data_19704 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19704 _Entry.Title ; Neurotoxin II from snake venom Naja Oxiana in solution ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-12-26 _Entry.Accession_date 2013-12-26 _Entry.Last_release_date 2015-01-26 _Entry.Original_release_date 2015-01-26 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details ; Side chains dynamics from 13CH, 13CH2, 13CH3, 15NH, and 15NH2 NMR relaxation: R1, R2, NOE, dipole-dipole cross-correlation contribution to R1 and R2. Simulated NMR parameters from molecular dynamics trajectory. ; _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Dmitry Lesovoy . M. . . 19704 2 Svetlana Nolde . B. . . 19704 3 Eduard Bocharov . V. . . 19704 4 Ekaterina Lyukmanova . N. . . 19704 5 Alexander Arseniev . S. . . 19704 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19704 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID '13C relaxation' . 19704 'Central Asian cobra' . 19704 'Naja oxiana' . 19704 'Oxus cobra' . 19704 'force fields optimization' . 19704 'molecular dynamics' . 19704 'molecular dynamics protocol optimization' . 19704 'molecular mechanics force fields' . 19704 'neurotoxin II' . 19704 'short neurotoxin 1' . 19704 'side chain dynamics' . 19704 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID H_exch_protection_factors 2 19704 assigned_chemical_shifts 1 19704 coupling_constants 1 19704 dipole_dipole_cross_correlations 2 19704 heteronucl_NOEs 1 19704 heteronucl_T1_relaxation 1 19704 heteronucl_T2_relaxation 1 19704 theoretical_chem_shifts 2 19704 theoretical_coupling_constants 2 19704 theoretical_dipole_dipole_cross_correlations 4 19704 theoretical_heteronucl_NOEs 2 19704 theoretical_heteronucl_T1_relaxation 2 19704 theoretical_heteronucl_T2_relaxation 2 19704 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 282 19704 '15N chemical shifts' 83 19704 '1H chemical shifts' 416 19704 'H exchange protection factors' 39 19704 'T1 relaxation values' 666 19704 'T2 relaxation values' 183 19704 'coupling constants' 729 19704 'dipole-dipole cross correlation relaxation values' 381 19704 'heteronuclear NOE values' 657 19704 'pKa values' 8 19704 'theoretical chemical shifts' 1376 19704 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 . . 2015-10-27 2013-12-24 update author 'update datasets, etc.' 19704 1 . . 2015-01-26 2013-12-24 original author 'original release' 19704 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5052 'Old 1H chemical shifts at pH=3.0' 19704 BMRB 5690 'Current data is the refinement of the old one' 19704 PDB 1NOR 'Old structure at pH=3.0' 19704 PDB 2MJ4 'BMRB Entry Tracking System' 19704 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 19704 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; An NMR-based approach for validation of protein side-chains dynamics in silico ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'To be Published' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Dmitry Lesovoy . M. . . 19704 1 2 Svetlana Nolde . B. . . 19704 1 3 Eduard Bocharov . V. . . 19704 1 4 Ekaterina Lyukmanova . N. . . 19704 1 5 Maxim Dubinnyi . A. . . 19704 1 6 Alexander Arseniev . S. . . 19704 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19704 _Assembly.ID 1 _Assembly.Name 'Neurotoxin II from snake venom Naja Oxiana' _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Neurotoxin II' 1 $Neurotoxin_II A . yes native no no . . . 19704 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 23 23 SG . . . . . . . . . . . . 19704 1 2 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 17 17 SG . . . . . . . . . . . . 19704 1 3 disulfide single . 1 . 1 CYS 17 17 SG . 1 . 1 CYS 40 40 SG . . . . . . . . . . . . 19704 1 4 disulfide single . 1 . 1 CYS 42 42 SG . 1 . 1 CYS 53 53 SG . . . . . . . . . . . . 19704 1 5 disulfide single . 1 . 1 CYS 54 54 SG . 1 . 1 CYS 59 59 SG . . . . . . . . . . . . 19704 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Neurotoxin_II _Entity.Sf_category entity _Entity.Sf_framecode Neurotoxin_II _Entity.Entry_ID 19704 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; LECHNQQSSQPPTTKTCSGE TNCYKKWWSDHRGTIIERGC GCPKVKPGVNLNCCRTDRCN N ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 61 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6895.811 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes PDB 1nor . 'NEUROTOXIN II' . . . . . . . . . . . . . . 19704 1 2 yes PRF 730936A . 'neurotoxin II' . . . . . . . . . . . . . . 19704 1 3 yes UNP P01427 . 'Short neurotoxin 1' . . . . . . . . . . . . . . 19704 1 4 no BMRB 16060 . NT_II . . . . . 100.00 61 100.00 100.00 9.43e-36 . . . . 19704 1 5 no PDB 1JE9 . 'Nmr Solution Structure Of Nt2' . . . . . 100.00 61 98.36 98.36 5.19e-35 . . . . 19704 1 6 no PDB 1NOR . 'Two-Dimensional 1h-Nmr Study Of The Spatial Structure Of Neurotoxin Ii From Naja Oxiana' . . . . . 100.00 61 100.00 100.00 9.43e-36 . . . . 19704 1 7 no PDB 2MJ4 . 'Neurotoxin Ii From Snake Venom Naja Oxiana In Solution' . . . . . 100.00 61 100.00 100.00 9.43e-36 . . . . 19704 1 8 no SP P01427 . 'RecName: Full=Short neurotoxin 1; AltName: Full=Neurotoxin II; Short=NTX II; AltName: Full=Neurotoxin alpha' . . . . . 100.00 61 100.00 100.00 9.43e-36 . . . . 19704 1 9 no SP P59276 . 'RecName: Full=Cobrotoxin-c; Short=CBT-c; AltName: Full=Short neurotoxin II; Short=NT2' . . . . . 100.00 61 98.36 98.36 5.19e-35 . . . . 19704 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 . LEU . 19704 1 2 . GLU . 19704 1 3 . CYS . 19704 1 4 . HIS . 19704 1 5 . ASN . 19704 1 6 . GLN . 19704 1 7 . GLN . 19704 1 8 . SER . 19704 1 9 . SER . 19704 1 10 . GLN . 19704 1 11 . PRO . 19704 1 12 . PRO . 19704 1 13 . THR . 19704 1 14 . THR . 19704 1 15 . LYS . 19704 1 16 . THR . 19704 1 17 . CYS . 19704 1 18 . SER . 19704 1 19 . GLY . 19704 1 20 . GLU . 19704 1 21 . THR . 19704 1 22 . ASN . 19704 1 23 . CYS . 19704 1 24 . TYR . 19704 1 25 . LYS . 19704 1 26 . LYS . 19704 1 27 . TRP . 19704 1 28 . TRP . 19704 1 29 . SER . 19704 1 30 . ASP . 19704 1 31 . HIS . 19704 1 32 . ARG . 19704 1 33 . GLY . 19704 1 34 . THR . 19704 1 35 . ILE . 19704 1 36 . ILE . 19704 1 37 . GLU . 19704 1 38 . ARG . 19704 1 39 . GLY . 19704 1 40 . CYS . 19704 1 41 . GLY . 19704 1 42 . CYS . 19704 1 43 . PRO . 19704 1 44 . LYS . 19704 1 45 . VAL . 19704 1 46 . LYS . 19704 1 47 . PRO . 19704 1 48 . GLY . 19704 1 49 . VAL . 19704 1 50 . ASN . 19704 1 51 . LEU . 19704 1 52 . ASN . 19704 1 53 . CYS . 19704 1 54 . CYS . 19704 1 55 . ARG . 19704 1 56 . THR . 19704 1 57 . ASP . 19704 1 58 . ARG . 19704 1 59 . CYS . 19704 1 60 . ASN . 19704 1 61 . ASN . 19704 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 . LEU 1 1 19704 1 . GLU 2 2 19704 1 . CYS 3 3 19704 1 . HIS 4 4 19704 1 . ASN 5 5 19704 1 . GLN 6 6 19704 1 . GLN 7 7 19704 1 . SER 8 8 19704 1 . SER 9 9 19704 1 . GLN 10 10 19704 1 . PRO 11 11 19704 1 . PRO 12 12 19704 1 . THR 13 13 19704 1 . THR 14 14 19704 1 . LYS 15 15 19704 1 . THR 16 16 19704 1 . CYS 17 17 19704 1 . SER 18 18 19704 1 . GLY 19 19 19704 1 . GLU 20 20 19704 1 . THR 21 21 19704 1 . ASN 22 22 19704 1 . CYS 23 23 19704 1 . TYR 24 24 19704 1 . LYS 25 25 19704 1 . LYS 26 26 19704 1 . TRP 27 27 19704 1 . TRP 28 28 19704 1 . SER 29 29 19704 1 . ASP 30 30 19704 1 . HIS 31 31 19704 1 . ARG 32 32 19704 1 . GLY 33 33 19704 1 . THR 34 34 19704 1 . ILE 35 35 19704 1 . ILE 36 36 19704 1 . GLU 37 37 19704 1 . ARG 38 38 19704 1 . GLY 39 39 19704 1 . CYS 40 40 19704 1 . GLY 41 41 19704 1 . CYS 42 42 19704 1 . PRO 43 43 19704 1 . LYS 44 44 19704 1 . VAL 45 45 19704 1 . LYS 46 46 19704 1 . PRO 47 47 19704 1 . GLY 48 48 19704 1 . VAL 49 49 19704 1 . ASN 50 50 19704 1 . LEU 51 51 19704 1 . ASN 52 52 19704 1 . CYS 53 53 19704 1 . CYS 54 54 19704 1 . ARG 55 55 19704 1 . THR 56 56 19704 1 . ASP 57 57 19704 1 . ARG 58 58 19704 1 . CYS 59 59 19704 1 . ASN 60 60 19704 1 . ASN 61 61 19704 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 19704 _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 $Neurotoxin_II . 8657 organism . 'Naja oxiana' 'Central Asian cobra' . . Eukaryota Metazoa Naja oxiana . . . . . . . . . . . . . 19704 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 19704 _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 $Neurotoxin_II . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . NTII . . ; Neurotoxin II was produced and purified similarly to [E.V. Bocharov, E.N. Lyukmanova, Ya.S. Ermolyuk, A.A. Shulga, K.A. Pluzhnikov, D.A. Dolgikh, M.P. Kirpichnikov, A.S. Arseniev. Resonance assignment of 13C-15N-labeled snake neurotoxin II from Naja oxiana. Appl. Magn. Reson. (2003), 24: 247-254] with some differences. Briefly, Escherichia coli BL21 cells transformed by the NTII expression vector were grown at 28 C in M9 minimal medium (0.4% glycerol, 3 g/l KH2PO4, 6 g/l Na2HPO4, 0.5 g/l NaCl, 0.24 g/l MgSO4, 0.01 g/l CaCl2, 2 g/l NH4Cl, 1% thiamine chloride, 0.2% yeast extract) containing ampicillin (100 g/ml). Cells were collected by centrifugation at OD600 = 0.5 and then resuspended in the same volume of M9 medium containing 15NH4Cl (15N>99%; Martek Biosciences, Columbia) and [U-13C]-glucose (CIL, USA), as nitrogen and carbon sources, respectively. Gene expression was induced by increasing the cultivation temperature up to 37 C and cells were grown additionally for 48 h. The toxin was accumulated mainly in the growth medium. The cell culture was centrifuged (14000 g, 30 min, 4 C). Then growth medium was acidified to pH 4.5, heated at 70 C during 30 minutes and centrifuged once more (14000 g, 30 min, 4 C). The supernatant was diluted two-fold with Milli-Q water (Millipore, USA). First step of purification was made using cation-exchange SP-Sepharose Fast Flow resin (GE Healthcare, USA), equilibrated in 10 mM CH3COONa, pH 5.0. Protein fractions were eluted in the linear gradient of NaCl (from 0 mM to 1 M) and fractions containing neurotoxin were collected at 0.25 mM NaCl. After that the toxin were additionally purified on a MonoS HR5/5 column (GE Healthcare, USA), equilibrated with 10 mM CH3COONa, pH 5.0 and eluted from the column with 0.4 M NaCl. The buffer of protein sample was changed to 0.2 M CH3COOH using NAP -10 columns (GE Healthcare, USA). Finally NTII was lyophilized on an Alpha I-5 freeze dryer (Martin Christ Gefriertrocknungsanlagen GmbH, Germany). The yield of 15N-13C-NTII was ~ 15 mg/l of bacterial culture. ; 19704 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19704 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Neurotoxin II' '[U-99% 13C; U-99% 15N]' . . 1 $Neurotoxin_II . . 1 . . mM . . . . 19704 1 2 'sodium azide' 'natural abundance' . . . . . . 0.3 . . mM . . . . 19704 1 3 'citric acid' 'natural abundance' . . . . . . 10 . . mM . . . . 19704 1 4 Na2HPO4 'natural abundance' . . . . . . 20 . . mM . . . . 19704 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19704 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Neurotoxin II' '[U-99% 15N]' . . 1 $Neurotoxin_II . . 1 . . mM . . . . 19704 2 2 'sodium azide' 'natural abundance' . . . . . . 0.3 . . mM . . . . 19704 2 3 'citric acid' 'natural abundance' . . . . . . 10 . . mM . . . . 19704 2 4 Na2HPO4 'natural abundance' . . . . . . 20 . . mM . . . . 19704 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 19704 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '50% H2O/50% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Neurotoxin II' '[U-99% 15N]' . . 1 $Neurotoxin_II . . 1 . . mM . . . . 19704 3 2 'sodium azide' 'natural abundance' . . . . . . 0.3 . . mM . . . . 19704 3 3 'citric acid' 'natural abundance' . . . . . . 10 . . mM . . . . 19704 3 4 Na2HPO4 'natural abundance' . . . . . . 20 . . mM . . . . 19704 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 19704 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Neurotoxin II' 'natural abundance' . . 1 $Neurotoxin_II . . 2 . . mM . . . . 19704 4 2 'sodium azide' 'natural abundance' . . . . . . 0.3 . . mM . . . . 19704 4 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19704 _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 'ionic strength' 50 . mM 19704 1 pH 5.0 . pH 19704 1 pressure 1 . atm 19704 1 temperature 303 . K 19704 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19704 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version 3.0 _Software.DOI . _Software.Details 'Linux version' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' ; Institute of Biophysical Chemistry and the Frankfurt Institute of Advanced Studies (FIAS) of the Goethe University Frankfurt am Main ; http://www.cyana.org/wiki/index.php/Main_Page 19704 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19704 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 19704 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version 1.8.4 _Software.DOI . _Software.Details 'Linux version' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Rochus Keller' ; Institute of Molecular Biology and Biophysics, ETH Z rich rkeller@nmr.ch ; http://cara.nmr.ch/doku.php 19704 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19704 2 stop_ save_ save_Mathematica _Software.Sf_category software _Software.Sf_framecode Mathematica _Software.Entry_ID 19704 _Software.ID 3 _Software.Type . _Software.Name Mathematica _Software.Version . _Software.DOI . _Software.Details 'Linux version' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Wolfram Research' . http://www.wolfram.com/mathematica/ 19704 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19704 3 stop_ save_ save_NMRPipe(ACME) _Software.Sf_category software _Software.Sf_framecode NMRPipe(ACME) _Software.Entry_ID 19704 _Software.ID 4 _Software.Type . _Software.Name NMRPipe(ACME) _Software.Version . _Software.DOI . _Software.Details 'Linux version' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Zhengrong and Bax' . . 19704 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19704 4 processing 19704 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19704 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details '800153761 Hz' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19704 _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 spectrometer_1 Bruker Avance . 800 '800153761 Hz' . . 19704 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 19704 _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 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19704 1 2 '2D 1H-13C constant time HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19704 1 3 '2D 1H-13C constant time HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19704 1 4 '2D 13C-15N HSQC carbon detected' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19704 1 5 '2D 13C->13C carbon detected' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19704 1 6 '2D 1H->(13C)->13C carbon detected' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19704 1 7 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19704 1 8 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19704 1 9 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19704 1 10 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19704 1 11 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19704 1 12 '3D HNHA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19704 1 13 '3D HNHB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19704 1 14 '2D DQF-COSY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19704 1 15 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19704 1 16 '3D 1H-13C(constant time) NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19704 1 17 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19704 1 18 '2D 1H-15N CLEANEX' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19704 1 19 '3D HNCO modifined for hidrogen bonds detection' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19704 1 20 '2D 1H-15N HSQC spectra set for H/D exchange' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19704 1 21 '2D(1H-15N) spectra set for 15N R1' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19704 1 22 '2D(1H-15N) spectra set for NH-NH dipolar cross-correlation contribution to 15N R1' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19704 1 23 '2D(1H-15N) spectra set for 15N R2' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19704 1 24 '2D(1H-15N) spectra set for 15N-1H NOE' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19704 1 25 '2D(1H-13C) spectra set for 13C R1' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19704 1 26 '2D(1H-13C) spectra set for 13C-1H NOE' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19704 1 27 '2D(1H-13C) spectra set for CH-CH dipolar cross-correlation contribution to 13C R1' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19704 1 28 '2D(1H-13C) spectra set for CH-CH dipolar cross-correlation contribution to 13C R2' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19704 1 29 '2D(1H-15N) spectra set for 15N R1' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19704 1 30 '2D(1H-15N) spectra set for 15N R2' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19704 1 31 '2D(1H-15N) spectra set for 15N-1H NOE' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19704 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19704 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 19704 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 19704 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 19704 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_Neurotoxin_II_13C_15N_1H _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Neurotoxin_II_13C_15N_1H _Assigned_chem_shift_list.Entry_ID 19704 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 19704 1 2 '2D 1H-13C constant time HSQC aliphatic' . . . 19704 1 3 '2D 1H-13C constant time HSQC aromatic' . . . 19704 1 4 '2D 13C-15N HSQC carbon detected' . . . 19704 1 5 '2D 13C->13C carbon detected' . . . 19704 1 6 '2D 1H->(13C)->13C carbon detected' . . . 19704 1 7 '3D HNCO' . . . 19704 1 8 '3D HNCA' . . . 19704 1 9 '3D HN(CO)CA' . . . 19704 1 10 '3D HN(CA)CO' . . . 19704 1 11 '3D HCCH-TOCSY' . . . 19704 1 16 '3D 1H-13C(constant time) NOESY aliphatic' . . . 19704 1 17 '3D 1H-13C NOESY aromatic' . . . 19704 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $CARA . . 19704 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 LEU HA H 1 4.104 0.020 . 1 . . . . . 1 LEU HA . 19704 1 2 . 1 1 1 1 LEU HB2 H 1 1.448 0.020 . 1 . . . . . 1 LEU HB2 . 19704 1 3 . 1 1 1 1 LEU HB3 H 1 1.486 0.020 . 1 . . . . . 1 LEU HB3 . 19704 1 4 . 1 1 1 1 LEU HG H 1 1.375 0.020 . 1 . . . . . 1 LEU HG . 19704 1 5 . 1 1 1 1 LEU HD11 H 1 0.656 0.020 . 2 . . . . . 1 LEU HD11 . 19704 1 6 . 1 1 1 1 LEU HD12 H 1 0.656 0.020 . 2 . . . . . 1 LEU HD12 . 19704 1 7 . 1 1 1 1 LEU HD13 H 1 0.656 0.020 . 2 . . . . . 1 LEU HD13 . 19704 1 8 . 1 1 1 1 LEU HD21 H 1 0.552 0.020 . 2 . . . . . 1 LEU HD21 . 19704 1 9 . 1 1 1 1 LEU HD22 H 1 0.552 0.020 . 2 . . . . . 1 LEU HD22 . 19704 1 10 . 1 1 1 1 LEU HD23 H 1 0.552 0.020 . 2 . . . . . 1 LEU HD23 . 19704 1 11 . 1 1 1 1 LEU C C 13 170.532 0.400 . 1 . . . . . 1 LEU C . 19704 1 12 . 1 1 1 1 LEU CA C 13 53.650 0.400 . 1 . . . . . 1 LEU CA . 19704 1 13 . 1 1 1 1 LEU CB C 13 42.643 0.400 . 1 . . . . . 1 LEU CB . 19704 1 14 . 1 1 1 1 LEU CG C 13 25.740 0.400 . 1 . . . . . 1 LEU CG . 19704 1 15 . 1 1 1 1 LEU CD1 C 13 21.441 0.400 . 1 . . . . . 1 LEU CD1 . 19704 1 16 . 1 1 1 1 LEU CD2 C 13 25.299 0.400 . 1 . . . . . 1 LEU CD2 . 19704 1 17 . 1 1 2 2 GLU H H 1 8.870 0.020 . 1 . . . . . 2 GLU H . 19704 1 18 . 1 1 2 2 GLU HA H 1 5.038 0.020 . 1 . . . . . 2 GLU HA . 19704 1 19 . 1 1 2 2 GLU HB2 H 1 1.730 0.020 . 1 . . . . . 2 GLU HB2 . 19704 1 20 . 1 1 2 2 GLU HB3 H 1 1.730 0.020 . 1 . . . . . 2 GLU HB3 . 19704 1 21 . 1 1 2 2 GLU HG2 H 1 1.859 0.020 . 1 . . . . . 2 GLU HG2 . 19704 1 22 . 1 1 2 2 GLU HG3 H 1 1.996 0.020 . 1 . . . . . 2 GLU HG3 . 19704 1 23 . 1 1 2 2 GLU C C 13 174.236 0.400 . 1 . . . . . 2 GLU C . 19704 1 24 . 1 1 2 2 GLU CA C 13 53.432 0.400 . 1 . . . . . 2 GLU CA . 19704 1 25 . 1 1 2 2 GLU CB C 13 30.992 0.400 . 1 . . . . . 2 GLU CB . 19704 1 26 . 1 1 2 2 GLU CG C 13 35.069 0.400 . 1 . . . . . 2 GLU CG . 19704 1 27 . 1 1 2 2 GLU CD C 13 181.659 0.400 . 1 . . . . . 2 GLU CD . 19704 1 28 . 1 1 2 2 GLU N N 15 127.735 0.400 . 1 . . . . . 2 GLU N . 19704 1 29 . 1 1 3 3 CYS H H 1 8.664 0.020 . 1 . . . . . 3 CYS H . 19704 1 30 . 1 1 3 3 CYS HA H 1 5.051 0.020 . 1 . . . . . 3 CYS HA . 19704 1 31 . 1 1 3 3 CYS HB2 H 1 2.308 0.020 . 1 . . . . . 3 CYS HB2 . 19704 1 32 . 1 1 3 3 CYS HB3 H 1 2.887 0.020 . 1 . . . . . 3 CYS HB3 . 19704 1 33 . 1 1 3 3 CYS C C 13 174.727 0.400 . 1 . . . . . 3 CYS C . 19704 1 34 . 1 1 3 3 CYS CA C 13 50.417 0.400 . 1 . . . . . 3 CYS CA . 19704 1 35 . 1 1 3 3 CYS CB C 13 39.929 0.400 . 1 . . . . . 3 CYS CB . 19704 1 36 . 1 1 3 3 CYS N N 15 120.495 0.400 . 1 . . . . . 3 CYS N . 19704 1 37 . 1 1 4 4 HIS H H 1 9.647 0.020 . 1 . . . . . 4 HIS H . 19704 1 38 . 1 1 4 4 HIS HA H 1 5.171 0.020 . 1 . . . . . 4 HIS HA . 19704 1 39 . 1 1 4 4 HIS HB2 H 1 2.655 0.020 . 1 . . . . . 4 HIS HB2 . 19704 1 40 . 1 1 4 4 HIS HB3 H 1 3.548 0.020 . 1 . . . . . 4 HIS HB3 . 19704 1 41 . 1 1 4 4 HIS HD2 H 1 6.578 0.020 . 1 . . . . . 4 HIS HD2 . 19704 1 42 . 1 1 4 4 HIS HE1 H 1 7.992 0.020 . 1 . . . . . 4 HIS HE1 . 19704 1 43 . 1 1 4 4 HIS C C 13 175.445 0.400 . 1 . . . . . 4 HIS C . 19704 1 44 . 1 1 4 4 HIS CA C 13 57.135 0.400 . 1 . . . . . 4 HIS CA . 19704 1 45 . 1 1 4 4 HIS CB C 13 27.353 0.400 . 1 . . . . . 4 HIS CB . 19704 1 46 . 1 1 4 4 HIS CG C 13 130.389 0.400 . 1 . . . . . 4 HIS CG . 19704 1 47 . 1 1 4 4 HIS CD2 C 13 122.738 0.400 . 1 . . . . . 4 HIS CD2 . 19704 1 48 . 1 1 4 4 HIS CE1 C 13 137.253 0.400 . 1 . . . . . 4 HIS CE1 . 19704 1 49 . 1 1 4 4 HIS N N 15 120.439 0.400 . 1 . . . . . 4 HIS N . 19704 1 50 . 1 1 5 5 ASN H H 1 8.284 0.020 . 1 . . . . . 5 ASN H . 19704 1 51 . 1 1 5 5 ASN HA H 1 4.798 0.020 . 1 . . . . . 5 ASN HA . 19704 1 52 . 1 1 5 5 ASN HB2 H 1 3.040 0.020 . 1 . . . . . 5 ASN HB2 . 19704 1 53 . 1 1 5 5 ASN HB3 H 1 2.027 0.020 . 1 . . . . . 5 ASN HB3 . 19704 1 54 . 1 1 5 5 ASN HD21 H 1 7.529 0.020 . 1 . . . . . 5 ASN HD21 . 19704 1 55 . 1 1 5 5 ASN HD22 H 1 6.986 0.020 . 1 . . . . . 5 ASN HD22 . 19704 1 56 . 1 1 5 5 ASN C C 13 173.159 0.400 . 1 . . . . . 5 ASN C . 19704 1 57 . 1 1 5 5 ASN CA C 13 51.110 0.400 . 1 . . . . . 5 ASN CA . 19704 1 58 . 1 1 5 5 ASN CB C 13 37.952 0.400 . 1 . . . . . 5 ASN CB . 19704 1 59 . 1 1 5 5 ASN CG C 13 176.679 0.400 . 1 . . . . . 5 ASN CG . 19704 1 60 . 1 1 5 5 ASN N N 15 116.539 0.400 . 1 . . . . . 5 ASN N . 19704 1 61 . 1 1 5 5 ASN ND2 N 15 113.547 0.400 . 1 . . . . . 5 ASN ND2 . 19704 1 62 . 1 1 6 6 GLN H H 1 9.069 0.020 . 1 . . . . . 6 GLN H . 19704 1 63 . 1 1 6 6 GLN HA H 1 4.508 0.020 . 1 . . . . . 6 GLN HA . 19704 1 64 . 1 1 6 6 GLN HB2 H 1 1.864 0.020 . 1 . . . . . 6 GLN HB2 . 19704 1 65 . 1 1 6 6 GLN HB3 H 1 2.583 0.020 . 1 . . . . . 6 GLN HB3 . 19704 1 66 . 1 1 6 6 GLN HG2 H 1 2.576 0.020 . 1 . . . . . 6 GLN HG2 . 19704 1 67 . 1 1 6 6 GLN HG3 H 1 1.912 0.020 . 1 . . . . . 6 GLN HG3 . 19704 1 68 . 1 1 6 6 GLN HE21 H 1 7.725 0.020 . 1 . . . . . 6 GLN HE21 . 19704 1 69 . 1 1 6 6 GLN HE22 H 1 6.501 0.020 . 1 . . . . . 6 GLN HE22 . 19704 1 70 . 1 1 6 6 GLN C C 13 173.856 0.400 . 1 . . . . . 6 GLN C . 19704 1 71 . 1 1 6 6 GLN CA C 13 54.973 0.400 . 1 . . . . . 6 GLN CA . 19704 1 72 . 1 1 6 6 GLN CB C 13 25.850 0.400 . 1 . . . . . 6 GLN CB . 19704 1 73 . 1 1 6 6 GLN CG C 13 32.409 0.400 . 1 . . . . . 6 GLN CG . 19704 1 74 . 1 1 6 6 GLN CD C 13 180.831 0.400 . 1 . . . . . 6 GLN CD . 19704 1 75 . 1 1 6 6 GLN N N 15 126.434 0.400 . 1 . . . . . 6 GLN N . 19704 1 76 . 1 1 6 6 GLN NE2 N 15 109.365 0.400 . 1 . . . . . 6 GLN NE2 . 19704 1 77 . 1 1 7 7 GLN H H 1 8.393 0.020 . 1 . . . . . 7 GLN H . 19704 1 78 . 1 1 7 7 GLN HA H 1 4.735 0.020 . 1 . . . . . 7 GLN HA . 19704 1 79 . 1 1 7 7 GLN HB2 H 1 1.971 0.020 . 2 . . . . . 7 GLN HB2 . 19704 1 80 . 1 1 7 7 GLN HB3 H 1 2.142 0.020 . 2 . . . . . 7 GLN HB3 . 19704 1 81 . 1 1 7 7 GLN HG2 H 1 2.552 0.020 . 1 . . . . . 7 GLN HG2 . 19704 1 82 . 1 1 7 7 GLN HG3 H 1 2.552 0.020 . 1 . . . . . 7 GLN HG3 . 19704 1 83 . 1 1 7 7 GLN HE21 H 1 7.395 0.020 . 1 . . . . . 7 GLN HE21 . 19704 1 84 . 1 1 7 7 GLN HE22 H 1 6.905 0.020 . 1 . . . . . 7 GLN HE22 . 19704 1 85 . 1 1 7 7 GLN C C 13 175.782 0.400 . 1 . . . . . 7 GLN C . 19704 1 86 . 1 1 7 7 GLN CA C 13 53.731 0.400 . 1 . . . . . 7 GLN CA . 19704 1 87 . 1 1 7 7 GLN CB C 13 29.925 0.400 . 1 . . . . . 7 GLN CB . 19704 1 88 . 1 1 7 7 GLN CG C 13 33.439 0.400 . 1 . . . . . 7 GLN CG . 19704 1 89 . 1 1 7 7 GLN CD C 13 179.932 0.400 . 1 . . . . . 7 GLN CD . 19704 1 90 . 1 1 7 7 GLN N N 15 121.867 0.400 . 1 . . . . . 7 GLN N . 19704 1 91 . 1 1 7 7 GLN NE2 N 15 111.418 0.400 . 1 . . . . . 7 GLN NE2 . 19704 1 92 . 1 1 8 8 SER H H 1 9.651 0.020 . 1 . . . . . 8 SER H . 19704 1 93 . 1 1 8 8 SER HA H 1 3.836 0.020 . 1 . . . . . 8 SER HA . 19704 1 94 . 1 1 8 8 SER HB2 H 1 3.946 0.020 . 1 . . . . . 8 SER HB2 . 19704 1 95 . 1 1 8 8 SER HB3 H 1 4.093 0.020 . 1 . . . . . 8 SER HB3 . 19704 1 96 . 1 1 8 8 SER C C 13 173.893 0.400 . 1 . . . . . 8 SER C . 19704 1 97 . 1 1 8 8 SER CA C 13 59.315 0.400 . 1 . . . . . 8 SER CA . 19704 1 98 . 1 1 8 8 SER CB C 13 61.573 0.400 . 1 . . . . . 8 SER CB . 19704 1 99 . 1 1 8 8 SER N N 15 116.084 0.400 . 1 . . . . . 8 SER N . 19704 1 100 . 1 1 9 9 SER H H 1 8.253 0.020 . 1 . . . . . 9 SER H . 19704 1 101 . 1 1 9 9 SER HA H 1 4.623 0.020 . 1 . . . . . 9 SER HA . 19704 1 102 . 1 1 9 9 SER HB2 H 1 3.913 0.020 . 1 . . . . . 9 SER HB2 . 19704 1 103 . 1 1 9 9 SER HB3 H 1 3.951 0.020 . 1 . . . . . 9 SER HB3 . 19704 1 104 . 1 1 9 9 SER C C 13 173.119 0.400 . 1 . . . . . 9 SER C . 19704 1 105 . 1 1 9 9 SER CA C 13 56.718 0.400 . 1 . . . . . 9 SER CA . 19704 1 106 . 1 1 9 9 SER CB C 13 61.958 0.400 . 1 . . . . . 9 SER CB . 19704 1 107 . 1 1 9 9 SER N N 15 119.720 0.400 . 1 . . . . . 9 SER N . 19704 1 108 . 1 1 10 10 GLN H H 1 8.038 0.020 . 1 . . . . . 10 GLN H . 19704 1 109 . 1 1 10 10 GLN HA H 1 4.297 0.020 . 1 . . . . . 10 GLN HA . 19704 1 110 . 1 1 10 10 GLN HB2 H 1 1.966 0.020 . 1 . . . . . 10 GLN HB2 . 19704 1 111 . 1 1 10 10 GLN HB3 H 1 2.242 0.020 . 1 . . . . . 10 GLN HB3 . 19704 1 112 . 1 1 10 10 GLN HG2 H 1 2.424 0.020 . 2 . . . . . 10 GLN HG2 . 19704 1 113 . 1 1 10 10 GLN HG3 H 1 2.585 0.020 . 2 . . . . . 10 GLN HG3 . 19704 1 114 . 1 1 10 10 GLN HE21 H 1 7.554 0.020 . 1 . . . . . 10 GLN HE21 . 19704 1 115 . 1 1 10 10 GLN HE22 H 1 6.872 0.020 . 1 . . . . . 10 GLN HE22 . 19704 1 116 . 1 1 10 10 GLN C C 13 172.098 0.400 . 1 . . . . . 10 GLN C . 19704 1 117 . 1 1 10 10 GLN CA C 13 54.310 0.400 . 1 . . . . . 10 GLN CA . 19704 1 118 . 1 1 10 10 GLN CB C 13 26.550 0.400 . 1 . . . . . 10 GLN CB . 19704 1 119 . 1 1 10 10 GLN CG C 13 33.536 0.400 . 1 . . . . . 10 GLN CG . 19704 1 120 . 1 1 10 10 GLN CD C 13 179.724 0.400 . 1 . . . . . 10 GLN CD . 19704 1 121 . 1 1 10 10 GLN N N 15 121.130 0.400 . 1 . . . . . 10 GLN N . 19704 1 122 . 1 1 10 10 GLN NE2 N 15 112.206 0.400 . 1 . . . . . 10 GLN NE2 . 19704 1 123 . 1 1 11 11 PRO HA H 1 4.529 0.020 . 1 . . . . . 11 PRO HA . 19704 1 124 . 1 1 11 11 PRO HB2 H 1 1.731 0.020 . 1 . . . . . 11 PRO HB2 . 19704 1 125 . 1 1 11 11 PRO HB3 H 1 2.303 0.020 . 1 . . . . . 11 PRO HB3 . 19704 1 126 . 1 1 11 11 PRO HG2 H 1 2.105 0.020 . 1 . . . . . 11 PRO HG2 . 19704 1 127 . 1 1 11 11 PRO HG3 H 1 1.973 0.020 . 1 . . . . . 11 PRO HG3 . 19704 1 128 . 1 1 11 11 PRO HD2 H 1 3.572 0.020 . 1 . . . . . 11 PRO HD2 . 19704 1 129 . 1 1 11 11 PRO HD3 H 1 3.766 0.020 . 1 . . . . . 11 PRO HD3 . 19704 1 130 . 1 1 11 11 PRO C C 13 174.059 0.400 . 1 . . . . . 11 PRO C . 19704 1 131 . 1 1 11 11 PRO CA C 13 60.718 0.400 . 1 . . . . . 11 PRO CA . 19704 1 132 . 1 1 11 11 PRO CB C 13 30.046 0.400 . 1 . . . . . 11 PRO CB . 19704 1 133 . 1 1 11 11 PRO CG C 13 27.201 0.400 . 1 . . . . . 11 PRO CG . 19704 1 134 . 1 1 11 11 PRO CD C 13 49.202 0.400 . 1 . . . . . 11 PRO CD . 19704 1 135 . 1 1 11 11 PRO N N 15 136.317 0.400 . 1 . . . . . 11 PRO N . 19704 1 136 . 1 1 12 12 PRO HA H 1 3.775 0.020 . 1 . . . . . 12 PRO HA . 19704 1 137 . 1 1 12 12 PRO HB2 H 1 1.844 0.020 . 1 . . . . . 12 PRO HB2 . 19704 1 138 . 1 1 12 12 PRO HB3 H 1 1.885 0.020 . 1 . . . . . 12 PRO HB3 . 19704 1 139 . 1 1 12 12 PRO HG2 H 1 2.019 0.020 . 1 . . . . . 12 PRO HG2 . 19704 1 140 . 1 1 12 12 PRO HG3 H 1 1.816 0.020 . 1 . . . . . 12 PRO HG3 . 19704 1 141 . 1 1 12 12 PRO HD2 H 1 3.545 0.020 . 1 . . . . . 12 PRO HD2 . 19704 1 142 . 1 1 12 12 PRO HD3 H 1 3.779 0.020 . 1 . . . . . 12 PRO HD3 . 19704 1 143 . 1 1 12 12 PRO C C 13 175.895 0.400 . 1 . . . . . 12 PRO C . 19704 1 144 . 1 1 12 12 PRO CA C 13 62.814 0.400 . 1 . . . . . 12 PRO CA . 19704 1 145 . 1 1 12 12 PRO CB C 13 31.256 0.400 . 1 . . . . . 12 PRO CB . 19704 1 146 . 1 1 12 12 PRO CG C 13 26.923 0.400 . 1 . . . . . 12 PRO CG . 19704 1 147 . 1 1 12 12 PRO CD C 13 49.737 0.400 . 1 . . . . . 12 PRO CD . 19704 1 148 . 1 1 12 12 PRO N N 15 133.490 0.400 . 1 . . . . . 12 PRO N . 19704 1 149 . 1 1 13 13 THR H H 1 7.918 0.020 . 1 . . . . . 13 THR H . 19704 1 150 . 1 1 13 13 THR HA H 1 4.720 0.020 . 1 . . . . . 13 THR HA . 19704 1 151 . 1 1 13 13 THR HB H 1 4.489 0.020 . 1 . . . . . 13 THR HB . 19704 1 152 . 1 1 13 13 THR HG21 H 1 1.180 0.020 . 1 . . . . . 13 THR HG21 . 19704 1 153 . 1 1 13 13 THR HG22 H 1 1.180 0.020 . 1 . . . . . 13 THR HG22 . 19704 1 154 . 1 1 13 13 THR HG23 H 1 1.180 0.020 . 1 . . . . . 13 THR HG23 . 19704 1 155 . 1 1 13 13 THR C C 13 174.613 0.400 . 1 . . . . . 13 THR C . 19704 1 156 . 1 1 13 13 THR CA C 13 59.608 0.400 . 1 . . . . . 13 THR CA . 19704 1 157 . 1 1 13 13 THR CB C 13 72.165 0.400 . 1 . . . . . 13 THR CB . 19704 1 158 . 1 1 13 13 THR CG2 C 13 20.664 0.400 . 1 . . . . . 13 THR CG2 . 19704 1 159 . 1 1 13 13 THR N N 15 113.795 0.400 . 1 . . . . . 13 THR N . 19704 1 160 . 1 1 14 14 THR H H 1 8.612 0.020 . 1 . . . . . 14 THR H . 19704 1 161 . 1 1 14 14 THR HA H 1 4.996 0.020 . 1 . . . . . 14 THR HA . 19704 1 162 . 1 1 14 14 THR HB H 1 3.702 0.020 . 1 . . . . . 14 THR HB . 19704 1 163 . 1 1 14 14 THR HG21 H 1 0.445 0.020 . 1 . . . . . 14 THR HG21 . 19704 1 164 . 1 1 14 14 THR HG22 H 1 0.445 0.020 . 1 . . . . . 14 THR HG22 . 19704 1 165 . 1 1 14 14 THR HG23 H 1 0.445 0.020 . 1 . . . . . 14 THR HG23 . 19704 1 166 . 1 1 14 14 THR C C 13 172.085 0.400 . 1 . . . . . 14 THR C . 19704 1 167 . 1 1 14 14 THR CA C 13 59.268 0.400 . 1 . . . . . 14 THR CA . 19704 1 168 . 1 1 14 14 THR CB C 13 71.359 0.400 . 1 . . . . . 14 THR CB . 19704 1 169 . 1 1 14 14 THR CG2 C 13 20.569 0.400 . 1 . . . . . 14 THR CG2 . 19704 1 170 . 1 1 14 14 THR N N 15 113.678 0.400 . 1 . . . . . 14 THR N . 19704 1 171 . 1 1 15 15 LYS H H 1 8.719 0.020 . 1 . . . . . 15 LYS H . 19704 1 172 . 1 1 15 15 LYS HA H 1 4.623 0.020 . 1 . . . . . 15 LYS HA . 19704 1 173 . 1 1 15 15 LYS HB2 H 1 1.523 0.020 . 2 . . . . . 15 LYS HB2 . 19704 1 174 . 1 1 15 15 LYS HB3 H 1 1.709 0.020 . 2 . . . . . 15 LYS HB3 . 19704 1 175 . 1 1 15 15 LYS HG2 H 1 1.184 0.020 . 1 . . . . . 15 LYS HG2 . 19704 1 176 . 1 1 15 15 LYS HG3 H 1 1.184 0.020 . 1 . . . . . 15 LYS HG3 . 19704 1 177 . 1 1 15 15 LYS HD2 H 1 1.621 0.020 . 1 . . . . . 15 LYS HD2 . 19704 1 178 . 1 1 15 15 LYS HD3 H 1 1.665 0.020 . 1 . . . . . 15 LYS HD3 . 19704 1 179 . 1 1 15 15 LYS HE2 H 1 2.923 0.020 . 1 . . . . . 15 LYS HE2 . 19704 1 180 . 1 1 15 15 LYS HE3 H 1 3.020 0.020 . 1 . . . . . 15 LYS HE3 . 19704 1 181 . 1 1 15 15 LYS C C 13 173.408 0.400 . 1 . . . . . 15 LYS C . 19704 1 182 . 1 1 15 15 LYS CA C 13 53.470 0.400 . 1 . . . . . 15 LYS CA . 19704 1 183 . 1 1 15 15 LYS CB C 13 35.389 0.400 . 1 . . . . . 15 LYS CB . 19704 1 184 . 1 1 15 15 LYS CG C 13 22.763 0.400 . 1 . . . . . 15 LYS CG . 19704 1 185 . 1 1 15 15 LYS CD C 13 28.648 0.400 . 1 . . . . . 15 LYS CD . 19704 1 186 . 1 1 15 15 LYS CE C 13 41.255 0.400 . 1 . . . . . 15 LYS CE . 19704 1 187 . 1 1 15 15 LYS N N 15 118.848 0.400 . 1 . . . . . 15 LYS N . 19704 1 188 . 1 1 16 16 THR H H 1 8.568 0.020 . 1 . . . . . 16 THR H . 19704 1 189 . 1 1 16 16 THR HA H 1 4.466 0.020 . 1 . . . . . 16 THR HA . 19704 1 190 . 1 1 16 16 THR HB H 1 3.955 0.020 . 1 . . . . . 16 THR HB . 19704 1 191 . 1 1 16 16 THR HG21 H 1 1.183 0.020 . 1 . . . . . 16 THR HG21 . 19704 1 192 . 1 1 16 16 THR HG22 H 1 1.183 0.020 . 1 . . . . . 16 THR HG22 . 19704 1 193 . 1 1 16 16 THR HG23 H 1 1.183 0.020 . 1 . . . . . 16 THR HG23 . 19704 1 194 . 1 1 16 16 THR C C 13 173.947 0.400 . 1 . . . . . 16 THR C . 19704 1 195 . 1 1 16 16 THR CA C 13 62.004 0.400 . 1 . . . . . 16 THR CA . 19704 1 196 . 1 1 16 16 THR CB C 13 68.162 0.400 . 1 . . . . . 16 THR CB . 19704 1 197 . 1 1 16 16 THR CG2 C 13 21.013 0.400 . 1 . . . . . 16 THR CG2 . 19704 1 198 . 1 1 16 16 THR N N 15 119.522 0.400 . 1 . . . . . 16 THR N . 19704 1 199 . 1 1 17 17 CYS H H 1 8.806 0.020 . 1 . . . . . 17 CYS H . 19704 1 200 . 1 1 17 17 CYS HA H 1 4.801 0.020 . 1 . . . . . 17 CYS HA . 19704 1 201 . 1 1 17 17 CYS HB2 H 1 2.819 0.020 . 1 . . . . . 17 CYS HB2 . 19704 1 202 . 1 1 17 17 CYS HB3 H 1 3.541 0.020 . 1 . . . . . 17 CYS HB3 . 19704 1 203 . 1 1 17 17 CYS C C 13 174.293 0.400 . 1 . . . . . 17 CYS C . 19704 1 204 . 1 1 17 17 CYS CA C 13 52.113 0.400 . 1 . . . . . 17 CYS CA . 19704 1 205 . 1 1 17 17 CYS CB C 13 38.548 0.400 . 1 . . . . . 17 CYS CB . 19704 1 206 . 1 1 17 17 CYS N N 15 126.659 0.400 . 1 . . . . . 17 CYS N . 19704 1 207 . 1 1 18 18 SER H H 1 8.896 0.020 . 1 . . . . . 18 SER H . 19704 1 208 . 1 1 18 18 SER HA H 1 4.478 0.020 . 1 . . . . . 18 SER HA . 19704 1 209 . 1 1 18 18 SER HB2 H 1 3.822 0.020 . 2 . . . . . 18 SER HB2 . 19704 1 210 . 1 1 18 18 SER HB3 H 1 3.877 0.020 . 2 . . . . . 18 SER HB3 . 19704 1 211 . 1 1 18 18 SER C C 13 174.252 0.400 . 1 . . . . . 18 SER C . 19704 1 212 . 1 1 18 18 SER CA C 13 57.546 0.400 . 1 . . . . . 18 SER CA . 19704 1 213 . 1 1 18 18 SER CB C 13 61.955 0.400 . 1 . . . . . 18 SER CB . 19704 1 214 . 1 1 18 18 SER N N 15 120.410 0.400 . 1 . . . . . 18 SER N . 19704 1 215 . 1 1 19 19 GLY H H 1 8.571 0.020 . 1 . . . . . 19 GLY H . 19704 1 216 . 1 1 19 19 GLY HA2 H 1 3.743 0.020 . 1 . . . . . 19 GLY HA2 . 19704 1 217 . 1 1 19 19 GLY HA3 H 1 4.092 0.020 . 1 . . . . . 19 GLY HA3 . 19704 1 218 . 1 1 19 19 GLY C C 13 173.293 0.400 . 1 . . . . . 19 GLY C . 19704 1 219 . 1 1 19 19 GLY CA C 13 44.670 0.400 . 1 . . . . . 19 GLY CA . 19704 1 220 . 1 1 19 19 GLY N N 15 112.665 0.400 . 1 . . . . . 19 GLY N . 19704 1 221 . 1 1 20 20 GLU H H 1 7.771 0.020 . 1 . . . . . 20 GLU H . 19704 1 222 . 1 1 20 20 GLU HA H 1 4.568 0.020 . 1 . . . . . 20 GLU HA . 19704 1 223 . 1 1 20 20 GLU HB2 H 1 1.900 0.020 . 1 . . . . . 20 GLU HB2 . 19704 1 224 . 1 1 20 20 GLU HB3 H 1 2.171 0.020 . 1 . . . . . 20 GLU HB3 . 19704 1 225 . 1 1 20 20 GLU HG2 H 1 2.323 0.020 . 1 . . . . . 20 GLU HG2 . 19704 1 226 . 1 1 20 20 GLU HG3 H 1 2.278 0.020 . 1 . . . . . 20 GLU HG3 . 19704 1 227 . 1 1 20 20 GLU C C 13 175.322 0.400 . 1 . . . . . 20 GLU C . 19704 1 228 . 1 1 20 20 GLU CA C 13 55.447 0.400 . 1 . . . . . 20 GLU CA . 19704 1 229 . 1 1 20 20 GLU CB C 13 30.258 0.400 . 1 . . . . . 20 GLU CB . 19704 1 230 . 1 1 20 20 GLU CG C 13 34.904 0.400 . 1 . . . . . 20 GLU CG . 19704 1 231 . 1 1 20 20 GLU CD C 13 181.628 0.400 . 1 . . . . . 20 GLU CD . 19704 1 232 . 1 1 20 20 GLU N N 15 118.512 0.400 . 1 . . . . . 20 GLU N . 19704 1 233 . 1 1 21 21 THR H H 1 8.675 0.020 . 1 . . . . . 21 THR H . 19704 1 234 . 1 1 21 21 THR HA H 1 4.368 0.020 . 1 . . . . . 21 THR HA . 19704 1 235 . 1 1 21 21 THR HB H 1 4.363 0.020 . 1 . . . . . 21 THR HB . 19704 1 236 . 1 1 21 21 THR HG21 H 1 1.146 0.020 . 1 . . . . . 21 THR HG21 . 19704 1 237 . 1 1 21 21 THR HG22 H 1 1.146 0.020 . 1 . . . . . 21 THR HG22 . 19704 1 238 . 1 1 21 21 THR HG23 H 1 1.146 0.020 . 1 . . . . . 21 THR HG23 . 19704 1 239 . 1 1 21 21 THR C C 13 173.117 0.400 . 1 . . . . . 21 THR C . 19704 1 240 . 1 1 21 21 THR CA C 13 60.519 0.400 . 1 . . . . . 21 THR CA . 19704 1 241 . 1 1 21 21 THR CB C 13 68.968 0.400 . 1 . . . . . 21 THR CB . 19704 1 242 . 1 1 21 21 THR CG2 C 13 20.744 0.400 . 1 . . . . . 21 THR CG2 . 19704 1 243 . 1 1 21 21 THR N N 15 110.032 0.400 . 1 . . . . . 21 THR N . 19704 1 244 . 1 1 22 22 ASN H H 1 7.818 0.020 . 1 . . . . . 22 ASN H . 19704 1 245 . 1 1 22 22 ASN HA H 1 5.456 0.020 . 1 . . . . . 22 ASN HA . 19704 1 246 . 1 1 22 22 ASN HB2 H 1 2.287 0.020 . 1 . . . . . 22 ASN HB2 . 19704 1 247 . 1 1 22 22 ASN HB3 H 1 2.686 0.020 . 1 . . . . . 22 ASN HB3 . 19704 1 248 . 1 1 22 22 ASN HD21 H 1 7.146 0.020 . 1 . . . . . 22 ASN HD21 . 19704 1 249 . 1 1 22 22 ASN HD22 H 1 6.705 0.020 . 1 . . . . . 22 ASN HD22 . 19704 1 250 . 1 1 22 22 ASN C C 13 173.107 0.400 . 1 . . . . . 22 ASN C . 19704 1 251 . 1 1 22 22 ASN CA C 13 51.367 0.400 . 1 . . . . . 22 ASN CA . 19704 1 252 . 1 1 22 22 ASN CB C 13 43.937 0.400 . 1 . . . . . 22 ASN CB . 19704 1 253 . 1 1 22 22 ASN CG C 13 174.901 0.400 . 1 . . . . . 22 ASN CG . 19704 1 254 . 1 1 22 22 ASN N N 15 119.136 0.400 . 1 . . . . . 22 ASN N . 19704 1 255 . 1 1 22 22 ASN ND2 N 15 111.520 0.400 . 1 . . . . . 22 ASN ND2 . 19704 1 256 . 1 1 23 23 CYS H H 1 9.265 0.020 . 1 . . . . . 23 CYS H . 19704 1 257 . 1 1 23 23 CYS HA H 1 5.612 0.020 . 1 . . . . . 23 CYS HA . 19704 1 258 . 1 1 23 23 CYS HB2 H 1 2.725 0.020 . 1 . . . . . 23 CYS HB2 . 19704 1 259 . 1 1 23 23 CYS HB3 H 1 3.286 0.020 . 1 . . . . . 23 CYS HB3 . 19704 1 260 . 1 1 23 23 CYS C C 13 174.106 0.400 . 1 . . . . . 23 CYS C . 19704 1 261 . 1 1 23 23 CYS CA C 13 51.759 0.400 . 1 . . . . . 23 CYS CA . 19704 1 262 . 1 1 23 23 CYS CB C 13 38.731 0.400 . 1 . . . . . 23 CYS CB . 19704 1 263 . 1 1 23 23 CYS N N 15 116.239 0.400 . 1 . . . . . 23 CYS N . 19704 1 264 . 1 1 24 24 TYR H H 1 8.741 0.020 . 1 . . . . . 24 TYR H . 19704 1 265 . 1 1 24 24 TYR HA H 1 6.220 0.020 . 1 . . . . . 24 TYR HA . 19704 1 266 . 1 1 24 24 TYR HB2 H 1 2.949 0.020 . 1 . . . . . 24 TYR HB2 . 19704 1 267 . 1 1 24 24 TYR HB3 H 1 3.819 0.020 . 1 . . . . . 24 TYR HB3 . 19704 1 268 . 1 1 24 24 TYR HD1 H 1 6.698 0.020 . 1 . . . . . 24 TYR HD1 . 19704 1 269 . 1 1 24 24 TYR HD2 H 1 6.698 0.020 . 1 . . . . . 24 TYR HD2 . 19704 1 270 . 1 1 24 24 TYR HE1 H 1 6.539 0.020 . 1 . . . . . 24 TYR HE1 . 19704 1 271 . 1 1 24 24 TYR HE2 H 1 6.539 0.020 . 1 . . . . . 24 TYR HE2 . 19704 1 272 . 1 1 24 24 TYR C C 13 174.535 0.400 . 1 . . . . . 24 TYR C . 19704 1 273 . 1 1 24 24 TYR CA C 13 55.456 0.400 . 1 . . . . . 24 TYR CA . 19704 1 274 . 1 1 24 24 TYR CB C 13 41.038 0.400 . 1 . . . . . 24 TYR CB . 19704 1 275 . 1 1 24 24 TYR CD1 C 13 133.016 0.400 . 1 . . . . . 24 TYR CD1 . 19704 1 276 . 1 1 24 24 TYR CD2 C 13 133.016 0.400 . 1 . . . . . 24 TYR CD2 . 19704 1 277 . 1 1 24 24 TYR CE1 C 13 116.236 0.400 . 1 . . . . . 24 TYR CE1 . 19704 1 278 . 1 1 24 24 TYR CE2 C 13 116.236 0.400 . 1 . . . . . 24 TYR CE2 . 19704 1 279 . 1 1 24 24 TYR CZ C 13 157.220 0.400 . 1 . . . . . 24 TYR CZ . 19704 1 280 . 1 1 24 24 TYR N N 15 113.685 0.400 . 1 . . . . . 24 TYR N . 19704 1 281 . 1 1 25 25 LYS H H 1 9.104 0.020 . 1 . . . . . 25 LYS H . 19704 1 282 . 1 1 25 25 LYS HA H 1 5.087 0.020 . 1 . . . . . 25 LYS HA . 19704 1 283 . 1 1 25 25 LYS HB2 H 1 1.643 0.020 . 1 . . . . . 25 LYS HB2 . 19704 1 284 . 1 1 25 25 LYS HB3 H 1 1.972 0.020 . 1 . . . . . 25 LYS HB3 . 19704 1 285 . 1 1 25 25 LYS HG2 H 1 1.257 0.020 . 1 . . . . . 25 LYS HG2 . 19704 1 286 . 1 1 25 25 LYS HG3 H 1 1.257 0.020 . 1 . . . . . 25 LYS HG3 . 19704 1 287 . 1 1 25 25 LYS HD2 H 1 1.365 0.020 . 1 . . . . . 25 LYS HD2 . 19704 1 288 . 1 1 25 25 LYS HD3 H 1 1.365 0.020 . 1 . . . . . 25 LYS HD3 . 19704 1 289 . 1 1 25 25 LYS HE2 H 1 2.366 0.020 . 1 . . . . . 25 LYS HE2 . 19704 1 290 . 1 1 25 25 LYS HE3 H 1 2.366 0.020 . 1 . . . . . 25 LYS HE3 . 19704 1 291 . 1 1 25 25 LYS C C 13 172.539 0.400 . 1 . . . . . 25 LYS C . 19704 1 292 . 1 1 25 25 LYS CA C 13 55.316 0.400 . 1 . . . . . 25 LYS CA . 19704 1 293 . 1 1 25 25 LYS CB C 13 36.420 0.400 . 1 . . . . . 25 LYS CB . 19704 1 294 . 1 1 25 25 LYS CG C 13 25.231 0.400 . 1 . . . . . 25 LYS CG . 19704 1 295 . 1 1 25 25 LYS CD C 13 28.956 0.400 . 1 . . . . . 25 LYS CD . 19704 1 296 . 1 1 25 25 LYS CE C 13 41.004 0.400 . 1 . . . . . 25 LYS CE . 19704 1 297 . 1 1 25 25 LYS N N 15 125.693 0.400 . 1 . . . . . 25 LYS N . 19704 1 298 . 1 1 26 26 LYS H H 1 9.982 0.020 . 1 . . . . . 26 LYS H . 19704 1 299 . 1 1 26 26 LYS HA H 1 5.899 0.020 . 1 . . . . . 26 LYS HA . 19704 1 300 . 1 1 26 26 LYS HB2 H 1 1.927 0.020 . 2 . . . . . 26 LYS HB2 . 19704 1 301 . 1 1 26 26 LYS HB3 H 1 2.048 0.020 . 2 . . . . . 26 LYS HB3 . 19704 1 302 . 1 1 26 26 LYS HG2 H 1 1.535 0.020 . 1 . . . . . 26 LYS HG2 . 19704 1 303 . 1 1 26 26 LYS HG3 H 1 1.535 0.020 . 1 . . . . . 26 LYS HG3 . 19704 1 304 . 1 1 26 26 LYS HD2 H 1 1.559 0.020 . 1 . . . . . 26 LYS HD2 . 19704 1 305 . 1 1 26 26 LYS HD3 H 1 1.559 0.020 . 1 . . . . . 26 LYS HD3 . 19704 1 306 . 1 1 26 26 LYS HE2 H 1 2.686 0.020 . 2 . . . . . 26 LYS HE2 . 19704 1 307 . 1 1 26 26 LYS HE3 H 1 2.632 0.020 . 2 . . . . . 26 LYS HE3 . 19704 1 308 . 1 1 26 26 LYS C C 13 173.815 0.400 . 1 . . . . . 26 LYS C . 19704 1 309 . 1 1 26 26 LYS CA C 13 53.381 0.400 . 1 . . . . . 26 LYS CA . 19704 1 310 . 1 1 26 26 LYS CB C 13 37.099 0.400 . 1 . . . . . 26 LYS CB . 19704 1 311 . 1 1 26 26 LYS CG C 13 24.316 0.400 . 1 . . . . . 26 LYS CG . 19704 1 312 . 1 1 26 26 LYS CD C 13 29.878 0.400 . 1 . . . . . 26 LYS CD . 19704 1 313 . 1 1 26 26 LYS CE C 13 40.828 0.400 . 1 . . . . . 26 LYS CE . 19704 1 314 . 1 1 26 26 LYS N N 15 129.854 0.400 . 1 . . . . . 26 LYS N . 19704 1 315 . 1 1 27 27 TRP H H 1 9.119 0.020 . 1 . . . . . 27 TRP H . 19704 1 316 . 1 1 27 27 TRP HA H 1 6.212 0.020 . 1 . . . . . 27 TRP HA . 19704 1 317 . 1 1 27 27 TRP HB2 H 1 3.115 0.020 . 1 . . . . . 27 TRP HB2 . 19704 1 318 . 1 1 27 27 TRP HB3 H 1 3.266 0.020 . 1 . . . . . 27 TRP HB3 . 19704 1 319 . 1 1 27 27 TRP HD1 H 1 7.036 0.020 . 1 . . . . . 27 TRP HD1 . 19704 1 320 . 1 1 27 27 TRP HE1 H 1 10.296 0.020 . 1 . . . . . 27 TRP HE1 . 19704 1 321 . 1 1 27 27 TRP HE3 H 1 7.171 0.020 . 1 . . . . . 27 TRP HE3 . 19704 1 322 . 1 1 27 27 TRP HZ2 H 1 7.407 0.020 . 1 . . . . . 27 TRP HZ2 . 19704 1 323 . 1 1 27 27 TRP HZ3 H 1 6.855 0.020 . 1 . . . . . 27 TRP HZ3 . 19704 1 324 . 1 1 27 27 TRP HH2 H 1 7.124 0.020 . 1 . . . . . 27 TRP HH2 . 19704 1 325 . 1 1 27 27 TRP C C 13 172.810 0.400 . 1 . . . . . 27 TRP C . 19704 1 326 . 1 1 27 27 TRP CA C 13 56.267 0.400 . 1 . . . . . 27 TRP CA . 19704 1 327 . 1 1 27 27 TRP CB C 13 33.374 0.400 . 1 . . . . . 27 TRP CB . 19704 1 328 . 1 1 27 27 TRP CG C 13 111.132 0.400 . 1 . . . . . 27 TRP CG . 19704 1 329 . 1 1 27 27 TRP CD1 C 13 126.315 0.400 . 1 . . . . . 27 TRP CD1 . 19704 1 330 . 1 1 27 27 TRP CD2 C 13 129.090 0.400 . 1 . . . . . 27 TRP CD2 . 19704 1 331 . 1 1 27 27 TRP CE2 C 13 138.640 0.400 . 1 . . . . . 27 TRP CE2 . 19704 1 332 . 1 1 27 27 TRP CE3 C 13 120.695 0.400 . 1 . . . . . 27 TRP CE3 . 19704 1 333 . 1 1 27 27 TRP CZ2 C 13 113.903 0.400 . 1 . . . . . 27 TRP CZ2 . 19704 1 334 . 1 1 27 27 TRP CZ3 C 13 120.914 0.400 . 1 . . . . . 27 TRP CZ3 . 19704 1 335 . 1 1 27 27 TRP CH2 C 13 123.806 0.400 . 1 . . . . . 27 TRP CH2 . 19704 1 336 . 1 1 27 27 TRP N N 15 123.412 0.400 . 1 . . . . . 27 TRP N . 19704 1 337 . 1 1 27 27 TRP NE1 N 15 130.930 0.400 . 1 . . . . . 27 TRP NE1 . 19704 1 338 . 1 1 28 28 TRP H H 1 8.679 0.020 . 1 . . . . . 28 TRP H . 19704 1 339 . 1 1 28 28 TRP HA H 1 5.017 0.020 . 1 . . . . . 28 TRP HA . 19704 1 340 . 1 1 28 28 TRP HB2 H 1 3.327 0.020 . 1 . . . . . 28 TRP HB2 . 19704 1 341 . 1 1 28 28 TRP HB3 H 1 3.590 0.020 . 1 . . . . . 28 TRP HB3 . 19704 1 342 . 1 1 28 28 TRP HD1 H 1 6.976 0.020 . 1 . . . . . 28 TRP HD1 . 19704 1 343 . 1 1 28 28 TRP HE1 H 1 10.257 0.020 . 1 . . . . . 28 TRP HE1 . 19704 1 344 . 1 1 28 28 TRP HE3 H 1 7.175 0.020 . 1 . . . . . 28 TRP HE3 . 19704 1 345 . 1 1 28 28 TRP HZ2 H 1 7.400 0.020 . 1 . . . . . 28 TRP HZ2 . 19704 1 346 . 1 1 28 28 TRP HZ3 H 1 6.731 0.020 . 1 . . . . . 28 TRP HZ3 . 19704 1 347 . 1 1 28 28 TRP HH2 H 1 7.158 0.020 . 1 . . . . . 28 TRP HH2 . 19704 1 348 . 1 1 28 28 TRP C C 13 171.959 0.400 . 1 . . . . . 28 TRP C . 19704 1 349 . 1 1 28 28 TRP CA C 13 56.106 0.400 . 1 . . . . . 28 TRP CA . 19704 1 350 . 1 1 28 28 TRP CB C 13 30.758 0.400 . 1 . . . . . 28 TRP CB . 19704 1 351 . 1 1 28 28 TRP CG C 13 110.020 0.400 . 1 . . . . . 28 TRP CG . 19704 1 352 . 1 1 28 28 TRP CD1 C 13 126.824 0.400 . 1 . . . . . 28 TRP CD1 . 19704 1 353 . 1 1 28 28 TRP CD2 C 13 129.086 0.400 . 1 . . . . . 28 TRP CD2 . 19704 1 354 . 1 1 28 28 TRP CE2 C 13 138.370 0.400 . 1 . . . . . 28 TRP CE2 . 19704 1 355 . 1 1 28 28 TRP CE3 C 13 120.075 0.400 . 1 . . . . . 28 TRP CE3 . 19704 1 356 . 1 1 28 28 TRP CZ2 C 13 114.017 0.400 . 1 . . . . . 28 TRP CZ2 . 19704 1 357 . 1 1 28 28 TRP CZ3 C 13 120.219 0.400 . 1 . . . . . 28 TRP CZ3 . 19704 1 358 . 1 1 28 28 TRP CH2 C 13 123.437 0.400 . 1 . . . . . 28 TRP CH2 . 19704 1 359 . 1 1 28 28 TRP N N 15 120.984 0.400 . 1 . . . . . 28 TRP N . 19704 1 360 . 1 1 28 28 TRP NE1 N 15 130.294 0.400 . 1 . . . . . 28 TRP NE1 . 19704 1 361 . 1 1 29 29 SER H H 1 8.552 0.020 . 1 . . . . . 29 SER H . 19704 1 362 . 1 1 29 29 SER HA H 1 5.246 0.020 . 1 . . . . . 29 SER HA . 19704 1 363 . 1 1 29 29 SER HB2 H 1 3.713 0.020 . 2 . . . . . 29 SER HB2 . 19704 1 364 . 1 1 29 29 SER HB3 H 1 3.837 0.020 . 2 . . . . . 29 SER HB3 . 19704 1 365 . 1 1 29 29 SER C C 13 173.021 0.400 . 1 . . . . . 29 SER C . 19704 1 366 . 1 1 29 29 SER CA C 13 56.493 0.400 . 1 . . . . . 29 SER CA . 19704 1 367 . 1 1 29 29 SER CB C 13 64.345 0.400 . 1 . . . . . 29 SER CB . 19704 1 368 . 1 1 29 29 SER N N 15 113.876 0.400 . 1 . . . . . 29 SER N . 19704 1 369 . 1 1 30 30 ASP H H 1 8.596 0.020 . 1 . . . . . 30 ASP H . 19704 1 370 . 1 1 30 30 ASP HA H 1 4.825 0.020 . 1 . . . . . 30 ASP HA . 19704 1 371 . 1 1 30 30 ASP HB2 H 1 3.110 0.020 . 2 . . . . . 30 ASP HB2 . 19704 1 372 . 1 1 30 30 ASP HB3 H 1 2.821 0.020 . 2 . . . . . 30 ASP HB3 . 19704 1 373 . 1 1 30 30 ASP C C 13 175.923 0.400 . 1 . . . . . 30 ASP C . 19704 1 374 . 1 1 30 30 ASP CA C 13 52.176 0.400 . 1 . . . . . 30 ASP CA . 19704 1 375 . 1 1 30 30 ASP CB C 13 41.496 0.400 . 1 . . . . . 30 ASP CB . 19704 1 376 . 1 1 30 30 ASP CG C 13 178.780 0.400 . 1 . . . . . 30 ASP CG . 19704 1 377 . 1 1 30 30 ASP N N 15 125.122 0.400 . 1 . . . . . 30 ASP N . 19704 1 378 . 1 1 31 31 HIS H H 1 8.772 0.020 . 1 . . . . . 31 HIS H . 19704 1 379 . 1 1 31 31 HIS HA H 1 4.386 0.020 . 1 . . . . . 31 HIS HA . 19704 1 380 . 1 1 31 31 HIS HB2 H 1 3.333 0.020 . 1 . . . . . 31 HIS HB2 . 19704 1 381 . 1 1 31 31 HIS HB3 H 1 3.280 0.020 . 1 . . . . . 31 HIS HB3 . 19704 1 382 . 1 1 31 31 HIS HD2 H 1 7.276 0.020 . 1 . . . . . 31 HIS HD2 . 19704 1 383 . 1 1 31 31 HIS HE1 H 1 8.454 0.020 . 1 . . . . . 31 HIS HE1 . 19704 1 384 . 1 1 31 31 HIS C C 13 174.685 0.400 . 1 . . . . . 31 HIS C . 19704 1 385 . 1 1 31 31 HIS CA C 13 57.535 0.400 . 1 . . . . . 31 HIS CA . 19704 1 386 . 1 1 31 31 HIS CB C 13 27.086 0.400 . 1 . . . . . 31 HIS CB . 19704 1 387 . 1 1 31 31 HIS CG C 13 131.178 0.400 . 1 . . . . . 31 HIS CG . 19704 1 388 . 1 1 31 31 HIS CD2 C 13 118.958 0.400 . 1 . . . . . 31 HIS CD2 . 19704 1 389 . 1 1 31 31 HIS CE1 C 13 136.064 0.400 . 1 . . . . . 31 HIS CE1 . 19704 1 390 . 1 1 31 31 HIS N N 15 117.632 0.400 . 1 . . . . . 31 HIS N . 19704 1 391 . 1 1 32 32 ARG H H 1 8.678 0.020 . 1 . . . . . 32 ARG H . 19704 1 392 . 1 1 32 32 ARG HA H 1 4.202 0.020 . 1 . . . . . 32 ARG HA . 19704 1 393 . 1 1 32 32 ARG HB2 H 1 1.815 0.020 . 2 . . . . . 32 ARG HB2 . 19704 1 394 . 1 1 32 32 ARG HB3 H 1 1.850 0.020 . 2 . . . . . 32 ARG HB3 . 19704 1 395 . 1 1 32 32 ARG HG2 H 1 1.519 0.020 . 2 . . . . . 32 ARG HG2 . 19704 1 396 . 1 1 32 32 ARG HG3 H 1 1.246 0.020 . 2 . . . . . 32 ARG HG3 . 19704 1 397 . 1 1 32 32 ARG HD2 H 1 3.170 0.020 . 2 . . . . . 32 ARG HD2 . 19704 1 398 . 1 1 32 32 ARG HD3 H 1 3.089 0.020 . 2 . . . . . 32 ARG HD3 . 19704 1 399 . 1 1 32 32 ARG HE H 1 7.352 0.020 . 1 . . . . . 32 ARG HE . 19704 1 400 . 1 1 32 32 ARG HH11 H 1 6.776 0.020 . 1 . . . . . 32 ARG HH22 . 19704 1 401 . 1 1 32 32 ARG HH12 H 1 6.776 0.020 . 1 . . . . . 32 ARG HH21 . 19704 1 402 . 1 1 32 32 ARG HH21 H 1 6.775 0.020 . 1 . . . . . 32 ARG HH12 . 19704 1 403 . 1 1 32 32 ARG HH22 H 1 6.775 0.020 . 1 . . . . . 32 ARG HH11 . 19704 1 404 . 1 1 32 32 ARG C C 13 175.318 0.400 . 1 . . . . . 32 ARG C . 19704 1 405 . 1 1 32 32 ARG CA C 13 55.834 0.400 . 1 . . . . . 32 ARG CA . 19704 1 406 . 1 1 32 32 ARG CB C 13 29.508 0.400 . 1 . . . . . 32 ARG CB . 19704 1 407 . 1 1 32 32 ARG CG C 13 25.994 0.400 . 1 . . . . . 32 ARG CG . 19704 1 408 . 1 1 32 32 ARG CD C 13 42.462 0.400 . 1 . . . . . 32 ARG CD . 19704 1 409 . 1 1 32 32 ARG CZ C 13 159.066 0.400 . 1 . . . . . 32 ARG CZ . 19704 1 410 . 1 1 32 32 ARG N N 15 117.896 0.400 . 1 . . . . . 32 ARG N . 19704 1 411 . 1 1 32 32 ARG NE N 15 84.680 0.400 . 1 . . . . . 32 ARG NE . 19704 1 412 . 1 1 32 32 ARG NH1 N 15 71.902 0.400 . 1 . . . . . 32 ARG NH2 . 19704 1 413 . 1 1 32 32 ARG NH2 N 15 71.482 0.400 . 1 . . . . . 32 ARG NH1 . 19704 1 414 . 1 1 33 33 GLY H H 1 7.904 0.020 . 1 . . . . . 33 GLY H . 19704 1 415 . 1 1 33 33 GLY HA2 H 1 3.870 0.020 . 1 . . . . . 33 GLY HA2 . 19704 1 416 . 1 1 33 33 GLY HA3 H 1 4.236 0.020 . 1 . . . . . 33 GLY HA3 . 19704 1 417 . 1 1 33 33 GLY C C 13 171.412 0.400 . 1 . . . . . 33 GLY C . 19704 1 418 . 1 1 33 33 GLY CA C 13 43.657 0.400 . 1 . . . . . 33 GLY CA . 19704 1 419 . 1 1 33 33 GLY N N 15 108.623 0.400 . 1 . . . . . 33 GLY N . 19704 1 420 . 1 1 34 34 THR H H 1 8.322 0.020 . 1 . . . . . 34 THR H . 19704 1 421 . 1 1 34 34 THR HA H 1 4.623 0.020 . 1 . . . . . 34 THR HA . 19704 1 422 . 1 1 34 34 THR HB H 1 3.801 0.020 . 1 . . . . . 34 THR HB . 19704 1 423 . 1 1 34 34 THR HG21 H 1 1.042 0.020 . 1 . . . . . 34 THR HG21 . 19704 1 424 . 1 1 34 34 THR HG22 H 1 1.042 0.020 . 1 . . . . . 34 THR HG22 . 19704 1 425 . 1 1 34 34 THR HG23 H 1 1.042 0.020 . 1 . . . . . 34 THR HG23 . 19704 1 426 . 1 1 34 34 THR C C 13 172.818 0.400 . 1 . . . . . 34 THR C . 19704 1 427 . 1 1 34 34 THR CA C 13 61.783 0.400 . 1 . . . . . 34 THR CA . 19704 1 428 . 1 1 34 34 THR CB C 13 69.196 0.400 . 1 . . . . . 34 THR CB . 19704 1 429 . 1 1 34 34 THR CG2 C 13 20.678 0.400 . 1 . . . . . 34 THR CG2 . 19704 1 430 . 1 1 34 34 THR N N 15 117.635 0.400 . 1 . . . . . 34 THR N . 19704 1 431 . 1 1 35 35 ILE H H 1 8.643 0.020 . 1 . . . . . 35 ILE H . 19704 1 432 . 1 1 35 35 ILE HA H 1 3.877 0.020 . 1 . . . . . 35 ILE HA . 19704 1 433 . 1 1 35 35 ILE HB H 1 0.048 0.020 . 1 . . . . . 35 ILE HB . 19704 1 434 . 1 1 35 35 ILE HG12 H 1 0.739 0.020 . 1 . . . . . 35 ILE HG12 . 19704 1 435 . 1 1 35 35 ILE HG13 H 1 0.976 0.020 . 1 . . . . . 35 ILE HG13 . 19704 1 436 . 1 1 35 35 ILE HG21 H 1 0.322 0.020 . 1 . . . . . 35 ILE HG21 . 19704 1 437 . 1 1 35 35 ILE HG22 H 1 0.322 0.020 . 1 . . . . . 35 ILE HG22 . 19704 1 438 . 1 1 35 35 ILE HG23 H 1 0.322 0.020 . 1 . . . . . 35 ILE HG23 . 19704 1 439 . 1 1 35 35 ILE HD11 H 1 0.499 0.020 . 1 . . . . . 35 ILE HD11 . 19704 1 440 . 1 1 35 35 ILE HD12 H 1 0.499 0.020 . 1 . . . . . 35 ILE HD12 . 19704 1 441 . 1 1 35 35 ILE HD13 H 1 0.499 0.020 . 1 . . . . . 35 ILE HD13 . 19704 1 442 . 1 1 35 35 ILE C C 13 173.094 0.400 . 1 . . . . . 35 ILE C . 19704 1 443 . 1 1 35 35 ILE CA C 13 59.088 0.400 . 1 . . . . . 35 ILE CA . 19704 1 444 . 1 1 35 35 ILE CB C 13 37.467 0.400 . 1 . . . . . 35 ILE CB . 19704 1 445 . 1 1 35 35 ILE CG1 C 13 26.585 0.400 . 1 . . . . . 35 ILE CG1 . 19704 1 446 . 1 1 35 35 ILE CG2 C 13 17.685 0.400 . 1 . . . . . 35 ILE CG2 . 19704 1 447 . 1 1 35 35 ILE CD1 C 13 11.219 0.400 . 1 . . . . . 35 ILE CD1 . 19704 1 448 . 1 1 35 35 ILE N N 15 131.385 0.400 . 1 . . . . . 35 ILE N . 19704 1 449 . 1 1 36 36 ILE H H 1 7.462 0.020 . 1 . . . . . 36 ILE H . 19704 1 450 . 1 1 36 36 ILE HA H 1 5.131 0.020 . 1 . . . . . 36 ILE HA . 19704 1 451 . 1 1 36 36 ILE HB H 1 1.367 0.020 . 1 . . . . . 36 ILE HB . 19704 1 452 . 1 1 36 36 ILE HG12 H 1 0.810 0.020 . 1 . . . . . 36 ILE HG12 . 19704 1 453 . 1 1 36 36 ILE HG13 H 1 1.446 0.020 . 1 . . . . . 36 ILE HG13 . 19704 1 454 . 1 1 36 36 ILE HG21 H 1 0.810 0.020 . 1 . . . . . 36 ILE HG21 . 19704 1 455 . 1 1 36 36 ILE HG22 H 1 0.810 0.020 . 1 . . . . . 36 ILE HG22 . 19704 1 456 . 1 1 36 36 ILE HG23 H 1 0.810 0.020 . 1 . . . . . 36 ILE HG23 . 19704 1 457 . 1 1 36 36 ILE HD11 H 1 0.599 0.020 . 1 . . . . . 36 ILE HD11 . 19704 1 458 . 1 1 36 36 ILE HD12 H 1 0.599 0.020 . 1 . . . . . 36 ILE HD12 . 19704 1 459 . 1 1 36 36 ILE HD13 H 1 0.599 0.020 . 1 . . . . . 36 ILE HD13 . 19704 1 460 . 1 1 36 36 ILE C C 13 174.646 0.400 . 1 . . . . . 36 ILE C . 19704 1 461 . 1 1 36 36 ILE CA C 13 58.817 0.400 . 1 . . . . . 36 ILE CA . 19704 1 462 . 1 1 36 36 ILE CB C 13 40.952 0.400 . 1 . . . . . 36 ILE CB . 19704 1 463 . 1 1 36 36 ILE CG1 C 13 26.381 0.400 . 1 . . . . . 36 ILE CG1 . 19704 1 464 . 1 1 36 36 ILE CG2 C 13 17.969 0.400 . 1 . . . . . 36 ILE CG2 . 19704 1 465 . 1 1 36 36 ILE CD1 C 13 13.351 0.400 . 1 . . . . . 36 ILE CD1 . 19704 1 466 . 1 1 36 36 ILE N N 15 121.317 0.400 . 1 . . . . . 36 ILE N . 19704 1 467 . 1 1 37 37 GLU H H 1 9.888 0.020 . 1 . . . . . 37 GLU H . 19704 1 468 . 1 1 37 37 GLU HA H 1 4.897 0.020 . 1 . . . . . 37 GLU HA . 19704 1 469 . 1 1 37 37 GLU HB2 H 1 2.230 0.020 . 2 . . . . . 37 GLU HB2 . 19704 1 470 . 1 1 37 37 GLU HB3 H 1 2.277 0.020 . 2 . . . . . 37 GLU HB3 . 19704 1 471 . 1 1 37 37 GLU HG2 H 1 2.286 0.020 . 2 . . . . . 37 GLU HG2 . 19704 1 472 . 1 1 37 37 GLU HG3 H 1 2.552 0.020 . 2 . . . . . 37 GLU HG3 . 19704 1 473 . 1 1 37 37 GLU C C 13 173.236 0.400 . 1 . . . . . 37 GLU C . 19704 1 474 . 1 1 37 37 GLU CA C 13 53.724 0.400 . 1 . . . . . 37 GLU CA . 19704 1 475 . 1 1 37 37 GLU CB C 13 33.639 0.400 . 1 . . . . . 37 GLU CB . 19704 1 476 . 1 1 37 37 GLU CG C 13 36.042 0.400 . 1 . . . . . 37 GLU CG . 19704 1 477 . 1 1 37 37 GLU CD C 13 182.583 0.400 . 1 . . . . . 37 GLU CD . 19704 1 478 . 1 1 37 37 GLU N N 15 128.954 0.400 . 1 . . . . . 37 GLU N . 19704 1 479 . 1 1 38 38 ARG H H 1 8.661 0.020 . 1 . . . . . 38 ARG H . 19704 1 480 . 1 1 38 38 ARG HA H 1 4.835 0.020 . 1 . . . . . 38 ARG HA . 19704 1 481 . 1 1 38 38 ARG HB2 H 1 1.093 0.020 . 1 . . . . . 38 ARG HB2 . 19704 1 482 . 1 1 38 38 ARG HB3 H 1 1.400 0.020 . 1 . . . . . 38 ARG HB3 . 19704 1 483 . 1 1 38 38 ARG HG2 H 1 1.445 0.020 . 1 . . . . . 38 ARG HG2 . 19704 1 484 . 1 1 38 38 ARG HG3 H 1 1.555 0.020 . 1 . . . . . 38 ARG HG3 . 19704 1 485 . 1 1 38 38 ARG HD2 H 1 3.051 0.020 . 1 . . . . . 38 ARG HD2 . 19704 1 486 . 1 1 38 38 ARG HD3 H 1 3.051 0.020 . 1 . . . . . 38 ARG HD3 . 19704 1 487 . 1 1 38 38 ARG HE H 1 7.162 0.020 . 1 . . . . . 38 ARG HE . 19704 1 488 . 1 1 38 38 ARG HH11 H 1 6.776 0.020 . 1 . . . . . 38 ARG HH22 . 19704 1 489 . 1 1 38 38 ARG HH12 H 1 6.776 0.020 . 1 . . . . . 38 ARG HH21 . 19704 1 490 . 1 1 38 38 ARG HH21 H 1 6.775 0.020 . 1 . . . . . 38 ARG HH12 . 19704 1 491 . 1 1 38 38 ARG HH22 H 1 6.775 0.020 . 1 . . . . . 38 ARG HH11 . 19704 1 492 . 1 1 38 38 ARG C C 13 174.209 0.400 . 1 . . . . . 38 ARG C . 19704 1 493 . 1 1 38 38 ARG CA C 13 52.930 0.400 . 1 . . . . . 38 ARG CA . 19704 1 494 . 1 1 38 38 ARG CB C 13 33.980 0.400 . 1 . . . . . 38 ARG CB . 19704 1 495 . 1 1 38 38 ARG CG C 13 28.045 0.400 . 1 . . . . . 38 ARG CG . 19704 1 496 . 1 1 38 38 ARG CD C 13 43.278 0.400 . 1 . . . . . 38 ARG CD . 19704 1 497 . 1 1 38 38 ARG CZ C 13 158.800 0.400 . 1 . . . . . 38 ARG CZ . 19704 1 498 . 1 1 38 38 ARG N N 15 123.859 0.400 . 1 . . . . . 38 ARG N . 19704 1 499 . 1 1 38 38 ARG NE N 15 84.622 0.400 . 1 . . . . . 38 ARG NE . 19704 1 500 . 1 1 38 38 ARG NH1 N 15 71.969 0.400 . 1 . . . . . 38 ARG NH2 . 19704 1 501 . 1 1 38 38 ARG NH2 N 15 71.560 0.400 . 1 . . . . . 38 ARG NH1 . 19704 1 502 . 1 1 39 39 GLY H H 1 6.267 0.020 . 1 . . . . . 39 GLY H . 19704 1 503 . 1 1 39 39 GLY HA2 H 1 3.847 0.020 . 1 . . . . . 39 GLY HA2 . 19704 1 504 . 1 1 39 39 GLY HA3 H 1 3.782 0.020 . 1 . . . . . 39 GLY HA3 . 19704 1 505 . 1 1 39 39 GLY C C 13 171.159 0.400 . 1 . . . . . 39 GLY C . 19704 1 506 . 1 1 39 39 GLY CA C 13 45.442 0.400 . 1 . . . . . 39 GLY CA . 19704 1 507 . 1 1 39 39 GLY N N 15 104.392 0.400 . 1 . . . . . 39 GLY N . 19704 1 508 . 1 1 40 40 CYS H H 1 8.693 0.020 . 1 . . . . . 40 CYS H . 19704 1 509 . 1 1 40 40 CYS HA H 1 5.185 0.020 . 1 . . . . . 40 CYS HA . 19704 1 510 . 1 1 40 40 CYS HB2 H 1 3.150 0.020 . 1 . . . . . 40 CYS HB2 . 19704 1 511 . 1 1 40 40 CYS HB3 H 1 2.927 0.020 . 1 . . . . . 40 CYS HB3 . 19704 1 512 . 1 1 40 40 CYS C C 13 174.093 0.400 . 1 . . . . . 40 CYS C . 19704 1 513 . 1 1 40 40 CYS CA C 13 55.413 0.400 . 1 . . . . . 40 CYS CA . 19704 1 514 . 1 1 40 40 CYS CB C 13 43.610 0.400 . 1 . . . . . 40 CYS CB . 19704 1 515 . 1 1 40 40 CYS N N 15 118.836 0.400 . 1 . . . . . 40 CYS N . 19704 1 516 . 1 1 41 41 GLY H H 1 9.237 0.020 . 1 . . . . . 41 GLY H . 19704 1 517 . 1 1 41 41 GLY HA2 H 1 3.699 0.020 . 1 . . . . . 41 GLY HA2 . 19704 1 518 . 1 1 41 41 GLY HA3 H 1 4.273 0.020 . 1 . . . . . 41 GLY HA3 . 19704 1 519 . 1 1 41 41 GLY C C 13 169.975 0.400 . 1 . . . . . 41 GLY C . 19704 1 520 . 1 1 41 41 GLY CA C 13 43.139 0.400 . 1 . . . . . 41 GLY CA . 19704 1 521 . 1 1 41 41 GLY N N 15 111.168 0.400 . 1 . . . . . 41 GLY N . 19704 1 522 . 1 1 42 42 CYS H H 1 8.058 0.020 . 1 . . . . . 42 CYS H . 19704 1 523 . 1 1 42 42 CYS HA H 1 5.069 0.020 . 1 . . . . . 42 CYS HA . 19704 1 524 . 1 1 42 42 CYS HB2 H 1 2.582 0.020 . 1 . . . . . 42 CYS HB2 . 19704 1 525 . 1 1 42 42 CYS HB3 H 1 2.833 0.020 . 1 . . . . . 42 CYS HB3 . 19704 1 526 . 1 1 42 42 CYS C C 13 170.387 0.400 . 1 . . . . . 42 CYS C . 19704 1 527 . 1 1 42 42 CYS CA C 13 52.343 0.400 . 1 . . . . . 42 CYS CA . 19704 1 528 . 1 1 42 42 CYS CB C 13 36.986 0.400 . 1 . . . . . 42 CYS CB . 19704 1 529 . 1 1 42 42 CYS N N 15 113.121 0.400 . 1 . . . . . 42 CYS N . 19704 1 530 . 1 1 43 43 PRO HA H 1 4.255 0.020 . 1 . . . . . 43 PRO HA . 19704 1 531 . 1 1 43 43 PRO HB2 H 1 1.591 0.020 . 1 . . . . . 43 PRO HB2 . 19704 1 532 . 1 1 43 43 PRO HB3 H 1 1.851 0.020 . 1 . . . . . 43 PRO HB3 . 19704 1 533 . 1 1 43 43 PRO HG2 H 1 0.970 0.020 . 1 . . . . . 43 PRO HG2 . 19704 1 534 . 1 1 43 43 PRO HG3 H 1 0.727 0.020 . 1 . . . . . 43 PRO HG3 . 19704 1 535 . 1 1 43 43 PRO HD2 H 1 2.892 0.020 . 1 . . . . . 43 PRO HD2 . 19704 1 536 . 1 1 43 43 PRO HD3 H 1 2.698 0.020 . 1 . . . . . 43 PRO HD3 . 19704 1 537 . 1 1 43 43 PRO C C 13 173.571 0.400 . 1 . . . . . 43 PRO C . 19704 1 538 . 1 1 43 43 PRO CA C 13 61.477 0.400 . 1 . . . . . 43 PRO CA . 19704 1 539 . 1 1 43 43 PRO CB C 13 31.517 0.400 . 1 . . . . . 43 PRO CB . 19704 1 540 . 1 1 43 43 PRO CG C 13 24.474 0.400 . 1 . . . . . 43 PRO CG . 19704 1 541 . 1 1 43 43 PRO CD C 13 49.607 0.400 . 1 . . . . . 43 PRO CD . 19704 1 542 . 1 1 43 43 PRO N N 15 138.721 0.400 . 1 . . . . . 43 PRO N . 19704 1 543 . 1 1 44 44 LYS H H 1 7.767 0.020 . 1 . . . . . 44 LYS H . 19704 1 544 . 1 1 44 44 LYS HA H 1 4.159 0.020 . 1 . . . . . 44 LYS HA . 19704 1 545 . 1 1 44 44 LYS HB2 H 1 1.570 0.020 . 2 . . . . . 44 LYS HB2 . 19704 1 546 . 1 1 44 44 LYS HB3 H 1 1.621 0.020 . 2 . . . . . 44 LYS HB3 . 19704 1 547 . 1 1 44 44 LYS HG2 H 1 1.306 0.020 . 2 . . . . . 44 LYS HG2 . 19704 1 548 . 1 1 44 44 LYS HG3 H 1 1.403 0.020 . 2 . . . . . 44 LYS HG3 . 19704 1 549 . 1 1 44 44 LYS HD2 H 1 1.589 0.020 . 1 . . . . . 44 LYS HD2 . 19704 1 550 . 1 1 44 44 LYS HD3 H 1 1.589 0.020 . 1 . . . . . 44 LYS HD3 . 19704 1 551 . 1 1 44 44 LYS HE2 H 1 2.920 0.020 . 1 . . . . . 44 LYS HE2 . 19704 1 552 . 1 1 44 44 LYS HE3 H 1 2.920 0.020 . 1 . . . . . 44 LYS HE3 . 19704 1 553 . 1 1 44 44 LYS C C 13 176.592 0.400 . 1 . . . . . 44 LYS C . 19704 1 554 . 1 1 44 44 LYS CA C 13 55.063 0.400 . 1 . . . . . 44 LYS CA . 19704 1 555 . 1 1 44 44 LYS CB C 13 31.648 0.400 . 1 . . . . . 44 LYS CB . 19704 1 556 . 1 1 44 44 LYS CG C 13 23.948 0.400 . 1 . . . . . 44 LYS CG . 19704 1 557 . 1 1 44 44 LYS CD C 13 28.037 0.400 . 1 . . . . . 44 LYS CD . 19704 1 558 . 1 1 44 44 LYS CE C 13 41.280 0.400 . 1 . . . . . 44 LYS CE . 19704 1 559 . 1 1 44 44 LYS N N 15 116.977 0.400 . 1 . . . . . 44 LYS N . 19704 1 560 . 1 1 45 45 VAL H H 1 8.127 0.020 . 1 . . . . . 45 VAL H . 19704 1 561 . 1 1 45 45 VAL HA H 1 4.406 0.020 . 1 . . . . . 45 VAL HA . 19704 1 562 . 1 1 45 45 VAL HB H 1 1.978 0.020 . 1 . . . . . 45 VAL HB . 19704 1 563 . 1 1 45 45 VAL HG11 H 1 0.680 0.020 . 2 . . . . . 45 VAL HG11 . 19704 1 564 . 1 1 45 45 VAL HG12 H 1 0.680 0.020 . 2 . . . . . 45 VAL HG12 . 19704 1 565 . 1 1 45 45 VAL HG13 H 1 0.680 0.020 . 2 . . . . . 45 VAL HG13 . 19704 1 566 . 1 1 45 45 VAL HG21 H 1 0.672 0.020 . 2 . . . . . 45 VAL HG21 . 19704 1 567 . 1 1 45 45 VAL HG22 H 1 0.672 0.020 . 2 . . . . . 45 VAL HG22 . 19704 1 568 . 1 1 45 45 VAL HG23 H 1 0.672 0.020 . 2 . . . . . 45 VAL HG23 . 19704 1 569 . 1 1 45 45 VAL C C 13 174.435 0.400 . 1 . . . . . 45 VAL C . 19704 1 570 . 1 1 45 45 VAL CA C 13 58.381 0.400 . 1 . . . . . 45 VAL CA . 19704 1 571 . 1 1 45 45 VAL CB C 13 34.085 0.400 . 1 . . . . . 45 VAL CB . 19704 1 572 . 1 1 45 45 VAL CG1 C 13 21.701 0.400 . 1 . . . . . 45 VAL CG1 . 19704 1 573 . 1 1 45 45 VAL CG2 C 13 17.956 0.400 . 1 . . . . . 45 VAL CG2 . 19704 1 574 . 1 1 45 45 VAL N N 15 116.938 0.400 . 1 . . . . . 45 VAL N . 19704 1 575 . 1 1 46 46 LYS H H 1 7.863 0.020 . 1 . . . . . 46 LYS H . 19704 1 576 . 1 1 46 46 LYS HA H 1 4.396 0.020 . 1 . . . . . 46 LYS HA . 19704 1 577 . 1 1 46 46 LYS HB2 H 1 1.452 0.020 . 1 . . . . . 46 LYS HB2 . 19704 1 578 . 1 1 46 46 LYS HB3 H 1 1.677 0.020 . 1 . . . . . 46 LYS HB3 . 19704 1 579 . 1 1 46 46 LYS HG2 H 1 1.301 0.020 . 1 . . . . . 46 LYS HG2 . 19704 1 580 . 1 1 46 46 LYS HG3 H 1 1.343 0.020 . 1 . . . . . 46 LYS HG3 . 19704 1 581 . 1 1 46 46 LYS HD2 H 1 1.525 0.020 . 1 . . . . . 46 LYS HD2 . 19704 1 582 . 1 1 46 46 LYS HD3 H 1 1.525 0.020 . 1 . . . . . 46 LYS HD3 . 19704 1 583 . 1 1 46 46 LYS HE2 H 1 2.806 0.020 . 1 . . . . . 46 LYS HE2 . 19704 1 584 . 1 1 46 46 LYS HE3 H 1 2.806 0.020 . 1 . . . . . 46 LYS HE3 . 19704 1 585 . 1 1 46 46 LYS C C 13 172.594 0.400 . 1 . . . . . 46 LYS C . 19704 1 586 . 1 1 46 46 LYS CA C 13 53.383 0.400 . 1 . . . . . 46 LYS CA . 19704 1 587 . 1 1 46 46 LYS CB C 13 31.283 0.400 . 1 . . . . . 46 LYS CB . 19704 1 588 . 1 1 46 46 LYS CG C 13 23.940 0.400 . 1 . . . . . 46 LYS CG . 19704 1 589 . 1 1 46 46 LYS CD C 13 28.183 0.400 . 1 . . . . . 46 LYS CD . 19704 1 590 . 1 1 46 46 LYS CE C 13 41.140 0.400 . 1 . . . . . 46 LYS CE . 19704 1 591 . 1 1 46 46 LYS N N 15 122.896 0.400 . 1 . . . . . 46 LYS N . 19704 1 592 . 1 1 47 47 PRO HA H 1 4.239 0.020 . 1 . . . . . 47 PRO HA . 19704 1 593 . 1 1 47 47 PRO HB2 H 1 1.749 0.020 . 1 . . . . . 47 PRO HB2 . 19704 1 594 . 1 1 47 47 PRO HB3 H 1 2.239 0.020 . 1 . . . . . 47 PRO HB3 . 19704 1 595 . 1 1 47 47 PRO HG2 H 1 2.044 0.020 . 1 . . . . . 47 PRO HG2 . 19704 1 596 . 1 1 47 47 PRO HG3 H 1 1.919 0.020 . 1 . . . . . 47 PRO HG3 . 19704 1 597 . 1 1 47 47 PRO HD2 H 1 3.471 0.020 . 1 . . . . . 47 PRO HD2 . 19704 1 598 . 1 1 47 47 PRO HD3 H 1 3.738 0.020 . 1 . . . . . 47 PRO HD3 . 19704 1 599 . 1 1 47 47 PRO C C 13 176.608 0.400 . 1 . . . . . 47 PRO C . 19704 1 600 . 1 1 47 47 PRO CA C 13 63.159 0.400 . 1 . . . . . 47 PRO CA . 19704 1 601 . 1 1 47 47 PRO CB C 13 30.650 0.400 . 1 . . . . . 47 PRO CB . 19704 1 602 . 1 1 47 47 PRO CG C 13 27.024 0.400 . 1 . . . . . 47 PRO CG . 19704 1 603 . 1 1 47 47 PRO CD C 13 49.516 0.400 . 1 . . . . . 47 PRO CD . 19704 1 604 . 1 1 47 47 PRO N N 15 133.461 0.400 . 1 . . . . . 47 PRO N . 19704 1 605 . 1 1 48 48 GLY H H 1 8.585 0.020 . 1 . . . . . 48 GLY H . 19704 1 606 . 1 1 48 48 GLY HA2 H 1 3.539 0.020 . 1 . . . . . 48 GLY HA2 . 19704 1 607 . 1 1 48 48 GLY HA3 H 1 4.206 0.020 . 1 . . . . . 48 GLY HA3 . 19704 1 608 . 1 1 48 48 GLY C C 13 172.916 0.400 . 1 . . . . . 48 GLY C . 19704 1 609 . 1 1 48 48 GLY CA C 13 44.122 0.400 . 1 . . . . . 48 GLY CA . 19704 1 610 . 1 1 48 48 GLY N N 15 112.179 0.400 . 1 . . . . . 48 GLY N . 19704 1 611 . 1 1 49 49 VAL H H 1 7.545 0.020 . 1 . . . . . 49 VAL H . 19704 1 612 . 1 1 49 49 VAL HA H 1 4.036 0.020 . 1 . . . . . 49 VAL HA . 19704 1 613 . 1 1 49 49 VAL HB H 1 1.983 0.020 . 1 . . . . . 49 VAL HB . 19704 1 614 . 1 1 49 49 VAL HG11 H 1 0.780 0.020 . 2 . . . . . 49 VAL HG11 . 19704 1 615 . 1 1 49 49 VAL HG12 H 1 0.780 0.020 . 2 . . . . . 49 VAL HG12 . 19704 1 616 . 1 1 49 49 VAL HG13 H 1 0.780 0.020 . 2 . . . . . 49 VAL HG13 . 19704 1 617 . 1 1 49 49 VAL HG21 H 1 0.490 0.020 . 2 . . . . . 49 VAL HG21 . 19704 1 618 . 1 1 49 49 VAL HG22 H 1 0.490 0.020 . 2 . . . . . 49 VAL HG22 . 19704 1 619 . 1 1 49 49 VAL HG23 H 1 0.490 0.020 . 2 . . . . . 49 VAL HG23 . 19704 1 620 . 1 1 49 49 VAL C C 13 173.875 0.400 . 1 . . . . . 49 VAL C . 19704 1 621 . 1 1 49 49 VAL CA C 13 61.147 0.400 . 1 . . . . . 49 VAL CA . 19704 1 622 . 1 1 49 49 VAL CB C 13 31.780 0.400 . 1 . . . . . 49 VAL CB . 19704 1 623 . 1 1 49 49 VAL CG1 C 13 21.176 0.400 . 1 . . . . . 49 VAL CG1 . 19704 1 624 . 1 1 49 49 VAL CG2 C 13 20.794 0.400 . 1 . . . . . 49 VAL CG2 . 19704 1 625 . 1 1 49 49 VAL N N 15 121.312 0.400 . 1 . . . . . 49 VAL N . 19704 1 626 . 1 1 50 50 ASN H H 1 8.216 0.020 . 1 . . . . . 50 ASN H . 19704 1 627 . 1 1 50 50 ASN HA H 1 4.275 0.020 . 1 . . . . . 50 ASN HA . 19704 1 628 . 1 1 50 50 ASN HB2 H 1 0.692 0.020 . 1 . . . . . 50 ASN HB2 . 19704 1 629 . 1 1 50 50 ASN HB3 H 1 0.766 0.020 . 1 . . . . . 50 ASN HB3 . 19704 1 630 . 1 1 50 50 ASN HD21 H 1 6.025 0.020 . 1 . . . . . 50 ASN HD21 . 19704 1 631 . 1 1 50 50 ASN HD22 H 1 6.895 0.020 . 1 . . . . . 50 ASN HD22 . 19704 1 632 . 1 1 50 50 ASN C C 13 171.865 0.400 . 1 . . . . . 50 ASN C . 19704 1 633 . 1 1 50 50 ASN CA C 13 52.193 0.400 . 1 . . . . . 50 ASN CA . 19704 1 634 . 1 1 50 50 ASN CB C 13 37.780 0.400 . 1 . . . . . 50 ASN CB . 19704 1 635 . 1 1 50 50 ASN CG C 13 176.405 0.400 . 1 . . . . . 50 ASN CG . 19704 1 636 . 1 1 50 50 ASN N N 15 124.651 0.400 . 1 . . . . . 50 ASN N . 19704 1 637 . 1 1 50 50 ASN ND2 N 15 114.181 0.400 . 1 . . . . . 50 ASN ND2 . 19704 1 638 . 1 1 51 51 LEU H H 1 8.096 0.020 . 1 . . . . . 51 LEU H . 19704 1 639 . 1 1 51 51 LEU HA H 1 5.213 0.020 . 1 . . . . . 51 LEU HA . 19704 1 640 . 1 1 51 51 LEU HB2 H 1 1.191 0.020 . 1 . . . . . 51 LEU HB2 . 19704 1 641 . 1 1 51 51 LEU HB3 H 1 1.639 0.020 . 1 . . . . . 51 LEU HB3 . 19704 1 642 . 1 1 51 51 LEU HG H 1 1.407 0.020 . 1 . . . . . 51 LEU HG . 19704 1 643 . 1 1 51 51 LEU HD11 H 1 0.861 0.020 . 2 . . . . . 51 LEU HD11 . 19704 1 644 . 1 1 51 51 LEU HD12 H 1 0.861 0.020 . 2 . . . . . 51 LEU HD12 . 19704 1 645 . 1 1 51 51 LEU HD13 H 1 0.861 0.020 . 2 . . . . . 51 LEU HD13 . 19704 1 646 . 1 1 51 51 LEU HD21 H 1 0.828 0.020 . 2 . . . . . 51 LEU HD21 . 19704 1 647 . 1 1 51 51 LEU HD22 H 1 0.828 0.020 . 2 . . . . . 51 LEU HD22 . 19704 1 648 . 1 1 51 51 LEU HD23 H 1 0.828 0.020 . 2 . . . . . 51 LEU HD23 . 19704 1 649 . 1 1 51 51 LEU C C 13 174.585 0.400 . 1 . . . . . 51 LEU C . 19704 1 650 . 1 1 51 51 LEU CA C 13 53.287 0.400 . 1 . . . . . 51 LEU CA . 19704 1 651 . 1 1 51 51 LEU CB C 13 46.262 0.400 . 1 . . . . . 51 LEU CB . 19704 1 652 . 1 1 51 51 LEU CG C 13 26.910 0.400 . 1 . . . . . 51 LEU CG . 19704 1 653 . 1 1 51 51 LEU CD1 C 13 23.441 0.400 . 1 . . . . . 51 LEU CD1 . 19704 1 654 . 1 1 51 51 LEU CD2 C 13 26.576 0.400 . 1 . . . . . 51 LEU CD2 . 19704 1 655 . 1 1 51 51 LEU N N 15 122.116 0.400 . 1 . . . . . 51 LEU N . 19704 1 656 . 1 1 52 52 ASN H H 1 9.387 0.020 . 1 . . . . . 52 ASN H . 19704 1 657 . 1 1 52 52 ASN HA H 1 5.166 0.020 . 1 . . . . . 52 ASN HA . 19704 1 658 . 1 1 52 52 ASN HB2 H 1 2.909 0.020 . 2 . . . . . 52 ASN HB2 . 19704 1 659 . 1 1 52 52 ASN HB3 H 1 2.886 0.020 . 2 . . . . . 52 ASN HB3 . 19704 1 660 . 1 1 52 52 ASN HD21 H 1 7.611 0.020 . 1 . . . . . 52 ASN HD21 . 19704 1 661 . 1 1 52 52 ASN HD22 H 1 6.962 0.020 . 1 . . . . . 52 ASN HD22 . 19704 1 662 . 1 1 52 52 ASN C C 13 173.251 0.400 . 1 . . . . . 52 ASN C . 19704 1 663 . 1 1 52 52 ASN CA C 13 51.886 0.400 . 1 . . . . . 52 ASN CA . 19704 1 664 . 1 1 52 52 ASN CB C 13 41.606 0.400 . 1 . . . . . 52 ASN CB . 19704 1 665 . 1 1 52 52 ASN CG C 13 174.997 0.400 . 1 . . . . . 52 ASN CG . 19704 1 666 . 1 1 52 52 ASN N N 15 124.854 0.400 . 1 . . . . . 52 ASN N . 19704 1 667 . 1 1 52 52 ASN ND2 N 15 110.856 0.400 . 1 . . . . . 52 ASN ND2 . 19704 1 668 . 1 1 53 53 CYS H H 1 8.933 0.020 . 1 . . . . . 53 CYS H . 19704 1 669 . 1 1 53 53 CYS HA H 1 5.847 0.020 . 1 . . . . . 53 CYS HA . 19704 1 670 . 1 1 53 53 CYS HB2 H 1 3.172 0.020 . 1 . . . . . 53 CYS HB2 . 19704 1 671 . 1 1 53 53 CYS HB3 H 1 3.366 0.020 . 1 . . . . . 53 CYS HB3 . 19704 1 672 . 1 1 53 53 CYS C C 13 171.442 0.400 . 1 . . . . . 53 CYS C . 19704 1 673 . 1 1 53 53 CYS CA C 13 52.930 0.400 . 1 . . . . . 53 CYS CA . 19704 1 674 . 1 1 53 53 CYS CB C 13 42.537 0.400 . 1 . . . . . 53 CYS CB . 19704 1 675 . 1 1 53 53 CYS N N 15 122.521 0.400 . 1 . . . . . 53 CYS N . 19704 1 676 . 1 1 54 54 CYS H H 1 9.383 0.020 . 1 . . . . . 54 CYS H . 19704 1 677 . 1 1 54 54 CYS HA H 1 5.202 0.020 . 1 . . . . . 54 CYS HA . 19704 1 678 . 1 1 54 54 CYS HB2 H 1 3.558 0.020 . 1 . . . . . 54 CYS HB2 . 19704 1 679 . 1 1 54 54 CYS HB3 H 1 3.268 0.020 . 1 . . . . . 54 CYS HB3 . 19704 1 680 . 1 1 54 54 CYS C C 13 173.402 0.400 . 1 . . . . . 54 CYS C . 19704 1 681 . 1 1 54 54 CYS CA C 13 53.439 0.400 . 1 . . . . . 54 CYS CA . 19704 1 682 . 1 1 54 54 CYS CB C 13 45.084 0.400 . 1 . . . . . 54 CYS CB . 19704 1 683 . 1 1 54 54 CYS N N 15 120.045 0.400 . 1 . . . . . 54 CYS N . 19704 1 684 . 1 1 55 55 ARG H H 1 8.786 0.020 . 1 . . . . . 55 ARG H . 19704 1 685 . 1 1 55 55 ARG HA H 1 5.002 0.020 . 1 . . . . . 55 ARG HA . 19704 1 686 . 1 1 55 55 ARG HB2 H 1 1.798 0.020 . 1 . . . . . 55 ARG HB2 . 19704 1 687 . 1 1 55 55 ARG HB3 H 1 2.194 0.020 . 1 . . . . . 55 ARG HB3 . 19704 1 688 . 1 1 55 55 ARG HG2 H 1 1.740 0.020 . 1 . . . . . 55 ARG HG2 . 19704 1 689 . 1 1 55 55 ARG HG3 H 1 1.561 0.020 . 1 . . . . . 55 ARG HG3 . 19704 1 690 . 1 1 55 55 ARG HD2 H 1 3.225 0.020 . 1 . . . . . 55 ARG HD2 . 19704 1 691 . 1 1 55 55 ARG HD3 H 1 3.225 0.020 . 1 . . . . . 55 ARG HD3 . 19704 1 692 . 1 1 55 55 ARG HE H 1 7.153 0.020 . 1 . . . . . 55 ARG HE . 19704 1 693 . 1 1 55 55 ARG HH11 H 1 6.777 0.020 . 1 . . . . . 55 ARG HH22 . 19704 1 694 . 1 1 55 55 ARG HH12 H 1 6.777 0.020 . 1 . . . . . 55 ARG HH21 . 19704 1 695 . 1 1 55 55 ARG HH21 H 1 6.777 0.020 . 1 . . . . . 55 ARG HH12 . 19704 1 696 . 1 1 55 55 ARG HH22 H 1 6.777 0.020 . 1 . . . . . 55 ARG HH11 . 19704 1 697 . 1 1 55 55 ARG C C 13 174.778 0.400 . 1 . . . . . 55 ARG C . 19704 1 698 . 1 1 55 55 ARG CA C 13 56.073 0.400 . 1 . . . . . 55 ARG CA . 19704 1 699 . 1 1 55 55 ARG CB C 13 31.457 0.400 . 1 . . . . . 55 ARG CB . 19704 1 700 . 1 1 55 55 ARG CG C 13 26.198 0.400 . 1 . . . . . 55 ARG CG . 19704 1 701 . 1 1 55 55 ARG CD C 13 42.725 0.400 . 1 . . . . . 55 ARG CD . 19704 1 702 . 1 1 55 55 ARG CZ C 13 158.815 0.400 . 1 . . . . . 55 ARG CZ . 19704 1 703 . 1 1 55 55 ARG N N 15 118.394 0.400 . 1 . . . . . 55 ARG N . 19704 1 704 . 1 1 55 55 ARG NE N 15 84.589 0.400 . 1 . . . . . 55 ARG NE . 19704 1 705 . 1 1 55 55 ARG NH1 N 15 71.980 0.400 . 1 . . . . . 55 ARG NH2 . 19704 1 706 . 1 1 55 55 ARG NH2 N 15 71.560 0.400 . 1 . . . . . 55 ARG NH1 . 19704 1 707 . 1 1 56 56 THR H H 1 7.421 0.020 . 1 . . . . . 56 THR H . 19704 1 708 . 1 1 56 56 THR HA H 1 4.690 0.020 . 1 . . . . . 56 THR HA . 19704 1 709 . 1 1 56 56 THR HB H 1 4.265 0.020 . 1 . . . . . 56 THR HB . 19704 1 710 . 1 1 56 56 THR HG21 H 1 1.140 0.020 . 1 . . . . . 56 THR HG21 . 19704 1 711 . 1 1 56 56 THR HG22 H 1 1.140 0.020 . 1 . . . . . 56 THR HG22 . 19704 1 712 . 1 1 56 56 THR HG23 H 1 1.140 0.020 . 1 . . . . . 56 THR HG23 . 19704 1 713 . 1 1 56 56 THR C C 13 172.583 0.400 . 1 . . . . . 56 THR C . 19704 1 714 . 1 1 56 56 THR CA C 13 59.078 0.400 . 1 . . . . . 56 THR CA . 19704 1 715 . 1 1 56 56 THR CB C 13 70.956 0.400 . 1 . . . . . 56 THR CB . 19704 1 716 . 1 1 56 56 THR CG2 C 13 21.307 0.400 . 1 . . . . . 56 THR CG2 . 19704 1 717 . 1 1 56 56 THR N N 15 110.430 0.400 . 1 . . . . . 56 THR N . 19704 1 718 . 1 1 57 57 ASP H H 1 8.227 0.020 . 1 . . . . . 57 ASP H . 19704 1 719 . 1 1 57 57 ASP HA H 1 4.669 0.020 . 1 . . . . . 57 ASP HA . 19704 1 720 . 1 1 57 57 ASP HB2 H 1 2.437 0.020 . 1 . . . . . 57 ASP HB2 . 19704 1 721 . 1 1 57 57 ASP HB3 H 1 2.385 0.020 . 1 . . . . . 57 ASP HB3 . 19704 1 722 . 1 1 57 57 ASP C C 13 176.660 0.400 . 1 . . . . . 57 ASP C . 19704 1 723 . 1 1 57 57 ASP CA C 13 54.956 0.400 . 1 . . . . . 57 ASP CA . 19704 1 724 . 1 1 57 57 ASP CB C 13 40.615 0.400 . 1 . . . . . 57 ASP CB . 19704 1 725 . 1 1 57 57 ASP CG C 13 178.263 0.400 . 1 . . . . . 57 ASP CG . 19704 1 726 . 1 1 57 57 ASP N N 15 119.012 0.400 . 1 . . . . . 57 ASP N . 19704 1 727 . 1 1 58 58 ARG H H 1 9.491 0.020 . 1 . . . . . 58 ARG H . 19704 1 728 . 1 1 58 58 ARG HA H 1 3.243 0.020 . 1 . . . . . 58 ARG HA . 19704 1 729 . 1 1 58 58 ARG HB2 H 1 1.917 0.020 . 1 . . . . . 58 ARG HB2 . 19704 1 730 . 1 1 58 58 ARG HB3 H 1 2.082 0.020 . 1 . . . . . 58 ARG HB3 . 19704 1 731 . 1 1 58 58 ARG HG2 H 1 0.521 0.020 . 1 . . . . . 58 ARG HG2 . 19704 1 732 . 1 1 58 58 ARG HG3 H 1 1.197 0.020 . 1 . . . . . 58 ARG HG3 . 19704 1 733 . 1 1 58 58 ARG HD2 H 1 2.919 0.020 . 1 . . . . . 58 ARG HD2 . 19704 1 734 . 1 1 58 58 ARG HD3 H 1 3.103 0.020 . 1 . . . . . 58 ARG HD3 . 19704 1 735 . 1 1 58 58 ARG HE H 1 7.244 0.020 . 1 . . . . . 58 ARG HE . 19704 1 736 . 1 1 58 58 ARG HH11 H 1 6.777 0.020 . 1 . . . . . 58 ARG HH22 . 19704 1 737 . 1 1 58 58 ARG HH12 H 1 6.777 0.020 . 1 . . . . . 58 ARG HH21 . 19704 1 738 . 1 1 58 58 ARG HH21 H 1 6.777 0.020 . 1 . . . . . 58 ARG HH12 . 19704 1 739 . 1 1 58 58 ARG HH22 H 1 6.777 0.020 . 1 . . . . . 58 ARG HH11 . 19704 1 740 . 1 1 58 58 ARG C C 13 174.617 0.400 . 1 . . . . . 58 ARG C . 19704 1 741 . 1 1 58 58 ARG CA C 13 57.402 0.400 . 1 . . . . . 58 ARG CA . 19704 1 742 . 1 1 58 58 ARG CB C 13 25.671 0.400 . 1 . . . . . 58 ARG CB . 19704 1 743 . 1 1 58 58 ARG CG C 13 27.722 0.400 . 1 . . . . . 58 ARG CG . 19704 1 744 . 1 1 58 58 ARG CD C 13 41.977 0.400 . 1 . . . . . 58 ARG CD . 19704 1 745 . 1 1 58 58 ARG CZ C 13 158.562 0.400 . 1 . . . . . 58 ARG CZ . 19704 1 746 . 1 1 58 58 ARG N N 15 112.926 0.400 . 1 . . . . . 58 ARG N . 19704 1 747 . 1 1 58 58 ARG NE N 15 83.453 0.400 . 1 . . . . . 58 ARG NE . 19704 1 748 . 1 1 58 58 ARG NH1 N 15 71.902 0.400 . 1 . . . . . 58 ARG NH2 . 19704 1 749 . 1 1 58 58 ARG NH2 N 15 71.489 0.400 . 1 . . . . . 58 ARG NH1 . 19704 1 750 . 1 1 59 59 CYS H H 1 7.797 0.020 . 1 . . . . . 59 CYS H . 19704 1 751 . 1 1 59 59 CYS HA H 1 4.456 0.020 . 1 . . . . . 59 CYS HA . 19704 1 752 . 1 1 59 59 CYS HB2 H 1 3.344 0.020 . 1 . . . . . 59 CYS HB2 . 19704 1 753 . 1 1 59 59 CYS HB3 H 1 3.778 0.020 . 1 . . . . . 59 CYS HB3 . 19704 1 754 . 1 1 59 59 CYS C C 13 173.236 0.400 . 1 . . . . . 59 CYS C . 19704 1 755 . 1 1 59 59 CYS CA C 13 56.422 0.400 . 1 . . . . . 59 CYS CA . 19704 1 756 . 1 1 59 59 CYS CB C 13 44.321 0.400 . 1 . . . . . 59 CYS CB . 19704 1 757 . 1 1 59 59 CYS N N 15 113.341 0.400 . 1 . . . . . 59 CYS N . 19704 1 758 . 1 1 60 60 ASN H H 1 9.079 0.020 . 1 . . . . . 60 ASN H . 19704 1 759 . 1 1 60 60 ASN HA H 1 4.724 0.020 . 1 . . . . . 60 ASN HA . 19704 1 760 . 1 1 60 60 ASN HB2 H 1 2.826 0.020 . 1 . . . . . 60 ASN HB2 . 19704 1 761 . 1 1 60 60 ASN HB3 H 1 2.146 0.020 . 1 . . . . . 60 ASN HB3 . 19704 1 762 . 1 1 60 60 ASN HD21 H 1 8.238 0.020 . 1 . . . . . 60 ASN HD21 . 19704 1 763 . 1 1 60 60 ASN HD22 H 1 8.000 0.020 . 1 . . . . . 60 ASN HD22 . 19704 1 764 . 1 1 60 60 ASN C C 13 172.744 0.400 . 1 . . . . . 60 ASN C . 19704 1 765 . 1 1 60 60 ASN CA C 13 52.040 0.400 . 1 . . . . . 60 ASN CA . 19704 1 766 . 1 1 60 60 ASN CB C 13 36.021 0.400 . 1 . . . . . 60 ASN CB . 19704 1 767 . 1 1 60 60 ASN CG C 13 178.957 0.400 . 1 . . . . . 60 ASN CG . 19704 1 768 . 1 1 60 60 ASN N N 15 121.757 0.400 . 1 . . . . . 60 ASN N . 19704 1 769 . 1 1 60 60 ASN ND2 N 15 117.590 0.400 . 1 . . . . . 60 ASN ND2 . 19704 1 770 . 1 1 61 61 ASN H H 1 7.485 0.020 . 1 . . . . . 61 ASN H . 19704 1 771 . 1 1 61 61 ASN HA H 1 3.841 0.020 . 1 . . . . . 61 ASN HA . 19704 1 772 . 1 1 61 61 ASN HB2 H 1 2.336 0.020 . 2 . . . . . 61 ASN HB2 . 19704 1 773 . 1 1 61 61 ASN HB3 H 1 2.493 0.020 . 2 . . . . . 61 ASN HB3 . 19704 1 774 . 1 1 61 61 ASN HD21 H 1 7.270 0.020 . 1 . . . . . 61 ASN HD21 . 19704 1 775 . 1 1 61 61 ASN HD22 H 1 6.376 0.020 . 1 . . . . . 61 ASN HD22 . 19704 1 776 . 1 1 61 61 ASN C C 13 180.002 0.400 . 1 . . . . . 61 ASN C . 19704 1 777 . 1 1 61 61 ASN CA C 13 55.872 0.400 . 1 . . . . . 61 ASN CA . 19704 1 778 . 1 1 61 61 ASN CB C 13 37.975 0.400 . 1 . . . . . 61 ASN CB . 19704 1 779 . 1 1 61 61 ASN CG C 13 175.240 0.400 . 1 . . . . . 61 ASN CG . 19704 1 780 . 1 1 61 61 ASN N N 15 121.348 0.400 . 1 . . . . . 61 ASN N . 19704 1 781 . 1 1 61 61 ASN ND2 N 15 111.889 0.400 . 1 . . . . . 61 ASN ND2 . 19704 1 stop_ save_ ################################# # Theoretical chemical shifts # ################################# save_theoretical_chem_shift_list_1 _Theoretical_chem_shift_list.Sf_category theoretical_chem_shifts _Theoretical_chem_shift_list.Sf_framecode theoretical_chem_shift_list_1 _Theoretical_chem_shift_list.Entry_ID 19704 _Theoretical_chem_shift_list.ID 1 _Theoretical_chem_shift_list.Chem_shifts_calc_type_ID . _Theoretical_chem_shift_list.Chem_shifts_calc_type_label . _Theoretical_chem_shift_list.Model_atomic_coordinates_ID . _Theoretical_chem_shift_list.Model_atomic_coordinates_label . _Theoretical_chem_shift_list.Tensor_list_ID . _Theoretical_chem_shift_list.Tensor_list_label . _Theoretical_chem_shift_list.Fermi_contact_spin_density_units . _Theoretical_chem_shift_list.Chem_shift_1H_err . _Theoretical_chem_shift_list.Chem_shift_2H_err . _Theoretical_chem_shift_list.Chem_shift_13C_err . _Theoretical_chem_shift_list.Chem_shift_15N_err . _Theoretical_chem_shift_list.Chem_shift_19F_err . _Theoretical_chem_shift_list.Chem_shift_31P_err . _Theoretical_chem_shift_list.Details ; Calculated from ten 200 ps long MD trajectories using the AMBER ff99SBnmr1ILDN force field. # Chemical shifts predicted from ten 200 ps long MD trajectories using the AMBER ff99SBnmr1ILDN force field # and the module SHIFTX+ of the program SHIFTX2, version 1.07 # Han B, Liu Y, Ginzinger SW, Wishart DS, SHIFTX2: significantly improved protein chemical shift prediction. J Biomol NMR. 2011; 50: 43-57 ; _Theoretical_chem_shift_list.Text_data_format . _Theoretical_chem_shift_list.Text_data . loop_ _Theoretical_chem_shift.ID _Theoretical_chem_shift.Assembly_atom_ID _Theoretical_chem_shift.Entity_assembly_ID _Theoretical_chem_shift.Entity_ID _Theoretical_chem_shift.Comp_index_ID _Theoretical_chem_shift.Seq_ID _Theoretical_chem_shift.Comp_ID _Theoretical_chem_shift.Atom_ID _Theoretical_chem_shift.Atom_type _Theoretical_chem_shift.Atom_isotope_number _Theoretical_chem_shift.Fermi_contact_spin_density _Theoretical_chem_shift.Val _Theoretical_chem_shift.Val_err _Theoretical_chem_shift.Auth_entity_assembly_ID _Theoretical_chem_shift.Auth_asym_ID _Theoretical_chem_shift.Auth_seq_ID _Theoretical_chem_shift.Auth_comp_ID _Theoretical_chem_shift.Auth_atom_ID _Theoretical_chem_shift.Entry_ID _Theoretical_chem_shift.Theoretical_chem_shift_list_ID 1 . 1 1 1 1 LEU CA C 13 . 54.577 0.774 . . . . . 19704 1 10 . 1 1 1 1 LEU CD2 C 13 . 24.362 1.402 . . . . . 19704 1 100 . 1 1 9 9 SER C C 13 . 174.125 0.870 . . . . . 19704 1 101 . 1 1 10 10 GLN N N 15 . 120.553 2.086 . . . . . 19704 1 102 . 1 1 10 10 GLN H H 1 . 7.737 0.378 . . . . . 19704 1 103 . 1 1 10 10 GLN CA C 13 . 53.525 0.774 . . . . . 19704 1 104 . 1 1 10 10 GLN HA H 1 . 4.577 0.197 . . . . . 19704 1 105 . 1 1 10 10 GLN CB C 13 . 29.581 0.858 . . . . . 19704 1 106 . 1 1 10 10 GLN HB2 H 1 . 2.073 0.234 . . . . . 19704 1 107 . 1 1 10 10 GLN HB3 H 1 . 1.944 0.251 . . . . . 19704 1 108 . 1 1 10 10 GLN CG C 13 . 33.840 0.775 . . . . . 19704 1 109 . 1 1 10 10 GLN HG2 H 1 . 2.365 0.167 . . . . . 19704 1 11 . 1 1 1 1 LEU HD2 H 1 . 0.855 0.211 . . . . . 19704 1 110 . 1 1 10 10 GLN HG3 H 1 . 2.299 0.195 . . . . . 19704 1 111 . 1 1 10 10 GLN CD C 13 . 179.837 0.612 . . . . . 19704 1 112 . 1 1 10 10 GLN HE21 H 1 . 7.240 0.179 . . . . . 19704 1 113 . 1 1 10 10 GLN HE22 H 1 . 6.902 0.179 . . . . . 19704 1 114 . 1 1 10 10 GLN C C 13 . 173.679 0.870 . . . . . 19704 1 115 . 1 1 11 11 PRO CD C 13 . 50.475 0.612 . . . . . 19704 1 116 . 1 1 11 11 PRO CA C 13 . 61.937 0.774 . . . . . 19704 1 117 . 1 1 11 11 PRO HA H 1 . 4.593 0.197 . . . . . 19704 1 118 . 1 1 11 11 PRO CB C 13 . 31.155 0.858 . . . . . 19704 1 119 . 1 1 11 11 PRO HB2 H 1 . 2.155 0.234 . . . . . 19704 1 12 . 1 1 1 1 LEU C C 13 . 174.142 0.870 . . . . . 19704 1 120 . 1 1 11 11 PRO HB3 H 1 . 2.001 0.251 . . . . . 19704 1 121 . 1 1 11 11 PRO CG C 13 . 27.182 0.775 . . . . . 19704 1 122 . 1 1 11 11 PRO HG2 H 1 . 2.049 0.167 . . . . . 19704 1 123 . 1 1 11 11 PRO HG3 H 1 . 1.985 0.195 . . . . . 19704 1 124 . 1 1 11 11 PRO HD2 H 1 . 3.730 0.211 . . . . . 19704 1 125 . 1 1 11 11 PRO HD3 H 1 . 3.730 0.208 . . . . . 19704 1 126 . 1 1 11 11 PRO C C 13 . 175.242 0.870 . . . . . 19704 1 127 . 1 1 12 12 PRO CD C 13 . 50.452 0.612 . . . . . 19704 1 128 . 1 1 12 12 PRO CA C 13 . 63.279 0.774 . . . . . 19704 1 129 . 1 1 12 12 PRO HA H 1 . 4.522 0.197 . . . . . 19704 1 13 . 1 1 2 2 GLU N N 15 . 124.915 2.086 . . . . . 19704 1 130 . 1 1 12 12 PRO CB C 13 . 32.079 0.858 . . . . . 19704 1 131 . 1 1 12 12 PRO HB2 H 1 . 2.184 0.234 . . . . . 19704 1 132 . 1 1 12 12 PRO HB3 H 1 . 1.952 0.251 . . . . . 19704 1 133 . 1 1 12 12 PRO CG C 13 . 27.162 0.775 . . . . . 19704 1 134 . 1 1 12 12 PRO HG2 H 1 . 2.000 0.167 . . . . . 19704 1 135 . 1 1 12 12 PRO HG3 H 1 . 1.936 0.195 . . . . . 19704 1 136 . 1 1 12 12 PRO HD2 H 1 . 3.711 0.211 . . . . . 19704 1 137 . 1 1 12 12 PRO HD3 H 1 . 3.714 0.208 . . . . . 19704 1 138 . 1 1 12 12 PRO C C 13 . 176.572 0.870 . . . . . 19704 1 139 . 1 1 13 13 THR N N 15 . 115.035 2.086 . . . . . 19704 1 14 . 1 1 2 2 GLU H H 1 . 8.876 0.378 . . . . . 19704 1 140 . 1 1 13 13 THR H H 1 . 8.395 0.378 . . . . . 19704 1 141 . 1 1 13 13 THR CA C 13 . 60.624 0.774 . . . . . 19704 1 142 . 1 1 13 13 THR HA H 1 . 4.683 0.197 . . . . . 19704 1 143 . 1 1 13 13 THR CB C 13 . 71.551 0.858 . . . . . 19704 1 144 . 1 1 13 13 THR HB H 1 . 4.154 0.189 . . . . . 19704 1 145 . 1 1 13 13 THR CG2 C 13 . 21.397 1.083 . . . . . 19704 1 146 . 1 1 13 13 THR HG2 H 1 . 1.145 0.167 . . . . . 19704 1 147 . 1 1 13 13 THR C C 13 . 173.369 0.870 . . . . . 19704 1 148 . 1 1 14 14 THR N N 15 . 114.579 2.086 . . . . . 19704 1 149 . 1 1 14 14 THR H H 1 . 8.250 0.378 . . . . . 19704 1 15 . 1 1 2 2 GLU CA C 13 . 55.699 0.774 . . . . . 19704 1 150 . 1 1 14 14 THR CA C 13 . 60.657 0.774 . . . . . 19704 1 151 . 1 1 14 14 THR HA H 1 . 5.146 0.197 . . . . . 19704 1 152 . 1 1 14 14 THR CB C 13 . 71.471 0.858 . . . . . 19704 1 153 . 1 1 14 14 THR HB H 1 . 4.056 0.189 . . . . . 19704 1 154 . 1 1 14 14 THR CG2 C 13 . 21.661 1.083 . . . . . 19704 1 155 . 1 1 14 14 THR HG2 H 1 . 1.012 0.167 . . . . . 19704 1 156 . 1 1 14 14 THR C C 13 . 173.596 0.870 . . . . . 19704 1 157 . 1 1 15 15 LYS N N 15 . 123.158 2.086 . . . . . 19704 1 158 . 1 1 15 15 LYS H H 1 . 8.755 0.378 . . . . . 19704 1 159 . 1 1 15 15 LYS CA C 13 . 54.901 0.774 . . . . . 19704 1 16 . 1 1 2 2 GLU HA H 1 . 4.938 0.197 . . . . . 19704 1 160 . 1 1 15 15 LYS HA H 1 . 4.700 0.197 . . . . . 19704 1 161 . 1 1 15 15 LYS CB C 13 . 35.948 0.858 . . . . . 19704 1 162 . 1 1 15 15 LYS HB2 H 1 . 1.745 0.234 . . . . . 19704 1 163 . 1 1 15 15 LYS HB3 H 1 . 1.668 0.251 . . . . . 19704 1 164 . 1 1 15 15 LYS CG C 13 . 24.694 0.775 . . . . . 19704 1 165 . 1 1 15 15 LYS HG2 H 1 . 1.320 0.167 . . . . . 19704 1 166 . 1 1 15 15 LYS HG3 H 1 . 1.313 0.195 . . . . . 19704 1 167 . 1 1 15 15 LYS CD C 13 . 29.255 0.612 . . . . . 19704 1 168 . 1 1 15 15 LYS HD2 H 1 . 1.666 0.211 . . . . . 19704 1 169 . 1 1 15 15 LYS HD3 H 1 . 1.647 0.208 . . . . . 19704 1 17 . 1 1 2 2 GLU CB C 13 . 31.580 0.858 . . . . . 19704 1 170 . 1 1 15 15 LYS CE C 13 . 41.929 0.447 . . . . . 19704 1 171 . 1 1 15 15 LYS HE2 H 1 . 2.941 0.179 . . . . . 19704 1 172 . 1 1 15 15 LYS HE3 H 1 . 2.923 0.380 . . . . . 19704 1 173 . 1 1 15 15 LYS C C 13 . 174.972 0.870 . . . . . 19704 1 174 . 1 1 16 16 THR N N 15 . 119.619 2.086 . . . . . 19704 1 175 . 1 1 16 16 THR H H 1 . 8.562 0.378 . . . . . 19704 1 176 . 1 1 16 16 THR CA C 13 . 62.068 0.774 . . . . . 19704 1 177 . 1 1 16 16 THR HA H 1 . 4.680 0.197 . . . . . 19704 1 178 . 1 1 16 16 THR CB C 13 . 69.693 0.858 . . . . . 19704 1 179 . 1 1 16 16 THR HB H 1 . 4.071 0.189 . . . . . 19704 1 18 . 1 1 2 2 GLU HB2 H 1 . 2.064 0.234 . . . . . 19704 1 180 . 1 1 16 16 THR CG2 C 13 . 21.632 1.083 . . . . . 19704 1 181 . 1 1 16 16 THR HG2 H 1 . 1.187 0.167 . . . . . 19704 1 182 . 1 1 16 16 THR C C 13 . 174.111 0.870 . . . . . 19704 1 183 . 1 1 17 17 CYS N N 15 . 124.441 2.086 . . . . . 19704 1 184 . 1 1 17 17 CYS H H 1 . 8.730 0.378 . . . . . 19704 1 185 . 1 1 17 17 CYS CA C 13 . 54.713 0.774 . . . . . 19704 1 186 . 1 1 17 17 CYS HA H 1 . 4.873 0.197 . . . . . 19704 1 187 . 1 1 17 17 CYS CB C 13 . 42.393 0.858 . . . . . 19704 1 188 . 1 1 17 17 CYS HB2 H 1 . 3.186 0.234 . . . . . 19704 1 189 . 1 1 17 17 CYS HB3 H 1 . 2.977 0.251 . . . . . 19704 1 19 . 1 1 2 2 GLU HB3 H 1 . 1.855 0.251 . . . . . 19704 1 190 . 1 1 17 17 CYS C C 13 . 173.937 0.870 . . . . . 19704 1 191 . 1 1 18 18 SER N N 15 . 119.501 2.086 . . . . . 19704 1 192 . 1 1 18 18 SER H H 1 . 8.540 0.378 . . . . . 19704 1 193 . 1 1 18 18 SER CA C 13 . 59.046 0.774 . . . . . 19704 1 194 . 1 1 18 18 SER HA H 1 . 4.419 0.197 . . . . . 19704 1 195 . 1 1 18 18 SER CB C 13 . 63.660 0.858 . . . . . 19704 1 196 . 1 1 18 18 SER HB2 H 1 . 3.965 0.234 . . . . . 19704 1 197 . 1 1 18 18 SER HB3 H 1 . 3.866 0.251 . . . . . 19704 1 198 . 1 1 18 18 SER C C 13 . 175.269 0.870 . . . . . 19704 1 199 . 1 1 19 19 GLY N N 15 . 111.256 2.086 . . . . . 19704 1 2 . 1 1 1 1 LEU HA H 1 . 4.393 0.197 . . . . . 19704 1 20 . 1 1 2 2 GLU CG C 13 . 36.187 0.775 . . . . . 19704 1 200 . 1 1 19 19 GLY H H 1 . 8.766 0.378 . . . . . 19704 1 201 . 1 1 19 19 GLY CA C 13 . 45.848 0.774 . . . . . 19704 1 202 . 1 1 19 19 GLY HA2 H 1 . 3.955 0.334 . . . . . 19704 1 203 . 1 1 19 19 GLY HA3 H 1 . 3.822 0.359 . . . . . 19704 1 204 . 1 1 19 19 GLY C C 13 . 174.231 0.870 . . . . . 19704 1 205 . 1 1 20 20 GLU N N 15 . 120.044 2.086 . . . . . 19704 1 206 . 1 1 20 20 GLU H H 1 . 7.813 0.378 . . . . . 19704 1 207 . 1 1 20 20 GLU CA C 13 . 55.651 0.774 . . . . . 19704 1 208 . 1 1 20 20 GLU HA H 1 . 4.495 0.197 . . . . . 19704 1 209 . 1 1 20 20 GLU CB C 13 . 31.035 0.858 . . . . . 19704 1 21 . 1 1 2 2 GLU HG2 H 1 . 2.284 0.167 . . . . . 19704 1 210 . 1 1 20 20 GLU HB2 H 1 . 2.066 0.234 . . . . . 19704 1 211 . 1 1 20 20 GLU HB3 H 1 . 2.059 0.251 . . . . . 19704 1 212 . 1 1 20 20 GLU CG C 13 . 35.999 0.775 . . . . . 19704 1 213 . 1 1 20 20 GLU HG2 H 1 . 2.281 0.167 . . . . . 19704 1 214 . 1 1 20 20 GLU HG3 H 1 . 2.266 0.195 . . . . . 19704 1 215 . 1 1 20 20 GLU CD C 13 . 182.446 0.612 . . . . . 19704 1 216 . 1 1 20 20 GLU C C 13 . 176.299 0.870 . . . . . 19704 1 217 . 1 1 21 21 THR N N 15 . 115.228 2.086 . . . . . 19704 1 218 . 1 1 21 21 THR H H 1 . 8.593 0.378 . . . . . 19704 1 219 . 1 1 21 21 THR CA C 13 . 62.126 0.774 . . . . . 19704 1 22 . 1 1 2 2 GLU HG3 H 1 . 2.160 0.195 . . . . . 19704 1 220 . 1 1 21 21 THR HA H 1 . 4.449 0.197 . . . . . 19704 1 221 . 1 1 21 21 THR CB C 13 . 70.338 0.858 . . . . . 19704 1 222 . 1 1 21 21 THR HB H 1 . 4.246 0.189 . . . . . 19704 1 223 . 1 1 21 21 THR CG2 C 13 . 21.409 1.083 . . . . . 19704 1 224 . 1 1 21 21 THR HG2 H 1 . 1.181 0.167 . . . . . 19704 1 225 . 1 1 21 21 THR C C 13 . 174.310 0.870 . . . . . 19704 1 226 . 1 1 22 22 ASN N N 15 . 117.849 2.086 . . . . . 19704 1 227 . 1 1 22 22 ASN H H 1 . 7.832 0.378 . . . . . 19704 1 228 . 1 1 22 22 ASN CA C 13 . 52.227 0.774 . . . . . 19704 1 229 . 1 1 22 22 ASN HA H 1 . 5.477 0.197 . . . . . 19704 1 23 . 1 1 2 2 GLU CD C 13 . 182.506 0.612 . . . . . 19704 1 230 . 1 1 22 22 ASN CB C 13 . 42.483 0.858 . . . . . 19704 1 231 . 1 1 22 22 ASN HB2 H 1 . 2.788 0.234 . . . . . 19704 1 232 . 1 1 22 22 ASN HB3 H 1 . 2.712 0.251 . . . . . 19704 1 233 . 1 1 22 22 ASN CG C 13 . 176.316 0.775 . . . . . 19704 1 234 . 1 1 22 22 ASN HD21 H 1 . 7.502 0.211 . . . . . 19704 1 235 . 1 1 22 22 ASN HD22 H 1 . 6.862 0.211 . . . . . 19704 1 236 . 1 1 22 22 ASN C C 13 . 174.223 0.870 . . . . . 19704 1 237 . 1 1 23 23 CYS N N 15 . 116.866 2.086 . . . . . 19704 1 238 . 1 1 23 23 CYS H H 1 . 9.004 0.378 . . . . . 19704 1 239 . 1 1 23 23 CYS CA C 13 . 54.899 0.774 . . . . . 19704 1 24 . 1 1 2 2 GLU C C 13 . 175.243 0.870 . . . . . 19704 1 240 . 1 1 23 23 CYS HA H 1 . 5.318 0.197 . . . . . 19704 1 241 . 1 1 23 23 CYS CB C 13 . 44.453 0.858 . . . . . 19704 1 242 . 1 1 23 23 CYS HB2 H 1 . 3.178 0.234 . . . . . 19704 1 243 . 1 1 23 23 CYS HB3 H 1 . 2.866 0.251 . . . . . 19704 1 244 . 1 1 23 23 CYS C C 13 . 173.078 0.870 . . . . . 19704 1 245 . 1 1 24 24 TYR N N 15 . 120.295 2.086 . . . . . 19704 1 246 . 1 1 24 24 TYR H H 1 . 8.847 0.378 . . . . . 19704 1 247 . 1 1 24 24 TYR CA C 13 . 55.764 0.774 . . . . . 19704 1 248 . 1 1 24 24 TYR HA H 1 . 5.781 0.197 . . . . . 19704 1 249 . 1 1 24 24 TYR CB C 13 . 42.385 0.858 . . . . . 19704 1 25 . 1 1 3 3 CYS N N 15 . 122.210 2.086 . . . . . 19704 1 250 . 1 1 24 24 TYR HB2 H 1 . 3.044 0.234 . . . . . 19704 1 251 . 1 1 24 24 TYR HB3 H 1 . 2.857 0.251 . . . . . 19704 1 252 . 1 1 24 24 TYR CD1 C 13 . 133.166 1.224 . . . . . 19704 1 253 . 1 1 24 24 TYR HD1 H 1 . 6.907 0.208 . . . . . 19704 1 254 . 1 1 24 24 TYR CE1 C 13 . 117.862 1.057 . . . . . 19704 1 255 . 1 1 24 24 TYR HE1 H 1 . 6.713 0.284 . . . . . 19704 1 256 . 1 1 24 24 TYR CZ C 13 . 160.410 1.258 . . . . . 19704 1 257 . 1 1 24 24 TYR CE2 C 13 . 117.946 0.891 . . . . . 19704 1 258 . 1 1 24 24 TYR HE2 H 1 . 6.701 0.179 . . . . . 19704 1 259 . 1 1 24 24 TYR CD2 C 13 . 133.123 1.402 . . . . . 19704 1 26 . 1 1 3 3 CYS H H 1 . 8.845 0.378 . . . . . 19704 1 260 . 1 1 24 24 TYR HD2 H 1 . 6.968 0.211 . . . . . 19704 1 261 . 1 1 24 24 TYR C C 13 . 174.033 0.870 . . . . . 19704 1 262 . 1 1 25 25 LYS N N 15 . 122.359 2.086 . . . . . 19704 1 263 . 1 1 25 25 LYS H H 1 . 9.122 0.378 . . . . . 19704 1 264 . 1 1 25 25 LYS CA C 13 . 55.468 0.774 . . . . . 19704 1 265 . 1 1 25 25 LYS HA H 1 . 5.221 0.197 . . . . . 19704 1 266 . 1 1 25 25 LYS CB C 13 . 36.076 0.858 . . . . . 19704 1 267 . 1 1 25 25 LYS HB2 H 1 . 1.857 0.234 . . . . . 19704 1 268 . 1 1 25 25 LYS HB3 H 1 . 1.752 0.251 . . . . . 19704 1 269 . 1 1 25 25 LYS CG C 13 . 24.863 0.775 . . . . . 19704 1 27 . 1 1 3 3 CYS CA C 13 . 54.546 0.774 . . . . . 19704 1 270 . 1 1 25 25 LYS HG2 H 1 . 1.420 0.167 . . . . . 19704 1 271 . 1 1 25 25 LYS HG3 H 1 . 1.299 0.195 . . . . . 19704 1 272 . 1 1 25 25 LYS CD C 13 . 29.265 0.612 . . . . . 19704 1 273 . 1 1 25 25 LYS HD2 H 1 . 1.504 0.211 . . . . . 19704 1 274 . 1 1 25 25 LYS HD3 H 1 . 1.450 0.208 . . . . . 19704 1 275 . 1 1 25 25 LYS CE C 13 . 41.818 0.447 . . . . . 19704 1 276 . 1 1 25 25 LYS HE2 H 1 . 2.733 0.179 . . . . . 19704 1 277 . 1 1 25 25 LYS HE3 H 1 . 2.644 0.380 . . . . . 19704 1 278 . 1 1 25 25 LYS C C 13 . 174.783 0.870 . . . . . 19704 1 279 . 1 1 26 26 LYS N N 15 . 127.467 2.086 . . . . . 19704 1 28 . 1 1 3 3 CYS HA H 1 . 4.949 0.197 . . . . . 19704 1 280 . 1 1 26 26 LYS H H 1 . 9.541 0.378 . . . . . 19704 1 281 . 1 1 26 26 LYS CA C 13 . 54.811 0.774 . . . . . 19704 1 282 . 1 1 26 26 LYS HA H 1 . 5.638 0.197 . . . . . 19704 1 283 . 1 1 26 26 LYS CB C 13 . 36.223 0.858 . . . . . 19704 1 284 . 1 1 26 26 LYS HB2 H 1 . 1.934 0.234 . . . . . 19704 1 285 . 1 1 26 26 LYS HB3 H 1 . 1.753 0.251 . . . . . 19704 1 286 . 1 1 26 26 LYS CG C 13 . 24.916 0.775 . . . . . 19704 1 287 . 1 1 26 26 LYS HG2 H 1 . 1.440 0.167 . . . . . 19704 1 288 . 1 1 26 26 LYS HG3 H 1 . 1.319 0.195 . . . . . 19704 1 289 . 1 1 26 26 LYS CD C 13 . 29.289 0.612 . . . . . 19704 1 29 . 1 1 3 3 CYS CB C 13 . 44.235 0.858 . . . . . 19704 1 290 . 1 1 26 26 LYS HD2 H 1 . 1.558 0.211 . . . . . 19704 1 291 . 1 1 26 26 LYS HD3 H 1 . 1.552 0.208 . . . . . 19704 1 292 . 1 1 26 26 LYS CE C 13 . 41.903 0.447 . . . . . 19704 1 293 . 1 1 26 26 LYS HE2 H 1 . 2.846 0.179 . . . . . 19704 1 294 . 1 1 26 26 LYS HE3 H 1 . 2.756 0.380 . . . . . 19704 1 295 . 1 1 26 26 LYS C C 13 . 175.025 0.870 . . . . . 19704 1 296 . 1 1 27 27 TRP N N 15 . 124.315 2.086 . . . . . 19704 1 297 . 1 1 27 27 TRP H H 1 . 8.938 0.378 . . . . . 19704 1 298 . 1 1 27 27 TRP CA C 13 . 56.050 0.774 . . . . . 19704 1 299 . 1 1 27 27 TRP HA H 1 . 6.004 0.197 . . . . . 19704 1 3 . 1 1 1 1 LEU CB C 13 . 42.921 0.858 . . . . . 19704 1 30 . 1 1 3 3 CYS HB2 H 1 . 3.172 0.234 . . . . . 19704 1 300 . 1 1 27 27 TRP CB C 13 . 33.014 0.858 . . . . . 19704 1 301 . 1 1 27 27 TRP HB2 H 1 . 3.215 0.234 . . . . . 19704 1 302 . 1 1 27 27 TRP HB3 H 1 . 3.062 0.251 . . . . . 19704 1 303 . 1 1 27 27 TRP CG C 13 . 111.267 0.775 . . . . . 19704 1 304 . 1 1 27 27 TRP CD1 C 13 . 126.647 1.224 . . . . . 19704 1 305 . 1 1 27 27 TRP CD2 C 13 . 127.736 1.402 . . . . . 19704 1 306 . 1 1 27 27 TRP CE2 C 13 . 138.630 0.891 . . . . . 19704 1 307 . 1 1 27 27 TRP HD1 H 1 . 7.041 0.208 . . . . . 19704 1 308 . 1 1 27 27 TRP HE3 H 1 . 7.307 0.380 . . . . . 19704 1 309 . 1 1 27 27 TRP HE1 H 1 . 10.115 0.284 . . . . . 19704 1 31 . 1 1 3 3 CYS HB3 H 1 . 2.828 0.251 . . . . . 19704 1 310 . 1 1 27 27 TRP C C 13 . 173.972 0.870 . . . . . 19704 1 311 . 1 1 28 28 TRP N N 15 . 120.469 2.086 . . . . . 19704 1 312 . 1 1 28 28 TRP H H 1 . 8.777 0.378 . . . . . 19704 1 313 . 1 1 28 28 TRP CA C 13 . 56.254 0.774 . . . . . 19704 1 314 . 1 1 28 28 TRP HA H 1 . 5.141 0.197 . . . . . 19704 1 315 . 1 1 28 28 TRP CB C 13 . 32.402 0.858 . . . . . 19704 1 316 . 1 1 28 28 TRP HB2 H 1 . 3.227 0.234 . . . . . 19704 1 317 . 1 1 28 28 TRP HB3 H 1 . 3.058 0.251 . . . . . 19704 1 318 . 1 1 28 28 TRP CG C 13 . 111.209 0.775 . . . . . 19704 1 319 . 1 1 28 28 TRP CD1 C 13 . 127.147 1.224 . . . . . 19704 1 32 . 1 1 3 3 CYS C C 13 . 173.334 0.870 . . . . . 19704 1 320 . 1 1 28 28 TRP CD2 C 13 . 128.198 1.402 . . . . . 19704 1 321 . 1 1 28 28 TRP CE2 C 13 . 138.639 0.891 . . . . . 19704 1 322 . 1 1 28 28 TRP HD1 H 1 . 6.980 0.208 . . . . . 19704 1 323 . 1 1 28 28 TRP HE3 H 1 . 7.290 0.380 . . . . . 19704 1 324 . 1 1 28 28 TRP HE1 H 1 . 10.079 0.284 . . . . . 19704 1 325 . 1 1 28 28 TRP C C 13 . 173.996 0.870 . . . . . 19704 1 326 . 1 1 29 29 SER N N 15 . 117.222 2.086 . . . . . 19704 1 327 . 1 1 29 29 SER H H 1 . 8.863 0.378 . . . . . 19704 1 328 . 1 1 29 29 SER CA C 13 . 58.303 0.774 . . . . . 19704 1 329 . 1 1 29 29 SER HA H 1 . 4.764 0.197 . . . . . 19704 1 33 . 1 1 4 4 HIS N N 15 . 119.188 2.086 . . . . . 19704 1 330 . 1 1 29 29 SER CB C 13 . 64.039 0.858 . . . . . 19704 1 331 . 1 1 29 29 SER HB2 H 1 . 3.953 0.234 . . . . . 19704 1 332 . 1 1 29 29 SER HB3 H 1 . 3.881 0.251 . . . . . 19704 1 333 . 1 1 29 29 SER C C 13 . 173.895 0.870 . . . . . 19704 1 334 . 1 1 30 30 ASP N N 15 . 123.285 2.086 . . . . . 19704 1 335 . 1 1 30 30 ASP H H 1 . 8.511 0.378 . . . . . 19704 1 336 . 1 1 30 30 ASP CA C 13 . 53.110 0.774 . . . . . 19704 1 337 . 1 1 30 30 ASP HA H 1 . 4.881 0.197 . . . . . 19704 1 338 . 1 1 30 30 ASP CB C 13 . 43.219 0.858 . . . . . 19704 1 339 . 1 1 30 30 ASP HB2 H 1 . 2.777 0.234 . . . . . 19704 1 34 . 1 1 4 4 HIS H H 1 . 8.985 0.378 . . . . . 19704 1 340 . 1 1 30 30 ASP HB3 H 1 . 2.678 0.251 . . . . . 19704 1 341 . 1 1 30 30 ASP CG C 13 . 179.772 0.775 . . . . . 19704 1 342 . 1 1 30 30 ASP C C 13 . 176.418 0.870 . . . . . 19704 1 343 . 1 1 31 31 HIS N N 15 . 119.896 2.086 . . . . . 19704 1 344 . 1 1 31 31 HIS H H 1 . 9.010 0.378 . . . . . 19704 1 345 . 1 1 31 31 HIS CA C 13 . 57.721 0.774 . . . . . 19704 1 346 . 1 1 31 31 HIS HA H 1 . 4.453 0.197 . . . . . 19704 1 347 . 1 1 31 31 HIS CB C 13 . 29.312 0.858 . . . . . 19704 1 348 . 1 1 31 31 HIS HB2 H 1 . 3.315 0.234 . . . . . 19704 1 349 . 1 1 31 31 HIS HB3 H 1 . 3.123 0.251 . . . . . 19704 1 35 . 1 1 4 4 HIS CA C 13 . 56.655 0.774 . . . . . 19704 1 350 . 1 1 31 31 HIS CG C 13 . 133.686 0.775 . . . . . 19704 1 351 . 1 1 31 31 HIS CD2 C 13 . 119.383 1.402 . . . . . 19704 1 352 . 1 1 31 31 HIS CE1 C 13 . 136.901 1.057 . . . . . 19704 1 353 . 1 1 31 31 HIS HD2 H 1 . 7.006 0.211 . . . . . 19704 1 354 . 1 1 31 31 HIS HE1 H 1 . 8.197 0.284 . . . . . 19704 1 355 . 1 1 31 31 HIS C C 13 . 175.117 0.870 . . . . . 19704 1 356 . 1 1 32 32 ARG N N 15 . 117.479 2.086 . . . . . 19704 1 357 . 1 1 32 32 ARG H H 1 . 8.466 0.378 . . . . . 19704 1 358 . 1 1 32 32 ARG CA C 13 . 56.776 0.774 . . . . . 19704 1 359 . 1 1 32 32 ARG HA H 1 . 4.278 0.197 . . . . . 19704 1 36 . 1 1 4 4 HIS HA H 1 . 4.823 0.197 . . . . . 19704 1 360 . 1 1 32 32 ARG CB C 13 . 30.648 0.858 . . . . . 19704 1 361 . 1 1 32 32 ARG HB2 H 1 . 1.843 0.234 . . . . . 19704 1 362 . 1 1 32 32 ARG HB3 H 1 . 1.735 0.251 . . . . . 19704 1 363 . 1 1 32 32 ARG CG C 13 . 27.341 0.775 . . . . . 19704 1 364 . 1 1 32 32 ARG HG2 H 1 . 1.668 0.167 . . . . . 19704 1 365 . 1 1 32 32 ARG HG3 H 1 . 1.511 0.195 . . . . . 19704 1 366 . 1 1 32 32 ARG CD C 13 . 43.319 0.612 . . . . . 19704 1 367 . 1 1 32 32 ARG HD2 H 1 . 3.196 0.211 . . . . . 19704 1 368 . 1 1 32 32 ARG HD3 H 1 . 3.182 0.208 . . . . . 19704 1 369 . 1 1 32 32 ARG HE H 1 . 7.514 0.378 . . . . . 19704 1 37 . 1 1 4 4 HIS CB C 13 . 30.456 0.858 . . . . . 19704 1 370 . 1 1 32 32 ARG CZ C 13 . 160.040 1.258 . . . . . 19704 1 371 . 1 1 32 32 ARG C C 13 . 176.170 0.870 . . . . . 19704 1 372 . 1 1 33 33 GLY N N 15 . 106.908 2.086 . . . . . 19704 1 373 . 1 1 33 33 GLY H H 1 . 7.850 0.378 . . . . . 19704 1 374 . 1 1 33 33 GLY CA C 13 . 45.199 0.774 . . . . . 19704 1 375 . 1 1 33 33 GLY HA2 H 1 . 4.196 0.334 . . . . . 19704 1 376 . 1 1 33 33 GLY HA3 H 1 . 3.895 0.359 . . . . . 19704 1 377 . 1 1 33 33 GLY C C 13 . 172.629 0.870 . . . . . 19704 1 378 . 1 1 34 34 THR N N 15 . 117.420 2.086 . . . . . 19704 1 379 . 1 1 34 34 THR H H 1 . 8.251 0.378 . . . . . 19704 1 38 . 1 1 4 4 HIS HB2 H 1 . 3.074 0.234 . . . . . 19704 1 380 . 1 1 34 34 THR CA C 13 . 62.218 0.774 . . . . . 19704 1 381 . 1 1 34 34 THR HA H 1 . 4.659 0.197 . . . . . 19704 1 382 . 1 1 34 34 THR CB C 13 . 70.170 0.858 . . . . . 19704 1 383 . 1 1 34 34 THR HB H 1 . 3.906 0.189 . . . . . 19704 1 384 . 1 1 34 34 THR CG2 C 13 . 21.566 1.083 . . . . . 19704 1 385 . 1 1 34 34 THR HG2 H 1 . 1.208 0.167 . . . . . 19704 1 386 . 1 1 34 34 THR C C 13 . 173.773 0.870 . . . . . 19704 1 387 . 1 1 35 35 ILE N N 15 . 126.620 2.086 . . . . . 19704 1 388 . 1 1 35 35 ILE H H 1 . 8.302 0.378 . . . . . 19704 1 389 . 1 1 35 35 ILE CA C 13 . 60.368 0.774 . . . . . 19704 1 39 . 1 1 4 4 HIS HB3 H 1 . 2.913 0.251 . . . . . 19704 1 390 . 1 1 35 35 ILE HA H 1 . 4.095 0.197 . . . . . 19704 1 391 . 1 1 35 35 ILE CB C 13 . 38.842 0.858 . . . . . 19704 1 392 . 1 1 35 35 ILE HB H 1 . 1.422 0.189 . . . . . 19704 1 393 . 1 1 35 35 ILE CG2 C 13 . 18.521 1.083 . . . . . 19704 1 394 . 1 1 35 35 ILE HG2 H 1 . 0.454 0.167 . . . . . 19704 1 395 . 1 1 35 35 ILE CG1 C 13 . 26.872 0.967 . . . . . 19704 1 396 . 1 1 35 35 ILE HG12 H 1 . 1.340 0.230 . . . . . 19704 1 397 . 1 1 35 35 ILE HG13 H 1 . 1.011 0.155 . . . . . 19704 1 398 . 1 1 35 35 ILE CD1 C 13 . 14.235 1.224 . . . . . 19704 1 399 . 1 1 35 35 ILE HD1 H 1 . 0.810 0.208 . . . . . 19704 1 4 . 1 1 1 1 LEU HB2 H 1 . 1.697 0.234 . . . . . 19704 1 40 . 1 1 4 4 HIS CG C 13 . 134.399 0.775 . . . . . 19704 1 400 . 1 1 35 35 ILE C C 13 . 174.335 0.870 . . . . . 19704 1 401 . 1 1 36 36 ILE N N 15 . 126.414 2.086 . . . . . 19704 1 402 . 1 1 36 36 ILE H H 1 . 8.165 0.378 . . . . . 19704 1 403 . 1 1 36 36 ILE CA C 13 . 60.140 0.774 . . . . . 19704 1 404 . 1 1 36 36 ILE HA H 1 . 4.974 0.197 . . . . . 19704 1 405 . 1 1 36 36 ILE CB C 13 . 40.769 0.858 . . . . . 19704 1 406 . 1 1 36 36 ILE HB H 1 . 1.883 0.189 . . . . . 19704 1 407 . 1 1 36 36 ILE CG2 C 13 . 18.444 1.083 . . . . . 19704 1 408 . 1 1 36 36 ILE HG2 H 1 . 0.822 0.167 . . . . . 19704 1 409 . 1 1 36 36 ILE CG1 C 13 . 26.793 0.967 . . . . . 19704 1 41 . 1 1 4 4 HIS CD2 C 13 . 119.451 1.402 . . . . . 19704 1 410 . 1 1 36 36 ILE HG12 H 1 . 1.250 0.230 . . . . . 19704 1 411 . 1 1 36 36 ILE HG13 H 1 . 1.155 0.155 . . . . . 19704 1 412 . 1 1 36 36 ILE CD1 C 13 . 14.173 1.224 . . . . . 19704 1 413 . 1 1 36 36 ILE HD1 H 1 . 0.785 0.208 . . . . . 19704 1 414 . 1 1 36 36 ILE C C 13 . 175.019 0.870 . . . . . 19704 1 415 . 1 1 37 37 GLU N N 15 . 125.595 2.086 . . . . . 19704 1 416 . 1 1 37 37 GLU H H 1 . 9.257 0.378 . . . . . 19704 1 417 . 1 1 37 37 GLU CA C 13 . 54.881 0.774 . . . . . 19704 1 418 . 1 1 37 37 GLU HA H 1 . 4.929 0.197 . . . . . 19704 1 419 . 1 1 37 37 GLU CB C 13 . 33.803 0.858 . . . . . 19704 1 42 . 1 1 4 4 HIS CE1 C 13 . 136.937 1.057 . . . . . 19704 1 420 . 1 1 37 37 GLU HB2 H 1 . 2.110 0.234 . . . . . 19704 1 421 . 1 1 37 37 GLU HB3 H 1 . 1.970 0.251 . . . . . 19704 1 422 . 1 1 37 37 GLU CG C 13 . 36.158 0.775 . . . . . 19704 1 423 . 1 1 37 37 GLU HG2 H 1 . 2.358 0.167 . . . . . 19704 1 424 . 1 1 37 37 GLU HG3 H 1 . 2.237 0.195 . . . . . 19704 1 425 . 1 1 37 37 GLU CD C 13 . 182.537 0.612 . . . . . 19704 1 426 . 1 1 37 37 GLU C C 13 . 174.664 0.870 . . . . . 19704 1 427 . 1 1 38 38 ARG N N 15 . 121.848 2.086 . . . . . 19704 1 428 . 1 1 38 38 ARG H H 1 . 8.323 0.378 . . . . . 19704 1 429 . 1 1 38 38 ARG CA C 13 . 54.247 0.774 . . . . . 19704 1 43 . 1 1 4 4 HIS HD2 H 1 . 7.057 0.211 . . . . . 19704 1 430 . 1 1 38 38 ARG HA H 1 . 4.832 0.197 . . . . . 19704 1 431 . 1 1 38 38 ARG CB C 13 . 34.331 0.858 . . . . . 19704 1 432 . 1 1 38 38 ARG HB2 H 1 . 1.721 0.234 . . . . . 19704 1 433 . 1 1 38 38 ARG HB3 H 1 . 1.449 0.251 . . . . . 19704 1 434 . 1 1 38 38 ARG CG C 13 . 27.440 0.775 . . . . . 19704 1 435 . 1 1 38 38 ARG HG2 H 1 . 1.538 0.167 . . . . . 19704 1 436 . 1 1 38 38 ARG HG3 H 1 . 1.477 0.195 . . . . . 19704 1 437 . 1 1 38 38 ARG CD C 13 . 43.500 0.612 . . . . . 19704 1 438 . 1 1 38 38 ARG HD2 H 1 . 3.051 0.211 . . . . . 19704 1 439 . 1 1 38 38 ARG HD3 H 1 . 3.114 0.208 . . . . . 19704 1 44 . 1 1 4 4 HIS HE1 H 1 . 8.142 0.284 . . . . . 19704 1 440 . 1 1 38 38 ARG HE H 1 . 7.209 0.378 . . . . . 19704 1 441 . 1 1 38 38 ARG CZ C 13 . 159.812 1.258 . . . . . 19704 1 442 . 1 1 38 38 ARG C C 13 . 174.632 0.870 . . . . . 19704 1 443 . 1 1 39 39 GLY N N 15 . 107.265 2.086 . . . . . 19704 1 444 . 1 1 39 39 GLY H H 1 . 7.062 0.378 . . . . . 19704 1 445 . 1 1 39 39 GLY CA C 13 . 45.529 0.774 . . . . . 19704 1 446 . 1 1 39 39 GLY HA2 H 1 . 4.194 0.334 . . . . . 19704 1 447 . 1 1 39 39 GLY HA3 H 1 . 3.829 0.359 . . . . . 19704 1 448 . 1 1 39 39 GLY C C 13 . 171.765 0.870 . . . . . 19704 1 449 . 1 1 40 40 CYS N N 15 . 117.450 2.086 . . . . . 19704 1 45 . 1 1 4 4 HIS C C 13 . 174.694 0.870 . . . . . 19704 1 450 . 1 1 40 40 CYS H H 1 . 8.553 0.378 . . . . . 19704 1 451 . 1 1 40 40 CYS CA C 13 . 54.870 0.774 . . . . . 19704 1 452 . 1 1 40 40 CYS HA H 1 . 4.929 0.197 . . . . . 19704 1 453 . 1 1 40 40 CYS CB C 13 . 42.809 0.858 . . . . . 19704 1 454 . 1 1 40 40 CYS HB2 H 1 . 3.250 0.234 . . . . . 19704 1 455 . 1 1 40 40 CYS HB3 H 1 . 3.006 0.251 . . . . . 19704 1 456 . 1 1 40 40 CYS C C 13 . 174.953 0.870 . . . . . 19704 1 457 . 1 1 41 41 GLY N N 15 . 110.868 2.086 . . . . . 19704 1 458 . 1 1 41 41 GLY H H 1 . 8.763 0.378 . . . . . 19704 1 459 . 1 1 41 41 GLY CA C 13 . 45.104 0.774 . . . . . 19704 1 46 . 1 1 5 5 ASN N N 15 . 120.120 2.086 . . . . . 19704 1 460 . 1 1 41 41 GLY HA2 H 1 . 4.320 0.334 . . . . . 19704 1 461 . 1 1 41 41 GLY HA3 H 1 . 3.913 0.359 . . . . . 19704 1 462 . 1 1 41 41 GLY C C 13 . 172.640 0.870 . . . . . 19704 1 463 . 1 1 42 42 CYS N N 15 . 118.687 2.086 . . . . . 19704 1 464 . 1 1 42 42 CYS H H 1 . 8.400 0.378 . . . . . 19704 1 465 . 1 1 42 42 CYS CA C 13 . 52.926 0.774 . . . . . 19704 1 466 . 1 1 42 42 CYS HA H 1 . 4.995 0.197 . . . . . 19704 1 467 . 1 1 42 42 CYS CB C 13 . 42.567 0.858 . . . . . 19704 1 468 . 1 1 42 42 CYS HB2 H 1 . 3.092 0.234 . . . . . 19704 1 469 . 1 1 42 42 CYS HB3 H 1 . 2.930 0.251 . . . . . 19704 1 47 . 1 1 5 5 ASN H H 1 . 8.726 0.378 . . . . . 19704 1 470 . 1 1 42 42 CYS C C 13 . 172.233 0.870 . . . . . 19704 1 471 . 1 1 43 43 PRO CD C 13 . 50.610 0.612 . . . . . 19704 1 472 . 1 1 43 43 PRO CA C 13 . 62.489 0.774 . . . . . 19704 1 473 . 1 1 43 43 PRO HA H 1 . 4.353 0.197 . . . . . 19704 1 474 . 1 1 43 43 PRO CB C 13 . 32.331 0.858 . . . . . 19704 1 475 . 1 1 43 43 PRO HB2 H 1 . 1.940 0.234 . . . . . 19704 1 476 . 1 1 43 43 PRO HB3 H 1 . 1.724 0.251 . . . . . 19704 1 477 . 1 1 43 43 PRO CG C 13 . 27.217 0.775 . . . . . 19704 1 478 . 1 1 43 43 PRO HG2 H 1 . 1.616 0.167 . . . . . 19704 1 479 . 1 1 43 43 PRO HG3 H 1 . 1.499 0.195 . . . . . 19704 1 48 . 1 1 5 5 ASN CA C 13 . 52.930 0.774 . . . . . 19704 1 480 . 1 1 43 43 PRO HD2 H 1 . 3.269 0.211 . . . . . 19704 1 481 . 1 1 43 43 PRO HD3 H 1 . 2.916 0.208 . . . . . 19704 1 482 . 1 1 43 43 PRO C C 13 . 175.798 0.870 . . . . . 19704 1 483 . 1 1 44 44 LYS N N 15 . 119.496 2.086 . . . . . 19704 1 484 . 1 1 44 44 LYS H H 1 . 8.125 0.378 . . . . . 19704 1 485 . 1 1 44 44 LYS CA C 13 . 55.952 0.774 . . . . . 19704 1 486 . 1 1 44 44 LYS HA H 1 . 4.237 0.197 . . . . . 19704 1 487 . 1 1 44 44 LYS CB C 13 . 33.379 0.858 . . . . . 19704 1 488 . 1 1 44 44 LYS HB2 H 1 . 1.715 0.234 . . . . . 19704 1 489 . 1 1 44 44 LYS HB3 H 1 . 1.655 0.251 . . . . . 19704 1 49 . 1 1 5 5 ASN HA H 1 . 5.066 0.197 . . . . . 19704 1 490 . 1 1 44 44 LYS CG C 13 . 24.908 0.775 . . . . . 19704 1 491 . 1 1 44 44 LYS HG2 H 1 . 1.408 0.167 . . . . . 19704 1 492 . 1 1 44 44 LYS HG3 H 1 . 1.353 0.195 . . . . . 19704 1 493 . 1 1 44 44 LYS CD C 13 . 29.101 0.612 . . . . . 19704 1 494 . 1 1 44 44 LYS HD2 H 1 . 1.628 0.211 . . . . . 19704 1 495 . 1 1 44 44 LYS HD3 H 1 . 1.627 0.208 . . . . . 19704 1 496 . 1 1 44 44 LYS CE C 13 . 41.969 0.447 . . . . . 19704 1 497 . 1 1 44 44 LYS HE2 H 1 . 2.958 0.179 . . . . . 19704 1 498 . 1 1 44 44 LYS HE3 H 1 . 2.956 0.380 . . . . . 19704 1 499 . 1 1 44 44 LYS C C 13 . 176.109 0.870 . . . . . 19704 1 5 . 1 1 1 1 LEU HB3 H 1 . 1.564 0.251 . . . . . 19704 1 50 . 1 1 5 5 ASN CB C 13 . 40.541 0.858 . . . . . 19704 1 500 . 1 1 45 45 VAL N N 15 . 119.897 2.086 . . . . . 19704 1 501 . 1 1 45 45 VAL H H 1 . 8.024 0.378 . . . . . 19704 1 502 . 1 1 45 45 VAL CA C 13 . 61.133 0.774 . . . . . 19704 1 503 . 1 1 45 45 VAL HA H 1 . 4.092 0.197 . . . . . 19704 1 504 . 1 1 45 45 VAL CB C 13 . 33.443 0.858 . . . . . 19704 1 505 . 1 1 45 45 VAL HB H 1 . 1.929 0.189 . . . . . 19704 1 506 . 1 1 45 45 VAL CG1 C 13 . 21.162 0.967 . . . . . 19704 1 507 . 1 1 45 45 VAL HG1 H 1 . 0.853 0.179 . . . . . 19704 1 508 . 1 1 45 45 VAL CG2 C 13 . 20.729 1.083 . . . . . 19704 1 509 . 1 1 45 45 VAL HG2 H 1 . 0.746 0.167 . . . . . 19704 1 51 . 1 1 5 5 ASN HB2 H 1 . 2.827 0.234 . . . . . 19704 1 510 . 1 1 45 45 VAL C C 13 . 175.387 0.870 . . . . . 19704 1 511 . 1 1 46 46 LYS N N 15 . 123.158 2.086 . . . . . 19704 1 512 . 1 1 46 46 LYS H H 1 . 8.025 0.378 . . . . . 19704 1 513 . 1 1 46 46 LYS CA C 13 . 53.817 0.774 . . . . . 19704 1 514 . 1 1 46 46 LYS HA H 1 . 4.532 0.197 . . . . . 19704 1 515 . 1 1 46 46 LYS CB C 13 . 33.360 0.858 . . . . . 19704 1 516 . 1 1 46 46 LYS HB2 H 1 . 1.682 0.234 . . . . . 19704 1 517 . 1 1 46 46 LYS HB3 H 1 . 1.624 0.251 . . . . . 19704 1 518 . 1 1 46 46 LYS CG C 13 . 24.663 0.775 . . . . . 19704 1 519 . 1 1 46 46 LYS HG2 H 1 . 1.329 0.167 . . . . . 19704 1 52 . 1 1 5 5 ASN HB3 H 1 . 2.620 0.251 . . . . . 19704 1 520 . 1 1 46 46 LYS HG3 H 1 . 1.330 0.195 . . . . . 19704 1 521 . 1 1 46 46 LYS CD C 13 . 29.138 0.612 . . . . . 19704 1 522 . 1 1 46 46 LYS HD2 H 1 . 1.529 0.211 . . . . . 19704 1 523 . 1 1 46 46 LYS HD3 H 1 . 1.442 0.208 . . . . . 19704 1 524 . 1 1 46 46 LYS CE C 13 . 41.987 0.447 . . . . . 19704 1 525 . 1 1 46 46 LYS HE2 H 1 . 2.826 0.179 . . . . . 19704 1 526 . 1 1 46 46 LYS HE3 H 1 . 2.842 0.380 . . . . . 19704 1 527 . 1 1 46 46 LYS C C 13 . 174.213 0.870 . . . . . 19704 1 528 . 1 1 47 47 PRO CD C 13 . 50.478 0.612 . . . . . 19704 1 529 . 1 1 47 47 PRO CA C 13 . 63.474 0.774 . . . . . 19704 1 53 . 1 1 5 5 ASN CG C 13 . 176.542 0.775 . . . . . 19704 1 530 . 1 1 47 47 PRO HA H 1 . 4.262 0.197 . . . . . 19704 1 531 . 1 1 47 47 PRO CB C 13 . 31.907 0.858 . . . . . 19704 1 532 . 1 1 47 47 PRO HB2 H 1 . 2.196 0.234 . . . . . 19704 1 533 . 1 1 47 47 PRO HB3 H 1 . 1.990 0.251 . . . . . 19704 1 534 . 1 1 47 47 PRO CG C 13 . 27.131 0.775 . . . . . 19704 1 535 . 1 1 47 47 PRO HG2 H 1 . 1.965 0.167 . . . . . 19704 1 536 . 1 1 47 47 PRO HG3 H 1 . 1.943 0.195 . . . . . 19704 1 537 . 1 1 47 47 PRO HD2 H 1 . 3.682 0.211 . . . . . 19704 1 538 . 1 1 47 47 PRO HD3 H 1 . 3.649 0.208 . . . . . 19704 1 539 . 1 1 47 47 PRO C C 13 . 177.661 0.870 . . . . . 19704 1 54 . 1 1 5 5 ASN HD21 H 1 . 7.405 0.211 . . . . . 19704 1 540 . 1 1 48 48 GLY N N 15 . 110.139 2.086 . . . . . 19704 1 541 . 1 1 48 48 GLY H H 1 . 8.607 0.378 . . . . . 19704 1 542 . 1 1 48 48 GLY CA C 13 . 45.586 0.774 . . . . . 19704 1 543 . 1 1 48 48 GLY HA2 H 1 . 3.999 0.334 . . . . . 19704 1 544 . 1 1 48 48 GLY HA3 H 1 . 3.745 0.359 . . . . . 19704 1 545 . 1 1 48 48 GLY C C 13 . 173.916 0.870 . . . . . 19704 1 546 . 1 1 49 49 VAL N N 15 . 119.069 2.086 . . . . . 19704 1 547 . 1 1 49 49 VAL H H 1 . 7.287 0.378 . . . . . 19704 1 548 . 1 1 49 49 VAL CA C 13 . 61.004 0.774 . . . . . 19704 1 549 . 1 1 49 49 VAL HA H 1 . 4.238 0.197 . . . . . 19704 1 55 . 1 1 5 5 ASN HD22 H 1 . 6.909 0.211 . . . . . 19704 1 550 . 1 1 49 49 VAL CB C 13 . 33.793 0.858 . . . . . 19704 1 551 . 1 1 49 49 VAL HB H 1 . 1.794 0.189 . . . . . 19704 1 552 . 1 1 49 49 VAL CG1 C 13 . 21.231 0.967 . . . . . 19704 1 553 . 1 1 49 49 VAL HG1 H 1 . 0.803 0.179 . . . . . 19704 1 554 . 1 1 49 49 VAL CG2 C 13 . 20.952 1.083 . . . . . 19704 1 555 . 1 1 49 49 VAL HG2 H 1 . 0.588 0.167 . . . . . 19704 1 556 . 1 1 49 49 VAL C C 13 . 174.795 0.870 . . . . . 19704 1 557 . 1 1 50 50 ASN N N 15 . 123.796 2.086 . . . . . 19704 1 558 . 1 1 50 50 ASN H H 1 . 8.291 0.378 . . . . . 19704 1 559 . 1 1 50 50 ASN CA C 13 . 52.175 0.774 . . . . . 19704 1 56 . 1 1 5 5 ASN C C 13 . 174.578 0.870 . . . . . 19704 1 560 . 1 1 50 50 ASN HA H 1 . 4.497 0.197 . . . . . 19704 1 561 . 1 1 50 50 ASN CB C 13 . 39.053 0.858 . . . . . 19704 1 562 . 1 1 50 50 ASN HB2 H 1 . 2.163 0.234 . . . . . 19704 1 563 . 1 1 50 50 ASN HB3 H 1 . 1.672 0.251 . . . . . 19704 1 564 . 1 1 50 50 ASN CG C 13 . 176.316 0.775 . . . . . 19704 1 565 . 1 1 50 50 ASN HD21 H 1 . 7.377 0.211 . . . . . 19704 1 566 . 1 1 50 50 ASN HD22 H 1 . 6.811 0.211 . . . . . 19704 1 567 . 1 1 50 50 ASN C C 13 . 173.529 0.870 . . . . . 19704 1 568 . 1 1 51 51 LEU N N 15 . 123.563 2.086 . . . . . 19704 1 569 . 1 1 51 51 LEU H H 1 . 7.719 0.378 . . . . . 19704 1 57 . 1 1 6 6 GLN N N 15 . 119.887 2.086 . . . . . 19704 1 570 . 1 1 51 51 LEU CA C 13 . 54.020 0.774 . . . . . 19704 1 571 . 1 1 51 51 LEU HA H 1 . 4.966 0.197 . . . . . 19704 1 572 . 1 1 51 51 LEU CB C 13 . 45.300 0.858 . . . . . 19704 1 573 . 1 1 51 51 LEU HB2 H 1 . 1.482 0.234 . . . . . 19704 1 574 . 1 1 51 51 LEU HB3 H 1 . 1.329 0.251 . . . . . 19704 1 575 . 1 1 51 51 LEU CG C 13 . 27.085 0.775 . . . . . 19704 1 576 . 1 1 51 51 LEU HG H 1 . 1.387 0.427 . . . . . 19704 1 577 . 1 1 51 51 LEU CD1 C 13 . 25.433 1.224 . . . . . 19704 1 578 . 1 1 51 51 LEU HD1 H 1 . 0.859 0.208 . . . . . 19704 1 579 . 1 1 51 51 LEU CD2 C 13 . 25.131 1.402 . . . . . 19704 1 58 . 1 1 6 6 GLN H H 1 . 7.966 0.378 . . . . . 19704 1 580 . 1 1 51 51 LEU HD2 H 1 . 0.703 0.211 . . . . . 19704 1 581 . 1 1 51 51 LEU C C 13 . 175.330 0.870 . . . . . 19704 1 582 . 1 1 52 52 ASN N N 15 . 123.316 2.086 . . . . . 19704 1 583 . 1 1 52 52 ASN H H 1 . 9.140 0.378 . . . . . 19704 1 584 . 1 1 52 52 ASN CA C 13 . 52.366 0.774 . . . . . 19704 1 585 . 1 1 52 52 ASN HA H 1 . 5.145 0.197 . . . . . 19704 1 586 . 1 1 52 52 ASN CB C 13 . 42.455 0.858 . . . . . 19704 1 587 . 1 1 52 52 ASN HB2 H 1 . 2.967 0.234 . . . . . 19704 1 588 . 1 1 52 52 ASN HB3 H 1 . 2.730 0.251 . . . . . 19704 1 589 . 1 1 52 52 ASN CG C 13 . 176.202 0.775 . . . . . 19704 1 59 . 1 1 6 6 GLN CA C 13 . 55.553 0.774 . . . . . 19704 1 590 . 1 1 52 52 ASN HD21 H 1 . 7.498 0.211 . . . . . 19704 1 591 . 1 1 52 52 ASN HD22 H 1 . 7.031 0.211 . . . . . 19704 1 592 . 1 1 52 52 ASN C C 13 . 173.426 0.870 . . . . . 19704 1 593 . 1 1 53 53 CYS N N 15 . 123.558 2.086 . . . . . 19704 1 594 . 1 1 53 53 CYS H H 1 . 8.774 0.378 . . . . . 19704 1 595 . 1 1 53 53 CYS CA C 13 . 54.773 0.774 . . . . . 19704 1 596 . 1 1 53 53 CYS HA H 1 . 5.670 0.197 . . . . . 19704 1 597 . 1 1 53 53 CYS CB C 13 . 43.855 0.858 . . . . . 19704 1 598 . 1 1 53 53 CYS HB2 H 1 . 3.154 0.234 . . . . . 19704 1 599 . 1 1 53 53 CYS HB3 H 1 . 3.017 0.251 . . . . . 19704 1 6 . 1 1 1 1 LEU CG C 13 . 26.703 0.775 . . . . . 19704 1 60 . 1 1 6 6 GLN HA H 1 . 4.481 0.197 . . . . . 19704 1 600 . 1 1 53 53 CYS C C 13 . 173.493 0.870 . . . . . 19704 1 601 . 1 1 54 54 CYS N N 15 . 119.429 2.086 . . . . . 19704 1 602 . 1 1 54 54 CYS H H 1 . 9.069 0.378 . . . . . 19704 1 603 . 1 1 54 54 CYS CA C 13 . 54.175 0.774 . . . . . 19704 1 604 . 1 1 54 54 CYS HA H 1 . 5.223 0.197 . . . . . 19704 1 605 . 1 1 54 54 CYS CB C 13 . 44.113 0.858 . . . . . 19704 1 606 . 1 1 54 54 CYS HB2 H 1 . 3.351 0.234 . . . . . 19704 1 607 . 1 1 54 54 CYS HB3 H 1 . 3.189 0.251 . . . . . 19704 1 608 . 1 1 54 54 CYS C C 13 . 173.581 0.870 . . . . . 19704 1 609 . 1 1 55 55 ARG N N 15 . 120.423 2.086 . . . . . 19704 1 61 . 1 1 6 6 GLN CB C 13 . 29.970 0.858 . . . . . 19704 1 610 . 1 1 55 55 ARG H H 1 . 8.666 0.378 . . . . . 19704 1 611 . 1 1 55 55 ARG CA C 13 . 56.368 0.774 . . . . . 19704 1 612 . 1 1 55 55 ARG HA H 1 . 4.755 0.197 . . . . . 19704 1 613 . 1 1 55 55 ARG CB C 13 . 31.038 0.858 . . . . . 19704 1 614 . 1 1 55 55 ARG HB2 H 1 . 1.861 0.234 . . . . . 19704 1 615 . 1 1 55 55 ARG HB3 H 1 . 1.746 0.251 . . . . . 19704 1 616 . 1 1 55 55 ARG CG C 13 . 27.029 0.775 . . . . . 19704 1 617 . 1 1 55 55 ARG HG2 H 1 . 1.710 0.167 . . . . . 19704 1 618 . 1 1 55 55 ARG HG3 H 1 . 1.588 0.195 . . . . . 19704 1 619 . 1 1 55 55 ARG CD C 13 . 43.289 0.612 . . . . . 19704 1 62 . 1 1 6 6 GLN HB2 H 1 . 2.079 0.234 . . . . . 19704 1 620 . 1 1 55 55 ARG HD2 H 1 . 3.167 0.211 . . . . . 19704 1 621 . 1 1 55 55 ARG HD3 H 1 . 3.150 0.208 . . . . . 19704 1 622 . 1 1 55 55 ARG HE H 1 . 7.189 0.378 . . . . . 19704 1 623 . 1 1 55 55 ARG CZ C 13 . 159.833 1.258 . . . . . 19704 1 624 . 1 1 55 55 ARG C C 13 . 176.279 0.870 . . . . . 19704 1 625 . 1 1 56 56 THR N N 15 . 111.096 2.086 . . . . . 19704 1 626 . 1 1 56 56 THR H H 1 . 7.535 0.378 . . . . . 19704 1 627 . 1 1 56 56 THR CA C 13 . 60.531 0.774 . . . . . 19704 1 628 . 1 1 56 56 THR HA H 1 . 4.496 0.197 . . . . . 19704 1 629 . 1 1 56 56 THR CB C 13 . 70.930 0.858 . . . . . 19704 1 63 . 1 1 6 6 GLN HB3 H 1 . 1.959 0.251 . . . . . 19704 1 630 . 1 1 56 56 THR HB H 1 . 4.304 0.189 . . . . . 19704 1 631 . 1 1 56 56 THR CG2 C 13 . 21.511 1.083 . . . . . 19704 1 632 . 1 1 56 56 THR HG2 H 1 . 1.241 0.167 . . . . . 19704 1 633 . 1 1 56 56 THR C C 13 . 174.162 0.870 . . . . . 19704 1 634 . 1 1 57 57 ASP N N 15 . 121.211 2.086 . . . . . 19704 1 635 . 1 1 57 57 ASP H H 1 . 8.467 0.378 . . . . . 19704 1 636 . 1 1 57 57 ASP CA C 13 . 55.557 0.774 . . . . . 19704 1 637 . 1 1 57 57 ASP HA H 1 . 4.487 0.197 . . . . . 19704 1 638 . 1 1 57 57 ASP CB C 13 . 41.010 0.858 . . . . . 19704 1 639 . 1 1 57 57 ASP HB2 H 1 . 2.760 0.234 . . . . . 19704 1 64 . 1 1 6 6 GLN CG C 13 . 33.774 0.775 . . . . . 19704 1 640 . 1 1 57 57 ASP HB3 H 1 . 2.645 0.251 . . . . . 19704 1 641 . 1 1 57 57 ASP CG C 13 . 179.840 0.775 . . . . . 19704 1 642 . 1 1 57 57 ASP C C 13 . 176.811 0.870 . . . . . 19704 1 643 . 1 1 58 58 ARG N N 15 . 120.857 2.086 . . . . . 19704 1 644 . 1 1 58 58 ARG H H 1 . 8.838 0.378 . . . . . 19704 1 645 . 1 1 58 58 ARG CA C 13 . 57.411 0.774 . . . . . 19704 1 646 . 1 1 58 58 ARG HA H 1 . 3.847 0.197 . . . . . 19704 1 647 . 1 1 58 58 ARG CB C 13 . 27.954 0.858 . . . . . 19704 1 648 . 1 1 58 58 ARG HB2 H 1 . 1.913 0.234 . . . . . 19704 1 649 . 1 1 58 58 ARG HB3 H 1 . 1.735 0.251 . . . . . 19704 1 65 . 1 1 6 6 GLN HG2 H 1 . 2.360 0.167 . . . . . 19704 1 650 . 1 1 58 58 ARG CG C 13 . 27.488 0.775 . . . . . 19704 1 651 . 1 1 58 58 ARG HG2 H 1 . 1.496 0.167 . . . . . 19704 1 652 . 1 1 58 58 ARG HG3 H 1 . 1.566 0.195 . . . . . 19704 1 653 . 1 1 58 58 ARG CD C 13 . 43.329 0.612 . . . . . 19704 1 654 . 1 1 58 58 ARG HD2 H 1 . 3.181 0.211 . . . . . 19704 1 655 . 1 1 58 58 ARG HD3 H 1 . 3.079 0.208 . . . . . 19704 1 656 . 1 1 58 58 ARG HE H 1 . 7.436 0.378 . . . . . 19704 1 657 . 1 1 58 58 ARG CZ C 13 . 160.158 1.258 . . . . . 19704 1 658 . 1 1 58 58 ARG C C 13 . 176.388 0.870 . . . . . 19704 1 659 . 1 1 59 59 CYS N N 15 . 115.881 2.086 . . . . . 19704 1 66 . 1 1 6 6 GLN HG3 H 1 . 2.306 0.195 . . . . . 19704 1 660 . 1 1 59 59 CYS H H 1 . 8.125 0.378 . . . . . 19704 1 661 . 1 1 59 59 CYS CA C 13 . 57.363 0.774 . . . . . 19704 1 662 . 1 1 59 59 CYS HA H 1 . 4.402 0.197 . . . . . 19704 1 663 . 1 1 59 59 CYS CB C 13 . 40.416 0.858 . . . . . 19704 1 664 . 1 1 59 59 CYS HB2 H 1 . 3.341 0.234 . . . . . 19704 1 665 . 1 1 59 59 CYS HB3 H 1 . 3.033 0.251 . . . . . 19704 1 666 . 1 1 59 59 CYS C C 13 . 175.154 0.870 . . . . . 19704 1 667 . 1 1 60 60 ASN N N 15 . 117.743 2.086 . . . . . 19704 1 668 . 1 1 60 60 ASN H H 1 . 8.181 0.378 . . . . . 19704 1 669 . 1 1 60 60 ASN CA C 13 . 53.092 0.774 . . . . . 19704 1 67 . 1 1 6 6 GLN CD C 13 . 179.340 0.612 . . . . . 19704 1 670 . 1 1 60 60 ASN HA H 1 . 4.605 0.197 . . . . . 19704 1 671 . 1 1 60 60 ASN CB C 13 . 37.859 0.858 . . . . . 19704 1 672 . 1 1 60 60 ASN HB2 H 1 . 2.862 0.234 . . . . . 19704 1 673 . 1 1 60 60 ASN HB3 H 1 . 2.735 0.251 . . . . . 19704 1 674 . 1 1 60 60 ASN CG C 13 . 176.959 0.775 . . . . . 19704 1 675 . 1 1 60 60 ASN HD21 H 1 . 7.451 0.211 . . . . . 19704 1 676 . 1 1 60 60 ASN HD22 H 1 . 6.980 0.211 . . . . . 19704 1 677 . 1 1 60 60 ASN C C 13 . 174.762 0.870 . . . . . 19704 1 678 . 1 1 61 61 ASN N N 15 . 121.535 2.086 . . . . . 19704 1 679 . 1 1 61 61 ASN H H 1 . 7.654 0.378 . . . . . 19704 1 68 . 1 1 6 6 GLN HE21 H 1 . 7.305 0.179 . . . . . 19704 1 680 . 1 1 61 61 ASN CA C 13 . 54.525 0.774 . . . . . 19704 1 681 . 1 1 61 61 ASN HA H 1 . 4.471 0.197 . . . . . 19704 1 682 . 1 1 61 61 ASN CB C 13 . 38.731 0.858 . . . . . 19704 1 683 . 1 1 61 61 ASN HB2 H 1 . 2.793 0.234 . . . . . 19704 1 684 . 1 1 61 61 ASN HB3 H 1 . 2.711 0.251 . . . . . 19704 1 685 . 1 1 61 61 ASN CG C 13 . 176.554 0.775 . . . . . 19704 1 686 . 1 1 61 61 ASN HD21 H 1 . 7.464 0.211 . . . . . 19704 1 687 . 1 1 61 61 ASN HD22 H 1 . 7.043 0.211 . . . . . 19704 1 688 . 1 1 61 61 ASN C C 13 . 175.862 0.870 . . . . . 19704 1 69 . 1 1 6 6 GLN HE22 H 1 . 6.850 0.179 . . . . . 19704 1 7 . 1 1 1 1 LEU HG H 1 . 1.536 0.427 . . . . . 19704 1 70 . 1 1 6 6 GLN C C 13 . 175.328 0.870 . . . . . 19704 1 71 . 1 1 7 7 GLN N N 15 . 121.525 2.086 . . . . . 19704 1 72 . 1 1 7 7 GLN H H 1 . 8.620 0.378 . . . . . 19704 1 73 . 1 1 7 7 GLN CA C 13 . 55.102 0.774 . . . . . 19704 1 74 . 1 1 7 7 GLN HA H 1 . 4.635 0.197 . . . . . 19704 1 75 . 1 1 7 7 GLN CB C 13 . 30.190 0.858 . . . . . 19704 1 76 . 1 1 7 7 GLN HB2 H 1 . 2.136 0.234 . . . . . 19704 1 77 . 1 1 7 7 GLN HB3 H 1 . 2.066 0.251 . . . . . 19704 1 78 . 1 1 7 7 GLN CG C 13 . 34.020 0.775 . . . . . 19704 1 79 . 1 1 7 7 GLN HG2 H 1 . 2.397 0.167 . . . . . 19704 1 8 . 1 1 1 1 LEU CD1 C 13 . 24.968 1.224 . . . . . 19704 1 80 . 1 1 7 7 GLN HG3 H 1 . 2.347 0.195 . . . . . 19704 1 81 . 1 1 7 7 GLN CD C 13 . 179.794 0.612 . . . . . 19704 1 82 . 1 1 7 7 GLN HE21 H 1 . 7.299 0.179 . . . . . 19704 1 83 . 1 1 7 7 GLN HE22 H 1 . 7.038 0.179 . . . . . 19704 1 84 . 1 1 7 7 GLN C C 13 . 176.645 0.870 . . . . . 19704 1 85 . 1 1 8 8 SER N N 15 . 115.852 2.086 . . . . . 19704 1 86 . 1 1 8 8 SER H H 1 . 8.572 0.378 . . . . . 19704 1 87 . 1 1 8 8 SER CA C 13 . 60.999 0.774 . . . . . 19704 1 88 . 1 1 8 8 SER HA H 1 . 4.133 0.197 . . . . . 19704 1 89 . 1 1 8 8 SER CB C 13 . 63.100 0.858 . . . . . 19704 1 9 . 1 1 1 1 LEU HD1 H 1 . 0.866 0.208 . . . . . 19704 1 90 . 1 1 8 8 SER HB2 H 1 . 3.822 0.234 . . . . . 19704 1 91 . 1 1 8 8 SER HB3 H 1 . 3.805 0.251 . . . . . 19704 1 92 . 1 1 8 8 SER C C 13 . 174.958 0.870 . . . . . 19704 1 93 . 1 1 9 9 SER N N 15 . 114.909 2.086 . . . . . 19704 1 94 . 1 1 9 9 SER H H 1 . 8.174 0.378 . . . . . 19704 1 95 . 1 1 9 9 SER CA C 13 . 58.145 0.774 . . . . . 19704 1 96 . 1 1 9 9 SER HA H 1 . 4.494 0.197 . . . . . 19704 1 97 . 1 1 9 9 SER CB C 13 . 63.677 0.858 . . . . . 19704 1 98 . 1 1 9 9 SER HB2 H 1 . 3.838 0.234 . . . . . 19704 1 99 . 1 1 9 9 SER HB3 H 1 . 3.794 0.251 . . . . . 19704 1 stop_ save_ save_theoretical_chem_shift_list_2 _Theoretical_chem_shift_list.Sf_category theoretical_chem_shifts _Theoretical_chem_shift_list.Sf_framecode theoretical_chem_shift_list_2 _Theoretical_chem_shift_list.Entry_ID 19704 _Theoretical_chem_shift_list.ID 2 _Theoretical_chem_shift_list.Chem_shifts_calc_type_ID . _Theoretical_chem_shift_list.Chem_shifts_calc_type_label . _Theoretical_chem_shift_list.Model_atomic_coordinates_ID . _Theoretical_chem_shift_list.Model_atomic_coordinates_label . _Theoretical_chem_shift_list.Tensor_list_ID . _Theoretical_chem_shift_list.Tensor_list_label . _Theoretical_chem_shift_list.Fermi_contact_spin_density_units . _Theoretical_chem_shift_list.Chem_shift_1H_err . _Theoretical_chem_shift_list.Chem_shift_2H_err . _Theoretical_chem_shift_list.Chem_shift_13C_err . _Theoretical_chem_shift_list.Chem_shift_15N_err . _Theoretical_chem_shift_list.Chem_shift_19F_err . _Theoretical_chem_shift_list.Chem_shift_31P_err . _Theoretical_chem_shift_list.Details ; Calculated from ten 200 ps long MD trajectories using the CHARMM36 force field. # Chemical shifts predicted from ten 200 ps long MD trajectories using the CHARMM36 force field # and the module SHIFTX+ of the program SHIFTX2, version 1.07 # Han B, Liu Y, Ginzinger SW, Wishart DS, SHIFTX2: significantly improved protein chemical shift prediction. J Biomol NMR. 2011; 50: 43-57 ; _Theoretical_chem_shift_list.Text_data_format . _Theoretical_chem_shift_list.Text_data . loop_ _Theoretical_chem_shift.ID _Theoretical_chem_shift.Assembly_atom_ID _Theoretical_chem_shift.Entity_assembly_ID _Theoretical_chem_shift.Entity_ID _Theoretical_chem_shift.Comp_index_ID _Theoretical_chem_shift.Seq_ID _Theoretical_chem_shift.Comp_ID _Theoretical_chem_shift.Atom_ID _Theoretical_chem_shift.Atom_type _Theoretical_chem_shift.Atom_isotope_number _Theoretical_chem_shift.Fermi_contact_spin_density _Theoretical_chem_shift.Val _Theoretical_chem_shift.Val_err _Theoretical_chem_shift.Auth_entity_assembly_ID _Theoretical_chem_shift.Auth_asym_ID _Theoretical_chem_shift.Auth_seq_ID _Theoretical_chem_shift.Auth_comp_ID _Theoretical_chem_shift.Auth_atom_ID _Theoretical_chem_shift.Entry_ID _Theoretical_chem_shift.Theoretical_chem_shift_list_ID 1 . 1 1 1 1 LEU CA C 13 . 54.570 0.774 . . . . . 19704 2 10 . 1 1 1 1 LEU CD2 C 13 . 24.650 1.402 . . . . . 19704 2 100 . 1 1 9 9 SER C C 13 . 174.082 0.870 . . . . . 19704 2 101 . 1 1 10 10 GLN N N 15 . 120.653 2.086 . . . . . 19704 2 102 . 1 1 10 10 GLN H H 1 . 7.752 0.378 . . . . . 19704 2 103 . 1 1 10 10 GLN CA C 13 . 53.839 0.774 . . . . . 19704 2 104 . 1 1 10 10 GLN HA H 1 . 4.479 0.197 . . . . . 19704 2 105 . 1 1 10 10 GLN CB C 13 . 28.803 0.858 . . . . . 19704 2 106 . 1 1 10 10 GLN HB2 H 1 . 2.091 0.234 . . . . . 19704 2 107 . 1 1 10 10 GLN HB3 H 1 . 1.953 0.251 . . . . . 19704 2 108 . 1 1 10 10 GLN CG C 13 . 33.692 0.775 . . . . . 19704 2 109 . 1 1 10 10 GLN HG2 H 1 . 2.381 0.167 . . . . . 19704 2 11 . 1 1 1 1 LEU HD2 H 1 . 0.854 0.211 . . . . . 19704 2 110 . 1 1 10 10 GLN HG3 H 1 . 2.340 0.195 . . . . . 19704 2 111 . 1 1 10 10 GLN CD C 13 . 179.813 0.612 . . . . . 19704 2 112 . 1 1 10 10 GLN HE21 H 1 . 7.234 0.179 . . . . . 19704 2 113 . 1 1 10 10 GLN HE22 H 1 . 6.913 0.179 . . . . . 19704 2 114 . 1 1 10 10 GLN C C 13 . 173.868 0.870 . . . . . 19704 2 115 . 1 1 11 11 PRO CD C 13 . 50.430 0.612 . . . . . 19704 2 116 . 1 1 11 11 PRO CA C 13 . 61.962 0.774 . . . . . 19704 2 117 . 1 1 11 11 PRO HA H 1 . 4.521 0.197 . . . . . 19704 2 118 . 1 1 11 11 PRO CB C 13 . 31.597 0.858 . . . . . 19704 2 119 . 1 1 11 11 PRO HB2 H 1 . 2.165 0.234 . . . . . 19704 2 12 . 1 1 1 1 LEU C C 13 . 173.987 0.870 . . . . . 19704 2 120 . 1 1 11 11 PRO HB3 H 1 . 1.959 0.251 . . . . . 19704 2 121 . 1 1 11 11 PRO CG C 13 . 27.312 0.775 . . . . . 19704 2 122 . 1 1 11 11 PRO HG2 H 1 . 2.066 0.167 . . . . . 19704 2 123 . 1 1 11 11 PRO HG3 H 1 . 1.977 0.195 . . . . . 19704 2 124 . 1 1 11 11 PRO HD2 H 1 . 3.731 0.211 . . . . . 19704 2 125 . 1 1 11 11 PRO HD3 H 1 . 3.715 0.208 . . . . . 19704 2 126 . 1 1 11 11 PRO C C 13 . 175.295 0.870 . . . . . 19704 2 127 . 1 1 12 12 PRO CD C 13 . 50.542 0.612 . . . . . 19704 2 128 . 1 1 12 12 PRO CA C 13 . 63.207 0.774 . . . . . 19704 2 129 . 1 1 12 12 PRO HA H 1 . 4.548 0.197 . . . . . 19704 2 13 . 1 1 2 2 GLU N N 15 . 123.918 2.086 . . . . . 19704 2 130 . 1 1 12 12 PRO CB C 13 . 32.167 0.858 . . . . . 19704 2 131 . 1 1 12 12 PRO HB2 H 1 . 2.169 0.234 . . . . . 19704 2 132 . 1 1 12 12 PRO HB3 H 1 . 1.888 0.251 . . . . . 19704 2 133 . 1 1 12 12 PRO CG C 13 . 27.324 0.775 . . . . . 19704 2 134 . 1 1 12 12 PRO HG2 H 1 . 1.954 0.167 . . . . . 19704 2 135 . 1 1 12 12 PRO HG3 H 1 . 1.873 0.195 . . . . . 19704 2 136 . 1 1 12 12 PRO HD2 H 1 . 3.704 0.211 . . . . . 19704 2 137 . 1 1 12 12 PRO HD3 H 1 . 3.691 0.208 . . . . . 19704 2 138 . 1 1 12 12 PRO C C 13 . 176.245 0.870 . . . . . 19704 2 139 . 1 1 13 13 THR N N 15 . 115.961 2.086 . . . . . 19704 2 14 . 1 1 2 2 GLU H H 1 . 8.925 0.378 . . . . . 19704 2 140 . 1 1 13 13 THR H H 1 . 8.414 0.378 . . . . . 19704 2 141 . 1 1 13 13 THR CA C 13 . 60.707 0.774 . . . . . 19704 2 142 . 1 1 13 13 THR HA H 1 . 4.624 0.197 . . . . . 19704 2 143 . 1 1 13 13 THR CB C 13 . 71.210 0.858 . . . . . 19704 2 144 . 1 1 13 13 THR HB H 1 . 4.028 0.189 . . . . . 19704 2 145 . 1 1 13 13 THR CG2 C 13 . 20.658 1.083 . . . . . 19704 2 146 . 1 1 13 13 THR HG2 H 1 . 1.145 0.167 . . . . . 19704 2 147 . 1 1 13 13 THR C C 13 . 173.100 0.870 . . . . . 19704 2 148 . 1 1 14 14 THR N N 15 . 117.765 2.086 . . . . . 19704 2 149 . 1 1 14 14 THR H H 1 . 8.358 0.378 . . . . . 19704 2 15 . 1 1 2 2 GLU CA C 13 . 55.734 0.774 . . . . . 19704 2 150 . 1 1 14 14 THR CA C 13 . 61.351 0.774 . . . . . 19704 2 151 . 1 1 14 14 THR HA H 1 . 4.984 0.197 . . . . . 19704 2 152 . 1 1 14 14 THR CB C 13 . 70.973 0.858 . . . . . 19704 2 153 . 1 1 14 14 THR HB H 1 . 4.005 0.189 . . . . . 19704 2 154 . 1 1 14 14 THR CG2 C 13 . 21.534 1.083 . . . . . 19704 2 155 . 1 1 14 14 THR HG2 H 1 . 1.095 0.167 . . . . . 19704 2 156 . 1 1 14 14 THR C C 13 . 173.669 0.870 . . . . . 19704 2 157 . 1 1 15 15 LYS N N 15 . 124.343 2.086 . . . . . 19704 2 158 . 1 1 15 15 LYS H H 1 . 8.818 0.378 . . . . . 19704 2 159 . 1 1 15 15 LYS CA C 13 . 54.683 0.774 . . . . . 19704 2 16 . 1 1 2 2 GLU HA H 1 . 4.914 0.197 . . . . . 19704 2 160 . 1 1 15 15 LYS HA H 1 . 4.694 0.197 . . . . . 19704 2 161 . 1 1 15 15 LYS CB C 13 . 35.714 0.858 . . . . . 19704 2 162 . 1 1 15 15 LYS HB2 H 1 . 1.750 0.234 . . . . . 19704 2 163 . 1 1 15 15 LYS HB3 H 1 . 1.704 0.251 . . . . . 19704 2 164 . 1 1 15 15 LYS CG C 13 . 24.565 0.775 . . . . . 19704 2 165 . 1 1 15 15 LYS HG2 H 1 . 1.330 0.167 . . . . . 19704 2 166 . 1 1 15 15 LYS HG3 H 1 . 1.338 0.195 . . . . . 19704 2 167 . 1 1 15 15 LYS CD C 13 . 29.125 0.612 . . . . . 19704 2 168 . 1 1 15 15 LYS HD2 H 1 . 1.666 0.211 . . . . . 19704 2 169 . 1 1 15 15 LYS HD3 H 1 . 1.649 0.208 . . . . . 19704 2 17 . 1 1 2 2 GLU CB C 13 . 31.519 0.858 . . . . . 19704 2 170 . 1 1 15 15 LYS CE C 13 . 41.892 0.447 . . . . . 19704 2 171 . 1 1 15 15 LYS HE2 H 1 . 2.942 0.179 . . . . . 19704 2 172 . 1 1 15 15 LYS HE3 H 1 . 2.925 0.380 . . . . . 19704 2 173 . 1 1 15 15 LYS C C 13 . 175.028 0.870 . . . . . 19704 2 174 . 1 1 16 16 THR N N 15 . 118.754 2.086 . . . . . 19704 2 175 . 1 1 16 16 THR H H 1 . 8.524 0.378 . . . . . 19704 2 176 . 1 1 16 16 THR CA C 13 . 62.253 0.774 . . . . . 19704 2 177 . 1 1 16 16 THR HA H 1 . 4.728 0.197 . . . . . 19704 2 178 . 1 1 16 16 THR CB C 13 . 69.778 0.858 . . . . . 19704 2 179 . 1 1 16 16 THR HB H 1 . 4.032 0.189 . . . . . 19704 2 18 . 1 1 2 2 GLU HB2 H 1 . 2.053 0.234 . . . . . 19704 2 180 . 1 1 16 16 THR CG2 C 13 . 21.562 1.083 . . . . . 19704 2 181 . 1 1 16 16 THR HG2 H 1 . 1.210 0.167 . . . . . 19704 2 182 . 1 1 16 16 THR C C 13 . 174.105 0.870 . . . . . 19704 2 183 . 1 1 17 17 CYS N N 15 . 123.675 2.086 . . . . . 19704 2 184 . 1 1 17 17 CYS H H 1 . 8.723 0.378 . . . . . 19704 2 185 . 1 1 17 17 CYS CA C 13 . 54.921 0.774 . . . . . 19704 2 186 . 1 1 17 17 CYS HA H 1 . 4.861 0.197 . . . . . 19704 2 187 . 1 1 17 17 CYS CB C 13 . 43.010 0.858 . . . . . 19704 2 188 . 1 1 17 17 CYS HB2 H 1 . 3.190 0.234 . . . . . 19704 2 189 . 1 1 17 17 CYS HB3 H 1 . 3.020 0.251 . . . . . 19704 2 19 . 1 1 2 2 GLU HB3 H 1 . 1.849 0.251 . . . . . 19704 2 190 . 1 1 17 17 CYS C C 13 . 173.668 0.870 . . . . . 19704 2 191 . 1 1 18 18 SER N N 15 . 118.840 2.086 . . . . . 19704 2 192 . 1 1 18 18 SER H H 1 . 8.560 0.378 . . . . . 19704 2 193 . 1 1 18 18 SER CA C 13 . 58.336 0.774 . . . . . 19704 2 194 . 1 1 18 18 SER HA H 1 . 4.548 0.197 . . . . . 19704 2 195 . 1 1 18 18 SER CB C 13 . 64.242 0.858 . . . . . 19704 2 196 . 1 1 18 18 SER HB2 H 1 . 3.955 0.234 . . . . . 19704 2 197 . 1 1 18 18 SER HB3 H 1 . 3.819 0.251 . . . . . 19704 2 198 . 1 1 18 18 SER C C 13 . 174.783 0.870 . . . . . 19704 2 199 . 1 1 19 19 GLY N N 15 . 111.284 2.086 . . . . . 19704 2 2 . 1 1 1 1 LEU HA H 1 . 4.418 0.197 . . . . . 19704 2 20 . 1 1 2 2 GLU CG C 13 . 36.357 0.775 . . . . . 19704 2 200 . 1 1 19 19 GLY H H 1 . 8.635 0.378 . . . . . 19704 2 201 . 1 1 19 19 GLY CA C 13 . 45.717 0.774 . . . . . 19704 2 202 . 1 1 19 19 GLY HA2 H 1 . 4.009 0.334 . . . . . 19704 2 203 . 1 1 19 19 GLY HA3 H 1 . 3.855 0.359 . . . . . 19704 2 204 . 1 1 19 19 GLY C C 13 . 174.362 0.870 . . . . . 19704 2 205 . 1 1 20 20 GLU N N 15 . 120.137 2.086 . . . . . 19704 2 206 . 1 1 20 20 GLU H H 1 . 8.009 0.378 . . . . . 19704 2 207 . 1 1 20 20 GLU CA C 13 . 56.038 0.774 . . . . . 19704 2 208 . 1 1 20 20 GLU HA H 1 . 4.420 0.197 . . . . . 19704 2 209 . 1 1 20 20 GLU CB C 13 . 30.625 0.858 . . . . . 19704 2 21 . 1 1 2 2 GLU HG2 H 1 . 2.288 0.167 . . . . . 19704 2 210 . 1 1 20 20 GLU HB2 H 1 . 2.070 0.234 . . . . . 19704 2 211 . 1 1 20 20 GLU HB3 H 1 . 2.052 0.251 . . . . . 19704 2 212 . 1 1 20 20 GLU CG C 13 . 36.050 0.775 . . . . . 19704 2 213 . 1 1 20 20 GLU HG2 H 1 . 2.285 0.167 . . . . . 19704 2 214 . 1 1 20 20 GLU HG3 H 1 . 2.282 0.195 . . . . . 19704 2 215 . 1 1 20 20 GLU CD C 13 . 182.443 0.612 . . . . . 19704 2 216 . 1 1 20 20 GLU C C 13 . 176.353 0.870 . . . . . 19704 2 217 . 1 1 21 21 THR N N 15 . 114.968 2.086 . . . . . 19704 2 218 . 1 1 21 21 THR H H 1 . 8.550 0.378 . . . . . 19704 2 219 . 1 1 21 21 THR CA C 13 . 61.881 0.774 . . . . . 19704 2 22 . 1 1 2 2 GLU HG3 H 1 . 2.196 0.195 . . . . . 19704 2 220 . 1 1 21 21 THR HA H 1 . 4.457 0.197 . . . . . 19704 2 221 . 1 1 21 21 THR CB C 13 . 70.078 0.858 . . . . . 19704 2 222 . 1 1 21 21 THR HB H 1 . 4.191 0.189 . . . . . 19704 2 223 . 1 1 21 21 THR CG2 C 13 . 21.290 1.083 . . . . . 19704 2 224 . 1 1 21 21 THR HG2 H 1 . 1.176 0.167 . . . . . 19704 2 225 . 1 1 21 21 THR C C 13 . 174.039 0.870 . . . . . 19704 2 226 . 1 1 22 22 ASN N N 15 . 118.714 2.086 . . . . . 19704 2 227 . 1 1 22 22 ASN H H 1 . 7.911 0.378 . . . . . 19704 2 228 . 1 1 22 22 ASN CA C 13 . 52.443 0.774 . . . . . 19704 2 229 . 1 1 22 22 ASN HA H 1 . 5.325 0.197 . . . . . 19704 2 23 . 1 1 2 2 GLU CD C 13 . 182.498 0.612 . . . . . 19704 2 230 . 1 1 22 22 ASN CB C 13 . 42.359 0.858 . . . . . 19704 2 231 . 1 1 22 22 ASN HB2 H 1 . 2.814 0.234 . . . . . 19704 2 232 . 1 1 22 22 ASN HB3 H 1 . 2.719 0.251 . . . . . 19704 2 233 . 1 1 22 22 ASN CG C 13 . 176.332 0.775 . . . . . 19704 2 234 . 1 1 22 22 ASN HD21 H 1 . 7.512 0.211 . . . . . 19704 2 235 . 1 1 22 22 ASN HD22 H 1 . 6.859 0.211 . . . . . 19704 2 236 . 1 1 22 22 ASN C C 13 . 174.392 0.870 . . . . . 19704 2 237 . 1 1 23 23 CYS N N 15 . 117.238 2.086 . . . . . 19704 2 238 . 1 1 23 23 CYS H H 1 . 9.091 0.378 . . . . . 19704 2 239 . 1 1 23 23 CYS CA C 13 . 54.889 0.774 . . . . . 19704 2 24 . 1 1 2 2 GLU C C 13 . 175.510 0.870 . . . . . 19704 2 240 . 1 1 23 23 CYS HA H 1 . 5.269 0.197 . . . . . 19704 2 241 . 1 1 23 23 CYS CB C 13 . 44.079 0.858 . . . . . 19704 2 242 . 1 1 23 23 CYS HB2 H 1 . 3.170 0.234 . . . . . 19704 2 243 . 1 1 23 23 CYS HB3 H 1 . 2.890 0.251 . . . . . 19704 2 244 . 1 1 23 23 CYS C C 13 . 173.137 0.870 . . . . . 19704 2 245 . 1 1 24 24 TYR N N 15 . 119.092 2.086 . . . . . 19704 2 246 . 1 1 24 24 TYR H H 1 . 8.856 0.378 . . . . . 19704 2 247 . 1 1 24 24 TYR CA C 13 . 55.801 0.774 . . . . . 19704 2 248 . 1 1 24 24 TYR HA H 1 . 5.745 0.197 . . . . . 19704 2 249 . 1 1 24 24 TYR CB C 13 . 42.593 0.858 . . . . . 19704 2 25 . 1 1 3 3 CYS N N 15 . 120.796 2.086 . . . . . 19704 2 250 . 1 1 24 24 TYR HB2 H 1 . 3.053 0.234 . . . . . 19704 2 251 . 1 1 24 24 TYR HB3 H 1 . 2.851 0.251 . . . . . 19704 2 252 . 1 1 24 24 TYR CD1 C 13 . 133.101 1.224 . . . . . 19704 2 253 . 1 1 24 24 TYR HD1 H 1 . 6.896 0.208 . . . . . 19704 2 254 . 1 1 24 24 TYR CE1 C 13 . 117.862 1.057 . . . . . 19704 2 255 . 1 1 24 24 TYR HE1 H 1 . 6.696 0.284 . . . . . 19704 2 256 . 1 1 24 24 TYR CZ C 13 . 160.443 1.258 . . . . . 19704 2 257 . 1 1 24 24 TYR CE2 C 13 . 117.917 0.891 . . . . . 19704 2 258 . 1 1 24 24 TYR HE2 H 1 . 6.694 0.179 . . . . . 19704 2 259 . 1 1 24 24 TYR CD2 C 13 . 133.186 1.402 . . . . . 19704 2 26 . 1 1 3 3 CYS H H 1 . 8.841 0.378 . . . . . 19704 2 260 . 1 1 24 24 TYR HD2 H 1 . 6.958 0.211 . . . . . 19704 2 261 . 1 1 24 24 TYR C C 13 . 173.876 0.870 . . . . . 19704 2 262 . 1 1 25 25 LYS N N 15 . 121.585 2.086 . . . . . 19704 2 263 . 1 1 25 25 LYS H H 1 . 9.201 0.378 . . . . . 19704 2 264 . 1 1 25 25 LYS CA C 13 . 55.287 0.774 . . . . . 19704 2 265 . 1 1 25 25 LYS HA H 1 . 5.211 0.197 . . . . . 19704 2 266 . 1 1 25 25 LYS CB C 13 . 36.207 0.858 . . . . . 19704 2 267 . 1 1 25 25 LYS HB2 H 1 . 1.848 0.234 . . . . . 19704 2 268 . 1 1 25 25 LYS HB3 H 1 . 1.744 0.251 . . . . . 19704 2 269 . 1 1 25 25 LYS CG C 13 . 24.746 0.775 . . . . . 19704 2 27 . 1 1 3 3 CYS CA C 13 . 54.607 0.774 . . . . . 19704 2 270 . 1 1 25 25 LYS HG2 H 1 . 1.416 0.167 . . . . . 19704 2 271 . 1 1 25 25 LYS HG3 H 1 . 1.311 0.195 . . . . . 19704 2 272 . 1 1 25 25 LYS CD C 13 . 29.265 0.612 . . . . . 19704 2 273 . 1 1 25 25 LYS HD2 H 1 . 1.486 0.211 . . . . . 19704 2 274 . 1 1 25 25 LYS HD3 H 1 . 1.447 0.208 . . . . . 19704 2 275 . 1 1 25 25 LYS CE C 13 . 41.835 0.447 . . . . . 19704 2 276 . 1 1 25 25 LYS HE2 H 1 . 2.718 0.179 . . . . . 19704 2 277 . 1 1 25 25 LYS HE3 H 1 . 2.625 0.380 . . . . . 19704 2 278 . 1 1 25 25 LYS C C 13 . 174.760 0.870 . . . . . 19704 2 279 . 1 1 26 26 LYS N N 15 . 126.345 2.086 . . . . . 19704 2 28 . 1 1 3 3 CYS HA H 1 . 4.906 0.197 . . . . . 19704 2 280 . 1 1 26 26 LYS H H 1 . 9.533 0.378 . . . . . 19704 2 281 . 1 1 26 26 LYS CA C 13 . 54.756 0.774 . . . . . 19704 2 282 . 1 1 26 26 LYS HA H 1 . 5.625 0.197 . . . . . 19704 2 283 . 1 1 26 26 LYS CB C 13 . 36.553 0.858 . . . . . 19704 2 284 . 1 1 26 26 LYS HB2 H 1 . 1.944 0.234 . . . . . 19704 2 285 . 1 1 26 26 LYS HB3 H 1 . 1.762 0.251 . . . . . 19704 2 286 . 1 1 26 26 LYS CG C 13 . 24.850 0.775 . . . . . 19704 2 287 . 1 1 26 26 LYS HG2 H 1 . 1.495 0.167 . . . . . 19704 2 288 . 1 1 26 26 LYS HG3 H 1 . 1.368 0.195 . . . . . 19704 2 289 . 1 1 26 26 LYS CD C 13 . 29.276 0.612 . . . . . 19704 2 29 . 1 1 3 3 CYS CB C 13 . 44.437 0.858 . . . . . 19704 2 290 . 1 1 26 26 LYS HD2 H 1 . 1.580 0.211 . . . . . 19704 2 291 . 1 1 26 26 LYS HD3 H 1 . 1.552 0.208 . . . . . 19704 2 292 . 1 1 26 26 LYS CE C 13 . 41.882 0.447 . . . . . 19704 2 293 . 1 1 26 26 LYS HE2 H 1 . 2.861 0.179 . . . . . 19704 2 294 . 1 1 26 26 LYS HE3 H 1 . 2.747 0.380 . . . . . 19704 2 295 . 1 1 26 26 LYS C C 13 . 174.971 0.870 . . . . . 19704 2 296 . 1 1 27 27 TRP N N 15 . 123.547 2.086 . . . . . 19704 2 297 . 1 1 27 27 TRP H H 1 . 9.007 0.378 . . . . . 19704 2 298 . 1 1 27 27 TRP CA C 13 . 56.117 0.774 . . . . . 19704 2 299 . 1 1 27 27 TRP HA H 1 . 5.978 0.197 . . . . . 19704 2 3 . 1 1 1 1 LEU CB C 13 . 42.940 0.858 . . . . . 19704 2 30 . 1 1 3 3 CYS HB2 H 1 . 3.118 0.234 . . . . . 19704 2 300 . 1 1 27 27 TRP CB C 13 . 32.923 0.858 . . . . . 19704 2 301 . 1 1 27 27 TRP HB2 H 1 . 3.232 0.234 . . . . . 19704 2 302 . 1 1 27 27 TRP HB3 H 1 . 3.071 0.251 . . . . . 19704 2 303 . 1 1 27 27 TRP CG C 13 . 111.279 0.775 . . . . . 19704 2 304 . 1 1 27 27 TRP CD1 C 13 . 126.656 1.224 . . . . . 19704 2 305 . 1 1 27 27 TRP CD2 C 13 . 127.700 1.402 . . . . . 19704 2 306 . 1 1 27 27 TRP CE2 C 13 . 138.636 0.891 . . . . . 19704 2 307 . 1 1 27 27 TRP HD1 H 1 . 7.017 0.208 . . . . . 19704 2 308 . 1 1 27 27 TRP HE3 H 1 . 7.290 0.380 . . . . . 19704 2 309 . 1 1 27 27 TRP HE1 H 1 . 10.085 0.284 . . . . . 19704 2 31 . 1 1 3 3 CYS HB3 H 1 . 2.851 0.251 . . . . . 19704 2 310 . 1 1 27 27 TRP C C 13 . 173.956 0.870 . . . . . 19704 2 311 . 1 1 28 28 TRP N N 15 . 119.763 2.086 . . . . . 19704 2 312 . 1 1 28 28 TRP H H 1 . 8.691 0.378 . . . . . 19704 2 313 . 1 1 28 28 TRP CA C 13 . 56.403 0.774 . . . . . 19704 2 314 . 1 1 28 28 TRP HA H 1 . 5.112 0.197 . . . . . 19704 2 315 . 1 1 28 28 TRP CB C 13 . 32.350 0.858 . . . . . 19704 2 316 . 1 1 28 28 TRP HB2 H 1 . 3.267 0.234 . . . . . 19704 2 317 . 1 1 28 28 TRP HB3 H 1 . 3.091 0.251 . . . . . 19704 2 318 . 1 1 28 28 TRP CG C 13 . 111.105 0.775 . . . . . 19704 2 319 . 1 1 28 28 TRP CD1 C 13 . 127.223 1.224 . . . . . 19704 2 32 . 1 1 3 3 CYS C C 13 . 173.198 0.870 . . . . . 19704 2 320 . 1 1 28 28 TRP CD2 C 13 . 128.235 1.402 . . . . . 19704 2 321 . 1 1 28 28 TRP CE2 C 13 . 138.537 0.891 . . . . . 19704 2 322 . 1 1 28 28 TRP HD1 H 1 . 7.004 0.208 . . . . . 19704 2 323 . 1 1 28 28 TRP HE3 H 1 . 7.267 0.380 . . . . . 19704 2 324 . 1 1 28 28 TRP HE1 H 1 . 10.058 0.284 . . . . . 19704 2 325 . 1 1 28 28 TRP C C 13 . 173.387 0.870 . . . . . 19704 2 326 . 1 1 29 29 SER N N 15 . 116.800 2.086 . . . . . 19704 2 327 . 1 1 29 29 SER H H 1 . 8.794 0.378 . . . . . 19704 2 328 . 1 1 29 29 SER CA C 13 . 57.800 0.774 . . . . . 19704 2 329 . 1 1 29 29 SER HA H 1 . 4.825 0.197 . . . . . 19704 2 33 . 1 1 4 4 HIS N N 15 . 120.094 2.086 . . . . . 19704 2 330 . 1 1 29 29 SER CB C 13 . 64.394 0.858 . . . . . 19704 2 331 . 1 1 29 29 SER HB2 H 1 . 3.941 0.234 . . . . . 19704 2 332 . 1 1 29 29 SER HB3 H 1 . 3.855 0.251 . . . . . 19704 2 333 . 1 1 29 29 SER C C 13 . 173.871 0.870 . . . . . 19704 2 334 . 1 1 30 30 ASP N N 15 . 124.999 2.086 . . . . . 19704 2 335 . 1 1 30 30 ASP H H 1 . 8.461 0.378 . . . . . 19704 2 336 . 1 1 30 30 ASP CA C 13 . 53.245 0.774 . . . . . 19704 2 337 . 1 1 30 30 ASP HA H 1 . 4.879 0.197 . . . . . 19704 2 338 . 1 1 30 30 ASP CB C 13 . 43.000 0.858 . . . . . 19704 2 339 . 1 1 30 30 ASP HB2 H 1 . 2.887 0.234 . . . . . 19704 2 34 . 1 1 4 4 HIS H H 1 . 8.895 0.378 . . . . . 19704 2 340 . 1 1 30 30 ASP HB3 H 1 . 2.727 0.251 . . . . . 19704 2 341 . 1 1 30 30 ASP CG C 13 . 179.807 0.775 . . . . . 19704 2 342 . 1 1 30 30 ASP C C 13 . 175.935 0.870 . . . . . 19704 2 343 . 1 1 31 31 HIS N N 15 . 119.695 2.086 . . . . . 19704 2 344 . 1 1 31 31 HIS H H 1 . 8.988 0.378 . . . . . 19704 2 345 . 1 1 31 31 HIS CA C 13 . 57.148 0.774 . . . . . 19704 2 346 . 1 1 31 31 HIS HA H 1 . 4.471 0.197 . . . . . 19704 2 347 . 1 1 31 31 HIS CB C 13 . 28.567 0.858 . . . . . 19704 2 348 . 1 1 31 31 HIS HB2 H 1 . 3.338 0.234 . . . . . 19704 2 349 . 1 1 31 31 HIS HB3 H 1 . 3.084 0.251 . . . . . 19704 2 35 . 1 1 4 4 HIS CA C 13 . 56.299 0.774 . . . . . 19704 2 350 . 1 1 31 31 HIS CG C 13 . 133.448 0.775 . . . . . 19704 2 351 . 1 1 31 31 HIS CD2 C 13 . 119.548 1.402 . . . . . 19704 2 352 . 1 1 31 31 HIS CE1 C 13 . 136.977 1.057 . . . . . 19704 2 353 . 1 1 31 31 HIS HD2 H 1 . 7.004 0.211 . . . . . 19704 2 354 . 1 1 31 31 HIS HE1 H 1 . 8.199 0.284 . . . . . 19704 2 355 . 1 1 31 31 HIS C C 13 . 174.684 0.870 . . . . . 19704 2 356 . 1 1 32 32 ARG N N 15 . 116.011 2.086 . . . . . 19704 2 357 . 1 1 32 32 ARG H H 1 . 8.285 0.378 . . . . . 19704 2 358 . 1 1 32 32 ARG CA C 13 . 56.285 0.774 . . . . . 19704 2 359 . 1 1 32 32 ARG HA H 1 . 4.217 0.197 . . . . . 19704 2 36 . 1 1 4 4 HIS HA H 1 . 5.012 0.197 . . . . . 19704 2 360 . 1 1 32 32 ARG CB C 13 . 29.771 0.858 . . . . . 19704 2 361 . 1 1 32 32 ARG HB2 H 1 . 1.855 0.234 . . . . . 19704 2 362 . 1 1 32 32 ARG HB3 H 1 . 1.738 0.251 . . . . . 19704 2 363 . 1 1 32 32 ARG CG C 13 . 27.109 0.775 . . . . . 19704 2 364 . 1 1 32 32 ARG HG2 H 1 . 1.582 0.167 . . . . . 19704 2 365 . 1 1 32 32 ARG HG3 H 1 . 1.528 0.195 . . . . . 19704 2 366 . 1 1 32 32 ARG CD C 13 . 43.247 0.612 . . . . . 19704 2 367 . 1 1 32 32 ARG HD2 H 1 . 3.168 0.211 . . . . . 19704 2 368 . 1 1 32 32 ARG HD3 H 1 . 3.121 0.208 . . . . . 19704 2 369 . 1 1 32 32 ARG HE H 1 . 7.607 0.378 . . . . . 19704 2 37 . 1 1 4 4 HIS CB C 13 . 30.257 0.858 . . . . . 19704 2 370 . 1 1 32 32 ARG CZ C 13 . 160.118 1.258 . . . . . 19704 2 371 . 1 1 32 32 ARG C C 13 . 175.589 0.870 . . . . . 19704 2 372 . 1 1 33 33 GLY N N 15 . 107.656 2.086 . . . . . 19704 2 373 . 1 1 33 33 GLY H H 1 . 7.887 0.378 . . . . . 19704 2 374 . 1 1 33 33 GLY CA C 13 . 44.828 0.774 . . . . . 19704 2 375 . 1 1 33 33 GLY HA2 H 1 . 4.161 0.334 . . . . . 19704 2 376 . 1 1 33 33 GLY HA3 H 1 . 3.891 0.359 . . . . . 19704 2 377 . 1 1 33 33 GLY C C 13 . 173.055 0.870 . . . . . 19704 2 378 . 1 1 34 34 THR N N 15 . 116.474 2.086 . . . . . 19704 2 379 . 1 1 34 34 THR H H 1 . 8.273 0.378 . . . . . 19704 2 38 . 1 1 4 4 HIS HB2 H 1 . 3.075 0.234 . . . . . 19704 2 380 . 1 1 34 34 THR CA C 13 . 62.517 0.774 . . . . . 19704 2 381 . 1 1 34 34 THR HA H 1 . 4.536 0.197 . . . . . 19704 2 382 . 1 1 34 34 THR CB C 13 . 69.829 0.858 . . . . . 19704 2 383 . 1 1 34 34 THR HB H 1 . 3.882 0.189 . . . . . 19704 2 384 . 1 1 34 34 THR CG2 C 13 . 21.520 1.083 . . . . . 19704 2 385 . 1 1 34 34 THR HG2 H 1 . 1.191 0.167 . . . . . 19704 2 386 . 1 1 34 34 THR C C 13 . 173.830 0.870 . . . . . 19704 2 387 . 1 1 35 35 ILE N N 15 . 127.506 2.086 . . . . . 19704 2 388 . 1 1 35 35 ILE H H 1 . 8.276 0.378 . . . . . 19704 2 389 . 1 1 35 35 ILE CA C 13 . 60.317 0.774 . . . . . 19704 2 39 . 1 1 4 4 HIS HB3 H 1 . 2.937 0.251 . . . . . 19704 2 390 . 1 1 35 35 ILE HA H 1 . 4.057 0.197 . . . . . 19704 2 391 . 1 1 35 35 ILE CB C 13 . 38.764 0.858 . . . . . 19704 2 392 . 1 1 35 35 ILE HB H 1 . 1.325 0.189 . . . . . 19704 2 393 . 1 1 35 35 ILE CG2 C 13 . 18.503 1.083 . . . . . 19704 2 394 . 1 1 35 35 ILE HG2 H 1 . 0.435 0.167 . . . . . 19704 2 395 . 1 1 35 35 ILE CG1 C 13 . 26.869 0.967 . . . . . 19704 2 396 . 1 1 35 35 ILE HG12 H 1 . 1.334 0.230 . . . . . 19704 2 397 . 1 1 35 35 ILE HG13 H 1 . 1.041 0.155 . . . . . 19704 2 398 . 1 1 35 35 ILE CD1 C 13 . 14.301 1.224 . . . . . 19704 2 399 . 1 1 35 35 ILE HD1 H 1 . 0.803 0.208 . . . . . 19704 2 4 . 1 1 1 1 LEU HB2 H 1 . 1.709 0.234 . . . . . 19704 2 40 . 1 1 4 4 HIS CG C 13 . 134.239 0.775 . . . . . 19704 2 400 . 1 1 35 35 ILE C C 13 . 174.269 0.870 . . . . . 19704 2 401 . 1 1 36 36 ILE N N 15 . 127.003 2.086 . . . . . 19704 2 402 . 1 1 36 36 ILE H H 1 . 8.152 0.378 . . . . . 19704 2 403 . 1 1 36 36 ILE CA C 13 . 60.162 0.774 . . . . . 19704 2 404 . 1 1 36 36 ILE HA H 1 . 4.883 0.197 . . . . . 19704 2 405 . 1 1 36 36 ILE CB C 13 . 40.327 0.858 . . . . . 19704 2 406 . 1 1 36 36 ILE HB H 1 . 1.876 0.189 . . . . . 19704 2 407 . 1 1 36 36 ILE CG2 C 13 . 18.353 1.083 . . . . . 19704 2 408 . 1 1 36 36 ILE HG2 H 1 . 0.805 0.167 . . . . . 19704 2 409 . 1 1 36 36 ILE CG1 C 13 . 26.811 0.967 . . . . . 19704 2 41 . 1 1 4 4 HIS CD2 C 13 . 119.432 1.402 . . . . . 19704 2 410 . 1 1 36 36 ILE HG12 H 1 . 1.248 0.230 . . . . . 19704 2 411 . 1 1 36 36 ILE HG13 H 1 . 1.160 0.155 . . . . . 19704 2 412 . 1 1 36 36 ILE CD1 C 13 . 14.171 1.224 . . . . . 19704 2 413 . 1 1 36 36 ILE HD1 H 1 . 0.790 0.208 . . . . . 19704 2 414 . 1 1 36 36 ILE C C 13 . 174.924 0.870 . . . . . 19704 2 415 . 1 1 37 37 GLU N N 15 . 126.543 2.086 . . . . . 19704 2 416 . 1 1 37 37 GLU H H 1 . 9.334 0.378 . . . . . 19704 2 417 . 1 1 37 37 GLU CA C 13 . 54.870 0.774 . . . . . 19704 2 418 . 1 1 37 37 GLU HA H 1 . 5.017 0.197 . . . . . 19704 2 419 . 1 1 37 37 GLU CB C 13 . 33.518 0.858 . . . . . 19704 2 42 . 1 1 4 4 HIS CE1 C 13 . 137.018 1.057 . . . . . 19704 2 420 . 1 1 37 37 GLU HB2 H 1 . 2.119 0.234 . . . . . 19704 2 421 . 1 1 37 37 GLU HB3 H 1 . 1.961 0.251 . . . . . 19704 2 422 . 1 1 37 37 GLU CG C 13 . 36.066 0.775 . . . . . 19704 2 423 . 1 1 37 37 GLU HG2 H 1 . 2.351 0.167 . . . . . 19704 2 424 . 1 1 37 37 GLU HG3 H 1 . 2.251 0.195 . . . . . 19704 2 425 . 1 1 37 37 GLU CD C 13 . 182.526 0.612 . . . . . 19704 2 426 . 1 1 37 37 GLU C C 13 . 174.774 0.870 . . . . . 19704 2 427 . 1 1 38 38 ARG N N 15 . 122.216 2.086 . . . . . 19704 2 428 . 1 1 38 38 ARG H H 1 . 8.377 0.378 . . . . . 19704 2 429 . 1 1 38 38 ARG CA C 13 . 54.355 0.774 . . . . . 19704 2 43 . 1 1 4 4 HIS HD2 H 1 . 7.057 0.211 . . . . . 19704 2 430 . 1 1 38 38 ARG HA H 1 . 4.790 0.197 . . . . . 19704 2 431 . 1 1 38 38 ARG CB C 13 . 34.070 0.858 . . . . . 19704 2 432 . 1 1 38 38 ARG HB2 H 1 . 1.734 0.234 . . . . . 19704 2 433 . 1 1 38 38 ARG HB3 H 1 . 1.449 0.251 . . . . . 19704 2 434 . 1 1 38 38 ARG CG C 13 . 27.436 0.775 . . . . . 19704 2 435 . 1 1 38 38 ARG HG2 H 1 . 1.546 0.167 . . . . . 19704 2 436 . 1 1 38 38 ARG HG3 H 1 . 1.477 0.195 . . . . . 19704 2 437 . 1 1 38 38 ARG CD C 13 . 43.459 0.612 . . . . . 19704 2 438 . 1 1 38 38 ARG HD2 H 1 . 3.071 0.211 . . . . . 19704 2 439 . 1 1 38 38 ARG HD3 H 1 . 3.120 0.208 . . . . . 19704 2 44 . 1 1 4 4 HIS HE1 H 1 . 8.123 0.284 . . . . . 19704 2 440 . 1 1 38 38 ARG HE H 1 . 7.276 0.378 . . . . . 19704 2 441 . 1 1 38 38 ARG CZ C 13 . 159.900 1.258 . . . . . 19704 2 442 . 1 1 38 38 ARG C C 13 . 174.717 0.870 . . . . . 19704 2 443 . 1 1 39 39 GLY N N 15 . 107.902 2.086 . . . . . 19704 2 444 . 1 1 39 39 GLY H H 1 . 7.276 0.378 . . . . . 19704 2 445 . 1 1 39 39 GLY CA C 13 . 45.552 0.774 . . . . . 19704 2 446 . 1 1 39 39 GLY HA2 H 1 . 4.178 0.334 . . . . . 19704 2 447 . 1 1 39 39 GLY HA3 H 1 . 3.881 0.359 . . . . . 19704 2 448 . 1 1 39 39 GLY C C 13 . 171.625 0.870 . . . . . 19704 2 449 . 1 1 40 40 CYS N N 15 . 117.326 2.086 . . . . . 19704 2 45 . 1 1 4 4 HIS C C 13 . 174.625 0.870 . . . . . 19704 2 450 . 1 1 40 40 CYS H H 1 . 8.604 0.378 . . . . . 19704 2 451 . 1 1 40 40 CYS CA C 13 . 54.611 0.774 . . . . . 19704 2 452 . 1 1 40 40 CYS HA H 1 . 5.003 0.197 . . . . . 19704 2 453 . 1 1 40 40 CYS CB C 13 . 42.966 0.858 . . . . . 19704 2 454 . 1 1 40 40 CYS HB2 H 1 . 3.255 0.234 . . . . . 19704 2 455 . 1 1 40 40 CYS HB3 H 1 . 2.981 0.251 . . . . . 19704 2 456 . 1 1 40 40 CYS C C 13 . 174.758 0.870 . . . . . 19704 2 457 . 1 1 41 41 GLY N N 15 . 111.110 2.086 . . . . . 19704 2 458 . 1 1 41 41 GLY H H 1 . 8.860 0.378 . . . . . 19704 2 459 . 1 1 41 41 GLY CA C 13 . 44.710 0.774 . . . . . 19704 2 46 . 1 1 5 5 ASN N N 15 . 120.546 2.086 . . . . . 19704 2 460 . 1 1 41 41 GLY HA2 H 1 . 4.373 0.334 . . . . . 19704 2 461 . 1 1 41 41 GLY HA3 H 1 . 3.914 0.359 . . . . . 19704 2 462 . 1 1 41 41 GLY C C 13 . 172.505 0.870 . . . . . 19704 2 463 . 1 1 42 42 CYS N N 15 . 118.158 2.086 . . . . . 19704 2 464 . 1 1 42 42 CYS H H 1 . 8.346 0.378 . . . . . 19704 2 465 . 1 1 42 42 CYS CA C 13 . 52.977 0.774 . . . . . 19704 2 466 . 1 1 42 42 CYS HA H 1 . 4.902 0.197 . . . . . 19704 2 467 . 1 1 42 42 CYS CB C 13 . 42.579 0.858 . . . . . 19704 2 468 . 1 1 42 42 CYS HB2 H 1 . 3.077 0.234 . . . . . 19704 2 469 . 1 1 42 42 CYS HB3 H 1 . 2.908 0.251 . . . . . 19704 2 47 . 1 1 5 5 ASN H H 1 . 8.796 0.378 . . . . . 19704 2 470 . 1 1 42 42 CYS C C 13 . 172.114 0.870 . . . . . 19704 2 471 . 1 1 43 43 PRO CD C 13 . 50.627 0.612 . . . . . 19704 2 472 . 1 1 43 43 PRO CA C 13 . 62.648 0.774 . . . . . 19704 2 473 . 1 1 43 43 PRO HA H 1 . 4.334 0.197 . . . . . 19704 2 474 . 1 1 43 43 PRO CB C 13 . 32.457 0.858 . . . . . 19704 2 475 . 1 1 43 43 PRO HB2 H 1 . 1.937 0.234 . . . . . 19704 2 476 . 1 1 43 43 PRO HB3 H 1 . 1.745 0.251 . . . . . 19704 2 477 . 1 1 43 43 PRO CG C 13 . 27.310 0.775 . . . . . 19704 2 478 . 1 1 43 43 PRO HG2 H 1 . 1.647 0.167 . . . . . 19704 2 479 . 1 1 43 43 PRO HG3 H 1 . 1.562 0.195 . . . . . 19704 2 48 . 1 1 5 5 ASN CA C 13 . 52.582 0.774 . . . . . 19704 2 480 . 1 1 43 43 PRO HD2 H 1 . 3.205 0.211 . . . . . 19704 2 481 . 1 1 43 43 PRO HD3 H 1 . 2.900 0.208 . . . . . 19704 2 482 . 1 1 43 43 PRO C C 13 . 175.999 0.870 . . . . . 19704 2 483 . 1 1 44 44 LYS N N 15 . 120.100 2.086 . . . . . 19704 2 484 . 1 1 44 44 LYS H H 1 . 8.139 0.378 . . . . . 19704 2 485 . 1 1 44 44 LYS CA C 13 . 55.918 0.774 . . . . . 19704 2 486 . 1 1 44 44 LYS HA H 1 . 4.198 0.197 . . . . . 19704 2 487 . 1 1 44 44 LYS CB C 13 . 32.863 0.858 . . . . . 19704 2 488 . 1 1 44 44 LYS HB2 H 1 . 1.729 0.234 . . . . . 19704 2 489 . 1 1 44 44 LYS HB3 H 1 . 1.679 0.251 . . . . . 19704 2 49 . 1 1 5 5 ASN HA H 1 . 5.019 0.197 . . . . . 19704 2 490 . 1 1 44 44 LYS CG C 13 . 24.850 0.775 . . . . . 19704 2 491 . 1 1 44 44 LYS HG2 H 1 . 1.421 0.167 . . . . . 19704 2 492 . 1 1 44 44 LYS HG3 H 1 . 1.365 0.195 . . . . . 19704 2 493 . 1 1 44 44 LYS CD C 13 . 28.910 0.612 . . . . . 19704 2 494 . 1 1 44 44 LYS HD2 H 1 . 1.632 0.211 . . . . . 19704 2 495 . 1 1 44 44 LYS HD3 H 1 . 1.633 0.208 . . . . . 19704 2 496 . 1 1 44 44 LYS CE C 13 . 41.951 0.447 . . . . . 19704 2 497 . 1 1 44 44 LYS HE2 H 1 . 2.968 0.179 . . . . . 19704 2 498 . 1 1 44 44 LYS HE3 H 1 . 2.958 0.380 . . . . . 19704 2 499 . 1 1 44 44 LYS C C 13 . 176.292 0.870 . . . . . 19704 2 5 . 1 1 1 1 LEU HB3 H 1 . 1.552 0.251 . . . . . 19704 2 50 . 1 1 5 5 ASN CB C 13 . 40.252 0.858 . . . . . 19704 2 500 . 1 1 45 45 VAL N N 15 . 121.327 2.086 . . . . . 19704 2 501 . 1 1 45 45 VAL H H 1 . 8.083 0.378 . . . . . 19704 2 502 . 1 1 45 45 VAL CA C 13 . 61.985 0.774 . . . . . 19704 2 503 . 1 1 45 45 VAL HA H 1 . 3.962 0.197 . . . . . 19704 2 504 . 1 1 45 45 VAL CB C 13 . 32.772 0.858 . . . . . 19704 2 505 . 1 1 45 45 VAL HB H 1 . 1.938 0.189 . . . . . 19704 2 506 . 1 1 45 45 VAL CG1 C 13 . 21.026 0.967 . . . . . 19704 2 507 . 1 1 45 45 VAL HG1 H 1 . 0.874 0.179 . . . . . 19704 2 508 . 1 1 45 45 VAL CG2 C 13 . 21.161 1.083 . . . . . 19704 2 509 . 1 1 45 45 VAL HG2 H 1 . 0.775 0.167 . . . . . 19704 2 51 . 1 1 5 5 ASN HB2 H 1 . 2.856 0.234 . . . . . 19704 2 510 . 1 1 45 45 VAL C C 13 . 175.486 0.870 . . . . . 19704 2 511 . 1 1 46 46 LYS N N 15 . 124.990 2.086 . . . . . 19704 2 512 . 1 1 46 46 LYS H H 1 . 8.060 0.378 . . . . . 19704 2 513 . 1 1 46 46 LYS CA C 13 . 53.326 0.774 . . . . . 19704 2 514 . 1 1 46 46 LYS HA H 1 . 4.587 0.197 . . . . . 19704 2 515 . 1 1 46 46 LYS CB C 13 . 33.705 0.858 . . . . . 19704 2 516 . 1 1 46 46 LYS HB2 H 1 . 1.684 0.234 . . . . . 19704 2 517 . 1 1 46 46 LYS HB3 H 1 . 1.614 0.251 . . . . . 19704 2 518 . 1 1 46 46 LYS CG C 13 . 24.504 0.775 . . . . . 19704 2 519 . 1 1 46 46 LYS HG2 H 1 . 1.327 0.167 . . . . . 19704 2 52 . 1 1 5 5 ASN HB3 H 1 . 2.639 0.251 . . . . . 19704 2 520 . 1 1 46 46 LYS HG3 H 1 . 1.314 0.195 . . . . . 19704 2 521 . 1 1 46 46 LYS CD C 13 . 28.996 0.612 . . . . . 19704 2 522 . 1 1 46 46 LYS HD2 H 1 . 1.548 0.211 . . . . . 19704 2 523 . 1 1 46 46 LYS HD3 H 1 . 1.475 0.208 . . . . . 19704 2 524 . 1 1 46 46 LYS CE C 13 . 41.958 0.447 . . . . . 19704 2 525 . 1 1 46 46 LYS HE2 H 1 . 2.834 0.179 . . . . . 19704 2 526 . 1 1 46 46 LYS HE3 H 1 . 2.857 0.380 . . . . . 19704 2 527 . 1 1 46 46 LYS C C 13 . 174.059 0.870 . . . . . 19704 2 528 . 1 1 47 47 PRO CD C 13 . 50.524 0.612 . . . . . 19704 2 529 . 1 1 47 47 PRO CA C 13 . 63.591 0.774 . . . . . 19704 2 53 . 1 1 5 5 ASN CG C 13 . 176.667 0.775 . . . . . 19704 2 530 . 1 1 47 47 PRO HA H 1 . 4.245 0.197 . . . . . 19704 2 531 . 1 1 47 47 PRO CB C 13 . 31.715 0.858 . . . . . 19704 2 532 . 1 1 47 47 PRO HB2 H 1 . 2.206 0.234 . . . . . 19704 2 533 . 1 1 47 47 PRO HB3 H 1 . 1.992 0.251 . . . . . 19704 2 534 . 1 1 47 47 PRO CG C 13 . 27.167 0.775 . . . . . 19704 2 535 . 1 1 47 47 PRO HG2 H 1 . 1.975 0.167 . . . . . 19704 2 536 . 1 1 47 47 PRO HG3 H 1 . 1.954 0.195 . . . . . 19704 2 537 . 1 1 47 47 PRO HD2 H 1 . 3.701 0.211 . . . . . 19704 2 538 . 1 1 47 47 PRO HD3 H 1 . 3.661 0.208 . . . . . 19704 2 539 . 1 1 47 47 PRO C C 13 . 177.571 0.870 . . . . . 19704 2 54 . 1 1 5 5 ASN HD21 H 1 . 7.436 0.211 . . . . . 19704 2 540 . 1 1 48 48 GLY N N 15 . 111.121 2.086 . . . . . 19704 2 541 . 1 1 48 48 GLY H H 1 . 8.619 0.378 . . . . . 19704 2 542 . 1 1 48 48 GLY CA C 13 . 45.379 0.774 . . . . . 19704 2 543 . 1 1 48 48 GLY HA2 H 1 . 4.036 0.334 . . . . . 19704 2 544 . 1 1 48 48 GLY HA3 H 1 . 3.720 0.359 . . . . . 19704 2 545 . 1 1 48 48 GLY C C 13 . 173.836 0.870 . . . . . 19704 2 546 . 1 1 49 49 VAL N N 15 . 119.449 2.086 . . . . . 19704 2 547 . 1 1 49 49 VAL H H 1 . 7.295 0.378 . . . . . 19704 2 548 . 1 1 49 49 VAL CA C 13 . 61.076 0.774 . . . . . 19704 2 549 . 1 1 49 49 VAL HA H 1 . 4.250 0.197 . . . . . 19704 2 55 . 1 1 5 5 ASN HD22 H 1 . 6.944 0.211 . . . . . 19704 2 550 . 1 1 49 49 VAL CB C 13 . 33.895 0.858 . . . . . 19704 2 551 . 1 1 49 49 VAL HB H 1 . 1.817 0.189 . . . . . 19704 2 552 . 1 1 49 49 VAL CG1 C 13 . 21.228 0.967 . . . . . 19704 2 553 . 1 1 49 49 VAL HG1 H 1 . 0.814 0.179 . . . . . 19704 2 554 . 1 1 49 49 VAL CG2 C 13 . 21.016 1.083 . . . . . 19704 2 555 . 1 1 49 49 VAL HG2 H 1 . 0.587 0.167 . . . . . 19704 2 556 . 1 1 49 49 VAL C C 13 . 174.789 0.870 . . . . . 19704 2 557 . 1 1 50 50 ASN N N 15 . 124.544 2.086 . . . . . 19704 2 558 . 1 1 50 50 ASN H H 1 . 8.390 0.378 . . . . . 19704 2 559 . 1 1 50 50 ASN CA C 13 . 52.316 0.774 . . . . . 19704 2 56 . 1 1 5 5 ASN C C 13 . 174.309 0.870 . . . . . 19704 2 560 . 1 1 50 50 ASN HA H 1 . 4.534 0.197 . . . . . 19704 2 561 . 1 1 50 50 ASN CB C 13 . 38.743 0.858 . . . . . 19704 2 562 . 1 1 50 50 ASN HB2 H 1 . 2.190 0.234 . . . . . 19704 2 563 . 1 1 50 50 ASN HB3 H 1 . 1.735 0.251 . . . . . 19704 2 564 . 1 1 50 50 ASN CG C 13 . 176.274 0.775 . . . . . 19704 2 565 . 1 1 50 50 ASN HD21 H 1 . 7.369 0.211 . . . . . 19704 2 566 . 1 1 50 50 ASN HD22 H 1 . 6.829 0.211 . . . . . 19704 2 567 . 1 1 50 50 ASN C C 13 . 173.574 0.870 . . . . . 19704 2 568 . 1 1 51 51 LEU N N 15 . 124.011 2.086 . . . . . 19704 2 569 . 1 1 51 51 LEU H H 1 . 7.840 0.378 . . . . . 19704 2 57 . 1 1 6 6 GLN N N 15 . 119.866 2.086 . . . . . 19704 2 570 . 1 1 51 51 LEU CA C 13 . 54.143 0.774 . . . . . 19704 2 571 . 1 1 51 51 LEU HA H 1 . 4.969 0.197 . . . . . 19704 2 572 . 1 1 51 51 LEU CB C 13 . 45.236 0.858 . . . . . 19704 2 573 . 1 1 51 51 LEU HB2 H 1 . 1.517 0.234 . . . . . 19704 2 574 . 1 1 51 51 LEU HB3 H 1 . 1.336 0.251 . . . . . 19704 2 575 . 1 1 51 51 LEU CG C 13 . 27.066 0.775 . . . . . 19704 2 576 . 1 1 51 51 LEU HG H 1 . 1.381 0.427 . . . . . 19704 2 577 . 1 1 51 51 LEU CD1 C 13 . 25.457 1.224 . . . . . 19704 2 578 . 1 1 51 51 LEU HD1 H 1 . 0.852 0.208 . . . . . 19704 2 579 . 1 1 51 51 LEU CD2 C 13 . 25.237 1.402 . . . . . 19704 2 58 . 1 1 6 6 GLN H H 1 . 8.014 0.378 . . . . . 19704 2 580 . 1 1 51 51 LEU HD2 H 1 . 0.707 0.211 . . . . . 19704 2 581 . 1 1 51 51 LEU C C 13 . 175.225 0.870 . . . . . 19704 2 582 . 1 1 52 52 ASN N N 15 . 123.613 2.086 . . . . . 19704 2 583 . 1 1 52 52 ASN H H 1 . 9.228 0.378 . . . . . 19704 2 584 . 1 1 52 52 ASN CA C 13 . 52.375 0.774 . . . . . 19704 2 585 . 1 1 52 52 ASN HA H 1 . 5.147 0.197 . . . . . 19704 2 586 . 1 1 52 52 ASN CB C 13 . 42.133 0.858 . . . . . 19704 2 587 . 1 1 52 52 ASN HB2 H 1 . 2.970 0.234 . . . . . 19704 2 588 . 1 1 52 52 ASN HB3 H 1 . 2.730 0.251 . . . . . 19704 2 589 . 1 1 52 52 ASN CG C 13 . 176.199 0.775 . . . . . 19704 2 59 . 1 1 6 6 GLN CA C 13 . 55.498 0.774 . . . . . 19704 2 590 . 1 1 52 52 ASN HD21 H 1 . 7.487 0.211 . . . . . 19704 2 591 . 1 1 52 52 ASN HD22 H 1 . 7.040 0.211 . . . . . 19704 2 592 . 1 1 52 52 ASN C C 13 . 173.480 0.870 . . . . . 19704 2 593 . 1 1 53 53 CYS N N 15 . 123.340 2.086 . . . . . 19704 2 594 . 1 1 53 53 CYS H H 1 . 8.770 0.378 . . . . . 19704 2 595 . 1 1 53 53 CYS CA C 13 . 54.928 0.774 . . . . . 19704 2 596 . 1 1 53 53 CYS HA H 1 . 5.634 0.197 . . . . . 19704 2 597 . 1 1 53 53 CYS CB C 13 . 43.969 0.858 . . . . . 19704 2 598 . 1 1 53 53 CYS HB2 H 1 . 3.130 0.234 . . . . . 19704 2 599 . 1 1 53 53 CYS HB3 H 1 . 3.043 0.251 . . . . . 19704 2 6 . 1 1 1 1 LEU CG C 13 . 26.629 0.775 . . . . . 19704 2 60 . 1 1 6 6 GLN HA H 1 . 4.371 0.197 . . . . . 19704 2 600 . 1 1 53 53 CYS C C 13 . 173.517 0.870 . . . . . 19704 2 601 . 1 1 54 54 CYS N N 15 . 118.593 2.086 . . . . . 19704 2 602 . 1 1 54 54 CYS H H 1 . 9.167 0.378 . . . . . 19704 2 603 . 1 1 54 54 CYS CA C 13 . 54.434 0.774 . . . . . 19704 2 604 . 1 1 54 54 CYS HA H 1 . 5.190 0.197 . . . . . 19704 2 605 . 1 1 54 54 CYS CB C 13 . 44.192 0.858 . . . . . 19704 2 606 . 1 1 54 54 CYS HB2 H 1 . 3.335 0.234 . . . . . 19704 2 607 . 1 1 54 54 CYS HB3 H 1 . 3.186 0.251 . . . . . 19704 2 608 . 1 1 54 54 CYS C C 13 . 172.800 0.870 . . . . . 19704 2 609 . 1 1 55 55 ARG N N 15 . 119.747 2.086 . . . . . 19704 2 61 . 1 1 6 6 GLN CB C 13 . 29.566 0.858 . . . . . 19704 2 610 . 1 1 55 55 ARG H H 1 . 8.563 0.378 . . . . . 19704 2 611 . 1 1 55 55 ARG CA C 13 . 55.320 0.774 . . . . . 19704 2 612 . 1 1 55 55 ARG HA H 1 . 4.760 0.197 . . . . . 19704 2 613 . 1 1 55 55 ARG CB C 13 . 31.408 0.858 . . . . . 19704 2 614 . 1 1 55 55 ARG HB2 H 1 . 1.838 0.234 . . . . . 19704 2 615 . 1 1 55 55 ARG HB3 H 1 . 1.725 0.251 . . . . . 19704 2 616 . 1 1 55 55 ARG CG C 13 . 26.995 0.775 . . . . . 19704 2 617 . 1 1 55 55 ARG HG2 H 1 . 1.682 0.167 . . . . . 19704 2 618 . 1 1 55 55 ARG HG3 H 1 . 1.582 0.195 . . . . . 19704 2 619 . 1 1 55 55 ARG CD C 13 . 43.241 0.612 . . . . . 19704 2 62 . 1 1 6 6 GLN HB2 H 1 . 2.059 0.234 . . . . . 19704 2 620 . 1 1 55 55 ARG HD2 H 1 . 3.164 0.211 . . . . . 19704 2 621 . 1 1 55 55 ARG HD3 H 1 . 3.156 0.208 . . . . . 19704 2 622 . 1 1 55 55 ARG HE H 1 . 7.211 0.378 . . . . . 19704 2 623 . 1 1 55 55 ARG CZ C 13 . 159.968 1.258 . . . . . 19704 2 624 . 1 1 55 55 ARG C C 13 . 175.884 0.870 . . . . . 19704 2 625 . 1 1 56 56 THR N N 15 . 113.726 2.086 . . . . . 19704 2 626 . 1 1 56 56 THR H H 1 . 7.845 0.378 . . . . . 19704 2 627 . 1 1 56 56 THR CA C 13 . 61.245 0.774 . . . . . 19704 2 628 . 1 1 56 56 THR HA H 1 . 4.384 0.197 . . . . . 19704 2 629 . 1 1 56 56 THR CB C 13 . 70.390 0.858 . . . . . 19704 2 63 . 1 1 6 6 GLN HB3 H 1 . 1.926 0.251 . . . . . 19704 2 630 . 1 1 56 56 THR HB H 1 . 4.166 0.189 . . . . . 19704 2 631 . 1 1 56 56 THR CG2 C 13 . 21.180 1.083 . . . . . 19704 2 632 . 1 1 56 56 THR HG2 H 1 . 1.208 0.167 . . . . . 19704 2 633 . 1 1 56 56 THR C C 13 . 173.863 0.870 . . . . . 19704 2 634 . 1 1 57 57 ASP N N 15 . 122.580 2.086 . . . . . 19704 2 635 . 1 1 57 57 ASP H H 1 . 8.507 0.378 . . . . . 19704 2 636 . 1 1 57 57 ASP CA C 13 . 55.537 0.774 . . . . . 19704 2 637 . 1 1 57 57 ASP HA H 1 . 4.481 0.197 . . . . . 19704 2 638 . 1 1 57 57 ASP CB C 13 . 40.815 0.858 . . . . . 19704 2 639 . 1 1 57 57 ASP HB2 H 1 . 2.748 0.234 . . . . . 19704 2 64 . 1 1 6 6 GLN CG C 13 . 33.742 0.775 . . . . . 19704 2 640 . 1 1 57 57 ASP HB3 H 1 . 2.627 0.251 . . . . . 19704 2 641 . 1 1 57 57 ASP CG C 13 . 179.875 0.775 . . . . . 19704 2 642 . 1 1 57 57 ASP C C 13 . 176.636 0.870 . . . . . 19704 2 643 . 1 1 58 58 ARG N N 15 . 120.946 2.086 . . . . . 19704 2 644 . 1 1 58 58 ARG H H 1 . 8.823 0.378 . . . . . 19704 2 645 . 1 1 58 58 ARG CA C 13 . 57.129 0.774 . . . . . 19704 2 646 . 1 1 58 58 ARG HA H 1 . 3.807 0.197 . . . . . 19704 2 647 . 1 1 58 58 ARG CB C 13 . 28.001 0.858 . . . . . 19704 2 648 . 1 1 58 58 ARG HB2 H 1 . 1.907 0.234 . . . . . 19704 2 649 . 1 1 58 58 ARG HB3 H 1 . 1.786 0.251 . . . . . 19704 2 65 . 1 1 6 6 GLN HG2 H 1 . 2.340 0.167 . . . . . 19704 2 650 . 1 1 58 58 ARG CG C 13 . 27.430 0.775 . . . . . 19704 2 651 . 1 1 58 58 ARG HG2 H 1 . 1.487 0.167 . . . . . 19704 2 652 . 1 1 58 58 ARG HG3 H 1 . 1.552 0.195 . . . . . 19704 2 653 . 1 1 58 58 ARG CD C 13 . 43.264 0.612 . . . . . 19704 2 654 . 1 1 58 58 ARG HD2 H 1 . 3.204 0.211 . . . . . 19704 2 655 . 1 1 58 58 ARG HD3 H 1 . 3.160 0.208 . . . . . 19704 2 656 . 1 1 58 58 ARG HE H 1 . 7.523 0.378 . . . . . 19704 2 657 . 1 1 58 58 ARG CZ C 13 . 160.192 1.258 . . . . . 19704 2 658 . 1 1 58 58 ARG C C 13 . 176.060 0.870 . . . . . 19704 2 659 . 1 1 59 59 CYS N N 15 . 115.946 2.086 . . . . . 19704 2 66 . 1 1 6 6 GLN HG3 H 1 . 2.300 0.195 . . . . . 19704 2 660 . 1 1 59 59 CYS H H 1 . 8.125 0.378 . . . . . 19704 2 661 . 1 1 59 59 CYS CA C 13 . 56.926 0.774 . . . . . 19704 2 662 . 1 1 59 59 CYS HA H 1 . 4.507 0.197 . . . . . 19704 2 663 . 1 1 59 59 CYS CB C 13 . 40.823 0.858 . . . . . 19704 2 664 . 1 1 59 59 CYS HB2 H 1 . 3.323 0.234 . . . . . 19704 2 665 . 1 1 59 59 CYS HB3 H 1 . 3.035 0.251 . . . . . 19704 2 666 . 1 1 59 59 CYS C C 13 . 174.840 0.870 . . . . . 19704 2 667 . 1 1 60 60 ASN N N 15 . 117.831 2.086 . . . . . 19704 2 668 . 1 1 60 60 ASN H H 1 . 8.240 0.378 . . . . . 19704 2 669 . 1 1 60 60 ASN CA C 13 . 52.765 0.774 . . . . . 19704 2 67 . 1 1 6 6 GLN CD C 13 . 179.286 0.612 . . . . . 19704 2 670 . 1 1 60 60 ASN HA H 1 . 4.681 0.197 . . . . . 19704 2 671 . 1 1 60 60 ASN CB C 13 . 38.241 0.858 . . . . . 19704 2 672 . 1 1 60 60 ASN HB2 H 1 . 2.877 0.234 . . . . . 19704 2 673 . 1 1 60 60 ASN HB3 H 1 . 2.723 0.251 . . . . . 19704 2 674 . 1 1 60 60 ASN CG C 13 . 176.848 0.775 . . . . . 19704 2 675 . 1 1 60 60 ASN HD21 H 1 . 7.445 0.211 . . . . . 19704 2 676 . 1 1 60 60 ASN HD22 H 1 . 6.979 0.211 . . . . . 19704 2 677 . 1 1 60 60 ASN C C 13 . 174.578 0.870 . . . . . 19704 2 678 . 1 1 61 61 ASN N N 15 . 122.089 2.086 . . . . . 19704 2 679 . 1 1 61 61 ASN H H 1 . 7.899 0.378 . . . . . 19704 2 68 . 1 1 6 6 GLN HE21 H 1 . 7.291 0.179 . . . . . 19704 2 680 . 1 1 61 61 ASN CA C 13 . 54.029 0.774 . . . . . 19704 2 681 . 1 1 61 61 ASN HA H 1 . 4.579 0.197 . . . . . 19704 2 682 . 1 1 61 61 ASN CB C 13 . 39.000 0.858 . . . . . 19704 2 683 . 1 1 61 61 ASN HB2 H 1 . 2.827 0.234 . . . . . 19704 2 684 . 1 1 61 61 ASN HB3 H 1 . 2.675 0.251 . . . . . 19704 2 685 . 1 1 61 61 ASN CG C 13 . 176.622 0.775 . . . . . 19704 2 686 . 1 1 61 61 ASN HD21 H 1 . 7.460 0.211 . . . . . 19704 2 687 . 1 1 61 61 ASN HD22 H 1 . 7.050 0.211 . . . . . 19704 2 688 . 1 1 61 61 ASN C C 13 . 175.598 0.870 . . . . . 19704 2 69 . 1 1 6 6 GLN HE22 H 1 . 6.853 0.179 . . . . . 19704 2 7 . 1 1 1 1 LEU HG H 1 . 1.496 0.427 . . . . . 19704 2 70 . 1 1 6 6 GLN C C 13 . 175.283 0.870 . . . . . 19704 2 71 . 1 1 7 7 GLN N N 15 . 121.766 2.086 . . . . . 19704 2 72 . 1 1 7 7 GLN H H 1 . 8.401 0.378 . . . . . 19704 2 73 . 1 1 7 7 GLN CA C 13 . 55.213 0.774 . . . . . 19704 2 74 . 1 1 7 7 GLN HA H 1 . 4.426 0.197 . . . . . 19704 2 75 . 1 1 7 7 GLN CB C 13 . 29.719 0.858 . . . . . 19704 2 76 . 1 1 7 7 GLN HB2 H 1 . 2.092 0.234 . . . . . 19704 2 77 . 1 1 7 7 GLN HB3 H 1 . 2.038 0.251 . . . . . 19704 2 78 . 1 1 7 7 GLN CG C 13 . 33.927 0.775 . . . . . 19704 2 79 . 1 1 7 7 GLN HG2 H 1 . 2.386 0.167 . . . . . 19704 2 8 . 1 1 1 1 LEU CD1 C 13 . 25.033 1.224 . . . . . 19704 2 80 . 1 1 7 7 GLN HG3 H 1 . 2.358 0.195 . . . . . 19704 2 81 . 1 1 7 7 GLN CD C 13 . 179.742 0.612 . . . . . 19704 2 82 . 1 1 7 7 GLN HE21 H 1 . 7.347 0.179 . . . . . 19704 2 83 . 1 1 7 7 GLN HE22 H 1 . 7.003 0.179 . . . . . 19704 2 84 . 1 1 7 7 GLN C C 13 . 176.042 0.870 . . . . . 19704 2 85 . 1 1 8 8 SER N N 15 . 117.165 2.086 . . . . . 19704 2 86 . 1 1 8 8 SER H H 1 . 8.618 0.378 . . . . . 19704 2 87 . 1 1 8 8 SER CA C 13 . 59.975 0.774 . . . . . 19704 2 88 . 1 1 8 8 SER HA H 1 . 4.116 0.197 . . . . . 19704 2 89 . 1 1 8 8 SER CB C 13 . 62.853 0.858 . . . . . 19704 2 9 . 1 1 1 1 LEU HD1 H 1 . 0.862 0.208 . . . . . 19704 2 90 . 1 1 8 8 SER HB2 H 1 . 3.894 0.234 . . . . . 19704 2 91 . 1 1 8 8 SER HB3 H 1 . 3.868 0.251 . . . . . 19704 2 92 . 1 1 8 8 SER C C 13 . 174.527 0.870 . . . . . 19704 2 93 . 1 1 9 9 SER N N 15 . 117.218 2.086 . . . . . 19704 2 94 . 1 1 9 9 SER H H 1 . 8.398 0.378 . . . . . 19704 2 95 . 1 1 9 9 SER CA C 13 . 58.341 0.774 . . . . . 19704 2 96 . 1 1 9 9 SER HA H 1 . 4.361 0.197 . . . . . 19704 2 97 . 1 1 9 9 SER CB C 13 . 63.046 0.858 . . . . . 19704 2 98 . 1 1 9 9 SER HB2 H 1 . 3.852 0.234 . . . . . 19704 2 99 . 1 1 9 9 SER HB3 H 1 . 3.826 0.251 . . . . . 19704 2 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants_1 _Coupling_constant_list.Entry_ID 19704 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_conditions_1 _Coupling_constant_list.Spectrometer_frequency_1H 800 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 12 '3D HNHA' . . . 19704 1 14 '2D DQF-COSY' . . . 19704 1 19 '3D HNCO modifined for hidrogen bonds detection' . . . 19704 1 stop_ loop_ _Coupling_constant_software.Software_ID _Coupling_constant_software.Software_label _Coupling_constant_software.Method_ID _Coupling_constant_software.Method_label _Coupling_constant_software.Entry_ID _Coupling_constant_software.Coupling_constant_list_ID 4 $NMRPipe(ACME) . . 19704 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_asym_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_asym_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 2 2 GLU H H 1 . . 1 1 2 2 GLU HA H 1 . 9.0 . . 0.5 . . . . . . . . . . . . . 19704 1 2 3JHNHA . 1 1 3 3 CYS H H 1 . . 1 1 3 3 CYS HA H 1 . 9.4 . . 0.5 . . . . . . . . . . . . . 19704 1 3 3JHNHA . 1 1 4 4 HIS H H 1 . . 1 1 4 4 HIS HA H 1 . 6.2 . . 0.5 . . . . . . . . . . . . . 19704 1 4 3JHNHA . 1 1 5 5 ASN H H 1 . . 1 1 5 5 ASN HA H 1 . 10.4 . . 0.5 . . . . . . . . . . . . . 19704 1 5 3JHNHA . 1 1 6 6 GLN H H 1 . . 1 1 6 6 GLN HA H 1 . 5.7 . . 0.5 . . . . . . . . . . . . . 19704 1 6 3JHNHA . 1 1 7 7 GLN H H 1 . . 1 1 7 7 GLN HA H 1 . 7.4 . . 0.5 . . . . . . . . . . . . . 19704 1 7 3JHNHA . 1 1 8 8 SER H H 1 . . 1 1 8 8 SER HA H 1 . 4.9 . . 0.5 . . . . . . . . . . . . . 19704 1 8 3JHNHA . 1 1 9 9 SER H H 1 . . 1 1 9 9 SER HA H 1 . 8.7 . . 0.5 . . . . . . . . . . . . . 19704 1 9 3JHNHA . 1 1 10 10 GLN H H 1 . . 1 1 10 10 GLN HA H 1 . 4.8 . . 0.5 . . . . . . . . . . . . . 19704 1 10 3JHNHA . 1 1 13 13 THR H H 1 . . 1 1 13 13 THR HA H 1 . 8.8 . . 0.5 . . . . . . . . . . . . . 19704 1 11 3JHNHA . 1 1 14 14 THR H H 1 . . 1 1 14 14 THR HA H 1 . 9.0 . . 0.5 . . . . . . . . . . . . . 19704 1 12 3JHNHA . 1 1 15 15 LYS H H 1 . . 1 1 15 15 LYS HA H 1 . 8.4 . . 0.5 . . . . . . . . . . . . . 19704 1 13 3JHNHA . 1 1 16 16 THR H H 1 . . 1 1 16 16 THR HA H 1 . 7.6 . . 0.5 . . . . . . . . . . . . . 19704 1 14 3JHNHA . 1 1 17 17 CYS H H 1 . . 1 1 17 17 CYS HA H 1 . 7.7 . . 0.5 . . . . . . . . . . . . . 19704 1 15 3JHNHA . 1 1 18 18 SER H H 1 . . 1 1 18 18 SER HA H 1 . 6.6 . . 0.5 . . . . . . . . . . . . . 19704 1 16 3JHNHA . 1 1 19 19 GLY H H 1 . . 1 1 19 19 GLY HA2 H 1 . 5.6 . . 1.0 . . . . . . . . . . . . . 19704 1 17 3JHNHA . 1 1 19 19 GLY H H 1 . . 1 1 19 19 GLY HA3 H 1 . 6.5 . . 1.0 . . . . . . . . . . . . . 19704 1 18 3JHNHA . 1 1 20 20 GLU H H 1 . . 1 1 20 20 GLU HA H 1 . 7.2 . . 0.5 . . . . . . . . . . . . . 19704 1 19 3JHNHA . 1 1 21 21 THR H H 1 . . 1 1 21 21 THR HA H 1 . 9.3 . . 0.5 . . . . . . . . . . . . . 19704 1 20 3JHNHA . 1 1 22 22 ASN H H 1 . . 1 1 22 22 ASN HA H 1 . 9.6 . . 0.5 . . . . . . . . . . . . . 19704 1 21 3JHNHA . 1 1 23 23 CYS H H 1 . . 1 1 23 23 CYS HA H 1 . 9.6 . . 0.5 . . . . . . . . . . . . . 19704 1 22 3JHNHA . 1 1 24 24 TYR H H 1 . . 1 1 24 24 TYR HA H 1 . 9.2 . . 0.5 . . . . . . . . . . . . . 19704 1 23 3JHNHA . 1 1 25 25 LYS H H 1 . . 1 1 25 25 LYS HA H 1 . 8.5 . . 0.5 . . . . . . . . . . . . . 19704 1 24 3JHNHA . 1 1 26 26 LYS H H 1 . . 1 1 26 26 LYS HA H 1 . 9.8 . . 0.5 . . . . . . . . . . . . . 19704 1 25 3JHNHA . 1 1 27 27 TRP H H 1 . . 1 1 27 27 TRP HA H 1 . 8.0 . . 0.5 . . . . . . . . . . . . . 19704 1 26 3JHNHA . 1 1 28 28 TRP H H 1 . . 1 1 28 28 TRP HA H 1 . 6.8 . . 0.5 . . . . . . . . . . . . . 19704 1 27 3JHNHA . 1 1 29 29 SER H H 1 . . 1 1 29 29 SER HA H 1 . 8.4 . . 0.5 . . . . . . . . . . . . . 19704 1 28 3JHNHA . 1 1 30 30 ASP H H 1 . . 1 1 30 30 ASP HA H 1 . 8.0 . . 0.5 . . . . . . . . . . . . . 19704 1 29 3JHNHA . 1 1 31 31 HIS H H 1 . . 1 1 31 31 HIS HA H 1 . 4.7 . . 0.5 . . . . . . . . . . . . . 19704 1 30 3JHNHA . 1 1 32 32 ARG H H 1 . . 1 1 32 32 ARG HA H 1 . 8.0 . . 0.5 . . . . . . . . . . . . . 19704 1 31 3JHNHA . 1 1 33 33 GLY H H 1 . . 1 1 33 33 GLY HA2 H 1 . 3.6 . . 1.0 . . . . . . . . . . . . . 19704 1 32 3JHNHA . 1 1 33 33 GLY H H 1 . . 1 1 33 33 GLY HA3 H 1 . 6.7 . . 1.0 . . . . . . . . . . . . . 19704 1 33 3JHNHA . 1 1 34 34 THR H H 1 . . 1 1 34 34 THR HA H 1 . 8.1 . . 0.5 . . . . . . . . . . . . . 19704 1 34 3JHNHA . 1 1 35 35 ILE H H 1 . . 1 1 35 35 ILE HA H 1 . 8.9 . . 0.5 . . . . . . . . . . . . . 19704 1 35 3JHNHA . 1 1 36 36 ILE H H 1 . . 1 1 36 36 ILE HA H 1 . 8.7 . . 0.5 . . . . . . . . . . . . . 19704 1 36 3JHNHA . 1 1 37 37 GLU H H 1 . . 1 1 37 37 GLU HA H 1 . 9.2 . . 0.5 . . . . . . . . . . . . . 19704 1 37 3JHNHA . 1 1 38 38 ARG H H 1 . . 1 1 38 38 ARG HA H 1 . 8.9 . . 0.5 . . . . . . . . . . . . . 19704 1 38 3JHNHA . 1 1 39 39 GLY H H 1 . . 1 1 39 39 GLY HA3 H 1 . 2.6 . . 1.0 . . . . . . . . . . . . . 19704 1 39 3JHNHA . 1 1 39 39 GLY H H 1 . . 1 1 39 39 GLY HA2 H 1 . 3.1 . . 1.0 . . . . . . . . . . . . . 19704 1 40 3JHNHA . 1 1 40 40 CYS H H 1 . . 1 1 40 40 CYS HA H 1 . 7.8 . . 0.5 . . . . . . . . . . . . . 19704 1 41 3JHNHA . 1 1 41 41 GLY H H 1 . . 1 1 41 41 GLY HA2 H 1 . 3.9 . . 1.0 . . . . . . . . . . . . . 19704 1 42 3JHNHA . 1 1 41 41 GLY H H 1 . . 1 1 41 41 GLY HA3 H 1 . 8.7 . . 1.0 . . . . . . . . . . . . . 19704 1 43 3JHNHA . 1 1 42 42 CYS H H 1 . . 1 1 42 42 CYS HA H 1 . 7.6 . . 0.5 . . . . . . . . . . . . . 19704 1 44 3JHNHA . 1 1 44 44 LYS H H 1 . . 1 1 44 44 LYS HA H 1 . 6.7 . . 0.5 . . . . . . . . . . . . . 19704 1 45 3JHNHA . 1 1 45 45 VAL H H 1 . . 1 1 45 45 VAL HA H 1 . 8.7 . . 0.5 . . . . . . . . . . . . . 19704 1 46 3JHNHA . 1 1 46 46 LYS H H 1 . . 1 1 46 46 LYS HA H 1 . 6.5 . . 0.5 . . . . . . . . . . . . . 19704 1 47 3JHNHA . 1 1 48 48 GLY H H 1 . . 1 1 48 48 GLY HA2 H 1 . 4.4 . . 1.0 . . . . . . . . . . . . . 19704 1 48 3JHNHA . 1 1 48 48 GLY H H 1 . . 1 1 48 48 GLY HA3 H 1 . 7.7 . . 1.0 . . . . . . . . . . . . . 19704 1 49 3JHNHA . 1 1 49 49 VAL H H 1 . . 1 1 49 49 VAL HA H 1 . 8.5 . . 0.5 . . . . . . . . . . . . . 19704 1 50 3JHNHA . 1 1 50 50 ASN H H 1 . . 1 1 50 50 ASN HA H 1 . 8.0 . . 0.5 . . . . . . . . . . . . . 19704 1 51 3JHNHA . 1 1 51 51 LEU H H 1 . . 1 1 51 51 LEU HA H 1 . 8.3 . . 0.5 . . . . . . . . . . . . . 19704 1 52 3JHNHA . 1 1 52 52 ASN H H 1 . . 1 1 52 52 ASN HA H 1 . 9.1 . . 0.5 . . . . . . . . . . . . . 19704 1 53 3JHNHA . 1 1 53 53 CYS H H 1 . . 1 1 53 53 CYS HA H 1 . 9.1 . . 0.5 . . . . . . . . . . . . . 19704 1 54 3JHNHA . 1 1 54 54 CYS H H 1 . . 1 1 54 54 CYS HA H 1 . 8.1 . . 0.5 . . . . . . . . . . . . . 19704 1 55 3JHNHA . 1 1 55 55 ARG H H 1 . . 1 1 55 55 ARG HA H 1 . 8.6 . . 0.5 . . . . . . . . . . . . . 19704 1 56 3JHNHA . 1 1 56 56 THR H H 1 . . 1 1 56 56 THR HA H 1 . 9.2 . . 0.5 . . . . . . . . . . . . . 19704 1 57 3JHNHA . 1 1 57 57 ASP H H 1 . . 1 1 57 57 ASP HA H 1 . 1.4 . . 0.5 . . . . . . . . . . . . . 19704 1 58 3JHNHA . 1 1 58 58 ARG H H 1 . . 1 1 58 58 ARG HA H 1 . 6.5 . . 0.5 . . . . . . . . . . . . . 19704 1 59 3JHNHA . 1 1 59 59 CYS H H 1 . . 1 1 59 59 CYS HA H 1 . 3.5 . . 0.5 . . . . . . . . . . . . . 19704 1 60 3JHNHA . 1 1 60 60 ASN H H 1 . . 1 1 60 60 ASN HA H 1 . 7.9 . . 0.5 . . . . . . . . . . . . . 19704 1 61 3JHNHA . 1 1 61 61 ASN H H 1 . . 1 1 61 61 ASN HA H 1 . 5.6 . . 0.5 . . . . . . . . . . . . . 19704 1 62 3JHAHB . 1 1 1 1 LEU HA H 1 . . 1 1 1 1 LEU HB3 H 1 . 11.6 . . 1 . . . . . . . . . . . . . 19704 1 63 3JHAHB . 1 1 1 1 LEU HA H 1 . . 1 1 1 1 LEU HB2 H 1 . 3.3 . . 1 . . . . . . . . . . . . . 19704 1 64 3JHAHB . 1 1 3 3 CYS HA H 1 . . 1 1 3 3 CYS HB2 H 1 . 12.3 . . 1 . . . . . . . . . . . . . 19704 1 65 3JHAHB . 1 1 3 3 CYS HA H 1 . . 1 1 3 3 CYS HB3 H 1 . 2.4 . . 1 . . . . . . . . . . . . . 19704 1 66 3JHAHB . 1 1 4 4 HIS HA H 1 . . 1 1 4 4 HIS HB2 H 1 . 12.3 . . 1 . . . . . . . . . . . . . 19704 1 67 3JHAHB . 1 1 4 4 HIS HA H 1 . . 1 1 4 4 HIS HB3 H 1 . 2.0 . . 1 . . . . . . . . . . . . . 19704 1 68 3JHAHB . 1 1 5 5 ASN HA H 1 . . 1 1 5 5 ASN HB3 H 1 . 3.9 . . 1 . . . . . . . . . . . . . 19704 1 69 3JHAHB . 1 1 5 5 ASN HA H 1 . . 1 1 5 5 ASN HB2 H 1 . 3.7 . . 1 . . . . . . . . . . . . . 19704 1 70 3JHAHB . 1 1 6 6 GLN HA H 1 . . 1 1 6 6 GLN HB3 H 1 . 2.5 . . 1 . . . . . . . . . . . . . 19704 1 71 3JHAHB . 1 1 6 6 GLN HA H 1 . . 1 1 6 6 GLN HB2 H 1 . 7.2 . . 1 . . . . . . . . . . . . . 19704 1 72 3JHAHB . 1 1 7 7 GLN HA H 1 . . 1 1 7 7 GLN HB2 H 1 . 8.6 . . 1 . . . . . . . . . . . . . 19704 1 73 3JHAHB . 1 1 7 7 GLN HA H 1 . . 1 1 7 7 GLN HB3 H 1 . 5.6 . . 1 . . . . . . . . . . . . . 19704 1 74 3JHAHB . 1 1 8 8 SER HA H 1 . . 1 1 8 8 SER HB2 H 1 . 10.0 . . 1 . . . . . . . . . . . . . 19704 1 75 3JHAHB . 1 1 8 8 SER HA H 1 . . 1 1 8 8 SER HB3 H 1 . 3.6 . . 1 . . . . . . . . . . . . . 19704 1 76 3JHAHB . 1 1 9 9 SER HA H 1 . . 1 1 9 9 SER HB3 H 1 . 3.9 . . 1 . . . . . . . . . . . . . 19704 1 77 3JHAHB . 1 1 9 9 SER HA H 1 . . 1 1 9 9 SER HB2 H 1 . 6.1 . . 1 . . . . . . . . . . . . . 19704 1 78 3JHAHB . 1 1 10 10 GLN HA H 1 . . 1 1 10 10 GLN HB2 H 1 . 13.3 . . 1 . . . . . . . . . . . . . 19704 1 79 3JHAHB . 1 1 10 10 GLN HA H 1 . . 1 1 10 10 GLN HB3 H 1 . 2.0 . . 1 . . . . . . . . . . . . . 19704 1 80 3JHBHG . 1 1 10 10 GLN HB2 H 1 . . 1 1 10 10 GLN HG2 H 1 . 8.6 . . 1 . . . . . . . . . . . . . 19704 1 81 3JHBHG . 1 1 10 10 GLN HB3 H 1 . . 1 1 10 10 GLN HG2 H 1 . 9.2 . . 1 . . . . . . . . . . . . . 19704 1 82 3JHAHB . 1 1 11 11 PRO HA H 1 . . 1 1 11 11 PRO HB3 H 1 . 7.4 . . 1 . . . . . . . . . . . . . 19704 1 83 3JHAHB . 1 1 11 11 PRO HA H 1 . . 1 1 11 11 PRO HB2 H 1 . 9.5 . . 1 . . . . . . . . . . . . . 19704 1 84 3JHBHG . 1 1 11 11 PRO HB3 H 1 . . 1 1 11 11 PRO HG2 H 1 . 3.7 . . 1 . . . . . . . . . . . . . 19704 1 85 3JHBHG . 1 1 11 11 PRO HB3 H 1 . . 1 1 11 11 PRO HG3 H 1 . 7.4 . . 1 . . . . . . . . . . . . . 19704 1 86 3JHBHG . 1 1 11 11 PRO HB2 H 1 . . 1 1 11 11 PRO HG2 H 1 . 6.6 . . 1 . . . . . . . . . . . . . 19704 1 87 3JHBHG . 1 1 11 11 PRO HB2 H 1 . . 1 1 11 11 PRO HG3 H 1 . 10.0 . . 1 . . . . . . . . . . . . . 19704 1 88 3JHDHG . 1 1 11 11 PRO HD2 H 1 . . 1 1 11 11 PRO HG2 H 1 . 6.5 . . 1 . . . . . . . . . . . . . 19704 1 89 3JHDHG . 1 1 11 11 PRO HD2 H 1 . . 1 1 11 11 PRO HG3 H 1 . 10.2 . . 1 . . . . . . . . . . . . . 19704 1 90 3JHDHG . 1 1 11 11 PRO HD3 H 1 . . 1 1 11 11 PRO HG2 H 1 . 3.1 . . 1 . . . . . . . . . . . . . 19704 1 91 3JHDHG . 1 1 11 11 PRO HD3 H 1 . . 1 1 11 11 PRO HG3 H 1 . 9.2 . . 1 . . . . . . . . . . . . . 19704 1 92 3JHAHB . 1 1 12 12 PRO HA H 1 . . 1 1 12 12 PRO HB3 H 1 . 7.5 . . 1 . . . . . . . . . . . . . 19704 1 93 3JHAHB . 1 1 12 12 PRO HA H 1 . . 1 1 12 12 PRO HB2 H 1 . 8.7 . . 1 . . . . . . . . . . . . . 19704 1 94 3JHDHG . 1 1 12 12 PRO HD2 H 1 . . 1 1 12 12 PRO HG2 H 1 . 7.3 . . 1 . . . . . . . . . . . . . 19704 1 95 3JHDHG . 1 1 12 12 PRO HD2 H 1 . . 1 1 12 12 PRO HG3 H 1 . 7.4 . . 1 . . . . . . . . . . . . . 19704 1 96 3JHDHG . 1 1 12 12 PRO HD3 H 1 . . 1 1 12 12 PRO HG2 H 1 . 6.3 . . 1 . . . . . . . . . . . . . 19704 1 97 3JHDHG . 1 1 12 12 PRO HD3 H 1 . . 1 1 12 12 PRO HG3 H 1 . 8.0 . . 1 . . . . . . . . . . . . . 19704 1 98 3JHAHB . 1 1 13 13 THR HA H 1 . . 1 1 13 13 THR HB H 1 . 1.9 . . 1 . . . . . . . . . . . . . 19704 1 99 3JHAHB . 1 1 14 14 THR HA H 1 . . 1 1 14 14 THR HB H 1 . 3.4 . . 1 . . . . . . . . . . . . . 19704 1 100 3JHAHB . 1 1 15 15 LYS HA H 1 . . 1 1 15 15 LYS HB2 H 1 . 7.0 . . 1 . . . . . . . . . . . . . 19704 1 101 3JHAHB . 1 1 15 15 LYS HA H 1 . . 1 1 15 15 LYS HB3 H 1 . 4.6 . . 1 . . . . . . . . . . . . . 19704 1 102 3JHDHE . 1 1 15 15 LYS HD2 H 1 . . 1 1 15 15 LYS HE2 H 1 . 12.6 . . 1 . . . . . . . . . . . . . 19704 1 103 3JHDHE . 1 1 15 15 LYS HD2 H 1 . . 1 1 15 15 LYS HE3 H 1 . 4.9 . . 1 . . . . . . . . . . . . . 19704 1 104 3JHDHE . 1 1 15 15 LYS HD3 H 1 . . 1 1 15 15 LYS HE2 H 1 . 5.4 . . 1 . . . . . . . . . . . . . 19704 1 105 3JHDHE . 1 1 15 15 LYS HD3 H 1 . . 1 1 15 15 LYS HE3 H 1 . 10.3 . . 1 . . . . . . . . . . . . . 19704 1 106 3JHAHB . 1 1 16 16 THR HA H 1 . . 1 1 16 16 THR HB H 1 . 8.6 . . 1 . . . . . . . . . . . . . 19704 1 107 3JHAHB . 1 1 17 17 CYS HA H 1 . . 1 1 17 17 CYS HB2 H 1 . 12.4 . . 1 . . . . . . . . . . . . . 19704 1 108 3JHAHB . 1 1 17 17 CYS HA H 1 . . 1 1 17 17 CYS HB3 H 1 . 3.2 . . 1 . . . . . . . . . . . . . 19704 1 109 3JHAHB . 1 1 18 18 SER HA H 1 . . 1 1 18 18 SER HB2 H 1 . 6.8 . . 1 . . . . . . . . . . . . . 19704 1 110 3JHAHB . 1 1 18 18 SER HA H 1 . . 1 1 18 18 SER HB3 H 1 . 5.9 . . 1 . . . . . . . . . . . . . 19704 1 111 3JHAHB . 1 1 20 20 GLU HA H 1 . . 1 1 20 20 GLU HB2 H 1 . 11.5 . . 1 . . . . . . . . . . . . . 19704 1 112 3JHAHB . 1 1 20 20 GLU HA H 1 . . 1 1 20 20 GLU HB3 H 1 . 4.8 . . 1 . . . . . . . . . . . . . 19704 1 113 3JHBHG . 1 1 20 20 GLU HB2 H 1 . . 1 1 20 20 GLU HG2 H 1 . 7.9 . . 1 . . . . . . . . . . . . . 19704 1 114 3JHBHG . 1 1 20 20 GLU HB3 H 1 . . 1 1 20 20 GLU HG2 H 1 . 3.0 . . 1 . . . . . . . . . . . . . 19704 1 115 3JHBHG . 1 1 20 20 GLU HB2 H 1 . . 1 1 20 20 GLU HG3 H 1 . 3.0 . . 1 . . . . . . . . . . . . . 19704 1 116 3JHBHG . 1 1 20 20 GLU HB3 H 1 . . 1 1 20 20 GLU HG3 H 1 . 10.3 . . 1 . . . . . . . . . . . . . 19704 1 117 3JHAHB . 1 1 22 22 ASN HA H 1 . . 1 1 22 22 ASN HB2 H 1 . 11.0 . . 1 . . . . . . . . . . . . . 19704 1 118 3JHAHB . 1 1 22 22 ASN HA H 1 . . 1 1 22 22 ASN HB3 H 1 . 2.1 . . 1 . . . . . . . . . . . . . 19704 1 119 3JHAHB . 1 1 23 23 CYS HA H 1 . . 1 1 23 23 CYS HB2 H 1 . 12.7 . . 1 . . . . . . . . . . . . . 19704 1 120 3JHAHB . 1 1 23 23 CYS HA H 1 . . 1 1 23 23 CYS HB3 H 1 . 3.5 . . 1 . . . . . . . . . . . . . 19704 1 121 3JHAHB . 1 1 24 24 TYR HA H 1 . . 1 1 24 24 TYR HB3 H 1 . 2.9 . . 1 . . . . . . . . . . . . . 19704 1 122 3JHAHB . 1 1 24 24 TYR HA H 1 . . 1 1 24 24 TYR HB2 H 1 . 4.6 . . 1 . . . . . . . . . . . . . 19704 1 123 3JHAHB . 1 1 25 25 LYS HA H 1 . . 1 1 25 25 LYS HB2 H 1 . 4.2 . . 1 . . . . . . . . . . . . . 19704 1 124 3JHAHB . 1 1 25 25 LYS HA H 1 . . 1 1 25 25 LYS HB3 H 1 . 11.5 . . 1 . . . . . . . . . . . . . 19704 1 125 3JHAHB . 1 1 26 26 LYS HA H 1 . . 1 1 26 26 LYS HB2 H 1 . 8.6 . . 1 . . . . . . . . . . . . . 19704 1 126 3JHAHB . 1 1 26 26 LYS HA H 1 . . 1 1 26 26 LYS HB3 H 1 . 5.6 . . 1 . . . . . . . . . . . . . 19704 1 127 3JHAHB . 1 1 27 27 TRP HA H 1 . . 1 1 27 27 TRP HB2 H 1 . 3.5 . . 1 . . . . . . . . . . . . . 19704 1 128 3JHAHB . 1 1 27 27 TRP HA H 1 . . 1 1 27 27 TRP HB3 H 1 . 3.7 . . 1 . . . . . . . . . . . . . 19704 1 129 3JHAHB . 1 1 28 28 TRP HA H 1 . . 1 1 28 28 TRP HB2 H 1 . 3.6 . . 1 . . . . . . . . . . . . . 19704 1 130 3JHAHB . 1 1 28 28 TRP HA H 1 . . 1 1 28 28 TRP HB3 H 1 . 3.6 . . 1 . . . . . . . . . . . . . 19704 1 131 3JHAHB . 1 1 29 29 SER HA H 1 . . 1 1 29 29 SER HB2 H 1 . 7.2 . . 1 . . . . . . . . . . . . . 19704 1 132 3JHAHB . 1 1 29 29 SER HA H 1 . . 1 1 29 29 SER HB3 H 1 . 4.9 . . 1 . . . . . . . . . . . . . 19704 1 133 3JHAHB . 1 1 30 30 ASP HA H 1 . . 1 1 30 30 ASP HB2 H 1 . 3.7 . . 1 . . . . . . . . . . . . . 19704 1 134 3JHAHB . 1 1 30 30 ASP HA H 1 . . 1 1 30 30 ASP HB3 H 1 . 5.5 . . 1 . . . . . . . . . . . . . 19704 1 135 3JHAHB . 1 1 31 31 HIS HA H 1 . . 1 1 31 31 HIS HB2 H 1 . 7.6 . . 1 . . . . . . . . . . . . . 19704 1 136 3JHAHB . 1 1 31 31 HIS HA H 1 . . 1 1 31 31 HIS HB3 H 1 . 5.2 . . 1 . . . . . . . . . . . . . 19704 1 137 3JHAHB . 1 1 32 32 ARG HA H 1 . . 1 1 32 32 ARG HB2 H 1 . 10.4 . . 1 . . . . . . . . . . . . . 19704 1 138 3JHAHB . 1 1 32 32 ARG HA H 1 . . 1 1 32 32 ARG HB3 H 1 . 4.8 . . 1 . . . . . . . . . . . . . 19704 1 139 3JHDHG . 1 1 32 32 ARG HD2 H 1 . . 1 1 32 32 ARG HG2 H 1 . 6.8 . . 1 . . . . . . . . . . . . . 19704 1 140 3JHDHG . 1 1 32 32 ARG HD2 H 1 . . 1 1 32 32 ARG HG3 H 1 . 5.3 . . 1 . . . . . . . . . . . . . 19704 1 141 3JHDHG . 1 1 32 32 ARG HD3 H 1 . . 1 1 32 32 ARG HG2 H 1 . 5.8 . . 1 . . . . . . . . . . . . . 19704 1 142 3JHDHG . 1 1 32 32 ARG HD3 H 1 . . 1 1 32 32 ARG HG3 H 1 . 8.7 . . 1 . . . . . . . . . . . . . 19704 1 143 3JHAHB . 1 1 34 34 THR HA H 1 . . 1 1 34 34 THR HB H 1 . 9.2 . . 1 . . . . . . . . . . . . . 19704 1 144 3JHAHB . 1 1 35 35 ILE HA H 1 . . 1 1 35 35 ILE HB H 1 . 10.8 . . 1 . . . . . . . . . . . . . 19704 1 145 3JHBHG . 1 1 35 35 ILE HB H 1 . . 1 1 35 35 ILE HG13 H 1 . 3.5 . . 1 . . . . . . . . . . . . . 19704 1 146 3JHBHG . 1 1 35 35 ILE HB H 1 . . 1 1 35 35 ILE HG12 H 1 . 6.7 . . 1 . . . . . . . . . . . . . 19704 1 147 3JHAHB . 1 1 36 36 ILE HA H 1 . . 1 1 36 36 ILE HB H 1 . 11.3 . . 1 . . . . . . . . . . . . . 19704 1 148 3JHAHB . 1 1 37 37 GLU HA H 1 . . 1 1 37 37 GLU HB2 H 1 . 7.2 . . 1 . . . . . . . . . . . . . 19704 1 149 3JHAHB . 1 1 37 37 GLU HA H 1 . . 1 1 37 37 GLU HB3 H 1 . 7.1 . . 1 . . . . . . . . . . . . . 19704 1 150 3JHAHB . 1 1 38 38 ARG HA H 1 . . 1 1 38 38 ARG HB2 H 1 . 12.4 . . 1 . . . . . . . . . . . . . 19704 1 151 3JHAHB . 1 1 38 38 ARG HA H 1 . . 1 1 38 38 ARG HB3 H 1 . 2.6 . . 1 . . . . . . . . . . . . . 19704 1 152 3JHGHB . 1 1 38 38 ARG HG2 H 1 . . 1 1 38 38 ARG HB2 H 1 . 13.3 . . 1 . . . . . . . . . . . . . 19704 1 153 3JHGHB . 1 1 38 38 ARG HG3 H 1 . . 1 1 38 38 ARG HB2 H 1 . 3.0 . . 1 . . . . . . . . . . . . . 19704 1 154 3JHAHB . 1 1 40 40 CYS HA H 1 . . 1 1 40 40 CYS HB2 H 1 . 12.4 . . 1 . . . . . . . . . . . . . 19704 1 155 3JHAHB . 1 1 40 40 CYS HA H 1 . . 1 1 40 40 CYS HB3 H 1 . 2.6 . . 1 . . . . . . . . . . . . . 19704 1 156 3JHAHB . 1 1 42 42 CYS HA H 1 . . 1 1 42 42 CYS HB3 H 1 . 11.7 . . 1 . . . . . . . . . . . . . 19704 1 157 3JHAHB . 1 1 42 42 CYS HA H 1 . . 1 1 42 42 CYS HB2 H 1 . 2.4 . . 1 . . . . . . . . . . . . . 19704 1 158 3JHAHB . 1 1 43 43 PRO HA H 1 . . 1 1 43 43 PRO HB2 H 1 . 2.6 . . 1 . . . . . . . . . . . . . 19704 1 159 3JHAHB . 1 1 43 43 PRO HA H 1 . . 1 1 43 43 PRO HB3 H 1 . 9.2 . . 1 . . . . . . . . . . . . . 19704 1 160 3JHBHG . 1 1 43 43 PRO HB2 H 1 . . 1 1 43 43 PRO HG2 H 1 . 7.3 . . 1 . . . . . . . . . . . . . 19704 1 161 3JHBHG . 1 1 43 43 PRO HB2 H 1 . . 1 1 43 43 PRO HG3 H 1 . 3.2 . . 1 . . . . . . . . . . . . . 19704 1 162 3JHBHG . 1 1 43 43 PRO HB3 H 1 . . 1 1 43 43 PRO HG2 H 1 . 10.9 . . 1 . . . . . . . . . . . . . 19704 1 163 3JHBHG . 1 1 43 43 PRO HB3 H 1 . . 1 1 43 43 PRO HG3 H 1 . 7.1 . . 1 . . . . . . . . . . . . . 19704 1 164 3JHDHG . 1 1 43 43 PRO HD3 H 1 . . 1 1 43 43 PRO HG2 H 1 . 9.3 . . 1 . . . . . . . . . . . . . 19704 1 165 3JHDHG . 1 1 43 43 PRO HD3 H 1 . . 1 1 43 43 PRO HG3 H 1 . 6.8 . . 1 . . . . . . . . . . . . . 19704 1 166 3JHDHG . 1 1 43 43 PRO HD2 H 1 . . 1 1 43 43 PRO HG2 H 1 . 8.8 . . 1 . . . . . . . . . . . . . 19704 1 167 3JHDHG . 1 1 43 43 PRO HD2 H 1 . . 1 1 43 43 PRO HG3 H 1 . 2.9 . . 1 . . . . . . . . . . . . . 19704 1 168 3JHAHB . 1 1 44 44 LYS HA H 1 . . 1 1 44 44 LYS HB2 H 1 . 6.5 . . 1 . . . . . . . . . . . . . 19704 1 169 3JHAHB . 1 1 44 44 LYS HA H 1 . . 1 1 44 44 LYS HB3 H 1 . 9.2 . . 1 . . . . . . . . . . . . . 19704 1 170 3JHAHB . 1 1 45 45 VAL HA H 1 . . 1 1 45 45 VAL HB H 1 . 3.9 . . 1 . . . . . . . . . . . . . 19704 1 171 3JHAHB . 1 1 46 46 LYS HA H 1 . . 1 1 46 46 LYS HB2 H 1 . 9.7 . . 1 . . . . . . . . . . . . . 19704 1 172 3JHAHB . 1 1 46 46 LYS HA H 1 . . 1 1 46 46 LYS HB3 H 1 . 3.4 . . 1 . . . . . . . . . . . . . 19704 1 173 3JHBHG . 1 1 46 46 LYS HB3 H 1 . . 1 1 46 46 LYS HG2 H 1 . 5.2 . . 1 . . . . . . . . . . . . . 19704 1 174 3JHBHG . 1 1 46 46 LYS HB3 H 1 . . 1 1 46 46 LYS HG3 H 1 . 11.6 . . 1 . . . . . . . . . . . . . 19704 1 175 3JHAHB . 1 1 47 47 PRO HA H 1 . . 1 1 47 47 PRO HB3 H 1 . 7.6 . . 1 . . . . . . . . . . . . . 19704 1 176 3JHAHB . 1 1 47 47 PRO HA H 1 . . 1 1 47 47 PRO HB2 H 1 . 9.3 . . 1 . . . . . . . . . . . . . 19704 1 177 3JHBHG . 1 1 47 47 PRO HB3 H 1 . . 1 1 47 47 PRO HG3 H 1 . 4.5 . . 1 . . . . . . . . . . . . . 19704 1 178 3JHBHG . 1 1 47 47 PRO HB3 H 1 . . 1 1 47 47 PRO HG2 H 1 . 3.2 . . 1 . . . . . . . . . . . . . 19704 1 179 3JHBHG . 1 1 47 47 PRO HB2 H 1 . . 1 1 47 47 PRO HG3 H 1 . 12.0 . . 1 . . . . . . . . . . . . . 19704 1 180 3JHBHG . 1 1 47 47 PRO HB2 H 1 . . 1 1 47 47 PRO HG2 H 1 . 7.7 . . 1 . . . . . . . . . . . . . 19704 1 181 3JHDHG . 1 1 47 47 PRO HD2 H 1 . . 1 1 47 47 PRO HG3 H 1 . 10.2 . . 1 . . . . . . . . . . . . . 19704 1 182 3JHDHG . 1 1 47 47 PRO HD2 H 1 . . 1 1 47 47 PRO HG2 H 1 . 6.0 . . 1 . . . . . . . . . . . . . 19704 1 183 3JHDHG . 1 1 47 47 PRO HD3 H 1 . . 1 1 47 47 PRO HG3 H 1 . 8.2 . . 1 . . . . . . . . . . . . . 19704 1 184 3JHDHG . 1 1 47 47 PRO HD3 H 1 . . 1 1 47 47 PRO HG2 H 1 . 3.4 . . 1 . . . . . . . . . . . . . 19704 1 185 3JHAHB . 1 1 49 49 VAL HA H 1 . . 1 1 49 49 VAL HB H 1 . 10.6 . . 1 . . . . . . . . . . . . . 19704 1 186 3JHAHB . 1 1 50 50 ASN HA H 1 . . 1 1 50 50 ASN HB2 H 1 . 12.3 . . 1 . . . . . . . . . . . . . 19704 1 187 3JHAHB . 1 1 50 50 ASN HA H 1 . . 1 1 50 50 ASN HB3 H 1 . 3.5 . . 1 . . . . . . . . . . . . . 19704 1 188 3JHAHB . 1 1 51 51 LEU HA H 1 . . 1 1 51 51 LEU HB2 H 1 . 4.8 . . 1 . . . . . . . . . . . . . 19704 1 189 3JHAHB . 1 1 51 51 LEU HA H 1 . . 1 1 51 51 LEU HB3 H 1 . 12.1 . . 1 . . . . . . . . . . . . . 19704 1 190 3JHBHG . 1 1 51 51 LEU HB2 H 1 . . 1 1 51 51 LEU HG H 1 . 11.2 . . 1 . . . . . . . . . . . . . 19704 1 191 3JHAHB . 1 1 52 52 ASN HA H 1 . . 1 1 52 52 ASN HB2 H 1 . 7.1 . . 1 . . . . . . . . . . . . . 19704 1 192 3JHAHB . 1 1 52 52 ASN HA H 1 . . 1 1 52 52 ASN HB3 H 1 . 8.0 . . 1 . . . . . . . . . . . . . 19704 1 193 3JHAHB . 1 1 53 53 CYS HA H 1 . . 1 1 53 53 CYS HB2 H 1 . 13.3 . . 1 . . . . . . . . . . . . . 19704 1 194 3JHAHB . 1 1 53 53 CYS HA H 1 . . 1 1 53 53 CYS HB3 H 1 . 2.6 . . 1 . . . . . . . . . . . . . 19704 1 195 3JHAHB . 1 1 54 54 CYS HA H 1 . . 1 1 54 54 CYS HB2 H 1 . 1.9 . . 1 . . . . . . . . . . . . . 19704 1 196 3JHAHB . 1 1 54 54 CYS HA H 1 . . 1 1 54 54 CYS HB3 H 1 . 4.3 . . 1 . . . . . . . . . . . . . 19704 1 197 3JHAHB . 1 1 55 55 ARG HA H 1 . . 1 1 55 55 ARG HB2 H 1 . 9.8 . . 1 . . . . . . . . . . . . . 19704 1 198 3JHAHB . 1 1 55 55 ARG HA H 1 . . 1 1 55 55 ARG HB3 H 1 . 3.4 . . 1 . . . . . . . . . . . . . 19704 1 199 3JHBHG . 1 1 55 55 ARG HB2 H 1 . . 1 1 55 55 ARG HG3 H 1 . 3.0 . . 1 . . . . . . . . . . . . . 19704 1 200 3JHBHG . 1 1 55 55 ARG HB3 H 1 . . 1 1 55 55 ARG HG3 H 1 . 12.0 . . 1 . . . . . . . . . . . . . 19704 1 201 3JHBHG . 1 1 55 55 ARG HB2 H 1 . . 1 1 55 55 ARG HG2 H 1 . 8.5 . . 1 . . . . . . . . . . . . . 19704 1 202 3JHBHG . 1 1 55 55 ARG HB3 H 1 . . 1 1 55 55 ARG HG2 H 1 . 3.5 . . 1 . . . . . . . . . . . . . 19704 1 203 3JHAHB . 1 1 56 56 THR HA H 1 . . 1 1 56 56 THR HB H 1 . 2.7 . . 1 . . . . . . . . . . . . . 19704 1 204 3JHAHB . 1 1 57 57 ASP HA H 1 . . 1 1 57 57 ASP HB2 H 1 . 11.4 . . 1 . . . . . . . . . . . . . 19704 1 205 3JHAHB . 1 1 57 57 ASP HA H 1 . . 1 1 57 57 ASP HB3 H 1 . 3.1 . . 1 . . . . . . . . . . . . . 19704 1 206 3JHAHB . 1 1 58 58 ARG HA H 1 . . 1 1 58 58 ARG HB3 H 1 . 2.8 . . 1 . . . . . . . . . . . . . 19704 1 207 3JHAHB . 1 1 58 58 ARG HA H 1 . . 1 1 58 58 ARG HB2 H 1 . 12.3 . . 1 . . . . . . . . . . . . . 19704 1 208 3JHBHG . 1 1 58 58 ARG HB3 H 1 . . 1 1 58 58 ARG HG3 H 1 . 11.3 . . 1 . . . . . . . . . . . . . 19704 1 209 3JHBHG . 1 1 58 58 ARG HB3 H 1 . . 1 1 58 58 ARG HG2 H 1 . 3.0 . . 1 . . . . . . . . . . . . . 19704 1 210 3JHBHG . 1 1 58 58 ARG HB2 H 1 . . 1 1 58 58 ARG HG3 H 1 . 3.0 . . 1 . . . . . . . . . . . . . 19704 1 211 3JHBHG . 1 1 58 58 ARG HB2 H 1 . . 1 1 58 58 ARG HG2 H 1 . 10.0 . . 1 . . . . . . . . . . . . . 19704 1 212 3JHDHG . 1 1 58 58 ARG HD2 H 1 . . 1 1 58 58 ARG HG3 H 1 . 9.3 . . 1 . . . . . . . . . . . . . 19704 1 213 3JHDHG . 1 1 58 58 ARG HD2 H 1 . . 1 1 58 58 ARG HG2 H 1 . 7.0 . . 1 . . . . . . . . . . . . . 19704 1 214 3JHDHG . 1 1 58 58 ARG HD3 H 1 . . 1 1 58 58 ARG HG3 H 1 . 8.0 . . 1 . . . . . . . . . . . . . 19704 1 215 3JHDHG . 1 1 58 58 ARG HD3 H 1 . . 1 1 58 58 ARG HG2 H 1 . 4.2 . . 1 . . . . . . . . . . . . . 19704 1 216 3JHAHB . 1 1 59 59 CYS HA H 1 . . 1 1 59 59 CYS HB3 H 1 . 3.8 . . 1 . . . . . . . . . . . . . 19704 1 217 3JHAHB . 1 1 59 59 CYS HA H 1 . . 1 1 59 59 CYS HB2 H 1 . 2.3 . . 1 . . . . . . . . . . . . . 19704 1 218 3JHAHB . 1 1 60 60 ASN HA H 1 . . 1 1 60 60 ASN HB3 H 1 . 3.6 . . 1 . . . . . . . . . . . . . 19704 1 219 3JHAHB . 1 1 60 60 ASN HA H 1 . . 1 1 60 60 ASN HB2 H 1 . 3.2 . . 1 . . . . . . . . . . . . . 19704 1 220 3JHAHB . 1 1 61 61 ASN HA H 1 . . 1 1 61 61 ASN HB2 H 1 . 5.5 . . 1 . . . . . . . . . . . . . 19704 1 221 3JHAHB . 1 1 61 61 ASN HA H 1 . . 1 1 61 61 ASN HB3 H 1 . 7.6 . . 1 . . . . . . . . . . . . . 19704 1 222 3JNC . 1 1 2 2 GLU N N 15 . . 1 1 57 57 ASP CG C 13 . -0.33 . . 0.09 . . . . . . . . . . . . . 19704 1 223 3JNC . 1 1 3 3 CYS N N 15 . . 1 1 15 15 LYS C C 13 . -0.59 . . 0.05 . . . . . . . . . . . . . 19704 1 224 3JNC . 1 1 8 8 SER N N 15 . . 1 1 36 36 ILE C C 13 . -0.39 . . 0.08 . . . . . . . . . . . . . 19704 1 225 3JNC . 1 1 10 10 GLN N N 15 . . 1 1 7 7 GLN C C 13 . -0.20 . . 0.13 . . . . . . . . . . . . . 19704 1 226 3JNC . 1 1 15 15 LYS N N 15 . . 1 1 3 3 CYS C C 13 . -0.65 . . 0.05 . . . . . . . . . . . . . 19704 1 227 3JNC . 1 1 21 21 THR N N 15 . . 1 1 20 20 GLU CD C 13 . -0.35 . . 0.08 . . . . . . . . . . . . . 19704 1 228 3JNC . 1 1 23 23 CYS N N 15 . . 1 1 54 54 CYS C C 13 . -0.82 . . 0.05 . . . . . . . . . . . . . 19704 1 229 3JNC . 1 1 24 24 TYR N N 15 . . 1 1 39 39 GLY C C 13 . -0.59 . . 0.05 . . . . . . . . . . . . . 19704 1 230 3JNC . 1 1 25 25 LYS N N 15 . . 1 1 52 52 ASN C C 13 . -0.58 . . 0.05 . . . . . . . . . . . . . 19704 1 231 3JNC . 1 1 26 26 LYS N N 15 . . 1 1 37 37 GLU C C 13 . -0.74 . . 0.05 . . . . . . . . . . . . . 19704 1 232 3JNC . 1 1 27 27 TRP N N 15 . . 1 1 50 50 ASN C C 13 . -0.40 . . 0.07 . . . . . . . . . . . . . 19704 1 233 3JNC . 1 1 28 28 TRP N N 15 . . 1 1 35 35 ILE C C 13 . -0.34 . . 0.08 . . . . . . . . . . . . . 19704 1 234 3JNC . 1 1 30 30 ASP N N 15 . . 1 1 33 33 GLY C C 13 . -0.41 . . 0.07 . . . . . . . . . . . . . 19704 1 235 3JNC . 1 1 33 33 GLY N N 15 . . 1 1 30 30 ASP C C 13 . -0.18 . . 0.13 . . . . . . . . . . . . . 19704 1 236 3JNC . 1 1 35 35 ILE N N 15 . . 1 1 28 28 TRP C C 13 . -0.67 . . 0.05 . . . . . . . . . . . . . 19704 1 237 3JNC . 1 1 37 37 GLU N N 15 . . 1 1 26 26 LYS C C 13 . -0.83 . . 0.05 . . . . . . . . . . . . . 19704 1 238 3JNC . 1 1 39 39 GLY N N 15 . . 1 1 24 24 TYR C C 13 . -0.19 . . 0.13 . . . . . . . . . . . . . 19704 1 239 3JNC . 1 1 41 41 GLY N N 15 . . 1 1 22 22 ASN C C 13 . -0.48 . . 0.06 . . . . . . . . . . . . . 19704 1 240 3JNC . 1 1 50 50 ASN N N 15 . . 1 1 27 27 TRP C C 13 . -0.58 . . 0.05 . . . . . . . . . . . . . 19704 1 241 3JNC . 1 1 52 52 ASN N N 15 . . 1 1 25 25 LYS C C 13 . -0.63 . . 0.05 . . . . . . . . . . . . . 19704 1 242 3JNC . 1 1 54 54 CYS N N 15 . . 1 1 23 23 CYS C C 13 . -0.51 . . 0.06 . . . . . . . . . . . . . 19704 1 243 3JNC . 1 1 59 59 CYS N N 15 . . 1 1 56 56 THR C C 13 . -0.21 . . 0.13 . . . . . . . . . . . . . 19704 1 stop_ save_ save_Theoretical_coupling_constant_list_1 _Theoretical_coupling_constant_list.Sf_category theoretical_coupling_constants _Theoretical_coupling_constant_list.Sf_framecode Theoretical_coupling_constant_list_1 _Theoretical_coupling_constant_list.Entry_ID 19704 _Theoretical_coupling_constant_list.ID 1 _Theoretical_coupling_constant_list.Sample_condition_list_ID 1 _Theoretical_coupling_constant_list.Sample_condition_list_label $sample_conditions_1 _Theoretical_coupling_constant_list.Spectrometer_frequency_1H . _Theoretical_coupling_constant_list.Details 'calculated from ten 200 ps long MD trajectories using the AMBER ff99SBnmr1ILDN force field' _Theoretical_coupling_constant_list.Text_data_format . _Theoretical_coupling_constant_list.Text_data ; # 3J calculated from ten 200 ps long MD trajectories using the AMBER ff99SBnmr1ILDN force field # Following parameters were used for the parameterization of Karplus equations: # 3JHNHA Habeck M, Rieping W, Nilges M, Bayesian estimation of Karplus parameters and torsion angles from three-bond scalar couplings constants. J Magn Reson. 2005; 177(1): 160-16 # 3JHAHB Schmidt JM, Asymmetric Karplus curves for the protein side-chain 3J couplings. J Biomol NMR. 2007; 37(4): 287-301 # 3JHBHG, 3JHGHD, 3JHDHE De Marco AC, Llinas M, Wuthrich K, 1H-15N spin-spin couplings in alumichrome. Biopolymers 1978; 17(11): 2727-2742 # For 3J15N-H***O=13C' across hydrogen bond Stephan's Grzesiek (JACS 2007) 3J15N-H***O=13C' parametrization was used. ; loop_ _Theoretical_coupling_constant.ID _Theoretical_coupling_constant.Code _Theoretical_coupling_constant.Assembly_atom_ID_1 _Theoretical_coupling_constant.Entity_assembly_ID_1 _Theoretical_coupling_constant.Entity_ID_1 _Theoretical_coupling_constant.Comp_index_ID_1 _Theoretical_coupling_constant.Seq_ID_1 _Theoretical_coupling_constant.Comp_ID_1 _Theoretical_coupling_constant.Atom_ID_1 _Theoretical_coupling_constant.Atom_type_1 _Theoretical_coupling_constant.Atom_isotope_number_1 _Theoretical_coupling_constant.Ambiguity_code_1 _Theoretical_coupling_constant.Assembly_atom_ID_2 _Theoretical_coupling_constant.Entity_assembly_ID_2 _Theoretical_coupling_constant.Entity_ID_2 _Theoretical_coupling_constant.Comp_index_ID_2 _Theoretical_coupling_constant.Seq_ID_2 _Theoretical_coupling_constant.Comp_ID_2 _Theoretical_coupling_constant.Atom_ID_2 _Theoretical_coupling_constant.Atom_type_2 _Theoretical_coupling_constant.Atom_isotope_number_2 _Theoretical_coupling_constant.Ambiguity_code_2 _Theoretical_coupling_constant.Val _Theoretical_coupling_constant.Val_min _Theoretical_coupling_constant.Val_max _Theoretical_coupling_constant.Val_err _Theoretical_coupling_constant.Resonance_ID_1 _Theoretical_coupling_constant.Resonance_ID_2 _Theoretical_coupling_constant.Auth_entity_assembly_ID_1 _Theoretical_coupling_constant.Auth_seq_ID_1 _Theoretical_coupling_constant.Auth_comp_ID_1 _Theoretical_coupling_constant.Auth_atom_ID_1 _Theoretical_coupling_constant.Auth_entity_assembly_ID_2 _Theoretical_coupling_constant.Auth_seq_ID_2 _Theoretical_coupling_constant.Auth_comp_ID_2 _Theoretical_coupling_constant.Auth_atom_ID_2 _Theoretical_coupling_constant.Details _Theoretical_coupling_constant.Entry_ID _Theoretical_coupling_constant.Theoretical_coupling_constant_list_ID 1 3JHNHA . 1 1 2 2 GLU H H 1 . . 1 1 2 2 GLU HA H 1 . 8.8 . . . . . . . . . . . . . . 19704 1 2 3JHNHA . 1 1 3 3 CYS H H 1 . . 1 1 3 3 CYS HA H 1 . 9.6 . . . . . . . . . . . . . . 19704 1 3 3JHNHA . 1 1 4 4 HIS H H 1 . . 1 1 4 4 HIS HA H 1 . 5.7 . . . . . . . . . . . . . . 19704 1 4 3JHNHA . 1 1 5 5 ASN H H 1 . . 1 1 5 5 ASN HA H 1 . 9.6 . . . . . . . . . . . . . . 19704 1 5 3JHNHA . 1 1 6 6 GLN H H 1 . . 1 1 6 6 GLN HA H 1 . 5.8 . . . . . . . . . . . . . . 19704 1 6 3JHNHA . 1 1 7 7 GLN H H 1 . . 1 1 7 7 GLN HA H 1 . 7.5 . . . . . . . . . . . . . . 19704 1 7 3JHNHA . 1 1 8 8 SER H H 1 . . 1 1 8 8 SER HA H 1 . 3.3 . . . . . . . . . . . . . . 19704 1 8 3JHNHA . 1 1 9 9 SER H H 1 . . 1 1 9 9 SER HA H 1 . 8.7 . . . . . . . . . . . . . . 19704 1 9 3JHNHA . 1 1 10 10 GLN H H 1 . . 1 1 10 10 GLN HA H 1 . 7.8 . . . . . . . . . . . . . . 19704 1 10 3JHNHA . 1 1 13 13 THR H H 1 . . 1 1 13 13 THR HA H 1 . 9.1 . . . . . . . . . . . . . . 19704 1 11 3JHNHA . 1 1 14 14 THR H H 1 . . 1 1 14 14 THR HA H 1 . 9.4 . . . . . . . . . . . . . . 19704 1 12 3JHNHA . 1 1 15 15 LYS H H 1 . . 1 1 15 15 LYS HA H 1 . 9.4 . . . . . . . . . . . . . . 19704 1 13 3JHNHA . 1 1 16 16 THR H H 1 . . 1 1 16 16 THR HA H 1 . 7.9 . . . . . . . . . . . . . . 19704 1 14 3JHNHA . 1 1 17 17 CYS H H 1 . . 1 1 17 17 CYS HA H 1 . 9.0 . . . . . . . . . . . . . . 19704 1 15 3JHNHA . 1 1 18 18 SER H H 1 . . 1 1 18 18 SER HA H 1 . 6.2 . . . . . . . . . . . . . . 19704 1 16 3JHNHA . 1 1 19 19 GLY H H 1 . . 1 1 19 19 GLY HA2 H 1 . 6.9 . . . . . . . . . . . . . . 19704 1 17 3JHNHA . 1 1 19 19 GLY H H 1 . . 1 1 19 19 GLY HA3 H 1 . 5.2 . . . . . . . . . . . . . . 19704 1 18 3JHNHA . 1 1 20 20 GLU H H 1 . . 1 1 20 20 GLU HA H 1 . 8.0 . . . . . . . . . . . . . . 19704 1 19 3JHNHA . 1 1 21 21 THR H H 1 . . 1 1 21 21 THR HA H 1 . 9.2 . . . . . . . . . . . . . . 19704 1 20 3JHNHA . 1 1 22 22 ASN H H 1 . . 1 1 22 22 ASN HA H 1 . 9.5 . . . . . . . . . . . . . . 19704 1 21 3JHNHA . 1 1 23 23 CYS H H 1 . . 1 1 23 23 CYS HA H 1 . 9.7 . . . . . . . . . . . . . . 19704 1 22 3JHNHA . 1 1 24 24 TYR H H 1 . . 1 1 24 24 TYR HA H 1 . 9.6 . . . . . . . . . . . . . . 19704 1 23 3JHNHA . 1 1 25 25 LYS H H 1 . . 1 1 25 25 LYS HA H 1 . 9.5 . . . . . . . . . . . . . . 19704 1 24 3JHNHA . 1 1 26 26 LYS H H 1 . . 1 1 26 26 LYS HA H 1 . 9.8 . . . . . . . . . . . . . . 19704 1 25 3JHNHA . 1 1 27 27 TRP H H 1 . . 1 1 27 27 TRP HA H 1 . 8.7 . . . . . . . . . . . . . . 19704 1 26 3JHNHA . 1 1 28 28 TRP H H 1 . . 1 1 28 28 TRP HA H 1 . 8.3 . . . . . . . . . . . . . . 19704 1 27 3JHNHA . 1 1 29 29 SER H H 1 . . 1 1 29 29 SER HA H 1 . 7.7 . . . . . . . . . . . . . . 19704 1 28 3JHNHA . 1 1 30 30 ASP H H 1 . . 1 1 30 30 ASP HA H 1 . 8.8 . . . . . . . . . . . . . . 19704 1 29 3JHNHA . 1 1 31 31 HIS H H 1 . . 1 1 31 31 HIS HA H 1 . 3.8 . . . . . . . . . . . . . . 19704 1 30 3JHNHA . 1 1 32 32 ARG H H 1 . . 1 1 32 32 ARG HA H 1 . 6.7 . . . . . . . . . . . . . . 19704 1 31 3JHNHA . 1 1 33 33 GLY H H 1 . . 1 1 33 33 GLY HA2 H 1 . 3.1 . . . . . . . . . . . . . . 19704 1 32 3JHNHA . 1 1 33 33 GLY H H 1 . . 1 1 33 33 GLY HA3 H 1 . 7.0 . . . . . . . . . . . . . . 19704 1 33 3JHNHA . 1 1 34 34 THR H H 1 . . 1 1 34 34 THR HA H 1 . 7.4 . . . . . . . . . . . . . . 19704 1 34 3JHNHA . 1 1 35 35 ILE H H 1 . . 1 1 35 35 ILE HA H 1 . 9.1 . . . . . . . . . . . . . . 19704 1 35 3JHNHA . 1 1 36 36 ILE H H 1 . . 1 1 36 36 ILE HA H 1 . 9.8 . . . . . . . . . . . . . . 19704 1 36 3JHNHA . 1 1 37 37 GLU H H 1 . . 1 1 37 37 GLU HA H 1 . 9.6 . . . . . . . . . . . . . . 19704 1 37 3JHNHA . 1 1 38 38 ARG H H 1 . . 1 1 38 38 ARG HA H 1 . 9.4 . . . . . . . . . . . . . . 19704 1 38 3JHNHA . 1 1 39 39 GLY H H 1 . . 1 1 39 39 GLY HA2 H 1 . 3.8 . . . . . . . . . . . . . . 19704 1 39 3JHNHA . 1 1 39 39 GLY H H 1 . . 1 1 39 39 GLY HA3 H 1 . 4.5 . . . . . . . . . . . . . . 19704 1 40 3JHNHA . 1 1 40 40 CYS H H 1 . . 1 1 40 40 CYS HA H 1 . 8.2 . . . . . . . . . . . . . . 19704 1 41 3JHNHA . 1 1 41 41 GLY H H 1 . . 1 1 41 41 GLY HA2 H 1 . 6.3 . . . . . . . . . . . . . . 19704 1 42 3JHNHA . 1 1 41 41 GLY H H 1 . . 1 1 41 41 GLY HA3 H 1 . 6.8 . . . . . . . . . . . . . . 19704 1 43 3JHNHA . 1 1 42 42 CYS H H 1 . . 1 1 42 42 CYS HA H 1 . 8.5 . . . . . . . . . . . . . . 19704 1 44 3JHNHA . 1 1 44 44 LYS H H 1 . . 1 1 44 44 LYS HA H 1 . 7.3 . . . . . . . . . . . . . . 19704 1 45 3JHNHA . 1 1 45 45 VAL H H 1 . . 1 1 45 45 VAL HA H 1 . 7.4 . . . . . . . . . . . . . . 19704 1 46 3JHNHA . 1 1 46 46 LYS H H 1 . . 1 1 46 46 LYS HA H 1 . 7.9 . . . . . . . . . . . . . . 19704 1 47 3JHNHA . 1 1 48 48 GLY H H 1 . . 1 1 48 48 GLY HA2 H 1 . 6.5 . . . . . . . . . . . . . . 19704 1 48 3JHNHA . 1 1 48 48 GLY H H 1 . . 1 1 48 48 GLY HA3 H 1 . 6.2 . . . . . . . . . . . . . . 19704 1 49 3JHNHA . 1 1 49 49 VAL H H 1 . . 1 1 49 49 VAL HA H 1 . 9.0 . . . . . . . . . . . . . . 19704 1 50 3JHNHA . 1 1 50 50 ASN H H 1 . . 1 1 50 50 ASN HA H 1 . 8.6 . . . . . . . . . . . . . . 19704 1 51 3JHNHA . 1 1 51 51 LEU H H 1 . . 1 1 51 51 LEU HA H 1 . 9.0 . . . . . . . . . . . . . . 19704 1 52 3JHNHA . 1 1 52 52 ASN H H 1 . . 1 1 52 52 ASN HA H 1 . 9.5 . . . . . . . . . . . . . . 19704 1 53 3JHNHA . 1 1 53 53 CYS H H 1 . . 1 1 53 53 CYS HA H 1 . 9.7 . . . . . . . . . . . . . . 19704 1 54 3JHNHA . 1 1 54 54 CYS H H 1 . . 1 1 54 54 CYS HA H 1 . 9.1 . . . . . . . . . . . . . . 19704 1 55 3JHNHA . 1 1 55 55 ARG H H 1 . . 1 1 55 55 ARG HA H 1 . 9.1 . . . . . . . . . . . . . . 19704 1 56 3JHNHA . 1 1 56 56 THR H H 1 . . 1 1 56 56 THR HA H 1 . 8.3 . . . . . . . . . . . . . . 19704 1 57 3JHNHA . 1 1 57 57 ASP H H 1 . . 1 1 57 57 ASP HA H 1 . 3.8 . . . . . . . . . . . . . . 19704 1 58 3JHNHA . 1 1 58 58 ARG H H 1 . . 1 1 58 58 ARG HA H 1 . 7.2 . . . . . . . . . . . . . . 19704 1 59 3JHNHA . 1 1 59 59 CYS H H 1 . . 1 1 59 59 CYS HA H 1 . 4.0 . . . . . . . . . . . . . . 19704 1 60 3JHNHA . 1 1 60 60 ASN H H 1 . . 1 1 60 60 ASN HA H 1 . 7.2 . . . . . . . . . . . . . . 19704 1 61 3JHNHA . 1 1 61 61 ASN H H 1 . . 1 1 61 61 ASN HA H 1 . 5.9 . . . . . . . . . . . . . . 19704 1 62 3JHAHB . 1 1 1 1 LEU HA H 1 . . 1 1 1 1 LEU HB2 H 1 . 5.8 . . . . . . . . . . . . . . 19704 1 63 3JHAHB . 1 1 1 1 LEU HA H 1 . . 1 1 1 1 LEU HB3 H 1 . 9.5 . . . . . . . . . . . . . . 19704 1 64 3JHAHB . 1 1 3 3 CYS HA H 1 . . 1 1 3 3 CYS HB2 H 1 . 10.8 . . . . . . . . . . . . . . 19704 1 65 3JHAHB . 1 1 3 3 CYS HA H 1 . . 1 1 3 3 CYS HB3 H 1 . 4.4 . . . . . . . . . . . . . . 19704 1 66 3JHAHB . 1 1 4 4 HIS HA H 1 . . 1 1 4 4 HIS HB2 H 1 . 10.9 . . . . . . . . . . . . . . 19704 1 67 3JHAHB . 1 1 4 4 HIS HA H 1 . . 1 1 4 4 HIS HB3 H 1 . 4.0 . . . . . . . . . . . . . . 19704 1 68 3JHAHB . 1 1 5 5 ASN HA H 1 . . 1 1 5 5 ASN HB2 H 1 . 5.3 . . . . . . . . . . . . . . 19704 1 69 3JHAHB . 1 1 5 5 ASN HA H 1 . . 1 1 5 5 ASN HB3 H 1 . 8.8 . . . . . . . . . . . . . . 19704 1 70 3JHAHB . 1 1 6 6 GLN HA H 1 . . 1 1 6 6 GLN HB2 H 1 . 5.8 . . . . . . . . . . . . . . 19704 1 71 3JHAHB . 1 1 6 6 GLN HA H 1 . . 1 1 6 6 GLN HB3 H 1 . 4.3 . . . . . . . . . . . . . . 19704 1 72 3JHAHB . 1 1 7 7 GLN HA H 1 . . 1 1 7 7 GLN HB2 H 1 . 10.2 . . . . . . . . . . . . . . 19704 1 73 3JHAHB . 1 1 7 7 GLN HA H 1 . . 1 1 7 7 GLN HB3 H 1 . 5.0 . . . . . . . . . . . . . . 19704 1 74 3JHAHB . 1 1 8 8 SER HA H 1 . . 1 1 8 8 SER HB2 H 1 . 7.6 . . . . . . . . . . . . . . 19704 1 75 3JHAHB . 1 1 8 8 SER HA H 1 . . 1 1 8 8 SER HB3 H 1 . 5.1 . . . . . . . . . . . . . . 19704 1 76 3JHAHB . 1 1 9 9 SER HA H 1 . . 1 1 9 9 SER HB2 H 1 . 7.7 . . . . . . . . . . . . . . 19704 1 77 3JHAHB . 1 1 9 9 SER HA H 1 . . 1 1 9 9 SER HB3 H 1 . 4.4 . . . . . . . . . . . . . . 19704 1 78 3JHAHB . 1 1 10 10 GLN HA H 1 . . 1 1 10 10 GLN HB2 H 1 . 10.3 . . . . . . . . . . . . . . 19704 1 79 3JHAHB . 1 1 10 10 GLN HA H 1 . . 1 1 10 10 GLN HB3 H 1 . 5.0 . . . . . . . . . . . . . . 19704 1 80 3JHAHB . 1 1 11 11 PRO HA H 1 . . 1 1 11 11 PRO HB2 H 1 . 6.5 . . . . . . . . . . . . . . 19704 1 81 3JHAHB . 1 1 11 11 PRO HA H 1 . . 1 1 11 11 PRO HB3 H 1 . 7.2 . . . . . . . . . . . . . . 19704 1 82 3JHAHB . 1 1 12 12 PRO HA H 1 . . 1 1 12 12 PRO HB2 H 1 . 6.2 . . . . . . . . . . . . . . 19704 1 83 3JHAHB . 1 1 12 12 PRO HA H 1 . . 1 1 12 12 PRO HB3 H 1 . 7.2 . . . . . . . . . . . . . . 19704 1 84 3JHAHB . 1 1 13 13 THR HA H 1 . . 1 1 13 13 THR HB H 1 . 4.5 . . . . . . . . . . . . . . 19704 1 85 3JHAHB . 1 1 14 14 THR HA H 1 . . 1 1 14 14 THR HB H 1 . 5.9 . . . . . . . . . . . . . . 19704 1 86 3JHAHB . 1 1 15 15 LYS HA H 1 . . 1 1 15 15 LYS HB2 H 1 . 6.0 . . . . . . . . . . . . . . 19704 1 87 3JHAHB . 1 1 15 15 LYS HA H 1 . . 1 1 15 15 LYS HB3 H 1 . 8.8 . . . . . . . . . . . . . . 19704 1 88 3JHAHB . 1 1 16 16 THR HA H 1 . . 1 1 16 16 THR HB H 1 . 7.4 . . . . . . . . . . . . . . 19704 1 89 3JHAHB . 1 1 17 17 CYS HA H 1 . . 1 1 17 17 CYS HB2 H 1 . 10.3 . . . . . . . . . . . . . . 19704 1 90 3JHAHB . 1 1 17 17 CYS HA H 1 . . 1 1 17 17 CYS HB3 H 1 . 4.5 . . . . . . . . . . . . . . 19704 1 91 3JHAHB . 1 1 18 18 SER HA H 1 . . 1 1 18 18 SER HB2 H 1 . 8.9 . . . . . . . . . . . . . . 19704 1 92 3JHAHB . 1 1 18 18 SER HA H 1 . . 1 1 18 18 SER HB3 H 1 . 4.7 . . . . . . . . . . . . . . 19704 1 93 3JHAHB . 1 1 20 20 GLU HA H 1 . . 1 1 20 20 GLU HB2 H 1 . 7.5 . . . . . . . . . . . . . . 19704 1 94 3JHAHB . 1 1 20 20 GLU HA H 1 . . 1 1 20 20 GLU HB3 H 1 . 8.2 . . . . . . . . . . . . . . 19704 1 95 3JHAHB . 1 1 22 22 ASN HA H 1 . . 1 1 22 22 ASN HB2 H 1 . 11.6 . . . . . . . . . . . . . . 19704 1 96 3JHAHB . 1 1 22 22 ASN HA H 1 . . 1 1 22 22 ASN HB3 H 1 . 4.2 . . . . . . . . . . . . . . 19704 1 97 3JHAHB . 1 1 23 23 CYS HA H 1 . . 1 1 23 23 CYS HB2 H 1 . 10.6 . . . . . . . . . . . . . . 19704 1 98 3JHAHB . 1 1 23 23 CYS HA H 1 . . 1 1 23 23 CYS HB3 H 1 . 4.4 . . . . . . . . . . . . . . 19704 1 99 3JHAHB . 1 1 24 24 TYR HA H 1 . . 1 1 24 24 TYR HB2 H 1 . 5.9 . . . . . . . . . . . . . . 19704 1 100 3JHAHB . 1 1 24 24 TYR HA H 1 . . 1 1 24 24 TYR HB3 H 1 . 3.7 . . . . . . . . . . . . . . 19704 1 101 3JHAHB . 1 1 25 25 LYS HA H 1 . . 1 1 25 25 LYS HB2 H 1 . 4.2 . . . . . . . . . . . . . . 19704 1 102 3JHAHB . 1 1 25 25 LYS HA H 1 . . 1 1 25 25 LYS HB3 H 1 . 11.4 . . . . . . . . . . . . . . 19704 1 103 3JHAHB . 1 1 26 26 LYS HA H 1 . . 1 1 26 26 LYS HB2 H 1 . 4.6 . . . . . . . . . . . . . . 19704 1 104 3JHAHB . 1 1 26 26 LYS HA H 1 . . 1 1 26 26 LYS HB3 H 1 . 10.3 . . . . . . . . . . . . . . 19704 1 105 3JHAHB . 1 1 27 27 TRP HA H 1 . . 1 1 27 27 TRP HB2 H 1 . 5.0 . . . . . . . . . . . . . . 19704 1 106 3JHAHB . 1 1 27 27 TRP HA H 1 . . 1 1 27 27 TRP HB3 H 1 . 4.0 . . . . . . . . . . . . . . 19704 1 107 3JHAHB . 1 1 28 28 TRP HA H 1 . . 1 1 28 28 TRP HB2 H 1 . 5.5 . . . . . . . . . . . . . . 19704 1 108 3JHAHB . 1 1 28 28 TRP HA H 1 . . 1 1 28 28 TRP HB3 H 1 . 4.3 . . . . . . . . . . . . . . 19704 1 109 3JHAHB . 1 1 29 29 SER HA H 1 . . 1 1 29 29 SER HB2 H 1 . 9.5 . . . . . . . . . . . . . . 19704 1 110 3JHAHB . 1 1 29 29 SER HA H 1 . . 1 1 29 29 SER HB3 H 1 . 4.5 . . . . . . . . . . . . . . 19704 1 111 3JHAHB . 1 1 30 30 ASP HA H 1 . . 1 1 30 30 ASP HB2 H 1 . 4.2 . . . . . . . . . . . . . . 19704 1 112 3JHAHB . 1 1 30 30 ASP HA H 1 . . 1 1 30 30 ASP HB3 H 1 . 11.3 . . . . . . . . . . . . . . 19704 1 113 3JHAHB . 1 1 31 31 HIS HA H 1 . . 1 1 31 31 HIS HB2 H 1 . 7.2 . . . . . . . . . . . . . . 19704 1 114 3JHAHB . 1 1 31 31 HIS HA H 1 . . 1 1 31 31 HIS HB3 H 1 . 7.0 . . . . . . . . . . . . . . 19704 1 115 3JHAHB . 1 1 32 32 ARG HA H 1 . . 1 1 32 32 ARG HB2 H 1 . 9.4 . . . . . . . . . . . . . . 19704 1 116 3JHAHB . 1 1 32 32 ARG HA H 1 . . 1 1 32 32 ARG HB3 H 1 . 5.7 . . . . . . . . . . . . . . 19704 1 117 3JHAHB . 1 1 34 34 THR HA H 1 . . 1 1 34 34 THR HB H 1 . 9.0 . . . . . . . . . . . . . . 19704 1 118 3JHAHB . 1 1 35 35 ILE HA H 1 . . 1 1 35 35 ILE HB H 1 . 10.6 . . . . . . . . . . . . . . 19704 1 119 3JHAHB . 1 1 36 36 ILE HA H 1 . . 1 1 36 36 ILE HB H 1 . 10.7 . . . . . . . . . . . . . . 19704 1 120 3JHAHB . 1 1 37 37 GLU HA H 1 . . 1 1 37 37 GLU HB2 H 1 . 5.8 . . . . . . . . . . . . . . 19704 1 121 3JHAHB . 1 1 37 37 GLU HA H 1 . . 1 1 37 37 GLU HB3 H 1 . 9.5 . . . . . . . . . . . . . . 19704 1 122 3JHAHB . 1 1 38 38 ARG HA H 1 . . 1 1 38 38 ARG HB2 H 1 . 11.5 . . . . . . . . . . . . . . 19704 1 123 3JHAHB . 1 1 38 38 ARG HA H 1 . . 1 1 38 38 ARG HB3 H 1 . 4.2 . . . . . . . . . . . . . . 19704 1 124 3JHAHB . 1 1 40 40 CYS HA H 1 . . 1 1 40 40 CYS HB2 H 1 . 8.8 . . . . . . . . . . . . . . 19704 1 125 3JHAHB . 1 1 40 40 CYS HA H 1 . . 1 1 40 40 CYS HB3 H 1 . 4.4 . . . . . . . . . . . . . . 19704 1 126 3JHAHB . 1 1 42 42 CYS HA H 1 . . 1 1 42 42 CYS HB2 H 1 . 3.9 . . . . . . . . . . . . . . 19704 1 127 3JHAHB . 1 1 42 42 CYS HA H 1 . . 1 1 42 42 CYS HB3 H 1 . 10.7 . . . . . . . . . . . . . . 19704 1 128 3JHAHB . 1 1 43 43 PRO HA H 1 . . 1 1 43 43 PRO HB2 H 1 . 6.6 . . . . . . . . . . . . . . 19704 1 129 3JHAHB . 1 1 43 43 PRO HA H 1 . . 1 1 43 43 PRO HB3 H 1 . 7.1 . . . . . . . . . . . . . . 19704 1 130 3JHAHB . 1 1 44 44 LYS HA H 1 . . 1 1 44 44 LYS HB2 H 1 . 9.1 . . . . . . . . . . . . . . 19704 1 131 3JHAHB . 1 1 44 44 LYS HA H 1 . . 1 1 44 44 LYS HB3 H 1 . 6.0 . . . . . . . . . . . . . . 19704 1 132 3JHAHB . 1 1 45 45 VAL HA H 1 . . 1 1 45 45 VAL HB H 1 . 5.0 . . . . . . . . . . . . . . 19704 1 133 3JHAHB . 1 1 46 46 LYS HA H 1 . . 1 1 46 46 LYS HB2 H 1 . 8.5 . . . . . . . . . . . . . . 19704 1 134 3JHAHB . 1 1 46 46 LYS HA H 1 . . 1 1 46 46 LYS HB3 H 1 . 5.6 . . . . . . . . . . . . . . 19704 1 135 3JHAHB . 1 1 47 47 PRO HA H 1 . . 1 1 47 47 PRO HB2 H 1 . 7.4 . . . . . . . . . . . . . . 19704 1 136 3JHAHB . 1 1 47 47 PRO HA H 1 . . 1 1 47 47 PRO HB3 H 1 . 7.2 . . . . . . . . . . . . . . 19704 1 137 3JHAHB . 1 1 49 49 VAL HA H 1 . . 1 1 49 49 VAL HB H 1 . 9.7 . . . . . . . . . . . . . . 19704 1 138 3JHAHB . 1 1 50 50 ASN HA H 1 . . 1 1 50 50 ASN HB2 H 1 . 11.3 . . . . . . . . . . . . . . 19704 1 139 3JHAHB . 1 1 50 50 ASN HA H 1 . . 1 1 50 50 ASN HB3 H 1 . 4.9 . . . . . . . . . . . . . . 19704 1 140 3JHAHB . 1 1 51 51 LEU HA H 1 . . 1 1 51 51 LEU HB2 H 1 . 4.4 . . . . . . . . . . . . . . 19704 1 141 3JHAHB . 1 1 51 51 LEU HA H 1 . . 1 1 51 51 LEU HB3 H 1 . 11.4 . . . . . . . . . . . . . . 19704 1 142 3JHAHB . 1 1 52 52 ASN HA H 1 . . 1 1 52 52 ASN HB2 H 1 . 4.6 . . . . . . . . . . . . . . 19704 1 143 3JHAHB . 1 1 52 52 ASN HA H 1 . . 1 1 52 52 ASN HB3 H 1 . 11.4 . . . . . . . . . . . . . . 19704 1 144 3JHAHB . 1 1 53 53 CYS HA H 1 . . 1 1 53 53 CYS HB2 H 1 . 10.8 . . . . . . . . . . . . . . 19704 1 145 3JHAHB . 1 1 53 53 CYS HA H 1 . . 1 1 53 53 CYS HB3 H 1 . 4.3 . . . . . . . . . . . . . . 19704 1 146 3JHAHB . 1 1 54 54 CYS HA H 1 . . 1 1 54 54 CYS HB2 H 1 . 4.1 . . . . . . . . . . . . . . 19704 1 147 3JHAHB . 1 1 54 54 CYS HA H 1 . . 1 1 54 54 CYS HB3 H 1 . 4.4 . . . . . . . . . . . . . . 19704 1 148 3JHAHB . 1 1 55 55 ARG HA H 1 . . 1 1 55 55 ARG HB2 H 1 . 8.3 . . . . . . . . . . . . . . 19704 1 149 3JHAHB . 1 1 55 55 ARG HA H 1 . . 1 1 55 55 ARG HB3 H 1 . 6.3 . . . . . . . . . . . . . . 19704 1 150 3JHAHB . 1 1 56 56 THR HA H 1 . . 1 1 56 56 THR HB H 1 . 4.6 . . . . . . . . . . . . . . 19704 1 151 3JHAHB . 1 1 57 57 ASP HA H 1 . . 1 1 57 57 ASP HB2 H 1 . 9.5 . . . . . . . . . . . . . . 19704 1 152 3JHAHB . 1 1 57 57 ASP HA H 1 . . 1 1 57 57 ASP HB3 H 1 . 5.3 . . . . . . . . . . . . . . 19704 1 153 3JHAHB . 1 1 58 58 ARG HA H 1 . . 1 1 58 58 ARG HB2 H 1 . 11.3 . . . . . . . . . . . . . . 19704 1 154 3JHAHB . 1 1 58 58 ARG HA H 1 . . 1 1 58 58 ARG HB3 H 1 . 4.8 . . . . . . . . . . . . . . 19704 1 155 3JHAHB . 1 1 59 59 CYS HA H 1 . . 1 1 59 59 CYS HB2 H 1 . 4.6 . . . . . . . . . . . . . . 19704 1 156 3JHAHB . 1 1 59 59 CYS HA H 1 . . 1 1 59 59 CYS HB3 H 1 . 4.0 . . . . . . . . . . . . . . 19704 1 157 3JHAHB . 1 1 60 60 ASN HA H 1 . . 1 1 60 60 ASN HB2 H 1 . 5.0 . . . . . . . . . . . . . . 19704 1 158 3JHAHB . 1 1 60 60 ASN HA H 1 . . 1 1 60 60 ASN HB3 H 1 . 4.0 . . . . . . . . . . . . . . 19704 1 159 3JHAHB . 1 1 61 61 ASN HA H 1 . . 1 1 61 61 ASN HB2 H 1 . 6.5 . . . . . . . . . . . . . . 19704 1 160 3JHAHB . 1 1 61 61 ASN HA H 1 . . 1 1 61 61 ASN HB3 H 1 . 9.0 . . . . . . . . . . . . . . 19704 1 161 3JHBHG . 1 1 10 10 GLN HB2 H 1 . . 1 1 10 10 GLN HG2 H 1 . 10.8 . . . . . . . . . . . . . . 19704 1 162 3JHBHG . 1 1 10 10 GLN HB3 H 1 . . 1 1 10 10 GLN HG2 H 1 . 5.1 . . . . . . . . . . . . . . 19704 1 163 3JHBHG . 1 1 11 11 PRO HB2 H 1 . . 1 1 11 11 PRO HG2 H 1 . 7.6 . . . . . . . . . . . . . . 19704 1 164 3JHBHG . 1 1 11 11 PRO HB2 H 1 . . 1 1 11 11 PRO HG3 H 1 . 6.2 . . . . . . . . . . . . . . 19704 1 165 3JHBHG . 1 1 11 11 PRO HB3 H 1 . . 1 1 11 11 PRO HG2 H 1 . 5.8 . . . . . . . . . . . . . . 19704 1 166 3JHBHG . 1 1 11 11 PRO HB3 H 1 . . 1 1 11 11 PRO HG3 H 1 . 7.6 . . . . . . . . . . . . . . 19704 1 167 3JHBHG . 1 1 20 20 GLU HB2 H 1 . . 1 1 20 20 GLU HG2 H 1 . 3.7 . . . . . . . . . . . . . . 19704 1 168 3JHBHG . 1 1 20 20 GLU HB2 H 1 . . 1 1 20 20 GLU HG3 H 1 . 8.6 . . . . . . . . . . . . . . 19704 1 169 3JHBHG . 1 1 20 20 GLU HB3 H 1 . . 1 1 20 20 GLU HG2 H 1 . 7.4 . . . . . . . . . . . . . . 19704 1 170 3JHBHG . 1 1 20 20 GLU HB3 H 1 . . 1 1 20 20 GLU HG3 H 1 . 3.7 . . . . . . . . . . . . . . 19704 1 171 3JHBHG . 1 1 35 35 ILE HB H 1 . . 1 1 35 35 ILE HG12 H 1 . 6.3 . . . . . . . . . . . . . . 19704 1 172 3JHBHG . 1 1 35 35 ILE HB H 1 . . 1 1 35 35 ILE HG13 H 1 . 3.7 . . . . . . . . . . . . . . 19704 1 173 3JHGHB . 1 1 38 38 ARG HB2 H 1 . . 1 1 38 38 ARG HG2 H 1 . 12.7 . . . . . . . . . . . . . . 19704 1 174 3JHGHB . 1 1 38 38 ARG HB2 H 1 . . 1 1 38 38 ARG HG3 H 1 . 3.4 . . . . . . . . . . . . . . 19704 1 175 3JHGHB . 1 1 43 43 PRO HB2 H 1 . . 1 1 43 43 PRO HG2 H 1 . 7.6 . . . . . . . . . . . . . . 19704 1 176 3JHGHB . 1 1 43 43 PRO HB2 H 1 . . 1 1 43 43 PRO HG3 H 1 . 6.4 . . . . . . . . . . . . . . 19704 1 177 3JHBHG . 1 1 43 43 PRO HB3 H 1 . . 1 1 43 43 PRO HG2 H 1 . 5.6 . . . . . . . . . . . . . . 19704 1 178 3JHBHG . 1 1 43 43 PRO HB3 H 1 . . 1 1 43 43 PRO HG3 H 1 . 7.6 . . . . . . . . . . . . . . 19704 1 179 3JHBHG . 1 1 46 46 LYS HB3 H 1 . . 1 1 46 46 LYS HG2 H 1 . 4.1 . . . . . . . . . . . . . . 19704 1 180 3JHBHG . 1 1 46 46 LYS HB3 H 1 . . 1 1 46 46 LYS HG3 H 1 . 11.7 . . . . . . . . . . . . . . 19704 1 181 3JHBHG . 1 1 47 47 PRO HB2 H 1 . . 1 1 47 47 PRO HG2 H 1 . 7.5 . . . . . . . . . . . . . . 19704 1 182 3JHBHG . 1 1 47 47 PRO HB2 H 1 . . 1 1 47 47 PRO HG3 H 1 . 7.4 . . . . . . . . . . . . . . 19704 1 183 3JHBHG . 1 1 47 47 PRO HB3 H 1 . . 1 1 47 47 PRO HG2 H 1 . 4.7 . . . . . . . . . . . . . . 19704 1 184 3JHBHG . 1 1 47 47 PRO HB3 H 1 . . 1 1 47 47 PRO HG3 H 1 . 7.5 . . . . . . . . . . . . . . 19704 1 185 3JHBHG . 1 1 51 51 LEU HB2 H 1 . . 1 1 51 51 LEU HG H 1 . 12.2 . . . . . . . . . . . . . . 19704 1 186 3JHBHG . 1 1 55 55 ARG HB2 H 1 . . 1 1 55 55 ARG HG2 H 1 . 10.7 . . . . . . . . . . . . . . 19704 1 187 3JHBHG . 1 1 55 55 ARG HB2 H 1 . . 1 1 55 55 ARG HG3 H 1 . 4.8 . . . . . . . . . . . . . . 19704 1 188 3JHBHG . 1 1 55 55 ARG HB3 H 1 . . 1 1 55 55 ARG HG2 H 1 . 4.1 . . . . . . . . . . . . . . 19704 1 189 3JHBHG . 1 1 55 55 ARG HB3 H 1 . . 1 1 55 55 ARG HG3 H 1 . 10.7 . . . . . . . . . . . . . . 19704 1 190 3JHBHG . 1 1 58 58 ARG HB2 H 1 . . 1 1 58 58 ARG HG2 H 1 . 12.4 . . . . . . . . . . . . . . 19704 1 191 3JHBHG . 1 1 58 58 ARG HB2 H 1 . . 1 1 58 58 ARG HG3 H 1 . 3.9 . . . . . . . . . . . . . . 19704 1 192 3JHBHG . 1 1 58 58 ARG HB3 H 1 . . 1 1 58 58 ARG HG2 H 1 . 3.3 . . . . . . . . . . . . . . 19704 1 193 3JHBHG . 1 1 58 58 ARG HB3 H 1 . . 1 1 58 58 ARG HG3 H 1 . 12.4 . . . . . . . . . . . . . . 19704 1 194 3JHGHD . 1 1 11 11 PRO HG2 H 1 . . 1 1 11 11 PRO HD2 H 1 . 7.6 . . . . . . . . . . . . . . 19704 1 195 3JHGHD . 1 1 11 11 PRO HG2 H 1 . . 1 1 11 11 PRO HD3 H 1 . 5.8 . . . . . . . . . . . . . . 19704 1 196 3JHGHD . 1 1 11 11 PRO HG3 H 1 . . 1 1 11 11 PRO HD2 H 1 . 6.2 . . . . . . . . . . . . . . 19704 1 197 3JHGHD . 1 1 11 11 PRO HG3 H 1 . . 1 1 11 11 PRO HD3 H 1 . 7.6 . . . . . . . . . . . . . . 19704 1 198 3JHGHD . 1 1 12 12 PRO HG2 H 1 . . 1 1 12 12 PRO HD2 H 1 . 7.6 . . . . . . . . . . . . . . 19704 1 199 3JHGHD . 1 1 12 12 PRO HG2 H 1 . . 1 1 12 12 PRO HD3 H 1 . 6.5 . . . . . . . . . . . . . . 19704 1 200 3JHGHD . 1 1 12 12 PRO HG3 H 1 . . 1 1 12 12 PRO HD2 H 1 . 5.6 . . . . . . . . . . . . . . 19704 1 201 3JHGHD . 1 1 12 12 PRO HG3 H 1 . . 1 1 12 12 PRO HD3 H 1 . 7.6 . . . . . . . . . . . . . . 19704 1 202 3JHGHD . 1 1 32 32 ARG HG2 H 1 . . 1 1 32 32 ARG HD2 H 1 . 5.6 . . . . . . . . . . . . . . 19704 1 203 3JHGHD . 1 1 32 32 ARG HG2 H 1 . . 1 1 32 32 ARG HD3 H 1 . 5.5 . . . . . . . . . . . . . . 19704 1 204 3JHGHD . 1 1 32 32 ARG HG3 H 1 . . 1 1 32 32 ARG HD2 H 1 . 8.6 . . . . . . . . . . . . . . 19704 1 205 3JHGHD . 1 1 32 32 ARG HG3 H 1 . . 1 1 32 32 ARG HD3 H 1 . 5.6 . . . . . . . . . . . . . . 19704 1 206 3JHGHD . 1 1 43 43 PRO HG2 H 1 . . 1 1 43 43 PRO HD2 H 1 . 7.6 . . . . . . . . . . . . . . 19704 1 207 3JHGHD . 1 1 43 43 PRO HG2 H 1 . . 1 1 43 43 PRO HD3 H 1 . 5.6 . . . . . . . . . . . . . . 19704 1 208 3JHGHD . 1 1 43 43 PRO HG3 H 1 . . 1 1 43 43 PRO HD2 H 1 . 6.4 . . . . . . . . . . . . . . 19704 1 209 3JHGHD . 1 1 43 43 PRO HG3 H 1 . . 1 1 43 43 PRO HD3 H 1 . 7.6 . . . . . . . . . . . . . . 19704 1 210 3JHGHD . 1 1 47 47 PRO HG2 H 1 . . 1 1 47 47 PRO HD3 H 1 . 7.5 . . . . . . . . . . . . . . 19704 1 211 3JHGHD . 1 1 47 47 PRO HG2 H 1 . . 1 1 47 47 PRO HD2 H 1 . 4.7 . . . . . . . . . . . . . . 19704 1 212 3JHGHD . 1 1 47 47 PRO HG3 H 1 . . 1 1 47 47 PRO HD3 H 1 . 7.4 . . . . . . . . . . . . . . 19704 1 213 3JHGHD . 1 1 47 47 PRO HG3 H 1 . . 1 1 47 47 PRO HD2 H 1 . 7.5 . . . . . . . . . . . . . . 19704 1 214 3JHGHD . 1 1 58 58 ARG HG2 H 1 . . 1 1 58 58 ARG HD2 H 1 . 10.8 . . . . . . . . . . . . . . 19704 1 215 3JHGHD . 1 1 58 58 ARG HG2 H 1 . . 1 1 58 58 ARG HD3 H 1 . 4.3 . . . . . . . . . . . . . . 19704 1 216 3JHGHD . 1 1 58 58 ARG HG3 H 1 . . 1 1 58 58 ARG HD2 H 1 . 4.5 . . . . . . . . . . . . . . 19704 1 217 3JHGHD . 1 1 58 58 ARG HG3 H 1 . . 1 1 58 58 ARG HD3 H 1 . 10.8 . . . . . . . . . . . . . . 19704 1 218 3JHDHE . 1 1 15 15 LYS HD2 H 1 . . 1 1 15 15 LYS HE2 H 1 . 10.9 . . . . . . . . . . . . . . 19704 1 219 3JHDHE . 1 1 15 15 LYS HD2 H 1 . . 1 1 15 15 LYS HE3 H 1 . 4.5 . . . . . . . . . . . . . . 19704 1 220 3JHDHE . 1 1 15 15 LYS HD3 H 1 . . 1 1 15 15 LYS HE2 H 1 . 4.3 . . . . . . . . . . . . . . 19704 1 221 3JHDHE . 1 1 15 15 LYS HD3 H 1 . . 1 1 15 15 LYS HE3 H 1 . 10.9 . . . . . . . . . . . . . . 19704 1 222 3JNC . 1 1 2 2 GLU N N 15 . . 1 1 57 57 ASP CG C 13 . -0.19 . . . . . . . . . . . . . . 19704 1 223 3JNC . 1 1 3 3 CYS N N 15 . . 1 1 15 15 LYS C C 13 . -0.55 . . . . . . . . . . . . . . 19704 1 224 3JNC . 1 1 8 8 SER N N 15 . . 1 1 36 36 ILE C C 13 . -0.15 . . . . . . . . . . . . . . 19704 1 225 3JNC . 1 1 10 10 GLN N N 15 . . 1 1 7 7 GLN C C 13 . -0.18 . . . . . . . . . . . . . . 19704 1 226 3JNC . 1 1 15 15 LYS N N 15 . . 1 1 3 3 CYS C C 13 . -0.66 . . . . . . . . . . . . . . 19704 1 227 3JNC . 1 1 21 21 THR N N 15 . . 1 1 20 20 GLU CD C 13 . -0.06 . . . . . . . . . . . . . . 19704 1 228 3JNC . 1 1 23 23 CYS N N 15 . . 1 1 54 54 CYS C C 13 . -0.68 . . . . . . . . . . . . . . 19704 1 229 3JNC . 1 1 24 24 TYR N N 15 . . 1 1 39 39 GLY C C 13 . -0.46 . . . . . . . . . . . . . . 19704 1 230 3JNC . 1 1 25 25 LYS N N 15 . . 1 1 52 52 ASN C C 13 . -0.59 . . . . . . . . . . . . . . 19704 1 231 3JNC . 1 1 26 26 LYS N N 15 . . 1 1 37 37 GLU C C 13 . -0.79 . . . . . . . . . . . . . . 19704 1 232 3JNC . 1 1 27 27 TRP N N 15 . . 1 1 50 50 ASN C C 13 . -0.41 . . . . . . . . . . . . . . 19704 1 233 3JNC . 1 1 28 28 TRP N N 15 . . 1 1 35 35 ILE C C 13 . -0.38 . . . . . . . . . . . . . . 19704 1 234 3JNC . 1 1 30 30 ASP N N 15 . . 1 1 33 33 GLY C C 13 . -0.39 . . . . . . . . . . . . . . 19704 1 235 3JNC . 1 1 33 33 GLY N N 15 . . 1 1 30 30 ASP C C 13 . -0.09 . . . . . . . . . . . . . . 19704 1 236 3JNC . 1 1 35 35 ILE N N 15 . . 1 1 28 28 TRP C C 13 . -0.63 . . . . . . . . . . . . . . 19704 1 237 3JNC . 1 1 37 37 GLU N N 15 . . 1 1 26 26 LYS C C 13 . -0.78 . . . . . . . . . . . . . . 19704 1 238 3JNC . 1 1 39 39 GLY N N 15 . . 1 1 24 24 TYR C C 13 . -0.18 . . . . . . . . . . . . . . 19704 1 239 3JNC . 1 1 41 41 GLY N N 15 . . 1 1 22 22 ASN C C 13 . -0.38 . . . . . . . . . . . . . . 19704 1 240 3JNC . 1 1 50 50 ASN N N 15 . . 1 1 27 27 TRP C C 13 . -0.59 . . . . . . . . . . . . . . 19704 1 241 3JNC . 1 1 52 52 ASN N N 15 . . 1 1 25 25 LYS C C 13 . -0.61 . . . . . . . . . . . . . . 19704 1 242 3JNC . 1 1 54 54 CYS N N 15 . . 1 1 23 23 CYS C C 13 . -0.58 . . . . . . . . . . . . . . 19704 1 243 3JNC . 1 1 59 59 CYS N N 15 . . 1 1 56 56 THR C C 13 . -0.12 . . . . . . . . . . . . . . 19704 1 stop_ save_ save_Theoretical_coupling_constant_list_2 _Theoretical_coupling_constant_list.Sf_category theoretical_coupling_constants _Theoretical_coupling_constant_list.Sf_framecode Theoretical_coupling_constant_list_2 _Theoretical_coupling_constant_list.Entry_ID 19704 _Theoretical_coupling_constant_list.ID 2 _Theoretical_coupling_constant_list.Sample_condition_list_ID 1 _Theoretical_coupling_constant_list.Sample_condition_list_label $sample_conditions_1 _Theoretical_coupling_constant_list.Spectrometer_frequency_1H . _Theoretical_coupling_constant_list.Details 'calculated from ten 200 ps long MD trajectories using the CHARMM36 force field' _Theoretical_coupling_constant_list.Text_data_format . _Theoretical_coupling_constant_list.Text_data ; # 3J calculated from ten 200 ps long MD trajectories using the CHARMM36 force field # Following parameters were used for the parameterization of Karplus equations: # 3JHNHA Habeck M, Rieping W, Nilges M, Bayesian estimation of Karplus parameters and torsion angles from three-bond scalar couplings constants. J Magn Reson. 2005; 177(1): 160-16 # 3JHAHB Schmidt JM, Asymmetric Karplus curves for the protein side-chain 3J couplings. J Biomol NMR. 2007; 37(4): 287-301 # 3JHBHG, 3JHGHD, 3JHDHE De Marco AC, Llinas M, Wuthrich K, 1H-15N spin-spin couplings in alumichrome. Biopolymers 1978; 17(11): 2727-2742 # For 3J15N-H***O=13C' across hydrogen bond Stephan's Grzesiek (JACS 2007) 3J15N-H***O=13C' parametrization was used. ; loop_ _Theoretical_coupling_constant.ID _Theoretical_coupling_constant.Code _Theoretical_coupling_constant.Assembly_atom_ID_1 _Theoretical_coupling_constant.Entity_assembly_ID_1 _Theoretical_coupling_constant.Entity_ID_1 _Theoretical_coupling_constant.Comp_index_ID_1 _Theoretical_coupling_constant.Seq_ID_1 _Theoretical_coupling_constant.Comp_ID_1 _Theoretical_coupling_constant.Atom_ID_1 _Theoretical_coupling_constant.Atom_type_1 _Theoretical_coupling_constant.Atom_isotope_number_1 _Theoretical_coupling_constant.Ambiguity_code_1 _Theoretical_coupling_constant.Assembly_atom_ID_2 _Theoretical_coupling_constant.Entity_assembly_ID_2 _Theoretical_coupling_constant.Entity_ID_2 _Theoretical_coupling_constant.Comp_index_ID_2 _Theoretical_coupling_constant.Seq_ID_2 _Theoretical_coupling_constant.Comp_ID_2 _Theoretical_coupling_constant.Atom_ID_2 _Theoretical_coupling_constant.Atom_type_2 _Theoretical_coupling_constant.Atom_isotope_number_2 _Theoretical_coupling_constant.Ambiguity_code_2 _Theoretical_coupling_constant.Val _Theoretical_coupling_constant.Val_min _Theoretical_coupling_constant.Val_max _Theoretical_coupling_constant.Val_err _Theoretical_coupling_constant.Resonance_ID_1 _Theoretical_coupling_constant.Resonance_ID_2 _Theoretical_coupling_constant.Auth_entity_assembly_ID_1 _Theoretical_coupling_constant.Auth_seq_ID_1 _Theoretical_coupling_constant.Auth_comp_ID_1 _Theoretical_coupling_constant.Auth_atom_ID_1 _Theoretical_coupling_constant.Auth_entity_assembly_ID_2 _Theoretical_coupling_constant.Auth_seq_ID_2 _Theoretical_coupling_constant.Auth_comp_ID_2 _Theoretical_coupling_constant.Auth_atom_ID_2 _Theoretical_coupling_constant.Details _Theoretical_coupling_constant.Entry_ID _Theoretical_coupling_constant.Theoretical_coupling_constant_list_ID 1 3JHNHA . 1 1 2 2 GLU H H 1 . . 1 1 2 2 GLU HA H 1 . 8.8 . . . . . . . . . . . . . . 19704 2 2 3JHNHA . 1 1 3 3 CYS H H 1 . . 1 1 3 3 CYS HA H 1 . 9.4 . . . . . . . . . . . . . . 19704 2 3 3JHNHA . 1 1 4 4 HIS H H 1 . . 1 1 4 4 HIS HA H 1 . 6.2 . . . . . . . . . . . . . . 19704 2 4 3JHNHA . 1 1 5 5 ASN H H 1 . . 1 1 5 5 ASN HA H 1 . 9.2 . . . . . . . . . . . . . . 19704 2 5 3JHNHA . 1 1 6 6 GLN H H 1 . . 1 1 6 6 GLN HA H 1 . 6.1 . . . . . . . . . . . . . . 19704 2 6 3JHNHA . 1 1 7 7 GLN H H 1 . . 1 1 7 7 GLN HA H 1 . 6.9 . . . . . . . . . . . . . . 19704 2 7 3JHNHA . 1 1 8 8 SER H H 1 . . 1 1 8 8 SER HA H 1 . 5.9 . . . . . . . . . . . . . . 19704 2 8 3JHNHA . 1 1 9 9 SER H H 1 . . 1 1 9 9 SER HA H 1 . 8.4 . . . . . . . . . . . . . . 19704 2 9 3JHNHA . 1 1 10 10 GLN H H 1 . . 1 1 10 10 GLN HA H 1 . 6.4 . . . . . . . . . . . . . . 19704 2 10 3JHNHA . 1 1 13 13 THR H H 1 . . 1 1 13 13 THR HA H 1 . 8.4 . . . . . . . . . . . . . . 19704 2 11 3JHNHA . 1 1 14 14 THR H H 1 . . 1 1 14 14 THR HA H 1 . 9.0 . . . . . . . . . . . . . . 19704 2 12 3JHNHA . 1 1 15 15 LYS H H 1 . . 1 1 15 15 LYS HA H 1 . 9.2 . . . . . . . . . . . . . . 19704 2 13 3JHNHA . 1 1 16 16 THR H H 1 . . 1 1 16 16 THR HA H 1 . 7.3 . . . . . . . . . . . . . . 19704 2 14 3JHNHA . 1 1 17 17 CYS H H 1 . . 1 1 17 17 CYS HA H 1 . 8.5 . . . . . . . . . . . . . . 19704 2 15 3JHNHA . 1 1 18 18 SER H H 1 . . 1 1 18 18 SER HA H 1 . 8.2 . . . . . . . . . . . . . . 19704 2 16 3JHNHA . 1 1 19 19 GLY H H 1 . . 1 1 19 19 GLY HA2 H 1 . 6.2 . . . . . . . . . . . . . . 19704 2 17 3JHNHA . 1 1 19 19 GLY H H 1 . . 1 1 19 19 GLY HA3 H 1 . 6.8 . . . . . . . . . . . . . . 19704 2 18 3JHNHA . 1 1 20 20 GLU H H 1 . . 1 1 20 20 GLU HA H 1 . 6.2 . . . . . . . . . . . . . . 19704 2 19 3JHNHA . 1 1 21 21 THR H H 1 . . 1 1 21 21 THR HA H 1 . 9.0 . . . . . . . . . . . . . . 19704 2 20 3JHNHA . 1 1 22 22 ASN H H 1 . . 1 1 22 22 ASN HA H 1 . 9.2 . . . . . . . . . . . . . . 19704 2 21 3JHNHA . 1 1 23 23 CYS H H 1 . . 1 1 23 23 CYS HA H 1 . 9.6 . . . . . . . . . . . . . . 19704 2 22 3JHNHA . 1 1 24 24 TYR H H 1 . . 1 1 24 24 TYR HA H 1 . 9.4 . . . . . . . . . . . . . . 19704 2 23 3JHNHA . 1 1 25 25 LYS H H 1 . . 1 1 25 25 LYS HA H 1 . 9.5 . . . . . . . . . . . . . . 19704 2 24 3JHNHA . 1 1 26 26 LYS H H 1 . . 1 1 26 26 LYS HA H 1 . 9.6 . . . . . . . . . . . . . . 19704 2 25 3JHNHA . 1 1 27 27 TRP H H 1 . . 1 1 27 27 TRP HA H 1 . 8.4 . . . . . . . . . . . . . . 19704 2 26 3JHNHA . 1 1 28 28 TRP H H 1 . . 1 1 28 28 TRP HA H 1 . 7.6 . . . . . . . . . . . . . . 19704 2 27 3JHNHA . 1 1 29 29 SER H H 1 . . 1 1 29 29 SER HA H 1 . 8.4 . . . . . . . . . . . . . . 19704 2 28 3JHNHA . 1 1 30 30 ASP H H 1 . . 1 1 30 30 ASP HA H 1 . 8.7 . . . . . . . . . . . . . . 19704 2 29 3JHNHA . 1 1 31 31 HIS H H 1 . . 1 1 31 31 HIS HA H 1 . 5.8 . . . . . . . . . . . . . . 19704 2 30 3JHNHA . 1 1 32 32 ARG H H 1 . . 1 1 32 32 ARG HA H 1 . 7.1 . . . . . . . . . . . . . . 19704 2 31 3JHNHA . 1 1 33 33 GLY H H 1 . . 1 1 33 33 GLY HA2 H 1 . 5.0 . . . . . . . . . . . . . . 19704 2 32 3JHNHA . 1 1 33 33 GLY H H 1 . . 1 1 33 33 GLY HA3 H 1 . 6.4 . . . . . . . . . . . . . . 19704 2 33 3JHNHA . 1 1 34 34 THR H H 1 . . 1 1 34 34 THR HA H 1 . 7.4 . . . . . . . . . . . . . . 19704 2 34 3JHNHA . 1 1 35 35 ILE H H 1 . . 1 1 35 35 ILE HA H 1 . 9.3 . . . . . . . . . . . . . . 19704 2 35 3JHNHA . 1 1 36 36 ILE H H 1 . . 1 1 36 36 ILE HA H 1 . 9.8 . . . . . . . . . . . . . . 19704 2 36 3JHNHA . 1 1 37 37 GLU H H 1 . . 1 1 37 37 GLU HA H 1 . 9.7 . . . . . . . . . . . . . . 19704 2 37 3JHNHA . 1 1 38 38 ARG H H 1 . . 1 1 38 38 ARG HA H 1 . 9.3 . . . . . . . . . . . . . . 19704 2 38 3JHNHA . 1 1 39 39 GLY H H 1 . . 1 1 39 39 GLY HA2 H 1 . 4.4 . . . . . . . . . . . . . . 19704 2 39 3JHNHA . 1 1 39 39 GLY H H 1 . . 1 1 39 39 GLY HA3 H 1 . 3.9 . . . . . . . . . . . . . . 19704 2 40 3JHNHA . 1 1 40 40 CYS H H 1 . . 1 1 40 40 CYS HA H 1 . 8.7 . . . . . . . . . . . . . . 19704 2 41 3JHNHA . 1 1 41 41 GLY H H 1 . . 1 1 41 41 GLY HA2 H 1 . 4.9 . . . . . . . . . . . . . . 19704 2 42 3JHNHA . 1 1 41 41 GLY H H 1 . . 1 1 41 41 GLY HA3 H 1 . 8.5 . . . . . . . . . . . . . . 19704 2 43 3JHNHA . 1 1 42 42 CYS H H 1 . . 1 1 42 42 CYS HA H 1 . 8.2 . . . . . . . . . . . . . . 19704 2 44 3JHNHA . 1 1 44 44 LYS H H 1 . . 1 1 44 44 LYS HA H 1 . 6.5 . . . . . . . . . . . . . . 19704 2 45 3JHNHA . 1 1 45 45 VAL H H 1 . . 1 1 45 45 VAL HA H 1 . 5.9 . . . . . . . . . . . . . . 19704 2 46 3JHNHA . 1 1 46 46 LYS H H 1 . . 1 1 46 46 LYS HA H 1 . 8.5 . . . . . . . . . . . . . . 19704 2 47 3JHNHA . 1 1 48 48 GLY H H 1 . . 1 1 48 48 GLY HA2 H 1 . 5.8 . . . . . . . . . . . . . . 19704 2 48 3JHNHA . 1 1 48 48 GLY H H 1 . . 1 1 48 48 GLY HA3 H 1 . 7.4 . . . . . . . . . . . . . . 19704 2 49 3JHNHA . 1 1 49 49 VAL H H 1 . . 1 1 49 49 VAL HA H 1 . 9.1 . . . . . . . . . . . . . . 19704 2 50 3JHNHA . 1 1 50 50 ASN H H 1 . . 1 1 50 50 ASN HA H 1 . 8.4 . . . . . . . . . . . . . . 19704 2 51 3JHNHA . 1 1 51 51 LEU H H 1 . . 1 1 51 51 LEU HA H 1 . 8.8 . . . . . . . . . . . . . . 19704 2 52 3JHNHA . 1 1 52 52 ASN H H 1 . . 1 1 52 52 ASN HA H 1 . 9.4 . . . . . . . . . . . . . . 19704 2 53 3JHNHA . 1 1 53 53 CYS H H 1 . . 1 1 53 53 CYS HA H 1 . 9.6 . . . . . . . . . . . . . . 19704 2 54 3JHNHA . 1 1 54 54 CYS H H 1 . . 1 1 54 54 CYS HA H 1 . 8.4 . . . . . . . . . . . . . . 19704 2 55 3JHNHA . 1 1 55 55 ARG H H 1 . . 1 1 55 55 ARG HA H 1 . 9.2 . . . . . . . . . . . . . . 19704 2 56 3JHNHA . 1 1 56 56 THR H H 1 . . 1 1 56 56 THR HA H 1 . 7.1 . . . . . . . . . . . . . . 19704 2 57 3JHNHA . 1 1 57 57 ASP H H 1 . . 1 1 57 57 ASP HA H 1 . 3.6 . . . . . . . . . . . . . . 19704 2 58 3JHNHA . 1 1 58 58 ARG H H 1 . . 1 1 58 58 ARG HA H 1 . 7.1 . . . . . . . . . . . . . . 19704 2 59 3JHNHA . 1 1 59 59 CYS H H 1 . . 1 1 59 59 CYS HA H 1 . 5.7 . . . . . . . . . . . . . . 19704 2 60 3JHNHA . 1 1 60 60 ASN H H 1 . . 1 1 60 60 ASN HA H 1 . 7.8 . . . . . . . . . . . . . . 19704 2 61 3JHNHA . 1 1 61 61 ASN H H 1 . . 1 1 61 61 ASN HA H 1 . 7.7 . . . . . . . . . . . . . . 19704 2 62 3JHAHB . 1 1 1 1 LEU HA H 1 . . 1 1 1 1 LEU HB2 H 1 . 5.4 . . . . . . . . . . . . . . 19704 2 63 3JHAHB . 1 1 1 1 LEU HA H 1 . . 1 1 1 1 LEU HB3 H 1 . 8.3 . . . . . . . . . . . . . . 19704 2 64 3JHAHB . 1 1 3 3 CYS HA H 1 . . 1 1 3 3 CYS HB2 H 1 . 10.7 . . . . . . . . . . . . . . 19704 2 65 3JHAHB . 1 1 3 3 CYS HA H 1 . . 1 1 3 3 CYS HB3 H 1 . 4.2 . . . . . . . . . . . . . . 19704 2 66 3JHAHB . 1 1 4 4 HIS HA H 1 . . 1 1 4 4 HIS HB2 H 1 . 10.6 . . . . . . . . . . . . . . 19704 2 67 3JHAHB . 1 1 4 4 HIS HA H 1 . . 1 1 4 4 HIS HB3 H 1 . 4.8 . . . . . . . . . . . . . . 19704 2 68 3JHAHB . 1 1 5 5 ASN HA H 1 . . 1 1 5 5 ASN HB2 H 1 . 7.0 . . . . . . . . . . . . . . 19704 2 69 3JHAHB . 1 1 5 5 ASN HA H 1 . . 1 1 5 5 ASN HB3 H 1 . 6.2 . . . . . . . . . . . . . . 19704 2 70 3JHAHB . 1 1 6 6 GLN HA H 1 . . 1 1 6 6 GLN HB2 H 1 . 5.7 . . . . . . . . . . . . . . 19704 2 71 3JHAHB . 1 1 6 6 GLN HA H 1 . . 1 1 6 6 GLN HB3 H 1 . 4.3 . . . . . . . . . . . . . . 19704 2 72 3JHAHB . 1 1 7 7 GLN HA H 1 . . 1 1 7 7 GLN HB2 H 1 . 10.3 . . . . . . . . . . . . . . 19704 2 73 3JHAHB . 1 1 7 7 GLN HA H 1 . . 1 1 7 7 GLN HB3 H 1 . 4.9 . . . . . . . . . . . . . . 19704 2 74 3JHAHB . 1 1 8 8 SER HA H 1 . . 1 1 8 8 SER HB2 H 1 . 7.9 . . . . . . . . . . . . . . 19704 2 75 3JHAHB . 1 1 8 8 SER HA H 1 . . 1 1 8 8 SER HB3 H 1 . 5.9 . . . . . . . . . . . . . . 19704 2 76 3JHAHB . 1 1 9 9 SER HA H 1 . . 1 1 9 9 SER HB2 H 1 . 8.5 . . . . . . . . . . . . . . 19704 2 77 3JHAHB . 1 1 9 9 SER HA H 1 . . 1 1 9 9 SER HB3 H 1 . 5.0 . . . . . . . . . . . . . . 19704 2 78 3JHAHB . 1 1 10 10 GLN HA H 1 . . 1 1 10 10 GLN HB2 H 1 . 11.2 . . . . . . . . . . . . . . 19704 2 79 3JHAHB . 1 1 10 10 GLN HA H 1 . . 1 1 10 10 GLN HB3 H 1 . 4.3 . . . . . . . . . . . . . . 19704 2 80 3JHAHB . 1 1 11 11 PRO HA H 1 . . 1 1 11 11 PRO HB2 H 1 . 8.7 . . . . . . . . . . . . . . 19704 2 81 3JHAHB . 1 1 11 11 PRO HA H 1 . . 1 1 11 11 PRO HB3 H 1 . 7.0 . . . . . . . . . . . . . . 19704 2 82 3JHAHB . 1 1 12 12 PRO HA H 1 . . 1 1 12 12 PRO HB2 H 1 . 7.9 . . . . . . . . . . . . . . 19704 2 83 3JHAHB . 1 1 12 12 PRO HA H 1 . . 1 1 12 12 PRO HB3 H 1 . 7.0 . . . . . . . . . . . . . . 19704 2 84 3JHAHB . 1 1 13 13 THR HA H 1 . . 1 1 13 13 THR HB H 1 . 4.3 . . . . . . . . . . . . . . 19704 2 85 3JHAHB . 1 1 14 14 THR HA H 1 . . 1 1 14 14 THR HB H 1 . 7.5 . . . . . . . . . . . . . . 19704 2 86 3JHAHB . 1 1 15 15 LYS HA H 1 . . 1 1 15 15 LYS HB2 H 1 . 6.8 . . . . . . . . . . . . . . 19704 2 87 3JHAHB . 1 1 15 15 LYS HA H 1 . . 1 1 15 15 LYS HB3 H 1 . 6.3 . . . . . . . . . . . . . . 19704 2 88 3JHAHB . 1 1 16 16 THR HA H 1 . . 1 1 16 16 THR HB H 1 . 7.0 . . . . . . . . . . . . . . 19704 2 89 3JHAHB . 1 1 17 17 CYS HA H 1 . . 1 1 17 17 CYS HB2 H 1 . 8.0 . . . . . . . . . . . . . . 19704 2 90 3JHAHB . 1 1 17 17 CYS HA H 1 . . 1 1 17 17 CYS HB3 H 1 . 5.3 . . . . . . . . . . . . . . 19704 2 91 3JHAHB . 1 1 18 18 SER HA H 1 . . 1 1 18 18 SER HB2 H 1 . 6.5 . . . . . . . . . . . . . . 19704 2 92 3JHAHB . 1 1 18 18 SER HA H 1 . . 1 1 18 18 SER HB3 H 1 . 6.9 . . . . . . . . . . . . . . 19704 2 93 3JHAHB . 1 1 20 20 GLU HA H 1 . . 1 1 20 20 GLU HB2 H 1 . 10.3 . . . . . . . . . . . . . . 19704 2 94 3JHAHB . 1 1 20 20 GLU HA H 1 . . 1 1 20 20 GLU HB3 H 1 . 5.6 . . . . . . . . . . . . . . 19704 2 95 3JHAHB . 1 1 22 22 ASN HA H 1 . . 1 1 22 22 ASN HB2 H 1 . 11.4 . . . . . . . . . . . . . . 19704 2 96 3JHAHB . 1 1 22 22 ASN HA H 1 . . 1 1 22 22 ASN HB3 H 1 . 4.2 . . . . . . . . . . . . . . 19704 2 97 3JHAHB . 1 1 23 23 CYS HA H 1 . . 1 1 23 23 CYS HB2 H 1 . 10.3 . . . . . . . . . . . . . . 19704 2 98 3JHAHB . 1 1 23 23 CYS HA H 1 . . 1 1 23 23 CYS HB3 H 1 . 4.3 . . . . . . . . . . . . . . 19704 2 99 3JHAHB . 1 1 24 24 TYR HA H 1 . . 1 1 24 24 TYR HB2 H 1 . 5.7 . . . . . . . . . . . . . . 19704 2 100 3JHAHB . 1 1 24 24 TYR HA H 1 . . 1 1 24 24 TYR HB3 H 1 . 3.8 . . . . . . . . . . . . . . 19704 2 101 3JHAHB . 1 1 25 25 LYS HA H 1 . . 1 1 25 25 LYS HB2 H 1 . 4.4 . . . . . . . . . . . . . . 19704 2 102 3JHAHB . 1 1 25 25 LYS HA H 1 . . 1 1 25 25 LYS HB3 H 1 . 10.1 . . . . . . . . . . . . . . 19704 2 103 3JHAHB . 1 1 26 26 LYS HA H 1 . . 1 1 26 26 LYS HB2 H 1 . 4.7 . . . . . . . . . . . . . . 19704 2 104 3JHAHB . 1 1 26 26 LYS HA H 1 . . 1 1 26 26 LYS HB3 H 1 . 9.5 . . . . . . . . . . . . . . 19704 2 105 3JHAHB . 1 1 27 27 TRP HA H 1 . . 1 1 27 27 TRP HB2 H 1 . 4.9 . . . . . . . . . . . . . . 19704 2 106 3JHAHB . 1 1 27 27 TRP HA H 1 . . 1 1 27 27 TRP HB3 H 1 . 4.1 . . . . . . . . . . . . . . 19704 2 107 3JHAHB . 1 1 28 28 TRP HA H 1 . . 1 1 28 28 TRP HB2 H 1 . 4.8 . . . . . . . . . . . . . . 19704 2 108 3JHAHB . 1 1 28 28 TRP HA H 1 . . 1 1 28 28 TRP HB3 H 1 . 4.2 . . . . . . . . . . . . . . 19704 2 109 3JHAHB . 1 1 29 29 SER HA H 1 . . 1 1 29 29 SER HB2 H 1 . 5.8 . . . . . . . . . . . . . . 19704 2 110 3JHAHB . 1 1 29 29 SER HA H 1 . . 1 1 29 29 SER HB3 H 1 . 8.4 . . . . . . . . . . . . . . 19704 2 111 3JHAHB . 1 1 30 30 ASP HA H 1 . . 1 1 30 30 ASP HB2 H 1 . 4.2 . . . . . . . . . . . . . . 19704 2 112 3JHAHB . 1 1 30 30 ASP HA H 1 . . 1 1 30 30 ASP HB3 H 1 . 10.9 . . . . . . . . . . . . . . 19704 2 113 3JHAHB . 1 1 31 31 HIS HA H 1 . . 1 1 31 31 HIS HB2 H 1 . 5.3 . . . . . . . . . . . . . . 19704 2 114 3JHAHB . 1 1 31 31 HIS HA H 1 . . 1 1 31 31 HIS HB3 H 1 . 7.0 . . . . . . . . . . . . . . 19704 2 115 3JHAHB . 1 1 32 32 ARG HA H 1 . . 1 1 32 32 ARG HB2 H 1 . 8.1 . . . . . . . . . . . . . . 19704 2 116 3JHAHB . 1 1 32 32 ARG HA H 1 . . 1 1 32 32 ARG HB3 H 1 . 4.8 . . . . . . . . . . . . . . 19704 2 117 3JHAHB . 1 1 34 34 THR HA H 1 . . 1 1 34 34 THR HB H 1 . 9.3 . . . . . . . . . . . . . . 19704 2 118 3JHAHB . 1 1 35 35 ILE HA H 1 . . 1 1 35 35 ILE HB H 1 . 10.8 . . . . . . . . . . . . . . 19704 2 119 3JHAHB . 1 1 36 36 ILE HA H 1 . . 1 1 36 36 ILE HB H 1 . 10.4 . . . . . . . . . . . . . . 19704 2 120 3JHAHB . 1 1 37 37 GLU HA H 1 . . 1 1 37 37 GLU HB2 H 1 . 6.1 . . . . . . . . . . . . . . 19704 2 121 3JHAHB . 1 1 37 37 GLU HA H 1 . . 1 1 37 37 GLU HB3 H 1 . 9.7 . . . . . . . . . . . . . . 19704 2 122 3JHAHB . 1 1 38 38 ARG HA H 1 . . 1 1 38 38 ARG HB2 H 1 . 11.1 . . . . . . . . . . . . . . 19704 2 123 3JHAHB . 1 1 38 38 ARG HA H 1 . . 1 1 38 38 ARG HB3 H 1 . 4.3 . . . . . . . . . . . . . . 19704 2 124 3JHAHB . 1 1 40 40 CYS HA H 1 . . 1 1 40 40 CYS HB2 H 1 . 7.8 . . . . . . . . . . . . . . 19704 2 125 3JHAHB . 1 1 40 40 CYS HA H 1 . . 1 1 40 40 CYS HB3 H 1 . 5.0 . . . . . . . . . . . . . . 19704 2 126 3JHAHB . 1 1 42 42 CYS HA H 1 . . 1 1 42 42 CYS HB2 H 1 . 3.9 . . . . . . . . . . . . . . 19704 2 127 3JHAHB . 1 1 42 42 CYS HA H 1 . . 1 1 42 42 CYS HB3 H 1 . 10.7 . . . . . . . . . . . . . . 19704 2 128 3JHAHB . 1 1 43 43 PRO HA H 1 . . 1 1 43 43 PRO HB2 H 1 . 8.1 . . . . . . . . . . . . . . 19704 2 129 3JHAHB . 1 1 43 43 PRO HA H 1 . . 1 1 43 43 PRO HB3 H 1 . 6.9 . . . . . . . . . . . . . . 19704 2 130 3JHAHB . 1 1 44 44 LYS HA H 1 . . 1 1 44 44 LYS HB2 H 1 . 10.9 . . . . . . . . . . . . . . 19704 2 131 3JHAHB . 1 1 44 44 LYS HA H 1 . . 1 1 44 44 LYS HB3 H 1 . 4.7 . . . . . . . . . . . . . . 19704 2 132 3JHAHB . 1 1 45 45 VAL HA H 1 . . 1 1 45 45 VAL HB H 1 . 7.3 . . . . . . . . . . . . . . 19704 2 133 3JHAHB . 1 1 46 46 LYS HA H 1 . . 1 1 46 46 LYS HB2 H 1 . 8.7 . . . . . . . . . . . . . . 19704 2 134 3JHAHB . 1 1 46 46 LYS HA H 1 . . 1 1 46 46 LYS HB3 H 1 . 5.8 . . . . . . . . . . . . . . 19704 2 135 3JHAHB . 1 1 47 47 PRO HA H 1 . . 1 1 47 47 PRO HB2 H 1 . 8.1 . . . . . . . . . . . . . . 19704 2 136 3JHAHB . 1 1 47 47 PRO HA H 1 . . 1 1 47 47 PRO HB3 H 1 . 7.0 . . . . . . . . . . . . . . 19704 2 137 3JHAHB . 1 1 49 49 VAL HA H 1 . . 1 1 49 49 VAL HB H 1 . 10.1 . . . . . . . . . . . . . . 19704 2 138 3JHAHB . 1 1 50 50 ASN HA H 1 . . 1 1 50 50 ASN HB2 H 1 . 11.6 . . . . . . . . . . . . . . 19704 2 139 3JHAHB . 1 1 50 50 ASN HA H 1 . . 1 1 50 50 ASN HB3 H 1 . 4.7 . . . . . . . . . . . . . . 19704 2 140 3JHAHB . 1 1 51 51 LEU HA H 1 . . 1 1 51 51 LEU HB2 H 1 . 4.5 . . . . . . . . . . . . . . 19704 2 141 3JHAHB . 1 1 51 51 LEU HA H 1 . . 1 1 51 51 LEU HB3 H 1 . 11.3 . . . . . . . . . . . . . . 19704 2 142 3JHAHB . 1 1 52 52 ASN HA H 1 . . 1 1 52 52 ASN HB2 H 1 . 5.6 . . . . . . . . . . . . . . 19704 2 143 3JHAHB . 1 1 52 52 ASN HA H 1 . . 1 1 52 52 ASN HB3 H 1 . 10.3 . . . . . . . . . . . . . . 19704 2 144 3JHAHB . 1 1 53 53 CYS HA H 1 . . 1 1 53 53 CYS HB2 H 1 . 10.8 . . . . . . . . . . . . . . 19704 2 145 3JHAHB . 1 1 53 53 CYS HA H 1 . . 1 1 53 53 CYS HB3 H 1 . 4.2 . . . . . . . . . . . . . . 19704 2 146 3JHAHB . 1 1 54 54 CYS HA H 1 . . 1 1 54 54 CYS HB2 H 1 . 4.0 . . . . . . . . . . . . . . 19704 2 147 3JHAHB . 1 1 54 54 CYS HA H 1 . . 1 1 54 54 CYS HB3 H 1 . 4.6 . . . . . . . . . . . . . . 19704 2 148 3JHAHB . 1 1 55 55 ARG HA H 1 . . 1 1 55 55 ARG HB2 H 1 . 8.5 . . . . . . . . . . . . . . 19704 2 149 3JHAHB . 1 1 55 55 ARG HA H 1 . . 1 1 55 55 ARG HB3 H 1 . 4.6 . . . . . . . . . . . . . . 19704 2 150 3JHAHB . 1 1 56 56 THR HA H 1 . . 1 1 56 56 THR HB H 1 . 4.9 . . . . . . . . . . . . . . 19704 2 151 3JHAHB . 1 1 57 57 ASP HA H 1 . . 1 1 57 57 ASP HB2 H 1 . 10.6 . . . . . . . . . . . . . . 19704 2 152 3JHAHB . 1 1 57 57 ASP HA H 1 . . 1 1 57 57 ASP HB3 H 1 . 5.1 . . . . . . . . . . . . . . 19704 2 153 3JHAHB . 1 1 58 58 ARG HA H 1 . . 1 1 58 58 ARG HB2 H 1 . 10.9 . . . . . . . . . . . . . . 19704 2 154 3JHAHB . 1 1 58 58 ARG HA H 1 . . 1 1 58 58 ARG HB3 H 1 . 4.6 . . . . . . . . . . . . . . 19704 2 155 3JHAHB . 1 1 59 59 CYS HA H 1 . . 1 1 59 59 CYS HB2 H 1 . 4.4 . . . . . . . . . . . . . . 19704 2 156 3JHAHB . 1 1 59 59 CYS HA H 1 . . 1 1 59 59 CYS HB3 H 1 . 4.1 . . . . . . . . . . . . . . 19704 2 157 3JHAHB . 1 1 60 60 ASN HA H 1 . . 1 1 60 60 ASN HB2 H 1 . 4.9 . . . . . . . . . . . . . . 19704 2 158 3JHAHB . 1 1 60 60 ASN HA H 1 . . 1 1 60 60 ASN HB3 H 1 . 4.4 . . . . . . . . . . . . . . 19704 2 159 3JHAHB . 1 1 61 61 ASN HA H 1 . . 1 1 61 61 ASN HB2 H 1 . 9.2 . . . . . . . . . . . . . . 19704 2 160 3JHAHB . 1 1 61 61 ASN HA H 1 . . 1 1 61 61 ASN HB3 H 1 . 6.5 . . . . . . . . . . . . . . 19704 2 161 3JHBHG . 1 1 10 10 GLN HB2 H 1 . . 1 1 10 10 GLN HG2 H 1 . 5.8 . . . . . . . . . . . . . . 19704 2 162 3JHBHG . 1 1 10 10 GLN HB3 H 1 . . 1 1 10 10 GLN HG2 H 1 . 10.5 . . . . . . . . . . . . . . 19704 2 163 3JHBHG . 1 1 11 11 PRO HB2 H 1 . . 1 1 11 11 PRO HG2 H 1 . 7.5 . . . . . . . . . . . . . . 19704 2 164 3JHBHG . 1 1 11 11 PRO HB2 H 1 . . 1 1 11 11 PRO HG3 H 1 . 8.9 . . . . . . . . . . . . . . 19704 2 165 3JHBHG . 1 1 11 11 PRO HB3 H 1 . . 1 1 11 11 PRO HG2 H 1 . 3.2 . . . . . . . . . . . . . . 19704 2 166 3JHBHG . 1 1 11 11 PRO HB3 H 1 . . 1 1 11 11 PRO HG3 H 1 . 7.5 . . . . . . . . . . . . . . 19704 2 167 3JHBHG . 1 1 20 20 GLU HB2 H 1 . . 1 1 20 20 GLU HG2 H 1 . 5.0 . . . . . . . . . . . . . . 19704 2 168 3JHBHG . 1 1 20 20 GLU HB2 H 1 . . 1 1 20 20 GLU HG3 H 1 . 5.1 . . . . . . . . . . . . . . 19704 2 169 3JHBHG . 1 1 20 20 GLU HB3 H 1 . . 1 1 20 20 GLU HG2 H 1 . 9.5 . . . . . . . . . . . . . . 19704 2 170 3JHBHG . 1 1 20 20 GLU HB3 H 1 . . 1 1 20 20 GLU HG3 H 1 . 5.0 . . . . . . . . . . . . . . 19704 2 171 3JHBHG . 1 1 35 35 ILE HB H 1 . . 1 1 35 35 ILE HG12 H 1 . 4.4 . . . . . . . . . . . . . . 19704 2 172 3JHBHG . 1 1 35 35 ILE HB H 1 . . 1 1 35 35 ILE HG13 H 1 . 4.3 . . . . . . . . . . . . . . 19704 2 173 3JHGHB . 1 1 38 38 ARG HB2 H 1 . . 1 1 38 38 ARG HG2 H 1 . 11.5 . . . . . . . . . . . . . . 19704 2 174 3JHGHB . 1 1 38 38 ARG HB2 H 1 . . 1 1 38 38 ARG HG3 H 1 . 4.2 . . . . . . . . . . . . . . 19704 2 175 3JHGHB . 1 1 43 43 PRO HB2 H 1 . . 1 1 43 43 PRO HG2 H 1 . 7.4 . . . . . . . . . . . . . . 19704 2 176 3JHGHB . 1 1 43 43 PRO HB2 H 1 . . 1 1 43 43 PRO HG3 H 1 . 8.2 . . . . . . . . . . . . . . 19704 2 177 3JHBHG . 1 1 43 43 PRO HB3 H 1 . . 1 1 43 43 PRO HG2 H 1 . 4.0 . . . . . . . . . . . . . . 19704 2 178 3JHBHG . 1 1 43 43 PRO HB3 H 1 . . 1 1 43 43 PRO HG3 H 1 . 7.4 . . . . . . . . . . . . . . 19704 2 179 3JHBHG . 1 1 46 46 LYS HB3 H 1 . . 1 1 46 46 LYS HG2 H 1 . 7.5 . . . . . . . . . . . . . . 19704 2 180 3JHBHG . 1 1 46 46 LYS HB3 H 1 . . 1 1 46 46 LYS HG3 H 1 . 7.0 . . . . . . . . . . . . . . 19704 2 181 3JHBHG . 1 1 47 47 PRO HB2 H 1 . . 1 1 47 47 PRO HG2 H 1 . 7.6 . . . . . . . . . . . . . . 19704 2 182 3JHBHG . 1 1 47 47 PRO HB2 H 1 . . 1 1 47 47 PRO HG3 H 1 . 8.1 . . . . . . . . . . . . . . 19704 2 183 3JHBHG . 1 1 47 47 PRO HB3 H 1 . . 1 1 47 47 PRO HG2 H 1 . 3.9 . . . . . . . . . . . . . . 19704 2 184 3JHBHG . 1 1 47 47 PRO HB3 H 1 . . 1 1 47 47 PRO HG3 H 1 . 7.6 . . . . . . . . . . . . . . 19704 2 185 3JHBHG . 1 1 51 51 LEU HB2 H 1 . . 1 1 51 51 LEU HG H 1 . 11.7 . . . . . . . . . . . . . . 19704 2 186 3JHBHG . 1 1 55 55 ARG HB2 H 1 . . 1 1 55 55 ARG HG2 H 1 . 8.9 . . . . . . . . . . . . . . 19704 2 187 3JHBHG . 1 1 55 55 ARG HB2 H 1 . . 1 1 55 55 ARG HG3 H 1 . 5.4 . . . . . . . . . . . . . . 19704 2 188 3JHBHG . 1 1 55 55 ARG HB3 H 1 . . 1 1 55 55 ARG HG2 H 1 . 5.4 . . . . . . . . . . . . . . 19704 2 189 3JHBHG . 1 1 55 55 ARG HB3 H 1 . . 1 1 55 55 ARG HG3 H 1 . 8.9 . . . . . . . . . . . . . . 19704 2 190 3JHBHG . 1 1 58 58 ARG HB2 H 1 . . 1 1 58 58 ARG HG2 H 1 . 10.4 . . . . . . . . . . . . . . 19704 2 191 3JHBHG . 1 1 58 58 ARG HB2 H 1 . . 1 1 58 58 ARG HG3 H 1 . 5.1 . . . . . . . . . . . . . . 19704 2 192 3JHBHG . 1 1 58 58 ARG HB3 H 1 . . 1 1 58 58 ARG HG2 H 1 . 4.2 . . . . . . . . . . . . . . 19704 2 193 3JHBHG . 1 1 58 58 ARG HB3 H 1 . . 1 1 58 58 ARG HG3 H 1 . 10.4 . . . . . . . . . . . . . . 19704 2 194 3JHGHD . 1 1 11 11 PRO HG2 H 1 . . 1 1 11 11 PRO HD2 H 1 . 7.5 . . . . . . . . . . . . . . 19704 2 195 3JHGHD . 1 1 11 11 PRO HG2 H 1 . . 1 1 11 11 PRO HD3 H 1 . 3.1 . . . . . . . . . . . . . . 19704 2 196 3JHGHD . 1 1 11 11 PRO HG3 H 1 . . 1 1 11 11 PRO HD2 H 1 . 8.8 . . . . . . . . . . . . . . 19704 2 197 3JHGHD . 1 1 11 11 PRO HG3 H 1 . . 1 1 11 11 PRO HD3 H 1 . 7.5 . . . . . . . . . . . . . . 19704 2 198 3JHGHD . 1 1 12 12 PRO HG2 H 1 . . 1 1 12 12 PRO HD2 H 1 . 7.6 . . . . . . . . . . . . . . 19704 2 199 3JHGHD . 1 1 12 12 PRO HG2 H 1 . . 1 1 12 12 PRO HD3 H 1 . 4.3 . . . . . . . . . . . . . . 19704 2 200 3JHGHD . 1 1 12 12 PRO HG3 H 1 . . 1 1 12 12 PRO HD2 H 1 . 7.5 . . . . . . . . . . . . . . 19704 2 201 3JHGHD . 1 1 12 12 PRO HG3 H 1 . . 1 1 12 12 PRO HD3 H 1 . 7.6 . . . . . . . . . . . . . . 19704 2 202 3JHGHD . 1 1 32 32 ARG HG2 H 1 . . 1 1 32 32 ARG HD2 H 1 . 9.1 . . . . . . . . . . . . . . 19704 2 203 3JHGHD . 1 1 32 32 ARG HG2 H 1 . . 1 1 32 32 ARG HD3 H 1 . 4.4 . . . . . . . . . . . . . . 19704 2 204 3JHGHD . 1 1 32 32 ARG HG3 H 1 . . 1 1 32 32 ARG HD2 H 1 . 6.1 . . . . . . . . . . . . . . 19704 2 205 3JHGHD . 1 1 32 32 ARG HG3 H 1 . . 1 1 32 32 ARG HD3 H 1 . 9.1 . . . . . . . . . . . . . . 19704 2 206 3JHGHD . 1 1 43 43 PRO HG2 H 1 . . 1 1 43 43 PRO HD2 H 1 . 7.4 . . . . . . . . . . . . . . 19704 2 207 3JHGHD . 1 1 43 43 PRO HG2 H 1 . . 1 1 43 43 PRO HD3 H 1 . 4.0 . . . . . . . . . . . . . . 19704 2 208 3JHGHD . 1 1 43 43 PRO HG3 H 1 . . 1 1 43 43 PRO HD2 H 1 . 8.1 . . . . . . . . . . . . . . 19704 2 209 3JHGHD . 1 1 43 43 PRO HG3 H 1 . . 1 1 43 43 PRO HD3 H 1 . 7.4 . . . . . . . . . . . . . . 19704 2 210 3JHGHD . 1 1 47 47 PRO HG2 H 1 . . 1 1 47 47 PRO HD3 H 1 . 7.6 . . . . . . . . . . . . . . 19704 2 211 3JHGHD . 1 1 47 47 PRO HG2 H 1 . . 1 1 47 47 PRO HD2 H 1 . 3.9 . . . . . . . . . . . . . . 19704 2 212 3JHGHD . 1 1 47 47 PRO HG3 H 1 . . 1 1 47 47 PRO HD3 H 1 . 8.0 . . . . . . . . . . . . . . 19704 2 213 3JHGHD . 1 1 47 47 PRO HG3 H 1 . . 1 1 47 47 PRO HD2 H 1 . 7.6 . . . . . . . . . . . . . . 19704 2 214 3JHGHD . 1 1 58 58 ARG HG2 H 1 . . 1 1 58 58 ARG HD2 H 1 . 10.2 . . . . . . . . . . . . . . 19704 2 215 3JHGHD . 1 1 58 58 ARG HG2 H 1 . . 1 1 58 58 ARG HD3 H 1 . 4.9 . . . . . . . . . . . . . . 19704 2 216 3JHGHD . 1 1 58 58 ARG HG3 H 1 . . 1 1 58 58 ARG HD2 H 1 . 4.5 . . . . . . . . . . . . . . 19704 2 217 3JHGHD . 1 1 58 58 ARG HG3 H 1 . . 1 1 58 58 ARG HD3 H 1 . 10.2 . . . . . . . . . . . . . . 19704 2 218 3JHDHE . 1 1 15 15 LYS HD2 H 1 . . 1 1 15 15 LYS HE2 H 1 . 10.2 . . . . . . . . . . . . . . 19704 2 219 3JHDHE . 1 1 15 15 LYS HD2 H 1 . . 1 1 15 15 LYS HE3 H 1 . 4.8 . . . . . . . . . . . . . . 19704 2 220 3JHDHE . 1 1 15 15 LYS HD3 H 1 . . 1 1 15 15 LYS HE2 H 1 . 4.7 . . . . . . . . . . . . . . 19704 2 221 3JHDHE . 1 1 15 15 LYS HD3 H 1 . . 1 1 15 15 LYS HE3 H 1 . 10.2 . . . . . . . . . . . . . . 19704 2 222 3JNC . 1 1 2 2 GLU N N 15 . . 1 1 57 57 ASP CG C 13 . -0.20 . . . . . . . . . . . . . . 19704 2 223 3JNC . 1 1 3 3 CYS N N 15 . . 1 1 15 15 LYS C C 13 . -0.51 . . . . . . . . . . . . . . 19704 2 224 3JNC . 1 1 8 8 SER N N 15 . . 1 1 36 36 ILE C C 13 . -0.26 . . . . . . . . . . . . . . 19704 2 225 3JNC . 1 1 10 10 GLN N N 15 . . 1 1 7 7 GLN C C 13 . -0.17 . . . . . . . . . . . . . . 19704 2 226 3JNC . 1 1 15 15 LYS N N 15 . . 1 1 3 3 CYS C C 13 . -0.63 . . . . . . . . . . . . . . 19704 2 227 3JNC . 1 1 21 21 THR N N 15 . . 1 1 20 20 GLU CD C 13 . -0.02 . . . . . . . . . . . . . . 19704 2 228 3JNC . 1 1 23 23 CYS N N 15 . . 1 1 54 54 CYS C C 13 . -0.75 . . . . . . . . . . . . . . 19704 2 229 3JNC . 1 1 24 24 TYR N N 15 . . 1 1 39 39 GLY C C 13 . -0.51 . . . . . . . . . . . . . . 19704 2 230 3JNC . 1 1 25 25 LYS N N 15 . . 1 1 52 52 ASN C C 13 . -0.61 . . . . . . . . . . . . . . 19704 2 231 3JNC . 1 1 26 26 LYS N N 15 . . 1 1 37 37 GLU C C 13 . -0.74 . . . . . . . . . . . . . . 19704 2 232 3JNC . 1 1 27 27 TRP N N 15 . . 1 1 50 50 ASN C C 13 . -0.42 . . . . . . . . . . . . . . 19704 2 233 3JNC . 1 1 28 28 TRP N N 15 . . 1 1 35 35 ILE C C 13 . -0.33 . . . . . . . . . . . . . . 19704 2 234 3JNC . 1 1 30 30 ASP N N 15 . . 1 1 33 33 GLY C C 13 . -0.26 . . . . . . . . . . . . . . 19704 2 235 3JNC . 1 1 33 33 GLY N N 15 . . 1 1 30 30 ASP C C 13 . -0.04 . . . . . . . . . . . . . . 19704 2 236 3JNC . 1 1 35 35 ILE N N 15 . . 1 1 28 28 TRP C C 13 . -0.71 . . . . . . . . . . . . . . 19704 2 237 3JNC . 1 1 37 37 GLU N N 15 . . 1 1 26 26 LYS C C 13 . -0.86 . . . . . . . . . . . . . . 19704 2 238 3JNC . 1 1 39 39 GLY N N 15 . . 1 1 24 24 TYR C C 13 . -0.18 . . . . . . . . . . . . . . 19704 2 239 3JNC . 1 1 41 41 GLY N N 15 . . 1 1 22 22 ASN C C 13 . -0.41 . . . . . . . . . . . . . . 19704 2 240 3JNC . 1 1 50 50 ASN N N 15 . . 1 1 27 27 TRP C C 13 . -0.59 . . . . . . . . . . . . . . 19704 2 241 3JNC . 1 1 52 52 ASN N N 15 . . 1 1 25 25 LYS C C 13 . -0.68 . . . . . . . . . . . . . . 19704 2 242 3JNC . 1 1 54 54 CYS N N 15 . . 1 1 23 23 CYS C C 13 . -0.59 . . . . . . . . . . . . . . 19704 2 243 3JNC . 1 1 59 59 CYS N N 15 . . 1 1 56 56 THR C C 13 . -0.08 . . . . . . . . . . . . . . 19704 2 stop_ save_ ########################################## # Hydrogen exchange protection factors # ########################################## save_Neurotoxin_II_3J15N-H-O-13C_for_hydrogen_bonds _H_exch_protection_factor_list.Sf_category H_exch_protection_factors _H_exch_protection_factor_list.Sf_framecode Neurotoxin_II_3J15N-H-O-13C_for_hydrogen_bonds _H_exch_protection_factor_list.Entry_ID 19704 _H_exch_protection_factor_list.ID 1 _H_exch_protection_factor_list.Sample_condition_list_ID 1 _H_exch_protection_factor_list.Sample_condition_list_label $sample_conditions_1 _H_exch_protection_factor_list.Std_values_source_cit_ID . _H_exch_protection_factor_list.Std_values_source_cit_label . _H_exch_protection_factor_list.Details ; 3J15N-H~O=13C' for hydrogen bonds and H/D exchange rate for corresponding NH groups #3J15N-H***O=13C',Hz error hydrogen bond H/D exchange, hours -0.33 +0.10/-0.08 2GLU NH 57ASP- Od1Cg 2 -0.59 +0.05/-0.05 3CYSS NH 15LYS+ OC 45 overlapped 5ASN NH 13THR OC 45 -0.39 +0.09/-0.07 8SER NH 36ILE OC 0.5 -0.20 +0.15/-0.11 10GLN NH 7GLN OC 45 -0.65 +0.05/-0.05 15LYS+ NH 3CYSS OC 2 Kex 17CYSS NH 1LEU OC 45 -0.35 +0.09/-0.07 21THR NH 20GLU- Oe1Cd <0.5 -0.82 +0.05/-0.05 23CYSS NH 54CYSS OC 45 -0.59 +0.05/-0.05 24TYR NH 39GLY OC 45 -0.58 +0.05/-0.05 25LYS+ NH 52ASN OC 45 -0.74 +0.05/-0.05 26LYS+ NH 37GLU- OC 45 -0.40 +0.08/-0.07 27TRP NH 50ASN OC 45 -0.34 +0.09/-0.07 28TRP NH 35ILE OC 45 -0.41 +0.08/-0.06 30ASP NH 33GLY OC 45 -0.18 +0.15/-0.12 33GLY NH 30ASP- OC <0.5 -0.67 +0.05/-0.05 35ILE NH 28TRP OC 2 CB off resonance(CO) 36ILE NH 8SER OgCb 45 -0.83 +0.05/-0.05 37GLU NH 26LYS+ OC 45 -0.19 +0.15/-0.11 39GLY NH 24TYR OC 45 -0.48 +0.06/-0.06 41GLY NH 22ASN OC 45 -0.58 +0.05/-0.05 50ASN NH 27TRP OC 2 -0.63 +0.05/-0.05 52ASN NH 25LYS+ OC 45 -0.51 +0.06/-0.05 54CYSS NH 23CYSS OC 45 overlapped 58ARG+ NH 2GLU- OC 45 -0.21 +0.15/-0.11 59CYSS NH 56THR OC 45 ; _H_exch_protection_factor_list.Text_data_format . _H_exch_protection_factor_list.Text_data . loop_ _H_exch_protection_fact_experiment.Experiment_ID _H_exch_protection_fact_experiment.Experiment_name _H_exch_protection_fact_experiment.Sample_ID _H_exch_protection_fact_experiment.Sample_label _H_exch_protection_fact_experiment.Sample_state _H_exch_protection_fact_experiment.Entry_ID _H_exch_protection_fact_experiment.H_exch_protection_factor_list_ID 20 '2D 1H-15N HSQC spectra set for H/D exchange' . . . 19704 1 stop_ loop_ _H_exch_protection_fact_software.Software_ID _H_exch_protection_fact_software.Software_label _H_exch_protection_fact_software.Method_ID _H_exch_protection_fact_software.Method_label _H_exch_protection_fact_software.Entry_ID _H_exch_protection_fact_software.H_exch_protection_factor_list_ID 2 $CARA . . 19704 1 3 $Mathematica . . 19704 1 stop_ loop_ _H_exch_protection_factor.ID _H_exch_protection_factor.Assembly_atom_ID _H_exch_protection_factor.Entity_assembly_ID _H_exch_protection_factor.Entity_ID _H_exch_protection_factor.Comp_index_ID _H_exch_protection_factor.Seq_ID _H_exch_protection_factor.Comp_ID _H_exch_protection_factor.Atom_ID _H_exch_protection_factor.Atom_type _H_exch_protection_factor.Atom_isotope_number _H_exch_protection_factor.Calculated_intrinsic_rate _H_exch_protection_factor.Val _H_exch_protection_factor.Val_err _H_exch_protection_factor.Resonance_ID _H_exch_protection_factor.Auth_entity_assembly_ID _H_exch_protection_factor.Auth_seq_ID _H_exch_protection_factor.Auth_comp_ID _H_exch_protection_factor.Auth_atom_ID _H_exch_protection_factor.Entry_ID _H_exch_protection_factor.H_exch_protection_factor_list_ID 1 . 1 1 2 2 GLU H H 1 2 . . . . 2 GLU H 19704 1 2 . 1 1 3 3 CYS H H 1 45 . . . . 3 CYS H 19704 1 3 . 1 1 5 5 ASN H H 1 45 . . . . 5 ASN H 19704 1 4 . 1 1 8 8 SER H H 1 0.5 . . . . 8 SER H 19704 1 5 . 1 1 10 10 GLN H H 1 45 . . . . 10 GLN H 19704 1 6 . 1 1 15 15 LYS H H 1 2 . . . . 15 LYS H 19704 1 7 . 1 1 17 17 CYS H H 1 45 . . . . 17 CYS H 19704 1 8 . 1 1 21 21 THR H H 1 0.5 . . . . 21 THR H 19704 1 9 . 1 1 23 23 CYS H H 1 45 . . . . 23 CYS H 19704 1 10 . 1 1 24 24 TYR H H 1 45 . . . . 24 TYR H 19704 1 11 . 1 1 25 25 LYS H H 1 45 . . . . 25 LYS H 19704 1 12 . 1 1 26 26 LYS H H 1 45 . . . . 26 LYS H 19704 1 13 . 1 1 27 27 TRP H H 1 45 . . . . 27 TRP H 19704 1 14 . 1 1 28 28 TRP H H 1 45 . . . . 28 TRP H 19704 1 15 . 1 1 30 30 ASP H H 1 45 . . . . 30 ASP H 19704 1 16 . 1 1 33 33 GLY H H 1 0.5 . . . . 33 GLY H 19704 1 17 . 1 1 35 35 ILE H H 1 2 . . . . 35 ILE H 19704 1 18 . 1 1 36 36 ILE H H 1 45 . . . . 36 ILE H 19704 1 19 . 1 1 37 37 GLU H H 1 45 . . . . 37 GLU H 19704 1 20 . 1 1 39 39 GLY H H 1 45 . . . . 39 GLY H 19704 1 21 . 1 1 41 41 GLY H H 1 45 . . . . 41 GLY H 19704 1 22 . 1 1 50 50 ASN H H 1 2 . . . . 50 ASN H 19704 1 23 . 1 1 52 52 ASN H H 1 45 . . . . 52 ASN H 19704 1 24 . 1 1 54 54 CYS H H 1 45 . . . . 54 CYS H 19704 1 25 . 1 1 58 58 ARG H H 1 45 . . . . 58 ARG H 19704 1 26 . 1 1 59 59 CYS H H 1 45 . . . . 59 CYS H 19704 1 stop_ save_ save_Neurotoxin_II_CLEANEX _H_exch_protection_factor_list.Sf_category H_exch_protection_factors _H_exch_protection_factor_list.Sf_framecode Neurotoxin_II_CLEANEX _H_exch_protection_factor_list.Entry_ID 19704 _H_exch_protection_factor_list.ID 2 _H_exch_protection_factor_list.Sample_condition_list_ID 1 _H_exch_protection_factor_list.Sample_condition_list_label $sample_conditions_1 _H_exch_protection_factor_list.Std_values_source_cit_ID . _H_exch_protection_factor_list.Std_values_source_cit_label . _H_exch_protection_factor_list.Details ; #List of NH groups with hydrogen exchange residue group CLEANEX signal/noise 9 SER NH 172 18 SER NH 154 19 GLY NH 161 21 THR NH 22 31 HIS+ NH 209 32 ARG+ NH 28 32 ARG+ NeHe 125 32 ARG+ NhHh #overlapped 38 ARG+ NeHe 85 38 ARG+ NhHh #overlapped 48 GLY NH 31 53 CYSS NH 23 55 ARG+ NH 22 55 ARG+ NeHe 110 55 ARG+ NhHh #overlapped 58 ARG+ NeHe 80 58 ARG+ NhHh #overlapped ; _H_exch_protection_factor_list.Text_data_format . _H_exch_protection_factor_list.Text_data . loop_ _H_exch_protection_fact_experiment.Experiment_ID _H_exch_protection_fact_experiment.Experiment_name _H_exch_protection_fact_experiment.Sample_ID _H_exch_protection_fact_experiment.Sample_label _H_exch_protection_fact_experiment.Sample_state _H_exch_protection_fact_experiment.Entry_ID _H_exch_protection_fact_experiment.H_exch_protection_factor_list_ID 18 '2D 1H-15N CLEANEX' . . . 19704 2 stop_ loop_ _H_exch_protection_fact_software.Software_ID _H_exch_protection_fact_software.Software_label _H_exch_protection_fact_software.Method_ID _H_exch_protection_fact_software.Method_label _H_exch_protection_fact_software.Entry_ID _H_exch_protection_fact_software.H_exch_protection_factor_list_ID 2 $CARA . . 19704 2 3 $Mathematica . . 19704 2 stop_ loop_ _H_exch_protection_factor.ID _H_exch_protection_factor.Assembly_atom_ID _H_exch_protection_factor.Entity_assembly_ID _H_exch_protection_factor.Entity_ID _H_exch_protection_factor.Comp_index_ID _H_exch_protection_factor.Seq_ID _H_exch_protection_factor.Comp_ID _H_exch_protection_factor.Atom_ID _H_exch_protection_factor.Atom_type _H_exch_protection_factor.Atom_isotope_number _H_exch_protection_factor.Calculated_intrinsic_rate _H_exch_protection_factor.Val _H_exch_protection_factor.Val_err _H_exch_protection_factor.Resonance_ID _H_exch_protection_factor.Auth_entity_assembly_ID _H_exch_protection_factor.Auth_seq_ID _H_exch_protection_factor.Auth_comp_ID _H_exch_protection_factor.Auth_atom_ID _H_exch_protection_factor.Entry_ID _H_exch_protection_factor.H_exch_protection_factor_list_ID 1 . 1 1 9 9 SER H H 1 172 . . . . 9 SER H 19704 2 2 . 1 1 18 18 SER H H 1 154 . . . . 18 SER H 19704 2 3 . 1 1 19 19 GLY H H 1 161 . . . . 19 GLY H 19704 2 4 . 1 1 21 21 THR H H 1 22 . . . . 21 THR H 19704 2 5 . 1 1 31 31 HIS H H 1 209 . . . . 31 HIS H 19704 2 6 . 1 1 32 32 ARG H H 1 28 . . . . 32 ARG H 19704 2 7 . 1 1 32 32 ARG HE H 1 125 . . . . 32 ARG HE 19704 2 8 . 1 1 38 38 ARG HE H 1 85 . . . . 38 ARG HE 19704 2 9 . 1 1 48 48 GLY H H 1 31 . . . . 48 GLY H 19704 2 10 . 1 1 53 53 CYS H H 1 23 . . . . 53 CYS H 19704 2 11 . 1 1 55 55 ARG H H 1 22 . . . . 55 ARG H 19704 2 12 . 1 1 55 55 ARG HE H 1 110 . . . . 55 ARG HE 19704 2 13 . 1 1 58 58 ARG HE H 1 80 . . . . 58 ARG HE 19704 2 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_Neurotoxin_II_800_NOE_15NH_15NH2_13CH_13CH2_13CH3 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode Neurotoxin_II_800_NOE_15NH_15NH2_13CH_13CH2_13CH3 _Heteronucl_NOE_list.Entry_ID 19704 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 800153761 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val 1 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details 'For XHn NOE values were measured according to [Yang PPL 2011].' _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 24 '2D(1H-15N) spectra set for 15N-1H NOE' . . . 19704 1 26 '2D(1H-13C) spectra set for 13C-1H NOE' . . . 19704 1 31 '2D(1H-15N) spectra set for 15N-1H NOE' . . . 19704 1 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 2 $CARA . . 19704 1 3 $Mathematica . . 19704 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 2 2 GLU N N 15 . 1 1 2 2 GLU H H 1 0.80 0.03 . . . . . . . . . . 19704 1 2 . 1 1 3 3 CYS N N 15 . 1 1 3 3 CYS H H 1 0.77 0.03 . . . . . . . . . . 19704 1 3 . 1 1 4 4 HIS N N 15 . 1 1 4 4 HIS H H 1 0.80 0.03 . . . . . . . . . . 19704 1 4 . 1 1 5 5 ASN N N 15 . 1 1 5 5 ASN H H 1 0.80 0.03 . . . . . . . . . . 19704 1 5 . 1 1 6 6 GLN N N 15 . 1 1 6 6 GLN H H 1 0.76 0.03 . . . . . . . . . . 19704 1 6 . 1 1 7 7 GLN N N 15 . 1 1 7 7 GLN H H 1 0.78 0.03 . . . . . . . . . . 19704 1 7 . 1 1 8 8 SER N N 15 . 1 1 8 8 SER H H 1 0.78 0.03 . . . . . . . . . . 19704 1 8 . 1 1 9 9 SER N N 15 . 1 1 9 9 SER H H 1 0.74 0.03 . . . . . . . . . . 19704 1 9 . 1 1 10 10 GLN N N 15 . 1 1 10 10 GLN H H 1 0.78 0.03 . . . . . . . . . . 19704 1 10 . 1 1 13 13 THR N N 15 . 1 1 13 13 THR H H 1 0.81 0.03 . . . . . . . . . . 19704 1 11 . 1 1 14 14 THR N N 15 . 1 1 14 14 THR H H 1 0.80 0.03 . . . . . . . . . . 19704 1 12 . 1 1 15 15 LYS N N 15 . 1 1 15 15 LYS H H 1 0.81 0.03 . . . . . . . . . . 19704 1 13 . 1 1 16 16 THR N N 15 . 1 1 16 16 THR H H 1 0.75 0.03 . . . . . . . . . . 19704 1 14 . 1 1 17 17 CYS N N 15 . 1 1 17 17 CYS H H 1 0.78 0.03 . . . . . . . . . . 19704 1 15 . 1 1 18 18 SER N N 15 . 1 1 18 18 SER H H 1 0.51 0.03 . . . . . . . . . . 19704 1 16 . 1 1 19 19 GLY N N 15 . 1 1 19 19 GLY H H 1 0.70 0.06 . . . . . . . . . . 19704 1 17 . 1 1 20 20 GLU N N 15 . 1 1 20 20 GLU H H 1 0.74 0.03 . . . . . . . . . . 19704 1 18 . 1 1 21 21 THR N N 15 . 1 1 21 21 THR H H 1 0.75 0.03 . . . . . . . . . . 19704 1 19 . 1 1 22 22 ASN N N 15 . 1 1 22 22 ASN H H 1 0.76 0.03 . . . . . . . . . . 19704 1 20 . 1 1 23 23 CYS N N 15 . 1 1 23 23 CYS H H 1 0.79 0.03 . . . . . . . . . . 19704 1 21 . 1 1 24 24 TYR N N 15 . 1 1 24 24 TYR H H 1 0.82 0.03 . . . . . . . . . . 19704 1 22 . 1 1 25 25 LYS N N 15 . 1 1 25 25 LYS H H 1 0.81 0.03 . . . . . . . . . . 19704 1 23 . 1 1 26 26 LYS N N 15 . 1 1 26 26 LYS H H 1 0.81 0.03 . . . . . . . . . . 19704 1 24 . 1 1 27 27 TRP N N 15 . 1 1 27 27 TRP H H 1 0.78 0.03 . . . . . . . . . . 19704 1 25 . 1 1 28 28 TRP N N 15 . 1 1 28 28 TRP H H 1 0.82 0.03 . . . . . . . . . . 19704 1 26 . 1 1 29 29 SER N N 15 . 1 1 29 29 SER H H 1 0.76 0.03 . . . . . . . . . . 19704 1 27 . 1 1 30 30 ASP N N 15 . 1 1 30 30 ASP H H 1 0.64 0.03 . . . . . . . . . . 19704 1 28 . 1 1 32 32 ARG N N 15 . 1 1 32 32 ARG H H 1 0.59 0.03 . . . . . . . . . . 19704 1 29 . 1 1 33 33 GLY N N 15 . 1 1 33 33 GLY H H 1 0.61 0.03 . . . . . . . . . . 19704 1 30 . 1 1 34 34 THR N N 15 . 1 1 34 34 THR H H 1 0.70 0.03 . . . . . . . . . . 19704 1 31 . 1 1 35 35 ILE N N 15 . 1 1 35 35 ILE H H 1 0.76 0.03 . . . . . . . . . . 19704 1 32 . 1 1 36 36 ILE N N 15 . 1 1 36 36 ILE H H 1 0.78 0.06 . . . . . . . . . . 19704 1 33 . 1 1 37 37 GLU N N 15 . 1 1 37 37 GLU H H 1 0.82 0.03 . . . . . . . . . . 19704 1 34 . 1 1 38 38 ARG N N 15 . 1 1 38 38 ARG H H 1 0.80 0.03 . . . . . . . . . . 19704 1 35 . 1 1 39 39 GLY N N 15 . 1 1 39 39 GLY H H 1 0.81 0.03 . . . . . . . . . . 19704 1 36 . 1 1 40 40 CYS N N 15 . 1 1 40 40 CYS H H 1 0.80 0.03 . . . . . . . . . . 19704 1 37 . 1 1 41 41 GLY N N 15 . 1 1 41 41 GLY H H 1 0.79 0.03 . . . . . . . . . . 19704 1 38 . 1 1 42 42 CYS N N 15 . 1 1 42 42 CYS H H 1 0.78 0.03 . . . . . . . . . . 19704 1 39 . 1 1 44 44 LYS N N 15 . 1 1 44 44 LYS H H 1 0.80 0.03 . . . . . . . . . . 19704 1 40 . 1 1 45 45 VAL N N 15 . 1 1 45 45 VAL H H 1 0.67 0.03 . . . . . . . . . . 19704 1 41 . 1 1 46 46 LYS N N 15 . 1 1 46 46 LYS H H 1 0.65 0.03 . . . . . . . . . . 19704 1 42 . 1 1 48 48 GLY N N 15 . 1 1 48 48 GLY H H 1 0.67 0.03 . . . . . . . . . . 19704 1 43 . 1 1 49 49 VAL N N 15 . 1 1 49 49 VAL H H 1 0.76 0.03 . . . . . . . . . . 19704 1 44 . 1 1 50 50 ASN N N 15 . 1 1 50 50 ASN H H 1 0.78 0.03 . . . . . . . . . . 19704 1 45 . 1 1 51 51 LEU N N 15 . 1 1 51 51 LEU H H 1 0.79 0.03 . . . . . . . . . . 19704 1 46 . 1 1 52 52 ASN N N 15 . 1 1 52 52 ASN H H 1 0.78 0.03 . . . . . . . . . . 19704 1 47 . 1 1 53 53 CYS N N 15 . 1 1 53 53 CYS H H 1 0.78 0.03 . . . . . . . . . . 19704 1 48 . 1 1 54 54 CYS N N 15 . 1 1 54 54 CYS H H 1 0.80 0.03 . . . . . . . . . . 19704 1 49 . 1 1 55 55 ARG N N 15 . 1 1 55 55 ARG H H 1 0.75 0.03 . . . . . . . . . . 19704 1 50 . 1 1 56 56 THR N N 15 . 1 1 56 56 THR H H 1 0.81 0.03 . . . . . . . . . . 19704 1 51 . 1 1 57 57 ASP N N 15 . 1 1 57 57 ASP H H 1 0.82 0.03 . . . . . . . . . . 19704 1 52 . 1 1 58 58 ARG N N 15 . 1 1 58 58 ARG H H 1 0.80 0.03 . . . . . . . . . . 19704 1 53 . 1 1 59 59 CYS N N 15 . 1 1 59 59 CYS H H 1 0.83 0.03 . . . . . . . . . . 19704 1 54 . 1 1 60 60 ASN N N 15 . 1 1 60 60 ASN H H 1 0.81 0.03 . . . . . . . . . . 19704 1 55 . 1 1 61 61 ASN N N 15 . 1 1 61 61 ASN H H 1 0.73 0.06 . . . . . . . . . . 19704 1 56 . 1 1 27 27 TRP NE1 N 15 . 1 1 27 27 TRP HE1 H 1 0.78 0.03 . . . . . . . . . . 19704 1 57 . 1 1 28 28 TRP NE1 N 15 . 1 1 28 28 TRP HE1 H 1 0.75 0.03 . . . . . . . . . . 19704 1 58 . 1 1 32 32 ARG NE N 15 . 1 1 32 32 ARG HE H 1 -0.31 0.03 . . . . . . . . . . 19704 1 59 . 1 1 38 38 ARG NE N 15 . 1 1 38 38 ARG HE H 1 0.69 0.03 . . . . . . . . . . 19704 1 60 . 1 1 55 55 ARG NE N 15 . 1 1 55 55 ARG HE H 1 -1.27 0.03 . . . . . . . . . . 19704 1 61 . 1 1 58 58 ARG NE N 15 . 1 1 58 58 ARG HE H 1 0.21 0.03 . . . . . . . . . . 19704 1 62 . 1 1 5 5 ASN ND2 N 15 . 1 1 5 5 ASN HD2 H 1 0.75 0.03 . . . . . . . . . . 19704 1 63 . 1 1 6 6 GLN NE2 N 15 . 1 1 6 6 GLN HE2 H 1 0.80 0.03 . . . . . . . . . . 19704 1 64 . 1 1 7 7 GLN NE2 N 15 . 1 1 7 7 GLN HE2 H 1 -0.59 0.04 . . . . . . . . . . 19704 1 65 . 1 1 10 10 GLN NE2 N 15 . 1 1 10 10 GLN HE2 H 1 -0.88 0.04 . . . . . . . . . . 19704 1 66 . 1 1 22 22 ASN ND2 N 15 . 1 1 22 22 ASN HD2 H 1 0.24 0.03 . . . . . . . . . . 19704 1 67 . 1 1 50 50 ASN ND2 N 15 . 1 1 50 50 ASN HD2 H 1 0.47 0.04 . . . . . . . . . . 19704 1 68 . 1 1 52 52 ASN ND2 N 15 . 1 1 52 52 ASN HD2 H 1 -0.64 0.04 . . . . . . . . . . 19704 1 69 . 1 1 60 60 ASN ND2 N 15 . 1 1 60 60 ASN HD2 H 1 0.86 0.04 . . . . . . . . . . 19704 1 70 . 1 1 61 61 ASN ND2 N 15 . 1 1 61 61 ASN HD2 H 1 0.41 0.03 . . . . . . . . . . 19704 1 71 . 1 1 1 1 LEU CA C 13 . 1 1 1 1 LEU HA H 1 1.24 0.03 . . . . . . . . . . 19704 1 72 . 1 1 2 2 GLU CA C 13 . 1 1 2 2 GLU HA H 1 1.22 0.02 . . . . . . . . . . 19704 1 73 . 1 1 3 3 CYS CA C 13 . 1 1 3 3 CYS HA H 1 1.16 0.02 . . . . . . . . . . 19704 1 74 . 1 1 4 4 HIS CA C 13 . 1 1 4 4 HIS HA H 1 1.17 0.02 . . . . . . . . . . 19704 1 75 . 1 1 6 6 GLN CA C 13 . 1 1 6 6 GLN HA H 1 1.17 0.02 . . . . . . . . . . 19704 1 76 . 1 1 8 8 SER CA C 13 . 1 1 8 8 SER HA H 1 1.23 0.02 . . . . . . . . . . 19704 1 77 . 1 1 10 10 GLN CA C 13 . 1 1 10 10 GLN HA H 1 1.23 0.02 . . . . . . . . . . 19704 1 78 . 1 1 11 11 PRO CA C 13 . 1 1 11 11 PRO HA H 1 1.30 0.04 . . . . . . . . . . 19704 1 79 . 1 1 12 12 PRO CA C 13 . 1 1 12 12 PRO HA H 1 1.21 0.02 . . . . . . . . . . 19704 1 80 . 1 1 14 14 THR CA C 13 . 1 1 14 14 THR HA H 1 1.19 0.02 . . . . . . . . . . 19704 1 81 . 1 1 16 16 THR CA C 13 . 1 1 16 16 THR HA H 1 1.23 0.02 . . . . . . . . . . 19704 1 82 . 1 1 18 18 SER CA C 13 . 1 1 18 18 SER HA H 1 1.37 0.05 . . . . . . . . . . 19704 1 83 . 1 1 21 21 THR CA C 13 . 1 1 21 21 THR HA H 1 1.27 0.03 . . . . . . . . . . 19704 1 84 . 1 1 22 22 ASN CA C 13 . 1 1 22 22 ASN HA H 1 1.19 0.02 . . . . . . . . . . 19704 1 85 . 1 1 23 23 CYS CA C 13 . 1 1 23 23 CYS HA H 1 1.17 0.02 . . . . . . . . . . 19704 1 86 . 1 1 24 24 TYR CA C 13 . 1 1 24 24 TYR HA H 1 1.17 0.02 . . . . . . . . . . 19704 1 87 . 1 1 25 25 LYS CA C 13 . 1 1 25 25 LYS HA H 1 1.16 0.02 . . . . . . . . . . 19704 1 88 . 1 1 26 26 LYS CA C 13 . 1 1 26 26 LYS HA H 1 1.27 0.03 . . . . . . . . . . 19704 1 89 . 1 1 27 27 TRP CA C 13 . 1 1 27 27 TRP HA H 1 1.17 0.02 . . . . . . . . . . 19704 1 90 . 1 1 29 29 SER CA C 13 . 1 1 29 29 SER HA H 1 1.28 0.03 . . . . . . . . . . 19704 1 91 . 1 1 31 31 HIS CA C 13 . 1 1 31 31 HIS HA H 1 1.41 0.04 . . . . . . . . . . 19704 1 92 . 1 1 32 32 ARG CA C 13 . 1 1 32 32 ARG HA H 1 1.35 0.03 . . . . . . . . . . 19704 1 93 . 1 1 35 35 ILE CA C 13 . 1 1 35 35 ILE HA H 1 1.23 0.02 . . . . . . . . . . 19704 1 94 . 1 1 36 36 ILE CA C 13 . 1 1 36 36 ILE HA H 1 1.16 0.02 . . . . . . . . . . 19704 1 95 . 1 1 37 37 GLU CA C 13 . 1 1 37 37 GLU HA H 1 1.17 0.02 . . . . . . . . . . 19704 1 96 . 1 1 40 40 CYS CA C 13 . 1 1 40 40 CYS HA H 1 1.19 0.02 . . . . . . . . . . 19704 1 97 . 1 1 42 42 CYS CA C 13 . 1 1 42 42 CYS HA H 1 1.16 0.02 . . . . . . . . . . 19704 1 98 . 1 1 43 43 PRO CA C 13 . 1 1 43 43 PRO HA H 1 1.25 0.02 . . . . . . . . . . 19704 1 99 . 1 1 44 44 LYS CA C 13 . 1 1 44 44 LYS HA H 1 1.25 0.02 . . . . . . . . . . 19704 1 100 . 1 1 45 45 VAL CA C 13 . 1 1 45 45 VAL HA H 1 1.29 0.03 . . . . . . . . . . 19704 1 101 . 1 1 46 46 LYS CA C 13 . 1 1 46 46 LYS HA H 1 1.28 0.03 . . . . . . . . . . 19704 1 102 . 1 1 47 47 PRO CA C 13 . 1 1 47 47 PRO HA H 1 1.33 0.03 . . . . . . . . . . 19704 1 103 . 1 1 49 49 VAL CA C 13 . 1 1 49 49 VAL HA H 1 1.25 0.02 . . . . . . . . . . 19704 1 104 . 1 1 50 50 ASN CA C 13 . 1 1 50 50 ASN HA H 1 1.21 0.02 . . . . . . . . . . 19704 1 105 . 1 1 51 51 LEU CA C 13 . 1 1 51 51 LEU HA H 1 1.23 0.02 . . . . . . . . . . 19704 1 106 . 1 1 52 52 ASN CA C 13 . 1 1 52 52 ASN HA H 1 1.19 0.02 . . . . . . . . . . 19704 1 107 . 1 1 53 53 CYS CA C 13 . 1 1 53 53 CYS HA H 1 1.19 0.02 . . . . . . . . . . 19704 1 108 . 1 1 54 54 CYS CA C 13 . 1 1 54 54 CYS HA H 1 1.18 0.02 . . . . . . . . . . 19704 1 109 . 1 1 58 58 ARG CA C 13 . 1 1 58 58 ARG HA H 1 1.16 0.02 . . . . . . . . . . 19704 1 110 . 1 1 59 59 CYS CA C 13 . 1 1 59 59 CYS HA H 1 1.18 0.02 . . . . . . . . . . 19704 1 111 . 1 1 61 61 ASN CA C 13 . 1 1 61 61 ASN HA H 1 1.22 0.02 . . . . . . . . . . 19704 1 112 . 1 1 13 13 THR CB C 13 . 1 1 13 13 THR HB H 1 1.29 0.03 . . . . . . . . . . 19704 1 113 . 1 1 14 14 THR CB C 13 . 1 1 14 14 THR HB H 1 1.27 0.02 . . . . . . . . . . 19704 1 114 . 1 1 16 16 THR CB C 13 . 1 1 16 16 THR HB H 1 1.27 0.03 . . . . . . . . . . 19704 1 115 . 1 1 21 21 THR CB C 13 . 1 1 21 21 THR HB H 1 1.31 0.03 . . . . . . . . . . 19704 1 116 . 1 1 34 34 THR CB C 13 . 1 1 34 34 THR HB H 1 1.33 0.03 . . . . . . . . . . 19704 1 117 . 1 1 35 35 ILE CB C 13 . 1 1 35 35 ILE HB H 1 1.29 0.03 . . . . . . . . . . 19704 1 118 . 1 1 36 36 ILE CB C 13 . 1 1 36 36 ILE HB H 1 1.30 0.03 . . . . . . . . . . 19704 1 119 . 1 1 45 45 VAL CB C 13 . 1 1 45 45 VAL HB H 1 1.38 0.03 . . . . . . . . . . 19704 1 120 . 1 1 49 49 VAL CB C 13 . 1 1 49 49 VAL HB H 1 1.35 0.03 . . . . . . . . . . 19704 1 121 . 1 1 56 56 THR CB C 13 . 1 1 56 56 THR HB H 1 1.27 0.02 . . . . . . . . . . 19704 1 122 . 1 1 19 19 GLY CA C 13 . 1 1 19 19 GLY HA H 1 1.33 0.03 . . . . . . . . . . 19704 1 123 . 1 1 33 33 GLY CA C 13 . 1 1 33 33 GLY HA H 1 1.45 0.04 . . . . . . . . . . 19704 1 124 . 1 1 39 39 GLY CA C 13 . 1 1 39 39 GLY HA H 1 1.27 0.03 . . . . . . . . . . 19704 1 125 . 1 1 41 41 GLY CA C 13 . 1 1 41 41 GLY HA H 1 1.22 0.03 . . . . . . . . . . 19704 1 126 . 1 1 48 48 GLY CA C 13 . 1 1 48 48 GLY HA H 1 1.33 0.04 . . . . . . . . . . 19704 1 127 . 1 1 1 1 LEU CB C 13 . 1 1 1 1 LEU HB H 1 1.27 0.03 . . . . . . . . . . 19704 1 128 . 1 1 2 2 GLU CB C 13 . 1 1 2 2 GLU HB H 1 1.55 0.05 . . . . . . . . . . 19704 1 129 . 1 1 3 3 CYS CB C 13 . 1 1 3 3 CYS HB H 1 1.17 0.05 . . . . . . . . . . 19704 1 130 . 1 1 4 4 HIS CB C 13 . 1 1 4 4 HIS HB H 1 1.16 0.02 . . . . . . . . . . 19704 1 131 . 1 1 5 5 ASN CB C 13 . 1 1 5 5 ASN HB H 1 1.22 0.04 . . . . . . . . . . 19704 1 132 . 1 1 6 6 GLN CB C 13 . 1 1 6 6 GLN HB H 1 1.23 0.02 . . . . . . . . . . 19704 1 133 . 1 1 7 7 GLN CB C 13 . 1 1 7 7 GLN HB H 1 1.75 0.07 . . . . . . . . . . 19704 1 134 . 1 1 8 8 SER CB C 13 . 1 1 8 8 SER HB H 1 1.31 0.03 . . . . . . . . . . 19704 1 135 . 1 1 9 9 SER CB C 13 . 1 1 9 9 SER HB H 1 1.41 0.04 . . . . . . . . . . 19704 1 136 . 1 1 10 10 GLN CB C 13 . 1 1 10 10 GLN HB H 1 1.31 0.02 . . . . . . . . . . 19704 1 137 . 1 1 11 11 PRO CB C 13 . 1 1 11 11 PRO HB H 1 1.32 0.03 . . . . . . . . . . 19704 1 138 . 1 1 12 12 PRO CB C 13 . 1 1 12 12 PRO HB H 1 1.61 0.06 . . . . . . . . . . 19704 1 139 . 1 1 15 15 LYS CB C 13 . 1 1 15 15 LYS HB H 1 1.44 0.04 . . . . . . . . . . 19704 1 140 . 1 1 18 18 SER CB C 13 . 1 1 18 18 SER HB H 1 1.60 0.06 . . . . . . . . . . 19704 1 141 . 1 1 20 20 GLU CB C 13 . 1 1 20 20 GLU HB H 1 1.29 0.03 . . . . . . . . . . 19704 1 142 . 1 1 22 22 ASN CB C 13 . 1 1 22 22 ASN HB H 1 1.34 0.03 . . . . . . . . . . 19704 1 143 . 1 1 23 23 CYS CB C 13 . 1 1 23 23 CYS HB H 1 1.21 0.02 . . . . . . . . . . 19704 1 144 . 1 1 24 24 TYR CB C 13 . 1 1 24 24 TYR HB H 1 1.22 0.02 . . . . . . . . . . 19704 1 145 . 1 1 25 25 LYS CB C 13 . 1 1 25 25 LYS HB H 1 1.35 0.03 . . . . . . . . . . 19704 1 146 . 1 1 26 26 LYS CB C 13 . 1 1 26 26 LYS HB H 1 1.79 0.08 . . . . . . . . . . 19704 1 147 . 1 1 27 27 TRP CB C 13 . 1 1 27 27 TRP HB H 1 1.24 0.02 . . . . . . . . . . 19704 1 148 . 1 1 28 28 TRP CB C 13 . 1 1 28 28 TRP HB H 1 1.21 0.04 . . . . . . . . . . 19704 1 149 . 1 1 29 29 SER CB C 13 . 1 1 29 29 SER HB H 1 1.50 0.05 . . . . . . . . . . 19704 1 150 . 1 1 30 30 ASP CB C 13 . 1 1 30 30 ASP HB H 1 1.41 0.04 . . . . . . . . . . 19704 1 151 . 1 1 31 31 HIS CB C 13 . 1 1 31 31 HIS HB H 1 1.51 0.04 . . . . . . . . . . 19704 1 152 . 1 1 32 32 ARG CB C 13 . 1 1 32 32 ARG HB H 1 1.60 0.06 . . . . . . . . . . 19704 1 153 . 1 1 37 37 GLU CB C 13 . 1 1 37 37 GLU HB H 1 1.30 0.03 . . . . . . . . . . 19704 1 154 . 1 1 38 38 ARG CB C 13 . 1 1 38 38 ARG HB H 1 1.18 0.02 . . . . . . . . . . 19704 1 155 . 1 1 40 40 CYS CB C 13 . 1 1 40 40 CYS HB H 1 1.22 0.02 . . . . . . . . . . 19704 1 156 . 1 1 42 42 CYS CB C 13 . 1 1 42 42 CYS HB H 1 1.19 0.02 . . . . . . . . . . 19704 1 157 . 1 1 43 43 PRO CB C 13 . 1 1 43 43 PRO HB H 1 1.35 0.03 . . . . . . . . . . 19704 1 158 . 1 1 44 44 LYS CB C 13 . 1 1 44 44 LYS HB H 1 1.57 0.05 . . . . . . . . . . 19704 1 159 . 1 1 46 46 LYS CB C 13 . 1 1 46 46 LYS HB H 1 1.49 0.04 . . . . . . . . . . 19704 1 160 . 1 1 47 47 PRO CB C 13 . 1 1 47 47 PRO HB H 1 1.48 0.04 . . . . . . . . . . 19704 1 161 . 1 1 50 50 ASN CB C 13 . 1 1 50 50 ASN HB H 1 1.35 0.03 . . . . . . . . . . 19704 1 162 . 1 1 51 51 LEU CB C 13 . 1 1 51 51 LEU HB H 1 1.34 0.03 . . . . . . . . . . 19704 1 163 . 1 1 52 52 ASN CB C 13 . 1 1 52 52 ASN HB H 1 1.40 0.04 . . . . . . . . . . 19704 1 164 . 1 1 53 53 CYS CB C 13 . 1 1 53 53 CYS HB H 1 1.17 0.02 . . . . . . . . . . 19704 1 165 . 1 1 54 54 CYS CB C 13 . 1 1 54 54 CYS HB H 1 1.18 0.02 . . . . . . . . . . 19704 1 166 . 1 1 55 55 ARG CB C 13 . 1 1 55 55 ARG HB H 1 1.37 0.03 . . . . . . . . . . 19704 1 167 . 1 1 57 57 ASP CB C 13 . 1 1 57 57 ASP HB H 1 1.27 0.02 . . . . . . . . . . 19704 1 168 . 1 1 58 58 ARG CB C 13 . 1 1 58 58 ARG HB H 1 1.25 0.04 . . . . . . . . . . 19704 1 169 . 1 1 59 59 CYS CB C 13 . 1 1 59 59 CYS HB H 1 1.19 0.03 . . . . . . . . . . 19704 1 170 . 1 1 60 60 ASN CB C 13 . 1 1 60 60 ASN HB H 1 1.23 0.03 . . . . . . . . . . 19704 1 171 . 1 1 61 61 ASN CB C 13 . 1 1 61 61 ASN HB H 1 1.33 0.03 . . . . . . . . . . 19704 1 172 . 1 1 2 2 GLU CG C 13 . 1 1 2 2 GLU HG H 1 1.65 0.06 . . . . . . . . . . 19704 1 173 . 1 1 6 6 GLN CG C 13 . 1 1 6 6 GLN HG H 1 1.20 0.04 . . . . . . . . . . 19704 1 174 . 1 1 7 7 GLN CG C 13 . 1 1 7 7 GLN HG H 1 1.93 0.09 . . . . . . . . . . 19704 1 175 . 1 1 10 10 GLN CG C 13 . 1 1 10 10 GLN HG H 1 1.68 0.07 . . . . . . . . . . 19704 1 176 . 1 1 11 11 PRO CG C 13 . 1 1 11 11 PRO HG H 1 1.36 0.04 . . . . . . . . . . 19704 1 177 . 1 1 12 12 PRO CG C 13 . 1 1 12 12 PRO HG H 1 1.88 0.09 . . . . . . . . . . 19704 1 178 . 1 1 15 15 LYS CG C 13 . 1 1 15 15 LYS HG H 1 1.60 0.05 . . . . . . . . . . 19704 1 179 . 1 1 20 20 GLU CG C 13 . 1 1 20 20 GLU HG H 1 1.36 0.04 . . . . . . . . . . 19704 1 180 . 1 1 25 25 LYS CG C 13 . 1 1 25 25 LYS HG H 1 1.45 0.04 . . . . . . . . . . 19704 1 181 . 1 1 26 26 LYS CG C 13 . 1 1 26 26 LYS HG H 1 1.81 0.08 . . . . . . . . . . 19704 1 182 . 1 1 32 32 ARG CG C 13 . 1 1 32 32 ARG HG H 1 1.69 0.07 . . . . . . . . . . 19704 1 183 . 1 1 35 35 ILE CG1 C 13 . 1 1 35 35 ILE HG1 H 1 1.45 0.04 . . . . . . . . . . 19704 1 184 . 1 1 36 36 ILE CG1 C 13 . 1 1 36 36 ILE HG1 H 1 1.46 0.05 . . . . . . . . . . 19704 1 185 . 1 1 37 37 GLU CG C 13 . 1 1 37 37 GLU HG H 1 1.34 0.04 . . . . . . . . . . 19704 1 186 . 1 1 38 38 ARG CG C 13 . 1 1 38 38 ARG HG H 1 1.24 0.02 . . . . . . . . . . 19704 1 187 . 1 1 43 43 PRO CG C 13 . 1 1 43 43 PRO HG H 1 1.45 0.04 . . . . . . . . . . 19704 1 188 . 1 1 44 44 LYS CG C 13 . 1 1 44 44 LYS HG H 1 2.04 0.09 . . . . . . . . . . 19704 1 189 . 1 1 47 47 PRO CG C 13 . 1 1 47 47 PRO HG H 1 1.52 0.05 . . . . . . . . . . 19704 1 190 . 1 1 55 55 ARG CG C 13 . 1 1 55 55 ARG HG H 1 1.57 0.05 . . . . . . . . . . 19704 1 191 . 1 1 58 58 ARG CG C 13 . 1 1 58 58 ARG HG H 1 1.26 0.02 . . . . . . . . . . 19704 1 192 . 1 1 11 11 PRO CD C 13 . 1 1 11 11 PRO HD H 1 1.29 0.02 . . . . . . . . . . 19704 1 193 . 1 1 12 12 PRO CD C 13 . 1 1 12 12 PRO HD H 1 1.38 0.04 . . . . . . . . . . 19704 1 194 . 1 1 15 15 LYS CD C 13 . 1 1 15 15 LYS HD H 1 1.98 0.09 . . . . . . . . . . 19704 1 195 . 1 1 25 25 LYS CD C 13 . 1 1 25 25 LYS HD H 1 2.00 0.02 . . . . . . . . . . 19704 1 196 . 1 1 26 26 LYS CD C 13 . 1 1 26 26 LYS HD H 1 1.88 0.09 . . . . . . . . . . 19704 1 197 . 1 1 32 32 ARG CD C 13 . 1 1 32 32 ARG HD H 1 1.66 0.06 . . . . . . . . . . 19704 1 198 . 1 1 38 38 ARG CD C 13 . 1 1 38 38 ARG HD H 1 1.22 0.02 . . . . . . . . . . 19704 1 199 . 1 1 43 43 PRO CD C 13 . 1 1 43 43 PRO HD H 1 1.25 0.02 . . . . . . . . . . 19704 1 200 . 1 1 44 44 LYS CD C 13 . 1 1 44 44 LYS HD H 1 2.05 0.09 . . . . . . . . . . 19704 1 201 . 1 1 46 46 LYS CD C 13 . 1 1 46 46 LYS HD H 1 2.01 0.09 . . . . . . . . . . 19704 1 202 . 1 1 47 47 PRO CD C 13 . 1 1 47 47 PRO HD H 1 1.38 0.03 . . . . . . . . . . 19704 1 203 . 1 1 55 55 ARG CD C 13 . 1 1 55 55 ARG HD H 1 1.62 0.06 . . . . . . . . . . 19704 1 204 . 1 1 58 58 ARG CD C 13 . 1 1 58 58 ARG HD H 1 1.38 0.04 . . . . . . . . . . 19704 1 205 . 1 1 15 15 LYS CE C 13 . 1 1 15 15 LYS HE H 1 2.09 0.09 . . . . . . . . . . 19704 1 206 . 1 1 25 25 LYS CE C 13 . 1 1 25 25 LYS HE H 1 1.87 0.09 . . . . . . . . . . 19704 1 207 . 1 1 26 26 LYS CE C 13 . 1 1 26 26 LYS HE H 1 1.75 0.07 . . . . . . . . . . 19704 1 208 . 1 1 44 44 LYS CE C 13 . 1 1 44 44 LYS HE H 1 2.29 0.09 . . . . . . . . . . 19704 1 209 . 1 1 46 46 LYS CE C 13 . 1 1 46 46 LYS HE H 1 1.98 0.09 . . . . . . . . . . 19704 1 210 . 1 1 1 1 LEU CD1 C 13 . 1 1 1 1 LEU HD1 H 1 2.52 0.09 . . . . . . . . . . 19704 1 211 . 1 1 13 13 THR CG2 C 13 . 1 1 13 13 THR HG2 H 1 2.53 0.09 . . . . . . . . . . 19704 1 212 . 1 1 14 14 THR CG2 C 13 . 1 1 14 14 THR HG2 H 1 2.54 0.09 . . . . . . . . . . 19704 1 213 . 1 1 16 16 THR CG2 C 13 . 1 1 16 16 THR HG2 H 1 2.52 0.09 . . . . . . . . . . 19704 1 214 . 1 1 21 21 THR CG2 C 13 . 1 1 21 21 THR HG2 H 1 2.52 0.09 . . . . . . . . . . 19704 1 215 . 1 1 34 34 THR CG2 C 13 . 1 1 34 34 THR HG2 H 1 2.55 0.09 . . . . . . . . . . 19704 1 216 . 1 1 35 35 ILE CG2 C 13 . 1 1 35 35 ILE HG2 H 1 2.51 0.09 . . . . . . . . . . 19704 1 217 . 1 1 35 35 ILE CD1 C 13 . 1 1 35 35 ILE HD1 H 1 2.07 0.06 . . . . . . . . . . 19704 1 218 . 1 1 36 36 ILE CG2 C 13 . 1 1 36 36 ILE HG2 H 1 2.54 0.09 . . . . . . . . . . 19704 1 219 . 1 1 36 36 ILE CD1 C 13 . 1 1 36 36 ILE HD1 H 1 2.22 0.08 . . . . . . . . . . 19704 1 220 . 1 1 45 45 VAL CG1 C 13 . 1 1 45 45 VAL HG1 H 1 2.59 0.09 . . . . . . . . . . 19704 1 221 . 1 1 45 45 VAL CG2 C 13 . 1 1 45 45 VAL HG2 H 1 2.60 0.09 . . . . . . . . . . 19704 1 222 . 1 1 49 49 VAL CG1 C 13 . 1 1 49 49 VAL HG1 H 1 2.56 0.09 . . . . . . . . . . 19704 1 223 . 1 1 49 49 VAL CG2 C 13 . 1 1 49 49 VAL HG2 H 1 2.52 0.09 . . . . . . . . . . 19704 1 224 . 1 1 51 51 LEU CD1 C 13 . 1 1 51 51 LEU HD1 H 1 2.41 0.09 . . . . . . . . . . 19704 1 225 . 1 1 56 56 THR CG2 C 13 . 1 1 56 56 THR HG2 H 1 2.55 0.09 . . . . . . . . . . 19704 1 stop_ save_ save_Theoretical_800_NOE_15NH_15NH2_13CH_13CH2_13CH3 _Theoretical_heteronucl_NOE_list.Sf_category theoretical_heteronucl_NOEs _Theoretical_heteronucl_NOE_list.Sf_framecode Theoretical_800_NOE_15NH_15NH2_13CH_13CH2_13CH3 _Theoretical_heteronucl_NOE_list.Entry_ID 19704 _Theoretical_heteronucl_NOE_list.ID 1 _Theoretical_heteronucl_NOE_list.Sample_condition_list_ID 1 _Theoretical_heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Theoretical_heteronucl_NOE_list.Spectrometer_frequency_1H 800153761 _Theoretical_heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Theoretical_heteronucl_NOE_list.NOE_ref_val 1 _Theoretical_heteronucl_NOE_list.NOE_ref_description . _Theoretical_heteronucl_NOE_list.Details 'calculated from ten 200 ps long MD trajectories using the AMBER ff99SBnmr1ILDN force field' _Theoretical_heteronucl_NOE_list.Text_data_format . _Theoretical_heteronucl_NOE_list.Text_data . loop_ _Theoretical_heteronucl_NOE.ID _Theoretical_heteronucl_NOE.Assembly_atom_ID_1 _Theoretical_heteronucl_NOE.Entity_assembly_ID_1 _Theoretical_heteronucl_NOE.Entity_ID_1 _Theoretical_heteronucl_NOE.Comp_index_ID_1 _Theoretical_heteronucl_NOE.Seq_ID_1 _Theoretical_heteronucl_NOE.Comp_ID_1 _Theoretical_heteronucl_NOE.Atom_ID_1 _Theoretical_heteronucl_NOE.Atom_type_1 _Theoretical_heteronucl_NOE.Atom_isotope_number_1 _Theoretical_heteronucl_NOE.Assembly_atom_ID_2 _Theoretical_heteronucl_NOE.Entity_assembly_ID_2 _Theoretical_heteronucl_NOE.Entity_ID_2 _Theoretical_heteronucl_NOE.Comp_index_ID_2 _Theoretical_heteronucl_NOE.Seq_ID_2 _Theoretical_heteronucl_NOE.Comp_ID_2 _Theoretical_heteronucl_NOE.Atom_ID_2 _Theoretical_heteronucl_NOE.Atom_type_2 _Theoretical_heteronucl_NOE.Atom_isotope_number_2 _Theoretical_heteronucl_NOE.Val _Theoretical_heteronucl_NOE.Val_err _Theoretical_heteronucl_NOE.Resonance_ID_1 _Theoretical_heteronucl_NOE.Resonance_ID_2 _Theoretical_heteronucl_NOE.Auth_entity_assembly_ID_1 _Theoretical_heteronucl_NOE.Auth_seq_ID_1 _Theoretical_heteronucl_NOE.Auth_comp_ID_1 _Theoretical_heteronucl_NOE.Auth_atom_ID_1 _Theoretical_heteronucl_NOE.Auth_entity_assembly_ID_2 _Theoretical_heteronucl_NOE.Auth_seq_ID_2 _Theoretical_heteronucl_NOE.Auth_comp_ID_2 _Theoretical_heteronucl_NOE.Auth_atom_ID_2 _Theoretical_heteronucl_NOE.Entry_ID _Theoretical_heteronucl_NOE.Theoretical_heteronucl_NOE_list_ID 1 . 1 1 2 2 GLU N N 15 . 1 1 2 2 GLU H H 1 0.79 0.02 . . . . . . . . . . 19704 1 2 . 1 1 3 3 CYS N N 15 . 1 1 3 3 CYS H H 1 0.80 0.02 . . . . . . . . . . 19704 1 3 . 1 1 4 4 HIS N N 15 . 1 1 4 4 HIS H H 1 0.80 0.02 . . . . . . . . . . 19704 1 4 . 1 1 5 5 ASN N N 15 . 1 1 5 5 ASN H H 1 0.80 0.02 . . . . . . . . . . 19704 1 5 . 1 1 6 6 GLN N N 15 . 1 1 6 6 GLN H H 1 0.79 0.02 . . . . . . . . . . 19704 1 6 . 1 1 7 7 GLN N N 15 . 1 1 7 7 GLN H H 1 0.76 0.02 . . . . . . . . . . 19704 1 7 . 1 1 8 8 SER N N 15 . 1 1 8 8 SER H H 1 0.66 0.03 . . . . . . . . . . 19704 1 8 . 1 1 9 9 SER N N 15 . 1 1 9 9 SER H H 1 0.45 0.05 . . . . . . . . . . 19704 1 9 . 1 1 10 10 GLN N N 15 . 1 1 10 10 GLN H H 1 0.51 0.05 . . . . . . . . . . 19704 1 10 . 1 1 13 13 THR N N 15 . 1 1 13 13 THR H H 1 0.77 0.02 . . . . . . . . . . 19704 1 11 . 1 1 14 14 THR N N 15 . 1 1 14 14 THR H H 1 0.79 0.02 . . . . . . . . . . 19704 1 12 . 1 1 15 15 LYS N N 15 . 1 1 15 15 LYS H H 1 0.78 0.02 . . . . . . . . . . 19704 1 13 . 1 1 16 16 THR N N 15 . 1 1 16 16 THR H H 1 0.79 0.02 . . . . . . . . . . 19704 1 14 . 1 1 17 17 CYS N N 15 . 1 1 17 17 CYS H H 1 0.78 0.02 . . . . . . . . . . 19704 1 15 . 1 1 18 18 SER N N 15 . 1 1 18 18 SER H H 1 0.66 0.04 . . . . . . . . . . 19704 1 16 . 1 1 19 19 GLY N N 15 . 1 1 19 19 GLY H H 1 0.74 0.02 . . . . . . . . . . 19704 1 17 . 1 1 20 20 GLU N N 15 . 1 1 20 20 GLU H H 1 0.75 0.02 . . . . . . . . . . 19704 1 18 . 1 1 21 21 THR N N 15 . 1 1 21 21 THR H H 1 0.78 0.02 . . . . . . . . . . 19704 1 19 . 1 1 22 22 ASN N N 15 . 1 1 22 22 ASN H H 1 0.77 0.02 . . . . . . . . . . 19704 1 20 . 1 1 23 23 CYS N N 15 . 1 1 23 23 CYS H H 1 0.80 0.02 . . . . . . . . . . 19704 1 21 . 1 1 24 24 TYR N N 15 . 1 1 24 24 TYR H H 1 0.80 0.02 . . . . . . . . . . 19704 1 22 . 1 1 25 25 LYS N N 15 . 1 1 25 25 LYS H H 1 0.80 0.02 . . . . . . . . . . 19704 1 23 . 1 1 26 26 LYS N N 15 . 1 1 26 26 LYS H H 1 0.80 0.02 . . . . . . . . . . 19704 1 24 . 1 1 27 27 TRP N N 15 . 1 1 27 27 TRP H H 1 0.80 0.02 . . . . . . . . . . 19704 1 25 . 1 1 28 28 TRP N N 15 . 1 1 28 28 TRP H H 1 0.80 0.02 . . . . . . . . . . 19704 1 26 . 1 1 29 29 SER N N 15 . 1 1 29 29 SER H H 1 0.78 0.02 . . . . . . . . . . 19704 1 27 . 1 1 30 30 ASP N N 15 . 1 1 30 30 ASP H H 1 0.60 0.04 . . . . . . . . . . 19704 1 28 . 1 1 32 32 ARG N N 15 . 1 1 32 32 ARG H H 1 0.61 0.04 . . . . . . . . . . 19704 1 29 . 1 1 33 33 GLY N N 15 . 1 1 33 33 GLY H H 1 0.56 0.04 . . . . . . . . . . 19704 1 30 . 1 1 34 34 THR N N 15 . 1 1 34 34 THR H H 1 0.55 0.04 . . . . . . . . . . 19704 1 31 . 1 1 35 35 ILE N N 15 . 1 1 35 35 ILE H H 1 0.76 0.02 . . . . . . . . . . 19704 1 32 . 1 1 36 36 ILE N N 15 . 1 1 36 36 ILE H H 1 0.79 0.02 . . . . . . . . . . 19704 1 33 . 1 1 37 37 GLU N N 15 . 1 1 37 37 GLU H H 1 0.79 0.02 . . . . . . . . . . 19704 1 34 . 1 1 38 38 ARG N N 15 . 1 1 38 38 ARG H H 1 0.80 0.02 . . . . . . . . . . 19704 1 35 . 1 1 39 39 GLY N N 15 . 1 1 39 39 GLY H H 1 0.80 0.02 . . . . . . . . . . 19704 1 36 . 1 1 40 40 CYS N N 15 . 1 1 40 40 CYS H H 1 0.80 0.02 . . . . . . . . . . 19704 1 37 . 1 1 41 41 GLY N N 15 . 1 1 41 41 GLY H H 1 0.80 0.02 . . . . . . . . . . 19704 1 38 . 1 1 42 42 CYS N N 15 . 1 1 42 42 CYS H H 1 0.79 0.02 . . . . . . . . . . 19704 1 39 . 1 1 44 44 LYS N N 15 . 1 1 44 44 LYS H H 1 0.77 0.02 . . . . . . . . . . 19704 1 40 . 1 1 45 45 VAL N N 15 . 1 1 45 45 VAL H H 1 0.75 0.02 . . . . . . . . . . 19704 1 41 . 1 1 46 46 LYS N N 15 . 1 1 46 46 LYS H H 1 0.75 0.02 . . . . . . . . . . 19704 1 42 . 1 1 48 48 GLY N N 15 . 1 1 48 48 GLY H H 1 0.72 0.03 . . . . . . . . . . 19704 1 43 . 1 1 49 49 VAL N N 15 . 1 1 49 49 VAL H H 1 0.77 0.02 . . . . . . . . . . 19704 1 44 . 1 1 50 50 ASN N N 15 . 1 1 50 50 ASN H H 1 0.78 0.02 . . . . . . . . . . 19704 1 45 . 1 1 51 51 LEU N N 15 . 1 1 51 51 LEU H H 1 0.80 0.02 . . . . . . . . . . 19704 1 46 . 1 1 52 52 ASN N N 15 . 1 1 52 52 ASN H H 1 0.80 0.02 . . . . . . . . . . 19704 1 47 . 1 1 53 53 CYS N N 15 . 1 1 53 53 CYS H H 1 0.80 0.02 . . . . . . . . . . 19704 1 48 . 1 1 54 54 CYS N N 15 . 1 1 54 54 CYS H H 1 0.79 0.02 . . . . . . . . . . 19704 1 49 . 1 1 55 55 ARG N N 15 . 1 1 55 55 ARG H H 1 0.76 0.02 . . . . . . . . . . 19704 1 50 . 1 1 56 56 THR N N 15 . 1 1 56 56 THR H H 1 0.74 0.03 . . . . . . . . . . 19704 1 51 . 1 1 57 57 ASP N N 15 . 1 1 57 57 ASP H H 1 0.79 0.02 . . . . . . . . . . 19704 1 52 . 1 1 58 58 ARG N N 15 . 1 1 58 58 ARG H H 1 0.79 0.02 . . . . . . . . . . 19704 1 53 . 1 1 59 59 CYS N N 15 . 1 1 59 59 CYS H H 1 0.80 0.02 . . . . . . . . . . 19704 1 54 . 1 1 60 60 ASN N N 15 . 1 1 60 60 ASN H H 1 0.80 0.02 . . . . . . . . . . 19704 1 55 . 1 1 61 61 CAS N N 15 . 1 1 61 61 CAS H H 1 0.78 0.02 . . . . . . . . . . 19704 1 56 . 1 1 27 27 TRP NE1 N 15 . 1 1 27 27 TRP HE1 H 1 0.76 0.02 . . . . . . . . . . 19704 1 57 . 1 1 28 28 TRP NE1 N 15 . 1 1 28 28 TRP HE1 H 1 0.71 0.03 . . . . . . . . . . 19704 1 58 . 1 1 32 32 ARG NE N 15 . 1 1 32 32 ARG HE H 1 0.04 0.10 . . . . . . . . . . 19704 1 59 . 1 1 38 38 ARG NE N 15 . 1 1 38 38 ARG HE H 1 0.74 0.03 . . . . . . . . . . 19704 1 60 . 1 1 55 55 ARG NE N 15 . 1 1 55 55 ARG HE H 1 -0.63 0.18 . . . . . . . . . . 19704 1 61 . 1 1 58 58 ARG NE N 15 . 1 1 58 58 ARG HE H 1 0.32 0.07 . . . . . . . . . . 19704 1 62 . 1 1 1 1 LEU CA C 13 . 1 1 1 1 LEU HA H 1 1.21 0.02 . . . . . . . . . . 19704 1 63 . 1 1 2 2 GLU CA C 13 . 1 1 2 2 GLU HA H 1 1.18 0.01 . . . . . . . . . . 19704 1 64 . 1 1 3 3 CYS CA C 13 . 1 1 3 3 CYS HA H 1 1.16 0.01 . . . . . . . . . . 19704 1 65 . 1 1 4 4 HIS CA C 13 . 1 1 4 4 HIS HA H 1 1.17 0.01 . . . . . . . . . . 19704 1 66 . 1 1 6 6 GLN CA C 13 . 1 1 6 6 GLN HA H 1 1.20 0.02 . . . . . . . . . . 19704 1 67 . 1 1 8 8 SER CA C 13 . 1 1 8 8 SER HA H 1 1.40 0.03 . . . . . . . . . . 19704 1 68 . 1 1 10 10 GLN CA C 13 . 1 1 10 10 GLN HA H 1 1.23 0.02 . . . . . . . . . . 19704 1 69 . 1 1 11 11 PRO CA C 13 . 1 1 11 11 PRO HA H 1 1.31 0.02 . . . . . . . . . . 19704 1 70 . 1 1 12 12 PRO CA C 13 . 1 1 12 12 PRO HA H 1 1.21 0.02 . . . . . . . . . . 19704 1 71 . 1 1 14 14 THR CA C 13 . 1 1 14 14 THR HA H 1 1.19 0.02 . . . . . . . . . . 19704 1 72 . 1 1 16 16 THR CA C 13 . 1 1 16 16 THR HA H 1 1.18 0.01 . . . . . . . . . . 19704 1 73 . 1 1 18 18 SER CA C 13 . 1 1 18 18 SER HA H 1 1.31 0.03 . . . . . . . . . . 19704 1 74 . 1 1 21 21 THR CA C 13 . 1 1 21 21 THR HA H 1 1.27 0.02 . . . . . . . . . . 19704 1 75 . 1 1 22 22 ASN CA C 13 . 1 1 22 22 ASN HA H 1 1.19 0.01 . . . . . . . . . . 19704 1 76 . 1 1 23 23 CYS CA C 13 . 1 1 23 23 CYS HA H 1 1.16 0.01 . . . . . . . . . . 19704 1 77 . 1 1 24 24 TYR CA C 13 . 1 1 24 24 TYR HA H 1 1.16 0.01 . . . . . . . . . . 19704 1 78 . 1 1 25 25 LYS CA C 13 . 1 1 25 25 LYS HA H 1 1.17 0.01 . . . . . . . . . . 19704 1 79 . 1 1 26 26 LYS CA C 13 . 1 1 26 26 LYS HA H 1 1.22 0.02 . . . . . . . . . . 19704 1 80 . 1 1 27 27 TRP CA C 13 . 1 1 27 27 TRP HA H 1 1.17 0.01 . . . . . . . . . . 19704 1 81 . 1 1 29 29 SER CA C 13 . 1 1 29 29 SER HA H 1 1.28 0.02 . . . . . . . . . . 19704 1 82 . 1 1 31 31 HIS CA C 13 . 1 1 31 31 HIS HA H 1 1.36 0.03 . . . . . . . . . . 19704 1 83 . 1 1 32 32 ARG CA C 13 . 1 1 32 32 ARG HA H 1 1.43 0.04 . . . . . . . . . . 19704 1 84 . 1 1 35 35 ILE CA C 13 . 1 1 35 35 ILE HA H 1 1.20 0.02 . . . . . . . . . . 19704 1 85 . 1 1 36 36 ILE CA C 13 . 1 1 36 36 ILE HA H 1 1.17 0.01 . . . . . . . . . . 19704 1 86 . 1 1 37 37 GLU CA C 13 . 1 1 37 37 GLU HA H 1 1.18 0.01 . . . . . . . . . . 19704 1 87 . 1 1 40 40 CYS CA C 13 . 1 1 40 40 CYS HA H 1 1.17 0.01 . . . . . . . . . . 19704 1 88 . 1 1 42 42 CYS CA C 13 . 1 1 42 42 CYS HA H 1 1.17 0.01 . . . . . . . . . . 19704 1 89 . 1 1 43 43 PRO CA C 13 . 1 1 43 43 PRO HA H 1 1.20 0.02 . . . . . . . . . . 19704 1 90 . 1 1 44 44 LYS CA C 13 . 1 1 44 44 LYS HA H 1 1.22 0.02 . . . . . . . . . . 19704 1 91 . 1 1 45 45 VAL CA C 13 . 1 1 45 45 VAL HA H 1 1.22 0.02 . . . . . . . . . . 19704 1 92 . 1 1 46 46 LYS CA C 13 . 1 1 46 46 LYS HA H 1 1.35 0.03 . . . . . . . . . . 19704 1 93 . 1 1 47 47 PRO CA C 13 . 1 1 47 47 PRO HA H 1 1.31 0.02 . . . . . . . . . . 19704 1 94 . 1 1 49 49 VAL CA C 13 . 1 1 49 49 VAL HA H 1 1.19 0.02 . . . . . . . . . . 19704 1 95 . 1 1 50 50 ASN CA C 13 . 1 1 50 50 ASN HA H 1 1.20 0.02 . . . . . . . . . . 19704 1 96 . 1 1 51 51 LEU CA C 13 . 1 1 51 51 LEU HA H 1 1.18 0.01 . . . . . . . . . . 19704 1 97 . 1 1 52 52 ASN CA C 13 . 1 1 52 52 ASN HA H 1 1.17 0.01 . . . . . . . . . . 19704 1 98 . 1 1 53 53 CYS CA C 13 . 1 1 53 53 CYS HA H 1 1.17 0.01 . . . . . . . . . . 19704 1 99 . 1 1 54 54 CYS CA C 13 . 1 1 54 54 CYS HA H 1 1.17 0.01 . . . . . . . . . . 19704 1 100 . 1 1 58 58 ARG CA C 13 . 1 1 58 58 ARG HA H 1 1.17 0.01 . . . . . . . . . . 19704 1 101 . 1 1 59 59 CYS CA C 13 . 1 1 59 59 CYS HA H 1 1.16 0.01 . . . . . . . . . . 19704 1 102 . 1 1 61 61 ASN CA C 13 . 1 1 61 61 ASN HA H 1 1.29 0.02 . . . . . . . . . . 19704 1 103 . 1 1 13 13 THR CB C 13 . 1 1 13 13 THR HB H 1 1.23 0.02 . . . . . . . . . . 19704 1 104 . 1 1 14 14 THR CB C 13 . 1 1 14 14 THR HB H 1 1.26 0.03 . . . . . . . . . . 19704 1 105 . 1 1 16 16 THR CB C 13 . 1 1 16 16 THR HB H 1 1.74 0.06 . . . . . . . . . . 19704 1 106 . 1 1 21 21 THR CB C 13 . 1 1 21 21 THR HB H 1 1.40 0.03 . . . . . . . . . . 19704 1 107 . 1 1 34 34 THR CB C 13 . 1 1 34 34 THR HB H 1 1.43 0.03 . . . . . . . . . . 19704 1 108 . 1 1 35 35 ILE CB C 13 . 1 1 35 35 ILE HB H 1 1.20 0.02 . . . . . . . . . . 19704 1 109 . 1 1 36 36 ILE CB C 13 . 1 1 36 36 ILE HB H 1 1.19 0.02 . . . . . . . . . . 19704 1 110 . 1 1 45 45 VAL CB C 13 . 1 1 45 45 VAL HB H 1 1.25 0.02 . . . . . . . . . . 19704 1 111 . 1 1 49 49 VAL CB C 13 . 1 1 49 49 VAL HB H 1 1.25 0.02 . . . . . . . . . . 19704 1 112 . 1 1 56 56 THR CB C 13 . 1 1 56 56 THR HB H 1 1.69 0.06 . . . . . . . . . . 19704 1 113 . 1 1 19 19 GLY CA C 13 . 1 1 19 19 GLY HA H 1 1.21 0.02 . . . . . . . . . . 19704 1 114 . 1 1 33 33 GLY CA C 13 . 1 1 33 33 GLY HA H 1 1.41 0.03 . . . . . . . . . . 19704 1 115 . 1 1 39 39 GLY CA C 13 . 1 1 39 39 GLY HA H 1 1.16 0.01 . . . . . . . . . . 19704 1 116 . 1 1 41 41 GLY CA C 13 . 1 1 41 41 GLY HA H 1 1.17 0.01 . . . . . . . . . . 19704 1 117 . 1 1 48 48 GLY CA C 13 . 1 1 48 48 GLY HA H 1 1.31 0.02 . . . . . . . . . . 19704 1 118 . 1 1 1 1 LEU CB C 13 . 1 1 1 1 LEU HB H 1 1.27 0.02 . . . . . . . . . . 19704 1 119 . 1 1 2 2 GLU CB C 13 . 1 1 2 2 GLU HB H 1 1.28 0.03 . . . . . . . . . . 19704 1 120 . 1 1 3 3 CYS CB C 13 . 1 1 3 3 CYS HB H 1 1.17 0.01 . . . . . . . . . . 19704 1 121 . 1 1 4 4 HIS CB C 13 . 1 1 4 4 HIS HB H 1 1.20 0.02 . . . . . . . . . . 19704 1 122 . 1 1 5 5 ASN CB C 13 . 1 1 5 5 ASN HB H 1 1.28 0.02 . . . . . . . . . . 19704 1 123 . 1 1 6 6 GLN CB C 13 . 1 1 6 6 GLN HB H 1 1.18 0.02 . . . . . . . . . . 19704 1 124 . 1 1 7 7 GLN CB C 13 . 1 1 7 7 GLN HB H 1 1.45 0.04 . . . . . . . . . . 19704 1 125 . 1 1 8 8 SER CB C 13 . 1 1 8 8 SER HB H 1 1.65 0.05 . . . . . . . . . . 19704 1 126 . 1 1 9 9 SER CB C 13 . 1 1 9 9 SER HB H 1 1.73 0.06 . . . . . . . . . . 19704 1 127 . 1 1 10 10 GLN CB C 13 . 1 1 10 10 GLN HB H 1 1.43 0.04 . . . . . . . . . . 19704 1 128 . 1 1 11 11 PRO CB C 13 . 1 1 11 11 PRO HB H 1 1.29 0.03 . . . . . . . . . . 19704 1 129 . 1 1 12 12 PRO CB C 13 . 1 1 12 12 PRO HB H 1 1.27 0.03 . . . . . . . . . . 19704 1 130 . 1 1 15 15 LYS CB C 13 . 1 1 15 15 LYS HB H 1 1.44 0.03 . . . . . . . . . . 19704 1 131 . 1 1 18 18 SER CB C 13 . 1 1 18 18 SER HB H 1 1.90 0.07 . . . . . . . . . . 19704 1 132 . 1 1 20 20 GLU CB C 13 . 1 1 20 20 GLU HB H 1 1.21 0.02 . . . . . . . . . . 19704 1 133 . 1 1 22 22 ASN CB C 13 . 1 1 22 22 ASN HB H 1 1.21 0.02 . . . . . . . . . . 19704 1 134 . 1 1 23 23 CYS CB C 13 . 1 1 23 23 CYS HB H 1 1.17 0.01 . . . . . . . . . . 19704 1 135 . 1 1 24 24 TYR CB C 13 . 1 1 24 24 TYR HB H 1 1.16 0.01 . . . . . . . . . . 19704 1 136 . 1 1 25 25 LYS CB C 13 . 1 1 25 25 LYS HB H 1 1.19 0.01 . . . . . . . . . . 19704 1 137 . 1 1 26 26 LYS CB C 13 . 1 1 26 26 LYS HB H 1 1.66 0.05 . . . . . . . . . . 19704 1 138 . 1 1 27 27 TRP CB C 13 . 1 1 27 27 TRP HB H 1 1.18 0.01 . . . . . . . . . . 19704 1 139 . 1 1 28 28 TRP CB C 13 . 1 1 28 28 TRP HB H 1 1.20 0.02 . . . . . . . . . . 19704 1 140 . 1 1 29 29 SER CB C 13 . 1 1 29 29 SER HB H 1 1.71 0.06 . . . . . . . . . . 19704 1 141 . 1 1 30 30 ASP CB C 13 . 1 1 30 30 ASP HB H 1 1.44 0.03 . . . . . . . . . . 19704 1 142 . 1 1 31 31 HIS CB C 13 . 1 1 31 31 HIS HB H 1 1.43 0.03 . . . . . . . . . . 19704 1 143 . 1 1 32 32 ARG CB C 13 . 1 1 32 32 ARG HB H 1 1.61 0.05 . . . . . . . . . . 19704 1 144 . 1 1 37 37 GLU CB C 13 . 1 1 37 37 GLU HB H 1 1.67 0.07 . . . . . . . . . . 19704 1 145 . 1 1 38 38 ARG CB C 13 . 1 1 38 38 ARG HB H 1 1.17 0.01 . . . . . . . . . . 19704 1 146 . 1 1 40 40 CYS CB C 13 . 1 1 40 40 CYS HB H 1 1.18 0.01 . . . . . . . . . . 19704 1 147 . 1 1 42 42 CYS CB C 13 . 1 1 42 42 CYS HB H 1 1.17 0.01 . . . . . . . . . . 19704 1 148 . 1 1 43 43 PRO CB C 13 . 1 1 43 43 PRO HB H 1 1.25 0.02 . . . . . . . . . . 19704 1 149 . 1 1 44 44 LYS CB C 13 . 1 1 44 44 LYS HB H 1 1.71 0.06 . . . . . . . . . . 19704 1 150 . 1 1 46 46 LYS CB C 13 . 1 1 46 46 LYS HB H 1 1.63 0.05 . . . . . . . . . . 19704 1 151 . 1 1 47 47 PRO CB C 13 . 1 1 47 47 PRO HB H 1 1.32 0.03 . . . . . . . . . . 19704 1 152 . 1 1 50 50 ASN CB C 13 . 1 1 50 50 ASN HB H 1 1.26 0.02 . . . . . . . . . . 19704 1 153 . 1 1 51 51 LEU CB C 13 . 1 1 51 51 LEU HB H 1 1.27 0.02 . . . . . . . . . . 19704 1 154 . 1 1 52 52 ASN CB C 13 . 1 1 52 52 ASN HB H 1 1.22 0.02 . . . . . . . . . . 19704 1 155 . 1 1 53 53 CYS CB C 13 . 1 1 53 53 CYS HB H 1 1.17 0.01 . . . . . . . . . . 19704 1 156 . 1 1 54 54 CYS CB C 13 . 1 1 54 54 CYS HB H 1 1.17 0.01 . . . . . . . . . . 19704 1 157 . 1 1 55 55 ARG CB C 13 . 1 1 55 55 ARG HB H 1 1.45 0.04 . . . . . . . . . . 19704 1 158 . 1 1 57 57 ASP CB C 13 . 1 1 57 57 ASP HB H 1 1.28 0.02 . . . . . . . . . . 19704 1 159 . 1 1 58 58 ARG CB C 13 . 1 1 58 58 ARG HB H 1 1.18 0.02 . . . . . . . . . . 19704 1 160 . 1 1 59 59 CYS CB C 13 . 1 1 59 59 CYS HB H 1 1.17 0.01 . . . . . . . . . . 19704 1 161 . 1 1 60 60 ASN CB C 13 . 1 1 60 60 ASN HB H 1 1.17 0.01 . . . . . . . . . . 19704 1 162 . 1 1 61 61 ASN CB C 13 . 1 1 61 61 ASN HB H 1 1.27 0.02 . . . . . . . . . . 19704 1 163 . 1 1 2 2 GLU CG C 13 . 1 1 2 2 GLU HG H 1 1.29 0.03 . . . . . . . . . . 19704 1 164 . 1 1 6 6 GLN CG C 13 . 1 1 6 6 GLN HG H 1 1.19 0.02 . . . . . . . . . . 19704 1 165 . 1 1 7 7 GLN CG C 13 . 1 1 7 7 GLN HG H 1 1.50 0.04 . . . . . . . . . . 19704 1 166 . 1 1 10 10 GLN CG C 13 . 1 1 10 10 GLN HG H 1 1.49 0.05 . . . . . . . . . . 19704 1 167 . 1 1 11 11 PRO CG C 13 . 1 1 11 11 PRO HG H 1 1.42 0.03 . . . . . . . . . . 19704 1 168 . 1 1 12 12 PRO CG C 13 . 1 1 12 12 PRO HG H 1 1.41 0.16 . . . . . . . . . . 19704 1 169 . 1 1 15 15 LYS CG C 13 . 1 1 15 15 LYS HG H 1 1.64 0.05 . . . . . . . . . . 19704 1 170 . 1 1 20 20 GLU CG C 13 . 1 1 20 20 GLU HG H 1 1.23 0.02 . . . . . . . . . . 19704 1 171 . 1 1 25 25 LYS CG C 13 . 1 1 25 25 LYS HG H 1 1.25 0.02 . . . . . . . . . . 19704 1 172 . 1 1 26 26 LYS CG C 13 . 1 1 26 26 LYS HG H 1 1.63 0.05 . . . . . . . . . . 19704 1 173 . 1 1 32 32 ARG CG C 13 . 1 1 32 32 ARG HG H 1 1.71 0.12 . . . . . . . . . . 19704 1 174 . 1 1 35 35 ILE CG1 C 13 . 1 1 35 35 ILE HG1 H 1 1.22 0.02 . . . . . . . . . . 19704 1 175 . 1 1 36 36 ILE CG1 C 13 . 1 1 36 36 ILE HG1 H 1 1.46 0.05 . . . . . . . . . . 19704 1 176 . 1 1 37 37 GLU CG C 13 . 1 1 37 37 GLU HG H 1 1.68 0.07 . . . . . . . . . . 19704 1 177 . 1 1 38 38 ARG CG C 13 . 1 1 38 38 ARG HG H 1 1.17 0.01 . . . . . . . . . . 19704 1 178 . 1 1 43 43 PRO CG C 13 . 1 1 43 43 PRO HG H 1 1.26 0.02 . . . . . . . . . . 19704 1 179 . 1 1 44 44 LYS CG C 13 . 1 1 44 44 LYS HG H 1 1.93 0.07 . . . . . . . . . . 19704 1 180 . 1 1 47 47 PRO CG C 13 . 1 1 47 47 PRO HG H 1 1.39 0.04 . . . . . . . . . . 19704 1 181 . 1 1 55 55 ARG CG C 13 . 1 1 55 55 ARG HG H 1 1.55 0.05 . . . . . . . . . . 19704 1 182 . 1 1 58 58 ARG CG C 13 . 1 1 58 58 ARG HG H 1 1.21 0.02 . . . . . . . . . . 19704 1 183 . 1 1 11 11 PRO CD C 13 . 1 1 11 11 PRO HD H 1 1.26 0.02 . . . . . . . . . . 19704 1 184 . 1 1 12 12 PRO CD C 13 . 1 1 12 12 PRO HD H 1 1.20 0.02 . . . . . . . . . . 19704 1 185 . 1 1 15 15 LYS CD C 13 . 1 1 15 15 LYS HD H 1 1.87 0.07 . . . . . . . . . . 19704 1 186 . 1 1 25 25 LYS CD C 13 . 1 1 25 25 LYS HD H 1 1.60 0.05 . . . . . . . . . . 19704 1 187 . 1 1 26 26 LYS CD C 13 . 1 1 26 26 LYS HD H 1 2.08 0.08 . . . . . . . . . . 19704 1 188 . 1 1 32 32 ARG CD C 13 . 1 1 32 32 ARG HD H 1 1.61 0.05 . . . . . . . . . . 19704 1 189 . 1 1 38 38 ARG CD C 13 . 1 1 38 38 ARG HD H 1 1.17 0.01 . . . . . . . . . . 19704 1 190 . 1 1 43 43 PRO CD C 13 . 1 1 43 43 PRO HD H 1 1.18 0.02 . . . . . . . . . . 19704 1 191 . 1 1 44 44 LYS CD C 13 . 1 1 44 44 LYS HD H 1 2.12 0.09 . . . . . . . . . . 19704 1 192 . 1 1 46 46 LYS CD C 13 . 1 1 46 46 LYS HD H 1 2.10 0.08 . . . . . . . . . . 19704 1 193 . 1 1 47 47 PRO CD C 13 . 1 1 47 47 PRO HD H 1 1.35 0.03 . . . . . . . . . . 19704 1 194 . 1 1 55 55 ARG CD C 13 . 1 1 55 55 ARG HD H 1 1.58 0.05 . . . . . . . . . . 19704 1 195 . 1 1 58 58 ARG CD C 13 . 1 1 58 58 ARG HD H 1 1.28 0.04 . . . . . . . . . . 19704 1 196 . 1 1 15 15 LYS CE C 13 . 1 1 15 15 LYS HE H 1 2.07 0.08 . . . . . . . . . . 19704 1 197 . 1 1 25 25 LYS CE C 13 . 1 1 25 25 LYS HE H 1 1.59 0.05 . . . . . . . . . . 19704 1 198 . 1 1 26 26 LYS CE C 13 . 1 1 26 26 LYS HE H 1 2.06 0.09 . . . . . . . . . . 19704 1 199 . 1 1 44 44 LYS CE C 13 . 1 1 44 44 LYS HE H 1 2.37 0.10 . . . . . . . . . . 19704 1 200 . 1 1 46 46 LYS CE C 13 . 1 1 46 46 LYS HE H 1 2.23 0.09 . . . . . . . . . . 19704 1 201 . 1 1 1 1 LEU CD1 C 13 . 1 1 1 1 LEU HD1 H 1 2.36 0.10 . . . . . . . . . . 19704 1 202 . 1 1 13 13 THR CG2 C 13 . 1 1 13 13 THR HG2 H 1 2.30 0.10 . . . . . . . . . . 19704 1 203 . 1 1 14 14 THR CG2 C 13 . 1 1 14 14 THR HG2 H 1 1.93 0.08 . . . . . . . . . . 19704 1 204 . 1 1 16 16 THR CG2 C 13 . 1 1 16 16 THR HG2 H 1 2.27 0.10 . . . . . . . . . . 19704 1 205 . 1 1 21 21 THR CG2 C 13 . 1 1 21 21 THR HG2 H 1 1.95 0.07 . . . . . . . . . . 19704 1 206 . 1 1 34 34 THR CG2 C 13 . 1 1 34 34 THR HG2 H 1 2.08 0.08 . . . . . . . . . . 19704 1 207 . 1 1 35 35 ILE CG2 C 13 . 1 1 35 35 ILE HG2 H 1 2.14 0.09 . . . . . . . . . . 19704 1 208 . 1 1 35 35 ILE CD1 C 13 . 1 1 35 35 ILE HD1 H 1 2.30 0.10 . . . . . . . . . . 19704 1 209 . 1 1 36 36 ILE CG2 C 13 . 1 1 36 36 ILE HG2 H 1 2.51 0.11 . . . . . . . . . . 19704 1 210 . 1 1 36 36 ILE CD1 C 13 . 1 1 36 36 ILE HD1 H 1 2.44 0.11 . . . . . . . . . . 19704 1 211 . 1 1 45 45 VAL CG1 C 13 . 1 1 45 45 VAL HG1 H 1 2.38 0.10 . . . . . . . . . . 19704 1 212 . 1 1 45 45 VAL CG2 C 13 . 1 1 45 45 VAL HG2 H 1 2.40 0.11 . . . . . . . . . . 19704 1 213 . 1 1 49 49 VAL CG1 C 13 . 1 1 49 49 VAL HG1 H 1 2.37 0.10 . . . . . . . . . . 19704 1 214 . 1 1 49 49 VAL CG2 C 13 . 1 1 49 49 VAL HG2 H 1 2.27 0.11 . . . . . . . . . . 19704 1 215 . 1 1 51 51 LEU CD1 C 13 . 1 1 51 51 LEU HD1 H 1 2.19 0.09 . . . . . . . . . . 19704 1 216 . 1 1 56 56 THR CG2 C 13 . 1 1 56 56 THR HG2 H 1 2.22 0.09 . . . . . . . . . . 19704 1 stop_ save_ save_Theoretical_800_NOE_15NH_15NH2_13CH_13CH2_13CH3_2 _Theoretical_heteronucl_NOE_list.Sf_category theoretical_heteronucl_NOEs _Theoretical_heteronucl_NOE_list.Sf_framecode Theoretical_800_NOE_15NH_15NH2_13CH_13CH2_13CH3_2 _Theoretical_heteronucl_NOE_list.Entry_ID 19704 _Theoretical_heteronucl_NOE_list.ID 2 _Theoretical_heteronucl_NOE_list.Sample_condition_list_ID 1 _Theoretical_heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Theoretical_heteronucl_NOE_list.Spectrometer_frequency_1H 800153761 _Theoretical_heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Theoretical_heteronucl_NOE_list.NOE_ref_val 1 _Theoretical_heteronucl_NOE_list.NOE_ref_description . _Theoretical_heteronucl_NOE_list.Details 'calculated from ten 200 ps long MD trajectories using the CHARMM36 force field' _Theoretical_heteronucl_NOE_list.Text_data_format . _Theoretical_heteronucl_NOE_list.Text_data . loop_ _Theoretical_heteronucl_NOE.ID _Theoretical_heteronucl_NOE.Assembly_atom_ID_1 _Theoretical_heteronucl_NOE.Entity_assembly_ID_1 _Theoretical_heteronucl_NOE.Entity_ID_1 _Theoretical_heteronucl_NOE.Comp_index_ID_1 _Theoretical_heteronucl_NOE.Seq_ID_1 _Theoretical_heteronucl_NOE.Comp_ID_1 _Theoretical_heteronucl_NOE.Atom_ID_1 _Theoretical_heteronucl_NOE.Atom_type_1 _Theoretical_heteronucl_NOE.Atom_isotope_number_1 _Theoretical_heteronucl_NOE.Assembly_atom_ID_2 _Theoretical_heteronucl_NOE.Entity_assembly_ID_2 _Theoretical_heteronucl_NOE.Entity_ID_2 _Theoretical_heteronucl_NOE.Comp_index_ID_2 _Theoretical_heteronucl_NOE.Seq_ID_2 _Theoretical_heteronucl_NOE.Comp_ID_2 _Theoretical_heteronucl_NOE.Atom_ID_2 _Theoretical_heteronucl_NOE.Atom_type_2 _Theoretical_heteronucl_NOE.Atom_isotope_number_2 _Theoretical_heteronucl_NOE.Val _Theoretical_heteronucl_NOE.Val_err _Theoretical_heteronucl_NOE.Resonance_ID_1 _Theoretical_heteronucl_NOE.Resonance_ID_2 _Theoretical_heteronucl_NOE.Auth_entity_assembly_ID_1 _Theoretical_heteronucl_NOE.Auth_seq_ID_1 _Theoretical_heteronucl_NOE.Auth_comp_ID_1 _Theoretical_heteronucl_NOE.Auth_atom_ID_1 _Theoretical_heteronucl_NOE.Auth_entity_assembly_ID_2 _Theoretical_heteronucl_NOE.Auth_seq_ID_2 _Theoretical_heteronucl_NOE.Auth_comp_ID_2 _Theoretical_heteronucl_NOE.Auth_atom_ID_2 _Theoretical_heteronucl_NOE.Entry_ID _Theoretical_heteronucl_NOE.Theoretical_heteronucl_NOE_list_ID 1 . 1 1 2 2 GLU N N 15 . 1 1 2 2 GLU H H 1 0.78 0.02 . . . . . . . . . . 19704 2 2 . 1 1 3 3 CYS N N 15 . 1 1 3 3 CYS H H 1 0.80 0.02 . . . . . . . . . . 19704 2 3 . 1 1 4 4 HIS N N 15 . 1 1 4 4 HIS H H 1 0.80 0.02 . . . . . . . . . . 19704 2 4 . 1 1 5 5 ASN N N 15 . 1 1 5 5 ASN H H 1 0.79 0.02 . . . . . . . . . . 19704 2 5 . 1 1 6 6 GLN N N 15 . 1 1 6 6 GLN H H 1 0.77 0.02 . . . . . . . . . . 19704 2 6 . 1 1 7 7 GLN N N 15 . 1 1 7 7 GLN H H 1 0.75 0.02 . . . . . . . . . . 19704 2 7 . 1 1 8 8 SER N N 15 . 1 1 8 8 SER H H 1 0.70 0.03 . . . . . . . . . . 19704 2 8 . 1 1 9 9 SER N N 15 . 1 1 9 9 SER H H 1 0.70 0.03 . . . . . . . . . . 19704 2 9 . 1 1 10 10 GLN N N 15 . 1 1 10 10 GLN H H 1 0.71 0.03 . . . . . . . . . . 19704 2 10 . 1 1 13 13 THR N N 15 . 1 1 13 13 THR H H 1 0.77 0.02 . . . . . . . . . . 19704 2 11 . 1 1 14 14 THR N N 15 . 1 1 14 14 THR H H 1 0.77 0.02 . . . . . . . . . . 19704 2 12 . 1 1 15 15 LYS N N 15 . 1 1 15 15 LYS H H 1 0.78 0.02 . . . . . . . . . . 19704 2 13 . 1 1 16 16 THR N N 15 . 1 1 16 16 THR H H 1 0.78 0.02 . . . . . . . . . . 19704 2 14 . 1 1 17 17 CYS N N 15 . 1 1 17 17 CYS H H 1 0.79 0.02 . . . . . . . . . . 19704 2 15 . 1 1 18 18 SER N N 15 . 1 1 18 18 SER H H 1 0.75 0.02 . . . . . . . . . . 19704 2 16 . 1 1 19 19 GLY N N 15 . 1 1 19 19 GLY H H 1 0.73 0.03 . . . . . . . . . . 19704 2 17 . 1 1 20 20 GLU N N 15 . 1 1 20 20 GLU H H 1 0.69 0.03 . . . . . . . . . . 19704 2 18 . 1 1 21 21 THR N N 15 . 1 1 21 21 THR H H 1 0.77 0.02 . . . . . . . . . . 19704 2 19 . 1 1 22 22 ASN N N 15 . 1 1 22 22 ASN H H 1 0.77 0.02 . . . . . . . . . . 19704 2 20 . 1 1 23 23 CYS N N 15 . 1 1 23 23 CYS H H 1 0.80 0.02 . . . . . . . . . . 19704 2 21 . 1 1 24 24 TYR N N 15 . 1 1 24 24 TYR H H 1 0.80 0.02 . . . . . . . . . . 19704 2 22 . 1 1 25 25 LYS N N 15 . 1 1 25 25 LYS H H 1 0.80 0.02 . . . . . . . . . . 19704 2 23 . 1 1 26 26 LYS N N 15 . 1 1 26 26 LYS H H 1 0.80 0.02 . . . . . . . . . . 19704 2 24 . 1 1 27 27 TRP N N 15 . 1 1 27 27 TRP H H 1 0.80 0.02 . . . . . . . . . . 19704 2 25 . 1 1 28 28 TRP N N 15 . 1 1 28 28 TRP H H 1 0.80 0.02 . . . . . . . . . . 19704 2 26 . 1 1 29 29 SER N N 15 . 1 1 29 29 SER H H 1 0.80 0.02 . . . . . . . . . . 19704 2 27 . 1 1 30 30 ASP N N 15 . 1 1 30 30 ASP H H 1 0.78 0.02 . . . . . . . . . . 19704 2 28 . 1 1 32 32 ARG N N 15 . 1 1 32 32 ARG H H 1 0.69 0.05 . . . . . . . . . . 19704 2 29 . 1 1 33 33 GLY N N 15 . 1 1 33 33 GLY H H 1 0.64 0.05 . . . . . . . . . . 19704 2 30 . 1 1 34 34 THR N N 15 . 1 1 34 34 THR H H 1 0.73 0.03 . . . . . . . . . . 19704 2 31 . 1 1 35 35 ILE N N 15 . 1 1 35 35 ILE H H 1 0.78 0.02 . . . . . . . . . . 19704 2 32 . 1 1 36 36 ILE N N 15 . 1 1 36 36 ILE H H 1 0.80 0.02 . . . . . . . . . . 19704 2 33 . 1 1 37 37 GLU N N 15 . 1 1 37 37 GLU H H 1 0.79 0.02 . . . . . . . . . . 19704 2 34 . 1 1 38 38 ARG N N 15 . 1 1 38 38 ARG H H 1 0.80 0.02 . . . . . . . . . . 19704 2 35 . 1 1 39 39 GLY N N 15 . 1 1 39 39 GLY H H 1 0.80 0.02 . . . . . . . . . . 19704 2 36 . 1 1 40 40 CYS N N 15 . 1 1 40 40 CYS H H 1 0.80 0.02 . . . . . . . . . . 19704 2 37 . 1 1 41 41 GLY N N 15 . 1 1 41 41 GLY H H 1 0.80 0.02 . . . . . . . . . . 19704 2 38 . 1 1 42 42 CYS N N 15 . 1 1 42 42 CYS H H 1 0.78 0.02 . . . . . . . . . . 19704 2 39 . 1 1 44 44 LYS N N 15 . 1 1 44 44 LYS H H 1 0.77 0.02 . . . . . . . . . . 19704 2 40 . 1 1 45 45 VAL N N 15 . 1 1 45 45 VAL H H 1 0.71 0.03 . . . . . . . . . . 19704 2 41 . 1 1 46 46 LYS N N 15 . 1 1 46 46 LYS H H 1 0.68 0.03 . . . . . . . . . . 19704 2 42 . 1 1 48 48 GLY N N 15 . 1 1 48 48 GLY H H 1 0.69 0.03 . . . . . . . . . . 19704 2 43 . 1 1 49 49 VAL N N 15 . 1 1 49 49 VAL H H 1 0.75 0.02 . . . . . . . . . . 19704 2 44 . 1 1 50 50 ASN N N 15 . 1 1 50 50 ASN H H 1 0.75 0.02 . . . . . . . . . . 19704 2 45 . 1 1 51 51 LEU N N 15 . 1 1 51 51 LEU H H 1 0.79 0.02 . . . . . . . . . . 19704 2 46 . 1 1 52 52 ASN N N 15 . 1 1 52 52 ASN H H 1 0.79 0.02 . . . . . . . . . . 19704 2 47 . 1 1 53 53 CYS N N 15 . 1 1 53 53 CYS H H 1 0.80 0.02 . . . . . . . . . . 19704 2 48 . 1 1 54 54 CYS N N 15 . 1 1 54 54 CYS H H 1 0.80 0.02 . . . . . . . . . . 19704 2 49 . 1 1 55 55 ARG N N 15 . 1 1 55 55 ARG H H 1 0.78 0.02 . . . . . . . . . . 19704 2 50 . 1 1 56 56 THR N N 15 . 1 1 56 56 THR H H 1 0.66 0.03 . . . . . . . . . . 19704 2 51 . 1 1 57 57 ASP N N 15 . 1 1 57 57 ASP H H 1 0.79 0.02 . . . . . . . . . . 19704 2 52 . 1 1 58 58 ARG N N 15 . 1 1 58 58 ARG H H 1 0.80 0.02 . . . . . . . . . . 19704 2 53 . 1 1 59 59 CYS N N 15 . 1 1 59 59 CYS H H 1 0.79 0.02 . . . . . . . . . . 19704 2 54 . 1 1 60 60 ASN N N 15 . 1 1 60 60 ASN H H 1 0.79 0.02 . . . . . . . . . . 19704 2 55 . 1 1 61 61 CAS N N 15 . 1 1 61 61 CAS H H 1 0.73 0.03 . . . . . . . . . . 19704 2 56 . 1 1 27 27 TRP NE1 N 15 . 1 1 27 27 TRP HE1 H 1 0.75 0.02 . . . . . . . . . . 19704 2 57 . 1 1 28 28 TRP NE1 N 15 . 1 1 28 28 TRP HE1 H 1 0.75 0.02 . . . . . . . . . . 19704 2 58 . 1 1 32 32 ARG NE N 15 . 1 1 32 32 ARG HE H 1 0.25 0.11 . . . . . . . . . . 19704 2 59 . 1 1 38 38 ARG NE N 15 . 1 1 38 38 ARG HE H 1 0.72 0.03 . . . . . . . . . . 19704 2 60 . 1 1 55 55 ARG NE N 15 . 1 1 55 55 ARG HE H 1 0.19 0.10 . . . . . . . . . . 19704 2 61 . 1 1 58 58 ARG NE N 15 . 1 1 58 58 ARG HE H 1 0.55 0.05 . . . . . . . . . . 19704 2 62 . 1 1 1 1 LEU CA C 13 . 1 1 1 1 LEU HA H 1 1.23 0.02 . . . . . . . . . . 19704 2 63 . 1 1 2 2 GLU CA C 13 . 1 1 2 2 GLU HA H 1 1.18 0.01 . . . . . . . . . . 19704 2 64 . 1 1 3 3 CYS CA C 13 . 1 1 3 3 CYS HA H 1 1.17 0.01 . . . . . . . . . . 19704 2 65 . 1 1 4 4 HIS CA C 13 . 1 1 4 4 HIS HA H 1 1.17 0.01 . . . . . . . . . . 19704 2 66 . 1 1 6 6 GLN CA C 13 . 1 1 6 6 GLN HA H 1 1.21 0.02 . . . . . . . . . . 19704 2 67 . 1 1 8 8 SER CA C 13 . 1 1 8 8 SER HA H 1 1.31 0.03 . . . . . . . . . . 19704 2 68 . 1 1 10 10 GLN CA C 13 . 1 1 10 10 GLN HA H 1 1.25 0.02 . . . . . . . . . . 19704 2 69 . 1 1 11 11 PRO CA C 13 . 1 1 11 11 PRO HA H 1 1.22 0.02 . . . . . . . . . . 19704 2 70 . 1 1 12 12 PRO CA C 13 . 1 1 12 12 PRO HA H 1 1.20 0.02 . . . . . . . . . . 19704 2 71 . 1 1 14 14 THR CA C 13 . 1 1 14 14 THR HA H 1 1.17 0.01 . . . . . . . . . . 19704 2 72 . 1 1 16 16 THR CA C 13 . 1 1 16 16 THR HA H 1 1.17 0.01 . . . . . . . . . . 19704 2 73 . 1 1 18 18 SER CA C 13 . 1 1 18 18 SER HA H 1 1.23 0.02 . . . . . . . . . . 19704 2 74 . 1 1 21 21 THR CA C 13 . 1 1 21 21 THR HA H 1 1.21 0.02 . . . . . . . . . . 19704 2 75 . 1 1 22 22 ASN CA C 13 . 1 1 22 22 ASN HA H 1 1.17 0.01 . . . . . . . . . . 19704 2 76 . 1 1 23 23 CYS CA C 13 . 1 1 23 23 CYS HA H 1 1.17 0.01 . . . . . . . . . . 19704 2 77 . 1 1 24 24 TYR CA C 13 . 1 1 24 24 TYR HA H 1 1.17 0.01 . . . . . . . . . . 19704 2 78 . 1 1 25 25 LYS CA C 13 . 1 1 25 25 LYS HA H 1 1.19 0.01 . . . . . . . . . . 19704 2 79 . 1 1 26 26 LYS CA C 13 . 1 1 26 26 LYS HA H 1 1.21 0.02 . . . . . . . . . . 19704 2 80 . 1 1 27 27 TRP CA C 13 . 1 1 27 27 TRP HA H 1 1.17 0.01 . . . . . . . . . . 19704 2 81 . 1 1 29 29 SER CA C 13 . 1 1 29 29 SER HA H 1 1.24 0.02 . . . . . . . . . . 19704 2 82 . 1 1 31 31 HIS CA C 13 . 1 1 31 31 HIS HA H 1 1.35 0.03 . . . . . . . . . . 19704 2 83 . 1 1 32 32 ARG CA C 13 . 1 1 32 32 ARG HA H 1 1.32 0.03 . . . . . . . . . . 19704 2 84 . 1 1 35 35 ILE CA C 13 . 1 1 35 35 ILE HA H 1 1.18 0.01 . . . . . . . . . . 19704 2 85 . 1 1 36 36 ILE CA C 13 . 1 1 36 36 ILE HA H 1 1.17 0.01 . . . . . . . . . . 19704 2 86 . 1 1 37 37 GLU CA C 13 . 1 1 37 37 GLU HA H 1 1.17 0.01 . . . . . . . . . . 19704 2 87 . 1 1 40 40 CYS CA C 13 . 1 1 40 40 CYS HA H 1 1.17 0.01 . . . . . . . . . . 19704 2 88 . 1 1 42 42 CYS CA C 13 . 1 1 42 42 CYS HA H 1 1.17 0.01 . . . . . . . . . . 19704 2 89 . 1 1 43 43 PRO CA C 13 . 1 1 43 43 PRO HA H 1 1.18 0.01 . . . . . . . . . . 19704 2 90 . 1 1 44 44 LYS CA C 13 . 1 1 44 44 LYS HA H 1 1.21 0.02 . . . . . . . . . . 19704 2 91 . 1 1 45 45 VAL CA C 13 . 1 1 45 45 VAL HA H 1 1.26 0.02 . . . . . . . . . . 19704 2 92 . 1 1 46 46 LYS CA C 13 . 1 1 46 46 LYS HA H 1 1.27 0.02 . . . . . . . . . . 19704 2 93 . 1 1 47 47 PRO CA C 13 . 1 1 47 47 PRO HA H 1 1.37 0.03 . . . . . . . . . . 19704 2 94 . 1 1 49 49 VAL CA C 13 . 1 1 49 49 VAL HA H 1 1.21 0.02 . . . . . . . . . . 19704 2 95 . 1 1 50 50 ASN CA C 13 . 1 1 50 50 ASN HA H 1 1.20 0.02 . . . . . . . . . . 19704 2 96 . 1 1 51 51 LEU CA C 13 . 1 1 51 51 LEU HA H 1 1.19 0.02 . . . . . . . . . . 19704 2 97 . 1 1 52 52 ASN CA C 13 . 1 1 52 52 ASN HA H 1 1.19 0.02 . . . . . . . . . . 19704 2 98 . 1 1 53 53 CYS CA C 13 . 1 1 53 53 CYS HA H 1 1.17 0.01 . . . . . . . . . . 19704 2 99 . 1 1 54 54 CYS CA C 13 . 1 1 54 54 CYS HA H 1 1.16 0.01 . . . . . . . . . . 19704 2 100 . 1 1 58 58 ARG CA C 13 . 1 1 58 58 ARG HA H 1 1.18 0.01 . . . . . . . . . . 19704 2 101 . 1 1 59 59 CYS CA C 13 . 1 1 59 59 CYS HA H 1 1.16 0.01 . . . . . . . . . . 19704 2 102 . 1 1 61 61 ASN CA C 13 . 1 1 61 61 ASN HA H 1 1.22 0.02 . . . . . . . . . . 19704 2 103 . 1 1 13 13 THR CB C 13 . 1 1 13 13 THR HB H 1 1.41 0.04 . . . . . . . . . . 19704 2 104 . 1 1 14 14 THR CB C 13 . 1 1 14 14 THR HB H 1 1.37 0.03 . . . . . . . . . . 19704 2 105 . 1 1 16 16 THR CB C 13 . 1 1 16 16 THR HB H 1 1.50 0.04 . . . . . . . . . . 19704 2 106 . 1 1 21 21 THR CB C 13 . 1 1 21 21 THR HB H 1 1.35 0.03 . . . . . . . . . . 19704 2 107 . 1 1 34 34 THR CB C 13 . 1 1 34 34 THR HB H 1 1.55 0.04 . . . . . . . . . . 19704 2 108 . 1 1 35 35 ILE CB C 13 . 1 1 35 35 ILE HB H 1 1.19 0.02 . . . . . . . . . . 19704 2 109 . 1 1 36 36 ILE CB C 13 . 1 1 36 36 ILE HB H 1 1.19 0.02 . . . . . . . . . . 19704 2 110 . 1 1 45 45 VAL CB C 13 . 1 1 45 45 VAL HB H 1 1.48 0.04 . . . . . . . . . . 19704 2 111 . 1 1 49 49 VAL CB C 13 . 1 1 49 49 VAL HB H 1 1.29 0.03 . . . . . . . . . . 19704 2 112 . 1 1 56 56 THR CB C 13 . 1 1 56 56 THR HB H 1 1.48 0.04 . . . . . . . . . . 19704 2 113 . 1 1 19 19 GLY CA C 13 . 1 1 19 19 GLY HA H 1 1.23 0.02 . . . . . . . . . . 19704 2 114 . 1 1 33 33 GLY CA C 13 . 1 1 33 33 GLY HA H 1 1.31 0.03 . . . . . . . . . . 19704 2 115 . 1 1 39 39 GLY CA C 13 . 1 1 39 39 GLY HA H 1 1.17 0.01 . . . . . . . . . . 19704 2 116 . 1 1 41 41 GLY CA C 13 . 1 1 41 41 GLY HA H 1 1.17 0.01 . . . . . . . . . . 19704 2 117 . 1 1 48 48 GLY CA C 13 . 1 1 48 48 GLY HA H 1 1.32 0.03 . . . . . . . . . . 19704 2 118 . 1 1 1 1 LEU CB C 13 . 1 1 1 1 LEU HB H 1 1.29 0.03 . . . . . . . . . . 19704 2 119 . 1 1 2 2 GLU CB C 13 . 1 1 2 2 GLU HB H 1 1.33 0.03 . . . . . . . . . . 19704 2 120 . 1 1 3 3 CYS CB C 13 . 1 1 3 3 CYS HB H 1 1.17 0.01 . . . . . . . . . . 19704 2 121 . 1 1 4 4 HIS CB C 13 . 1 1 4 4 HIS HB H 1 1.20 0.02 . . . . . . . . . . 19704 2 122 . 1 1 5 5 ASN CB C 13 . 1 1 5 5 ASN HB H 1 1.30 0.03 . . . . . . . . . . 19704 2 123 . 1 1 6 6 GLN CB C 13 . 1 1 6 6 GLN HB H 1 1.22 0.02 . . . . . . . . . . 19704 2 124 . 1 1 7 7 GLN CB C 13 . 1 1 7 7 GLN HB H 1 1.39 0.03 . . . . . . . . . . 19704 2 125 . 1 1 8 8 SER CB C 13 . 1 1 8 8 SER HB H 1 1.40 0.04 . . . . . . . . . . 19704 2 126 . 1 1 9 9 SER CB C 13 . 1 1 9 9 SER HB H 1 1.59 0.05 . . . . . . . . . . 19704 2 127 . 1 1 10 10 GLN CB C 13 . 1 1 10 10 GLN HB H 1 1.28 0.02 . . . . . . . . . . 19704 2 128 . 1 1 11 11 PRO CB C 13 . 1 1 11 11 PRO HB H 1 1.29 0.04 . . . . . . . . . . 19704 2 129 . 1 1 12 12 PRO CB C 13 . 1 1 12 12 PRO HB H 1 1.29 0.03 . . . . . . . . . . 19704 2 130 . 1 1 15 15 LYS CB C 13 . 1 1 15 15 LYS HB H 1 1.39 0.04 . . . . . . . . . . 19704 2 131 . 1 1 18 18 SER CB C 13 . 1 1 18 18 SER HB H 1 1.41 0.03 . . . . . . . . . . 19704 2 132 . 1 1 20 20 GLU CB C 13 . 1 1 20 20 GLU HB H 1 1.23 0.03 . . . . . . . . . . 19704 2 133 . 1 1 22 22 ASN CB C 13 . 1 1 22 22 ASN HB H 1 1.19 0.02 . . . . . . . . . . 19704 2 134 . 1 1 23 23 CYS CB C 13 . 1 1 23 23 CYS HB H 1 1.17 0.01 . . . . . . . . . . 19704 2 135 . 1 1 24 24 TYR CB C 13 . 1 1 24 24 TYR HB H 1 1.16 0.01 . . . . . . . . . . 19704 2 136 . 1 1 25 25 LYS CB C 13 . 1 1 25 25 LYS HB H 1 1.30 0.03 . . . . . . . . . . 19704 2 137 . 1 1 26 26 LYS CB C 13 . 1 1 26 26 LYS HB H 1 1.66 0.06 . . . . . . . . . . 19704 2 138 . 1 1 27 27 TRP CB C 13 . 1 1 27 27 TRP HB H 1 1.17 0.01 . . . . . . . . . . 19704 2 139 . 1 1 28 28 TRP CB C 13 . 1 1 28 28 TRP HB H 1 1.19 0.01 . . . . . . . . . . 19704 2 140 . 1 1 29 29 SER CB C 13 . 1 1 29 29 SER HB H 1 1.35 0.03 . . . . . . . . . . 19704 2 141 . 1 1 30 30 ASP CB C 13 . 1 1 30 30 ASP HB H 1 1.29 0.03 . . . . . . . . . . 19704 2 142 . 1 1 31 31 HIS CB C 13 . 1 1 31 31 HIS HB H 1 1.27 0.03 . . . . . . . . . . 19704 2 143 . 1 1 32 32 ARG CB C 13 . 1 1 32 32 ARG HB H 1 1.30 0.03 . . . . . . . . . . 19704 2 144 . 1 1 37 37 GLU CB C 13 . 1 1 37 37 GLU HB H 1 1.33 0.03 . . . . . . . . . . 19704 2 145 . 1 1 38 38 ARG CB C 13 . 1 1 38 38 ARG HB H 1 1.18 0.01 . . . . . . . . . . 19704 2 146 . 1 1 40 40 CYS CB C 13 . 1 1 40 40 CYS HB H 1 1.18 0.01 . . . . . . . . . . 19704 2 147 . 1 1 42 42 CYS CB C 13 . 1 1 42 42 CYS HB H 1 1.17 0.01 . . . . . . . . . . 19704 2 148 . 1 1 43 43 PRO CB C 13 . 1 1 43 43 PRO HB H 1 1.34 0.04 . . . . . . . . . . 19704 2 149 . 1 1 44 44 LYS CB C 13 . 1 1 44 44 LYS HB H 1 1.28 0.02 . . . . . . . . . . 19704 2 150 . 1 1 46 46 LYS CB C 13 . 1 1 46 46 LYS HB H 1 1.42 0.03 . . . . . . . . . . 19704 2 151 . 1 1 47 47 PRO CB C 13 . 1 1 47 47 PRO HB H 1 1.31 0.03 . . . . . . . . . . 19704 2 152 . 1 1 50 50 ASN CB C 13 . 1 1 50 50 ASN HB H 1 1.23 0.02 . . . . . . . . . . 19704 2 153 . 1 1 51 51 LEU CB C 13 . 1 1 51 51 LEU HB H 1 1.27 0.02 . . . . . . . . . . 19704 2 154 . 1 1 52 52 ASN CB C 13 . 1 1 52 52 ASN HB H 1 1.27 0.02 . . . . . . . . . . 19704 2 155 . 1 1 53 53 CYS CB C 13 . 1 1 53 53 CYS HB H 1 1.17 0.01 . . . . . . . . . . 19704 2 156 . 1 1 54 54 CYS CB C 13 . 1 1 54 54 CYS HB H 1 1.17 0.01 . . . . . . . . . . 19704 2 157 . 1 1 55 55 ARG CB C 13 . 1 1 55 55 ARG HB H 1 1.22 0.02 . . . . . . . . . . 19704 2 158 . 1 1 57 57 ASP CB C 13 . 1 1 57 57 ASP HB H 1 1.22 0.02 . . . . . . . . . . 19704 2 159 . 1 1 58 58 ARG CB C 13 . 1 1 58 58 ARG HB H 1 1.21 0.02 . . . . . . . . . . 19704 2 160 . 1 1 59 59 CYS CB C 13 . 1 1 59 59 CYS HB H 1 1.17 0.01 . . . . . . . . . . 19704 2 161 . 1 1 60 60 ASN CB C 13 . 1 1 60 60 ASN HB H 1 1.18 0.01 . . . . . . . . . . 19704 2 162 . 1 1 61 61 ASN CB C 13 . 1 1 61 61 ASN HB H 1 1.28 0.03 . . . . . . . . . . 19704 2 163 . 1 1 2 2 GLU CG C 13 . 1 1 2 2 GLU HG H 1 1.36 0.04 . . . . . . . . . . 19704 2 164 . 1 1 6 6 GLN CG C 13 . 1 1 6 6 GLN HG H 1 1.26 0.03 . . . . . . . . . . 19704 2 165 . 1 1 7 7 GLN CG C 13 . 1 1 7 7 GLN HG H 1 1.46 0.04 . . . . . . . . . . 19704 2 166 . 1 1 10 10 GLN CG C 13 . 1 1 10 10 GLN HG H 1 1.34 0.03 . . . . . . . . . . 19704 2 167 . 1 1 11 11 PRO CG C 13 . 1 1 11 11 PRO HG H 1 1.29 0.04 . . . . . . . . . . 19704 2 168 . 1 1 12 12 PRO CG C 13 . 1 1 12 12 PRO HG H 1 1.31 0.03 . . . . . . . . . . 19704 2 169 . 1 1 15 15 LYS CG C 13 . 1 1 15 15 LYS HG H 1 1.48 0.04 . . . . . . . . . . 19704 2 170 . 1 1 20 20 GLU CG C 13 . 1 1 20 20 GLU HG H 1 1.29 0.04 . . . . . . . . . . 19704 2 171 . 1 1 25 25 LYS CG C 13 . 1 1 25 25 LYS HG H 1 1.36 0.03 . . . . . . . . . . 19704 2 172 . 1 1 26 26 LYS CG C 13 . 1 1 26 26 LYS HG H 1 1.59 0.05 . . . . . . . . . . 19704 2 173 . 1 1 32 32 ARG CG C 13 . 1 1 32 32 ARG HG H 1 1.40 0.05 . . . . . . . . . . 19704 2 174 . 1 1 35 35 ILE CG1 C 13 . 1 1 35 35 ILE HG1 H 1 1.27 0.04 . . . . . . . . . . 19704 2 175 . 1 1 36 36 ILE CG1 C 13 . 1 1 36 36 ILE HG1 H 1 1.45 0.05 . . . . . . . . . . 19704 2 176 . 1 1 37 37 GLU CG C 13 . 1 1 37 37 GLU HG H 1 1.35 0.03 . . . . . . . . . . 19704 2 177 . 1 1 38 38 ARG CG C 13 . 1 1 38 38 ARG HG H 1 1.25 0.02 . . . . . . . . . . 19704 2 178 . 1 1 43 43 PRO CG C 13 . 1 1 43 43 PRO HG H 1 1.27 0.03 . . . . . . . . . . 19704 2 179 . 1 1 44 44 LYS CG C 13 . 1 1 44 44 LYS HG H 1 1.57 0.04 . . . . . . . . . . 19704 2 180 . 1 1 47 47 PRO CG C 13 . 1 1 47 47 PRO HG H 1 1.34 0.03 . . . . . . . . . . 19704 2 181 . 1 1 55 55 ARG CG C 13 . 1 1 55 55 ARG HG H 1 1.40 0.05 . . . . . . . . . . 19704 2 182 . 1 1 58 58 ARG CG C 13 . 1 1 58 58 ARG HG H 1 1.30 0.04 . . . . . . . . . . 19704 2 183 . 1 1 11 11 PRO CD C 13 . 1 1 11 11 PRO HD H 1 1.26 0.02 . . . . . . . . . . 19704 2 184 . 1 1 12 12 PRO CD C 13 . 1 1 12 12 PRO HD H 1 1.24 0.02 . . . . . . . . . . 19704 2 185 . 1 1 15 15 LYS CD C 13 . 1 1 15 15 LYS HD H 1 1.78 0.06 . . . . . . . . . . 19704 2 186 . 1 1 25 25 LYS CD C 13 . 1 1 25 25 LYS HD H 1 1.84 0.07 . . . . . . . . . . 19704 2 187 . 1 1 26 26 LYS CD C 13 . 1 1 26 26 LYS HD H 1 1.80 0.06 . . . . . . . . . . 19704 2 188 . 1 1 32 32 ARG CD C 13 . 1 1 32 32 ARG HD H 1 1.45 0.06 . . . . . . . . . . 19704 2 189 . 1 1 38 38 ARG CD C 13 . 1 1 38 38 ARG HD H 1 1.21 0.02 . . . . . . . . . . 19704 2 190 . 1 1 43 43 PRO CD C 13 . 1 1 43 43 PRO HD H 1 1.19 0.02 . . . . . . . . . . 19704 2 191 . 1 1 44 44 LYS CD C 13 . 1 1 44 44 LYS HD H 1 1.88 0.07 . . . . . . . . . . 19704 2 192 . 1 1 46 46 LYS CD C 13 . 1 1 46 46 LYS HD H 1 1.95 0.07 . . . . . . . . . . 19704 2 193 . 1 1 47 47 PRO CD C 13 . 1 1 47 47 PRO HD H 1 1.26 0.02 . . . . . . . . . . 19704 2 194 . 1 1 55 55 ARG CD C 13 . 1 1 55 55 ARG HD H 1 1.36 0.04 . . . . . . . . . . 19704 2 195 . 1 1 58 58 ARG CD C 13 . 1 1 58 58 ARG HD H 1 1.31 0.04 . . . . . . . . . . 19704 2 196 . 1 1 15 15 LYS CE C 13 . 1 1 15 15 LYS HE H 1 1.95 0.08 . . . . . . . . . . 19704 2 197 . 1 1 25 25 LYS CE C 13 . 1 1 25 25 LYS HE H 1 1.79 0.06 . . . . . . . . . . 19704 2 198 . 1 1 26 26 LYS CE C 13 . 1 1 26 26 LYS HE H 1 1.82 0.06 . . . . . . . . . . 19704 2 199 . 1 1 44 44 LYS CE C 13 . 1 1 44 44 LYS HE H 1 2.19 0.09 . . . . . . . . . . 19704 2 200 . 1 1 46 46 LYS CE C 13 . 1 1 46 46 LYS HE H 1 2.01 0.08 . . . . . . . . . . 19704 2 201 . 1 1 1 1 LEU CD1 C 13 . 1 1 1 1 LEU HD1 H 1 2.27 0.10 . . . . . . . . . . 19704 2 202 . 1 1 13 13 THR CG2 C 13 . 1 1 13 13 THR HG2 H 1 2.43 0.11 . . . . . . . . . . 19704 2 203 . 1 1 14 14 THR CG2 C 13 . 1 1 14 14 THR HG2 H 1 2.53 0.12 . . . . . . . . . . 19704 2 204 . 1 1 16 16 THR CG2 C 13 . 1 1 16 16 THR HG2 H 1 2.45 0.11 . . . . . . . . . . 19704 2 205 . 1 1 21 21 THR CG2 C 13 . 1 1 21 21 THR HG2 H 1 2.57 0.12 . . . . . . . . . . 19704 2 206 . 1 1 34 34 THR CG2 C 13 . 1 1 34 34 THR HG2 H 1 2.57 0.12 . . . . . . . . . . 19704 2 207 . 1 1 35 35 ILE CG2 C 13 . 1 1 35 35 ILE HG2 H 1 2.37 0.10 . . . . . . . . . . 19704 2 208 . 1 1 35 35 ILE CD1 C 13 . 1 1 35 35 ILE HD1 H 1 2.18 0.09 . . . . . . . . . . 19704 2 209 . 1 1 36 36 ILE CG2 C 13 . 1 1 36 36 ILE HG2 H 1 2.53 0.12 . . . . . . . . . . 19704 2 210 . 1 1 36 36 ILE CD1 C 13 . 1 1 36 36 ILE HD1 H 1 2.61 0.12 . . . . . . . . . . 19704 2 211 . 1 1 45 45 VAL CG1 C 13 . 1 1 45 45 VAL HG1 H 1 2.52 0.12 . . . . . . . . . . 19704 2 212 . 1 1 45 45 VAL CG2 C 13 . 1 1 45 45 VAL HG2 H 1 2.40 0.11 . . . . . . . . . . 19704 2 213 . 1 1 49 49 VAL CG1 C 13 . 1 1 49 49 VAL HG1 H 1 2.49 0.11 . . . . . . . . . . 19704 2 214 . 1 1 49 49 VAL CG2 C 13 . 1 1 49 49 VAL HG2 H 1 2.42 0.11 . . . . . . . . . . 19704 2 215 . 1 1 51 51 LEU CD1 C 13 . 1 1 51 51 LEU HD1 H 1 2.22 0.09 . . . . . . . . . . 19704 2 216 . 1 1 56 56 THR CG2 C 13 . 1 1 56 56 THR HG2 H 1 2.43 0.11 . . . . . . . . . . 19704 2 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_Neurotoxin_II_800_R1_15NH_15NH2_13CH_13CH2_13CH3 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode Neurotoxin_II_800_R1_15NH_15NH2_13CH_13CH2_13CH3 _Heteronucl_T1_list.Entry_ID 19704 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 800153761 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details ; For XHn groups a cycle of gradient blocks was used during the T1 delay according to [Bruschweiler JBNMR 2003][Yang PPL 2011] for preventing the dipole-dipole cross-correlated relaxation effects. ; _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 21 '2D(1H-15N) spectra set for 15N R1' . . . 19704 1 25 '2D(1H-13C) spectra set for 13C R1' . . . 19704 1 29 '2D(1H-15N) spectra set for 15N R1' . . . 19704 1 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 2 $CARA . . 19704 1 3 $Mathematica . . 19704 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 2 2 GLU N N 15 2.05 0.08 . . . . . 19704 1 2 . 1 1 3 3 CYS N N 15 1.97 0.08 . . . . . 19704 1 3 . 1 1 4 4 HIS N N 15 1.98 0.08 . . . . . 19704 1 4 . 1 1 5 5 ASN N N 15 2.05 0.08 . . . . . 19704 1 5 . 1 1 6 6 GLN N N 15 2.19 0.09 . . . . . 19704 1 6 . 1 1 7 7 GLN N N 15 2.05 0.08 . . . . . 19704 1 7 . 1 1 8 8 SER N N 15 1.98 0.08 . . . . . 19704 1 8 . 1 1 9 9 SER N N 15 1.88 0.08 . . . . . 19704 1 9 . 1 1 10 10 GLN N N 15 2.07 0.08 . . . . . 19704 1 10 . 1 1 13 13 THR N N 15 1.97 0.08 . . . . . 19704 1 11 . 1 1 14 14 THR N N 15 1.91 0.08 . . . . . 19704 1 12 . 1 1 15 15 LYS N N 15 2.06 0.17 . . . . . 19704 1 13 . 1 1 16 16 THR N N 15 1.89 0.08 . . . . . 19704 1 14 . 1 1 17 17 CYS N N 15 1.98 0.08 . . . . . 19704 1 15 . 1 1 18 18 SER N N 15 1.48 0.06 . . . . . 19704 1 16 . 1 1 19 19 GLY N N 15 1.90 0.16 . . . . . 19704 1 17 . 1 1 20 20 GLU N N 15 1.85 0.07 . . . . . 19704 1 18 . 1 1 21 21 THR N N 15 1.87 0.07 . . . . . 19704 1 19 . 1 1 22 22 ASN N N 15 1.99 0.08 . . . . . 19704 1 20 . 1 1 23 23 CYS N N 15 1.93 0.08 . . . . . 19704 1 21 . 1 1 24 24 TYR N N 15 2.09 0.08 . . . . . 19704 1 22 . 1 1 25 25 LYS N N 15 2.10 0.08 . . . . . 19704 1 23 . 1 1 26 26 LYS N N 15 2.12 0.08 . . . . . 19704 1 24 . 1 1 27 27 TRP N N 15 2.13 0.09 . . . . . 19704 1 25 . 1 1 28 28 TRP N N 15 2.13 0.09 . . . . . 19704 1 26 . 1 1 29 29 SER N N 15 1.87 0.07 . . . . . 19704 1 27 . 1 1 30 30 ASP N N 15 1.79 0.07 . . . . . 19704 1 28 . 1 1 32 32 ARG N N 15 1.79 0.07 . . . . . 19704 1 29 . 1 1 33 33 GLY N N 15 1.63 0.07 . . . . . 19704 1 30 . 1 1 34 34 THR N N 15 1.62 0.07 . . . . . 19704 1 31 . 1 1 35 35 ILE N N 15 1.95 0.08 . . . . . 19704 1 32 . 1 1 36 36 ILE N N 15 1.93 0.15 . . . . . 19704 1 33 . 1 1 37 37 GLU N N 15 2.04 0.08 . . . . . 19704 1 34 . 1 1 38 38 ARG N N 15 1.95 0.08 . . . . . 19704 1 35 . 1 1 39 39 GLY N N 15 2.06 0.08 . . . . . 19704 1 36 . 1 1 40 40 CYS N N 15 2.02 0.16 . . . . . 19704 1 37 . 1 1 41 41 GLY N N 15 2.01 0.08 . . . . . 19704 1 38 . 1 1 42 42 CYS N N 15 1.82 0.07 . . . . . 19704 1 39 . 1 1 44 44 LYS N N 15 1.77 0.07 . . . . . 19704 1 40 . 1 1 45 45 VAL N N 15 1.74 0.07 . . . . . 19704 1 41 . 1 1 46 46 LYS N N 15 1.77 0.07 . . . . . 19704 1 42 . 1 1 48 48 GLY N N 15 1.67 0.07 . . . . . 19704 1 43 . 1 1 49 49 VAL N N 15 1.90 0.08 . . . . . 19704 1 44 . 1 1 50 50 ASN N N 15 1.95 0.08 . . . . . 19704 1 45 . 1 1 51 51 LEU N N 15 1.90 0.08 . . . . . 19704 1 46 . 1 1 52 52 ASN N N 15 2.03 0.08 . . . . . 19704 1 47 . 1 1 53 53 CYS N N 15 1.82 0.07 . . . . . 19704 1 48 . 1 1 54 54 CYS N N 15 2.06 0.08 . . . . . 19704 1 49 . 1 1 55 55 ARG N N 15 1.92 0.08 . . . . . 19704 1 50 . 1 1 56 56 THR N N 15 1.89 0.08 . . . . . 19704 1 51 . 1 1 57 57 ASP N N 15 1.86 0.07 . . . . . 19704 1 52 . 1 1 58 58 ARG N N 15 2.03 0.08 . . . . . 19704 1 53 . 1 1 59 59 CYS N N 15 2.12 0.08 . . . . . 19704 1 54 . 1 1 60 60 ASN N N 15 2.19 0.09 . . . . . 19704 1 55 . 1 1 61 61 ASN N N 15 1.89 0.16 . . . . . 19704 1 56 . 1 1 27 27 TRP NE1 N 15 1.79 0.07 . . . . . 19704 1 57 . 1 1 28 28 TRP NE1 N 15 1.77 0.07 . . . . . 19704 1 58 . 1 1 32 32 ARG NE N 15 0.96 0.04 . . . . . 19704 1 59 . 1 1 38 38 ARG NE N 15 1.68 0.07 . . . . . 19704 1 60 . 1 1 55 55 ARG NE N 15 0.79 0.04 . . . . . 19704 1 61 . 1 1 58 58 ARG NE N 15 1.32 0.05 . . . . . 19704 1 62 . 1 1 5 5 ASN ND2 N 15 2.84 0.03 . . . . . 19704 1 63 . 1 1 6 6 GLN NE2 N 15 3.01 0.08 . . . . . 19704 1 64 . 1 1 7 7 GLN NE2 N 15 1.08 0.02 . . . . . 19704 1 65 . 1 1 10 10 GLN NE2 N 15 1.27 0.01 . . . . . 19704 1 66 . 1 1 22 22 ASN ND2 N 15 1.86 0.02 . . . . . 19704 1 67 . 1 1 50 50 ASN ND2 N 15 1.97 0.05 . . . . . 19704 1 68 . 1 1 52 52 ASN ND2 N 15 1.53 0.04 . . . . . 19704 1 69 . 1 1 60 60 ASN ND2 N 15 3.10 0.05 . . . . . 19704 1 70 . 1 1 61 61 ASN ND2 N 15 2.12 0.04 . . . . . 19704 1 71 . 1 1 1 1 LEU CA C 13 1.49 0.04 . . . . . 19704 1 72 . 1 1 2 2 GLU CA C 13 1.51 0.04 . . . . . 19704 1 73 . 1 1 3 3 CYS CA C 13 1.40 0.04 . . . . . 19704 1 74 . 1 1 4 4 HIS CA C 13 1.46 0.04 . . . . . 19704 1 75 . 1 1 6 6 GLN CA C 13 1.47 0.06 . . . . . 19704 1 76 . 1 1 8 8 SER CA C 13 1.54 0.04 . . . . . 19704 1 77 . 1 1 10 10 GLN CA C 13 1.41 0.04 . . . . . 19704 1 78 . 1 1 11 11 PRO CA C 13 1.40 0.04 . . . . . 19704 1 79 . 1 1 12 12 PRO CA C 13 1.36 0.04 . . . . . 19704 1 80 . 1 1 14 14 THR CA C 13 1.46 0.06 . . . . . 19704 1 81 . 1 1 16 16 THR CA C 13 1.39 0.06 . . . . . 19704 1 82 . 1 1 17 17 CYS CA C 13 1.51 0.06 . . . . . 19704 1 83 . 1 1 18 18 SER CA C 13 1.41 0.06 . . . . . 19704 1 84 . 1 1 20 20 GLU CA C 13 1.40 0.06 . . . . . 19704 1 85 . 1 1 21 21 THR CA C 13 1.32 0.04 . . . . . 19704 1 86 . 1 1 22 22 ASN CA C 13 1.48 0.04 . . . . . 19704 1 87 . 1 1 23 23 CYS CA C 13 1.44 0.04 . . . . . 19704 1 88 . 1 1 24 24 TYR CA C 13 1.50 0.07 . . . . . 19704 1 89 . 1 1 25 25 LYS CA C 13 1.37 0.05 . . . . . 19704 1 90 . 1 1 26 26 LYS CA C 13 1.55 0.08 . . . . . 19704 1 91 . 1 1 27 27 TRP CA C 13 1.47 0.04 . . . . . 19704 1 92 . 1 1 29 29 SER CA C 13 1.55 0.04 . . . . . 19704 1 93 . 1 1 30 30 ASP CA C 13 1.53 0.07 . . . . . 19704 1 94 . 1 1 31 31 HIS CA C 13 1.62 0.04 . . . . . 19704 1 95 . 1 1 32 32 ARG CA C 13 1.50 0.04 . . . . . 19704 1 96 . 1 1 35 35 ILE CA C 13 1.28 0.04 . . . . . 19704 1 97 . 1 1 36 36 ILE CA C 13 1.36 0.04 . . . . . 19704 1 98 . 1 1 37 37 GLU CA C 13 1.40 0.05 . . . . . 19704 1 99 . 1 1 40 40 CYS CA C 13 1.36 0.04 . . . . . 19704 1 100 . 1 1 42 42 CYS CA C 13 1.35 0.04 . . . . . 19704 1 101 . 1 1 43 43 PRO CA C 13 1.37 0.04 . . . . . 19704 1 102 . 1 1 44 44 LYS CA C 13 1.55 0.04 . . . . . 19704 1 103 . 1 1 45 45 VAL CA C 13 1.65 0.04 . . . . . 19704 1 104 . 1 1 46 46 LYS CA C 13 1.48 0.04 . . . . . 19704 1 105 . 1 1 47 47 PRO CA C 13 1.28 0.04 . . . . . 19704 1 106 . 1 1 49 49 VAL CA C 13 1.38 0.04 . . . . . 19704 1 107 . 1 1 50 50 ASN CA C 13 1.40 0.04 . . . . . 19704 1 108 . 1 1 51 51 LEU CA C 13 1.41 0.05 . . . . . 19704 1 109 . 1 1 52 52 ASN CA C 13 1.41 0.04 . . . . . 19704 1 110 . 1 1 53 53 CYS CA C 13 1.42 0.04 . . . . . 19704 1 111 . 1 1 54 54 CYS CA C 13 1.44 0.04 . . . . . 19704 1 112 . 1 1 58 58 ARG CA C 13 1.46 0.04 . . . . . 19704 1 113 . 1 1 59 59 CYS CA C 13 1.40 0.04 . . . . . 19704 1 114 . 1 1 61 61 ASN CA C 13 1.59 0.04 . . . . . 19704 1 115 . 1 1 13 13 THR CB C 13 1.46 0.04 . . . . . 19704 1 116 . 1 1 14 14 THR CB C 13 1.61 0.04 . . . . . 19704 1 117 . 1 1 16 16 THR CB C 13 1.83 0.04 . . . . . 19704 1 118 . 1 1 21 21 THR CB C 13 1.62 0.04 . . . . . 19704 1 119 . 1 1 34 34 THR CB C 13 1.52 0.04 . . . . . 19704 1 120 . 1 1 35 35 ILE CB C 13 1.44 0.04 . . . . . 19704 1 121 . 1 1 36 36 ILE CB C 13 1.29 0.04 . . . . . 19704 1 122 . 1 1 45 45 VAL CB C 13 1.68 0.04 . . . . . 19704 1 123 . 1 1 49 49 VAL CB C 13 1.67 0.04 . . . . . 19704 1 124 . 1 1 56 56 THR CB C 13 1.64 0.04 . . . . . 19704 1 125 . 1 1 19 19 GLY CA C 13 2.37 0.04 . . . . . 19704 1 126 . 1 1 33 33 GLY CA C 13 2.46 0.04 . . . . . 19704 1 127 . 1 1 39 39 GLY CA C 13 2.36 0.04 . . . . . 19704 1 128 . 1 1 41 41 GLY CA C 13 2.58 0.04 . . . . . 19704 1 129 . 1 1 48 48 GLY CA C 13 2.43 0.04 . . . . . 19704 1 130 . 1 1 1 1 LEU CB C 13 2.86 0.04 . . . . . 19704 1 131 . 1 1 2 2 GLU CB C 13 3.91 0.06 . . . . . 19704 1 132 . 1 1 3 3 CYS CB C 13 2.22 0.04 . . . . . 19704 1 133 . 1 1 4 4 HIS CB C 13 2.66 0.04 . . . . . 19704 1 134 . 1 1 5 5 ASN CB C 13 2.37 0.04 . . . . . 19704 1 135 . 1 1 6 6 GLN CB C 13 2.34 0.05 . . . . . 19704 1 136 . 1 1 7 7 GLN CB C 13 3.32 0.04 . . . . . 19704 1 137 . 1 1 8 8 SER CB C 13 2.86 0.04 . . . . . 19704 1 138 . 1 1 9 9 SER CB C 13 3.63 0.04 . . . . . 19704 1 139 . 1 1 10 10 GLN CB C 13 2.31 0.04 . . . . . 19704 1 140 . 1 1 11 11 PRO CB C 13 1.92 0.04 . . . . . 19704 1 141 . 1 1 12 12 PRO CB C 13 1.84 0.04 . . . . . 19704 1 142 . 1 1 15 15 LYS CB C 13 3.88 0.04 . . . . . 19704 1 143 . 1 1 18 18 SER CB C 13 4.11 0.04 . . . . . 19704 1 144 . 1 1 20 20 GLU CB C 13 2.72 0.04 . . . . . 19704 1 145 . 1 1 22 22 ASN CB C 13 2.59 0.04 . . . . . 19704 1 146 . 1 1 23 23 CYS CB C 13 2.35 0.04 . . . . . 19704 1 147 . 1 1 24 24 TYR CB C 13 2.42 0.04 . . . . . 19704 1 148 . 1 1 25 25 LYS CB C 13 2.79 0.04 . . . . . 19704 1 149 . 1 1 26 26 LYS CB C 13 3.24 0.04 . . . . . 19704 1 150 . 1 1 27 27 TRP CB C 13 2.19 0.04 . . . . . 19704 1 151 . 1 1 28 28 TRP CB C 13 2.30 0.04 . . . . . 19704 1 152 . 1 1 29 29 SER CB C 13 3.86 0.04 . . . . . 19704 1 153 . 1 1 30 30 ASP CB C 13 2.77 0.04 . . . . . 19704 1 154 . 1 1 31 31 HIS CB C 13 3.79 0.04 . . . . . 19704 1 155 . 1 1 32 32 ARG CB C 13 3.34 0.04 . . . . . 19704 1 156 . 1 1 37 37 GLU CB C 13 3.82 0.04 . . . . . 19704 1 157 . 1 1 38 38 ARG CB C 13 2.28 0.04 . . . . . 19704 1 158 . 1 1 40 40 CYS CB C 13 2.36 0.04 . . . . . 19704 1 159 . 1 1 42 42 CYS CB C 13 2.26 0.04 . . . . . 19704 1 160 . 1 1 43 43 PRO CB C 13 2.00 0.04 . . . . . 19704 1 161 . 1 1 44 44 LYS CB C 13 3.86 0.04 . . . . . 19704 1 162 . 1 1 46 46 LYS CB C 13 3.48 0.04 . . . . . 19704 1 163 . 1 1 47 47 PRO CB C 13 1.86 0.04 . . . . . 19704 1 164 . 1 1 50 50 ASN CB C 13 2.50 0.04 . . . . . 19704 1 165 . 1 1 51 51 LEU CB C 13 2.64 0.04 . . . . . 19704 1 166 . 1 1 52 52 ASN CB C 13 4.14 0.04 . . . . . 19704 1 167 . 1 1 53 53 CYS CB C 13 2.32 0.04 . . . . . 19704 1 168 . 1 1 54 54 CYS CB C 13 2.30 0.04 . . . . . 19704 1 169 . 1 1 55 55 ARG CB C 13 3.12 0.04 . . . . . 19704 1 170 . 1 1 57 57 ASP CB C 13 2.64 0.04 . . . . . 19704 1 171 . 1 1 58 58 ARG CB C 13 2.45 0.04 . . . . . 19704 1 172 . 1 1 59 59 CYS CB C 13 2.36 0.04 . . . . . 19704 1 173 . 1 1 60 60 ASN CB C 13 2.26 0.04 . . . . . 19704 1 174 . 1 1 61 61 ASN CB C 13 3.42 0.04 . . . . . 19704 1 175 . 1 1 2 2 GLU CG C 13 3.50 0.04 . . . . . 19704 1 176 . 1 1 6 6 GLN CG C 13 2.33 0.04 . . . . . 19704 1 177 . 1 1 7 7 GLN CG C 13 2.76 0.04 . . . . . 19704 1 178 . 1 1 10 10 GLN CG C 13 3.30 0.04 . . . . . 19704 1 179 . 1 1 11 11 PRO CG C 13 1.78 0.04 . . . . . 19704 1 180 . 1 1 12 12 PRO CG C 13 1.36 0.02 . . . . . 19704 1 181 . 1 1 15 15 LYS CG C 13 3.56 0.05 . . . . . 19704 1 182 . 1 1 20 20 GLU CG C 13 2.82 0.04 . . . . . 19704 1 183 . 1 1 25 25 LYS CG C 13 2.88 0.04 . . . . . 19704 1 184 . 1 1 26 26 LYS CG C 13 3.25 0.04 . . . . . 19704 1 185 . 1 1 32 32 ARG CG C 13 2.91 0.04 . . . . . 19704 1 186 . 1 1 35 35 ILE CG1 C 13 2.63 0.04 . . . . . 19704 1 187 . 1 1 36 36 ILE CG1 C 13 1.74 0.04 . . . . . 19704 1 188 . 1 1 37 37 GLU CG C 13 3.30 0.04 . . . . . 19704 1 189 . 1 1 38 38 ARG CG C 13 2.29 0.04 . . . . . 19704 1 190 . 1 1 43 43 PRO CG C 13 1.76 0.02 . . . . . 19704 1 191 . 1 1 44 44 LYS CG C 13 2.92 0.04 . . . . . 19704 1 192 . 1 1 47 47 PRO CG C 13 1.71 0.04 . . . . . 19704 1 193 . 1 1 55 55 ARG CG C 13 2.84 0.04 . . . . . 19704 1 194 . 1 1 58 58 ARG CG C 13 2.31 0.04 . . . . . 19704 1 195 . 1 1 11 11 PRO CD C 13 2.03 0.04 . . . . . 19704 1 196 . 1 1 12 12 PRO CD C 13 1.87 0.04 . . . . . 19704 1 197 . 1 1 15 15 LYS CD C 13 2.32 0.04 . . . . . 19704 1 198 . 1 1 25 25 LYS CD C 13 2.69 0.04 . . . . . 19704 1 199 . 1 1 26 26 LYS CD C 13 2.46 0.05 . . . . . 19704 1 200 . 1 1 32 32 ARG CD C 13 3.08 0.04 . . . . . 19704 1 201 . 1 1 38 38 ARG CD C 13 2.52 0.09 . . . . . 19704 1 202 . 1 1 43 43 PRO CD C 13 2.09 0.04 . . . . . 19704 1 203 . 1 1 44 44 LYS CD C 13 2.29 0.04 . . . . . 19704 1 204 . 1 1 46 46 LYS CD C 13 2.48 0.04 . . . . . 19704 1 205 . 1 1 47 47 PRO CD C 13 1.98 0.04 . . . . . 19704 1 206 . 1 1 55 55 ARG CD C 13 3.16 0.04 . . . . . 19704 1 207 . 1 1 58 58 ARG CD C 13 3.63 0.04 . . . . . 19704 1 208 . 1 1 15 15 LYS CE C 13 2.03 0.04 . . . . . 19704 1 209 . 1 1 25 25 LYS CE C 13 2.65 0.06 . . . . . 19704 1 210 . 1 1 26 26 LYS CE C 13 2.40 0.04 . . . . . 19704 1 211 . 1 1 44 44 LYS CE C 13 1.84 0.04 . . . . . 19704 1 212 . 1 1 46 46 LYS CE C 13 2.32 0.04 . . . . . 19704 1 213 . 1 1 1 1 LEU CD1 C 13 1.70 0.04 . . . . . 19704 1 214 . 1 1 13 13 THR CG2 C 13 3.28 0.05 . . . . . 19704 1 215 . 1 1 14 14 THR CG2 C 13 3.05 0.05 . . . . . 19704 1 216 . 1 1 16 16 THR CG2 C 13 2.20 0.05 . . . . . 19704 1 217 . 1 1 21 21 THR CG2 C 13 1.92 0.05 . . . . . 19704 1 218 . 1 1 34 34 THR CG2 C 13 1.97 0.05 . . . . . 19704 1 219 . 1 1 35 35 ILE CG2 C 13 2.09 0.05 . . . . . 19704 1 220 . 1 1 35 35 ILE CD1 C 13 0.95 0.04 . . . . . 19704 1 221 . 1 1 36 36 ILE CG2 C 13 1.34 0.04 . . . . . 19704 1 222 . 1 1 36 36 ILE CD1 C 13 0.81 0.04 . . . . . 19704 1 223 . 1 1 45 45 VAL CG1 C 13 3.35 0.05 . . . . . 19704 1 224 . 1 1 45 45 VAL CG2 C 13 2.05 0.05 . . . . . 19704 1 225 . 1 1 49 49 VAL CG1 C 13 2.23 0.05 . . . . . 19704 1 226 . 1 1 49 49 VAL CG2 C 13 1.59 0.04 . . . . . 19704 1 227 . 1 1 51 51 LEU CD1 C 13 1.33 0.04 . . . . . 19704 1 228 . 1 1 56 56 THR CG2 C 13 2.54 0.05 . . . . . 19704 1 stop_ save_ save_Theoretical_heteronucl_800_R1_15NH_15NH2_13CH_13CH2_13CH3 _Theoretical_heteronucl_T1_list.Sf_category theoretical_heteronucl_T1_relaxation _Theoretical_heteronucl_T1_list.Sf_framecode Theoretical_heteronucl_800_R1_15NH_15NH2_13CH_13CH2_13CH3 _Theoretical_heteronucl_T1_list.Entry_ID 19704 _Theoretical_heteronucl_T1_list.ID 1 _Theoretical_heteronucl_T1_list.Sample_condition_list_ID 1 _Theoretical_heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Theoretical_heteronucl_T1_list.Spectrometer_frequency_1H 800153761 _Theoretical_heteronucl_T1_list.T1_coherence_type Sz _Theoretical_heteronucl_T1_list.T1_val_units s-1 _Theoretical_heteronucl_T1_list.Details 'calculated from ten 200 ps long MD trajectories using the AMBER ff99SBnmr1ILDN force field' _Theoretical_heteronucl_T1_list.Text_data_format . _Theoretical_heteronucl_T1_list.Text_data . loop_ _Theoretical_T1.ID _Theoretical_T1.Assembly_atom_ID _Theoretical_T1.Entity_assembly_ID _Theoretical_T1.Entity_ID _Theoretical_T1.Comp_index_ID _Theoretical_T1.Seq_ID _Theoretical_T1.Comp_ID _Theoretical_T1.Atom_ID _Theoretical_T1.Atom_type _Theoretical_T1.Atom_isotope_number _Theoretical_T1.Val _Theoretical_T1.Val_err _Theoretical_T1.Resonance_ID _Theoretical_T1.Auth_entity_assembly_ID _Theoretical_T1.Auth_seq_ID _Theoretical_T1.Auth_comp_ID _Theoretical_T1.Auth_atom_ID _Theoretical_T1.Entry_ID _Theoretical_T1.Theoretical_heteronucl_T1_list_ID 1 . 1 1 2 2 GLU N N 15 1.97 0.07 . . . . . 19704 1 2 . 1 1 3 3 CYS N N 15 2.04 0.07 . . . . . 19704 1 3 . 1 1 4 4 HIS N N 15 2.06 0.07 . . . . . 19704 1 4 . 1 1 5 5 ASN N N 15 2.05 0.07 . . . . . 19704 1 5 . 1 1 6 6 GLN N N 15 1.98 0.07 . . . . . 19704 1 6 . 1 1 7 7 GLN N N 15 1.96 0.07 . . . . . 19704 1 7 . 1 1 8 8 SER N N 15 1.78 0.06 . . . . . 19704 1 8 . 1 1 9 9 SER N N 15 1.52 0.06 . . . . . 19704 1 9 . 1 1 10 10 GLN N N 15 1.51 0.06 . . . . . 19704 1 10 . 1 1 13 13 THR N N 15 1.89 0.07 . . . . . 19704 1 11 . 1 1 14 14 THR N N 15 1.87 0.07 . . . . . 19704 1 12 . 1 1 15 15 LYS N N 15 1.97 0.07 . . . . . 19704 1 13 . 1 1 16 16 THR N N 15 1.94 0.07 . . . . . 19704 1 14 . 1 1 17 17 CYS N N 15 1.89 0.07 . . . . . 19704 1 15 . 1 1 18 18 SER N N 15 1.63 0.06 . . . . . 19704 1 16 . 1 1 19 19 GLY N N 15 1.83 0.07 . . . . . 19704 1 17 . 1 1 20 20 GLU N N 15 1.47 0.05 . . . . . 19704 1 18 . 1 1 21 21 THR N N 15 1.92 0.07 . . . . . 19704 1 19 . 1 1 22 22 ASN N N 15 1.91 0.07 . . . . . 19704 1 20 . 1 1 23 23 CYS N N 15 2.06 0.07 . . . . . 19704 1 21 . 1 1 24 24 TYR N N 15 2.03 0.07 . . . . . 19704 1 22 . 1 1 25 25 LYS N N 15 2.09 0.07 . . . . . 19704 1 23 . 1 1 26 26 LYS N N 15 2.05 0.07 . . . . . 19704 1 24 . 1 1 27 27 TRP N N 15 2.06 0.07 . . . . . 19704 1 25 . 1 1 28 28 TRP N N 15 2.05 0.07 . . . . . 19704 1 26 . 1 1 29 29 SER N N 15 1.87 0.07 . . . . . 19704 1 27 . 1 1 30 30 ASP N N 15 1.60 0.06 . . . . . 19704 1 28 . 1 1 32 32 ARG N N 15 1.70 0.06 . . . . . 19704 1 29 . 1 1 33 33 GLY N N 15 1.36 0.05 . . . . . 19704 1 30 . 1 1 34 34 THR N N 15 1.46 0.05 . . . . . 19704 1 31 . 1 1 35 35 ILE N N 15 1.89 0.07 . . . . . 19704 1 32 . 1 1 36 36 ILE N N 15 2.03 0.07 . . . . . 19704 1 33 . 1 1 37 37 GLU N N 15 2.03 0.07 . . . . . 19704 1 34 . 1 1 38 38 ARG N N 15 2.04 0.07 . . . . . 19704 1 35 . 1 1 39 39 GLY N N 15 2.02 0.07 . . . . . 19704 1 36 . 1 1 40 40 CYS N N 15 1.99 0.07 . . . . . 19704 1 37 . 1 1 41 41 GLY N N 15 2.00 0.07 . . . . . 19704 1 38 . 1 1 42 42 CYS N N 15 1.97 0.07 . . . . . 19704 1 39 . 1 1 44 44 LYS N N 15 1.80 0.06 . . . . . 19704 1 40 . 1 1 45 45 VAL N N 15 1.84 0.07 . . . . . 19704 1 41 . 1 1 46 46 LYS N N 15 1.96 0.07 . . . . . 19704 1 42 . 1 1 48 48 GLY N N 15 1.73 0.06 . . . . . 19704 1 43 . 1 1 49 49 VAL N N 15 1.60 0.06 . . . . . 19704 1 44 . 1 1 50 50 ASN N N 15 1.92 0.07 . . . . . 19704 1 45 . 1 1 51 51 LEU N N 15 1.98 0.07 . . . . . 19704 1 46 . 1 1 52 52 ASN N N 15 2.01 0.07 . . . . . 19704 1 47 . 1 1 53 53 CYS N N 15 1.97 0.07 . . . . . 19704 1 48 . 1 1 54 54 CYS N N 15 1.90 0.07 . . . . . 19704 1 49 . 1 1 55 55 ARG N N 15 1.93 0.07 . . . . . 19704 1 50 . 1 1 56 56 THR N N 15 1.65 0.06 . . . . . 19704 1 51 . 1 1 57 57 ASP N N 15 2.01 0.07 . . . . . 19704 1 52 . 1 1 58 58 ARG N N 15 2.06 0.07 . . . . . 19704 1 53 . 1 1 59 59 CYS N N 15 2.04 0.07 . . . . . 19704 1 54 . 1 1 60 60 ASN N N 15 2.00 0.07 . . . . . 19704 1 55 . 1 1 61 61 ASN N N 15 1.85 0.07 . . . . . 19704 1 56 . 1 1 27 27 TRP NE1 N 15 1.75 0.07 . . . . . 19704 1 57 . 1 1 28 28 TRP NE1 N 15 1.71 0.07 . . . . . 19704 1 58 . 1 1 32 32 ARG NE N 15 0.84 0.04 . . . . . 19704 1 59 . 1 1 38 38 ARG NE N 15 1.65 0.07 . . . . . 19704 1 60 . 1 1 55 55 ARG NE N 15 0.53 0.03 . . . . . 19704 1 61 . 1 1 58 58 ARG NE N 15 1.23 0.06 . . . . . 19704 1 62 . 1 1 1 1 LEU CA C 13 1.40 0.06 . . . . . 19704 1 63 . 1 1 2 2 GLU CA C 13 1.38 0.06 . . . . . 19704 1 64 . 1 1 3 3 CYS CA C 13 1.36 0.06 . . . . . 19704 1 65 . 1 1 4 4 HIS CA C 13 1.37 0.06 . . . . . 19704 1 66 . 1 1 6 6 GLN CA C 13 1.39 0.06 . . . . . 19704 1 67 . 1 1 8 8 SER CA C 13 1.63 0.07 . . . . . 19704 1 68 . 1 1 10 10 GLN CA C 13 1.47 0.06 . . . . . 19704 1 69 . 1 1 11 11 PRO CA C 13 1.33 0.06 . . . . . 19704 1 70 . 1 1 12 12 PRO CA C 13 1.36 0.06 . . . . . 19704 1 71 . 1 1 14 14 THR CA C 13 1.38 0.06 . . . . . 19704 1 72 . 1 1 16 16 THR CA C 13 1.35 0.06 . . . . . 19704 1 73 . 1 1 17 17 CYS CA C 13 1.37 0.06 . . . . . 19704 1 74 . 1 1 18 18 SER CA C 13 1.25 0.05 . . . . . 19704 1 75 . 1 1 20 20 GLU CA C 13 1.34 0.06 . . . . . 19704 1 76 . 1 1 21 21 THR CA C 13 1.37 0.06 . . . . . 19704 1 77 . 1 1 22 22 ASN CA C 13 1.36 0.06 . . . . . 19704 1 78 . 1 1 23 23 CYS CA C 13 1.37 0.06 . . . . . 19704 1 79 . 1 1 24 24 TYR CA C 13 1.37 0.06 . . . . . 19704 1 80 . 1 1 25 25 LYS CA C 13 1.38 0.06 . . . . . 19704 1 81 . 1 1 26 26 LYS CA C 13 1.38 0.06 . . . . . 19704 1 82 . 1 1 27 27 TRP CA C 13 1.37 0.06 . . . . . 19704 1 83 . 1 1 29 29 SER CA C 13 1.38 0.06 . . . . . 19704 1 84 . 1 1 30 30 ASP CA C 13 1.45 0.06 . . . . . 19704 1 85 . 1 1 31 31 HIS CA C 13 1.48 0.06 . . . . . 19704 1 86 . 1 1 32 32 ARG CA C 13 1.64 0.07 . . . . . 19704 1 87 . 1 1 35 35 ILE CA C 13 1.37 0.06 . . . . . 19704 1 88 . 1 1 36 36 ILE CA C 13 1.38 0.06 . . . . . 19704 1 89 . 1 1 37 37 GLU CA C 13 1.38 0.06 . . . . . 19704 1 90 . 1 1 40 40 CYS CA C 13 1.37 0.06 . . . . . 19704 1 91 . 1 1 42 42 CYS CA C 13 1.36 0.06 . . . . . 19704 1 92 . 1 1 43 43 PRO CA C 13 1.31 0.06 . . . . . 19704 1 93 . 1 1 44 44 LYS CA C 13 1.36 0.06 . . . . . 19704 1 94 . 1 1 45 45 VAL CA C 13 1.50 0.06 . . . . . 19704 1 95 . 1 1 46 46 LYS CA C 13 1.38 0.06 . . . . . 19704 1 96 . 1 1 47 47 PRO CA C 13 1.26 0.05 . . . . . 19704 1 97 . 1 1 49 49 VAL CA C 13 1.36 0.06 . . . . . 19704 1 98 . 1 1 50 50 ASN CA C 13 1.35 0.06 . . . . . 19704 1 99 . 1 1 51 51 LEU CA C 13 1.36 0.06 . . . . . 19704 1 100 . 1 1 52 52 ASN CA C 13 1.34 0.06 . . . . . 19704 1 101 . 1 1 53 53 CYS CA C 13 1.36 0.06 . . . . . 19704 1 102 . 1 1 54 54 CYS CA C 13 1.36 0.06 . . . . . 19704 1 103 . 1 1 58 58 ARG CA C 13 1.36 0.06 . . . . . 19704 1 104 . 1 1 59 59 CYS CA C 13 1.35 0.06 . . . . . 19704 1 105 . 1 1 61 61 ASN CA C 13 1.36 0.06 . . . . . 19704 1 106 . 1 1 13 13 THR CB C 13 1.58 0.07 . . . . . 19704 1 107 . 1 1 14 14 THR CB C 13 1.58 0.07 . . . . . 19704 1 108 . 1 1 16 16 THR CB C 13 1.89 0.08 . . . . . 19704 1 109 . 1 1 21 21 THR CB C 13 1.67 0.07 . . . . . 19704 1 110 . 1 1 34 34 THR CB C 13 1.51 0.06 . . . . . 19704 1 111 . 1 1 35 35 ILE CB C 13 1.36 0.06 . . . . . 19704 1 112 . 1 1 36 36 ILE CB C 13 1.35 0.06 . . . . . 19704 1 113 . 1 1 45 45 VAL CB C 13 1.59 0.07 . . . . . 19704 1 114 . 1 1 49 49 VAL CB C 13 1.61 0.07 . . . . . 19704 1 115 . 1 1 56 56 THR CB C 13 1.35 0.06 . . . . . 19704 1 116 . 1 1 19 19 GLY CA C 13 2.50 0.10 . . . . . 19704 1 117 . 1 1 33 33 GLY CA C 13 2.75 0.11 . . . . . 19704 1 118 . 1 1 39 39 GLY CA C 13 2.60 0.10 . . . . . 19704 1 119 . 1 1 41 41 GLY CA C 13 2.62 0.10 . . . . . 19704 1 120 . 1 1 48 48 GLY CA C 13 2.52 0.10 . . . . . 19704 1 121 . 1 1 1 1 LEU CB C 13 2.78 0.11 . . . . . 19704 1 122 . 1 1 2 2 GLU CB C 13 3.20 0.13 . . . . . 19704 1 123 . 1 1 3 3 CYS CB C 13 2.63 0.11 . . . . . 19704 1 124 . 1 1 4 4 HIS CB C 13 2.69 0.11 . . . . . 19704 1 125 . 1 1 5 5 ASN CB C 13 3.25 0.13 . . . . . 19704 1 126 . 1 1 6 6 GLN CB C 13 2.78 0.11 . . . . . 19704 1 127 . 1 1 7 7 GLN CB C 13 3.26 0.13 . . . . . 19704 1 128 . 1 1 8 8 SER CB C 13 3.00 0.12 . . . . . 19704 1 129 . 1 1 9 9 SER CB C 13 3.67 0.15 . . . . . 19704 1 130 . 1 1 10 10 GLN CB C 13 3.16 0.13 . . . . . 19704 1 131 . 1 1 11 11 PRO CB C 13 1.91 0.08 . . . . . 19704 1 132 . 1 1 12 12 PRO CB C 13 1.83 0.08 . . . . . 19704 1 133 . 1 1 15 15 LYS CB C 13 3.95 0.16 . . . . . 19704 1 134 . 1 1 18 18 SER CB C 13 2.21 0.09 . . . . . 19704 1 135 . 1 1 20 20 GLU CB C 13 2.70 0.11 . . . . . 19704 1 136 . 1 1 22 22 ASN CB C 13 2.60 0.10 . . . . . 19704 1 137 . 1 1 23 23 CYS CB C 13 2.60 0.10 . . . . . 19704 1 138 . 1 1 24 24 TYR CB C 13 2.70 0.11 . . . . . 19704 1 139 . 1 1 25 25 LYS CB C 13 2.73 0.11 . . . . . 19704 1 140 . 1 1 26 26 LYS CB C 13 2.85 0.12 . . . . . 19704 1 141 . 1 1 27 27 TRP CB C 13 2.66 0.11 . . . . . 19704 1 142 . 1 1 28 28 TRP CB C 13 2.70 0.11 . . . . . 19704 1 143 . 1 1 29 29 SER CB C 13 2.37 0.10 . . . . . 19704 1 144 . 1 1 30 30 ASP CB C 13 2.76 0.12 . . . . . 19704 1 145 . 1 1 31 31 HIS CB C 13 3.88 0.15 . . . . . 19704 1 146 . 1 1 32 32 ARG CB C 13 3.50 0.14 . . . . . 19704 1 147 . 1 1 37 37 GLU CB C 13 3.11 0.15 . . . . . 19704 1 148 . 1 1 38 38 ARG CB C 13 2.63 0.11 . . . . . 19704 1 149 . 1 1 40 40 CYS CB C 13 2.73 0.11 . . . . . 19704 1 150 . 1 1 42 42 CYS CB C 13 2.63 0.11 . . . . . 19704 1 151 . 1 1 43 43 PRO CB C 13 1.91 0.08 . . . . . 19704 1 152 . 1 1 44 44 LYS CB C 13 3.66 0.14 . . . . . 19704 1 153 . 1 1 46 46 LYS CB C 13 3.53 0.14 . . . . . 19704 1 154 . 1 1 47 47 PRO CB C 13 1.90 0.08 . . . . . 19704 1 155 . 1 1 50 50 ASN CB C 13 2.93 0.12 . . . . . 19704 1 156 . 1 1 51 51 LEU CB C 13 2.59 0.10 . . . . . 19704 1 157 . 1 1 52 52 ASN CB C 13 2.71 0.11 . . . . . 19704 1 158 . 1 1 53 53 CYS CB C 13 2.55 0.10 . . . . . 19704 1 159 . 1 1 54 54 CYS CB C 13 2.62 0.10 . . . . . 19704 1 160 . 1 1 55 55 ARG CB C 13 3.85 0.15 . . . . . 19704 1 161 . 1 1 57 57 ASP CB C 13 3.47 0.14 . . . . . 19704 1 162 . 1 1 58 58 ARG CB C 13 2.67 0.11 . . . . . 19704 1 163 . 1 1 59 59 CYS CB C 13 2.64 0.11 . . . . . 19704 1 164 . 1 1 60 60 ASN CB C 13 2.68 0.11 . . . . . 19704 1 165 . 1 1 61 61 ASN CB C 13 3.20 0.13 . . . . . 19704 1 166 . 1 1 2 2 GLU CG C 13 2.99 0.13 . . . . . 19704 1 167 . 1 1 6 6 GLN CG C 13 2.78 0.11 . . . . . 19704 1 168 . 1 1 7 7 GLN CG C 13 3.37 0.14 . . . . . 19704 1 169 . 1 1 10 10 GLN CG C 13 3.37 0.14 . . . . . 19704 1 170 . 1 1 11 11 PRO CG C 13 1.52 0.06 . . . . . 19704 1 171 . 1 1 12 12 PRO CG C 13 1.30 0.21 . . . . . 19704 1 172 . 1 1 15 15 LYS CG C 13 3.65 0.15 . . . . . 19704 1 173 . 1 1 20 20 GLU CG C 13 2.70 0.11 . . . . . 19704 1 174 . 1 1 25 25 LYS CG C 13 2.74 0.11 . . . . . 19704 1 175 . 1 1 26 26 LYS CG C 13 2.75 0.11 . . . . . 19704 1 176 . 1 1 32 32 ARG CG C 13 3.36 0.28 . . . . . 19704 1 177 . 1 1 35 35 ILE CG1 C 13 3.03 0.13 . . . . . 19704 1 178 . 1 1 36 36 ILE CG1 C 13 2.00 0.10 . . . . . 19704 1 179 . 1 1 37 37 GLU CG C 13 2.90 0.14 . . . . . 19704 1 180 . 1 1 38 38 ARG CG C 13 2.58 0.10 . . . . . 19704 1 181 . 1 1 43 43 PRO CG C 13 1.73 0.07 . . . . . 19704 1 182 . 1 1 44 44 LYS CG C 13 3.32 0.13 . . . . . 19704 1 183 . 1 1 47 47 PRO CG C 13 1.60 0.07 . . . . . 19704 1 184 . 1 1 55 55 ARG CG C 13 3.46 0.14 . . . . . 19704 1 185 . 1 1 58 58 ARG CG C 13 2.58 0.10 . . . . . 19704 1 186 . 1 1 11 11 PRO CD C 13 2.28 0.09 . . . . . 19704 1 187 . 1 1 12 12 PRO CD C 13 2.13 0.09 . . . . . 19704 1 188 . 1 1 15 15 LYS CD C 13 2.93 0.12 . . . . . 19704 1 189 . 1 1 25 25 LYS CD C 13 3.94 0.16 . . . . . 19704 1 190 . 1 1 26 26 LYS CD C 13 2.38 0.10 . . . . . 19704 1 191 . 1 1 32 32 ARG CD C 13 3.12 0.13 . . . . . 19704 1 192 . 1 1 38 38 ARG CD C 13 2.63 0.11 . . . . . 19704 1 193 . 1 1 43 43 PRO CD C 13 2.37 0.10 . . . . . 19704 1 194 . 1 1 44 44 LYS CD C 13 2.62 0.10 . . . . . 19704 1 195 . 1 1 46 46 LYS CD C 13 2.56 0.10 . . . . . 19704 1 196 . 1 1 47 47 PRO CD C 13 2.21 0.09 . . . . . 19704 1 197 . 1 1 55 55 ARG CD C 13 3.61 0.15 . . . . . 19704 1 198 . 1 1 58 58 ARG CD C 13 2.82 0.12 . . . . . 19704 1 199 . 1 1 15 15 LYS CE C 13 2.13 0.08 . . . . . 19704 1 200 . 1 1 25 25 LYS CE C 13 3.77 0.16 . . . . . 19704 1 201 . 1 1 26 26 LYS CE C 13 2.17 0.09 . . . . . 19704 1 202 . 1 1 44 44 LYS CE C 13 1.63 0.06 . . . . . 19704 1 203 . 1 1 46 46 LYS CE C 13 1.74 0.07 . . . . . 19704 1 204 . 1 1 1 1 LEU CD1 C 13 1.63 0.07 . . . . . 19704 1 205 . 1 1 13 13 THR CG2 C 13 1.28 0.05 . . . . . 19704 1 206 . 1 1 14 14 THR CG2 C 13 0.84 0.04 . . . . . 19704 1 207 . 1 1 16 16 THR CG2 C 13 1.09 0.04 . . . . . 19704 1 208 . 1 1 21 21 THR CG2 C 13 0.84 0.03 . . . . . 19704 1 209 . 1 1 34 34 THR CG2 C 13 0.91 0.04 . . . . . 19704 1 210 . 1 1 35 35 ILE CG2 C 13 5.52 0.25 . . . . . 19704 1 211 . 1 1 35 35 ILE CD1 C 13 1.45 0.06 . . . . . 19704 1 212 . 1 1 36 36 ILE CG2 C 13 3.56 0.14 . . . . . 19704 1 213 . 1 1 36 36 ILE CD1 C 13 1.13 0.05 . . . . . 19704 1 214 . 1 1 45 45 VAL CG1 C 13 3.48 0.14 . . . . . 19704 1 215 . 1 1 45 45 VAL CG2 C 13 1.87 0.08 . . . . . 19704 1 216 . 1 1 49 49 VAL CG1 C 13 1.79 0.08 . . . . . 19704 1 217 . 1 1 49 49 VAL CG2 C 13 2.16 0.18 . . . . . 19704 1 218 . 1 1 51 51 LEU CD1 C 13 0.90 0.04 . . . . . 19704 1 219 . 1 1 56 56 THR CG2 C 13 0.77 0.03 . . . . . 19704 1 stop_ save_ save_Theoretical_heteronucl_800_R1_15NH_15NH2_13CH_13CH2_13CH3_2 _Theoretical_heteronucl_T1_list.Sf_category theoretical_heteronucl_T1_relaxation _Theoretical_heteronucl_T1_list.Sf_framecode Theoretical_heteronucl_800_R1_15NH_15NH2_13CH_13CH2_13CH3_2 _Theoretical_heteronucl_T1_list.Entry_ID 19704 _Theoretical_heteronucl_T1_list.ID 2 _Theoretical_heteronucl_T1_list.Sample_condition_list_ID 1 _Theoretical_heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Theoretical_heteronucl_T1_list.Spectrometer_frequency_1H 800153761 _Theoretical_heteronucl_T1_list.T1_coherence_type Sz _Theoretical_heteronucl_T1_list.T1_val_units s-1 _Theoretical_heteronucl_T1_list.Details 'calculated from ten 200 ps long MD trajectories using the CHARMM36 force field' _Theoretical_heteronucl_T1_list.Text_data_format . _Theoretical_heteronucl_T1_list.Text_data . loop_ _Theoretical_T1.ID _Theoretical_T1.Assembly_atom_ID _Theoretical_T1.Entity_assembly_ID _Theoretical_T1.Entity_ID _Theoretical_T1.Comp_index_ID _Theoretical_T1.Seq_ID _Theoretical_T1.Comp_ID _Theoretical_T1.Atom_ID _Theoretical_T1.Atom_type _Theoretical_T1.Atom_isotope_number _Theoretical_T1.Val _Theoretical_T1.Val_err _Theoretical_T1.Resonance_ID _Theoretical_T1.Auth_entity_assembly_ID _Theoretical_T1.Auth_seq_ID _Theoretical_T1.Auth_comp_ID _Theoretical_T1.Auth_atom_ID _Theoretical_T1.Entry_ID _Theoretical_T1.Theoretical_heteronucl_T1_list_ID 1 . 1 1 2 2 GLU N N 15 1.95 0.07 . . . . . 19704 2 2 . 1 1 3 3 CYS N N 15 2.03 0.07 . . . . . 19704 2 3 . 1 1 4 4 HIS N N 15 2.05 0.07 . . . . . 19704 2 4 . 1 1 5 5 ASN N N 15 2.00 0.07 . . . . . 19704 2 5 . 1 1 6 6 GLN N N 15 1.98 0.07 . . . . . 19704 2 6 . 1 1 7 7 GLN N N 15 1.94 0.07 . . . . . 19704 2 7 . 1 1 8 8 SER N N 15 1.89 0.07 . . . . . 19704 2 8 . 1 1 9 9 SER N N 15 1.80 0.07 . . . . . 19704 2 9 . 1 1 10 10 GLN N N 15 1.78 0.06 . . . . . 19704 2 10 . 1 1 13 13 THR N N 15 1.94 0.07 . . . . . 19704 2 11 . 1 1 14 14 THR N N 15 1.84 0.07 . . . . . 19704 2 12 . 1 1 15 15 LYS N N 15 1.99 0.07 . . . . . 19704 2 13 . 1 1 16 16 THR N N 15 1.90 0.07 . . . . . 19704 2 14 . 1 1 17 17 CYS N N 15 1.95 0.07 . . . . . 19704 2 15 . 1 1 18 18 SER N N 15 1.82 0.07 . . . . . 19704 2 16 . 1 1 19 19 GLY N N 15 1.74 0.06 . . . . . 19704 2 17 . 1 1 20 20 GLU N N 15 1.46 0.05 . . . . . 19704 2 18 . 1 1 21 21 THR N N 15 1.94 0.07 . . . . . 19704 2 19 . 1 1 22 22 ASN N N 15 1.91 0.07 . . . . . 19704 2 20 . 1 1 23 23 CYS N N 15 2.05 0.07 . . . . . 19704 2 21 . 1 1 24 24 TYR N N 15 2.04 0.07 . . . . . 19704 2 22 . 1 1 25 25 LYS N N 15 2.08 0.07 . . . . . 19704 2 23 . 1 1 26 26 LYS N N 15 2.05 0.07 . . . . . 19704 2 24 . 1 1 27 27 TRP N N 15 2.08 0.07 . . . . . 19704 2 25 . 1 1 28 28 TRP N N 15 2.07 0.07 . . . . . 19704 2 26 . 1 1 29 29 SER N N 15 1.92 0.07 . . . . . 19704 2 27 . 1 1 30 30 ASP N N 15 1.81 0.06 . . . . . 19704 2 28 . 1 1 32 32 ARG N N 15 1.39 0.08 . . . . . 19704 2 29 . 1 1 33 33 GLY N N 15 1.23 0.06 . . . . . 19704 2 30 . 1 1 34 34 THR N N 15 1.62 0.06 . . . . . 19704 2 31 . 1 1 35 35 ILE N N 15 1.94 0.07 . . . . . 19704 2 32 . 1 1 36 36 ILE N N 15 2.03 0.07 . . . . . 19704 2 33 . 1 1 37 37 GLU N N 15 2.03 0.07 . . . . . 19704 2 34 . 1 1 38 38 ARG N N 15 2.00 0.07 . . . . . 19704 2 35 . 1 1 39 39 GLY N N 15 2.01 0.07 . . . . . 19704 2 36 . 1 1 40 40 CYS N N 15 1.97 0.07 . . . . . 19704 2 37 . 1 1 41 41 GLY N N 15 1.99 0.07 . . . . . 19704 2 38 . 1 1 42 42 CYS N N 15 1.88 0.07 . . . . . 19704 2 39 . 1 1 44 44 LYS N N 15 1.85 0.07 . . . . . 19704 2 40 . 1 1 45 45 VAL N N 15 1.81 0.07 . . . . . 19704 2 41 . 1 1 46 46 LYS N N 15 1.83 0.07 . . . . . 19704 2 42 . 1 1 48 48 GLY N N 15 1.67 0.06 . . . . . 19704 2 43 . 1 1 49 49 VAL N N 15 1.59 0.06 . . . . . 19704 2 44 . 1 1 50 50 ASN N N 15 1.91 0.07 . . . . . 19704 2 45 . 1 1 51 51 LEU N N 15 1.97 0.07 . . . . . 19704 2 46 . 1 1 52 52 ASN N N 15 2.02 0.07 . . . . . 19704 2 47 . 1 1 53 53 CYS N N 15 1.95 0.07 . . . . . 19704 2 48 . 1 1 54 54 CYS N N 15 2.01 0.07 . . . . . 19704 2 49 . 1 1 55 55 ARG N N 15 1.97 0.07 . . . . . 19704 2 50 . 1 1 56 56 THR N N 15 1.75 0.07 . . . . . 19704 2 51 . 1 1 57 57 ASP N N 15 1.94 0.07 . . . . . 19704 2 52 . 1 1 58 58 ARG N N 15 2.03 0.07 . . . . . 19704 2 53 . 1 1 59 59 CYS N N 15 1.99 0.07 . . . . . 19704 2 54 . 1 1 60 60 ASN N N 15 1.99 0.07 . . . . . 19704 2 55 . 1 1 61 61 ASN N N 15 1.80 0.07 . . . . . 19704 2 56 . 1 1 27 27 TRP NE1 N 15 1.74 0.07 . . . . . 19704 2 57 . 1 1 28 28 TRP NE1 N 15 1.71 0.07 . . . . . 19704 2 58 . 1 1 32 32 ARG NE N 15 1.10 0.06 . . . . . 19704 2 59 . 1 1 38 38 ARG NE N 15 1.65 0.07 . . . . . 19704 2 60 . 1 1 55 55 ARG NE N 15 1.02 0.05 . . . . . 19704 2 61 . 1 1 58 58 ARG NE N 15 1.45 0.06 . . . . . 19704 2 62 . 1 1 1 1 LEU CA C 13 1.64 0.07 . . . . . 19704 2 63 . 1 1 2 2 GLU CA C 13 1.38 0.06 . . . . . 19704 2 64 . 1 1 3 3 CYS CA C 13 1.37 0.06 . . . . . 19704 2 65 . 1 1 4 4 HIS CA C 13 1.38 0.06 . . . . . 19704 2 66 . 1 1 6 6 GLN CA C 13 1.42 0.06 . . . . . 19704 2 67 . 1 1 8 8 SER CA C 13 1.47 0.06 . . . . . 19704 2 68 . 1 1 10 10 GLN CA C 13 1.42 0.06 . . . . . 19704 2 69 . 1 1 11 11 PRO CA C 13 1.32 0.06 . . . . . 19704 2 70 . 1 1 12 12 PRO CA C 13 1.35 0.06 . . . . . 19704 2 71 . 1 1 14 14 THR CA C 13 1.39 0.06 . . . . . 19704 2 72 . 1 1 16 16 THR CA C 13 1.35 0.06 . . . . . 19704 2 73 . 1 1 17 17 CYS CA C 13 1.47 0.06 . . . . . 19704 2 74 . 1 1 18 18 SER CA C 13 1.39 0.06 . . . . . 19704 2 75 . 1 1 20 20 GLU CA C 13 1.37 0.06 . . . . . 19704 2 76 . 1 1 21 21 THR CA C 13 1.37 0.06 . . . . . 19704 2 77 . 1 1 22 22 ASN CA C 13 1.37 0.06 . . . . . 19704 2 78 . 1 1 23 23 CYS CA C 13 1.37 0.06 . . . . . 19704 2 79 . 1 1 24 24 TYR CA C 13 1.37 0.06 . . . . . 19704 2 80 . 1 1 25 25 LYS CA C 13 1.39 0.06 . . . . . 19704 2 81 . 1 1 26 26 LYS CA C 13 1.39 0.06 . . . . . 19704 2 82 . 1 1 27 27 TRP CA C 13 1.37 0.06 . . . . . 19704 2 83 . 1 1 29 29 SER CA C 13 1.34 0.06 . . . . . 19704 2 84 . 1 1 30 30 ASP CA C 13 1.33 0.06 . . . . . 19704 2 85 . 1 1 31 31 HIS CA C 13 1.30 0.06 . . . . . 19704 2 86 . 1 1 32 32 ARG CA C 13 1.33 0.06 . . . . . 19704 2 87 . 1 1 35 35 ILE CA C 13 1.36 0.06 . . . . . 19704 2 88 . 1 1 36 36 ILE CA C 13 1.37 0.06 . . . . . 19704 2 89 . 1 1 37 37 GLU CA C 13 1.38 0.06 . . . . . 19704 2 90 . 1 1 40 40 CYS CA C 13 1.37 0.06 . . . . . 19704 2 91 . 1 1 42 42 CYS CA C 13 1.37 0.06 . . . . . 19704 2 92 . 1 1 43 43 PRO CA C 13 1.33 0.06 . . . . . 19704 2 93 . 1 1 44 44 LYS CA C 13 1.38 0.06 . . . . . 19704 2 94 . 1 1 45 45 VAL CA C 13 1.63 0.07 . . . . . 19704 2 95 . 1 1 46 46 LYS CA C 13 1.50 0.06 . . . . . 19704 2 96 . 1 1 47 47 PRO CA C 13 1.29 0.05 . . . . . 19704 2 97 . 1 1 49 49 VAL CA C 13 1.39 0.06 . . . . . 19704 2 98 . 1 1 50 50 ASN CA C 13 1.37 0.06 . . . . . 19704 2 99 . 1 1 51 51 LEU CA C 13 1.38 0.06 . . . . . 19704 2 100 . 1 1 52 52 ASN CA C 13 1.35 0.06 . . . . . 19704 2 101 . 1 1 53 53 CYS CA C 13 1.36 0.06 . . . . . 19704 2 102 . 1 1 54 54 CYS CA C 13 1.36 0.06 . . . . . 19704 2 103 . 1 1 58 58 ARG CA C 13 1.38 0.06 . . . . . 19704 2 104 . 1 1 59 59 CYS CA C 13 1.36 0.06 . . . . . 19704 2 105 . 1 1 61 61 ASN CA C 13 1.46 0.06 . . . . . 19704 2 106 . 1 1 13 13 THR CB C 13 1.56 0.07 . . . . . 19704 2 107 . 1 1 14 14 THR CB C 13 1.56 0.07 . . . . . 19704 2 108 . 1 1 16 16 THR CB C 13 2.09 0.09 . . . . . 19704 2 109 . 1 1 21 21 THR CB C 13 1.57 0.07 . . . . . 19704 2 110 . 1 1 34 34 THR CB C 13 1.28 0.05 . . . . . 19704 2 111 . 1 1 35 35 ILE CB C 13 1.31 0.06 . . . . . 19704 2 112 . 1 1 36 36 ILE CB C 13 1.36 0.06 . . . . . 19704 2 113 . 1 1 45 45 VAL CB C 13 1.74 0.07 . . . . . 19704 2 114 . 1 1 49 49 VAL CB C 13 1.53 0.07 . . . . . 19704 2 115 . 1 1 56 56 THR CB C 13 1.70 0.07 . . . . . 19704 2 116 . 1 1 19 19 GLY CA C 13 2.56 0.10 . . . . . 19704 2 117 . 1 1 33 33 GLY CA C 13 2.42 0.10 . . . . . 19704 2 118 . 1 1 39 39 GLY CA C 13 2.62 0.10 . . . . . 19704 2 119 . 1 1 41 41 GLY CA C 13 2.61 0.10 . . . . . 19704 2 120 . 1 1 48 48 GLY CA C 13 2.52 0.10 . . . . . 19704 2 121 . 1 1 1 1 LEU CB C 13 3.86 0.16 . . . . . 19704 2 122 . 1 1 2 2 GLU CB C 13 3.36 0.14 . . . . . 19704 2 123 . 1 1 3 3 CYS CB C 13 2.65 0.11 . . . . . 19704 2 124 . 1 1 4 4 HIS CB C 13 2.70 0.11 . . . . . 19704 2 125 . 1 1 5 5 ASN CB C 13 3.13 0.13 . . . . . 19704 2 126 . 1 1 6 6 GLN CB C 13 2.87 0.12 . . . . . 19704 2 127 . 1 1 7 7 GLN CB C 13 3.23 0.13 . . . . . 19704 2 128 . 1 1 8 8 SER CB C 13 3.54 0.15 . . . . . 19704 2 129 . 1 1 9 9 SER CB C 13 3.57 0.14 . . . . . 19704 2 130 . 1 1 10 10 GLN CB C 13 2.80 0.11 . . . . . 19704 2 131 . 1 1 11 11 PRO CB C 13 2.02 0.09 . . . . . 19704 2 132 . 1 1 12 12 PRO CB C 13 1.74 0.08 . . . . . 19704 2 133 . 1 1 15 15 LYS CB C 13 3.60 0.15 . . . . . 19704 2 134 . 1 1 18 18 SER CB C 13 4.30 0.17 . . . . . 19704 2 135 . 1 1 20 20 GLU CB C 13 2.78 0.12 . . . . . 19704 2 136 . 1 1 22 22 ASN CB C 13 2.62 0.11 . . . . . 19704 2 137 . 1 1 23 23 CYS CB C 13 2.63 0.11 . . . . . 19704 2 138 . 1 1 24 24 TYR CB C 13 2.70 0.11 . . . . . 19704 2 139 . 1 1 25 25 LYS CB C 13 3.32 0.13 . . . . . 19704 2 140 . 1 1 26 26 LYS CB C 13 2.51 0.14 . . . . . 19704 2 141 . 1 1 27 27 TRP CB C 13 2.67 0.11 . . . . . 19704 2 142 . 1 1 28 28 TRP CB C 13 2.66 0.11 . . . . . 19704 2 143 . 1 1 29 29 SER CB C 13 4.11 0.16 . . . . . 19704 2 144 . 1 1 30 30 ASP CB C 13 2.60 0.11 . . . . . 19704 2 145 . 1 1 31 31 HIS CB C 13 2.65 0.11 . . . . . 19704 2 146 . 1 1 32 32 ARG CB C 13 2.72 0.11 . . . . . 19704 2 147 . 1 1 37 37 GLU CB C 13 3.43 0.14 . . . . . 19704 2 148 . 1 1 38 38 ARG CB C 13 2.71 0.11 . . . . . 19704 2 149 . 1 1 40 40 CYS CB C 13 2.80 0.11 . . . . . 19704 2 150 . 1 1 42 42 CYS CB C 13 2.65 0.11 . . . . . 19704 2 151 . 1 1 43 43 PRO CB C 13 2.21 0.10 . . . . . 19704 2 152 . 1 1 44 44 LYS CB C 13 3.07 0.12 . . . . . 19704 2 153 . 1 1 46 46 LYS CB C 13 3.70 0.15 . . . . . 19704 2 154 . 1 1 47 47 PRO CB C 13 1.87 0.08 . . . . . 19704 2 155 . 1 1 50 50 ASN CB C 13 2.64 0.11 . . . . . 19704 2 156 . 1 1 51 51 LEU CB C 13 2.63 0.11 . . . . . 19704 2 157 . 1 1 52 52 ASN CB C 13 3.64 0.15 . . . . . 19704 2 158 . 1 1 53 53 CYS CB C 13 2.59 0.10 . . . . . 19704 2 159 . 1 1 54 54 CYS CB C 13 2.65 0.11 . . . . . 19704 2 160 . 1 1 55 55 ARG CB C 13 3.09 0.12 . . . . . 19704 2 161 . 1 1 57 57 ASP CB C 13 2.71 0.11 . . . . . 19704 2 162 . 1 1 58 58 ARG CB C 13 2.68 0.11 . . . . . 19704 2 163 . 1 1 59 59 CYS CB C 13 2.65 0.11 . . . . . 19704 2 164 . 1 1 60 60 ASN CB C 13 2.67 0.11 . . . . . 19704 2 165 . 1 1 61 61 ASN CB C 13 3.29 0.13 . . . . . 19704 2 166 . 1 1 2 2 GLU CG C 13 3.09 0.13 . . . . . 19704 2 167 . 1 1 6 6 GLN CG C 13 2.83 0.12 . . . . . 19704 2 168 . 1 1 7 7 GLN CG C 13 3.58 0.14 . . . . . 19704 2 169 . 1 1 10 10 GLN CG C 13 3.17 0.13 . . . . . 19704 2 170 . 1 1 11 11 PRO CG C 13 1.94 0.09 . . . . . 19704 2 171 . 1 1 12 12 PRO CG C 13 1.64 0.07 . . . . . 19704 2 172 . 1 1 15 15 LYS CG C 13 3.55 0.14 . . . . . 19704 2 173 . 1 1 20 20 GLU CG C 13 2.80 0.12 . . . . . 19704 2 174 . 1 1 25 25 LYS CG C 13 3.30 0.13 . . . . . 19704 2 175 . 1 1 26 26 LYS CG C 13 2.41 0.11 . . . . . 19704 2 176 . 1 1 32 32 ARG CG C 13 2.97 0.14 . . . . . 19704 2 177 . 1 1 35 35 ILE CG1 C 13 2.68 0.13 . . . . . 19704 2 178 . 1 1 36 36 ILE CG1 C 13 1.56 0.07 . . . . . 19704 2 179 . 1 1 37 37 GLU CG C 13 3.18 0.13 . . . . . 19704 2 180 . 1 1 38 38 ARG CG C 13 2.97 0.12 . . . . . 19704 2 181 . 1 1 43 43 PRO CG C 13 2.09 0.09 . . . . . 19704 2 182 . 1 1 44 44 LYS CG C 13 3.64 0.14 . . . . . 19704 2 183 . 1 1 47 47 PRO CG C 13 1.81 0.08 . . . . . 19704 2 184 . 1 1 55 55 ARG CG C 13 3.15 0.14 . . . . . 19704 2 185 . 1 1 58 58 ARG CG C 13 2.50 0.11 . . . . . 19704 2 186 . 1 1 11 11 PRO CD C 13 2.42 0.10 . . . . . 19704 2 187 . 1 1 12 12 PRO CD C 13 2.35 0.09 . . . . . 19704 2 188 . 1 1 15 15 LYS CD C 13 2.91 0.12 . . . . . 19704 2 189 . 1 1 25 25 LYS CD C 13 2.79 0.12 . . . . . 19704 2 190 . 1 1 26 26 LYS CD C 13 2.18 0.09 . . . . . 19704 2 191 . 1 1 32 32 ARG CD C 13 2.94 0.14 . . . . . 19704 2 192 . 1 1 38 38 ARG CD C 13 3.03 0.13 . . . . . 19704 2 193 . 1 1 43 43 PRO CD C 13 2.46 0.10 . . . . . 19704 2 194 . 1 1 44 44 LYS CD C 13 3.03 0.12 . . . . . 19704 2 195 . 1 1 46 46 LYS CD C 13 2.92 0.12 . . . . . 19704 2 196 . 1 1 47 47 PRO CD C 13 2.39 0.10 . . . . . 19704 2 197 . 1 1 55 55 ARG CD C 13 3.34 0.14 . . . . . 19704 2 198 . 1 1 58 58 ARG CD C 13 2.66 0.13 . . . . . 19704 2 199 . 1 1 15 15 LYS CE C 13 2.74 0.11 . . . . . 19704 2 200 . 1 1 25 25 LYS CE C 13 2.65 0.11 . . . . . 19704 2 201 . 1 1 26 26 LYS CE C 13 1.98 0.08 . . . . . 19704 2 202 . 1 1 44 44 LYS CE C 13 2.64 0.10 . . . . . 19704 2 203 . 1 1 46 46 LYS CE C 13 2.72 0.11 . . . . . 19704 2 204 . 1 1 1 1 LEU CD1 C 13 1.41 0.06 . . . . . 19704 2 205 . 1 1 13 13 THR CG2 C 13 3.41 0.15 . . . . . 19704 2 206 . 1 1 14 14 THR CG2 C 13 2.85 0.12 . . . . . 19704 2 207 . 1 1 16 16 THR CG2 C 13 3.63 0.14 . . . . . 19704 2 208 . 1 1 21 21 THR CG2 C 13 2.84 0.11 . . . . . 19704 2 209 . 1 1 34 34 THR CG2 C 13 3.36 0.13 . . . . . 19704 2 210 . 1 1 35 35 ILE CG2 C 13 5.02 0.19 . . . . . 19704 2 211 . 1 1 35 35 ILE CD1 C 13 0.95 0.04 . . . . . 19704 2 212 . 1 1 36 36 ILE CG2 C 13 3.27 0.13 . . . . . 19704 2 213 . 1 1 36 36 ILE CD1 C 13 1.09 0.05 . . . . . 19704 2 214 . 1 1 45 45 VAL CG1 C 13 3.01 0.12 . . . . . 19704 2 215 . 1 1 45 45 VAL CG2 C 13 1.56 0.06 . . . . . 19704 2 216 . 1 1 49 49 VAL CG1 C 13 1.71 0.07 . . . . . 19704 2 217 . 1 1 49 49 VAL CG2 C 13 1.47 0.06 . . . . . 19704 2 218 . 1 1 51 51 LEU CD1 C 13 0.85 0.03 . . . . . 19704 2 219 . 1 1 56 56 THR CG2 C 13 3.69 0.15 . . . . . 19704 2 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_Neurotoxin_II_800_R2_15NH_15NHD _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode Neurotoxin_II_800_R2_15NH_15NHD _Heteronucl_T2_list.Entry_ID 19704 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'single scan interleaving' _Heteronucl_T2_list.Spectrometer_frequency_1H 800153761 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details 'For 15NHD/15NDH groups mean 15N R2 values (15NR2[15NHD]+15NR2[15NDH])/2 were presented.' _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 23 '2D(1H-15N) spectra set for 15N R2' . . . 19704 1 30 '2D(1H-15N) spectra set for 15N R2' . . . 19704 1 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 2 $CARA . . 19704 1 3 $Mathematica . . 19704 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 2 2 GLU N N 15 6.64 0.27 . . . . . . . 19704 1 2 . 1 1 3 3 CYS N N 15 7.05 0.28 . . . . . . . 19704 1 3 . 1 1 4 4 HIS N N 15 5.86 0.25 . . . . . . . 19704 1 4 . 1 1 5 5 ASN N N 15 12.60 0.50 . . . . . . . 19704 1 5 . 1 1 6 6 GLN N N 15 5.84 0.23 . . . . . . . 19704 1 6 . 1 1 7 7 GLN N N 15 7.24 0.29 . . . . . . . 19704 1 7 . 1 1 8 8 SER N N 15 5.32 0.21 . . . . . . . 19704 1 8 . 1 1 9 9 SER N N 15 12.88 0.80 . . . . . . . 19704 1 9 . 1 1 10 10 GLN N N 15 5.24 0.21 . . . . . . . 19704 1 10 . 1 1 13 13 THR N N 15 5.27 0.21 . . . . . . . 19704 1 11 . 1 1 14 14 THR N N 15 5.30 0.21 . . . . . . . 19704 1 12 . 1 1 15 15 LYS N N 15 12.00 0.96 . . . . . . . 19704 1 13 . 1 1 16 16 THR N N 15 7.07 0.28 . . . . . . . 19704 1 14 . 1 1 17 17 CYS N N 15 9.12 0.36 . . . . . . . 19704 1 15 . 1 1 18 18 SER N N 15 8.20 0.33 . . . . . . . 19704 1 16 . 1 1 19 19 GLY N N 15 5.34 0.39 . . . . . . . 19704 1 17 . 1 1 20 20 GLU N N 15 4.85 0.19 . . . . . . . 19704 1 18 . 1 1 21 21 THR N N 15 11.10 0.44 . . . . . . . 19704 1 19 . 1 1 22 22 ASN N N 15 5.22 0.21 . . . . . . . 19704 1 20 . 1 1 23 23 CYS N N 15 5.17 0.21 . . . . . . . 19704 1 21 . 1 1 24 24 TYR N N 15 5.17 0.21 . . . . . . . 19704 1 22 . 1 1 25 25 LYS N N 15 5.70 0.23 . . . . . . . 19704 1 23 . 1 1 26 26 LYS N N 15 5.90 0.24 . . . . . . . 19704 1 24 . 1 1 27 27 TRP N N 15 5.61 0.22 . . . . . . . 19704 1 25 . 1 1 28 28 TRP N N 15 5.40 0.22 . . . . . . . 19704 1 26 . 1 1 29 29 SER N N 15 5.00 0.20 . . . . . . . 19704 1 27 . 1 1 30 30 ASP N N 15 4.91 0.20 . . . . . . . 19704 1 28 . 1 1 32 32 ARG N N 15 6.17 0.25 . . . . . . . 19704 1 29 . 1 1 33 33 GLY N N 15 3.96 0.16 . . . . . . . 19704 1 30 . 1 1 34 34 THR N N 15 4.15 0.17 . . . . . . . 19704 1 31 . 1 1 35 35 ILE N N 15 5.42 0.22 . . . . . . . 19704 1 32 . 1 1 36 36 ILE N N 15 5.41 0.47 . . . . . . . 19704 1 33 . 1 1 37 37 GLU N N 15 6.43 0.26 . . . . . . . 19704 1 34 . 1 1 38 38 ARG N N 15 5.12 0.20 . . . . . . . 19704 1 35 . 1 1 39 39 GLY N N 15 7.91 0.32 . . . . . . . 19704 1 36 . 1 1 40 40 CYS N N 15 5.27 0.42 . . . . . . . 19704 1 37 . 1 1 41 41 GLY N N 15 5.05 0.20 . . . . . . . 19704 1 38 . 1 1 42 42 CYS N N 15 4.58 0.18 . . . . . . . 19704 1 39 . 1 1 44 44 LYS N N 15 4.28 0.17 . . . . . . . 19704 1 40 . 1 1 45 45 VAL N N 15 4.29 0.17 . . . . . . . 19704 1 41 . 1 1 46 46 LYS N N 15 4.22 0.17 . . . . . . . 19704 1 42 . 1 1 48 48 GLY N N 15 3.99 0.16 . . . . . . . 19704 1 43 . 1 1 49 49 VAL N N 15 4.62 0.18 . . . . . . . 19704 1 44 . 1 1 50 50 ASN N N 15 4.93 0.20 . . . . . . . 19704 1 45 . 1 1 51 51 LEU N N 15 4.96 0.20 . . . . . . . 19704 1 46 . 1 1 52 52 ASN N N 15 5.16 0.21 . . . . . . . 19704 1 47 . 1 1 53 53 CYS N N 15 4.42 0.18 . . . . . . . 19704 1 48 . 1 1 54 54 CYS N N 15 5.06 0.20 . . . . . . . 19704 1 49 . 1 1 55 55 ARG N N 15 4.67 0.19 . . . . . . . 19704 1 50 . 1 1 56 56 THR N N 15 5.53 0.22 . . . . . . . 19704 1 51 . 1 1 57 57 ASP N N 15 5.56 0.22 . . . . . . . 19704 1 52 . 1 1 58 58 ARG N N 15 6.05 0.24 . . . . . . . 19704 1 53 . 1 1 59 59 CYS N N 15 6.12 0.24 . . . . . . . 19704 1 54 . 1 1 60 60 ASN N N 15 5.98 0.24 . . . . . . . 19704 1 55 . 1 1 61 61 ASN N N 15 5.91 0.57 . . . . . . . 19704 1 56 . 1 1 27 27 TRP NE1 N 15 3.94 0.16 . . . . . . . 19704 1 57 . 1 1 28 28 TRP NE1 N 15 4.00 0.16 . . . . . . . 19704 1 58 . 1 1 32 32 ARG NE N 15 1.80 0.08 . . . . . . . 19704 1 59 . 1 1 38 38 ARG NE N 15 4.10 0.16 . . . . . . . 19704 1 60 . 1 1 55 55 ARG NE N 15 1.09 0.05 . . . . . . . 19704 1 61 . 1 1 58 58 ARG NE N 15 2.46 0.10 . . . . . . . 19704 1 stop_ save_ save_Theoretical_heteronucl_800_R2_15NH_1 _Theoretical_heteronucl_T2_list.Sf_category theoretical_heteronucl_T2_relaxation _Theoretical_heteronucl_T2_list.Sf_framecode Theoretical_heteronucl_800_R2_15NH_1 _Theoretical_heteronucl_T2_list.Entry_ID 19704 _Theoretical_heteronucl_T2_list.ID 1 _Theoretical_heteronucl_T2_list.Sample_condition_list_ID 1 _Theoretical_heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Theoretical_heteronucl_T2_list.Temp_calibration_method methanol _Theoretical_heteronucl_T2_list.Temp_control_method 'single scan interleaving' _Theoretical_heteronucl_T2_list.Spectrometer_frequency_1H 800153761 _Theoretical_heteronucl_T2_list.T2_coherence_type S(+,-) _Theoretical_heteronucl_T2_list.T2_val_units s-1 _Theoretical_heteronucl_T2_list.Rex_units . _Theoretical_heteronucl_T2_list.Details 'calculated from ten 200 ps long MD trajectories using the AMBER ff99SBnmr1ILDN force field' _Theoretical_heteronucl_T2_list.Text_data_format . _Theoretical_heteronucl_T2_list.Text_data . loop_ _Theoretical_T2.ID _Theoretical_T2.Assembly_atom_ID _Theoretical_T2.Entity_assembly_ID _Theoretical_T2.Entity_ID _Theoretical_T2.Comp_index_ID _Theoretical_T2.Seq_ID _Theoretical_T2.Comp_ID _Theoretical_T2.Atom_ID _Theoretical_T2.Atom_type _Theoretical_T2.Atom_isotope_number _Theoretical_T2.T2_val _Theoretical_T2.T2_val_err _Theoretical_T2.Rex_val _Theoretical_T2.Rex_err _Theoretical_T2.Resonance_ID _Theoretical_T2.Auth_entity_assembly_ID _Theoretical_T2.Auth_seq_ID _Theoretical_T2.Auth_comp_ID _Theoretical_T2.Auth_atom_ID _Theoretical_T2.Entry_ID _Theoretical_T2.Theoretical_heteronucl_T2_list_ID 1 . 1 1 2 2 GLU N N 15 5.04 0.18 . . . . . . . 19704 1 2 . 1 1 3 3 CYS N N 15 5.25 0.19 . . . . . . . 19704 1 3 . 1 1 4 4 HIS N N 15 5.31 0.19 . . . . . . . 19704 1 4 . 1 1 5 5 ASN N N 15 5.29 0.19 . . . . . . . 19704 1 5 . 1 1 6 6 GLN N N 15 5.11 0.18 . . . . . . . 19704 1 6 . 1 1 7 7 GLN N N 15 4.99 0.18 . . . . . . . 19704 1 7 . 1 1 8 8 SER N N 15 4.36 0.16 . . . . . . . 19704 1 8 . 1 1 9 9 SER N N 15 3.38 0.12 . . . . . . . 19704 1 9 . 1 1 10 10 GLN N N 15 3.52 0.13 . . . . . . . 19704 1 10 . 1 1 13 13 THR N N 15 4.84 0.18 . . . . . . . 19704 1 11 . 1 1 14 14 THR N N 15 5.42 0.20 . . . . . . . 19704 1 12 . 1 1 15 15 LYS N N 15 4.99 0.18 . . . . . . . 19704 1 13 . 1 1 16 16 THR N N 15 4.99 0.18 . . . . . . . 19704 1 14 . 1 1 17 17 CYS N N 15 4.75 0.17 . . . . . . . 19704 1 15 . 1 1 18 18 SER N N 15 4.05 0.15 . . . . . . . 19704 1 16 . 1 1 19 19 GLY N N 15 4.09 0.15 . . . . . . . 19704 1 17 . 1 1 20 20 GLU N N 15 3.72 0.14 . . . . . . . 19704 1 18 . 1 1 21 21 THR N N 15 4.84 0.18 . . . . . . . 19704 1 19 . 1 1 22 22 ASN N N 15 4.88 0.18 . . . . . . . 19704 1 20 . 1 1 23 23 CYS N N 15 5.32 0.19 . . . . . . . 19704 1 21 . 1 1 24 24 TYR N N 15 5.24 0.19 . . . . . . . 19704 1 22 . 1 1 25 25 LYS N N 15 5.40 0.20 . . . . . . . 19704 1 23 . 1 1 26 26 LYS N N 15 5.30 0.19 . . . . . . . 19704 1 24 . 1 1 27 27 TRP N N 15 5.34 0.19 . . . . . . . 19704 1 25 . 1 1 28 28 TRP N N 15 5.31 0.19 . . . . . . . 19704 1 26 . 1 1 29 29 SER N N 15 4.82 0.17 . . . . . . . 19704 1 27 . 1 1 30 30 ASP N N 15 3.93 0.14 . . . . . . . 19704 1 28 . 1 1 32 32 ARG N N 15 4.08 0.15 . . . . . . . 19704 1 29 . 1 1 33 33 GLY N N 15 3.18 0.12 . . . . . . . 19704 1 30 . 1 1 34 34 THR N N 15 3.48 0.13 . . . . . . . 19704 1 31 . 1 1 35 35 ILE N N 15 4.85 0.18 . . . . . . . 19704 1 32 . 1 1 36 36 ILE N N 15 5.25 0.19 . . . . . . . 19704 1 33 . 1 1 37 37 GLU N N 15 5.24 0.19 . . . . . . . 19704 1 34 . 1 1 38 38 ARG N N 15 5.29 0.19 . . . . . . . 19704 1 35 . 1 1 39 39 GLY N N 15 5.22 0.19 . . . . . . . 19704 1 36 . 1 1 40 40 CYS N N 15 5.14 0.19 . . . . . . . 19704 1 37 . 1 1 41 41 GLY N N 15 5.15 0.19 . . . . . . . 19704 1 38 . 1 1 42 42 CYS N N 15 5.09 0.18 . . . . . . . 19704 1 39 . 1 1 44 44 LYS N N 15 4.49 0.16 . . . . . . . 19704 1 40 . 1 1 45 45 VAL N N 15 4.40 0.16 . . . . . . . 19704 1 41 . 1 1 46 46 LYS N N 15 4.38 0.16 . . . . . . . 19704 1 42 . 1 1 48 48 GLY N N 15 4.34 0.16 . . . . . . . 19704 1 43 . 1 1 49 49 VAL N N 15 4.09 0.15 . . . . . . . 19704 1 44 . 1 1 50 50 ASN N N 15 4.94 0.18 . . . . . . . 19704 1 45 . 1 1 51 51 LEU N N 15 5.12 0.19 . . . . . . . 19704 1 46 . 1 1 52 52 ASN N N 15 5.20 0.19 . . . . . . . 19704 1 47 . 1 1 53 53 CYS N N 15 5.11 0.18 . . . . . . . 19704 1 48 . 1 1 54 54 CYS N N 15 4.91 0.18 . . . . . . . 19704 1 49 . 1 1 55 55 ARG N N 15 4.94 0.18 . . . . . . . 19704 1 50 . 1 1 56 56 THR N N 15 4.04 0.15 . . . . . . . 19704 1 51 . 1 1 57 57 ASP N N 15 5.20 0.19 . . . . . . . 19704 1 52 . 1 1 58 58 ARG N N 15 5.32 0.19 . . . . . . . 19704 1 53 . 1 1 59 59 CYS N N 15 5.26 0.19 . . . . . . . 19704 1 54 . 1 1 60 60 ASN N N 15 5.17 0.19 . . . . . . . 19704 1 55 . 1 1 61 61 ASN N N 15 4.63 0.17 . . . . . . . 19704 1 56 . 1 1 27 27 TRP NE1 N 15 4.53 0.19 . . . . . . . 19704 1 57 . 1 1 28 28 TRP NE1 N 15 4.39 0.18 . . . . . . . 19704 1 58 . 1 1 32 32 ARG NE N 15 1.49 0.07 . . . . . . . 19704 1 59 . 1 1 38 38 ARG NE N 15 4.28 0.19 . . . . . . . 19704 1 60 . 1 1 55 55 ARG NE N 15 0.84 0.04 . . . . . . . 19704 1 61 . 1 1 58 58 ARG NE N 15 2.84 0.13 . . . . . . . 19704 1 stop_ save_ save_Theoretical_heteronucl_800_R2_15NH_1_2 _Theoretical_heteronucl_T2_list.Sf_category theoretical_heteronucl_T2_relaxation _Theoretical_heteronucl_T2_list.Sf_framecode Theoretical_heteronucl_800_R2_15NH_1_2 _Theoretical_heteronucl_T2_list.Entry_ID 19704 _Theoretical_heteronucl_T2_list.ID 2 _Theoretical_heteronucl_T2_list.Sample_condition_list_ID 1 _Theoretical_heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Theoretical_heteronucl_T2_list.Temp_calibration_method methanol _Theoretical_heteronucl_T2_list.Temp_control_method 'single scan interleaving' _Theoretical_heteronucl_T2_list.Spectrometer_frequency_1H 800153761 _Theoretical_heteronucl_T2_list.T2_coherence_type S(+,-) _Theoretical_heteronucl_T2_list.T2_val_units s-1 _Theoretical_heteronucl_T2_list.Rex_units . _Theoretical_heteronucl_T2_list.Details 'calculated from ten 200 ps long MD trajectories using the AMBER ff99SBnmr1ILDN force field' _Theoretical_heteronucl_T2_list.Text_data_format . _Theoretical_heteronucl_T2_list.Text_data . loop_ _Theoretical_T2.ID _Theoretical_T2.Assembly_atom_ID _Theoretical_T2.Entity_assembly_ID _Theoretical_T2.Entity_ID _Theoretical_T2.Comp_index_ID _Theoretical_T2.Seq_ID _Theoretical_T2.Comp_ID _Theoretical_T2.Atom_ID _Theoretical_T2.Atom_type _Theoretical_T2.Atom_isotope_number _Theoretical_T2.T2_val _Theoretical_T2.T2_val_err _Theoretical_T2.Rex_val _Theoretical_T2.Rex_err _Theoretical_T2.Resonance_ID _Theoretical_T2.Auth_entity_assembly_ID _Theoretical_T2.Auth_seq_ID _Theoretical_T2.Auth_comp_ID _Theoretical_T2.Auth_atom_ID _Theoretical_T2.Entry_ID _Theoretical_T2.Theoretical_heteronucl_T2_list_ID 1 . 1 1 2 2 GLU N N 15 4.98 0.18 . . . . . . . 19704 2 2 . 1 1 3 3 CYS N N 15 5.22 0.19 . . . . . . . 19704 2 3 . 1 1 4 4 HIS N N 15 5.22 0.19 . . . . . . . 19704 2 4 . 1 1 5 5 ASN N N 15 5.02 0.18 . . . . . . . 19704 2 5 . 1 1 6 6 GLN N N 15 4.94 0.18 . . . . . . . 19704 2 6 . 1 1 7 7 GLN N N 15 4.81 0.17 . . . . . . . 19704 2 7 . 1 1 8 8 SER N N 15 4.65 0.17 . . . . . . . 19704 2 8 . 1 1 9 9 SER N N 15 4.30 0.16 . . . . . . . 19704 2 9 . 1 1 10 10 GLN N N 15 4.26 0.16 . . . . . . . 19704 2 10 . 1 1 13 13 THR N N 15 4.76 0.17 . . . . . . . 19704 2 11 . 1 1 14 14 THR N N 15 5.31 0.19 . . . . . . . 19704 2 12 . 1 1 15 15 LYS N N 15 5.08 0.18 . . . . . . . 19704 2 13 . 1 1 16 16 THR N N 15 4.83 0.17 . . . . . . . 19704 2 14 . 1 1 17 17 CYS N N 15 4.90 0.18 . . . . . . . 19704 2 15 . 1 1 18 18 SER N N 15 4.25 0.15 . . . . . . . 19704 2 16 . 1 1 19 19 GLY N N 15 4.11 0.15 . . . . . . . 19704 2 17 . 1 1 20 20 GLU N N 15 3.51 0.13 . . . . . . . 19704 2 18 . 1 1 21 21 THR N N 15 4.91 0.18 . . . . . . . 19704 2 19 . 1 1 22 22 ASN N N 15 4.83 0.17 . . . . . . . 19704 2 20 . 1 1 23 23 CYS N N 15 5.29 0.19 . . . . . . . 19704 2 21 . 1 1 24 24 TYR N N 15 5.26 0.19 . . . . . . . 19704 2 22 . 1 1 25 25 LYS N N 15 5.39 0.19 . . . . . . . 19704 2 23 . 1 1 26 26 LYS N N 15 5.31 0.19 . . . . . . . 19704 2 24 . 1 1 27 27 TRP N N 15 5.37 0.19 . . . . . . . 19704 2 25 . 1 1 28 28 TRP N N 15 5.34 0.19 . . . . . . . 19704 2 26 . 1 1 29 29 SER N N 15 4.95 0.18 . . . . . . . 19704 2 27 . 1 1 30 30 ASP N N 15 4.54 0.16 . . . . . . . 19704 2 28 . 1 1 32 32 ARG N N 15 3.40 0.19 . . . . . . . 19704 2 29 . 1 1 33 33 GLY N N 15 2.93 0.14 . . . . . . . 19704 2 30 . 1 1 34 34 THR N N 15 4.10 0.15 . . . . . . . 19704 2 31 . 1 1 35 35 ILE N N 15 4.99 0.18 . . . . . . . 19704 2 32 . 1 1 36 36 ILE N N 15 5.23 0.19 . . . . . . . 19704 2 33 . 1 1 37 37 GLU N N 15 5.22 0.19 . . . . . . . 19704 2 34 . 1 1 38 38 ARG N N 15 5.15 0.19 . . . . . . . 19704 2 35 . 1 1 39 39 GLY N N 15 5.17 0.19 . . . . . . . 19704 2 36 . 1 1 40 40 CYS N N 15 5.06 0.18 . . . . . . . 19704 2 37 . 1 1 41 41 GLY N N 15 5.13 0.19 . . . . . . . 19704 2 38 . 1 1 42 42 CYS N N 15 4.85 0.18 . . . . . . . 19704 2 39 . 1 1 44 44 LYS N N 15 4.58 0.17 . . . . . . . 19704 2 40 . 1 1 45 45 VAL N N 15 4.22 0.15 . . . . . . . 19704 2 41 . 1 1 46 46 LYS N N 15 4.18 0.15 . . . . . . . 19704 2 42 . 1 1 48 48 GLY N N 15 4.20 0.15 . . . . . . . 19704 2 43 . 1 1 49 49 VAL N N 15 4.02 0.15 . . . . . . . 19704 2 44 . 1 1 50 50 ASN N N 15 4.89 0.18 . . . . . . . 19704 2 45 . 1 1 51 51 LEU N N 15 5.09 0.18 . . . . . . . 19704 2 46 . 1 1 52 52 ASN N N 15 5.22 0.19 . . . . . . . 19704 2 47 . 1 1 53 53 CYS N N 15 5.04 0.18 . . . . . . . 19704 2 48 . 1 1 54 54 CYS N N 15 5.17 0.19 . . . . . . . 19704 2 49 . 1 1 55 55 ARG N N 15 5.03 0.18 . . . . . . . 19704 2 50 . 1 1 56 56 THR N N 15 3.99 0.15 . . . . . . . 19704 2 51 . 1 1 57 57 ASP N N 15 4.90 0.18 . . . . . . . 19704 2 52 . 1 1 58 58 ARG N N 15 5.18 0.19 . . . . . . . 19704 2 53 . 1 1 59 59 CYS N N 15 5.12 0.19 . . . . . . . 19704 2 54 . 1 1 60 60 ASN N N 15 5.10 0.18 . . . . . . . 19704 2 55 . 1 1 61 61 ASN N N 15 4.31 0.16 . . . . . . . 19704 2 56 . 1 1 27 27 TRP NE1 N 15 4.51 0.19 . . . . . . . 19704 2 57 . 1 1 28 28 TRP NE1 N 15 4.41 0.18 . . . . . . . 19704 2 58 . 1 1 32 32 ARG NE N 15 2.42 0.12 . . . . . . . 19704 2 59 . 1 1 38 38 ARG NE N 15 4.23 0.19 . . . . . . . 19704 2 60 . 1 1 55 55 ARG NE N 15 1.97 0.09 . . . . . . . 19704 2 61 . 1 1 58 58 ARG NE N 15 3.19 0.14 . . . . . . . 19704 2 stop_ save_ ####################################################### # Dipole-dipole cross correlation relaxation values # ####################################################### save_Neurotoxin_II_800_dipole-dipole_cross-correlation_contribution_to_R1 _Cross_correlation_DD_list.Sf_category dipole_dipole_cross_correlations _Cross_correlation_DD_list.Sf_framecode Neurotoxin_II_800_dipole-dipole_cross-correlation_contribution_to_R1 _Cross_correlation_DD_list.Entry_ID 19704 _Cross_correlation_DD_list.ID 1 _Cross_correlation_DD_list.Sample_condition_list_ID 1 _Cross_correlation_DD_list.Sample_condition_list_label $sample_conditions_1 _Cross_correlation_DD_list.Spectrometer_frequency_1H 800153761 _Cross_correlation_DD_list.Val_units s-1 _Cross_correlation_DD_list.Details ; For XH2 groups dipolar cross-correlation contribution to R1 [Yang PPL 2011] was measured according to [Mayo JMR 2004] with the reference experiment equipped with the cycle of gradient blocks during the T1 delay according to [Bruschweiler JBNMR 2003] for preventing the dipole-dipole cross-correlated relaxation effects. For 13CH3 groups dipolar cross-correlation contribution to 13C R1 [Yang PPL 2011] were obtained with measuring individual relaxation rates for all components of methyl 13C quadruplet according to [Yang PPL 2011] and using the reference experiment [Mayo JMR 2004] equipped with the cycle of gradient blocks during the T1 delay according to [Bruschweiler JBNMR 2003] for preventing the dipole-dipole cross-correlated relaxation effects. Both approaches were in a good agreement. ; _Cross_correlation_DD_list.Text_data_format . _Cross_correlation_DD_list.Text_data . loop_ _Cross_correlation_DD_experiment.Experiment_ID _Cross_correlation_DD_experiment.Experiment_name _Cross_correlation_DD_experiment.Sample_ID _Cross_correlation_DD_experiment.Sample_label _Cross_correlation_DD_experiment.Sample_state _Cross_correlation_DD_experiment.Entry_ID _Cross_correlation_DD_experiment.Cross_correlation_DD_list_ID 22 '2D(1H-15N) spectra set for NH-NH dipolar cross-correlation contribution to 15N R1' . . . 19704 1 27 '2D(1H-13C) spectra set for CH-CH dipolar cross-correlation contribution to 13C R1' . . . 19704 1 stop_ loop_ _Cross_correlation_DD_software.Software_ID _Cross_correlation_DD_software.Software_label _Cross_correlation_DD_software.Method_ID _Cross_correlation_DD_software.Method_label _Cross_correlation_DD_software.Entry_ID _Cross_correlation_DD_software.Cross_correlation_DD_list_ID 2 $CARA . . 19704 1 3 $Mathematica . . 19704 1 stop_ loop_ _Cross_correlation_DD.ID _Cross_correlation_DD.Dipole_1_assembly_atom_ID_1 _Cross_correlation_DD.Dipole_1_entity_assembly_ID_1 _Cross_correlation_DD.Dipole_1_entity_ID_1 _Cross_correlation_DD.Dipole_1_comp_index_ID_1 _Cross_correlation_DD.Dipole_1_seq_ID_1 _Cross_correlation_DD.Dipole_1_comp_ID_1 _Cross_correlation_DD.Dipole_1_atom_ID_1 _Cross_correlation_DD.Dipole_1_atom_type_1 _Cross_correlation_DD.Dipole_1_atom_isotope_number_1 _Cross_correlation_DD.Dipole_1_assembly_atom_ID_2 _Cross_correlation_DD.Dipole_1_entity_assembly_ID_2 _Cross_correlation_DD.Dipole_1_entity_ID_2 _Cross_correlation_DD.Dipole_1_comp_index_ID_2 _Cross_correlation_DD.Dipole_1_seq_ID_2 _Cross_correlation_DD.Dipole_1_comp_ID_2 _Cross_correlation_DD.Dipole_1_atom_ID_2 _Cross_correlation_DD.Dipole_1_atom_type_2 _Cross_correlation_DD.Dipole_1_atom_isotope_number_2 _Cross_correlation_DD.Dipole_2_assembly_atom_ID_1 _Cross_correlation_DD.Dipole_2_entity_assembly_ID_1 _Cross_correlation_DD.Dipole_2_entity_ID_1 _Cross_correlation_DD.Dipole_2_comp_index_ID_1 _Cross_correlation_DD.Dipole_2_seq_ID_1 _Cross_correlation_DD.Dipole_2_comp_ID_1 _Cross_correlation_DD.Dipole_2_atom_ID_1 _Cross_correlation_DD.Dipole_2_atom_type_1 _Cross_correlation_DD.Dipole_2_atom_isotope_number_1 _Cross_correlation_DD.Dipole_2_assembly_atom_ID_2 _Cross_correlation_DD.Dipole_2_entity_assembly_ID_2 _Cross_correlation_DD.Dipole_2_entity_ID_2 _Cross_correlation_DD.Dipole_2_chem_comp_index_ID_2 _Cross_correlation_DD.Dipole_2_seq_ID_2 _Cross_correlation_DD.Dipole_2_comp_ID_2 _Cross_correlation_DD.Dipole_2_atom_ID_2 _Cross_correlation_DD.Dipole_2_atom_type_2 _Cross_correlation_DD.Dipole_2_atom_isotope_number_2 _Cross_correlation_DD.Val _Cross_correlation_DD.Val_err _Cross_correlation_DD.Dipole_1_Resonance_ID_1 _Cross_correlation_DD.Dipole_1_Resonance_ID_2 _Cross_correlation_DD.Dipole_2_Resonance_ID_1 _Cross_correlation_DD.Dipole_2_Resonance_ID_2 _Cross_correlation_DD.Dipole_1_auth_entity_assembly_ID_1 _Cross_correlation_DD.Dipole_1_auth_seq_ID_1 _Cross_correlation_DD.Dipole_1_auth_comp_ID_1 _Cross_correlation_DD.Dipole_1_auth_atom_ID_1 _Cross_correlation_DD.Dipole_1_auth_entity_assembly_ID_2 _Cross_correlation_DD.Dipole_1_auth_seq_ID_2 _Cross_correlation_DD.Dipole_1_auth_comp_ID_2 _Cross_correlation_DD.Dipole_1_auth_atom_ID_2 _Cross_correlation_DD.Dipole_2_auth_entity_assembly_ID_1 _Cross_correlation_DD.Dipole_2_auth_seq_ID_1 _Cross_correlation_DD.Dipole_2_auth_comp_ID_1 _Cross_correlation_DD.Dipole_2_auth_atom_ID_1 _Cross_correlation_DD.Dipole_2_auth_entity_assembly_ID_2 _Cross_correlation_DD.Dipole_2_auth_seq_ID_2 _Cross_correlation_DD.Dipole_2_auth_comp_ID_2 _Cross_correlation_DD.Dipole_2_auth_atom_ID_2 _Cross_correlation_DD.Entry_ID _Cross_correlation_DD.Cross_correlation_DD_list_ID 1 . 1 1 19 19 GLY CA C 13 . 1 1 19 19 GLY HA H 1 . . . . . . . . . . . . . . . . . . -0.28 0.08 . . . . . . . . . . . . . . . . . . . . 19704 1 2 . 1 1 33 33 GLY CA C 13 . 1 1 33 33 GLY HA H 1 . . . . . . . . . . . . . . . . . . -0.37 0.10 . . . . . . . . . . . . . . . . . . . . 19704 1 3 . 1 1 39 39 GLY CA C 13 . 1 1 39 39 GLY HA H 1 . . . . . . . . . . . . . . . . . . -0.36 0.08 . . . . . . . . . . . . . . . . . . . . 19704 1 4 . 1 1 41 41 GLY CA C 13 . 1 1 41 41 GLY HA H 1 . . . . . . . . . . . . . . . . . . -0.43 0.09 . . . . . . . . . . . . . . . . . . . . 19704 1 5 . 1 1 48 48 GLY CA C 13 . 1 1 48 48 GLY HA H 1 . . . . . . . . . . . . . . . . . . -0.29 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 6 . 1 1 1 1 LEU CB C 13 . 1 1 1 1 LEU HB H 1 . . . . . . . . . . . . . . . . . . -0.71 0.09 . . . . . . . . . . . . . . . . . . . . 19704 1 7 . 1 1 2 2 GLU CB C 13 . 1 1 2 2 GLU HB H 1 . . . . . . . . . . . . . . . . . . -0.93 0.09 . . . . . . . . . . . . . . . . . . . . 19704 1 8 . 1 1 3 3 CYS CB C 13 . 1 1 3 3 CYS HB H 1 . . . . . . . . . . . . . . . . . . -0.30 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 9 . 1 1 4 4 HIS CB C 13 . 1 1 4 4 HIS HB H 1 . . . . . . . . . . . . . . . . . . -0.33 0.08 . . . . . . . . . . . . . . . . . . . . 19704 1 10 . 1 1 5 5 ASN CB C 13 . 1 1 5 5 ASN HB H 1 . . . . . . . . . . . . . . . . . . -0.40 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 11 . 1 1 6 6 GLN CB C 13 . 1 1 6 6 GLN HB H 1 . . . . . . . . . . . . . . . . . . -0.44 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 12 . 1 1 7 7 GLN CB C 13 . 1 1 7 7 GLN HB H 1 . . . . . . . . . . . . . . . . . . -0.50 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 13 . 1 1 8 8 SER CB C 13 . 1 1 8 8 SER HB H 1 . . . . . . . . . . . . . . . . . . -0.41 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 14 . 1 1 9 9 SER CB C 13 . 1 1 9 9 SER HB H 1 . . . . . . . . . . . . . . . . . . -1.19 0.16 . . . . . . . . . . . . . . . . . . . . 19704 1 15 . 1 1 10 10 GLN CB C 13 . 1 1 10 10 GLN HB H 1 . . . . . . . . . . . . . . . . . . -0.26 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 16 . 1 1 11 11 PRO CB C 13 . 1 1 11 11 PRO HB H 1 . . . . . . . . . . . . . . . . . . -0.17 0.06 . . . . . . . . . . . . . . . . . . . . 19704 1 17 . 1 1 12 12 PRO CB C 13 . 1 1 12 12 PRO HB H 1 . . . . . . . . . . . . . . . . . . -0.31 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 18 . 1 1 15 15 LYS CB C 13 . 1 1 15 15 LYS HB H 1 . . . . . . . . . . . . . . . . . . -0.84 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 19 . 1 1 18 18 SER CB C 13 . 1 1 18 18 SER HB H 1 . . . . . . . . . . . . . . . . . . -0.98 0.10 . . . . . . . . . . . . . . . . . . . . 19704 1 20 . 1 1 20 20 GLU CB C 13 . 1 1 20 20 GLU HB H 1 . . . . . . . . . . . . . . . . . . -0.44 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 21 . 1 1 22 22 ASN CB C 13 . 1 1 22 22 ASN HB H 1 . . . . . . . . . . . . . . . . . . -0.34 0.06 . . . . . . . . . . . . . . . . . . . . 19704 1 22 . 1 1 23 23 CYS CB C 13 . 1 1 23 23 CYS HB H 1 . . . . . . . . . . . . . . . . . . -0.32 0.06 . . . . . . . . . . . . . . . . . . . . 19704 1 23 . 1 1 24 24 TYR CB C 13 . 1 1 24 24 TYR HB H 1 . . . . . . . . . . . . . . . . . . -0.39 0.11 . . . . . . . . . . . . . . . . . . . . 19704 1 24 . 1 1 25 25 LYS CB C 13 . 1 1 25 25 LYS HB H 1 . . . . . . . . . . . . . . . . . . -0.27 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 25 . 1 1 26 26 LYS CB C 13 . 1 1 26 26 LYS HB H 1 . . . . . . . . . . . . . . . . . . -0.38 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 26 . 1 1 27 27 TRP CB C 13 . 1 1 27 27 TRP HB H 1 . . . . . . . . . . . . . . . . . . -0.25 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 27 . 1 1 28 28 TRP CB C 13 . 1 1 28 28 TRP HB H 1 . . . . . . . . . . . . . . . . . . -0.30 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 28 . 1 1 29 29 SER CB C 13 . 1 1 29 29 SER HB H 1 . . . . . . . . . . . . . . . . . . -0.77 0.09 . . . . . . . . . . . . . . . . . . . . 19704 1 29 . 1 1 30 30 ASP CB C 13 . 1 1 30 30 ASP HB H 1 . . . . . . . . . . . . . . . . . . -0.48 0.09 . . . . . . . . . . . . . . . . . . . . 19704 1 30 . 1 1 31 31 HIS CB C 13 . 1 1 31 31 HIS HB H 1 . . . . . . . . . . . . . . . . . . -0.80 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 31 . 1 1 32 32 ARG CB C 13 . 1 1 32 32 ARG HB H 1 . . . . . . . . . . . . . . . . . . -0.88 0.09 . . . . . . . . . . . . . . . . . . . . 19704 1 32 . 1 1 37 37 GLU CB C 13 . 1 1 37 37 GLU HB H 1 . . . . . . . . . . . . . . . . . . -1.16 0.17 . . . . . . . . . . . . . . . . . . . . 19704 1 33 . 1 1 38 38 ARG CB C 13 . 1 1 38 38 ARG HB H 1 . . . . . . . . . . . . . . . . . . -0.19 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 34 . 1 1 40 40 CYS CB C 13 . 1 1 40 40 CYS HB H 1 . . . . . . . . . . . . . . . . . . -0.40 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 35 . 1 1 42 42 CYS CB C 13 . 1 1 42 42 CYS HB H 1 . . . . . . . . . . . . . . . . . . -0.30 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 36 . 1 1 43 43 PRO CB C 13 . 1 1 43 43 PRO HB H 1 . . . . . . . . . . . . . . . . . . -0.17 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 37 . 1 1 44 44 LYS CB C 13 . 1 1 44 44 LYS HB H 1 . . . . . . . . . . . . . . . . . . -0.92 0.10 . . . . . . . . . . . . . . . . . . . . 19704 1 38 . 1 1 46 46 LYS CB C 13 . 1 1 46 46 LYS HB H 1 . . . . . . . . . . . . . . . . . . -0.40 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 39 . 1 1 47 47 PRO CB C 13 . 1 1 47 47 PRO HB H 1 . . . . . . . . . . . . . . . . . . -0.14 0.06 . . . . . . . . . . . . . . . . . . . . 19704 1 40 . 1 1 50 50 ASN CB C 13 . 1 1 50 50 ASN HB H 1 . . . . . . . . . . . . . . . . . . -0.39 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 41 . 1 1 51 51 LEU CB C 13 . 1 1 51 51 LEU HB H 1 . . . . . . . . . . . . . . . . . . -0.29 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 42 . 1 1 52 52 ASN CB C 13 . 1 1 52 52 ASN HB H 1 . . . . . . . . . . . . . . . . . . -1.04 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 43 . 1 1 53 53 CYS CB C 13 . 1 1 53 53 CYS HB H 1 . . . . . . . . . . . . . . . . . . -0.32 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 44 . 1 1 54 54 CYS CB C 13 . 1 1 54 54 CYS HB H 1 . . . . . . . . . . . . . . . . . . -0.39 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 45 . 1 1 55 55 ARG CB C 13 . 1 1 55 55 ARG HB H 1 . . . . . . . . . . . . . . . . . . -0.51 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 46 . 1 1 57 57 ASP CB C 13 . 1 1 57 57 ASP HB H 1 . . . . . . . . . . . . . . . . . . -0.65 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 47 . 1 1 58 58 ARG CB C 13 . 1 1 58 58 ARG HB H 1 . . . . . . . . . . . . . . . . . . -0.23 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 48 . 1 1 59 59 CYS CB C 13 . 1 1 59 59 CYS HB H 1 . . . . . . . . . . . . . . . . . . -0.51 0.09 . . . . . . . . . . . . . . . . . . . . 19704 1 49 . 1 1 60 60 ASN CB C 13 . 1 1 60 60 ASN HB H 1 . . . . . . . . . . . . . . . . . . -0.25 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 50 . 1 1 61 61 ASN CB C 13 . 1 1 61 61 ASN HB H 1 . . . . . . . . . . . . . . . . . . -0.55 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 51 . 1 1 2 2 GLU CG C 13 . 1 1 2 2 GLU HG H 1 . . . . . . . . . . . . . . . . . . -0.37 0.06 . . . . . . . . . . . . . . . . . . . . 19704 1 52 . 1 1 6 6 GLN CG C 13 . 1 1 6 6 GLN HG H 1 . . . . . . . . . . . . . . . . . . -0.21 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 53 . 1 1 10 10 GLN CG C 13 . 1 1 10 10 GLN HG H 1 . . . . . . . . . . . . . . . . . . -0.43 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 54 . 1 1 11 11 PRO CG C 13 . 1 1 11 11 PRO HG H 1 . . . . . . . . . . . . . . . . . . -0.17 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 55 . 1 1 12 12 PRO CG C 13 . 1 1 12 12 PRO HG H 1 . . . . . . . . . . . . . . . . . . -0.01 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 56 . 1 1 15 15 LYS CG C 13 . 1 1 15 15 LYS HG H 1 . . . . . . . . . . . . . . . . . . -0.81 0.11 . . . . . . . . . . . . . . . . . . . . 19704 1 57 . 1 1 20 20 GLU CG C 13 . 1 1 20 20 GLU HG H 1 . . . . . . . . . . . . . . . . . . -0.62 0.09 . . . . . . . . . . . . . . . . . . . . 19704 1 58 . 1 1 25 25 LYS CG C 13 . 1 1 25 25 LYS HG H 1 . . . . . . . . . . . . . . . . . . -0.53 0.14 . . . . . . . . . . . . . . . . . . . . 19704 1 59 . 1 1 26 26 LYS CG C 13 . 1 1 26 26 LYS HG H 1 . . . . . . . . . . . . . . . . . . -0.73 0.14 . . . . . . . . . . . . . . . . . . . . 19704 1 60 . 1 1 32 32 ARG CG C 13 . 1 1 32 32 ARG HG H 1 . . . . . . . . . . . . . . . . . . -0.21 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 61 . 1 1 37 37 GLU CG C 13 . 1 1 37 37 GLU HG H 1 . . . . . . . . . . . . . . . . . . -0.42 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 62 . 1 1 38 38 ARG CG C 13 . 1 1 38 38 ARG HG H 1 . . . . . . . . . . . . . . . . . . -0.21 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 63 . 1 1 43 43 PRO CG C 13 . 1 1 43 43 PRO HG H 1 . . . . . . . . . . . . . . . . . . -0.07 0.05 . . . . . . . . . . . . . . . . . . . . 19704 1 64 . 1 1 44 44 LYS CG C 13 . 1 1 44 44 LYS HG H 1 . . . . . . . . . . . . . . . . . . -0.13 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 65 . 1 1 47 47 PRO CG C 13 . 1 1 47 47 PRO HG H 1 . . . . . . . . . . . . . . . . . . -0.03 0.06 . . . . . . . . . . . . . . . . . . . . 19704 1 66 . 1 1 55 55 ARG CG C 13 . 1 1 55 55 ARG HG H 1 . . . . . . . . . . . . . . . . . . -0.30 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 67 . 1 1 58 58 ARG CG C 13 . 1 1 58 58 ARG HG H 1 . . . . . . . . . . . . . . . . . . -0.24 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 68 . 1 1 35 35 ILE CG1 C 13 . 1 1 35 35 ILE HG1 H 1 . . . . . . . . . . . . . . . . . . -0.24 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 69 . 1 1 36 36 ILE CG1 C 13 . 1 1 36 36 ILE HG1 H 1 . . . . . . . . . . . . . . . . . . -0.33 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 70 . 1 1 11 11 PRO CD C 13 . 1 1 11 11 PRO HD H 1 . . . . . . . . . . . . . . . . . . -0.23 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 71 . 1 1 12 12 PRO CD C 13 . 1 1 12 12 PRO HD H 1 . . . . . . . . . . . . . . . . . . -0.31 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 72 . 1 1 15 15 LYS CD C 13 . 1 1 15 15 LYS HD H 1 . . . . . . . . . . . . . . . . . . -0.48 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 73 . 1 1 25 25 LYS CD C 13 . 1 1 25 25 LYS HD H 1 . . . . . . . . . . . . . . . . . . -0.54 0.11 . . . . . . . . . . . . . . . . . . . . 19704 1 74 . 1 1 26 26 LYS CD C 13 . 1 1 26 26 LYS HD H 1 . . . . . . . . . . . . . . . . . . -0.56 0.11 . . . . . . . . . . . . . . . . . . . . 19704 1 75 . 1 1 32 32 ARG CD C 13 . 1 1 32 32 ARG HD H 1 . . . . . . . . . . . . . . . . . . -0.52 0.08 . . . . . . . . . . . . . . . . . . . . 19704 1 76 . 1 1 38 38 ARG CD C 13 . 1 1 38 38 ARG HD H 1 . . . . . . . . . . . . . . . . . . -0.50 0.15 . . . . . . . . . . . . . . . . . . . . 19704 1 77 . 1 1 43 43 PRO CD C 13 . 1 1 43 43 PRO HD H 1 . . . . . . . . . . . . . . . . . . -0.20 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 78 . 1 1 44 44 LYS CD C 13 . 1 1 44 44 LYS HD H 1 . . . . . . . . . . . . . . . . . . -0.43 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 79 . 1 1 46 46 LYS CD C 13 . 1 1 46 46 LYS HD H 1 . . . . . . . . . . . . . . . . . . -0.47 0.12 . . . . . . . . . . . . . . . . . . . . 19704 1 80 . 1 1 47 47 PRO CD C 13 . 1 1 47 47 PRO HD H 1 . . . . . . . . . . . . . . . . . . -0.14 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 81 . 1 1 55 55 ARG CD C 13 . 1 1 55 55 ARG HD H 1 . . . . . . . . . . . . . . . . . . -0.46 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 82 . 1 1 58 58 ARG CD C 13 . 1 1 58 58 ARG HD H 1 . . . . . . . . . . . . . . . . . . -0.76 0.08 . . . . . . . . . . . . . . . . . . . . 19704 1 83 . 1 1 15 15 LYS CE C 13 . 1 1 15 15 LYS HE H 1 . . . . . . . . . . . . . . . . . . -0.21 0.05 . . . . . . . . . . . . . . . . . . . . 19704 1 84 . 1 1 25 25 LYS CE C 13 . 1 1 25 25 LYS HE H 1 . . . . . . . . . . . . . . . . . . -0.66 0.10 . . . . . . . . . . . . . . . . . . . . 19704 1 85 . 1 1 26 26 LYS CE C 13 . 1 1 26 26 LYS HE H 1 . . . . . . . . . . . . . . . . . . -0.32 0.08 . . . . . . . . . . . . . . . . . . . . 19704 1 86 . 1 1 46 46 LYS CE C 13 . 1 1 46 46 LYS HE H 1 . . . . . . . . . . . . . . . . . . -0.48 0.07 . . . . . . . . . . . . . . . . . . . . 19704 1 87 . 1 1 1 1 LEU CD1 C 13 . 1 1 1 1 LEU HD1 H 1 . . . . . . . . . . . . . . . . . . -0.01 0.05 . . . . . . . . . . . . . . . . . . . . 19704 1 88 . 1 1 13 13 THR CG2 C 13 . 1 1 13 13 THR HG2 H 1 . . . . . . . . . . . . . . . . . . -0.12 0.06 . . . . . . . . . . . . . . . . . . . . 19704 1 89 . 1 1 14 14 THR CG2 C 13 . 1 1 14 14 THR HG2 H 1 . . . . . . . . . . . . . . . . . . -0.06 0.06 . . . . . . . . . . . . . . . . . . . . 19704 1 90 . 1 1 16 16 THR CG2 C 13 . 1 1 16 16 THR HG2 H 1 . . . . . . . . . . . . . . . . . . -0.04 0.06 . . . . . . . . . . . . . . . . . . . . 19704 1 91 . 1 1 21 21 THR CG2 C 13 . 1 1 21 21 THR HG2 H 1 . . . . . . . . . . . . . . . . . . 0.01 0.06 . . . . . . . . . . . . . . . . . . . . 19704 1 92 . 1 1 34 34 THR CG2 C 13 . 1 1 34 34 THR HG2 H 1 . . . . . . . . . . . . . . . . . . -0.03 0.06 . . . . . . . . . . . . . . . . . . . . 19704 1 93 . 1 1 35 35 ILE CG2 C 13 . 1 1 35 35 ILE HG2 H 1 . . . . . . . . . . . . . . . . . . -0.04 0.06 . . . . . . . . . . . . . . . . . . . . 19704 1 94 . 1 1 35 35 ILE CD1 C 13 . 1 1 35 35 ILE HD1 H 1 . . . . . . . . . . . . . . . . . . 0.06 0.05 . . . . . . . . . . . . . . . . . . . . 19704 1 95 . 1 1 36 36 ILE CG2 C 13 . 1 1 36 36 ILE HG2 H 1 . . . . . . . . . . . . . . . . . . -0.05 0.05 . . . . . . . . . . . . . . . . . . . . 19704 1 96 . 1 1 36 36 ILE CD1 C 13 . 1 1 36 36 ILE HD1 H 1 . . . . . . . . . . . . . . . . . . 0.00 0.05 . . . . . . . . . . . . . . . . . . . . 19704 1 97 . 1 1 45 45 VAL CG1 C 13 . 1 1 45 45 VAL HG1 H 1 . . . . . . . . . . . . . . . . . . -0.11 0.06 . . . . . . . . . . . . . . . . . . . . 19704 1 98 . 1 1 45 45 VAL CG2 C 13 . 1 1 45 45 VAL HG2 H 1 . . . . . . . . . . . . . . . . . . -0.02 0.06 . . . . . . . . . . . . . . . . . . . . 19704 1 99 . 1 1 49 49 VAL CG1 C 13 . 1 1 49 49 VAL HG1 H 1 . . . . . . . . . . . . . . . . . . -0.04 0.06 . . . . . . . . . . . . . . . . . . . . 19704 1 100 . 1 1 49 49 VAL CG2 C 13 . 1 1 49 49 VAL HG2 H 1 . . . . . . . . . . . . . . . . . . -0.02 0.05 . . . . . . . . . . . . . . . . . . . . 19704 1 101 . 1 1 51 51 LEU CD1 C 13 . 1 1 51 51 LEU HD1 H 1 . . . . . . . . . . . . . . . . . . -0.02 0.05 . . . . . . . . . . . . . . . . . . . . 19704 1 102 . 1 1 56 56 THR CG2 C 13 . 1 1 56 56 THR HG2 H 1 . . . . . . . . . . . . . . . . . . -0.04 0.06 . . . . . . . . . . . . . . . . . . . . 19704 1 103 . 1 1 5 5 ASN ND2 N 15 . 1 1 5 5 ASN HD2 H 1 . . . . . . . . . . . . . . . . . . -0.22 0.05 . . . . . . . . . . . . . . . . . . . . 19704 1 104 . 1 1 6 6 GLN NE2 N 15 . 1 1 6 6 GLN HE2 H 1 . . . . . . . . . . . . . . . . . . -0.32 0.05 . . . . . . . . . . . . . . . . . . . . 19704 1 105 . 1 1 7 7 GLN NE2 N 15 . 1 1 7 7 GLN HE2 H 1 . . . . . . . . . . . . . . . . . . -0.12 0.04 . . . . . . . . . . . . . . . . . . . . 19704 1 106 . 1 1 10 10 GLN NE2 N 15 . 1 1 10 10 GLN HE2 H 1 . . . . . . . . . . . . . . . . . . -0.07 0.04 . . . . . . . . . . . . . . . . . . . . 19704 1 107 . 1 1 22 22 ASN ND2 N 15 . 1 1 22 22 ASN HD2 H 1 . . . . . . . . . . . . . . . . . . -0.13 0.06 . . . . . . . . . . . . . . . . . . . . 19704 1 108 . 1 1 50 50 ASN ND2 N 15 . 1 1 50 50 ASN HD2 H 1 . . . . . . . . . . . . . . . . . . -0.05 0.04 . . . . . . . . . . . . . . . . . . . . 19704 1 109 . 1 1 52 52 ASN ND2 N 15 . 1 1 52 52 ASN HD2 H 1 . . . . . . . . . . . . . . . . . . -0.19 0.04 . . . . . . . . . . . . . . . . . . . . 19704 1 110 . 1 1 60 60 ASN ND2 N 15 . 1 1 60 60 ASN HD2 H 1 . . . . . . . . . . . . . . . . . . -0.34 0.04 . . . . . . . . . . . . . . . . . . . . 19704 1 111 . 1 1 61 61 ASN ND2 N 15 . 1 1 61 61 ASN HD2 H 1 . . . . . . . . . . . . . . . . . . -0.34 0.05 . . . . . . . . . . . . . . . . . . . . 19704 1 stop_ save_ save_Neurotoxin_II_800_dipole-dipole_cross-correlation_contribution_to_R2 _Cross_correlation_DD_list.Sf_category dipole_dipole_cross_correlations _Cross_correlation_DD_list.Sf_framecode Neurotoxin_II_800_dipole-dipole_cross-correlation_contribution_to_R2 _Cross_correlation_DD_list.Entry_ID 19704 _Cross_correlation_DD_list.ID 2 _Cross_correlation_DD_list.Sample_condition_list_ID 1 _Cross_correlation_DD_list.Sample_condition_list_label $sample_conditions_1 _Cross_correlation_DD_list.Spectrometer_frequency_1H 800153761 _Cross_correlation_DD_list.Val_units s-1 _Cross_correlation_DD_list.Details ; For 13CH3 groups dipolar cross-correlation contribution to 13C R2 [Yang PPL 2011] were obtained according to [Yang JACS 2006]. ; _Cross_correlation_DD_list.Text_data_format . _Cross_correlation_DD_list.Text_data . loop_ _Cross_correlation_DD_experiment.Experiment_ID _Cross_correlation_DD_experiment.Experiment_name _Cross_correlation_DD_experiment.Sample_ID _Cross_correlation_DD_experiment.Sample_label _Cross_correlation_DD_experiment.Sample_state _Cross_correlation_DD_experiment.Entry_ID _Cross_correlation_DD_experiment.Cross_correlation_DD_list_ID 28 '2D(1H-13C) spectra set for CH-CH dipolar cross-correlation contribution to 13C R2' . . . 19704 2 stop_ loop_ _Cross_correlation_DD_software.Software_ID _Cross_correlation_DD_software.Software_label _Cross_correlation_DD_software.Method_ID _Cross_correlation_DD_software.Method_label _Cross_correlation_DD_software.Entry_ID _Cross_correlation_DD_software.Cross_correlation_DD_list_ID 2 $CARA . . 19704 2 3 $Mathematica . . 19704 2 stop_ loop_ _Cross_correlation_DD.ID _Cross_correlation_DD.Dipole_1_assembly_atom_ID_1 _Cross_correlation_DD.Dipole_1_entity_assembly_ID_1 _Cross_correlation_DD.Dipole_1_entity_ID_1 _Cross_correlation_DD.Dipole_1_comp_index_ID_1 _Cross_correlation_DD.Dipole_1_seq_ID_1 _Cross_correlation_DD.Dipole_1_comp_ID_1 _Cross_correlation_DD.Dipole_1_atom_ID_1 _Cross_correlation_DD.Dipole_1_atom_type_1 _Cross_correlation_DD.Dipole_1_atom_isotope_number_1 _Cross_correlation_DD.Dipole_1_assembly_atom_ID_2 _Cross_correlation_DD.Dipole_1_entity_assembly_ID_2 _Cross_correlation_DD.Dipole_1_entity_ID_2 _Cross_correlation_DD.Dipole_1_comp_index_ID_2 _Cross_correlation_DD.Dipole_1_seq_ID_2 _Cross_correlation_DD.Dipole_1_comp_ID_2 _Cross_correlation_DD.Dipole_1_atom_ID_2 _Cross_correlation_DD.Dipole_1_atom_type_2 _Cross_correlation_DD.Dipole_1_atom_isotope_number_2 _Cross_correlation_DD.Dipole_2_assembly_atom_ID_1 _Cross_correlation_DD.Dipole_2_entity_assembly_ID_1 _Cross_correlation_DD.Dipole_2_entity_ID_1 _Cross_correlation_DD.Dipole_2_comp_index_ID_1 _Cross_correlation_DD.Dipole_2_seq_ID_1 _Cross_correlation_DD.Dipole_2_comp_ID_1 _Cross_correlation_DD.Dipole_2_atom_ID_1 _Cross_correlation_DD.Dipole_2_atom_type_1 _Cross_correlation_DD.Dipole_2_atom_isotope_number_1 _Cross_correlation_DD.Dipole_2_assembly_atom_ID_2 _Cross_correlation_DD.Dipole_2_entity_assembly_ID_2 _Cross_correlation_DD.Dipole_2_entity_ID_2 _Cross_correlation_DD.Dipole_2_chem_comp_index_ID_2 _Cross_correlation_DD.Dipole_2_seq_ID_2 _Cross_correlation_DD.Dipole_2_comp_ID_2 _Cross_correlation_DD.Dipole_2_atom_ID_2 _Cross_correlation_DD.Dipole_2_atom_type_2 _Cross_correlation_DD.Dipole_2_atom_isotope_number_2 _Cross_correlation_DD.Val _Cross_correlation_DD.Val_err _Cross_correlation_DD.Dipole_1_Resonance_ID_1 _Cross_correlation_DD.Dipole_1_Resonance_ID_2 _Cross_correlation_DD.Dipole_2_Resonance_ID_1 _Cross_correlation_DD.Dipole_2_Resonance_ID_2 _Cross_correlation_DD.Dipole_1_auth_entity_assembly_ID_1 _Cross_correlation_DD.Dipole_1_auth_seq_ID_1 _Cross_correlation_DD.Dipole_1_auth_comp_ID_1 _Cross_correlation_DD.Dipole_1_auth_atom_ID_1 _Cross_correlation_DD.Dipole_1_auth_entity_assembly_ID_2 _Cross_correlation_DD.Dipole_1_auth_seq_ID_2 _Cross_correlation_DD.Dipole_1_auth_comp_ID_2 _Cross_correlation_DD.Dipole_1_auth_atom_ID_2 _Cross_correlation_DD.Dipole_2_auth_entity_assembly_ID_1 _Cross_correlation_DD.Dipole_2_auth_seq_ID_1 _Cross_correlation_DD.Dipole_2_auth_comp_ID_1 _Cross_correlation_DD.Dipole_2_auth_atom_ID_1 _Cross_correlation_DD.Dipole_2_auth_entity_assembly_ID_2 _Cross_correlation_DD.Dipole_2_auth_seq_ID_2 _Cross_correlation_DD.Dipole_2_auth_comp_ID_2 _Cross_correlation_DD.Dipole_2_auth_atom_ID_2 _Cross_correlation_DD.Entry_ID _Cross_correlation_DD.Cross_correlation_DD_list_ID 1 . 1 1 19 19 GLY CA C 13 . 1 1 19 19 GLY HA H 1 . . . . . . . . . . . . . . . . . . -4.81 0.27 . . . . . . . . . . . . . . . . . . . . 19704 2 2 . 1 1 33 33 GLY CA C 13 . 1 1 33 33 GLY HA H 1 . . . . . . . . . . . . . . . . . . -1.25 0.43 . . . . . . . . . . . . . . . . . . . . 19704 2 3 . 1 1 39 39 GLY CA C 13 . 1 1 39 39 GLY HA H 1 . . . . . . . . . . . . . . . . . . -5.56 0.37 . . . . . . . . . . . . . . . . . . . . 19704 2 4 . 1 1 41 41 GLY CA C 13 . 1 1 41 41 GLY HA H 1 . . . . . . . . . . . . . . . . . . -6.44 0.26 . . . . . . . . . . . . . . . . . . . . 19704 2 5 . 1 1 48 48 GLY CA C 13 . 1 1 48 48 GLY HA H 1 . . . . . . . . . . . . . . . . . . -6.61 0.28 . . . . . . . . . . . . . . . . . . . . 19704 2 6 . 1 1 1 1 LEU CB C 13 . 1 1 1 1 LEU HB H 1 . . . . . . . . . . . . . . . . . . -5.04 0.47 . . . . . . . . . . . . . . . . . . . . 19704 2 7 . 1 1 2 2 GLU CB C 13 . 1 1 2 2 GLU HB H 1 . . . . . . . . . . . . . . . . . . -1.89 0.35 . . . . . . . . . . . . . . . . . . . . 19704 2 8 . 1 1 3 3 CYS CB C 13 . 1 1 3 3 CYS HB H 1 . . . . . . . . . . . . . . . . . . -7.55 0.34 . . . . . . . . . . . . . . . . . . . . 19704 2 9 . 1 1 4 4 HIS CB C 13 . 1 1 4 4 HIS HB H 1 . . . . . . . . . . . . . . . . . . -9.55 0.42 . . . . . . . . . . . . . . . . . . . . 19704 2 10 . 1 1 5 5 ASN CB C 13 . 1 1 5 5 ASN HB H 1 . . . . . . . . . . . . . . . . . . -7.48 0.23 . . . . . . . . . . . . . . . . . . . . 19704 2 11 . 1 1 6 6 GLN CB C 13 . 1 1 6 6 GLN HB H 1 . . . . . . . . . . . . . . . . . . -8.79 0.28 . . . . . . . . . . . . . . . . . . . . 19704 2 12 . 1 1 7 7 GLN CB C 13 . 1 1 7 7 GLN HB H 1 . . . . . . . . . . . . . . . . . . -0.62 0.29 . . . . . . . . . . . . . . . . . . . . 19704 2 13 . 1 1 8 8 SER CB C 13 . 1 1 8 8 SER HB H 1 . . . . . . . . . . . . . . . . . . -4.58 0.25 . . . . . . . . . . . . . . . . . . . . 19704 2 14 . 1 1 9 9 SER CB C 13 . 1 1 9 9 SER HB H 1 . . . . . . . . . . . . . . . . . . -0.84 0.45 . . . . . . . . . . . . . . . . . . . . 19704 2 15 . 1 1 10 10 GLN CB C 13 . 1 1 10 10 GLN HB H 1 . . . . . . . . . . . . . . . . . . -8.55 0.22 . . . . . . . . . . . . . . . . . . . . 19704 2 16 . 1 1 11 11 PRO CB C 13 . 1 1 11 11 PRO HB H 1 . . . . . . . . . . . . . . . . . . -3.93 0.29 . . . . . . . . . . . . . . . . . . . . 19704 2 17 . 1 1 12 12 PRO CB C 13 . 1 1 12 12 PRO HB H 1 . . . . . . . . . . . . . . . . . . -4.64 0.47 . . . . . . . . . . . . . . . . . . . . 19704 2 18 . 1 1 15 15 LYS CB C 13 . 1 1 15 15 LYS HB H 1 . . . . . . . . . . . . . . . . . . -0.43 0.28 . . . . . . . . . . . . . . . . . . . . 19704 2 19 . 1 1 17 17 CYS CB C 13 . 1 1 17 17 CYS HB H 1 . . . . . . . . . . . . . . . . . . -3.25 0.63 . . . . . . . . . . . . . . . . . . . . 19704 2 20 . 1 1 18 18 SER CB C 13 . 1 1 18 18 SER HB H 1 . . . . . . . . . . . . . . . . . . -1.14 0.22 . . . . . . . . . . . . . . . . . . . . 19704 2 21 . 1 1 20 20 GLU CB C 13 . 1 1 20 20 GLU HB H 1 . . . . . . . . . . . . . . . . . . -4.75 0.28 . . . . . . . . . . . . . . . . . . . . 19704 2 22 . 1 1 22 22 ASN CB C 13 . 1 1 22 22 ASN HB H 1 . . . . . . . . . . . . . . . . . . -4.72 0.23 . . . . . . . . . . . . . . . . . . . . 19704 2 23 . 1 1 23 23 CYS CB C 13 . 1 1 23 23 CYS HB H 1 . . . . . . . . . . . . . . . . . . -6.76 0.26 . . . . . . . . . . . . . . . . . . . . 19704 2 24 . 1 1 24 24 TYR CB C 13 . 1 1 24 24 TYR HB H 1 . . . . . . . . . . . . . . . . . . -8.97 0.30 . . . . . . . . . . . . . . . . . . . . 19704 2 25 . 1 1 25 25 LYS CB C 13 . 1 1 25 25 LYS HB H 1 . . . . . . . . . . . . . . . . . . -5.34 0.21 . . . . . . . . . . . . . . . . . . . . 19704 2 26 . 1 1 26 26 LYS CB C 13 . 1 1 26 26 LYS HB H 1 . . . . . . . . . . . . . . . . . . 1.33 0.28 . . . . . . . . . . . . . . . . . . . . 19704 2 27 . 1 1 27 27 TRP CB C 13 . 1 1 27 27 TRP HB H 1 . . . . . . . . . . . . . . . . . . -9.31 0.39 . . . . . . . . . . . . . . . . . . . . 19704 2 28 . 1 1 28 28 TRP CB C 13 . 1 1 28 28 TRP HB H 1 . . . . . . . . . . . . . . . . . . -8.91 0.34 . . . . . . . . . . . . . . . . . . . . 19704 2 29 . 1 1 29 29 SER CB C 13 . 1 1 29 29 SER HB H 1 . . . . . . . . . . . . . . . . . . -0.74 0.36 . . . . . . . . . . . . . . . . . . . . 19704 2 30 . 1 1 30 30 ASP CB C 13 . 1 1 30 30 ASP HB H 1 . . . . . . . . . . . . . . . . . . -5.41 0.26 . . . . . . . . . . . . . . . . . . . . 19704 2 31 . 1 1 31 31 HIS CB C 13 . 1 1 31 31 HIS HB H 1 . . . . . . . . . . . . . . . . . . -3.41 0.29 . . . . . . . . . . . . . . . . . . . . 19704 2 32 . 1 1 32 32 ARG CB C 13 . 1 1 32 32 ARG HB H 1 . . . . . . . . . . . . . . . . . . -4.08 0.44 . . . . . . . . . . . . . . . . . . . . 19704 2 33 . 1 1 37 37 GLU CB C 13 . 1 1 37 37 GLU HB H 1 . . . . . . . . . . . . . . . . . . -5.11 0.36 . . . . . . . . . . . . . . . . . . . . 19704 2 34 . 1 1 38 38 ARG CB C 13 . 1 1 38 38 ARG HB H 1 . . . . . . . . . . . . . . . . . . -9.45 0.31 . . . . . . . . . . . . . . . . . . . . 19704 2 35 . 1 1 40 40 CYS CB C 13 . 1 1 40 40 CYS HB H 1 . . . . . . . . . . . . . . . . . . -6.52 0.23 . . . . . . . . . . . . . . . . . . . . 19704 2 36 . 1 1 42 42 CYS CB C 13 . 1 1 42 42 CYS HB H 1 . . . . . . . . . . . . . . . . . . -9.36 0.25 . . . . . . . . . . . . . . . . . . . . 19704 2 37 . 1 1 43 43 PRO CB C 13 . 1 1 43 43 PRO HB H 1 . . . . . . . . . . . . . . . . . . -2.36 0.32 . . . . . . . . . . . . . . . . . . . . 19704 2 38 . 1 1 44 44 LYS CB C 13 . 1 1 44 44 LYS HB H 1 . . . . . . . . . . . . . . . . . . -1.03 0.67 . . . . . . . . . . . . . . . . . . . . 19704 2 39 . 1 1 46 46 LYS CB C 13 . 1 1 46 46 LYS HB H 1 . . . . . . . . . . . . . . . . . . -3.36 0.25 . . . . . . . . . . . . . . . . . . . . 19704 2 40 . 1 1 47 47 PRO CB C 13 . 1 1 47 47 PRO HB H 1 . . . . . . . . . . . . . . . . . . -4.14 0.34 . . . . . . . . . . . . . . . . . . . . 19704 2 41 . 1 1 50 50 ASN CB C 13 . 1 1 50 50 ASN HB H 1 . . . . . . . . . . . . . . . . . . -6.20 0.21 . . . . . . . . . . . . . . . . . . . . 19704 2 42 . 1 1 51 51 LEU CB C 13 . 1 1 51 51 LEU HB H 1 . . . . . . . . . . . . . . . . . . -5.64 0.37 . . . . . . . . . . . . . . . . . . . . 19704 2 43 . 1 1 52 52 ASN CB C 13 . 1 1 52 52 ASN HB H 1 . . . . . . . . . . . . . . . . . . -5.25 0.74 . . . . . . . . . . . . . . . . . . . . 19704 2 44 . 1 1 53 53 CYS CB C 13 . 1 1 53 53 CYS HB H 1 . . . . . . . . . . . . . . . . . . -8.16 0.24 . . . . . . . . . . . . . . . . . . . . 19704 2 45 . 1 1 54 54 CYS CB C 13 . 1 1 54 54 CYS HB H 1 . . . . . . . . . . . . . . . . . . -7.60 0.26 . . . . . . . . . . . . . . . . . . . . 19704 2 46 . 1 1 55 55 ARG CB C 13 . 1 1 55 55 ARG HB H 1 . . . . . . . . . . . . . . . . . . -3.67 0.33 . . . . . . . . . . . . . . . . . . . . 19704 2 47 . 1 1 57 57 ASP CB C 13 . 1 1 57 57 ASP HB H 1 . . . . . . . . . . . . . . . . . . -5.98 0.49 . . . . . . . . . . . . . . . . . . . . 19704 2 48 . 1 1 58 58 ARG CB C 13 . 1 1 58 58 ARG HB H 1 . . . . . . . . . . . . . . . . . . -6.87 0.31 . . . . . . . . . . . . . . . . . . . . 19704 2 49 . 1 1 59 59 CYS CB C 13 . 1 1 59 59 CYS HB H 1 . . . . . . . . . . . . . . . . . . -8.00 0.26 . . . . . . . . . . . . . . . . . . . . 19704 2 50 . 1 1 60 60 ASN CB C 13 . 1 1 60 60 ASN HB H 1 . . . . . . . . . . . . . . . . . . -9.00 0.37 . . . . . . . . . . . . . . . . . . . . 19704 2 51 . 1 1 61 61 ASN CB C 13 . 1 1 61 61 ASN HB H 1 . . . . . . . . . . . . . . . . . . -3.20 0.29 . . . . . . . . . . . . . . . . . . . . 19704 2 52 . 1 1 2 2 GLU CG C 13 . 1 1 2 2 GLU HG H 1 . . . . . . . . . . . . . . . . . . -0.60 0.23 . . . . . . . . . . . . . . . . . . . . 19704 2 53 . 1 1 6 6 GLN CG C 13 . 1 1 6 6 GLN HG H 1 . . . . . . . . . . . . . . . . . . -8.53 0.27 . . . . . . . . . . . . . . . . . . . . 19704 2 54 . 1 1 7 7 GLN CG C 13 . 1 1 7 7 GLN HG H 1 . . . . . . . . . . . . . . . . . . 0.05 0.41 . . . . . . . . . . . . . . . . . . . . 19704 2 55 . 1 1 10 10 GLN CG C 13 . 1 1 10 10 GLN HG H 1 . . . . . . . . . . . . . . . . . . -0.94 0.42 . . . . . . . . . . . . . . . . . . . . 19704 2 56 . 1 1 11 11 PRO CG C 13 . 1 1 11 11 PRO HG H 1 . . . . . . . . . . . . . . . . . . -0.67 0.28 . . . . . . . . . . . . . . . . . . . . 19704 2 57 . 1 1 12 12 PRO CG C 13 . 1 1 12 12 PRO HG H 1 . . . . . . . . . . . . . . . . . . 4.56 0.26 . . . . . . . . . . . . . . . . . . . . 19704 2 58 . 1 1 15 15 LYS CG C 13 . 1 1 15 15 LYS HG H 1 . . . . . . . . . . . . . . . . . . -0.52 0.28 . . . . . . . . . . . . . . . . . . . . 19704 2 59 . 1 1 20 20 GLU CG C 13 . 1 1 20 20 GLU HG H 1 . . . . . . . . . . . . . . . . . . -5.74 0.31 . . . . . . . . . . . . . . . . . . . . 19704 2 60 . 1 1 25 25 LYS CG C 13 . 1 1 25 25 LYS HG H 1 . . . . . . . . . . . . . . . . . . -5.25 0.45 . . . . . . . . . . . . . . . . . . . . 19704 2 61 . 1 1 26 26 LYS CG C 13 . 1 1 26 26 LYS HG H 1 . . . . . . . . . . . . . . . . . . -0.52 0.39 . . . . . . . . . . . . . . . . . . . . 19704 2 62 . 1 1 32 32 ARG CG C 13 . 1 1 32 32 ARG HG H 1 . . . . . . . . . . . . . . . . . . -2.64 0.27 . . . . . . . . . . . . . . . . . . . . 19704 2 63 . 1 1 37 37 GLU CG C 13 . 1 1 37 37 GLU HG H 1 . . . . . . . . . . . . . . . . . . -2.89 0.21 . . . . . . . . . . . . . . . . . . . . 19704 2 64 . 1 1 38 38 ARG CG C 13 . 1 1 38 38 ARG HG H 1 . . . . . . . . . . . . . . . . . . -7.86 0.29 . . . . . . . . . . . . . . . . . . . . 19704 2 65 . 1 1 43 43 PRO CG C 13 . 1 1 43 43 PRO HG H 1 . . . . . . . . . . . . . . . . . . -1.12 0.25 . . . . . . . . . . . . . . . . . . . . 19704 2 66 . 1 1 44 44 LYS CG C 13 . 1 1 44 44 LYS HG H 1 . . . . . . . . . . . . . . . . . . 0.73 0.35 . . . . . . . . . . . . . . . . . . . . 19704 2 67 . 1 1 47 47 PRO CG C 13 . 1 1 47 47 PRO HG H 1 . . . . . . . . . . . . . . . . . . -0.89 0.28 . . . . . . . . . . . . . . . . . . . . 19704 2 68 . 1 1 55 55 ARG CG C 13 . 1 1 55 55 ARG HG H 1 . . . . . . . . . . . . . . . . . . -1.36 0.26 . . . . . . . . . . . . . . . . . . . . 19704 2 69 . 1 1 58 58 ARG CG C 13 . 1 1 58 58 ARG HG H 1 . . . . . . . . . . . . . . . . . . -3.65 0.32 . . . . . . . . . . . . . . . . . . . . 19704 2 70 . 1 1 35 35 ILE CG1 C 13 . 1 1 35 35 ILE HG1 H 1 . . . . . . . . . . . . . . . . . . -0.68 0.27 . . . . . . . . . . . . . . . . . . . . 19704 2 71 . 1 1 36 36 ILE CG1 C 13 . 1 1 36 36 ILE HG1 H 1 . . . . . . . . . . . . . . . . . . -3.72 0.34 . . . . . . . . . . . . . . . . . . . . 19704 2 72 . 1 1 11 11 PRO CD C 13 . 1 1 11 11 PRO HD H 1 . . . . . . . . . . . . . . . . . . -6.47 0.28 . . . . . . . . . . . . . . . . . . . . 19704 2 73 . 1 1 12 12 PRO CD C 13 . 1 1 12 12 PRO HD H 1 . . . . . . . . . . . . . . . . . . -6.44 0.22 . . . . . . . . . . . . . . . . . . . . 19704 2 74 . 1 1 15 15 LYS CD C 13 . 1 1 15 15 LYS HD H 1 . . . . . . . . . . . . . . . . . . -0.45 0.34 . . . . . . . . . . . . . . . . . . . . 19704 2 75 . 1 1 25 25 LYS CD C 13 . 1 1 25 25 LYS HD H 1 . . . . . . . . . . . . . . . . . . 0.96 0.37 . . . . . . . . . . . . . . . . . . . . 19704 2 76 . 1 1 26 26 LYS CD C 13 . 1 1 26 26 LYS HD H 1 . . . . . . . . . . . . . . . . . . 0.83 0.42 . . . . . . . . . . . . . . . . . . . . 19704 2 77 . 1 1 32 32 ARG CD C 13 . 1 1 32 32 ARG HD H 1 . . . . . . . . . . . . . . . . . . -1.60 0.36 . . . . . . . . . . . . . . . . . . . . 19704 2 78 . 1 1 38 38 ARG CD C 13 . 1 1 38 38 ARG HD H 1 . . . . . . . . . . . . . . . . . . -9.81 0.39 . . . . . . . . . . . . . . . . . . . . 19704 2 79 . 1 1 43 43 PRO CD C 13 . 1 1 43 43 PRO HD H 1 . . . . . . . . . . . . . . . . . . -6.04 0.25 . . . . . . . . . . . . . . . . . . . . 19704 2 80 . 1 1 44 44 LYS CD C 13 . 1 1 44 44 LYS HD H 1 . . . . . . . . . . . . . . . . . . -0.82 0.36 . . . . . . . . . . . . . . . . . . . . 19704 2 81 . 1 1 46 46 LYS CD C 13 . 1 1 46 46 LYS HD H 1 . . . . . . . . . . . . . . . . . . 1.39 0.53 . . . . . . . . . . . . . . . . . . . . 19704 2 82 . 1 1 47 47 PRO CD C 13 . 1 1 47 47 PRO HD H 1 . . . . . . . . . . . . . . . . . . -4.96 0.26 . . . . . . . . . . . . . . . . . . . . 19704 2 83 . 1 1 55 55 ARG CD C 13 . 1 1 55 55 ARG HD H 1 . . . . . . . . . . . . . . . . . . -1.23 0.42 . . . . . . . . . . . . . . . . . . . . 19704 2 84 . 1 1 58 58 ARG CD C 13 . 1 1 58 58 ARG HD H 1 . . . . . . . . . . . . . . . . . . -1.25 0.27 . . . . . . . . . . . . . . . . . . . . 19704 2 85 . 1 1 15 15 LYS CE C 13 . 1 1 15 15 LYS HE H 1 . . . . . . . . . . . . . . . . . . 1.23 0.34 . . . . . . . . . . . . . . . . . . . . 19704 2 86 . 1 1 25 25 LYS CE C 13 . 1 1 25 25 LYS HE H 1 . . . . . . . . . . . . . . . . . . 0.17 0.40 . . . . . . . . . . . . . . . . . . . . 19704 2 87 . 1 1 26 26 LYS CE C 13 . 1 1 26 26 LYS HE H 1 . . . . . . . . . . . . . . . . . . 2.30 0.29 . . . . . . . . . . . . . . . . . . . . 19704 2 88 . 1 1 44 44 LYS CE C 13 . 1 1 44 44 LYS HE H 1 . . . . . . . . . . . . . . . . . . -0.80 0.47 . . . . . . . . . . . . . . . . . . . . 19704 2 89 . 1 1 46 46 LYS CE C 13 . 1 1 46 46 LYS HE H 1 . . . . . . . . . . . . . . . . . . -1.13 0.27 . . . . . . . . . . . . . . . . . . . . 19704 2 90 . 1 1 1 1 LEU CD1 C 13 . 1 1 1 1 LEU HD1 H 1 . . . . . . . . . . . . . . . . . . 1.53 0.07 . . . . . . . . . . . . . . . . . . . . 19704 2 91 . 1 1 13 13 THR CG2 C 13 . 1 1 13 13 THR HG2 H 1 . . . . . . . . . . . . . . . . . . 1.97 0.04 . . . . . . . . . . . . . . . . . . . . 19704 2 92 . 1 1 14 14 THR CG2 C 13 . 1 1 14 14 THR HG2 H 1 . . . . . . . . . . . . . . . . . . 1.61 0.02 . . . . . . . . . . . . . . . . . . . . 19704 2 93 . 1 1 16 16 THR CG2 C 13 . 1 1 16 16 THR HG2 H 1 . . . . . . . . . . . . . . . . . . 1.80 0.02 . . . . . . . . . . . . . . . . . . . . 19704 2 94 . 1 1 21 21 THR CG2 C 13 . 1 1 21 21 THR HG2 H 1 . . . . . . . . . . . . . . . . . . 1.93 0.01 . . . . . . . . . . . . . . . . . . . . 19704 2 95 . 1 1 34 34 THR CG2 C 13 . 1 1 34 34 THR HG2 H 1 . . . . . . . . . . . . . . . . . . 2.07 0.02 . . . . . . . . . . . . . . . . . . . . 19704 2 96 . 1 1 35 35 ILE CG2 C 13 . 1 1 35 35 ILE HG2 H 1 . . . . . . . . . . . . . . . . . . 1.96 0.03 . . . . . . . . . . . . . . . . . . . . 19704 2 97 . 1 1 35 35 ILE CD1 C 13 . 1 1 35 35 ILE HD1 H 1 . . . . . . . . . . . . . . . . . . 0.81 0.03 . . . . . . . . . . . . . . . . . . . . 19704 2 98 . 1 1 36 36 ILE CG2 C 13 . 1 1 36 36 ILE HG2 H 1 . . . . . . . . . . . . . . . . . . 2.68 0.05 . . . . . . . . . . . . . . . . . . . . 19704 2 99 . 1 1 36 36 ILE CD1 C 13 . 1 1 36 36 ILE HD1 H 1 . . . . . . . . . . . . . . . . . . 1.68 0.02 . . . . . . . . . . . . . . . . . . . . 19704 2 100 . 1 1 45 45 VAL CG1 C 13 . 1 1 45 45 VAL HG1 H 1 . . . . . . . . . . . . . . . . . . 1.59 0.04 . . . . . . . . . . . . . . . . . . . . 19704 2 101 . 1 1 45 45 VAL CG2 C 13 . 1 1 45 45 VAL HG2 H 1 . . . . . . . . . . . . . . . . . . 1.61 0.08 . . . . . . . . . . . . . . . . . . . . 19704 2 102 . 1 1 49 49 VAL CG1 C 13 . 1 1 49 49 VAL HG1 H 1 . . . . . . . . . . . . . . . . . . 2.09 0.04 . . . . . . . . . . . . . . . . . . . . 19704 2 103 . 1 1 49 49 VAL CG2 C 13 . 1 1 49 49 VAL HG2 H 1 . . . . . . . . . . . . . . . . . . 2.15 0.04 . . . . . . . . . . . . . . . . . . . . 19704 2 104 . 1 1 51 51 LEU CD1 C 13 . 1 1 51 51 LEU HD1 H 1 . . . . . . . . . . . . . . . . . . 2.18 0.07 . . . . . . . . . . . . . . . . . . . . 19704 2 105 . 1 1 56 56 THR CG2 C 13 . 1 1 56 56 THR HG2 H 1 . . . . . . . . . . . . . . . . . . 1.81 0.02 . . . . . . . . . . . . . . . . . . . . 19704 2 106 . 1 1 5 5 ASN ND2 N 15 . 1 1 5 5 ASN HD2 H 1 . . . . . . . . . . . . . . . . . . -1.56 0.17 . . . . . . . . . . . . . . . . . . . . 19704 2 107 . 1 1 6 6 GLN NE2 N 15 . 1 1 6 6 GLN HE2 H 1 . . . . . . . . . . . . . . . . . . -2.20 0.24 . . . . . . . . . . . . . . . . . . . . 19704 2 108 . 1 1 7 7 GLN NE2 N 15 . 1 1 7 7 GLN HE2 H 1 . . . . . . . . . . . . . . . . . . -1.75 0.14 . . . . . . . . . . . . . . . . . . . . 19704 2 109 . 1 1 10 10 GLN NE2 N 15 . 1 1 10 10 GLN HE2 H 1 . . . . . . . . . . . . . . . . . . -0.56 0.04 . . . . . . . . . . . . . . . . . . . . 19704 2 110 . 1 1 22 22 ASN ND2 N 15 . 1 1 22 22 ASN HD2 H 1 . . . . . . . . . . . . . . . . . . -0.96 0.08 . . . . . . . . . . . . . . . . . . . . 19704 2 111 . 1 1 50 50 ASN ND2 N 15 . 1 1 50 50 ASN HD2 H 1 . . . . . . . . . . . . . . . . . . -0.38 0.05 . . . . . . . . . . . . . . . . . . . . 19704 2 112 . 1 1 52 52 ASN ND2 N 15 . 1 1 52 52 ASN HD2 H 1 . . . . . . . . . . . . . . . . . . -1.93 0.13 . . . . . . . . . . . . . . . . . . . . 19704 2 113 . 1 1 60 60 ASN ND2 N 15 . 1 1 60 60 ASN HD2 H 1 . . . . . . . . . . . . . . . . . . -0.01 0.29 . . . . . . . . . . . . . . . . . . . . 19704 2 114 . 1 1 61 61 ASN ND2 N 15 . 1 1 61 61 ASN HD2 H 1 . . . . . . . . . . . . . . . . . . -1.75 0.22 . . . . . . . . . . . . . . . . . . . . 19704 2 stop_ save_ save_Theoretical_800_dipole-dipole_cross-correlation_contribution_to_heteronucl_R1 _Theoretical_cross_correlation_DD_list.Sf_category theoretical_dipole_dipole_cross_correlations _Theoretical_cross_correlation_DD_list.Sf_framecode Theoretical_800_dipole-dipole_cross-correlation_contribution_to_heteronucl_R1 _Theoretical_cross_correlation_DD_list.Entry_ID 19704 _Theoretical_cross_correlation_DD_list.ID 3 _Theoretical_cross_correlation_DD_list.Sample_condition_list_ID 1 _Theoretical_cross_correlation_DD_list.Sample_condition_list_label $sample_conditions_1 _Theoretical_cross_correlation_DD_list.Spectrometer_frequency_1H 800153761 _Theoretical_cross_correlation_DD_list.Val_units s-1 _Theoretical_cross_correlation_DD_list.Details 'calculated from ten 200 ps long MD trajectories using the AMBER ff99SBnmr1ILDN force field' _Theoretical_cross_correlation_DD_list.Text_data_format . _Theoretical_cross_correlation_DD_list.Text_data . loop_ _Theoretical_cross_correlation_DD.ID _Theoretical_cross_correlation_DD.Dipole_1_assembly_atom_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_entity_assembly_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_entity_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_comp_index_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_seq_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_comp_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_atom_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_atom_type_1 _Theoretical_cross_correlation_DD.Dipole_1_atom_isotope_number_1 _Theoretical_cross_correlation_DD.Dipole_1_assembly_atom_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_entity_assembly_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_entity_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_comp_index_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_seq_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_comp_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_atom_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_atom_type_2 _Theoretical_cross_correlation_DD.Dipole_1_atom_isotope_number_2 _Theoretical_cross_correlation_DD.Dipole_2_assembly_atom_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_entity_assembly_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_entity_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_comp_index_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_seq_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_comp_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_atom_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_atom_type_1 _Theoretical_cross_correlation_DD.Dipole_2_atom_isotope_number_1 _Theoretical_cross_correlation_DD.Dipole_2_assembly_atom_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_entity_assembly_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_entity_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_chem_comp_index_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_seq_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_comp_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_atom_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_atom_type_2 _Theoretical_cross_correlation_DD.Dipole_2_atom_isotope_number_2 _Theoretical_cross_correlation_DD.Val _Theoretical_cross_correlation_DD.Val_err _Theoretical_cross_correlation_DD.Dipole_1_Resonance_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_Resonance_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_Resonance_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_Resonance_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_auth_entity_assembly_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_auth_seq_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_auth_comp_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_auth_atom_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_auth_entity_assembly_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_auth_seq_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_auth_comp_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_auth_atom_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_auth_entity_assembly_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_auth_seq_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_auth_comp_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_auth_atom_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_auth_entity_assembly_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_auth_seq_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_auth_comp_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_auth_atom_ID_2 _Theoretical_cross_correlation_DD.Entry_ID _Theoretical_cross_correlation_DD.Theoretical_cross_correlation_DD_list_ID 1 . 1 1 19 19 GLY CA C 13 . 1 1 19 19 GLY HA H 1 . . . . . . . . . . . . . . . . . . -0.64 0.02 . . . . . . . . . . . . . . . . . . . . 19704 3 2 . 1 1 33 33 GLY CA C 13 . 1 1 33 33 GLY HA H 1 . . . . . . . . . . . . . . . . . . -0.63 0.02 . . . . . . . . . . . . . . . . . . . . 19704 3 3 . 1 1 39 39 GLY CA C 13 . 1 1 39 39 GLY HA H 1 . . . . . . . . . . . . . . . . . . -0.69 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 4 . 1 1 41 41 GLY CA C 13 . 1 1 41 41 GLY HA H 1 . . . . . . . . . . . . . . . . . . -0.72 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 5 . 1 1 48 48 GLY CA C 13 . 1 1 48 48 GLY HA H 1 . . . . . . . . . . . . . . . . . . -0.65 0.02 . . . . . . . . . . . . . . . . . . . . 19704 3 6 . 1 1 1 1 LEU CB C 13 . 1 1 1 1 LEU HB H 1 . . . . . . . . . . . . . . . . . . -0.73 0.04 . . . . . . . . . . . . . . . . . . . . 19704 3 7 . 1 1 2 2 GLU CB C 13 . 1 1 2 2 GLU HB H 1 . . . . . . . . . . . . . . . . . . -0.88 0.04 . . . . . . . . . . . . . . . . . . . . 19704 3 8 . 1 1 3 3 CYS CB C 13 . 1 1 3 3 CYS HB H 1 . . . . . . . . . . . . . . . . . . -0.92 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 9 . 1 1 4 4 HIS CB C 13 . 1 1 4 4 HIS HB H 1 . . . . . . . . . . . . . . . . . . -0.88 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 10 . 1 1 5 5 ASN CB C 13 . 1 1 5 5 ASN HB H 1 . . . . . . . . . . . . . . . . . . -1.08 0.04 . . . . . . . . . . . . . . . . . . . . 19704 3 11 . 1 1 6 6 GLN CB C 13 . 1 1 6 6 GLN HB H 1 . . . . . . . . . . . . . . . . . . -0.72 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 12 . 1 1 7 7 GLN CB C 13 . 1 1 7 7 GLN HB H 1 . . . . . . . . . . . . . . . . . . -0.81 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 13 . 1 1 8 8 SER CB C 13 . 1 1 8 8 SER HB H 1 . . . . . . . . . . . . . . . . . . -0.55 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 14 . 1 1 9 9 SER CB C 13 . 1 1 9 9 SER HB H 1 . . . . . . . . . . . . . . . . . . -0.67 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 15 . 1 1 10 10 GLN CB C 13 . 1 1 10 10 GLN HB H 1 . . . . . . . . . . . . . . . . . . -0.74 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 16 . 1 1 11 11 PRO CB C 13 . 1 1 11 11 PRO HB H 1 . . . . . . . . . . . . . . . . . . -0.41 0.02 . . . . . . . . . . . . . . . . . . . . 19704 3 17 . 1 1 12 12 PRO CB C 13 . 1 1 12 12 PRO HB H 1 . . . . . . . . . . . . . . . . . . -0.35 0.05 . . . . . . . . . . . . . . . . . . . . 19704 3 18 . 1 1 15 15 LYS CB C 13 . 1 1 15 15 LYS HB H 1 . . . . . . . . . . . . . . . . . . -1.02 0.04 . . . . . . . . . . . . . . . . . . . . 19704 3 19 . 1 1 18 18 SER CB C 13 . 1 1 18 18 SER HB H 1 . . . . . . . . . . . . . . . . . . -0.32 0.01 . . . . . . . . . . . . . . . . . . . . 19704 3 20 . 1 1 20 20 GLU CB C 13 . 1 1 20 20 GLU HB H 1 . . . . . . . . . . . . . . . . . . -0.71 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 21 . 1 1 22 22 ASN CB C 13 . 1 1 22 22 ASN HB H 1 . . . . . . . . . . . . . . . . . . -0.75 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 22 . 1 1 23 23 CYS CB C 13 . 1 1 23 23 CYS HB H 1 . . . . . . . . . . . . . . . . . . -0.88 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 23 . 1 1 24 24 TYR CB C 13 . 1 1 24 24 TYR HB H 1 . . . . . . . . . . . . . . . . . . -0.93 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 24 . 1 1 25 25 LYS CB C 13 . 1 1 25 25 LYS HB H 1 . . . . . . . . . . . . . . . . . . -0.75 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 25 . 1 1 26 26 LYS CB C 13 . 1 1 26 26 LYS HB H 1 . . . . . . . . . . . . . . . . . . -0.54 0.02 . . . . . . . . . . . . . . . . . . . . 19704 3 26 . 1 1 27 27 TRP CB C 13 . 1 1 27 27 TRP HB H 1 . . . . . . . . . . . . . . . . . . -0.96 0.04 . . . . . . . . . . . . . . . . . . . . 19704 3 27 . 1 1 28 28 TRP CB C 13 . 1 1 28 28 TRP HB H 1 . . . . . . . . . . . . . . . . . . -0.98 0.04 . . . . . . . . . . . . . . . . . . . . 19704 3 28 . 1 1 29 29 SER CB C 13 . 1 1 29 29 SER HB H 1 . . . . . . . . . . . . . . . . . . -0.43 0.02 . . . . . . . . . . . . . . . . . . . . 19704 3 29 . 1 1 30 30 ASP CB C 13 . 1 1 30 30 ASP HB H 1 . . . . . . . . . . . . . . . . . . -0.73 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 30 . 1 1 31 31 HIS CB C 13 . 1 1 31 31 HIS HB H 1 . . . . . . . . . . . . . . . . . . -1.22 0.05 . . . . . . . . . . . . . . . . . . . . 19704 3 31 . 1 1 32 32 ARG CB C 13 . 1 1 32 32 ARG HB H 1 . . . . . . . . . . . . . . . . . . -0.80 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 32 . 1 1 37 37 GLU CB C 13 . 1 1 37 37 GLU HB H 1 . . . . . . . . . . . . . . . . . . -0.59 0.04 . . . . . . . . . . . . . . . . . . . . 19704 3 33 . 1 1 38 38 ARG CB C 13 . 1 1 38 38 ARG HB H 1 . . . . . . . . . . . . . . . . . . -0.68 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 34 . 1 1 40 40 CYS CB C 13 . 1 1 40 40 CYS HB H 1 . . . . . . . . . . . . . . . . . . -0.98 0.05 . . . . . . . . . . . . . . . . . . . . 19704 3 35 . 1 1 42 42 CYS CB C 13 . 1 1 42 42 CYS HB H 1 . . . . . . . . . . . . . . . . . . -0.93 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 36 . 1 1 43 43 PRO CB C 13 . 1 1 43 43 PRO HB H 1 . . . . . . . . . . . . . . . . . . -0.39 0.02 . . . . . . . . . . . . . . . . . . . . 19704 3 37 . 1 1 44 44 LYS CB C 13 . 1 1 44 44 LYS HB H 1 . . . . . . . . . . . . . . . . . . -0.77 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 38 . 1 1 46 46 LYS CB C 13 . 1 1 46 46 LYS HB H 1 . . . . . . . . . . . . . . . . . . -0.84 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 39 . 1 1 47 47 PRO CB C 13 . 1 1 47 47 PRO HB H 1 . . . . . . . . . . . . . . . . . . -0.43 0.02 . . . . . . . . . . . . . . . . . . . . 19704 3 40 . 1 1 50 50 ASN CB C 13 . 1 1 50 50 ASN HB H 1 . . . . . . . . . . . . . . . . . . -0.87 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 41 . 1 1 51 51 LEU CB C 13 . 1 1 51 51 LEU HB H 1 . . . . . . . . . . . . . . . . . . -0.60 0.02 . . . . . . . . . . . . . . . . . . . . 19704 3 42 . 1 1 52 52 ASN CB C 13 . 1 1 52 52 ASN HB H 1 . . . . . . . . . . . . . . . . . . -0.83 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 43 . 1 1 53 53 CYS CB C 13 . 1 1 53 53 CYS HB H 1 . . . . . . . . . . . . . . . . . . -0.87 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 44 . 1 1 54 54 CYS CB C 13 . 1 1 54 54 CYS HB H 1 . . . . . . . . . . . . . . . . . . -0.91 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 45 . 1 1 55 55 ARG CB C 13 . 1 1 55 55 ARG HB H 1 . . . . . . . . . . . . . . . . . . -1.05 0.04 . . . . . . . . . . . . . . . . . . . . 19704 3 46 . 1 1 57 57 ASP CB C 13 . 1 1 57 57 ASP HB H 1 . . . . . . . . . . . . . . . . . . -1.06 0.04 . . . . . . . . . . . . . . . . . . . . 19704 3 47 . 1 1 58 58 ARG CB C 13 . 1 1 58 58 ARG HB H 1 . . . . . . . . . . . . . . . . . . -0.70 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 48 . 1 1 59 59 CYS CB C 13 . 1 1 59 59 CYS HB H 1 . . . . . . . . . . . . . . . . . . -0.93 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 49 . 1 1 60 60 ASN CB C 13 . 1 1 60 60 ASN HB H 1 . . . . . . . . . . . . . . . . . . -0.79 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 50 . 1 1 61 61 ASN CB C 13 . 1 1 61 61 ASN HB H 1 . . . . . . . . . . . . . . . . . . -1.03 0.05 . . . . . . . . . . . . . . . . . . . . 19704 3 51 . 1 1 2 2 GLU CG C 13 . 1 1 2 2 GLU HG H 1 . . . . . . . . . . . . . . . . . . -0.78 0.04 . . . . . . . . . . . . . . . . . . . . 19704 3 52 . 1 1 6 6 GLN CG C 13 . 1 1 6 6 GLN HG H 1 . . . . . . . . . . . . . . . . . . -0.80 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 53 . 1 1 10 10 GLN CG C 13 . 1 1 10 10 GLN HG H 1 . . . . . . . . . . . . . . . . . . -0.81 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 54 . 1 1 11 11 PRO CG C 13 . 1 1 11 11 PRO HG H 1 . . . . . . . . . . . . . . . . . . 0.04 0.00 . . . . . . . . . . . . . . . . . . . . 19704 3 55 . 1 1 12 12 PRO CG C 13 . 1 1 12 12 PRO HG H 1 . . . . . . . . . . . . . . . . . . 0.08 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 56 . 1 1 15 15 LYS CG C 13 . 1 1 15 15 LYS HG H 1 . . . . . . . . . . . . . . . . . . -0.72 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 57 . 1 1 20 20 GLU CG C 13 . 1 1 20 20 GLU HG H 1 . . . . . . . . . . . . . . . . . . -0.82 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 58 . 1 1 25 25 LYS CG C 13 . 1 1 25 25 LYS HG H 1 . . . . . . . . . . . . . . . . . . -0.70 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 59 . 1 1 26 26 LYS CG C 13 . 1 1 26 26 LYS HG H 1 . . . . . . . . . . . . . . . . . . -0.53 0.02 . . . . . . . . . . . . . . . . . . . . 19704 3 60 . 1 1 32 32 ARG CG C 13 . 1 1 32 32 ARG HG H 1 . . . . . . . . . . . . . . . . . . -0.61 0.02 . . . . . . . . . . . . . . . . . . . . 19704 3 61 . 1 1 37 37 GLU CG C 13 . 1 1 37 37 GLU HG H 1 . . . . . . . . . . . . . . . . . . -0.83 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 62 . 1 1 38 38 ARG CG C 13 . 1 1 38 38 ARG HG H 1 . . . . . . . . . . . . . . . . . . -0.25 0.01 . . . . . . . . . . . . . . . . . . . . 19704 3 63 . 1 1 43 43 PRO CG C 13 . 1 1 43 43 PRO HG H 1 . . . . . . . . . . . . . . . . . . -0.58 0.06 . . . . . . . . . . . . . . . . . . . . 19704 3 64 . 1 1 44 44 LYS CG C 13 . 1 1 44 44 LYS HG H 1 . . . . . . . . . . . . . . . . . . -0.72 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 65 . 1 1 47 47 PRO CG C 13 . 1 1 47 47 PRO HG H 1 . . . . . . . . . . . . . . . . . . -0.22 0.01 . . . . . . . . . . . . . . . . . . . . 19704 3 66 . 1 1 55 55 ARG CG C 13 . 1 1 55 55 ARG HG H 1 . . . . . . . . . . . . . . . . . . -0.41 0.02 . . . . . . . . . . . . . . . . . . . . 19704 3 67 . 1 1 58 58 ARG CG C 13 . 1 1 58 58 ARG HG H 1 . . . . . . . . . . . . . . . . . . -0.06 0.01 . . . . . . . . . . . . . . . . . . . . 19704 3 68 . 1 1 35 35 ILE CG1 C 13 . 1 1 35 35 ILE HG1 H 1 . . . . . . . . . . . . . . . . . . -0.67 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 69 . 1 1 36 36 ILE CG1 C 13 . 1 1 36 36 ILE HG1 H 1 . . . . . . . . . . . . . . . . . . -0.65 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 70 . 1 1 11 11 PRO CD C 13 . 1 1 11 11 PRO HD H 1 . . . . . . . . . . . . . . . . . . -0.67 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 71 . 1 1 12 12 PRO CD C 13 . 1 1 12 12 PRO HD H 1 . . . . . . . . . . . . . . . . . . -0.63 0.02 . . . . . . . . . . . . . . . . . . . . 19704 3 72 . 1 1 15 15 LYS CD C 13 . 1 1 15 15 LYS HD H 1 . . . . . . . . . . . . . . . . . . -0.41 0.02 . . . . . . . . . . . . . . . . . . . . 19704 3 73 . 1 1 25 25 LYS CD C 13 . 1 1 25 25 LYS HD H 1 . . . . . . . . . . . . . . . . . . -0.91 0.09 . . . . . . . . . . . . . . . . . . . . 19704 3 74 . 1 1 26 26 LYS CD C 13 . 1 1 26 26 LYS HD H 1 . . . . . . . . . . . . . . . . . . -0.13 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 75 . 1 1 32 32 ARG CD C 13 . 1 1 32 32 ARG HD H 1 . . . . . . . . . . . . . . . . . . -0.65 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 76 . 1 1 38 38 ARG CD C 13 . 1 1 38 38 ARG HD H 1 . . . . . . . . . . . . . . . . . . -0.79 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 77 . 1 1 43 43 PRO CD C 13 . 1 1 43 43 PRO HD H 1 . . . . . . . . . . . . . . . . . . -0.75 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 78 . 1 1 44 44 LYS CD C 13 . 1 1 44 44 LYS HD H 1 . . . . . . . . . . . . . . . . . . -0.19 0.01 . . . . . . . . . . . . . . . . . . . . 19704 3 79 . 1 1 46 46 LYS CD C 13 . 1 1 46 46 LYS HD H 1 . . . . . . . . . . . . . . . . . . -0.23 0.01 . . . . . . . . . . . . . . . . . . . . 19704 3 80 . 1 1 47 47 PRO CD C 13 . 1 1 47 47 PRO HD H 1 . . . . . . . . . . . . . . . . . . -0.60 0.02 . . . . . . . . . . . . . . . . . . . . 19704 3 81 . 1 1 55 55 ARG CD C 13 . 1 1 55 55 ARG HD H 1 . . . . . . . . . . . . . . . . . . -0.80 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 82 . 1 1 58 58 ARG CD C 13 . 1 1 58 58 ARG HD H 1 . . . . . . . . . . . . . . . . . . -0.80 0.04 . . . . . . . . . . . . . . . . . . . . 19704 3 83 . 1 1 15 15 LYS CE C 13 . 1 1 15 15 LYS HE H 1 . . . . . . . . . . . . . . . . . . -0.13 0.01 . . . . . . . . . . . . . . . . . . . . 19704 3 84 . 1 1 25 25 LYS CE C 13 . 1 1 25 25 LYS HE H 1 . . . . . . . . . . . . . . . . . . -0.97 0.04 . . . . . . . . . . . . . . . . . . . . 19704 3 85 . 1 1 26 26 LYS CE C 13 . 1 1 26 26 LYS HE H 1 . . . . . . . . . . . . . . . . . . -0.09 0.03 . . . . . . . . . . . . . . . . . . . . 19704 3 86 . 1 1 46 46 LYS CE C 13 . 1 1 46 46 LYS HE H 1 . . . . . . . . . . . . . . . . . . -0.04 0.01 . . . . . . . . . . . . . . . . . . . . 19704 3 87 . 1 1 1 1 LEU CD1 C 13 . 1 1 1 1 LEU HD1 H 1 . . . . . . . . . . . . . . . . . . 0.11 0.01 . . . . . . . . . . . . . . . . . . . . 19704 3 88 . 1 1 13 13 THR CG2 C 13 . 1 1 13 13 THR HG2 H 1 . . . . . . . . . . . . . . . . . . 0.23 0.01 . . . . . . . . . . . . . . . . . . . . 19704 3 89 . 1 1 14 14 THR CG2 C 13 . 1 1 14 14 THR HG2 H 1 . . . . . . . . . . . . . . . . . . 0.27 0.01 . . . . . . . . . . . . . . . . . . . . 19704 3 90 . 1 1 16 16 THR CG2 C 13 . 1 1 16 16 THR HG2 H 1 . . . . . . . . . . . . . . . . . . 0.24 0.01 . . . . . . . . . . . . . . . . . . . . 19704 3 91 . 1 1 21 21 THR CG2 C 13 . 1 1 21 21 THR HG2 H 1 . . . . . . . . . . . . . . . . . . 0.25 0.02 . . . . . . . . . . . . . . . . . . . . 19704 3 92 . 1 1 34 34 THR CG2 C 13 . 1 1 34 34 THR HG2 H 1 . . . . . . . . . . . . . . . . . . 0.23 0.01 . . . . . . . . . . . . . . . . . . . . 19704 3 93 . 1 1 35 35 ILE CG2 C 13 . 1 1 35 35 ILE HG2 H 1 . . . . . . . . . . . . . . . . . . -0.54 0.02 . . . . . . . . . . . . . . . . . . . . 19704 3 94 . 1 1 35 35 ILE CD1 C 13 . 1 1 35 35 ILE HD1 H 1 . . . . . . . . . . . . . . . . . . 0.21 0.01 . . . . . . . . . . . . . . . . . . . . 19704 3 95 . 1 1 36 36 ILE CG2 C 13 . 1 1 36 36 ILE HG2 H 1 . . . . . . . . . . . . . . . . . . -0.12 0.02 . . . . . . . . . . . . . . . . . . . . 19704 3 96 . 1 1 36 36 ILE CD1 C 13 . 1 1 36 36 ILE HD1 H 1 . . . . . . . . . . . . . . . . . . 0.13 0.01 . . . . . . . . . . . . . . . . . . . . 19704 3 97 . 1 1 45 45 VAL CG1 C 13 . 1 1 45 45 VAL HG1 H 1 . . . . . . . . . . . . . . . . . . -0.07 0.01 . . . . . . . . . . . . . . . . . . . . 19704 3 98 . 1 1 45 45 VAL CG2 C 13 . 1 1 45 45 VAL HG2 H 1 . . . . . . . . . . . . . . . . . . 0.18 0.01 . . . . . . . . . . . . . . . . . . . . 19704 3 99 . 1 1 49 49 VAL CG1 C 13 . 1 1 49 49 VAL HG1 H 1 . . . . . . . . . . . . . . . . . . 0.17 0.01 . . . . . . . . . . . . . . . . . . . . 19704 3 100 . 1 1 49 49 VAL CG2 C 13 . 1 1 49 49 VAL HG2 H 1 . . . . . . . . . . . . . . . . . . 0.08 0.02 . . . . . . . . . . . . . . . . . . . . 19704 3 101 . 1 1 51 51 LEU CD1 C 13 . 1 1 51 51 LEU HD1 H 1 . . . . . . . . . . . . . . . . . . 0.19 0.01 . . . . . . . . . . . . . . . . . . . . 19704 3 102 . 1 1 56 56 THR CG2 C 13 . 1 1 56 56 THR HG2 H 1 . . . . . . . . . . . . . . . . . . 0.18 0.01 . . . . . . . . . . . . . . . . . . . . 19704 3 103 . 1 1 5 5 ASN ND2 N 15 . 1 1 5 5 ASN HD2 H 1 . . . . . . . . . . . . . . . . . . -0.23 0.01 . . . . . . . . . . . . . . . . . . . . 19704 3 104 . 1 1 6 6 GLN NE2 N 15 . 1 1 6 6 GLN HE2 H 1 . . . . . . . . . . . . . . . . . . -0.30 0.01 . . . . . . . . . . . . . . . . . . . . 19704 3 105 . 1 1 7 7 GLN NE2 N 15 . 1 1 7 7 GLN HE2 H 1 . . . . . . . . . . . . . . . . . . -0.10 0.01 . . . . . . . . . . . . . . . . . . . . 19704 3 106 . 1 1 10 10 GLN NE2 N 15 . 1 1 10 10 GLN HE2 H 1 . . . . . . . . . . . . . . . . . . -0.20 0.01 . . . . . . . . . . . . . . . . . . . . 19704 3 107 . 1 1 22 22 ASN ND2 N 15 . 1 1 22 22 ASN HD2 H 1 . . . . . . . . . . . . . . . . . . -0.24 0.01 . . . . . . . . . . . . . . . . . . . . 19704 3 108 . 1 1 50 50 ASN ND2 N 15 . 1 1 50 50 ASN HD2 H 1 . . . . . . . . . . . . . . . . . . -0.02 0.01 . . . . . . . . . . . . . . . . . . . . 19704 3 109 . 1 1 52 52 ASN ND2 N 15 . 1 1 52 52 ASN HD2 H 1 . . . . . . . . . . . . . . . . . . -0.25 0.01 . . . . . . . . . . . . . . . . . . . . 19704 3 110 . 1 1 60 60 ASN ND2 N 15 . 1 1 60 60 ASN HD2 H 1 . . . . . . . . . . . . . . . . . . -0.34 0.01 . . . . . . . . . . . . . . . . . . . . 19704 3 111 . 1 1 61 61 ASN ND2 N 15 . 1 1 61 61 ASN HD2 H 1 . . . . . . . . . . . . . . . . . . -0.22 0.01 . . . . . . . . . . . . . . . . . . . . 19704 3 stop_ save_ save_Theoretical_800_dipole-dipole_cross-correlation_contribution_to_heteronucl_R1_2 _Theoretical_cross_correlation_DD_list.Sf_category theoretical_dipole_dipole_cross_correlations _Theoretical_cross_correlation_DD_list.Sf_framecode Theoretical_800_dipole-dipole_cross-correlation_contribution_to_heteronucl_R1_2 _Theoretical_cross_correlation_DD_list.Entry_ID 19704 _Theoretical_cross_correlation_DD_list.ID 4 _Theoretical_cross_correlation_DD_list.Sample_condition_list_ID 1 _Theoretical_cross_correlation_DD_list.Sample_condition_list_label $sample_conditions_1 _Theoretical_cross_correlation_DD_list.Spectrometer_frequency_1H 800153761 _Theoretical_cross_correlation_DD_list.Val_units s-1 _Theoretical_cross_correlation_DD_list.Details 'calculated from ten 200 ps long MD trajectories using the CHARMM36 force field' _Theoretical_cross_correlation_DD_list.Text_data_format . _Theoretical_cross_correlation_DD_list.Text_data . loop_ _Theoretical_cross_correlation_DD.ID _Theoretical_cross_correlation_DD.Dipole_1_assembly_atom_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_entity_assembly_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_entity_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_comp_index_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_seq_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_comp_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_atom_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_atom_type_1 _Theoretical_cross_correlation_DD.Dipole_1_atom_isotope_number_1 _Theoretical_cross_correlation_DD.Dipole_1_assembly_atom_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_entity_assembly_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_entity_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_comp_index_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_seq_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_comp_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_atom_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_atom_type_2 _Theoretical_cross_correlation_DD.Dipole_1_atom_isotope_number_2 _Theoretical_cross_correlation_DD.Dipole_2_assembly_atom_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_entity_assembly_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_entity_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_comp_index_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_seq_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_comp_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_atom_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_atom_type_1 _Theoretical_cross_correlation_DD.Dipole_2_atom_isotope_number_1 _Theoretical_cross_correlation_DD.Dipole_2_assembly_atom_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_entity_assembly_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_entity_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_chem_comp_index_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_seq_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_comp_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_atom_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_atom_type_2 _Theoretical_cross_correlation_DD.Dipole_2_atom_isotope_number_2 _Theoretical_cross_correlation_DD.Val _Theoretical_cross_correlation_DD.Val_err _Theoretical_cross_correlation_DD.Dipole_1_Resonance_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_Resonance_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_Resonance_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_Resonance_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_auth_entity_assembly_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_auth_seq_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_auth_comp_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_auth_atom_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_auth_entity_assembly_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_auth_seq_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_auth_comp_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_auth_atom_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_auth_entity_assembly_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_auth_seq_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_auth_comp_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_auth_atom_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_auth_entity_assembly_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_auth_seq_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_auth_comp_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_auth_atom_ID_2 _Theoretical_cross_correlation_DD.Entry_ID _Theoretical_cross_correlation_DD.Theoretical_cross_correlation_DD_list_ID 1 . 1 1 19 19 GLY CA C 13 . 1 1 19 19 GLY HA H 1 . . . . . . . . . . . . . . . . . . -0.40 0.02 . . . . . . . . . . . . . . . . . . . . 19704 4 2 . 1 1 33 33 GLY CA C 13 . 1 1 33 33 GLY HA H 1 . . . . . . . . . . . . . . . . . . -0.35 0.01 . . . . . . . . . . . . . . . . . . . . 19704 4 3 . 1 1 39 39 GLY CA C 13 . 1 1 39 39 GLY HA H 1 . . . . . . . . . . . . . . . . . . -0.45 0.02 . . . . . . . . . . . . . . . . . . . . 19704 4 4 . 1 1 41 41 GLY CA C 13 . 1 1 41 41 GLY HA H 1 . . . . . . . . . . . . . . . . . . -0.45 0.02 . . . . . . . . . . . . . . . . . . . . 19704 4 5 . 1 1 48 48 GLY CA C 13 . 1 1 48 48 GLY HA H 1 . . . . . . . . . . . . . . . . . . -0.39 0.01 . . . . . . . . . . . . . . . . . . . . 19704 4 6 . 1 1 1 1 LEU CB C 13 . 1 1 1 1 LEU HB H 1 . . . . . . . . . . . . . . . . . . -1.72 0.07 . . . . . . . . . . . . . . . . . . . . 19704 4 7 . 1 1 2 2 GLU CB C 13 . 1 1 2 2 GLU HB H 1 . . . . . . . . . . . . . . . . . . -1.13 0.06 . . . . . . . . . . . . . . . . . . . . 19704 4 8 . 1 1 3 3 CYS CB C 13 . 1 1 3 3 CYS HB H 1 . . . . . . . . . . . . . . . . . . -0.98 0.04 . . . . . . . . . . . . . . . . . . . . 19704 4 9 . 1 1 4 4 HIS CB C 13 . 1 1 4 4 HIS HB H 1 . . . . . . . . . . . . . . . . . . -0.93 0.04 . . . . . . . . . . . . . . . . . . . . 19704 4 10 . 1 1 5 5 ASN CB C 13 . 1 1 5 5 ASN HB H 1 . . . . . . . . . . . . . . . . . . -0.84 0.05 . . . . . . . . . . . . . . . . . . . . 19704 4 11 . 1 1 6 6 GLN CB C 13 . 1 1 6 6 GLN HB H 1 . . . . . . . . . . . . . . . . . . -1.00 0.04 . . . . . . . . . . . . . . . . . . . . 19704 4 12 . 1 1 7 7 GLN CB C 13 . 1 1 7 7 GLN HB H 1 . . . . . . . . . . . . . . . . . . -1.11 0.04 . . . . . . . . . . . . . . . . . . . . 19704 4 13 . 1 1 8 8 SER CB C 13 . 1 1 8 8 SER HB H 1 . . . . . . . . . . . . . . . . . . -1.00 0.06 . . . . . . . . . . . . . . . . . . . . 19704 4 14 . 1 1 9 9 SER CB C 13 . 1 1 9 9 SER HB H 1 . . . . . . . . . . . . . . . . . . -0.92 0.04 . . . . . . . . . . . . . . . . . . . . 19704 4 15 . 1 1 10 10 GLN CB C 13 . 1 1 10 10 GLN HB H 1 . . . . . . . . . . . . . . . . . . -0.97 0.04 . . . . . . . . . . . . . . . . . . . . 19704 4 16 . 1 1 11 11 PRO CB C 13 . 1 1 11 11 PRO HB H 1 . . . . . . . . . . . . . . . . . . -0.44 0.02 . . . . . . . . . . . . . . . . . . . . 19704 4 17 . 1 1 12 12 PRO CB C 13 . 1 1 12 12 PRO HB H 1 . . . . . . . . . . . . . . . . . . -0.25 0.08 . . . . . . . . . . . . . . . . . . . . 19704 4 18 . 1 1 15 15 LYS CB C 13 . 1 1 15 15 LYS HB H 1 . . . . . . . . . . . . . . . . . . -1.28 0.06 . . . . . . . . . . . . . . . . . . . . 19704 4 19 . 1 1 18 18 SER CB C 13 . 1 1 18 18 SER HB H 1 . . . . . . . . . . . . . . . . . . -1.28 0.05 . . . . . . . . . . . . . . . . . . . . 19704 4 20 . 1 1 20 20 GLU CB C 13 . 1 1 20 20 GLU HB H 1 . . . . . . . . . . . . . . . . . . -1.00 0.04 . . . . . . . . . . . . . . . . . . . . 19704 4 21 . 1 1 22 22 ASN CB C 13 . 1 1 22 22 ASN HB H 1 . . . . . . . . . . . . . . . . . . -0.69 0.03 . . . . . . . . . . . . . . . . . . . . 19704 4 22 . 1 1 23 23 CYS CB C 13 . 1 1 23 23 CYS HB H 1 . . . . . . . . . . . . . . . . . . -0.95 0.04 . . . . . . . . . . . . . . . . . . . . 19704 4 23 . 1 1 24 24 TYR CB C 13 . 1 1 24 24 TYR HB H 1 . . . . . . . . . . . . . . . . . . -0.51 0.02 . . . . . . . . . . . . . . . . . . . . 19704 4 24 . 1 1 25 25 LYS CB C 13 . 1 1 25 25 LYS HB H 1 . . . . . . . . . . . . . . . . . . -1.16 0.05 . . . . . . . . . . . . . . . . . . . . 19704 4 25 . 1 1 26 26 LYS CB C 13 . 1 1 26 26 LYS HB H 1 . . . . . . . . . . . . . . . . . . -0.56 0.04 . . . . . . . . . . . . . . . . . . . . 19704 4 26 . 1 1 27 27 TRP CB C 13 . 1 1 27 27 TRP HB H 1 . . . . . . . . . . . . . . . . . . -0.94 0.04 . . . . . . . . . . . . . . . . . . . . 19704 4 27 . 1 1 28 28 TRP CB C 13 . 1 1 28 28 TRP HB H 1 . . . . . . . . . . . . . . . . . . -0.93 0.03 . . . . . . . . . . . . . . . . . . . . 19704 4 28 . 1 1 29 29 SER CB C 13 . 1 1 29 29 SER HB H 1 . . . . . . . . . . . . . . . . . . -1.25 0.05 . . . . . . . . . . . . . . . . . . . . 19704 4 29 . 1 1 30 30 ASP CB C 13 . 1 1 30 30 ASP HB H 1 . . . . . . . . . . . . . . . . . . -0.61 0.02 . . . . . . . . . . . . . . . . . . . . 19704 4 30 . 1 1 31 31 HIS CB C 13 . 1 1 31 31 HIS HB H 1 . . . . . . . . . . . . . . . . . . -0.88 0.04 . . . . . . . . . . . . . . . . . . . . 19704 4 31 . 1 1 32 32 ARG CB C 13 . 1 1 32 32 ARG HB H 1 . . . . . . . . . . . . . . . . . . -0.98 0.04 . . . . . . . . . . . . . . . . . . . . 19704 4 32 . 1 1 37 37 GLU CB C 13 . 1 1 37 37 GLU HB H 1 . . . . . . . . . . . . . . . . . . -1.21 0.05 . . . . . . . . . . . . . . . . . . . . 19704 4 33 . 1 1 38 38 ARG CB C 13 . 1 1 38 38 ARG HB H 1 . . . . . . . . . . . . . . . . . . -0.99 0.04 . . . . . . . . . . . . . . . . . . . . 19704 4 34 . 1 1 40 40 CYS CB C 13 . 1 1 40 40 CYS HB H 1 . . . . . . . . . . . . . . . . . . -1.09 0.12 . . . . . . . . . . . . . . . . . . . . 19704 4 35 . 1 1 42 42 CYS CB C 13 . 1 1 42 42 CYS HB H 1 . . . . . . . . . . . . . . . . . . -0.98 0.04 . . . . . . . . . . . . . . . . . . . . 19704 4 36 . 1 1 43 43 PRO CB C 13 . 1 1 43 43 PRO HB H 1 . . . . . . . . . . . . . . . . . . -0.55 0.05 . . . . . . . . . . . . . . . . . . . . 19704 4 37 . 1 1 44 44 LYS CB C 13 . 1 1 44 44 LYS HB H 1 . . . . . . . . . . . . . . . . . . -1.07 0.04 . . . . . . . . . . . . . . . . . . . . 19704 4 38 . 1 1 46 46 LYS CB C 13 . 1 1 46 46 LYS HB H 1 . . . . . . . . . . . . . . . . . . -1.31 0.05 . . . . . . . . . . . . . . . . . . . . 19704 4 39 . 1 1 47 47 PRO CB C 13 . 1 1 47 47 PRO HB H 1 . . . . . . . . . . . . . . . . . . -0.40 0.02 . . . . . . . . . . . . . . . . . . . . 19704 4 40 . 1 1 50 50 ASN CB C 13 . 1 1 50 50 ASN HB H 1 . . . . . . . . . . . . . . . . . . -0.71 0.03 . . . . . . . . . . . . . . . . . . . . 19704 4 41 . 1 1 51 51 LEU CB C 13 . 1 1 51 51 LEU HB H 1 . . . . . . . . . . . . . . . . . . -0.87 0.03 . . . . . . . . . . . . . . . . . . . . 19704 4 42 . 1 1 52 52 ASN CB C 13 . 1 1 52 52 ASN HB H 1 . . . . . . . . . . . . . . . . . . -1.03 0.08 . . . . . . . . . . . . . . . . . . . . 19704 4 43 . 1 1 53 53 CYS CB C 13 . 1 1 53 53 CYS HB H 1 . . . . . . . . . . . . . . . . . . -0.95 0.04 . . . . . . . . . . . . . . . . . . . . 19704 4 44 . 1 1 54 54 CYS CB C 13 . 1 1 54 54 CYS HB H 1 . . . . . . . . . . . . . . . . . . -0.98 0.04 . . . . . . . . . . . . . . . . . . . . 19704 4 45 . 1 1 55 55 ARG CB C 13 . 1 1 55 55 ARG HB H 1 . . . . . . . . . . . . . . . . . . -1.19 0.05 . . . . . . . . . . . . . . . . . . . . 19704 4 46 . 1 1 57 57 ASP CB C 13 . 1 1 57 57 ASP HB H 1 . . . . . . . . . . . . . . . . . . -0.71 0.03 . . . . . . . . . . . . . . . . . . . . 19704 4 47 . 1 1 58 58 ARG CB C 13 . 1 1 58 58 ARG HB H 1 . . . . . . . . . . . . . . . . . . -0.98 0.04 . . . . . . . . . . . . . . . . . . . . 19704 4 48 . 1 1 59 59 CYS CB C 13 . 1 1 59 59 CYS HB H 1 . . . . . . . . . . . . . . . . . . -0.98 0.04 . . . . . . . . . . . . . . . . . . . . 19704 4 49 . 1 1 60 60 ASN CB C 13 . 1 1 60 60 ASN HB H 1 . . . . . . . . . . . . . . . . . . -0.69 0.03 . . . . . . . . . . . . . . . . . . . . 19704 4 50 . 1 1 61 61 ASN CB C 13 . 1 1 61 61 ASN HB H 1 . . . . . . . . . . . . . . . . . . -0.91 0.04 . . . . . . . . . . . . . . . . . . . . 19704 4 51 . 1 1 2 2 GLU CG C 13 . 1 1 2 2 GLU HG H 1 . . . . . . . . . . . . . . . . . . -0.69 0.04 . . . . . . . . . . . . . . . . . . . . 19704 4 52 . 1 1 6 6 GLN CG C 13 . 1 1 6 6 GLN HG H 1 . . . . . . . . . . . . . . . . . . -0.70 0.03 . . . . . . . . . . . . . . . . . . . . 19704 4 53 . 1 1 10 10 GLN CG C 13 . 1 1 10 10 GLN HG H 1 . . . . . . . . . . . . . . . . . . -0.85 0.03 . . . . . . . . . . . . . . . . . . . . 19704 4 54 . 1 1 11 11 PRO CG C 13 . 1 1 11 11 PRO HG H 1 . . . . . . . . . . . . . . . . . . -0.40 0.03 . . . . . . . . . . . . . . . . . . . . 19704 4 55 . 1 1 12 12 PRO CG C 13 . 1 1 12 12 PRO HG H 1 . . . . . . . . . . . . . . . . . . -0.19 0.01 . . . . . . . . . . . . . . . . . . . . 19704 4 56 . 1 1 15 15 LYS CG C 13 . 1 1 15 15 LYS HG H 1 . . . . . . . . . . . . . . . . . . -0.91 0.04 . . . . . . . . . . . . . . . . . . . . 19704 4 57 . 1 1 20 20 GLU CG C 13 . 1 1 20 20 GLU HG H 1 . . . . . . . . . . . . . . . . . . -0.70 0.04 . . . . . . . . . . . . . . . . . . . . 19704 4 58 . 1 1 25 25 LYS CG C 13 . 1 1 25 25 LYS HG H 1 . . . . . . . . . . . . . . . . . . -1.10 0.05 . . . . . . . . . . . . . . . . . . . . 19704 4 59 . 1 1 26 26 LYS CG C 13 . 1 1 26 26 LYS HG H 1 . . . . . . . . . . . . . . . . . . -0.51 0.04 . . . . . . . . . . . . . . . . . . . . 19704 4 60 . 1 1 32 32 ARG CG C 13 . 1 1 32 32 ARG HG H 1 . . . . . . . . . . . . . . . . . . -0.96 0.05 . . . . . . . . . . . . . . . . . . . . 19704 4 61 . 1 1 37 37 GLU CG C 13 . 1 1 37 37 GLU HG H 1 . . . . . . . . . . . . . . . . . . -0.84 0.07 . . . . . . . . . . . . . . . . . . . . 19704 4 62 . 1 1 38 38 ARG CG C 13 . 1 1 38 38 ARG HG H 1 . . . . . . . . . . . . . . . . . . -0.21 0.01 . . . . . . . . . . . . . . . . . . . . 19704 4 63 . 1 1 43 43 PRO CG C 13 . 1 1 43 43 PRO HG H 1 . . . . . . . . . . . . . . . . . . -0.74 0.03 . . . . . . . . . . . . . . . . . . . . 19704 4 64 . 1 1 44 44 LYS CG C 13 . 1 1 44 44 LYS HG H 1 . . . . . . . . . . . . . . . . . . -1.09 0.05 . . . . . . . . . . . . . . . . . . . . 19704 4 65 . 1 1 47 47 PRO CG C 13 . 1 1 47 47 PRO HG H 1 . . . . . . . . . . . . . . . . . . -0.48 0.04 . . . . . . . . . . . . . . . . . . . . 19704 4 66 . 1 1 55 55 ARG CG C 13 . 1 1 55 55 ARG HG H 1 . . . . . . . . . . . . . . . . . . -1.05 0.04 . . . . . . . . . . . . . . . . . . . . 19704 4 67 . 1 1 58 58 ARG CG C 13 . 1 1 58 58 ARG HG H 1 . . . . . . . . . . . . . . . . . . -0.29 0.02 . . . . . . . . . . . . . . . . . . . . 19704 4 68 . 1 1 35 35 ILE CG1 C 13 . 1 1 35 35 ILE HG1 H 1 . . . . . . . . . . . . . . . . . . -1.01 0.05 . . . . . . . . . . . . . . . . . . . . 19704 4 69 . 1 1 36 36 ILE CG1 C 13 . 1 1 36 36 ILE HG1 H 1 . . . . . . . . . . . . . . . . . . -0.77 0.04 . . . . . . . . . . . . . . . . . . . . 19704 4 70 . 1 1 11 11 PRO CD C 13 . 1 1 11 11 PRO HD H 1 . . . . . . . . . . . . . . . . . . -0.70 0.03 . . . . . . . . . . . . . . . . . . . . 19704 4 71 . 1 1 12 12 PRO CD C 13 . 1 1 12 12 PRO HD H 1 . . . . . . . . . . . . . . . . . . -0.72 0.03 . . . . . . . . . . . . . . . . . . . . 19704 4 72 . 1 1 15 15 LYS CD C 13 . 1 1 15 15 LYS HD H 1 . . . . . . . . . . . . . . . . . . -0.55 0.02 . . . . . . . . . . . . . . . . . . . . 19704 4 73 . 1 1 25 25 LYS CD C 13 . 1 1 25 25 LYS HD H 1 . . . . . . . . . . . . . . . . . . -0.53 0.03 . . . . . . . . . . . . . . . . . . . . 19704 4 74 . 1 1 26 26 LYS CD C 13 . 1 1 26 26 LYS HD H 1 . . . . . . . . . . . . . . . . . . -0.32 0.02 . . . . . . . . . . . . . . . . . . . . 19704 4 75 . 1 1 32 32 ARG CD C 13 . 1 1 32 32 ARG HD H 1 . . . . . . . . . . . . . . . . . . -0.43 0.04 . . . . . . . . . . . . . . . . . . . . 19704 4 76 . 1 1 38 38 ARG CD C 13 . 1 1 38 38 ARG HD H 1 . . . . . . . . . . . . . . . . . . -0.68 0.03 . . . . . . . . . . . . . . . . . . . . 19704 4 77 . 1 1 43 43 PRO CD C 13 . 1 1 43 43 PRO HD H 1 . . . . . . . . . . . . . . . . . . -0.74 0.03 . . . . . . . . . . . . . . . . . . . . 19704 4 78 . 1 1 44 44 LYS CD C 13 . 1 1 44 44 LYS HD H 1 . . . . . . . . . . . . . . . . . . -0.47 0.02 . . . . . . . . . . . . . . . . . . . . 19704 4 79 . 1 1 46 46 LYS CD C 13 . 1 1 46 46 LYS HD H 1 . . . . . . . . . . . . . . . . . . -0.39 0.02 . . . . . . . . . . . . . . . . . . . . 19704 4 80 . 1 1 47 47 PRO CD C 13 . 1 1 47 47 PRO HD H 1 . . . . . . . . . . . . . . . . . . -0.69 0.03 . . . . . . . . . . . . . . . . . . . . 19704 4 81 . 1 1 55 55 ARG CD C 13 . 1 1 55 55 ARG HD H 1 . . . . . . . . . . . . . . . . . . -0.60 0.03 . . . . . . . . . . . . . . . . . . . . 19704 4 82 . 1 1 58 58 ARG CD C 13 . 1 1 58 58 ARG HD H 1 . . . . . . . . . . . . . . . . . . -0.46 0.05 . . . . . . . . . . . . . . . . . . . . 19704 4 83 . 1 1 15 15 LYS CE C 13 . 1 1 15 15 LYS HE H 1 . . . . . . . . . . . . . . . . . . -0.16 0.01 . . . . . . . . . . . . . . . . . . . . 19704 4 84 . 1 1 25 25 LYS CE C 13 . 1 1 25 25 LYS HE H 1 . . . . . . . . . . . . . . . . . . -0.29 0.02 . . . . . . . . . . . . . . . . . . . . 19704 4 85 . 1 1 26 26 LYS CE C 13 . 1 1 26 26 LYS HE H 1 . . . . . . . . . . . . . . . . . . -0.03 0.01 . . . . . . . . . . . . . . . . . . . . 19704 4 86 . 1 1 46 46 LYS CE C 13 . 1 1 46 46 LYS HE H 1 . . . . . . . . . . . . . . . . . . -0.14 0.01 . . . . . . . . . . . . . . . . . . . . 19704 4 87 . 1 1 1 1 LEU CD1 C 13 . 1 1 1 1 LEU HD1 H 1 . . . . . . . . . . . . . . . . . . 0.18 0.01 . . . . . . . . . . . . . . . . . . . . 19704 4 88 . 1 1 13 13 THR CG2 C 13 . 1 1 13 13 THR HG2 H 1 . . . . . . . . . . . . . . . . . . -0.12 0.01 . . . . . . . . . . . . . . . . . . . . 19704 4 89 . 1 1 14 14 THR CG2 C 13 . 1 1 14 14 THR HG2 H 1 . . . . . . . . . . . . . . . . . . -0.01 0.01 . . . . . . . . . . . . . . . . . . . . 19704 4 90 . 1 1 16 16 THR CG2 C 13 . 1 1 16 16 THR HG2 H 1 . . . . . . . . . . . . . . . . . . -0.03 0.01 . . . . . . . . . . . . . . . . . . . . 19704 4 91 . 1 1 21 21 THR CG2 C 13 . 1 1 21 21 THR HG2 H 1 . . . . . . . . . . . . . . . . . . 0.01 0.01 . . . . . . . . . . . . . . . . . . . . 19704 4 92 . 1 1 34 34 THR CG2 C 13 . 1 1 34 34 THR HG2 H 1 . . . . . . . . . . . . . . . . . . -0.13 0.01 . . . . . . . . . . . . . . . . . . . . 19704 4 93 . 1 1 35 35 ILE CG2 C 13 . 1 1 35 35 ILE HG2 H 1 . . . . . . . . . . . . . . . . . . -0.39 0.02 . . . . . . . . . . . . . . . . . . . . 19704 4 94 . 1 1 35 35 ILE CD1 C 13 . 1 1 35 35 ILE HD1 H 1 . . . . . . . . . . . . . . . . . . 0.21 0.01 . . . . . . . . . . . . . . . . . . . . 19704 4 95 . 1 1 36 36 ILE CG2 C 13 . 1 1 36 36 ILE HG2 H 1 . . . . . . . . . . . . . . . . . . -0.09 0.01 . . . . . . . . . . . . . . . . . . . . 19704 4 96 . 1 1 36 36 ILE CD1 C 13 . 1 1 36 36 ILE HD1 H 1 . . . . . . . . . . . . . . . . . . 0.05 0.01 . . . . . . . . . . . . . . . . . . . . 19704 4 97 . 1 1 45 45 VAL CG1 C 13 . 1 1 45 45 VAL HG1 H 1 . . . . . . . . . . . . . . . . . . -0.01 0.01 . . . . . . . . . . . . . . . . . . . . 19704 4 98 . 1 1 45 45 VAL CG2 C 13 . 1 1 45 45 VAL HG2 H 1 . . . . . . . . . . . . . . . . . . 0.19 0.01 . . . . . . . . . . . . . . . . . . . . 19704 4 99 . 1 1 49 49 VAL CG1 C 13 . 1 1 49 49 VAL HG1 H 1 . . . . . . . . . . . . . . . . . . 0.14 0.01 . . . . . . . . . . . . . . . . . . . . 19704 4 100 . 1 1 49 49 VAL CG2 C 13 . 1 1 49 49 VAL HG2 H 1 . . . . . . . . . . . . . . . . . . 0.16 0.01 . . . . . . . . . . . . . . . . . . . . 19704 4 101 . 1 1 51 51 LEU CD1 C 13 . 1 1 51 51 LEU HD1 H 1 . . . . . . . . . . . . . . . . . . 0.18 0.01 . . . . . . . . . . . . . . . . . . . . 19704 4 102 . 1 1 56 56 THR CG2 C 13 . 1 1 56 56 THR HG2 H 1 . . . . . . . . . . . . . . . . . . -0.10 0.01 . . . . . . . . . . . . . . . . . . . . 19704 4 103 . 1 1 5 5 ASN ND2 N 15 . 1 1 5 5 ASN HD2 H 1 . . . . . . . . . . . . . . . . . . -0.26 0.01 . . . . . . . . . . . . . . . . . . . . 19704 4 104 . 1 1 6 6 GLN NE2 N 15 . 1 1 6 6 GLN HE2 H 1 . . . . . . . . . . . . . . . . . . -0.31 0.01 . . . . . . . . . . . . . . . . . . . . 19704 4 105 . 1 1 7 7 GLN NE2 N 15 . 1 1 7 7 GLN HE2 H 1 . . . . . . . . . . . . . . . . . . -0.04 0.01 . . . . . . . . . . . . . . . . . . . . 19704 4 106 . 1 1 10 10 GLN NE2 N 15 . 1 1 10 10 GLN HE2 H 1 . . . . . . . . . . . . . . . . . . -0.09 0.01 . . . . . . . . . . . . . . . . . . . . 19704 4 107 . 1 1 22 22 ASN ND2 N 15 . 1 1 22 22 ASN HD2 H 1 . . . . . . . . . . . . . . . . . . -0.22 0.01 . . . . . . . . . . . . . . . . . . . . 19704 4 108 . 1 1 50 50 ASN ND2 N 15 . 1 1 50 50 ASN HD2 H 1 . . . . . . . . . . . . . . . . . . -0.03 0.01 . . . . . . . . . . . . . . . . . . . . 19704 4 109 . 1 1 52 52 ASN ND2 N 15 . 1 1 52 52 ASN HD2 H 1 . . . . . . . . . . . . . . . . . . -0.30 0.01 . . . . . . . . . . . . . . . . . . . . 19704 4 110 . 1 1 60 60 ASN ND2 N 15 . 1 1 60 60 ASN HD2 H 1 . . . . . . . . . . . . . . . . . . -0.34 0.01 . . . . . . . . . . . . . . . . . . . . 19704 4 111 . 1 1 61 61 ASN ND2 N 15 . 1 1 61 61 ASN HD2 H 1 . . . . . . . . . . . . . . . . . . -0.24 0.01 . . . . . . . . . . . . . . . . . . . . 19704 4 stop_ save_ save_Theoretical_800_dipole-dipole_cross-correlation_contribution_to_heteronucl_R2 _Theoretical_cross_correlation_DD_list.Sf_category theoretical_dipole_dipole_cross_correlations _Theoretical_cross_correlation_DD_list.Sf_framecode Theoretical_800_dipole-dipole_cross-correlation_contribution_to_heteronucl_R2 _Theoretical_cross_correlation_DD_list.Entry_ID 19704 _Theoretical_cross_correlation_DD_list.ID 5 _Theoretical_cross_correlation_DD_list.Sample_condition_list_ID 1 _Theoretical_cross_correlation_DD_list.Sample_condition_list_label $sample_conditions_1 _Theoretical_cross_correlation_DD_list.Spectrometer_frequency_1H 800153761 _Theoretical_cross_correlation_DD_list.Val_units s-1 _Theoretical_cross_correlation_DD_list.Details 'calculated from ten 200 ps long MD trajectories using the AMBER ff99SBnmr1ILDN force field' _Theoretical_cross_correlation_DD_list.Text_data_format . _Theoretical_cross_correlation_DD_list.Text_data . loop_ _Theoretical_cross_correlation_DD.ID _Theoretical_cross_correlation_DD.Dipole_1_assembly_atom_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_entity_assembly_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_entity_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_comp_index_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_seq_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_comp_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_atom_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_atom_type_1 _Theoretical_cross_correlation_DD.Dipole_1_atom_isotope_number_1 _Theoretical_cross_correlation_DD.Dipole_1_assembly_atom_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_entity_assembly_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_entity_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_comp_index_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_seq_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_comp_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_atom_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_atom_type_2 _Theoretical_cross_correlation_DD.Dipole_1_atom_isotope_number_2 _Theoretical_cross_correlation_DD.Dipole_2_assembly_atom_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_entity_assembly_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_entity_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_comp_index_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_seq_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_comp_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_atom_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_atom_type_1 _Theoretical_cross_correlation_DD.Dipole_2_atom_isotope_number_1 _Theoretical_cross_correlation_DD.Dipole_2_assembly_atom_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_entity_assembly_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_entity_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_chem_comp_index_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_seq_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_comp_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_atom_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_atom_type_2 _Theoretical_cross_correlation_DD.Dipole_2_atom_isotope_number_2 _Theoretical_cross_correlation_DD.Val _Theoretical_cross_correlation_DD.Val_err _Theoretical_cross_correlation_DD.Dipole_1_Resonance_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_Resonance_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_Resonance_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_Resonance_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_auth_entity_assembly_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_auth_seq_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_auth_comp_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_auth_atom_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_auth_entity_assembly_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_auth_seq_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_auth_comp_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_auth_atom_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_auth_entity_assembly_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_auth_seq_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_auth_comp_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_auth_atom_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_auth_entity_assembly_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_auth_seq_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_auth_comp_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_auth_atom_ID_2 _Theoretical_cross_correlation_DD.Entry_ID _Theoretical_cross_correlation_DD.Theoretical_cross_correlation_DD_list_ID 1 . 1 1 1 1 LEU CD1 C 13 . 1 1 1 1 LEU HD1 H 1 . . . . . . . . . . . . . . . . . . 1.86 0.05 . . . . . . . . . . . . . . . . . . . . 19704 5 2 . 1 1 13 13 THR CG2 C 13 . 1 1 13 13 THR HG2 H 1 . . . . . . . . . . . . . . . . . . 1.94 0.11 . . . . . . . . . . . . . . . . . . . . 19704 5 3 . 1 1 14 14 THR CG2 C 13 . 1 1 14 14 THR HG2 H 1 . . . . . . . . . . . . . . . . . . 1.96 0.13 . . . . . . . . . . . . . . . . . . . . 19704 5 4 . 1 1 16 16 THR CG2 C 13 . 1 1 16 16 THR HG2 H 1 . . . . . . . . . . . . . . . . . . 1.04 0.12 . . . . . . . . . . . . . . . . . . . . 19704 5 5 . 1 1 21 21 THR CG2 C 13 . 1 1 21 21 THR HG2 H 1 . . . . . . . . . . . . . . . . . . 1.62 0.13 . . . . . . . . . . . . . . . . . . . . 19704 5 6 . 1 1 34 34 THR CG2 C 13 . 1 1 34 34 THR HG2 H 1 . . . . . . . . . . . . . . . . . . 1.70 0.12 . . . . . . . . . . . . . . . . . . . . 19704 5 7 . 1 1 35 35 ILE CG2 C 13 . 1 1 35 35 ILE HG2 H 1 . . . . . . . . . . . . . . . . . . 1.82 0.27 . . . . . . . . . . . . . . . . . . . . 19704 5 8 . 1 1 35 35 ILE CD1 C 13 . 1 1 35 35 ILE HD1 H 1 . . . . . . . . . . . . . . . . . . 1.35 0.11 . . . . . . . . . . . . . . . . . . . . 19704 5 9 . 1 1 36 36 ILE CG2 C 13 . 1 1 36 36 ILE HG2 H 1 . . . . . . . . . . . . . . . . . . 2.27 0.07 . . . . . . . . . . . . . . . . . . . . 19704 5 10 . 1 1 36 36 ILE CD1 C 13 . 1 1 36 36 ILE HD1 H 1 . . . . . . . . . . . . . . . . . . 0.89 0.07 . . . . . . . . . . . . . . . . . . . . 19704 5 11 . 1 1 45 45 VAL CG1 C 13 . 1 1 45 45 VAL HG1 H 1 . . . . . . . . . . . . . . . . . . 1.48 0.04 . . . . . . . . . . . . . . . . . . . . 19704 5 12 . 1 1 45 45 VAL CG2 C 13 . 1 1 45 45 VAL HG2 H 1 . . . . . . . . . . . . . . . . . . 1.52 0.09 . . . . . . . . . . . . . . . . . . . . 19704 5 13 . 1 1 49 49 VAL CG1 C 13 . 1 1 49 49 VAL HG1 H 1 . . . . . . . . . . . . . . . . . . 1.89 0.09 . . . . . . . . . . . . . . . . . . . . 19704 5 14 . 1 1 49 49 VAL CG2 C 13 . 1 1 49 49 VAL HG2 H 1 . . . . . . . . . . . . . . . . . . 1.70 0.03 . . . . . . . . . . . . . . . . . . . . 19704 5 15 . 1 1 51 51 LEU CD1 C 13 . 1 1 51 51 LEU HD1 H 1 . . . . . . . . . . . . . . . . . . 2.21 0.09 . . . . . . . . . . . . . . . . . . . . 19704 5 16 . 1 1 56 56 THR CG2 C 13 . 1 1 56 56 THR HG2 H 1 . . . . . . . . . . . . . . . . . . 1.68 0.09 . . . . . . . . . . . . . . . . . . . . 19704 5 stop_ save_ save_Theoretical_800_dipole-dipole_cross-correlation_contribution_to_heteronucl_R2_2 _Theoretical_cross_correlation_DD_list.Sf_category theoretical_dipole_dipole_cross_correlations _Theoretical_cross_correlation_DD_list.Sf_framecode Theoretical_800_dipole-dipole_cross-correlation_contribution_to_heteronucl_R2_2 _Theoretical_cross_correlation_DD_list.Entry_ID 19704 _Theoretical_cross_correlation_DD_list.ID 6 _Theoretical_cross_correlation_DD_list.Sample_condition_list_ID 1 _Theoretical_cross_correlation_DD_list.Sample_condition_list_label $sample_conditions_1 _Theoretical_cross_correlation_DD_list.Spectrometer_frequency_1H 800153761 _Theoretical_cross_correlation_DD_list.Val_units s-1 _Theoretical_cross_correlation_DD_list.Details 'calculated from ten 200 ps long MD trajectories using the CHARMM36 force field' _Theoretical_cross_correlation_DD_list.Text_data_format . _Theoretical_cross_correlation_DD_list.Text_data . loop_ _Theoretical_cross_correlation_DD.ID _Theoretical_cross_correlation_DD.Dipole_1_assembly_atom_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_entity_assembly_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_entity_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_comp_index_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_seq_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_comp_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_atom_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_atom_type_1 _Theoretical_cross_correlation_DD.Dipole_1_atom_isotope_number_1 _Theoretical_cross_correlation_DD.Dipole_1_assembly_atom_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_entity_assembly_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_entity_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_comp_index_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_seq_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_comp_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_atom_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_atom_type_2 _Theoretical_cross_correlation_DD.Dipole_1_atom_isotope_number_2 _Theoretical_cross_correlation_DD.Dipole_2_assembly_atom_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_entity_assembly_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_entity_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_comp_index_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_seq_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_comp_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_atom_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_atom_type_1 _Theoretical_cross_correlation_DD.Dipole_2_atom_isotope_number_1 _Theoretical_cross_correlation_DD.Dipole_2_assembly_atom_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_entity_assembly_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_entity_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_chem_comp_index_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_seq_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_comp_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_atom_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_atom_type_2 _Theoretical_cross_correlation_DD.Dipole_2_atom_isotope_number_2 _Theoretical_cross_correlation_DD.Val _Theoretical_cross_correlation_DD.Val_err _Theoretical_cross_correlation_DD.Dipole_1_Resonance_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_Resonance_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_Resonance_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_Resonance_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_auth_entity_assembly_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_auth_seq_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_auth_comp_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_auth_atom_ID_1 _Theoretical_cross_correlation_DD.Dipole_1_auth_entity_assembly_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_auth_seq_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_auth_comp_ID_2 _Theoretical_cross_correlation_DD.Dipole_1_auth_atom_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_auth_entity_assembly_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_auth_seq_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_auth_comp_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_auth_atom_ID_1 _Theoretical_cross_correlation_DD.Dipole_2_auth_entity_assembly_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_auth_seq_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_auth_comp_ID_2 _Theoretical_cross_correlation_DD.Dipole_2_auth_atom_ID_2 _Theoretical_cross_correlation_DD.Entry_ID _Theoretical_cross_correlation_DD.Theoretical_cross_correlation_DD_list_ID 1 . 1 1 1 1 LEU CD1 C 13 . 1 1 1 1 LEU HD1 H 1 . . . . . . . . . . . . . . . . . . 1.57 0.09 . . . . . . . . . . . . . . . . . . . . 19704 6 2 . 1 1 13 13 THR CG2 C 13 . 1 1 13 13 THR HG2 H 1 . . . . . . . . . . . . . . . . . . 1.39 0.07 . . . . . . . . . . . . . . . . . . . . 19704 6 3 . 1 1 14 14 THR CG2 C 13 . 1 1 14 14 THR HG2 H 1 . . . . . . . . . . . . . . . . . . 1.57 0.01 . . . . . . . . . . . . . . . . . . . . 19704 6 4 . 1 1 16 16 THR CG2 C 13 . 1 1 16 16 THR HG2 H 1 . . . . . . . . . . . . . . . . . . 0.63 0.02 . . . . . . . . . . . . . . . . . . . . 19704 6 5 . 1 1 21 21 THR CG2 C 13 . 1 1 21 21 THR HG2 H 1 . . . . . . . . . . . . . . . . . . 1.53 0.01 . . . . . . . . . . . . . . . . . . . . 19704 6 6 . 1 1 34 34 THR CG2 C 13 . 1 1 34 34 THR HG2 H 1 . . . . . . . . . . . . . . . . . . 1.55 0.07 . . . . . . . . . . . . . . . . . . . . 19704 6 7 . 1 1 35 35 ILE CG2 C 13 . 1 1 35 35 ILE HG2 H 1 . . . . . . . . . . . . . . . . . . 1.92 0.19 . . . . . . . . . . . . . . . . . . . . 19704 6 8 . 1 1 35 35 ILE CD1 C 13 . 1 1 35 35 ILE HD1 H 1 . . . . . . . . . . . . . . . . . . 1.41 0.11 . . . . . . . . . . . . . . . . . . . . 19704 6 9 . 1 1 36 36 ILE CG2 C 13 . 1 1 36 36 ILE HG2 H 1 . . . . . . . . . . . . . . . . . . 2.13 0.05 . . . . . . . . . . . . . . . . . . . . 19704 6 10 . 1 1 36 36 ILE CD1 C 13 . 1 1 36 36 ILE HD1 H 1 . . . . . . . . . . . . . . . . . . 1.01 0.02 . . . . . . . . . . . . . . . . . . . . 19704 6 11 . 1 1 45 45 VAL CG1 C 13 . 1 1 45 45 VAL HG1 H 1 . . . . . . . . . . . . . . . . . . 1.18 0.01 . . . . . . . . . . . . . . . . . . . . 19704 6 12 . 1 1 45 45 VAL CG2 C 13 . 1 1 45 45 VAL HG2 H 1 . . . . . . . . . . . . . . . . . . 1.18 0.09 . . . . . . . . . . . . . . . . . . . . 19704 6 13 . 1 1 49 49 VAL CG1 C 13 . 1 1 49 49 VAL HG1 H 1 . . . . . . . . . . . . . . . . . . 1.79 0.07 . . . . . . . . . . . . . . . . . . . . 19704 6 14 . 1 1 49 49 VAL CG2 C 13 . 1 1 49 49 VAL HG2 H 1 . . . . . . . . . . . . . . . . . . 1.80 0.08 . . . . . . . . . . . . . . . . . . . . 19704 6 15 . 1 1 51 51 LEU CD1 C 13 . 1 1 51 51 LEU HD1 H 1 . . . . . . . . . . . . . . . . . . 1.90 0.08 . . . . . . . . . . . . . . . . . . . . 19704 6 16 . 1 1 56 56 THR CG2 C 13 . 1 1 56 56 THR HG2 H 1 . . . . . . . . . . . . . . . . . . 0.94 0.05 . . . . . . . . . . . . . . . . . . . . 19704 6 stop_ save_ ####################### # pH titration data # ####################### save_Neurotoxin_II_pKa_values _PH_titration_list.Sf_category pH_titration _PH_titration_list.Sf_framecode Neurotoxin_II_pKa_values _PH_titration_list.Entry_ID 19704 _PH_titration_list.ID 1 _PH_titration_list.Sample_condition_list_ID 1 _PH_titration_list.Sample_condition_list_label $sample_conditions_1 _PH_titration_list.Expt_observed_param 'chemical shift' _PH_titration_list.Details 'Were derived from the 15N/13C/1H chemical shift pH dependencies.' _PH_titration_list.Text_data_format . _PH_titration_list.Text_data . loop_ _PH_titration_experiment.Experiment_ID _PH_titration_experiment.Experiment_name _PH_titration_experiment.Sample_ID _PH_titration_experiment.Sample_label _PH_titration_experiment.Sample_state _PH_titration_experiment.Entry_ID _PH_titration_experiment.PH_titration_list_ID 1 '2D 1H-15N HSQC' . . . 19704 1 2 '2D 1H-13C constant time HSQC aliphatic' . . . 19704 1 3 '2D 1H-13C constant time HSQC aromatic' . . . 19704 1 7 '3D HNCO' . . . 19704 1 stop_ loop_ _PH_titration_software.Software_ID _PH_titration_software.Software_label _PH_titration_software.Method_ID _PH_titration_software.Method_label _PH_titration_software.Entry_ID _PH_titration_software.PH_titration_list_ID 2 $CARA . . 19704 1 3 $Mathematica . . 19704 1 stop_ loop_ _PH_titr_result.ID _PH_titr_result.Atm_obs_assembly_atom_ID _PH_titr_result.Atm_obs_entity_assembly_ID _PH_titr_result.Atm_obs_entity_ID _PH_titr_result.Atm_obs_comp_index_ID _PH_titr_result.Atm_obs_seq_ID _PH_titr_result.Atm_obs_comp_ID _PH_titr_result.Atm_obs_atom_ID _PH_titr_result.Atm_obs_atom_type _PH_titr_result.Atm_obs_atom_isotope_number _PH_titr_result.Atm_obs_auth_entity_assembly_ID _PH_titr_result.Atm_obs_auth_seq_ID _PH_titr_result.Atm_obs_auth_comp_ID _PH_titr_result.Atm_obs_auth_atom_ID _PH_titr_result.Atm_titr_assembly_atom_ID _PH_titr_result.Atm_titr_entity_assembly_ID _PH_titr_result.Atm_titr_entity_ID _PH_titr_result.Atm_titr_comp_index_ID _PH_titr_result.Atm_titr_seq_ID _PH_titr_result.Atm_titr_comp_ID _PH_titr_result.Atm_titr_atom_ID _PH_titr_result.Atm_titr_atom_type _PH_titr_result.Atm_titr_atom_isotope_number _PH_titr_result.Atm_titr_auth_entity_assembly_ID _PH_titr_result.Atm_titr_auth_seq_ID _PH_titr_result.Atm_titr_auth_comp_ID _PH_titr_result.Atm_titr_auth_atom_ID _PH_titr_result.Hill_coeff_val _PH_titr_result.Hill_coeff_val_fit_err _PH_titr_result.High_PH_param_fit_val _PH_titr_result.High_PH_param_fit_val_err _PH_titr_result.Low_PH_param_fit_val _PH_titr_result.Low_PH_param_fit_val_err _PH_titr_result.PKa_val _PH_titr_result.PKa_val_fit_err _PH_titr_result.PHmid_val _PH_titr_result.PHmid_val_fit_err _PH_titr_result.Entry_ID _PH_titr_result.PH_titration_list_ID 1 . 1 1 2 2 GLU . . . . . . . . . . . . . . . . . . . . . . . . . . 3.7 0.3 . . 19704 1 2 . 1 1 4 4 HIS . . . . . . . . . . . . . . . . . . . . . . . . . . 5.0 0.1 . . 19704 1 3 . 1 1 20 20 GLU . . . . . . . . . . . . . . . . . . . . . . . . . . 3.5 0.1 . . 19704 1 4 . 1 1 30 30 ASP . . . . . . . . . . . . . . . . . . . . . . . . . . 3.1 0.1 . . 19704 1 5 . 1 1 31 31 HIS . . . . . . . . . . . . . . . . . . . . . . . . . . 5.8 0.1 . . 19704 1 6 . 1 1 37 37 GLU . . . . . . . . . . . . . . . . . . . . . . . . . . 3.9 0.1 . . 19704 1 7 . 1 1 57 57 ASP . . . . . . . . . . . . . . . . . . . . . . . . . . 2.6 0.1 . . 19704 1 8 . 1 1 61 61 ASN . . . . . . . . . . . . . . . . . . . . . . . . . . 1.4 0.9 . . 19704 1 stop_ save_