data_16463 save_entry_interview _Entry_interview.Sf_category entry_interview _Entry_interview.Sf_framecode entry_interview _Entry_interview.Entry_ID 16463 _Entry_interview.ID 1 _Entry_interview.PDB_deposition no _Entry_interview.BMRB_deposition yes _Entry_interview.View_mode BMRB _Entry_interview.Structural_genomics no _Entry_interview.Ligands no _Entry_interview.Non_standard_residues no _Entry_interview.Constraints no _Entry_interview.Assigned_chem_shifts yes _Entry_interview.Coupling_constants no _Entry_interview.Chem_shift_anisotropy no _Entry_interview.Heteronucl_NOEs no _Entry_interview.Heteronucl_T1_relaxation no _Entry_interview.Heteronucl_T2_relaxation no _Entry_interview.Heteronucl_T1rho_relaxation no _Entry_interview.Order_parameters no _Entry_interview.Residual_dipolar_couplings no _Entry_interview.H_exchange_rate no _Entry_interview.H_exchange_protection_factors no _Entry_interview.Spectral_peak_lists no _Entry_interview.Dipole_dipole_couplings no _Entry_interview.Quadrupolar_couplings no _Entry_interview.Homonucl_NOEs no _Entry_interview.Dipole_dipole_relaxation no _Entry_interview.DD_cross_correlation no _Entry_interview.Dipole_CSA_cross_correlation no _Entry_interview.PKa_value_data_set no _Entry_interview.D_H_fractionation_factors no _Entry_interview.Theoretical_chem_shifts no _Entry_interview.Spectral_density_values no _Entry_interview.Timedomain_data no _Entry_interview.Molecular_interactions no _Entry_interview.Secondary_structure_orientations no _Entry_interview.Metabolite_coordinates no _Entry_interview.Mass_spec_data no _Entry_interview.Other_kind_of_data no save_ save_deposited_data_files _Deposited_data_files.Sf_category deposited_data_files _Deposited_data_files.Sf_framecode deposited_data_files _Deposited_data_files.Entry_ID 16463 _Deposited_data_files.ID 1 loop_ _Upload_data.Data_file_ID _Upload_data.Data_file_name _Upload_data.Data_file_Sf_category _Upload_data.Data_file_syntax _Upload_data.Entry_ID _Upload_data.Deposited_data_files_ID 1 Mukherjee-Len-submit.str "NMR Data Upload" "NMR-STAR V3" 16463 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16463 _Entry.Title ; Backbone and side-chain 1H, 13C and 15N resonance assignments of LEN, a human immunoglobulin kIV light-chain variable domain ; _Entry.Version_type new _Entry.Submission_date 2009-08-20 _Entry.Accession_date 2009-08-20 _Entry.Origination author _Entry.NMR_STAR_version 3.0.9.13 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Dep_release_code_coordinates "HOLD FOR PUBLICATION" _Entry.Dep_release_code_nmr_constraints "HOLD FOR PUBLICATION" _Entry.Dep_release_code_nmr_exptl "HOLD FOR PUBLICATION" _Entry.Dep_release_code_sequence "HOLD FOR RELEASE" _Entry.PDB_deposit_site BMRB _Entry.PDB_process_site RCSB _Entry.BMRB_deposit_site BMRB _Entry.BMRB_process_site BMRB _Entry.RCSB_annotator UNASSIGNED _Entry.Assigned_BMRB_ID 16463 _Entry.Assigned_BMRB_deposition_code 2Z0R4W4 loop_ _Contact_person.ID _Contact_person.Email_address _Contact_person.Name_salutation _Contact_person.Given_name _Contact_person.Family_name _Contact_person.Middle_initials _Contact_person.Family_title _Contact_person.Department_and_institution _Contact_person.Mailing_address _Contact_person.Address_1 _Contact_person.Address_2 _Contact_person.Address_3 _Contact_person.City _Contact_person.State_province _Contact_person.Country _Contact_person.Postal_code _Contact_person.Phone_number _Contact_person.FAX_number _Contact_person.Role _Contact_person.Organization_type _Contact_person.Entry_ID 1 jaroniec@chemistry.ohio-state.edu Prof. Christopher Jaroniec P. ? ? ? "Department of Chemistry, The Ohio State University" "1035 Evans Laboratory" "100 West 18th Ave." Columbus OH USA 43210 "614 247 4284" ? "principal investigator" academic 16463 2 mukherjee.30@osu.edu Dr. Sujoy Mukherjee ? ? ? ? "100 West 18th Avenue" "1086 Evans Lab" ? Columbus OH USA 43210 6142474285 ? "responsible scientist" academic 16463 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Sujoy Mukherjee ? ? ? 16463 2 Simon Pondaven ? P. ? 16463 3 Nicole Hofer ? ? ? 16463 4 Christopher Jaroniec ? P. ? 16463 stop_ loop_ _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID ? "The Ohio State University" ? 16463 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16463 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 430 16463 "1H chemical shifts" 671 16463 "15N chemical shifts" 110 16463 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID ? ? ? ? ? ? 16463 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1LVE "x-ray structure of immunoglobulin light chain, LEN" 16463 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16463 _Citation.ID 1 _Citation.Class "entry citation" _Citation.DOI ? _Citation.PubMed_ID ? _Citation.Title ; Backbone and side-chain 1H, 13C and 15N resonance assignments of LEN, a human immunoglobulin kIV light-chain variable domain ; _Citation.Status "in preparation" _Citation.Type journal _Citation.Journal_abbrev "Biomol. NMR Assignments" _Citation.Journal_name_full ? _Citation.Journal_volume ? _Citation.Journal_issue ? _Citation.Journal_ASTM ? _Citation.Journal_ISSN ? _Citation.Journal_CSD ? _Citation.Page_first ? _Citation.Page_last ? _Citation.Year ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Sujoy Mukherjee ? ? ? 16463 1 2 Simon Pondaven ? P. ? 16463 1 3 Nicole Hofer ? ? ? 16463 1 4 Christopher Jaroniec ? P. ? 16463 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID "Immunoglobulin light chain" 16463 1 "Bence Jones protein" 16463 1 "Light chain amyloidosis" 16463 1 "Protein misfolding" 16463 1 "NMR spectroscopy" 16463 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16463 _Assembly.ID 1 _Assembly.Name "kIV light-chain variable domain of immunoglobulin" _Assembly.Paramagnetic no 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 "light chain variable domain" 1 $LEN A ? yes native no no ? "immunological complimentarity determination" ? 16463 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1LVE ? ? X-ray ? ? ? 16463 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_LEN _Entity.Sf_category entity _Entity.Sf_framecode LEN _Entity.Entry_ID 16463 _Entity.ID 1 _Entity.Name LEN _Entity.Type polymer _Entity.Polymer_type polypeptide(L) _Entity.Polymer_seq_one_letter_code_can ? _Entity.Polymer_seq_one_letter_code ; DIVMTQSPDSLAVSLGERAT INCKSSQSVLYSSNSKNYLA WYQQKPGQPPKLLIYWASTR ESGVPDRFSGSGSGTDFTLT ISSLQAEDVAVYYCQQYYST PYSFGQGTKLEIKR ; _Entity.Polymer_author_defined_seq ; 27,Q 27a,S 27b,V 27c,L 27d,Y 27e,S 27f,S 28,N ; _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 114 _Entity.Paramagnetic no _Entity.Thiol_state "all disulfide bound" loop_ _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 _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 ? PDB 1LVE ? LEN ? ? ? ? ? . . . . . ? ? . . 16463 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 1 ASP . 16463 1 2 2 ILE . 16463 1 3 3 VAL . 16463 1 4 4 MET . 16463 1 5 5 THR . 16463 1 6 6 GLN . 16463 1 7 7 SER . 16463 1 8 8 PRO . 16463 1 9 9 ASP . 16463 1 10 10 SER . 16463 1 11 11 LEU . 16463 1 12 12 ALA . 16463 1 13 13 VAL . 16463 1 14 14 SER . 16463 1 15 15 LEU . 16463 1 16 16 GLY . 16463 1 17 17 GLU . 16463 1 18 18 ARG . 16463 1 19 19 ALA . 16463 1 20 20 THR . 16463 1 21 21 ILE . 16463 1 22 22 ASN . 16463 1 23 23 CYS . 16463 1 24 24 LYS . 16463 1 25 25 SER . 16463 1 26 26 SER . 16463 1 27 27 GLN . 16463 1 28 27a SER . 16463 1 29 27b VAL . 16463 1 30 27c LEU . 16463 1 31 27d TYR . 16463 1 32 27e SER . 16463 1 33 27f SER . 16463 1 34 28 ASN . 16463 1 35 29 SER . 16463 1 36 30 LYS . 16463 1 37 31 ASN . 16463 1 38 32 TYR . 16463 1 39 33 LEU . 16463 1 40 34 ALA . 16463 1 41 35 TRP . 16463 1 42 36 TYR . 16463 1 43 37 GLN . 16463 1 44 38 GLN . 16463 1 45 39 LYS . 16463 1 46 40 PRO . 16463 1 47 41 GLY . 16463 1 48 42 GLN . 16463 1 49 43 PRO . 16463 1 50 44 PRO . 16463 1 51 45 LYS . 16463 1 52 46 LEU . 16463 1 53 47 LEU . 16463 1 54 48 ILE . 16463 1 55 49 TYR . 16463 1 56 50 TRP . 16463 1 57 51 ALA . 16463 1 58 52 SER . 16463 1 59 53 THR . 16463 1 60 54 ARG . 16463 1 61 55 GLU . 16463 1 62 56 SER . 16463 1 63 57 GLY . 16463 1 64 58 VAL . 16463 1 65 59 PRO . 16463 1 66 60 ASP . 16463 1 67 61 ARG . 16463 1 68 62 PHE . 16463 1 69 63 SER . 16463 1 70 64 GLY . 16463 1 71 65 SER . 16463 1 72 66 GLY . 16463 1 73 67 SER . 16463 1 74 68 GLY . 16463 1 75 69 THR . 16463 1 76 70 ASP . 16463 1 77 71 PHE . 16463 1 78 72 THR . 16463 1 79 73 LEU . 16463 1 80 74 THR . 16463 1 81 75 ILE . 16463 1 82 76 SER . 16463 1 83 77 SER . 16463 1 84 78 LEU . 16463 1 85 79 GLN . 16463 1 86 80 ALA . 16463 1 87 81 GLU . 16463 1 88 82 ASP . 16463 1 89 83 VAL . 16463 1 90 84 ALA . 16463 1 91 85 VAL . 16463 1 92 86 TYR . 16463 1 93 87 TYR . 16463 1 94 88 CYS . 16463 1 95 89 GLN . 16463 1 96 90 GLN . 16463 1 97 91 TYR . 16463 1 98 92 TYR . 16463 1 99 93 SER . 16463 1 100 94 THR . 16463 1 101 95 PRO . 16463 1 102 96 TYR . 16463 1 103 97 SER . 16463 1 104 98 PHE . 16463 1 105 99 GLY . 16463 1 106 100 GLN . 16463 1 107 101 GLY . 16463 1 108 102 THR . 16463 1 109 103 LYS . 16463 1 110 104 LEU . 16463 1 111 105 GLU . 16463 1 112 106 ILE . 16463 1 113 107 LYS . 16463 1 114 108 ARG . 16463 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 . ASP 1 1 16463 1 . ILE 2 2 16463 1 . VAL 3 3 16463 1 . MET 4 4 16463 1 . THR 5 5 16463 1 . GLN 6 6 16463 1 . SER 7 7 16463 1 . PRO 8 8 16463 1 . ASP 9 9 16463 1 . SER 10 10 16463 1 . LEU 11 11 16463 1 . ALA 12 12 16463 1 . VAL 13 13 16463 1 . SER 14 14 16463 1 . LEU 15 15 16463 1 . GLY 16 16 16463 1 . GLU 17 17 16463 1 . ARG 18 18 16463 1 . ALA 19 19 16463 1 . THR 20 20 16463 1 . ILE 21 21 16463 1 . ASN 22 22 16463 1 . CYS 23 23 16463 1 . LYS 24 24 16463 1 . SER 25 25 16463 1 . SER 26 26 16463 1 . GLN 27 27 16463 1 . SER 28 28 16463 1 . VAL 29 29 16463 1 . LEU 30 30 16463 1 . TYR 31 31 16463 1 . SER 32 32 16463 1 . SER 33 33 16463 1 . ASN 34 34 16463 1 . SER 35 35 16463 1 . LYS 36 36 16463 1 . ASN 37 37 16463 1 . TYR 38 38 16463 1 . LEU 39 39 16463 1 . ALA 40 40 16463 1 . TRP 41 41 16463 1 . TYR 42 42 16463 1 . GLN 43 43 16463 1 . GLN 44 44 16463 1 . LYS 45 45 16463 1 . PRO 46 46 16463 1 . GLY 47 47 16463 1 . GLN 48 48 16463 1 . PRO 49 49 16463 1 . PRO 50 50 16463 1 . LYS 51 51 16463 1 . LEU 52 52 16463 1 . LEU 53 53 16463 1 . ILE 54 54 16463 1 . TYR 55 55 16463 1 . TRP 56 56 16463 1 . ALA 57 57 16463 1 . SER 58 58 16463 1 . THR 59 59 16463 1 . ARG 60 60 16463 1 . GLU 61 61 16463 1 . SER 62 62 16463 1 . GLY 63 63 16463 1 . VAL 64 64 16463 1 . PRO 65 65 16463 1 . ASP 66 66 16463 1 . ARG 67 67 16463 1 . PHE 68 68 16463 1 . SER 69 69 16463 1 . GLY 70 70 16463 1 . SER 71 71 16463 1 . GLY 72 72 16463 1 . SER 73 73 16463 1 . GLY 74 74 16463 1 . THR 75 75 16463 1 . ASP 76 76 16463 1 . PHE 77 77 16463 1 . THR 78 78 16463 1 . LEU 79 79 16463 1 . THR 80 80 16463 1 . ILE 81 81 16463 1 . SER 82 82 16463 1 . SER 83 83 16463 1 . LEU 84 84 16463 1 . GLN 85 85 16463 1 . ALA 86 86 16463 1 . GLU 87 87 16463 1 . ASP 88 88 16463 1 . VAL 89 89 16463 1 . ALA 90 90 16463 1 . VAL 91 91 16463 1 . TYR 92 92 16463 1 . TYR 93 93 16463 1 . CYS 94 94 16463 1 . GLN 95 95 16463 1 . GLN 96 96 16463 1 . TYR 97 97 16463 1 . TYR 98 98 16463 1 . SER 99 99 16463 1 . THR 100 100 16463 1 . PRO 101 101 16463 1 . TYR 102 102 16463 1 . SER 103 103 16463 1 . PHE 104 104 16463 1 . GLY 105 105 16463 1 . GLN 106 106 16463 1 . GLY 107 107 16463 1 . THR 108 108 16463 1 . LYS 109 109 16463 1 . LEU 110 110 16463 1 . GLU 111 111 16463 1 . ILE 112 112 16463 1 . LYS 113 113 16463 1 . ARG 114 114 16463 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 16463 _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.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $LEN ? 9606 organism ? "Homo sapiens" Human ? ? Eukaryota Metazoa Homo sapiens ? 16463 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 16463 _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.Vector_name _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $LEN ? "recombinant technology" "Escherichia coli" ? ? ? Escherichia coli C41(DE3) ? pASK40 16463 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_13C,15N-sample _Sample.Sf_category sample _Sample.Sf_framecode 13C,15N-sample _Sample.Entry_ID 16463 _Sample.ID 1 _Sample.Type solution _Sample.Solvent_system "93% H2O/7% D2O" 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 LEN "[U-13C; U-15N]" ? ? 1 $LEN ? ? 1.5 ? ? mM ? ? ? ? 16463 1 2 H2O "natural abundance" ? ? ? ? ? ? 93 ? ? % ? ? ? ? 16463 1 3 D2O "natural abundance" ? ? ? ? ? ? 7 ? ? % ? ? ? ? 16463 1 stop_ save_ save_15N-sample _Sample.Sf_category sample _Sample.Sf_framecode 15N-sample _Sample.Entry_ID 16463 _Sample.ID 2 _Sample.Type solution _Sample.Solvent_system "93% H2O/7% D2O" 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 LEN [U-15N] ? ? 1 $LEN ? ? 1.7 ? ? mM ? ? ? ? 16463 2 2 H2O "natural abundance" ? ? ? ? ? ? 93 ? ? % ? ? ? ? 16463 2 3 D2O "natural abundance" ? ? ? ? ? ? 7 ? ? % ? ? ? ? 16463 2 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 16463 _Sample_condition_list.ID 1 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 temperature 25 ? C 16463 1 pH 6.5 ? pH 16463 1 pressure ambient ? atm 16463 1 "ionic strength" 100 ? mM 16463 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 16463 _Software.ID 1 _Software.Name xwinnmr loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? 16463 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16463 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16463 _Software.ID 2 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax" ? ? 16463 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16463 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16463 _Software.ID 3 _Software.Name SPARKY loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard ? ? 16463 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "chemical shift assignment" 16463 3 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 16463 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details "cryogenic probe, z-axis gradient" _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16463 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details "RT probe, triple axis gradients" _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 600 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 16463 _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 DRX ? 800 "cryogenic probe, z-axis gradient" ? ? 16463 1 2 spectrometer_2 Bruker DMX ? 600 "RT probe, triple axis gradients" ? ? 16463 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 16463 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_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.Entry_ID _Experiment.Experiment_list_ID 1 "2D 1H-15N HSQC" no ? ? 2 $15N-sample isotropic ? ? 1 $sample_conditions_1 ? ? ? 1 $spectrometer_1 ? ? ? ? 16463 1 2 "3D HNCA" no ? ? 1 $13C,15N-sample isotropic ? ? 1 $sample_conditions_1 ? ? ? 1 $spectrometer_1 ? ? ? ? 16463 1 3 "3D HNCACB" no ? ? 1 $13C,15N-sample isotropic ? ? 1 $sample_conditions_1 ? ? ? 1 $spectrometer_1 ? ? ? ? 16463 1 4 "3D HNCO" no ? ? 1 $13C,15N-sample isotropic ? ? 1 $sample_conditions_1 ? ? ? 1 $spectrometer_1 ? ? ? ? 16463 1 5 "3D HN(CO)CA" no ? ? 1 $13C,15N-sample isotropic ? ? 1 $sample_conditions_1 ? ? ? 2 $spectrometer_2 ? ? ? ? 16463 1 6 "3D HCCH-TOCSY" no ? ? 1 $13C,15N-sample isotropic ? ? 1 $sample_conditions_1 ? ? ? 2 $spectrometer_2 ? ? ? ? 16463 1 7 "3D 1H-15N TOCSY" no ? ? 2 $15N-sample isotropic ? ? 1 $sample_conditions_1 ? ? ? 2 $spectrometer_2 ? ? ? ? 16463 1 8 "3D 1H-15N NOESY" no ? ? 2 $15N-sample isotropic ? ? 1 $sample_conditions_1 ? ? ? 2 $spectrometer_2 ? ? ? ? 16463 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_TSP_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode TSP_reference _Chem_shift_reference.Entry_ID 16463 _Chem_shift_reference.ID 1 _Chem_shift_reference.Proton_shifts_flag yes _Chem_shift_reference.Carbon_shifts_flag yes _Chem_shift_reference.Nitrogen_shifts_flag yes _Chem_shift_reference.Phosphorus_shifts_flag no _Chem_shift_reference.Other_shifts_flag no 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.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP "methyl protons" ? ? ? ? ppm 0 external direct 1.0 16463 1 C 13 TSP "methyl protons" ? ? ? ? ppm 0 external indirect 0.25144954 16463 1 N 15 TSP "methyl protons" ? ? ? ? ppm 0 external indirect 0.10132900 16463 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16463 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Data_file_name Mukherjee-Len-submit.str _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 $TSP_reference 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" ? ? ? 16463 1 2 "3D HNCA" ? ? ? 16463 1 3 "3D HNCACB" ? ? ? 16463 1 4 "3D HNCO" ? ? ? 16463 1 6 "3D HCCH-TOCSY" ? ? ? 16463 1 7 "3D 1H-15N TOCSY" ? ? ? 16463 1 8 "3D 1H-15N NOESY" ? ? ? 16463 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 3 $SPARKY ? ? 16463 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_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 ASP C C 13 172.194 . . 1 . . . 1 D C' . 16463 1 2 . 1 1 1 1 ASP CA C 13 53.643 . . 1 . . . 1 D CA . 16463 1 3 . 1 1 1 1 ASP CB C 13 39.253 . . 1 . . . 1 D CB . 16463 1 4 . 1 1 1 1 ASP HA H 1 4.322 . . 1 . . . 1 D HA . 16463 1 5 . 1 1 1 1 ASP HB2 H 1 2.814 . . 2 . . . 1 D HB2 . 16463 1 6 . 1 1 1 1 ASP HB3 H 1 2.558 . . 2 . . . 1 D HB3 . 16463 1 7 . 1 1 2 2 ILE C C 13 175.675 . . . . . . 2 I C' . 16463 1 8 . 1 1 2 2 ILE CA C 13 62.863 . . 1 . . . 2 I CA . 16463 1 9 . 1 1 2 2 ILE CB C 13 37.944 . . 1 . . . 2 I CB . 16463 1 10 . 1 1 2 2 ILE CD1 C 13 13.348 . . 1 . . . 2 I CD1 . 16463 1 11 . 1 1 2 2 ILE CG1 C 13 27.862 . . 1 . . . 2 I CG1 . 16463 1 12 . 1 1 2 2 ILE CG2 C 13 18.745 . . 1 . . . 2 I CG2 . 16463 1 13 . 1 1 2 2 ILE HA H 1 3.842 . . 1 . . . 2 I HA . 16463 1 14 . 1 1 2 2 ILE HB H 1 1.670 . . 1 . . . 2 I HB . 16463 1 15 . 1 1 2 2 ILE HD11 H 1 0.726 . . 1 . . . 2 I HD1 . 16463 1 16 . 1 1 2 2 ILE HD13 H 1 0.726 . . 1 . . . 2 I HD1 . 16463 1 17 . 1 1 2 2 ILE HD12 H 1 0.726 . . 1 . . . 2 I HD1 . 16463 1 18 . 1 1 2 2 ILE HG12 H 1 1.612 . . 2 . . . 2 I HG12 . 16463 1 19 . 1 1 2 2 ILE HG13 H 1 0.642 . . 2 . . . 2 I HG13 . 16463 1 20 . 1 1 2 2 ILE HG23 H 1 0.851 . . 1 . . . 2 I HG2 . 16463 1 21 . 1 1 2 2 ILE HG22 H 1 0.851 . . 1 . . . 2 I HG2 . 16463 1 22 . 1 1 2 2 ILE HG21 H 1 0.851 . . 1 . . . 2 I HG2 . 16463 1 23 . 1 1 2 2 ILE H H 1 9.054 . . 1 . . . 2 I HN . 16463 1 24 . 1 1 2 2 ILE N N 15 123.258 . . 1 . . . 2 I N . 16463 1 25 . 1 1 3 3 VAL C C 13 175.436 . . . . . . 3 V C' . 16463 1 26 . 1 1 3 3 VAL CA C 13 62.038 . . 1 . . . 3 V CA . 16463 1 27 . 1 1 3 3 VAL CB C 13 33.943 . . 1 . . . 3 V CB . 16463 1 28 . 1 1 3 3 VAL CG1 C 13 21.098 . . 2 . . . 3 V CG1 . 16463 1 29 . 1 1 3 3 VAL CG2 C 13 21.098 . . 2 . . . 3 V CG2 . 16463 1 30 . 1 1 3 3 VAL HA H 1 4.149 . . 1 . . . 3 V HA . 16463 1 31 . 1 1 3 3 VAL HB H 1 1.919 . . 1 . . . 3 V HB . 16463 1 32 . 1 1 3 3 VAL HG13 H 1 0.974 . . 2 . . . 3 V HG1 . 16463 1 33 . 1 1 3 3 VAL HG12 H 1 0.974 . . 2 . . . 3 V HG1 . 16463 1 34 . 1 1 3 3 VAL HG11 H 1 0.974 . . 2 . . . 3 V HG1 . 16463 1 35 . 1 1 3 3 VAL HG22 H 1 0.974 . . 2 . . . 3 V HG2 . 16463 1 36 . 1 1 3 3 VAL HG21 H 1 0.974 . . 2 . . . 3 V HG2 . 16463 1 37 . 1 1 3 3 VAL HG23 H 1 0.974 . . 2 . . . 3 V HG2 . 16463 1 38 . 1 1 3 3 VAL H H 1 8.989 . . 1 . . . 3 V HN . 16463 1 39 . 1 1 3 3 VAL N N 15 133.475 . . 1 . . . 3 V N . 16463 1 40 . 1 1 4 4 MET C C 13 176.044 . . . . . . 4 M C' . 16463 1 41 . 1 1 4 4 MET CA C 13 51.908 . . 1 . . . 4 M CA . 16463 1 42 . 1 1 4 4 MET CB C 13 31.273 . . 1 . . . 4 M CB . 16463 1 43 . 1 1 4 4 MET CG C 13 31.600 . . 1 . . . 4 M CG . 16463 1 44 . 1 1 4 4 MET HA H 1 5.533 . . 1 . . . 4 M HA . 16463 1 45 . 1 1 4 4 MET HB3 H 1 1.797 . . 2 . . . 4 M HB . 16463 1 46 . 1 1 4 4 MET HB2 H 1 1.797 . . 2 . . . 4 M HB . 16463 1 47 . 1 1 4 4 MET HB3 H 1 1.618 . . 2 . . . 4 M HB3 . 16463 1 48 . 1 1 4 4 MET HG2 H 1 2.413 . . 2 . . . 4 M HG2 . 16463 1 49 . 1 1 4 4 MET HG3 H 1 2.205 . . 2 . . . 4 M HG3 . 16463 1 50 . 1 1 4 4 MET H H 1 9.100 . . 1 . . . 4 M HN . 16463 1 51 . 1 1 4 4 MET N N 15 128.849 . . 1 . . . 4 M N . 16463 1 52 . 1 1 5 5 THR C C 13 174.459 . . . . . . 5 T C' . 16463 1 53 . 1 1 5 5 THR CA C 13 61.706 . . 1 . . . 5 T CA . 16463 1 54 . 1 1 5 5 THR CB C 13 71.034 . . 1 . . . 5 T CB . 16463 1 55 . 1 1 5 5 THR CG2 C 13 21.485 . . 1 . . . 5 T CG2 . 16463 1 56 . 1 1 5 5 THR HA H 1 4.800 . . 1 . . . 5 T HA . 16463 1 57 . 1 1 5 5 THR HB H 1 4.047 . . 1 . . . 5 T HB . 16463 1 58 . 1 1 5 5 THR HG23 H 1 1.271 . . . . . . 5 T HG2 . 16463 1 59 . 1 1 5 5 THR HG21 H 1 1.271 . . . . . . 5 T HG2 . 16463 1 60 . 1 1 5 5 THR HG22 H 1 1.271 . . . . . . 5 T HG2 . 16463 1 61 . 1 1 5 5 THR H H 1 9.423 . . 1 . . . 5 T HN . 16463 1 62 . 1 1 5 5 THR N N 15 119.177 . . 1 . . . 5 T N . 16463 1 63 . 1 1 6 6 GLN C C 13 175.265 . . . . . . 6 Q C' . 16463 1 64 . 1 1 6 6 GLN CA C 13 54.511 . . 1 . . . 6 Q CA . 16463 1 65 . 1 1 6 6 GLN CB C 13 31.583 . . 1 . . . 6 Q CB . 16463 1 66 . 1 1 6 6 GLN CG C 13 37.564 . . 1 . . . 6 Q CG . 16463 1 67 . 1 1 6 6 GLN HA H 1 5.558 . . 1 . . . 6 Q HA . 16463 1 68 . 1 1 6 6 GLN HB2 H 1 2.241 . . 2 . . . 6 Q HB2 . 16463 1 69 . 1 1 6 6 GLN HB3 H 1 1.904 . . 2 . . . 6 Q HB3 . 16463 1 70 . 1 1 6 6 GLN HG2 H 1 2.755 . . 2 . . . 6 Q HG2 . 16463 1 71 . 1 1 6 6 GLN HG3 H 1 2.377 . . 2 . . . 6 Q HG3 . 16463 1 72 . 1 1 6 6 GLN H H 1 9.814 . . 1 . . . 6 Q HN . 16463 1 73 . 1 1 6 6 GLN N N 15 128.561 . . 1 . . . 6 Q N . 16463 1 74 . 1 1 7 7 SER CA C 13 56.189 . . 1 . . . 7 S CA . 16463 1 75 . 1 1 7 7 SER CB C 13 65.000 . . 1 . . . 7 S CB . 16463 1 76 . 1 1 7 7 SER HA H 1 4.627 . . 1 . . . 7 S HA . 16463 1 77 . 1 1 7 7 SER HB2 H 1 3.830 . . 2 . . . 7 S HB2 . 16463 1 78 . 1 1 7 7 SER HB3 H 1 3.794 . . 2 . . . 7 S HB3 . 16463 1 79 . 1 1 7 7 SER H H 1 8.625 . . 1 . . . 7 S HN . 16463 1 80 . 1 1 7 7 SER N N 15 116.671 . . 1 . . . 7 S N . 16463 1 81 . 1 1 8 8 PRO C C 13 175.055 . . . . . . 8 P C' . 16463 1 82 . 1 1 8 8 PRO CA C 13 63.170 . . 1 . . . 8 P CA . 16463 1 83 . 1 1 8 8 PRO CB C 13 35.049 . . 1 . . . 8 P CB . 16463 1 84 . 1 1 8 8 PRO CD C 13 48.782 . . 1 . . . 8 P CD . 16463 1 85 . 1 1 8 8 PRO CG C 13 25.892 . . 1 . . . 8 P CG . 16463 1 86 . 1 1 8 8 PRO HA H 1 5.111 . . 1 . . . 8 P HA . 16463 1 87 . 1 1 8 8 PRO HB2 H 1 2.618 . . 2 . . . 8 P HB2 . 16463 1 88 . 1 1 8 8 PRO HB3 H 1 2.532 . . 2 . . . 8 P HB3 . 16463 1 89 . 1 1 8 8 PRO HD2 H 1 3.751 . . 2 . . . 8 P HD2 . 16463 1 90 . 1 1 8 8 PRO HD3 H 1 3.659 . . 2 . . . 8 P HD3 . 16463 1 91 . 1 1 8 8 PRO HG2 H 1 2.164 . . 2 . . . 8 P HG2 . 16463 1 92 . 1 1 8 8 PRO HG3 H 1 1.556 . . 2 . . . 8 P HG3 . 16463 1 93 . 1 1 9 9 ASP C C 13 177.341 . . . . . . 9 D C' . 16463 1 94 . 1 1 9 9 ASP CA C 13 56.944 . . 1 . . . 9 D CA . 16463 1 95 . 1 1 9 9 ASP CB C 13 41.052 . . 1 . . . 9 D CB . 16463 1 96 . 1 1 9 9 ASP HA H 1 4.771 . . 1 . . . 9 D HA . 16463 1 97 . 1 1 9 9 ASP HB2 H 1 2.833 . . 2 . . . 9 D HB2 . 16463 1 98 . 1 1 9 9 ASP HB3 H 1 2.833 . . 2 . . . 9 D HB3 . 16463 1 99 . 1 1 9 9 ASP H H 1 8.862 . . 1 . . . 9 D HN . 16463 1 100 . 1 1 9 9 ASP N N 15 119.703 . . 1 . . . 9 D N . 16463 1 101 . 1 1 10 10 SER C C 13 171.764 . . . . . . 10 S C' . 16463 1 102 . 1 1 10 10 SER CA C 13 56.963 . . 1 . . . 10 S CA . 16463 1 103 . 1 1 10 10 SER CB C 13 65.034 . . 1 . . . 10 S CB . 16463 1 104 . 1 1 10 10 SER HA H 1 5.318 . . 1 . . . 10 S HA . 16463 1 105 . 1 1 10 10 SER HB2 H 1 3.865 . . 2 . . . 10 S HB2 . 16463 1 106 . 1 1 10 10 SER HB3 H 1 3.865 . . 2 . . . 10 S HB3 . 16463 1 107 . 1 1 10 10 SER H H 1 7.788 . . 1 . . . 10 S HN . 16463 1 108 . 1 1 10 10 SER N N 15 114.440 . . 1 . . . 10 S N . 16463 1 109 . 1 1 11 11 LEU C C 13 173.165 . . . . . . 11 L C' . 16463 1 110 . 1 1 11 11 LEU CA C 13 54.742 . . 1 . . . 11 L CA . 16463 1 111 . 1 1 11 11 LEU CB C 13 46.191 . . 1 . . . 11 L CB . 16463 1 112 . 1 1 11 11 LEU CD1 C 13 25.868 . . 2 . . . 11 L CD1 . 16463 1 113 . 1 1 11 11 LEU CD2 C 13 24.648 . . 2 . . . 11 L CD2 . 16463 1 114 . 1 1 11 11 LEU CG C 13 27.097 . . 1 . . . 11 L CG . 16463 1 115 . 1 1 11 11 LEU HA H 1 4.651 . . 1 . . . 11 L HA . 16463 1 116 . 1 1 11 11 LEU HB2 H 1 1.633 . . 2 . . . 11 L HB2 . 16463 1 117 . 1 1 11 11 LEU HB3 H 1 1.430 . . 2 . . . 11 L HB3 . 16463 1 118 . 1 1 11 11 LEU HD13 H 1 0.874 . . 2 . . . 11 L HD1 . 16463 1 119 . 1 1 11 11 LEU HD11 H 1 0.874 . . 2 . . . 11 L HD1 . 16463 1 120 . 1 1 11 11 LEU HD12 H 1 0.874 . . 2 . . . 11 L HD1 . 16463 1 121 . 1 1 11 11 LEU HD22 H 1 0.933 . . 2 . . . 11 L HD2 . 16463 1 122 . 1 1 11 11 LEU HD21 H 1 0.933 . . 2 . . . 11 L HD2 . 16463 1 123 . 1 1 11 11 LEU HD23 H 1 0.933 . . 2 . . . 11 L HD2 . 16463 1 124 . 1 1 11 11 LEU HG H 1 1.455 . . 1 . . . 11 L HG . 16463 1 125 . 1 1 11 11 LEU H H 1 8.965 . . 1 . . . 11 L HN . 16463 1 126 . 1 1 11 11 LEU N N 15 126.238 . . 1 . . . 11 L N . 16463 1 127 . 1 1 12 12 ALA C C 13 176.476 . . . . . . 12 A C' . 16463 1 128 . 1 1 12 12 ALA CA C 13 50.231 . . 1 . . . 12 A CA . 16463 1 129 . 1 1 12 12 ALA CB C 13 19.818 . . 1 . . . 12 A CB . 16463 1 130 . 1 1 12 12 ALA HA H 1 5.399 . . 1 . . . 12 A HA . 16463 1 131 . 1 1 12 12 ALA HB2 H 1 1.182 . . 1 . . . 12 A HB . 16463 1 132 . 1 1 12 12 ALA HB3 H 1 1.182 . . 1 . . . 12 A HB . 16463 1 133 . 1 1 12 12 ALA HB1 H 1 1.182 . . 1 . . . 12 A HB . 16463 1 134 . 1 1 12 12 ALA H H 1 8.463 . . 1 . . . 12 A HN . 16463 1 135 . 1 1 12 12 ALA N N 15 129.344 . . 1 . . . 12 A N . 16463 1 136 . 1 1 13 13 VAL C C 13 175.111 . . . . . . 13 V C' . 16463 1 137 . 1 1 13 13 VAL CA C 13 59.678 . . 1 . . . 13 V CA . 16463 1 138 . 1 1 13 13 VAL CB C 13 35.874 . . 1 . . . 13 V CB . 16463 1 139 . 1 1 13 13 VAL CG1 C 13 21.743 . . 2 . . . 13 V CG1 . 16463 1 140 . 1 1 13 13 VAL CG2 C 13 20.848 . . 2 . . . 13 V CG2 . 16463 1 141 . 1 1 13 13 VAL HA H 1 4.529 . . 1 . . . 13 V HA . 16463 1 142 . 1 1 13 13 VAL HB H 1 2.044 . . 1 . . . 13 V HB . 16463 1 143 . 1 1 13 13 VAL HG13 H 1 0.964 . . 2 . . . 13 V HG1 . 16463 1 144 . 1 1 13 13 VAL HG12 H 1 0.964 . . 2 . . . 13 V HG1 . 16463 1 145 . 1 1 13 13 VAL HG11 H 1 0.964 . . 2 . . . 13 V HG1 . 16463 1 146 . 1 1 13 13 VAL HG23 H 1 0.787 . . 2 . . . 13 V HG2 . 16463 1 147 . 1 1 13 13 VAL HG21 H 1 0.787 . . 2 . . . 13 V HG2 . 16463 1 148 . 1 1 13 13 VAL HG22 H 1 0.787 . . 2 . . . 13 V HG2 . 16463 1 149 . 1 1 13 13 VAL H H 1 8.365 . . 1 . . . 13 V HN . 16463 1 150 . 1 1 13 13 VAL N N 15 121.229 . . 1 . . . 13 V N . 16463 1 151 . 1 1 14 14 SER C C 13 173.580 . . . . . . 14 S C' . 16463 1 152 . 1 1 14 14 SER CA C 13 59.041 . . 1 . . . 14 S CA . 16463 1 153 . 1 1 14 14 SER CB C 13 63.812 . . 1 . . . 14 S CB . 16463 1 154 . 1 1 14 14 SER HA H 1 4.688 . . 1 . . . 14 S HA . 16463 1 155 . 1 1 14 14 SER HB2 H 1 3.972 . . 2 . . . 14 S HB2 . 16463 1 156 . 1 1 14 14 SER HB3 H 1 3.571 . . 2 . . . 14 S HB3 . 16463 1 157 . 1 1 14 14 SER H H 1 8.763 . . 1 . . . 14 S HN . 16463 1 158 . 1 1 14 14 SER N N 15 122.505 . . 1 . . . 14 S N . 16463 1 159 . 1 1 15 15 LEU C C 13 178.786 . . . . . . 15 L C' . 16463 1 160 . 1 1 15 15 LEU CA C 13 56.948 . . 1 . . . 15 L CA . 16463 1 161 . 1 1 15 15 LEU CB C 13 41.275 . . 1 . . . 15 L CB . 16463 1 162 . 1 1 15 15 LEU CD1 C 13 25.276 . . 2 . . . 15 L CD1 . 16463 1 163 . 1 1 15 15 LEU CD2 C 13 23.310 . . 2 . . . 15 L CD2 . 16463 1 164 . 1 1 15 15 LEU CG C 13 26.718 . . 1 . . . 15 L CG . 16463 1 165 . 1 1 15 15 LEU HA H 1 3.842 . . 1 . . . 15 L HA . 16463 1 166 . 1 1 15 15 LEU HB2 H 1 1.663 . . 2 . . . 15 L HB2 . 16463 1 167 . 1 1 15 15 LEU HB3 H 1 1.489 . . 2 . . . 15 L HB3 . 16463 1 168 . 1 1 15 15 LEU HD13 H 1 0.991 . . 2 . . . 15 L HD1 . 16463 1 169 . 1 1 15 15 LEU HD12 H 1 0.991 . . 2 . . . 15 L HD1 . 16463 1 170 . 1 1 15 15 LEU HD11 H 1 0.991 . . 2 . . . 15 L HD1 . 16463 1 171 . 1 1 15 15 LEU HD21 H 1 0.786 . . 2 . . . 15 L HD2 . 16463 1 172 . 1 1 15 15 LEU HD23 H 1 0.786 . . 2 . . . 15 L HD2 . 16463 1 173 . 1 1 15 15 LEU HD22 H 1 0.786 . . 2 . . . 15 L HD2 . 16463 1 174 . 1 1 15 15 LEU HG H 1 1.735 . . 1 . . . 15 L HG . 16463 1 175 . 1 1 15 15 LEU H H 1 8.538 . . 1 . . . 15 L HN . 16463 1 176 . 1 1 15 15 LEU N N 15 122.967 . . 1 . . . 15 L N . 16463 1 177 . 1 1 16 16 GLY C C 13 174.516 . . . . . . 16 G C' . 16463 1 178 . 1 1 16 16 GLY CA C 13 45.118 . . 1 . . . 16 G CA . 16463 1 179 . 1 1 16 16 GLY HA2 H 1 4.214 . . 2 . . . 16 G HA2 . 16463 1 180 . 1 1 16 16 GLY HA3 H 1 3.586 . . 2 . . . 16 G HA3 . 16463 1 181 . 1 1 16 16 GLY H H 1 9.646 . . 1 . . . 16 G HN . 16463 1 182 . 1 1 16 16 GLY N N 15 113.342 . . 1 . . . 16 G N . 16463 1 183 . 1 1 17 17 GLU C C 13 174.195 . . . . . . 17 E C' . 16463 1 184 . 1 1 17 17 GLU CA C 13 55.645 . . 1 . . . 17 E CA . 16463 1 185 . 1 1 17 17 GLU CB C 13 30.803 . . 1 . . . 17 E CB . 16463 1 186 . 1 1 17 17 GLU CG C 13 37.340 . . 1 . . . 17 E CG . 16463 1 187 . 1 1 17 17 GLU HA H 1 4.498 . . 1 . . . 17 E HA . 16463 1 188 . 1 1 17 17 GLU HB2 H 1 2.172 . . 2 . . . 17 E HB2 . 16463 1 189 . 1 1 17 17 GLU HB3 H 1 2.172 . . 2 . . . 17 E HB3 . 16463 1 190 . 1 1 17 17 GLU HG2 H 1 2.296 . . 2 . . . 17 E HG2 . 16463 1 191 . 1 1 17 17 GLU HG3 H 1 2.182 . . 2 . . . 17 E HG3 . 16463 1 192 . 1 1 17 17 GLU H H 1 7.771 . . 1 . . . 17 E HN . 16463 1 193 . 1 1 17 17 GLU N N 15 122.123 . . 1 . . . 17 E N . 16463 1 194 . 1 1 18 18 ARG C C 13 175.792 . . . . . . 18 R C' . 16463 1 195 . 1 1 18 18 ARG CA C 13 55.064 . . 1 . . . 18 R CA . 16463 1 196 . 1 1 18 18 ARG CB C 13 32.263 . . 1 . . . 18 R CB . 16463 1 197 . 1 1 18 18 ARG CD C 13 43.656 . . 1 . . . 18 R CD . 16463 1 198 . 1 1 18 18 ARG CG C 13 27.368 . . 1 . . . 18 R CG . 16463 1 199 . 1 1 18 18 ARG HA H 1 4.843 . . 1 . . . 18 R HA . 16463 1 200 . 1 1 18 18 ARG HB2 H 1 1.746 . . 2 . . . 18 R HB2 . 16463 1 201 . 1 1 18 18 ARG HB3 H 1 1.649 . . 2 . . . 18 R HB3 . 16463 1 202 . 1 1 18 18 ARG HD2 H 1 3.075 . . 2 . . . 18 R HD2 . 16463 1 203 . 1 1 18 18 ARG HD3 H 1 3.075 . . 2 . . . 18 R HD3 . 16463 1 204 . 1 1 18 18 ARG HG2 H 1 1.449 . . 2 . . . 18 R HG2 . 16463 1 205 . 1 1 18 18 ARG HG3 H 1 1.317 . . 2 . . . 18 R HG3 . 16463 1 206 . 1 1 18 18 ARG H H 1 8.009 . . 1 . . . 18 R HN . 16463 1 207 . 1 1 18 18 ARG N N 15 120.649 . . 1 . . . 18 R N . 16463 1 208 . 1 1 19 19 ALA C C 13 175.252 . . . . . . 19 A C' . 16463 1 209 . 1 1 19 19 ALA CA C 13 50.311 . . 1 . . . 19 A CA . 16463 1 210 . 1 1 19 19 ALA CB C 13 23.118 . . 1 . . . 19 A CB . 16463 1 211 . 1 1 19 19 ALA HA H 1 4.768 . . 1 . . . 19 A HA . 16463 1 212 . 1 1 19 19 ALA HB1 H 1 1.141 . . 1 . . . 19 A HB . 16463 1 213 . 1 1 19 19 ALA HB3 H 1 1.141 . . 1 . . . 19 A HB . 16463 1 214 . 1 1 19 19 ALA HB2 H 1 1.141 . . 1 . . . 19 A HB . 16463 1 215 . 1 1 19 19 ALA H H 1 8.792 . . 1 . . . 19 A HN . 16463 1 216 . 1 1 19 19 ALA N N 15 128.387 . . 1 . . . 19 A N . 16463 1 217 . 1 1 20 20 THR C C 13 172.640 . . . . . . 20 T C' . 16463 1 218 . 1 1 20 20 THR CA C 13 61.489 . . 1 . . . 20 T CA . 16463 1 219 . 1 1 20 20 THR CB C 13 71.166 . . 1 . . . 20 T CB . 16463 1 220 . 1 1 20 20 THR CG2 C 13 21.812 . . 1 . . . 20 T CG2 . 16463 1 221 . 1 1 20 20 THR HA H 1 5.004 . . 1 . . . 20 T HA . 16463 1 222 . 1 1 20 20 THR HB H 1 3.751 . . 1 . . . 20 T HB . 16463 1 223 . 1 1 20 20 THR HG21 H 1 1.040 . . . . . . 20 T HG2 . 16463 1 224 . 1 1 20 20 THR HG23 H 1 1.040 . . . . . . 20 T HG2 . 16463 1 225 . 1 1 20 20 THR HG22 H 1 1.040 . . . . . . 20 T HG2 . 16463 1 226 . 1 1 20 20 THR H H 1 7.801 . . 1 . . . 20 T HN . 16463 1 227 . 1 1 20 20 THR N N 15 117.079 . . 1 . . . 20 T N . 16463 1 228 . 1 1 21 21 ILE C C 13 173.872 . . . . . . 21 I C' . 16463 1 229 . 1 1 21 21 ILE CA C 13 60.994 . . 1 . . . 21 I CA . 16463 1 230 . 1 1 21 21 ILE CB C 13 41.279 . . 1 . . . 21 I CB . 16463 1 231 . 1 1 21 21 ILE CD1 C 13 14.185 . . 1 . . . 21 I CD1 . 16463 1 232 . 1 1 21 21 ILE CG1 C 13 27.698 . . 1 . . . 21 I CG1 . 16463 1 233 . 1 1 21 21 ILE CG2 C 13 18.502 . . 1 . . . 21 I CG2 . 16463 1 234 . 1 1 21 21 ILE HA H 1 4.379 . . 1 . . . 21 I HA . 16463 1 235 . 1 1 21 21 ILE HB H 1 1.547 . . 1 . . . 21 I HB . 16463 1 236 . 1 1 21 21 ILE HD11 H 1 0.483 . . 1 . . . 21 I HD1 . 16463 1 237 . 1 1 21 21 ILE HD13 H 1 0.483 . . 1 . . . 21 I HD1 . 16463 1 238 . 1 1 21 21 ILE HD12 H 1 0.483 . . 1 . . . 21 I HD1 . 16463 1 239 . 1 1 21 21 ILE HG12 H 1 1.300 . . 2 . . . 21 I HG12 . 16463 1 240 . 1 1 21 21 ILE HG13 H 1 0.824 . . 2 . . . 21 I HG13 . 16463 1 241 . 1 1 21 21 ILE HG22 H 1 1.151 . . 1 . . . 21 I HG2 . 16463 1 242 . 1 1 21 21 ILE HG23 H 1 1.151 . . 1 . . . 21 I HG2 . 16463 1 243 . 1 1 21 21 ILE HG21 H 1 1.151 . . 1 . . . 21 I HG2 . 16463 1 244 . 1 1 21 21 ILE H H 1 8.964 . . 1 . . . 21 I HN . 16463 1 245 . 1 1 21 21 ILE N N 15 125.376 . . 1 . . . 21 I N . 16463 1 246 . 1 1 22 22 ASN C C 13 174.942 . . . . . . 22 N C' . 16463 1 247 . 1 1 22 22 ASN CA C 13 53.148 . . 1 . . . 22 N CA . 16463 1 248 . 1 1 22 22 ASN CB C 13 42.681 . . 1 . . . 22 N CB . 16463 1 249 . 1 1 22 22 ASN HA H 1 5.819 . . 1 . . . 22 N HA . 16463 1 250 . 1 1 22 22 ASN HB2 H 1 3.000 . . 2 . . . 22 N HB2 . 16463 1 251 . 1 1 22 22 ASN HB3 H 1 2.872 . . 2 . . . 22 N HB3 . 16463 1 252 . 1 1 22 22 ASN HD21 H 1 7.152 . . 2 . . . 22 N HD21 . 16463 1 253 . 1 1 22 22 ASN HD22 H 1 7.080 . . 2 . . . 22 N HD22 . 16463 1 254 . 1 1 22 22 ASN H H 1 9.006 . . 1 . . . 22 N HN . 16463 1 255 . 1 1 22 22 ASN N N 15 123.990 . . 1 . . . 22 N N . 16463 1 256 . 1 1 22 22 ASN ND2 N 15 114.474 . . 1 . . . 22 N ND2 . 16463 1 257 . 1 1 23 23 CYS C C 13 170.983 . . . . . . 23 C C' . 16463 1 258 . 1 1 23 23 CYS CA C 13 55.907 . . 1 . . . 23 C CA . 16463 1 259 . 1 1 23 23 CYS CB C 13 48.489 . . 1 . . . 23 C CB . 16463 1 260 . 1 1 23 23 CYS HA H 1 5.234 . . 1 . . . 23 C HA . 16463 1 261 . 1 1 23 23 CYS HB2 H 1 3.290 . . 2 . . . 23 C HB2 . 16463 1 262 . 1 1 23 23 CYS HB3 H 1 2.896 . . 2 . . . 23 C HB3 . 16463 1 263 . 1 1 23 23 CYS H H 1 9.470 . . 1 . . . 23 C HN . 16463 1 264 . 1 1 23 23 CYS N N 15 122.985 . . 1 . . . 23 C N . 16463 1 265 . 1 1 24 24 LYS C C 13 175.665 . . . . . . 24 K C' . 16463 1 266 . 1 1 24 24 LYS CA C 13 53.796 . . 1 . . . 24 K CA . 16463 1 267 . 1 1 24 24 LYS CB C 13 36.441 . . 1 . . . 24 K CB . 16463 1 268 . 1 1 24 24 LYS CD C 13 29.347 . . 1 . . . 24 K CD . 16463 1 269 . 1 1 24 24 LYS CE C 13 42.034 . . 1 . . . 24 K CE . 16463 1 270 . 1 1 24 24 LYS CG C 13 24.603 . . 1 . . . 24 K CG . 16463 1 271 . 1 1 24 24 LYS HA H 1 5.938 . . 1 . . . 24 K HA . 16463 1 272 . 1 1 24 24 LYS HB2 H 1 1.898 . . 2 . . . 24 K HB2 . 16463 1 273 . 1 1 24 24 LYS HB3 H 1 1.740 . . 2 . . . 24 K HB3 . 16463 1 274 . 1 1 24 24 LYS HD2 H 1 1.697 . . 2 . . . 24 K HD2 . 16463 1 275 . 1 1 24 24 LYS HD3 H 1 1.697 . . 2 . . . 24 K HD3 . 16463 1 276 . 1 1 24 24 LYS HE2 H 1 2.989 . . 2 . . . 24 K HE2 . 16463 1 277 . 1 1 24 24 LYS HE3 H 1 2.989 . . 2 . . . 24 K HE3 . 16463 1 278 . 1 1 24 24 LYS HG2 H 1 1.563 . . 2 . . . 24 K HG2 . 16463 1 279 . 1 1 24 24 LYS HG3 H 1 1.501 . . 2 . . . 24 K HG3 . 16463 1 280 . 1 1 24 24 LYS H H 1 9.192 . . 1 . . . 24 K HN . 16463 1 281 . 1 1 24 24 LYS N N 15 130.933 . . 1 . . . 24 K N . 16463 1 282 . 1 1 25 25 SER C C 13 176.219 . . . . . . 25 S C' . 16463 1 283 . 1 1 25 25 SER CA C 13 56.054 . . 1 . . . 25 S CA . 16463 1 284 . 1 1 25 25 SER CB C 13 67.132 . . 1 . . . 25 S CB . 16463 1 285 . 1 1 25 25 SER HA H 1 5.527 . . 1 . . . 25 S HA . 16463 1 286 . 1 1 25 25 SER HB2 H 1 3.969 . . 2 . . . 25 S HB2 . 16463 1 287 . 1 1 25 25 SER HB3 H 1 3.551 . . 2 . . . 25 S HB3 . 16463 1 288 . 1 1 25 25 SER H H 1 9.304 . . 1 . . . 25 S HN . 16463 1 289 . 1 1 25 25 SER N N 15 120.119 . . 1 . . . 25 S N . 16463 1 290 . 1 1 26 26 SER C C 13 173.799 . . . . . . 26 S C' . 16463 1 291 . 1 1 26 26 SER CA C 13 60.744 . . 1 . . . 26 S CA . 16463 1 292 . 1 1 26 26 SER CB C 13 62.786 . . 1 . . . 26 S CB . 16463 1 293 . 1 1 26 26 SER HA H 1 4.146 . . 1 . . . 26 S HA . 16463 1 294 . 1 1 26 26 SER HB2 H 1 3.479 . . 2 . . . 26 S HB2 . 16463 1 295 . 1 1 26 26 SER HB3 H 1 3.316 . . 2 . . . 26 S HB3 . 16463 1 296 . 1 1 26 26 SER H H 1 8.503 . . 1 . . . 26 S HN . 16463 1 297 . 1 1 26 26 SER N N 15 117.229 . . 1 . . . 26 S N . 16463 1 298 . 1 1 27 27 GLN C C 13 174.372 . . . . . . 27 Q C' . 16463 1 299 . 1 1 27 27 GLN CA C 13 53.637 . . 1 . . . 27 Q CA . 16463 1 300 . 1 1 27 27 GLN CB C 13 33.137 . . 1 . . . 27 Q CB . 16463 1 301 . 1 1 27 27 GLN CG C 13 33.562 . . 1 . . . 27 Q CG . 16463 1 302 . 1 1 27 27 GLN HA H 1 4.529 . . 1 . . . 27 Q HA . 16463 1 303 . 1 1 27 27 GLN HB2 H 1 2.088 . . 2 . . . 27 Q HB2 . 16463 1 304 . 1 1 27 27 GLN HB3 H 1 1.755 . . 2 . . . 27 Q HB3 . 16463 1 305 . 1 1 27 27 GLN HE21 H 1 7.767 . . 2 . . . 27 Q HE21 . 16463 1 306 . 1 1 27 27 GLN HE22 H 1 7.007 . . 2 . . . 27 Q HE22 . 16463 1 307 . 1 1 27 27 GLN HG2 H 1 2.314 . . 2 . . . 27 Q HG2 . 16463 1 308 . 1 1 27 27 GLN HG3 H 1 2.222 . . 2 . . . 27 Q HG3 . 16463 1 309 . 1 1 27 27 GLN H H 1 7.314 . . 1 . . . 27 Q HN . 16463 1 310 . 1 1 27 27 GLN N N 15 117.643 . . 1 . . . 27 Q N . 16463 1 311 . 1 1 27 27 GLN NE2 N 15 111.127 . . 1 . . . 27 Q NE2 . 16463 1 312 . 1 1 28 28 SER C C 13 175.425 . . . . . . 27a S C' . 16463 1 313 . 1 1 28 28 SER CA C 13 58.249 . . 1 . . . 27a S CA . 16463 1 314 . 1 1 28 28 SER CB C 13 62.928 . . 1 . . . 27a S CB . 16463 1 315 . 1 1 28 28 SER HA H 1 3.931 . . 1 . . . 27a S HA . 16463 1 316 . 1 1 28 28 SER HB3 H 1 3.732 . . 2 . . . 27a S HB3 . 16463 1 317 . 1 1 28 28 SER H H 1 8.788 . . 1 . . . 27a S HN . 16463 1 318 . 1 1 28 28 SER N N 15 118.302 . . 1 . . . 27a S N . 16463 1 319 . 1 1 29 29 VAL C C 13 173.796 . . . . . . 27b V C' . 16463 1 320 . 1 1 29 29 VAL CA C 13 59.387 . . 1 . . . 27b V CA . 16463 1 321 . 1 1 29 29 VAL CB C 13 30.464 . . 1 . . . 27b V CB . 16463 1 322 . 1 1 29 29 VAL CG1 C 13 20.766 . . 2 . . . 27b V CG1 . 16463 1 323 . 1 1 29 29 VAL CG2 C 13 19.553 . . 2 . . . 27b V CG2 . 16463 1 324 . 1 1 29 29 VAL HA H 1 3.785 . . 1 . . . 27b V HA . 16463 1 325 . 1 1 29 29 VAL HB H 1 2.331 . . 1 . . . 27b V HB . 16463 1 326 . 1 1 29 29 VAL HG13 H 1 0.771 . . 2 . . . 27b V HG1 . 16463 1 327 . 1 1 29 29 VAL HG11 H 1 0.771 . . 2 . . . 27b V HG1 . 16463 1 328 . 1 1 29 29 VAL HG12 H 1 0.771 . . 2 . . . 27b V HG1 . 16463 1 329 . 1 1 29 29 VAL HG22 H 1 0.840 . . 2 . . . 27b V HG2 . 16463 1 330 . 1 1 29 29 VAL HG21 H 1 0.840 . . 2 . . . 27b V HG2 . 16463 1 331 . 1 1 29 29 VAL HG23 H 1 0.840 . . 2 . . . 27b V HG2 . 16463 1 332 . 1 1 29 29 VAL H H 1 8.273 . . 1 . . . 27b V HN . 16463 1 333 . 1 1 29 29 VAL N N 15 118.921 . . 1 . . . 27b V N . 16463 1 334 . 1 1 30 30 LEU C C 13 175.730 . . . . . . 27c L C' . 16463 1 335 . 1 1 30 30 LEU CA C 13 54.219 . . 1 . . . 27c L CA . 16463 1 336 . 1 1 30 30 LEU CB C 13 42.747 . . 1 . . . 27c L CB . 16463 1 337 . 1 1 30 30 LEU CD1 C 13 25.709 . . 2 . . . 27c L CD1 . 16463 1 338 . 1 1 30 30 LEU CD2 C 13 23.146 . . 2 . . . 27c L CD2 . 16463 1 339 . 1 1 30 30 LEU CG C 13 27.266 . . 1 . . . 27c L CG . 16463 1 340 . 1 1 30 30 LEU HA H 1 4.758 . . 1 . . . 27c L HA . 16463 1 341 . 1 1 30 30 LEU HB3 H 1 1.526 . . 2 . . . 27c L HB3 . 16463 1 342 . 1 1 30 30 LEU HD12 H 1 0.784 . . 2 . . . 27c L HD1 . 16463 1 343 . 1 1 30 30 LEU HD13 H 1 0.784 . . 2 . . . 27c L HD1 . 16463 1 344 . 1 1 30 30 LEU HD11 H 1 0.784 . . 2 . . . 27c L HD1 . 16463 1 345 . 1 1 30 30 LEU HD21 H 1 0.671 . . 2 . . . 27c L HD2 . 16463 1 346 . 1 1 30 30 LEU HD22 H 1 0.671 . . 2 . . . 27c L HD2 . 16463 1 347 . 1 1 30 30 LEU HD23 H 1 0.671 . . 2 . . . 27c L HD2 . 16463 1 348 . 1 1 30 30 LEU HG H 1 1.172 . . 1 . . . 27c L HG . 16463 1 349 . 1 1 30 30 LEU H H 1 7.674 . . 1 . . . 27c L HN . 16463 1 350 . 1 1 30 30 LEU N N 15 125.747 . . 1 . . . 27c L N . 16463 1 351 . 1 1 31 31 TYR C C 13 176.582 . . . . . . 27d Y C' . 16463 1 352 . 1 1 31 31 TYR CA C 13 55.236 . . 1 . . . 27d Y CA . 16463 1 353 . 1 1 31 31 TYR CB C 13 39.149 . . 1 . . . 27d Y CB . 16463 1 354 . 1 1 31 31 TYR HA H 1 5.193 . . 1 . . . 27d Y HA . 16463 1 355 . 1 1 31 31 TYR HB3 H 1 3.001 . . 2 . . . 27d Y HB3 . 16463 1 356 . 1 1 31 31 TYR H H 1 9.146 . . 1 . . . 27d Y HN . 16463 1 357 . 1 1 31 31 TYR N N 15 132.647 . . 1 . . . 27d Y N . 16463 1 358 . 1 1 32 32 SER C C 13 173.124 . . . . . . 27e S C' . 16463 1 359 . 1 1 32 32 SER CA C 13 59.728 . . 1 . . . 27e S CA . 16463 1 360 . 1 1 32 32 SER CB C 13 61.874 . . 1 . . . 27e S CB . 16463 1 361 . 1 1 32 32 SER HA H 1 3.909 . . 1 . . . 27e S HA . 16463 1 362 . 1 1 32 32 SER HB2 H 1 4.088 . . 2 . . . 27e S HB2 . 16463 1 363 . 1 1 32 32 SER HB3 H 1 4.025 . . 2 . . . 27e S HB3 . 16463 1 364 . 1 1 32 32 SER H H 1 8.195 . . 1 . . . 27e S HN . 16463 1 365 . 1 1 32 32 SER N N 15 112.525 . . 1 . . . 27e S N . 16463 1 366 . 1 1 33 33 SER C C 13 174.575 . . . . . . 27f S C' . 16463 1 367 . 1 1 33 33 SER CA C 13 60.764 . . 1 . . . 27f S CA . 16463 1 368 . 1 1 33 33 SER CB C 13 62.716 . . 1 . . . 27f S CB . 16463 1 369 . 1 1 33 33 SER HA H 1 4.088 . . 1 . . . 27f S HA . 16463 1 370 . 1 1 33 33 SER HB3 H 1 3.316 . . 2 . . . 27f S HB3 . 16463 1 371 . 1 1 33 33 SER H H 1 6.716 . . 1 . . . 27f S HN . 16463 1 372 . 1 1 33 33 SER N N 15 113.631 . . 1 . . . 27f S N . 16463 1 373 . 1 1 34 34 ASN C C 13 175.013 . . . . . . 28 N C' . 16463 1 374 . 1 1 34 34 ASN CA C 13 51.752 . . 1 . . . 28 N CA . 16463 1 375 . 1 1 34 34 ASN CB C 13 39.048 . . 1 . . . 28 N CB . 16463 1 376 . 1 1 34 34 ASN HA H 1 4.895 . . 1 . . . 28 N HA . 16463 1 377 . 1 1 34 34 ASN HB2 H 1 3.114 . . 2 . . . 28 N HB2 . 16463 1 378 . 1 1 34 34 ASN HB3 H 1 2.736 . . 2 . . . 28 N HB3 . 16463 1 379 . 1 1 34 34 ASN HD21 H 1 7.396 . . 2 . . . 28 N HD21 . 16463 1 380 . 1 1 34 34 ASN HD22 H 1 7.102 . . 2 . . . 28 N HD22 . 16463 1 381 . 1 1 34 34 ASN H H 1 6.914 . . 1 . . . 28 N HN . 16463 1 382 . 1 1 34 34 ASN N N 15 114.555 . . 1 . . . 28 N N . 16463 1 383 . 1 1 34 34 ASN ND2 N 15 108.617 . . 1 . . . 28 N ND2 . 16463 1 384 . 1 1 35 35 SER C C 13 176.537 . . . . . . 29 S C' . 16463 1 385 . 1 1 35 35 SER CA C 13 61.490 . . 1 . . . 29 S CA . 16463 1 386 . 1 1 35 35 SER CB C 13 62.771 . . 1 . . . 29 S CB . 16463 1 387 . 1 1 35 35 SER HA H 1 4.011 . . 1 . . . 29 S HA . 16463 1 388 . 1 1 35 35 SER HB3 H 1 3.898 . . 2 . . . 29 S HB3 . 16463 1 389 . 1 1 35 35 SER H H 1 9.009 . . 1 . . . 29 S HN . 16463 1 390 . 1 1 35 35 SER N N 15 124.924 . . 1 . . . 29 S N . 16463 1 391 . 1 1 36 36 LYS C C 13 175.338 . . . . . . 30 K C' . 16463 1 392 . 1 1 36 36 LYS CA C 13 55.240 . . 1 . . . 30 K CA . 16463 1 393 . 1 1 36 36 LYS CB C 13 35.106 . . 1 . . . 30 K CB . 16463 1 394 . 1 1 36 36 LYS CD C 13 27.888 . . 1 . . . 30 K CD . 16463 1 395 . 1 1 36 36 LYS CE C 13 41.894 . . 1 . . . 30 K CE . 16463 1 396 . 1 1 36 36 LYS CG C 13 25.086 . . 1 . . . 30 K CG . 16463 1 397 . 1 1 36 36 LYS HA H 1 4.519 . . 1 . . . 30 K HA . 16463 1 398 . 1 1 36 36 LYS HB2 H 1 1.598 . . 2 . . . 30 K HB2 . 16463 1 399 . 1 1 36 36 LYS HB3 H 1 1.215 . . 2 . . . 30 K HB3 . 16463 1 400 . 1 1 36 36 LYS HD2 H 1 0.419 . . 2 . . . 30 K HD2 . 16463 1 401 . 1 1 36 36 LYS HD3 H 1 -0.011 . . 2 . . . 30 K HD3 . 16463 1 402 . 1 1 36 36 LYS HE2 H 1 2.102 . . 2 . . . 30 K HE2 . 16463 1 403 . 1 1 36 36 LYS HE3 H 1 2.102 . . 2 . . . 30 K HE3 . 16463 1 404 . 1 1 36 36 LYS HG2 H 1 0.812 . . 2 . . . 30 K HG2 . 16463 1 405 . 1 1 36 36 LYS HG3 H 1 0.812 . . 2 . . . 30 K HG3 . 16463 1 406 . 1 1 36 36 LYS H H 1 8.020 . . 1 . . . 30 K HN . 16463 1 407 . 1 1 36 36 LYS N N 15 118.954 . . 1 . . . 30 K N . 16463 1 408 . 1 1 37 37 ASN C C 13 176.308 . . . . . . 31 N C' . 16463 1 409 . 1 1 37 37 ASN CA C 13 53.053 . . 1 . . . 31 N CA . 16463 1 410 . 1 1 37 37 ASN CB C 13 42.375 . . 1 . . . 31 N CB . 16463 1 411 . 1 1 37 37 ASN HA H 1 5.470 . . 1 . . . 31 N HA . 16463 1 412 . 1 1 37 37 ASN HB2 H 1 2.848 . . 2 . . . 31 N HB2 . 16463 1 413 . 1 1 37 37 ASN HB3 H 1 2.141 . . 2 . . . 31 N HB3 . 16463 1 414 . 1 1 37 37 ASN H H 1 9.040 . . 1 . . . 31 N HN . 16463 1 415 . 1 1 37 37 ASN N N 15 121.006 . . 1 . . . 31 N N . 16463 1 416 . 1 1 38 38 TYR C C 13 172.806 . . . . . . 32 Y C' . 16463 1 417 . 1 1 38 38 TYR CA C 13 57.068 . . 1 . . . 32 Y CA . 16463 1 418 . 1 1 38 38 TYR CB C 13 35.403 . . 1 . . . 32 Y CB . 16463 1 419 . 1 1 38 38 TYR HA H 1 3.726 . . 1 . . . 32 Y HA . 16463 1 420 . 1 1 38 38 TYR HB2 H 1 2.900 . . 2 . . . 32 Y HB2 . 16463 1 421 . 1 1 38 38 TYR HB3 H 1 1.740 . . 2 . . . 32 Y HB3 . 16463 1 422 . 1 1 38 38 TYR H H 1 9.156 . . 1 . . . 32 Y HN . 16463 1 423 . 1 1 38 38 TYR N N 15 131.658 . . 1 . . . 32 Y N . 16463 1 424 . 1 1 39 39 LEU C C 13 175.401 . . . . . . 33 L C' . 16463 1 425 . 1 1 39 39 LEU CA C 13 51.365 . . 1 . . . 33 L CA . 16463 1 426 . 1 1 39 39 LEU CB C 13 45.689 . . 1 . . . 33 L CB . 16463 1 427 . 1 1 39 39 LEU CD2 C 13 22.604 . . . . . . 33 L CD . 16463 1 428 . 1 1 39 39 LEU CD1 C 13 22.604 . . . . . . 33 L CD . 16463 1 429 . 1 1 39 39 LEU CD2 C 13 22.341 . . 2 . . . 33 L CD2 . 16463 1 430 . 1 1 39 39 LEU CG C 13 25.338 . . 1 . . . 33 L CG . 16463 1 431 . 1 1 39 39 LEU HA H 1 4.674 . . 1 . . . 33 L HA . 16463 1 432 . 1 1 39 39 LEU HB2 H 1 0.806 . . 2 . . . 33 L HB2 . 16463 1 433 . 1 1 39 39 LEU HB3 H 1 0.472 . . 2 . . . 33 L HB3 . 16463 1 434 . 1 1 39 39 LEU HD11 H 1 0.097 . . 2 . . . 33 L HD1 . 16463 1 435 . 1 1 39 39 LEU HD12 H 1 0.097 . . 2 . . . 33 L HD1 . 16463 1 436 . 1 1 39 39 LEU HD13 H 1 0.097 . . 2 . . . 33 L HD1 . 16463 1 437 . 1 1 39 39 LEU HD21 H 1 -0.065 . . 2 . . . 33 L HD2 . 16463 1 438 . 1 1 39 39 LEU HD23 H 1 -0.065 . . 2 . . . 33 L HD2 . 16463 1 439 . 1 1 39 39 LEU HD22 H 1 -0.065 . . 2 . . . 33 L HD2 . 16463 1 440 . 1 1 39 39 LEU HG H 1 -0.416 . . 1 . . . 33 L HG . 16463 1 441 . 1 1 39 39 LEU H H 1 7.230 . . 1 . . . 33 L HN . 16463 1 442 . 1 1 39 39 LEU N N 15 125.207 . . 1 . . . 33 L N . 16463 1 443 . 1 1 40 40 ALA C C 13 175.238 . . . . . . 34 A C' . 16463 1 444 . 1 1 40 40 ALA CA C 13 49.497 . . 1 . . . 34 A CA . 16463 1 445 . 1 1 40 40 ALA CB C 13 23.811 . . 1 . . . 34 A CB . 16463 1 446 . 1 1 40 40 ALA HA H 1 5.390 . . 1 . . . 34 A HA . 16463 1 447 . 1 1 40 40 ALA HB3 H 1 1.345 . . 1 . . . 34 A HB . 16463 1 448 . 1 1 40 40 ALA HB2 H 1 1.345 . . 1 . . . 34 A HB . 16463 1 449 . 1 1 40 40 ALA HB1 H 1 1.345 . . 1 . . . 34 A HB . 16463 1 450 . 1 1 40 40 ALA H H 1 9.360 . . 1 . . . 34 A HN . 16463 1 451 . 1 1 40 40 ALA N N 15 130.417 . . 1 . . . 34 A N . 16463 1 452 . 1 1 41 41 TRP C C 13 175.604 . . . . . . 35 W C' . 16463 1 453 . 1 1 41 41 TRP CA C 13 56.009 . . 1 . . . 35 W CA . 16463 1 454 . 1 1 41 41 TRP CB C 13 33.575 . . 1 . . . 35 W CB . 16463 1 455 . 1 1 41 41 TRP HA H 1 5.627 . . 1 . . . 35 W HA . 16463 1 456 . 1 1 41 41 TRP HB2 H 1 3.156 . . 2 . . . 35 W HB2 . 16463 1 457 . 1 1 41 41 TRP HB3 H 1 2.782 . . 2 . . . 35 W HB3 . 16463 1 458 . 1 1 41 41 TRP H H 1 8.916 . . 1 . . . 35 W HN . 16463 1 459 . 1 1 41 41 TRP N N 15 117.533 . . 1 . . . 35 W N . 16463 1 460 . 1 1 42 42 TYR C C 13 174.433 . . . . . . 36 Y C' . 16463 1 461 . 1 1 42 42 TYR CA C 13 56.997 . . 1 . . . 36 Y CA . 16463 1 462 . 1 1 42 42 TYR CB C 13 43.352 . . 1 . . . 36 Y CB . 16463 1 463 . 1 1 42 42 TYR HA H 1 5.334 . . 1 . . . 36 Y HA . 16463 1 464 . 1 1 42 42 TYR HB2 H 1 2.698 . . 2 . . . 36 Y HB2 . 16463 1 465 . 1 1 42 42 TYR HB3 H 1 2.698 . . 2 . . . 36 Y HB3 . 16463 1 466 . 1 1 42 42 TYR H H 1 10.116 . . 1 . . . 36 Y HN . 16463 1 467 . 1 1 42 42 TYR N N 15 121.047 . . 1 . . . 36 Y N . 16463 1 468 . 1 1 43 43 GLN C C 13 173.808 . . . . . . 37 Q C' . 16463 1 469 . 1 1 43 43 GLN CA C 13 53.989 . . 1 . . . 37 Q CA . 16463 1 470 . 1 1 43 43 GLN CB C 13 34.623 . . 1 . . . 37 Q CB . 16463 1 471 . 1 1 43 43 GLN CG C 13 35.719 . . 1 . . . 37 Q CG . 16463 1 472 . 1 1 43 43 GLN HA H 1 4.397 . . 1 . . . 37 Q HA . 16463 1 473 . 1 1 43 43 GLN HB2 H 1 2.133 . . 2 . . . 37 Q HB2 . 16463 1 474 . 1 1 43 43 GLN HB3 H 1 2.133 . . 2 . . . 37 Q HB3 . 16463 1 475 . 1 1 43 43 GLN HG2 H 1 1.472 . . 2 . . . 37 Q HG2 . 16463 1 476 . 1 1 43 43 GLN HG3 H 1 1.472 . . 2 . . . 37 Q HG3 . 16463 1 477 . 1 1 43 43 GLN H H 1 9.448 . . 1 . . . 37 Q HN . 16463 1 478 . 1 1 43 43 GLN N N 15 123.091 . . 1 . . . 37 Q N . 16463 1 479 . 1 1 44 44 GLN C C 13 175.020 . . . . . . 38 Q C' . 16463 1 480 . 1 1 44 44 GLN CA C 13 54.636 . . 1 . . . 38 Q CA . 16463 1 481 . 1 1 44 44 GLN CB C 13 31.639 . . 1 . . . 38 Q CB . 16463 1 482 . 1 1 44 44 GLN HA H 1 4.892 . . 1 . . . 38 Q HA . 16463 1 483 . 1 1 44 44 GLN HB2 H 1 2.558 . . 2 . . . 38 Q HB . 16463 1 484 . 1 1 44 44 GLN HB3 H 1 2.558 . . 2 . . . 38 Q HB . 16463 1 485 . 1 1 44 44 GLN H H 1 9.687 . . 1 . . . 38 Q HN . 16463 1 486 . 1 1 44 44 GLN N N 15 130.646 . . 1 . . . 38 Q N . 16463 1 487 . 1 1 45 45 LYS CA C 13 55.264 . . 1 . . . 39 K CA . 16463 1 488 . 1 1 45 45 LYS CB C 13 31.610 . . 1 . . . 39 K CB . 16463 1 489 . 1 1 45 45 LYS CD C 13 29.371 . . 1 . . . 39 K CD . 16463 1 490 . 1 1 45 45 LYS CE C 13 41.865 . . 1 . . . 39 K CE . 16463 1 491 . 1 1 45 45 LYS CG C 13 26.575 . . 1 . . . 39 K CG . 16463 1 492 . 1 1 45 45 LYS HA H 1 4.583 . . 1 . . . 39 K HA . 16463 1 493 . 1 1 45 45 LYS HB2 H 1 2.007 . . 2 . . . 39 K HB2 . 16463 1 494 . 1 1 45 45 LYS HB3 H 1 1.412 . . 2 . . . 39 K HB3 . 16463 1 495 . 1 1 45 45 LYS HE2 H 1 3.125 . . 2 . . . 39 K HE2 . 16463 1 496 . 1 1 45 45 LYS HE3 H 1 2.930 . . 2 . . . 39 K HE3 . 16463 1 497 . 1 1 45 45 LYS HG2 H 1 1.386 . . 2 . . . 39 K HG2 . 16463 1 498 . 1 1 45 45 LYS HG3 H 1 1.386 . . 2 . . . 39 K HG3 . 16463 1 499 . 1 1 45 45 LYS H H 1 9.017 . . 1 . . . 39 K HN . 16463 1 500 . 1 1 45 45 LYS N N 15 133.005 . . 1 . . . 39 K N . 16463 1 501 . 1 1 46 46 PRO C C 13 178.624 . . . . . . 40 P C' . 16463 1 502 . 1 1 46 46 PRO CA C 13 64.219 . . 1 . . . 40 P CA . 16463 1 503 . 1 1 46 46 PRO CB C 13 31.650 . . 1 . . . 40 P CB . 16463 1 504 . 1 1 46 46 PRO CD C 13 50.528 . . 1 . . . 40 P CD . 16463 1 505 . 1 1 46 46 PRO CG C 13 27.945 . . 1 . . . 40 P CG . 16463 1 506 . 1 1 46 46 PRO HA H 1 4.461 . . 1 . . . 40 P HA . 16463 1 507 . 1 1 46 46 PRO HB2 H 1 2.378 . . 2 . . . 40 P HB2 . 16463 1 508 . 1 1 46 46 PRO HB3 H 1 1.976 . . 2 . . . 40 P HB3 . 16463 1 509 . 1 1 46 46 PRO HD2 H 1 3.931 . . 2 . . . 40 P HD2 . 16463 1 510 . 1 1 46 46 PRO HD3 H 1 3.681 . . 2 . . . 40 P HD3 . 16463 1 511 . 1 1 46 46 PRO HG2 H 1 2.206 . . 2 . . . 40 P HG2 . 16463 1 512 . 1 1 46 46 PRO HG3 H 1 2.091 . . 2 . . . 40 P HG3 . 16463 1 513 . 1 1 47 47 GLY C C 13 173.660 . . . . . . 41 G C' . 16463 1 514 . 1 1 47 47 GLY CA C 13 45.947 . . 1 . . . 41 G CA . 16463 1 515 . 1 1 47 47 GLY HA2 H 1 4.264 . . 2 . . . 41 G HA2 . 16463 1 516 . 1 1 47 47 GLY HA3 H 1 4.005 . . 2 . . . 41 G HA3 . 16463 1 517 . 1 1 47 47 GLY H H 1 9.015 . . 1 . . . 41 G HN . 16463 1 518 . 1 1 47 47 GLY N N 15 113.514 . . 1 . . . 41 G N . 16463 1 519 . 1 1 48 48 GLN CA C 13 53.203 . . 1 . . . 42 Q CA . 16463 1 520 . 1 1 48 48 GLN CB C 13 29.993 . . 1 . . . 42 Q CB . 16463 1 521 . 1 1 48 48 GLN CG C 13 32.919 . . 1 . . . 42 Q CG . 16463 1 522 . 1 1 48 48 GLN HA H 1 5.154 . . 1 . . . 42 Q HA . 16463 1 523 . 1 1 48 48 GLN HB2 H 1 2.177 . . 2 . . . 42 Q HB2 . 16463 1 524 . 1 1 48 48 GLN HB3 H 1 1.885 . . 2 . . . 42 Q HB3 . 16463 1 525 . 1 1 48 48 GLN HG2 H 1 2.353 . . 2 . . . 42 Q HG2 . 16463 1 526 . 1 1 48 48 GLN HG3 H 1 2.353 . . 2 . . . 42 Q HG3 . 16463 1 527 . 1 1 48 48 GLN H H 1 7.942 . . 1 . . . 42 Q HN . 16463 1 528 . 1 1 48 48 GLN N N 15 118.583 . . 1 . . . 42 Q N . 16463 1 529 . 1 1 49 49 PRO C C 13 175.796 . . . . . . 44 P C' . 16463 1 530 . 1 1 49 49 PRO CA C 13 62.439 . . 1 . . . 44 P CA . 16463 1 531 . 1 1 49 49 PRO CB C 13 31.015 . . 1 . . . 44 P CB . 16463 1 532 . 1 1 49 49 PRO CD C 13 48.607 . . 1 . . . 44 P CD . 16463 1 533 . 1 1 49 49 PRO CG C 13 26.983 . . 1 . . . 44 P CG . 16463 1 534 . 1 1 49 49 PRO HA H 1 4.331 . . 1 . . . 44 P HA . 16463 1 535 . 1 1 49 49 PRO HB2 H 1 1.782 . . 2 . . . 44 P HB2 . 16463 1 536 . 1 1 49 49 PRO HB3 H 1 1.571 . . 2 . . . 44 P HB3 . 16463 1 537 . 1 1 49 49 PRO HD2 H 1 2.539 . . 2 . . . 44 P HD2 . 16463 1 538 . 1 1 49 49 PRO HD3 H 1 2.194 . . 2 . . . 44 P HD3 . 16463 1 539 . 1 1 49 49 PRO HG2 H 1 1.382 . . 2 . . . 44 P HG2 . 16463 1 540 . 1 1 49 49 PRO HG3 H 1 1.246 . . 2 . . . 44 P HG3 . 16463 1 541 . 1 1 51 51 LYS C C 13 175.789 . . . . . . 45 K C' . 16463 1 542 . 1 1 51 51 LYS CA C 13 54.126 . . 1 . . . 45 K CA . 16463 1 543 . 1 1 51 51 LYS CB C 13 35.594 . . 1 . . . 45 K CB . 16463 1 544 . 1 1 51 51 LYS CD C 13 28.528 . . 1 . . . 45 K CD . 16463 1 545 . 1 1 51 51 LYS CE C 13 41.787 . . 1 . . . 45 K CE . 16463 1 546 . 1 1 51 51 LYS CG C 13 24.441 . . 1 . . . 45 K CG . 16463 1 547 . 1 1 51 51 LYS HA H 1 4.644 . . 1 . . . 45 K HA . 16463 1 548 . 1 1 51 51 LYS HB2 H 1 1.878 . . 2 . . . 45 K HB2 . 16463 1 549 . 1 1 51 51 LYS HB3 H 1 1.751 . . 2 . . . 45 K HB3 . 16463 1 550 . 1 1 51 51 LYS HD2 H 1 1.511 . . 2 . . . 45 K HD2 . 16463 1 551 . 1 1 51 51 LYS HD3 H 1 1.431 . . 2 . . . 45 K HD3 . 16463 1 552 . 1 1 51 51 LYS HE2 H 1 2.472 . . 2 . . . 45 K HE2 . 16463 1 553 . 1 1 51 51 LYS HE3 H 1 2.472 . . 2 . . . 45 K HE3 . 16463 1 554 . 1 1 51 51 LYS HG2 H 1 1.373 . . 2 . . . 45 K HG2 . 16463 1 555 . 1 1 51 51 LYS HG3 H 1 1.120 . . 2 . . . 45 K HG3 . 16463 1 556 . 1 1 51 51 LYS H H 1 8.832 . . 1 . . . 45 K HN . 16463 1 557 . 1 1 51 51 LYS N N 15 123.690 . . 1 . . . 45 K N . 16463 1 558 . 1 1 52 52 LEU C C 13 174.840 . . . . . . 46 L C' . 16463 1 559 . 1 1 52 52 LEU CA C 13 56.546 . . 1 . . . 46 L CA . 16463 1 560 . 1 1 52 52 LEU CB C 13 42.275 . . 1 . . . 46 L CB . 16463 1 561 . 1 1 52 52 LEU CD1 C 13 25.456 . . 2 . . . 46 L CD1 . 16463 1 562 . 1 1 52 52 LEU CD2 C 13 23.187 . . 2 . . . 46 L CD2 . 16463 1 563 . 1 1 52 52 LEU CG C 13 26.658 . . 1 . . . 46 L CG . 16463 1 564 . 1 1 52 52 LEU HA H 1 3.229 . . 1 . . . 46 L HA . 16463 1 565 . 1 1 52 52 LEU HB2 H 1 1.719 . . 2 . . . 46 L HB2 . 16463 1 566 . 1 1 52 52 LEU HB3 H 1 1.291 . . 2 . . . 46 L HB3 . 16463 1 567 . 1 1 52 52 LEU HD12 H 1 0.682 . . 2 . . . 46 L HD1 . 16463 1 568 . 1 1 52 52 LEU HD11 H 1 0.682 . . 2 . . . 46 L HD1 . 16463 1 569 . 1 1 52 52 LEU HD13 H 1 0.682 . . 2 . . . 46 L HD1 . 16463 1 570 . 1 1 52 52 LEU HD23 H 1 0.407 . . 2 . . . 46 L HD2 . 16463 1 571 . 1 1 52 52 LEU HD22 H 1 0.407 . . 2 . . . 46 L HD2 . 16463 1 572 . 1 1 52 52 LEU HD21 H 1 0.407 . . 2 . . . 46 L HD2 . 16463 1 573 . 1 1 52 52 LEU HG H 1 1.088 . . 1 . . . 46 L HG . 16463 1 574 . 1 1 52 52 LEU H H 1 8.953 . . 1 . . . 46 L HN . 16463 1 575 . 1 1 52 52 LEU N N 15 128.650 . . 1 . . . 46 L N . 16463 1 576 . 1 1 53 53 LEU C C 13 176.155 . . . . . . 47 L C' . 16463 1 577 . 1 1 53 53 LEU CA C 13 54.853 . . 1 . . . 47 L CA . 16463 1 578 . 1 1 53 53 LEU CB C 13 46.653 . . 1 . . . 47 L CB . 16463 1 579 . 1 1 53 53 LEU CD1 C 13 23.463 . . 2 . . . 47 L CD1 . 16463 1 580 . 1 1 53 53 LEU CD2 C 13 23.463 . . 2 . . . 47 L CD2 . 16463 1 581 . 1 1 53 53 LEU CG C 13 26.357 . . 1 . . . 47 L CG . 16463 1 582 . 1 1 53 53 LEU HA H 1 4.672 . . 1 . . . 47 L HA . 16463 1 583 . 1 1 53 53 LEU HB2 H 1 1.488 . . 2 . . . 47 L HB2 . 16463 1 584 . 1 1 53 53 LEU HB3 H 1 1.261 . . 2 . . . 47 L HB3 . 16463 1 585 . 1 1 53 53 LEU HD13 H 1 0.432 . . 2 . . . 47 L HD1 . 16463 1 586 . 1 1 53 53 LEU HD12 H 1 0.432 . . 2 . . . 47 L HD1 . 16463 1 587 . 1 1 53 53 LEU HD11 H 1 0.432 . . 2 . . . 47 L HD1 . 16463 1 588 . 1 1 53 53 LEU HD22 H 1 0.432 . . 2 . . . 47 L HD2 . 16463 1 589 . 1 1 53 53 LEU HD23 H 1 0.432 . . 2 . . . 47 L HD2 . 16463 1 590 . 1 1 53 53 LEU HD21 H 1 0.432 . . 2 . . . 47 L HD2 . 16463 1 591 . 1 1 53 53 LEU HG H 1 0.554 . . 1 . . . 47 L HG . 16463 1 592 . 1 1 53 53 LEU H H 1 9.008 . . 1 . . . 47 L HN . 16463 1 593 . 1 1 53 53 LEU N N 15 125.534 . . 1 . . . 47 L N . 16463 1 594 . 1 1 54 54 ILE C C 13 173.565 . . . . . . 48 I C' . 16463 1 595 . 1 1 54 54 ILE CA C 13 57.920 . . 1 . . . 48 I CA . 16463 1 596 . 1 1 54 54 ILE CB C 13 44.610 . . 1 . . . 48 I CB . 16463 1 597 . 1 1 54 54 ILE CD1 C 13 12.914 . . 1 . . . 48 I CD1 . 16463 1 598 . 1 1 54 54 ILE CG1 C 13 28.429 . . 1 . . . 48 I CG1 . 16463 1 599 . 1 1 54 54 ILE CG2 C 13 18.296 . . 1 . . . 48 I CG2 . 16463 1 600 . 1 1 54 54 ILE HA H 1 5.123 . . 1 . . . 48 I HA . 16463 1 601 . 1 1 54 54 ILE HB H 1 1.579 . . 1 . . . 48 I HB . 16463 1 602 . 1 1 54 54 ILE HD12 H 1 0.529 . . 1 . . . 48 I HD1 . 16463 1 603 . 1 1 54 54 ILE HD13 H 1 0.529 . . 1 . . . 48 I HD1 . 16463 1 604 . 1 1 54 54 ILE HD11 H 1 0.529 . . 1 . . . 48 I HD1 . 16463 1 605 . 1 1 54 54 ILE HG12 H 1 1.395 . . 2 . . . 48 I HG12 . 16463 1 606 . 1 1 54 54 ILE HG13 H 1 0.924 . . 2 . . . 48 I HG13 . 16463 1 607 . 1 1 54 54 ILE HG23 H 1 0.720 . . 1 . . . 48 I HG2 . 16463 1 608 . 1 1 54 54 ILE HG22 H 1 0.720 . . 1 . . . 48 I HG2 . 16463 1 609 . 1 1 54 54 ILE HG21 H 1 0.720 . . 1 . . . 48 I HG2 . 16463 1 610 . 1 1 54 54 ILE H H 1 7.350 . . 1 . . . 48 I HN . 16463 1 611 . 1 1 54 54 ILE N N 15 118.513 . . 1 . . . 48 I N . 16463 1 612 . 1 1 55 55 TYR C C 13 173.344 . . . . . . 49 Y C' . 16463 1 613 . 1 1 55 55 TYR CA C 13 55.975 . . 1 . . . 49 Y CA . 16463 1 614 . 1 1 55 55 TYR CB C 13 39.037 . . 1 . . . 49 Y CB . 16463 1 615 . 1 1 55 55 TYR HA H 1 5.359 . . 1 . . . 49 Y HA . 16463 1 616 . 1 1 55 55 TYR HB2 H 1 2.592 . . 2 . . . 49 Y HB2 . 16463 1 617 . 1 1 55 55 TYR HB3 H 1 2.592 . . 2 . . . 49 Y HB3 . 16463 1 618 . 1 1 55 55 TYR H H 1 9.381 . . 1 . . . 49 Y HN . 16463 1 619 . 1 1 55 55 TYR N N 15 123.390 . . 1 . . . 49 Y N . 16463 1 620 . 1 1 56 56 TRP C C 13 180.681 . . . . . . 50 W C' . 16463 1 621 . 1 1 56 56 TRP CA C 13 56.638 . . 1 . . . 50 W CA . 16463 1 622 . 1 1 56 56 TRP CB C 13 28.982 . . 1 . . . 50 W CB . 16463 1 623 . 1 1 56 56 TRP HA H 1 5.933 . . 1 . . . 50 W HA . 16463 1 624 . 1 1 56 56 TRP HB2 H 1 3.775 . . 2 . . . 50 W HB2 . 16463 1 625 . 1 1 56 56 TRP HB3 H 1 3.573 . . 2 . . . 50 W HB3 . 16463 1 626 . 1 1 56 56 TRP H H 1 7.654 . . 1 . . . 50 W HN . 16463 1 627 . 1 1 56 56 TRP N N 15 115.198 . . 1 . . . 50 W N . 16463 1 628 . 1 1 57 57 ALA C C 13 178.514 . . . . . . 51 A C' . 16463 1 629 . 1 1 57 57 ALA CA C 13 57.867 . . 1 . . . 51 A CA . 16463 1 630 . 1 1 57 57 ALA CB C 13 20.449 . . 1 . . . 51 A CB . 16463 1 631 . 1 1 57 57 ALA HA H 1 3.636 . . 1 . . . 51 A HA . 16463 1 632 . 1 1 57 57 ALA HB1 H 1 1.892 . . 1 . . . 51 A HB . 16463 1 633 . 1 1 57 57 ALA HB3 H 1 1.892 . . 1 . . . 51 A HB . 16463 1 634 . 1 1 57 57 ALA HB2 H 1 1.892 . . 1 . . . 51 A HB . 16463 1 635 . 1 1 57 57 ALA H H 1 9.185 . . 1 . . . 51 A HN . 16463 1 636 . 1 1 57 57 ALA N N 15 117.923 . . 1 . . . 51 A N . 16463 1 637 . 1 1 58 58 SER C C 13 175.179 . . . . . . 52 S C' . 16463 1 638 . 1 1 58 58 SER CA C 13 58.195 . . 1 . . . 52 S CA . 16463 1 639 . 1 1 58 58 SER CB C 13 66.467 . . 1 . . . 52 S CB . 16463 1 640 . 1 1 58 58 SER HA H 1 4.728 . . 1 . . . 52 S HA . 16463 1 641 . 1 1 58 58 SER HB2 H 1 4.261 . . 2 . . . 52 S HB2 . 16463 1 642 . 1 1 58 58 SER HB3 H 1 3.873 . . 2 . . . 52 S HB3 . 16463 1 643 . 1 1 58 58 SER H H 1 8.560 . . 1 . . . 52 S HN . 16463 1 644 . 1 1 58 58 SER N N 15 113.468 . . 1 . . . 52 S N . 16463 1 645 . 1 1 59 59 THR C C 13 172.528 . . . . . . 53 T C' . 16463 1 646 . 1 1 59 59 THR CA C 13 63.579 . . 1 . . . 53 T CA . 16463 1 647 . 1 1 59 59 THR CB C 13 69.361 . . 1 . . . 53 T CB . 16463 1 648 . 1 1 59 59 THR CG2 C 13 21.948 . . 1 . . . 53 T CG2 . 16463 1 649 . 1 1 59 59 THR HA H 1 4.369 . . 1 . . . 53 T HA . 16463 1 650 . 1 1 59 59 THR HB H 1 3.439 . . 1 . . . 53 T HB . 16463 1 651 . 1 1 59 59 THR HG21 H 1 0.944 . . . . . . 53 T HG2 . 16463 1 652 . 1 1 59 59 THR HG23 H 1 0.944 . . . . . . 53 T HG2 . 16463 1 653 . 1 1 59 59 THR HG22 H 1 0.944 . . . . . . 53 T HG2 . 16463 1 654 . 1 1 59 59 THR H H 1 9.302 . . 1 . . . 53 T HN . 16463 1 655 . 1 1 59 59 THR N N 15 124.905 . . 1 . . . 53 T N . 16463 1 656 . 1 1 60 60 ARG C C 13 176.917 . . . . . . 54 R C' . 16463 1 657 . 1 1 60 60 ARG CA C 13 56.804 . . 1 . . . 54 R CA . 16463 1 658 . 1 1 60 60 ARG CB C 13 31.842 . . 1 . . . 54 R CB . 16463 1 659 . 1 1 60 60 ARG CD C 13 43.531 . . 1 . . . 54 R CD . 16463 1 660 . 1 1 60 60 ARG CG C 13 29.211 . . 1 . . . 54 R CG . 16463 1 661 . 1 1 60 60 ARG HA H 1 4.481 . . 1 . . . 54 R HA . 16463 1 662 . 1 1 60 60 ARG HB2 H 1 1.842 . . 2 . . . 54 R HB2 . 16463 1 663 . 1 1 60 60 ARG HB3 H 1 1.842 . . 2 . . . 54 R HB3 . 16463 1 664 . 1 1 60 60 ARG HD2 H 1 3.685 . . 2 . . . 54 R HD2 . 16463 1 665 . 1 1 60 60 ARG HD3 H 1 3.685 . . 2 . . . 54 R HD3 . 16463 1 666 . 1 1 60 60 ARG HG2 H 1 1.708 . . 2 . . . 54 R HG2 . 16463 1 667 . 1 1 60 60 ARG HG3 H 1 1.467 . . 2 . . . 54 R HG3 . 16463 1 668 . 1 1 60 60 ARG H H 1 8.892 . . 1 . . . 54 R HN . 16463 1 669 . 1 1 60 60 ARG N N 15 128.554 . . 1 . . . 54 R N . 16463 1 670 . 1 1 61 61 GLU C C 13 175.832 . . . . . . 55 E C' . 16463 1 671 . 1 1 61 61 GLU CA C 13 55.366 . . 1 . . . 55 E CA . 16463 1 672 . 1 1 61 61 GLU CB C 13 30.333 . . 1 . . . 55 E CB . 16463 1 673 . 1 1 61 61 GLU CG C 13 35.648 . . 1 . . . 55 E CG . 16463 1 674 . 1 1 61 61 GLU HA H 1 4.832 . . 1 . . . 55 E HA . 16463 1 675 . 1 1 61 61 GLU HB2 H 1 1.910 . . 2 . . . 55 E HB2 . 16463 1 676 . 1 1 61 61 GLU HB3 H 1 1.666 . . 2 . . . 55 E HB3 . 16463 1 677 . 1 1 61 61 GLU HG2 H 1 2.687 . . 2 . . . 55 E HG2 . 16463 1 678 . 1 1 61 61 GLU HG3 H 1 2.225 . . 2 . . . 55 E HG3 . 16463 1 679 . 1 1 61 61 GLU H H 1 8.115 . . 1 . . . 55 E HN . 16463 1 680 . 1 1 61 61 GLU N N 15 125.534 . . 1 . . . 55 E N . 16463 1 681 . 1 1 62 62 SER C C 13 176.005 . . . . . . 56 S C' . 16463 1 682 . 1 1 62 62 SER CA C 13 60.241 . . 1 . . . 56 S CA . 16463 1 683 . 1 1 62 62 SER CB C 13 63.156 . . 1 . . . 56 S CB . 16463 1 684 . 1 1 62 62 SER HA H 1 4.250 . . 1 . . . 56 S HA . 16463 1 685 . 1 1 62 62 SER HB2 H 1 3.898 . . 2 . . . 56 S HB2 . 16463 1 686 . 1 1 62 62 SER HB3 H 1 3.898 . . 2 . . . 56 S HB3 . 16463 1 687 . 1 1 62 62 SER H H 1 9.336 . . 1 . . . 56 S HN . 16463 1 688 . 1 1 62 62 SER N N 15 121.977 . . 1 . . . 56 S N . 16463 1 689 . 1 1 63 63 GLY C C 13 174.300 . . . . . . 57 G C' . 16463 1 690 . 1 1 63 63 GLY CA C 13 45.295 . . 1 . . . 57 G CA . 16463 1 691 . 1 1 63 63 GLY HA2 H 1 4.223 . . 2 . . . 57 G HA2 . 16463 1 692 . 1 1 63 63 GLY HA3 H 1 3.715 . . 2 . . . 57 G HA3 . 16463 1 693 . 1 1 63 63 GLY H H 1 8.888 . . 1 . . . 57 G HN . 16463 1 694 . 1 1 63 63 GLY N N 15 115.600 . . 1 . . . 57 G N . 16463 1 695 . 1 1 64 64 VAL CA C 13 60.567 . . 1 . . . 58 V CA . 16463 1 696 . 1 1 64 64 VAL CB C 13 32.965 . . 1 . . . 58 V CB . 16463 1 697 . 1 1 64 64 VAL CG1 C 13 23.111 . . 2 . . . 58 V CG1 . 16463 1 698 . 1 1 64 64 VAL CG2 C 13 20.099 . . 2 . . . 58 V CG2 . 16463 1 699 . 1 1 64 64 VAL HA H 1 4.289 . . 1 . . . 58 V HA . 16463 1 700 . 1 1 64 64 VAL HB H 1 2.274 . . 1 . . . 58 V HB . 16463 1 701 . 1 1 64 64 VAL HG13 H 1 1.102 . . 2 . . . 58 V HG1 . 16463 1 702 . 1 1 64 64 VAL HG11 H 1 1.102 . . 2 . . . 58 V HG1 . 16463 1 703 . 1 1 64 64 VAL HG12 H 1 1.102 . . 2 . . . 58 V HG1 . 16463 1 704 . 1 1 64 64 VAL HG21 H 1 0.969 . . 2 . . . 58 V HG2 . 16463 1 705 . 1 1 64 64 VAL HG22 H 1 0.969 . . 2 . . . 58 V HG2 . 16463 1 706 . 1 1 64 64 VAL HG23 H 1 0.969 . . 2 . . . 58 V HG2 . 16463 1 707 . 1 1 64 64 VAL H H 1 7.622 . . 1 . . . 58 V HN . 16463 1 708 . 1 1 64 64 VAL N N 15 125.765 . . 1 . . . 58 V N . 16463 1 709 . 1 1 65 65 PRO C C 13 176.591 . . . . . . 59 P C' . 16463 1 710 . 1 1 65 65 PRO CA C 13 63.376 . . 1 . . . 59 P CA . 16463 1 711 . 1 1 65 65 PRO CB C 13 33.764 . . 1 . . . 59 P CB . 16463 1 712 . 1 1 65 65 PRO CD C 13 51.687 . . 1 . . . 59 P CD . 16463 1 713 . 1 1 65 65 PRO CG C 13 27.741 . . 1 . . . 59 P CG . 16463 1 714 . 1 1 65 65 PRO HA H 1 4.626 . . 1 . . . 59 P HA . 16463 1 715 . 1 1 65 65 PRO HB2 H 1 2.674 . . 2 . . . 59 P HB2 . 16463 1 716 . 1 1 65 65 PRO HB3 H 1 2.174 . . 2 . . . 59 P HB3 . 16463 1 717 . 1 1 65 65 PRO HD2 H 1 4.181 . . 2 . . . 59 P HD2 . 16463 1 718 . 1 1 65 65 PRO HD3 H 1 3.801 . . 2 . . . 59 P HD3 . 16463 1 719 . 1 1 65 65 PRO HG2 H 1 2.279 . . 2 . . . 59 P HG2 . 16463 1 720 . 1 1 65 65 PRO HG3 H 1 2.279 . . 2 . . . 59 P HG3 . 16463 1 721 . 1 1 66 66 ASP C C 13 176.247 . . . . . . 60 D C' . 16463 1 722 . 1 1 66 66 ASP CA C 13 55.845 . . 1 . . . 60 D CA . 16463 1 723 . 1 1 66 66 ASP CB C 13 39.875 . . 1 . . . 60 D CB . 16463 1 724 . 1 1 66 66 ASP HA H 1 4.169 . . 1 . . . 60 D HA . 16463 1 725 . 1 1 66 66 ASP HB2 H 1 2.899 . . 2 . . . 60 D HB2 . 16463 1 726 . 1 1 66 66 ASP HB3 H 1 2.646 . . 2 . . . 60 D HB3 . 16463 1 727 . 1 1 66 66 ASP H H 1 8.541 . . 1 . . . 60 D HN . 16463 1 728 . 1 1 66 66 ASP N N 15 120.001 . . 1 . . . 60 D N . 16463 1 729 . 1 1 67 67 ARG C C 13 176.080 . . . . . . 61 R C' . 16463 1 730 . 1 1 67 67 ARG CA C 13 56.839 . . 1 . . . 61 R CA . 16463 1 731 . 1 1 67 67 ARG CB C 13 29.354 . . 1 . . . 61 R CB . 16463 1 732 . 1 1 67 67 ARG CD C 13 42.290 . . 1 . . . 61 R CD . 16463 1 733 . 1 1 67 67 ARG HA H 1 4.235 . . 1 . . . 61 R HA . 16463 1 734 . 1 1 67 67 ARG H H 1 7.078 . . 1 . . . 61 R HN . 16463 1 735 . 1 1 67 67 ARG N N 15 114.872 . . 1 . . . 61 R N . 16463 1 736 . 1 1 68 68 PHE C C 13 174.622 . . . . . . 62 F C' . 16463 1 737 . 1 1 68 68 PHE CA C 13 58.091 . . 1 . . . 62 F CA . 16463 1 738 . 1 1 68 68 PHE CB C 13 40.253 . . 1 . . . 62 F CB . 16463 1 739 . 1 1 68 68 PHE HA H 1 4.815 . . 1 . . . 62 F HA . 16463 1 740 . 1 1 68 68 PHE HB2 H 1 3.049 . . 2 . . . 62 F HB2 . 16463 1 741 . 1 1 68 68 PHE HB3 H 1 2.419 . . 2 . . . 62 F HB3 . 16463 1 742 . 1 1 68 68 PHE H H 1 7.772 . . 1 . . . 62 F HN . 16463 1 743 . 1 1 68 68 PHE N N 15 121.390 . . 1 . . . 62 F N . 16463 1 744 . 1 1 69 69 SER C C 13 172.856 . . . . . . 63 S C' . 16463 1 745 . 1 1 69 69 SER CA C 13 57.086 . . 1 . . . 63 S CA . 16463 1 746 . 1 1 69 69 SER CB C 13 65.540 . . 1 . . . 63 S CB . 16463 1 747 . 1 1 69 69 SER HA H 1 4.783 . . 1 . . . 63 S HA . 16463 1 748 . 1 1 69 69 SER HB2 H 1 3.713 . . 2 . . . 63 S HB2 . 16463 1 749 . 1 1 69 69 SER HB3 H 1 3.713 . . 2 . . . 63 S HB3 . 16463 1 750 . 1 1 69 69 SER H H 1 8.950 . . 1 . . . 63 S HN . 16463 1 751 . 1 1 69 69 SER N N 15 116.265 . . 1 . . . 63 S N . 16463 1 752 . 1 1 70 70 GLY C C 13 172.709 . . . . . . 64 G C' . 16463 1 753 . 1 1 70 70 GLY CA C 13 43.834 . . 1 . . . 64 G CA . 16463 1 754 . 1 1 70 70 GLY HA2 H 1 5.305 . . 2 . . . 64 G HA2 . 16463 1 755 . 1 1 70 70 GLY HA3 H 1 3.946 . . 2 . . . 64 G HA3 . 16463 1 756 . 1 1 70 70 GLY H H 1 9.210 . . 1 . . . 64 G HN . 16463 1 757 . 1 1 70 70 GLY N N 15 113.956 . . 1 . . . 64 G N . 16463 1 758 . 1 1 71 71 SER C C 13 174.502 . . . . . . 65 S C' . 16463 1 759 . 1 1 71 71 SER CA C 13 57.066 . . 1 . . . 65 S CA . 16463 1 760 . 1 1 71 71 SER CB C 13 66.257 . . 1 . . . 65 S CB . 16463 1 761 . 1 1 71 71 SER HA H 1 4.962 . . 1 . . . 65 S HA . 16463 1 762 . 1 1 71 71 SER HB2 H 1 3.961 . . 2 . . . 65 S HB2 . 16463 1 763 . 1 1 71 71 SER HB3 H 1 3.788 . . 2 . . . 65 S HB3 . 16463 1 764 . 1 1 71 71 SER H H 1 9.239 . . 1 . . . 65 S HN . 16463 1 765 . 1 1 71 71 SER N N 15 117.231 . . 1 . . . 65 S N . 16463 1 766 . 1 1 72 72 GLY C C 13 172.340 . . . . . . 66 G C' . 16463 1 767 . 1 1 72 72 GLY CA C 13 44.763 . . 1 . . . 66 G CA . 16463 1 768 . 1 1 72 72 GLY HA2 H 1 5.256 . . 2 . . . 66 G HA2 . 16463 1 769 . 1 1 72 72 GLY HA3 H 1 3.718 . . 2 . . . 66 G HA3 . 16463 1 770 . 1 1 72 72 GLY H H 1 8.520 . . 1 . . . 66 G HN . 16463 1 771 . 1 1 72 72 GLY N N 15 112.053 . . 1 . . . 66 G N . 16463 1 772 . 1 1 73 73 SER C C 13 174.838 . . . . . . 67 S C' . 16463 1 773 . 1 1 73 73 SER CA C 13 57.665 . . 1 . . . 67 S CA . 16463 1 774 . 1 1 73 73 SER CB C 13 64.401 . . 1 . . . 67 S CB . 16463 1 775 . 1 1 73 73 SER HA H 1 4.376 . . 1 . . . 67 S HA . 16463 1 776 . 1 1 73 73 SER HB2 H 1 3.831 . . 2 . . . 67 S HB2 . 16463 1 777 . 1 1 73 73 SER HB3 H 1 3.574 . . 2 . . . 67 S HB3 . 16463 1 778 . 1 1 73 73 SER H H 1 7.085 . . 1 . . . 67 S HN . 16463 1 779 . 1 1 73 73 SER N N 15 109.293 . . 1 . . . 67 S N . 16463 1 780 . 1 1 74 74 GLY C C 13 171.424 . . . . . . 68 G C' . 16463 1 781 . 1 1 74 74 GLY CA C 13 48.705 . . 1 . . . 68 G CA . 16463 1 782 . 1 1 74 74 GLY HA2 H 1 4.255 . . 2 . . . 68 G HA2 . 16463 1 783 . 1 1 74 74 GLY HA3 H 1 3.617 . . 2 . . . 68 G HA3 . 16463 1 784 . 1 1 74 74 GLY H H 1 9.017 . . 1 . . . 68 G HN . 16463 1 785 . 1 1 74 74 GLY N N 15 114.748 . . 1 . . . 68 G N . 16463 1 786 . 1 1 75 75 THR C C 13 173.674 . . . . . . 69 T C' . 16463 1 787 . 1 1 75 75 THR CA C 13 60.546 . . 1 . . . 69 T CA . 16463 1 788 . 1 1 75 75 THR CB C 13 71.596 . . 1 . . . 69 T CB . 16463 1 789 . 1 1 75 75 THR CG2 C 13 20.200 . . 1 . . . 69 T CG2 . 16463 1 790 . 1 1 75 75 THR HA H 1 5.189 . . 1 . . . 69 T HA . 16463 1 791 . 1 1 75 75 THR HB H 1 4.752 . . 1 . . . 69 T HB . 16463 1 792 . 1 1 75 75 THR HG21 H 1 0.841 . . . . . . 69 T HG2 . 16463 1 793 . 1 1 75 75 THR HG23 H 1 0.841 . . . . . . 69 T HG2 . 16463 1 794 . 1 1 75 75 THR HG22 H 1 0.841 . . . . . . 69 T HG2 . 16463 1 795 . 1 1 75 75 THR H H 1 7.836 . . 1 . . . 69 T HN . 16463 1 796 . 1 1 75 75 THR N N 15 115.620 . . 1 . . . 69 T N . 16463 1 797 . 1 1 76 76 ASP C C 13 173.419 . . . . . . 70 D C' . 16463 1 798 . 1 1 76 76 ASP CA C 13 54.128 . . 1 . . . 70 D CA . 16463 1 799 . 1 1 76 76 ASP CB C 13 43.759 . . 1 . . . 70 D CB . 16463 1 800 . 1 1 76 76 ASP HA H 1 5.259 . . 1 . . . 70 D HA . 16463 1 801 . 1 1 76 76 ASP HB3 H 1 2.436 . . 2 . . . 70 D HB . 16463 1 802 . 1 1 76 76 ASP HB2 H 1 2.436 . . 2 . . . 70 D HB . 16463 1 803 . 1 1 76 76 ASP H H 1 6.567 . . 1 . . . 70 D HN . 16463 1 804 . 1 1 76 76 ASP N N 15 122.235 . . 1 . . . 70 D N . 16463 1 805 . 1 1 77 77 PHE C C 13 175.808 . . . . . . 71 F C' . 16463 1 806 . 1 1 77 77 PHE CA C 13 57.393 . . 1 . . . 71 F CA . 16463 1 807 . 1 1 77 77 PHE CB C 13 43.294 . . 1 . . . 71 F CB . 16463 1 808 . 1 1 77 77 PHE HA H 1 5.356 . . 1 . . . 71 F HA . 16463 1 809 . 1 1 77 77 PHE HB2 H 1 2.666 . . 2 . . . 71 F HB2 . 16463 1 810 . 1 1 77 77 PHE HB3 H 1 2.666 . . 2 . . . 71 F HB3 . 16463 1 811 . 1 1 77 77 PHE H H 1 8.973 . . 1 . . . 71 F HN . 16463 1 812 . 1 1 77 77 PHE N N 15 122.379 . . 1 . . . 71 F N . 16463 1 813 . 1 1 78 78 THR C C 13 172.010 . . . . . . 72 T C' . 16463 1 814 . 1 1 78 78 THR CA C 13 61.466 . . 1 . . . 72 T CA . 16463 1 815 . 1 1 78 78 THR CB C 13 73.288 . . 1 . . . 72 T CB . 16463 1 816 . 1 1 78 78 THR CG2 C 13 22.120 . . 1 . . . 72 T CG2 . 16463 1 817 . 1 1 78 78 THR HA H 1 5.540 . . 1 . . . 72 T HA . 16463 1 818 . 1 1 78 78 THR HB H 1 3.761 . . 1 . . . 72 T HB . 16463 1 819 . 1 1 78 78 THR HG23 H 1 1.059 . . . . . . 72 T HG2 . 16463 1 820 . 1 1 78 78 THR HG21 H 1 1.059 . . . . . . 72 T HG2 . 16463 1 821 . 1 1 78 78 THR HG22 H 1 1.059 . . . . . . 72 T HG2 . 16463 1 822 . 1 1 78 78 THR H H 1 8.801 . . 1 . . . 72 T HN . 16463 1 823 . 1 1 78 78 THR N N 15 117.777 . . 1 . . . 72 T N . 16463 1 824 . 1 1 79 79 LEU C C 13 174.195 . . . . . . 73 L C' . 16463 1 825 . 1 1 79 79 LEU CA C 13 53.189 . . 1 . . . 73 L CA . 16463 1 826 . 1 1 79 79 LEU CB C 13 41.120 . . 1 . . . 73 L CB . 16463 1 827 . 1 1 79 79 LEU CD1 C 13 23.512 . . 2 . . . 73 L CD1 . 16463 1 828 . 1 1 79 79 LEU CD2 C 13 23.512 . . 2 . . . 73 L CD2 . 16463 1 829 . 1 1 79 79 LEU CG C 13 26.477 . . 1 . . . 73 L CG . 16463 1 830 . 1 1 79 79 LEU HA H 1 4.446 . . 1 . . . 73 L HA . 16463 1 831 . 1 1 79 79 LEU HB2 H 1 0.354 . . 2 . . . 73 L HB2 . 16463 1 832 . 1 1 79 79 LEU HB3 H 1 0.354 . . 2 . . . 73 L HB3 . 16463 1 833 . 1 1 79 79 LEU HD12 H 1 0.245 . . 2 . . . 73 L HD1 . 16463 1 834 . 1 1 79 79 LEU HD11 H 1 0.245 . . 2 . . . 73 L HD1 . 16463 1 835 . 1 1 79 79 LEU HD13 H 1 0.245 . . 2 . . . 73 L HD1 . 16463 1 836 . 1 1 79 79 LEU HD22 H 1 0.245 . . 2 . . . 73 L HD2 . 16463 1 837 . 1 1 79 79 LEU HD21 H 1 0.245 . . 2 . . . 73 L HD2 . 16463 1 838 . 1 1 79 79 LEU HD23 H 1 0.245 . . 2 . . . 73 L HD2 . 16463 1 839 . 1 1 79 79 LEU HG H 1 0.159 . . 1 . . . 73 L HG . 16463 1 840 . 1 1 79 79 LEU H H 1 8.840 . . 1 . . . 73 L HN . 16463 1 841 . 1 1 79 79 LEU N N 15 130.301 . . 1 . . . 73 L N . 16463 1 842 . 1 1 80 80 THR C C 13 173.287 . . . . . . 74 T C' . 16463 1 843 . 1 1 80 80 THR CA C 13 61.078 . . 1 . . . 74 T CA . 16463 1 844 . 1 1 80 80 THR CB C 13 70.608 . . 1 . . . 74 T CB . 16463 1 845 . 1 1 80 80 THR CG2 C 13 20.821 . . 1 . . . 74 T CG2 . 16463 1 846 . 1 1 80 80 THR HA H 1 5.010 . . 1 . . . 74 T HA . 16463 1 847 . 1 1 80 80 THR HB H 1 3.695 . . 1 . . . 74 T HB . 16463 1 848 . 1 1 80 80 THR HG21 H 1 0.909 . . . . . . 74 T HG2 . 16463 1 849 . 1 1 80 80 THR HG23 H 1 0.909 . . . . . . 74 T HG2 . 16463 1 850 . 1 1 80 80 THR HG22 H 1 0.909 . . . . . . 74 T HG2 . 16463 1 851 . 1 1 80 80 THR H H 1 8.935 . . 1 . . . 74 T HN . 16463 1 852 . 1 1 80 80 THR N N 15 123.674 . . 1 . . . 74 T N . 16463 1 853 . 1 1 81 81 ILE C C 13 176.306 . . . . . . 75 I C' . 16463 1 854 . 1 1 81 81 ILE CA C 13 59.907 . . 1 . . . 75 I CA . 16463 1 855 . 1 1 81 81 ILE CB C 13 39.198 . . 1 . . . 75 I CB . 16463 1 856 . 1 1 81 81 ILE CD1 C 13 14.009 . . 1 . . . 75 I CD1 . 16463 1 857 . 1 1 81 81 ILE CG1 C 13 26.658 . . 1 . . . 75 I CG1 . 16463 1 858 . 1 1 81 81 ILE CG2 C 13 17.359 . . 1 . . . 75 I CG2 . 16463 1 859 . 1 1 81 81 ILE HA H 1 4.308 . . 1 . . . 75 I HA . 16463 1 860 . 1 1 81 81 ILE HB H 1 1.345 . . 1 . . . 75 I HB . 16463 1 861 . 1 1 81 81 ILE HD12 H 1 0.225 . . 1 . . . 75 I HD1 . 16463 1 862 . 1 1 81 81 ILE HD13 H 1 0.225 . . 1 . . . 75 I HD1 . 16463 1 863 . 1 1 81 81 ILE HD11 H 1 0.225 . . 1 . . . 75 I HD1 . 16463 1 864 . 1 1 81 81 ILE HG12 H 1 0.915 . . 2 . . . 75 I HG12 . 16463 1 865 . 1 1 81 81 ILE HG13 H 1 0.273 . . 2 . . . 75 I HG13 . 16463 1 866 . 1 1 81 81 ILE HG23 H 1 0.107 . . 1 . . . 75 I HG2 . 16463 1 867 . 1 1 81 81 ILE HG21 H 1 0.107 . . 1 . . . 75 I HG2 . 16463 1 868 . 1 1 81 81 ILE HG22 H 1 0.107 . . 1 . . . 75 I HG2 . 16463 1 869 . 1 1 81 81 ILE H H 1 8.861 . . 1 . . . 75 I HN . 16463 1 870 . 1 1 81 81 ILE N N 15 128.216 . . 1 . . . 75 I N . 16463 1 871 . 1 1 82 82 SER C C 13 173.397 . . . . . . 76 S C' . 16463 1 872 . 1 1 82 82 SER CA C 13 60.312 . . 1 . . . 76 S CA . 16463 1 873 . 1 1 82 82 SER CB C 13 63.142 . . 1 . . . 76 S CB . 16463 1 874 . 1 1 82 82 SER HA H 1 3.941 . . 1 . . . 76 S HA . 16463 1 875 . 1 1 82 82 SER HB2 H 1 3.757 . . 2 . . . 76 S HB2 . 16463 1 876 . 1 1 82 82 SER HB3 H 1 3.757 . . 2 . . . 76 S HB3 . 16463 1 877 . 1 1 82 82 SER H H 1 8.853 . . 1 . . . 76 S HN . 16463 1 878 . 1 1 82 82 SER N N 15 122.381 . . 1 . . . 76 S N . 16463 1 879 . 1 1 83 83 SER C C 13 173.846 . . . . . . 77 S C' . 16463 1 880 . 1 1 83 83 SER CA C 13 56.446 . . 1 . . . 77 S CA . 16463 1 881 . 1 1 83 83 SER CB C 13 62.675 . . 1 . . . 77 S CB . 16463 1 882 . 1 1 83 83 SER HA H 1 3.728 . . 1 . . . 77 S HA . 16463 1 883 . 1 1 83 83 SER HB2 H 1 3.607 . . 2 . . . 77 S HB2 . 16463 1 884 . 1 1 83 83 SER HB3 H 1 3.521 . . 2 . . . 77 S HB3 . 16463 1 885 . 1 1 83 83 SER H H 1 6.643 . . 1 . . . 77 S HN . 16463 1 886 . 1 1 83 83 SER N N 15 114.344 . . 1 . . . 77 S N . 16463 1 887 . 1 1 84 84 LEU C C 13 177.096 . . . . . . 78 L C' . 16463 1 888 . 1 1 84 84 LEU CA C 13 57.580 . . 1 . . . 78 L CA . 16463 1 889 . 1 1 84 84 LEU CB C 13 42.644 . . 1 . . . 78 L CB . 16463 1 890 . 1 1 84 84 LEU CG C 13 26.907 . . 1 . . . 78 L CG . 16463 1 891 . 1 1 84 84 LEU CD1 C 13 26.907 . . 2 . . . 78 L CD1 . 16463 1 892 . 1 1 84 84 LEU CD2 C 13 26.907 . . 2 . . . 78 L CD2 . 16463 1 893 . 1 1 84 84 LEU HA H 1 3.788 . . 1 . . . 78 L HA . 16463 1 894 . 1 1 84 84 LEU HB2 H 1 1.663 . . 2 . . . 78 L HB2 . 16463 1 895 . 1 1 84 84 LEU HB3 H 1 1.395 . . 2 . . . 78 L HB3 . 16463 1 896 . 1 1 84 84 LEU HD11 H 1 0.600 . . 4 . . . 78 L HD1 . 16463 1 897 . 1 1 84 84 LEU HD12 H 1 0.600 . . 4 . . . 78 L HD1 . 16463 1 898 . 1 1 84 84 LEU HD13 H 1 0.600 . . 4 . . . 78 L HD1 . 16463 1 899 . 1 1 84 84 LEU HD23 H 1 0.600 . . 4 . . . 78 L HD2 . 16463 1 900 . 1 1 84 84 LEU HD22 H 1 0.600 . . 4 . . . 78 L HD2 . 16463 1 901 . 1 1 84 84 LEU HD21 H 1 0.600 . . 4 . . . 78 L HD2 . 16463 1 902 . 1 1 84 84 LEU HG H 1 0.777 . . 4 . . . 78 L HG . 16463 1 903 . 1 1 84 84 LEU H H 1 8.527 . . 1 . . . 78 L HN . 16463 1 904 . 1 1 84 84 LEU N N 15 126.510 . . 1 . . . 78 L N . 16463 1 905 . 1 1 85 85 GLN C C 13 176.708 . . . . . . 79 Q C' . 16463 1 906 . 1 1 85 85 GLN CA C 13 53.264 . . 1 . . . 79 Q CA . 16463 1 907 . 1 1 85 85 GLN CB C 13 31.198 . . 1 . . . 79 Q CB . 16463 1 908 . 1 1 85 85 GLN CG C 13 33.526 . . 1 . . . 79 Q CG . 16463 1 909 . 1 1 85 85 GLN HA H 1 4.623 . . 1 . . . 79 Q HA . 16463 1 910 . 1 1 85 85 GLN HB2 H 1 2.450 . . 2 . . . 79 Q HB2 . 16463 1 911 . 1 1 85 85 GLN HB3 H 1 1.705 . . 2 . . . 79 Q HB3 . 16463 1 912 . 1 1 85 85 GLN HE21 H 1 7.273 . . 2 . . . 79 Q HE21 . 16463 1 913 . 1 1 85 85 GLN HE22 H 1 6.816 . . 2 . . . 79 Q HE22 . 16463 1 914 . 1 1 85 85 GLN HG2 H 1 2.469 . . 2 . . . 79 Q HG2 . 16463 1 915 . 1 1 85 85 GLN HG3 H 1 2.307 . . 2 . . . 79 Q HG3 . 16463 1 916 . 1 1 85 85 GLN H H 1 9.039 . . 1 . . . 79 Q HN . 16463 1 917 . 1 1 85 85 GLN N N 15 127.065 . . 1 . . . 79 Q N . 16463 1 918 . 1 1 85 85 GLN NE2 N 15 115.010 . . 1 . . . 79 Q NE2 . 16463 1 919 . 1 1 86 86 ALA C C 13 180.128 . . . . . . 80 A C' . 16463 1 920 . 1 1 86 86 ALA CA C 13 55.945 . . 1 . . . 80 A CA . 16463 1 921 . 1 1 86 86 ALA CB C 13 17.613 . . 1 . . . 80 A CB . 16463 1 922 . 1 1 86 86 ALA HA H 1 3.880 . . 1 . . . 80 A HA . 16463 1 923 . 1 1 86 86 ALA HB2 H 1 1.474 . . 1 . . . 80 A HB . 16463 1 924 . 1 1 86 86 ALA HB3 H 1 1.474 . . 1 . . . 80 A HB . 16463 1 925 . 1 1 86 86 ALA HB1 H 1 1.474 . . 1 . . . 80 A HB . 16463 1 926 . 1 1 86 86 ALA H H 1 9.002 . . 1 . . . 80 A HN . 16463 1 927 . 1 1 86 86 ALA N N 15 125.743 . . 1 . . . 80 A N . 16463 1 928 . 1 1 87 87 GLU C C 13 175.978 . . . . . . 81 E C' . 16463 1 929 . 1 1 87 87 GLU CA C 13 57.580 . . 1 . . . 81 E CA . 16463 1 930 . 1 1 87 87 GLU CB C 13 28.692 . . 1 . . . 81 E CB . 16463 1 931 . 1 1 87 87 GLU CG C 13 35.723 . . 1 . . . 81 E CG . 16463 1 932 . 1 1 87 87 GLU HA H 1 4.345 . . 1 . . . 81 E HA . 16463 1 933 . 1 1 87 87 GLU HB2 H 1 2.167 . . 2 . . . 81 E HB2 . 16463 1 934 . 1 1 87 87 GLU HB3 H 1 2.111 . . 2 . . . 81 E HB3 . 16463 1 935 . 1 1 87 87 GLU HG2 H 1 2.254 . . 2 . . . 81 E HG2 . 16463 1 936 . 1 1 87 87 GLU HG3 H 1 2.254 . . 2 . . . 81 E HG3 . 16463 1 937 . 1 1 87 87 GLU H H 1 9.002 . . 1 . . . 81 E HN . 16463 1 938 . 1 1 87 87 GLU N N 15 114.950 . . 1 . . . 81 E N . 16463 1 939 . 1 1 88 88 ASP C C 13 177.501 . . . . . . 82 D C' . 16463 1 940 . 1 1 88 88 ASP CA C 13 54.448 . . 1 . . . 82 D CA . 16463 1 941 . 1 1 88 88 ASP CB C 13 41.238 . . 1 . . . 82 D CB . 16463 1 942 . 1 1 88 88 ASP HA H 1 4.615 . . 1 . . . 82 D HA . 16463 1 943 . 1 1 88 88 ASP HB2 H 1 3.006 . . 2 . . . 82 D HB2 . 16463 1 944 . 1 1 88 88 ASP HB3 H 1 2.861 . . 2 . . . 82 D HB3 . 16463 1 945 . 1 1 88 88 ASP H H 1 8.112 . . 1 . . . 82 D HN . 16463 1 946 . 1 1 88 88 ASP N N 15 120.910 . . 1 . . . 82 D N . 16463 1 947 . 1 1 89 89 VAL C C 13 174.819 . . . . . . 83 V C' . 16463 1 948 . 1 1 89 89 VAL CA C 13 65.570 . . 1 . . . 83 V CA . 16463 1 949 . 1 1 89 89 VAL CB C 13 31.512 . . 1 . . . 83 V CB . 16463 1 950 . 1 1 89 89 VAL CG1 C 13 22.693 . . 2 . . . 83 V CG1 . 16463 1 951 . 1 1 89 89 VAL CG2 C 13 20.706 . . 2 . . . 83 V CG2 . 16463 1 952 . 1 1 89 89 VAL HA H 1 3.768 . . 1 . . . 83 V HA . 16463 1 953 . 1 1 89 89 VAL HB H 1 2.157 . . 1 . . . 83 V HB . 16463 1 954 . 1 1 89 89 VAL HG12 H 1 1.163 . . 2 . . . 83 V HG1 . 16463 1 955 . 1 1 89 89 VAL HG11 H 1 1.163 . . 2 . . . 83 V HG1 . 16463 1 956 . 1 1 89 89 VAL HG13 H 1 1.163 . . 2 . . . 83 V HG1 . 16463 1 957 . 1 1 89 89 VAL HG23 H 1 1.216 . . 2 . . . 83 V HG2 . 16463 1 958 . 1 1 89 89 VAL HG21 H 1 1.216 . . 2 . . . 83 V HG2 . 16463 1 959 . 1 1 89 89 VAL HG22 H 1 1.216 . . 2 . . . 83 V HG2 . 16463 1 960 . 1 1 89 89 VAL H H 1 7.155 . . 1 . . . 83 V HN . 16463 1 961 . 1 1 89 89 VAL N N 15 123.450 . . 1 . . . 83 V N . 16463 1 962 . 1 1 90 90 ALA C C 13 174.346 . . . . . . 84 A C' . 16463 1 963 . 1 1 90 90 ALA CA C 13 51.474 . . 1 . . . 84 A CA . 16463 1 964 . 1 1 90 90 ALA CB C 13 20.668 . . 1 . . . 84 A CB . 16463 1 965 . 1 1 90 90 ALA HA H 1 4.490 . . 1 . . . 84 A HA . 16463 1 966 . 1 1 90 90 ALA HB2 H 1 1.012 . . 1 . . . 84 A HB . 16463 1 967 . 1 1 90 90 ALA HB1 H 1 1.012 . . 1 . . . 84 A HB . 16463 1 968 . 1 1 90 90 ALA HB3 H 1 1.012 . . 1 . . . 84 A HB . 16463 1 969 . 1 1 90 90 ALA H H 1 7.995 . . 1 . . . 84 A HN . 16463 1 970 . 1 1 90 90 ALA N N 15 129.613 . . 1 . . . 84 A N . 16463 1 971 . 1 1 91 91 VAL C C 13 174.932 . . . . . . 85 V C' . 16463 1 972 . 1 1 91 91 VAL CA C 13 61.441 . . 1 . . . 85 V CA . 16463 1 973 . 1 1 91 91 VAL CB C 13 32.828 . . 1 . . . 85 V CB . 16463 1 974 . 1 1 91 91 VAL CG1 C 13 22.130 . . 2 . . . 85 V CG1 . 16463 1 975 . 1 1 91 91 VAL CG2 C 13 21.399 . . 2 . . . 85 V CG2 . 16463 1 976 . 1 1 91 91 VAL HA H 1 4.841 . . 1 . . . 85 V HA . 16463 1 977 . 1 1 91 91 VAL HB H 1 1.907 . . 1 . . . 85 V HB . 16463 1 978 . 1 1 91 91 VAL HG13 H 1 1.009 . . 2 . . . 85 V HG1 . 16463 1 979 . 1 1 91 91 VAL HG11 H 1 1.009 . . 2 . . . 85 V HG1 . 16463 1 980 . 1 1 91 91 VAL HG12 H 1 1.009 . . 2 . . . 85 V HG1 . 16463 1 981 . 1 1 91 91 VAL HG22 H 1 0.504 . . 2 . . . 85 V HG2 . 16463 1 982 . 1 1 91 91 VAL HG23 H 1 0.504 . . 2 . . . 85 V HG2 . 16463 1 983 . 1 1 91 91 VAL HG21 H 1 0.504 . . 2 . . . 85 V HG2 . 16463 1 984 . 1 1 91 91 VAL H H 1 7.736 . . 1 . . . 85 V HN . 16463 1 985 . 1 1 91 91 VAL N N 15 118.828 . . 1 . . . 85 V N . 16463 1 986 . 1 1 92 92 TYR C C 13 176.767 . . . . . . 86 Y C' . 16463 1 987 . 1 1 92 92 TYR CA C 13 56.941 . . 1 . . . 86 Y CA . 16463 1 988 . 1 1 92 92 TYR CB C 13 42.163 . . 1 . . . 86 Y CB . 16463 1 989 . 1 1 92 92 TYR HA H 1 5.442 . . 1 . . . 86 Y HA . 16463 1 990 . 1 1 92 92 TYR HB2 H 1 2.723 . . 2 . . . 86 Y HB2 . 16463 1 991 . 1 1 92 92 TYR HB3 H 1 2.723 . . 2 . . . 86 Y HB3 . 16463 1 992 . 1 1 92 92 TYR H H 1 8.700 . . 1 . . . 86 Y HN . 16463 1 993 . 1 1 92 92 TYR N N 15 125.430 . . 1 . . . 86 Y N . 16463 1 994 . 1 1 93 93 TYR C C 13 175.552 . . . . . . 87 Y C' . 16463 1 995 . 1 1 93 93 TYR CA C 13 57.266 . . 1 . . . 87 Y CA . 16463 1 996 . 1 1 93 93 TYR CB C 13 44.327 . . 1 . . . 87 Y CB . 16463 1 997 . 1 1 93 93 TYR HA H 1 5.722 . . 1 . . . 87 Y HA . 16463 1 998 . 1 1 93 93 TYR HB2 H 1 3.115 . . 2 . . . 87 Y HB2 . 16463 1 999 . 1 1 93 93 TYR HB3 H 1 2.654 . . 2 . . . 87 Y HB3 . 16463 1 1000 . 1 1 93 93 TYR H H 1 9.470 . . 1 . . . 87 Y HN . 16463 1 1001 . 1 1 93 93 TYR N N 15 121.437 . . 1 . . . 87 Y N . 16463 1 1002 . 1 1 94 94 CYS C C 13 172.225 . . . . . . 88 C C' . 16463 1 1003 . 1 1 94 94 CYS CA C 13 53.174 . . 1 . . . 88 C CA . 16463 1 1004 . 1 1 94 94 CYS CB C 13 44.614 . . 1 . . . 88 C CB . 16463 1 1005 . 1 1 94 94 CYS HA H 1 5.329 . . 1 . . . 88 C HA . 16463 1 1006 . 1 1 94 94 CYS HB2 H 1 1.988 . . 2 . . . 88 C HB2 . 16463 1 1007 . 1 1 94 94 CYS HB3 H 1 1.363 . . 2 . . . 88 C HB3 . 16463 1 1008 . 1 1 94 94 CYS H H 1 7.775 . . 1 . . . 88 C HN . 16463 1 1009 . 1 1 94 94 CYS N N 15 117.944 . . 1 . . . 88 C N . 16463 1 1010 . 1 1 95 95 GLN C C 13 174.168 . . . . . . 89 Q C' . 16463 1 1011 . 1 1 95 95 GLN CA C 13 54.073 . . 1 . . . 89 Q CA . 16463 1 1012 . 1 1 95 95 GLN CB C 13 33.712 . . 1 . . . 89 Q CB . 16463 1 1013 . 1 1 95 95 GLN CG C 13 32.174 . . 1 . . . 89 Q CG . 16463 1 1014 . 1 1 95 95 GLN HA H 1 5.055 . . 1 . . . 89 Q HA . 16463 1 1015 . 1 1 95 95 GLN HB2 H 1 1.728 . . 2 . . . 89 Q HB2 . 16463 1 1016 . 1 1 95 95 GLN HB3 H 1 1.150 . . 2 . . . 89 Q HB3 . 16463 1 1017 . 1 1 95 95 GLN HG2 H 1 1.620 . . 2 . . . 89 Q HG2 . 16463 1 1018 . 1 1 95 95 GLN HG3 H 1 0.903 . . 2 . . . 89 Q HG3 . 16463 1 1019 . 1 1 95 95 GLN H H 1 8.983 . . 1 . . . 89 Q HN . 16463 1 1020 . 1 1 95 95 GLN N N 15 123.373 . . 1 . . . 89 Q N . 16463 1 1021 . 1 1 96 96 GLN C C 13 174.271 . . . . . . 90 Q C' . 16463 1 1022 . 1 1 96 96 GLN CA C 13 52.401 . . 1 . . . 90 Q CA . 16463 1 1023 . 1 1 96 96 GLN CB C 13 28.247 . . 1 . . . 90 Q CB . 16463 1 1024 . 1 1 96 96 GLN CG C 13 31.757 . . 1 . . . 90 Q CG . 16463 1 1025 . 1 1 96 96 GLN HA H 1 5.315 . . 1 . . . 90 Q HA . 16463 1 1026 . 1 1 96 96 GLN HB2 H 1 2.590 . . 2 . . . 90 Q HB2 . 16463 1 1027 . 1 1 96 96 GLN HB3 H 1 1.801 . . 2 . . . 90 Q HB3 . 16463 1 1028 . 1 1 96 96 GLN HG2 H 1 2.862 . . 2 . . . 90 Q HG2 . 16463 1 1029 . 1 1 96 96 GLN HG3 H 1 2.142 . . 2 . . . 90 Q HG3 . 16463 1 1030 . 1 1 96 96 GLN H H 1 8.525 . . 1 . . . 90 Q HN . 16463 1 1031 . 1 1 96 96 GLN N N 15 124.134 . . 1 . . . 90 Q N . 16463 1 1032 . 1 1 97 97 TYR C C 13 172.163 . . . . . . 91 Y C' . 16463 1 1033 . 1 1 97 97 TYR CA C 13 54.251 . . 1 . . . 91 Y CA . 16463 1 1034 . 1 1 97 97 TYR CB C 13 34.953 . . 1 . . . 91 Y CB . 16463 1 1035 . 1 1 97 97 TYR HA H 1 3.871 . . 1 . . . 91 Y HA . 16463 1 1036 . 1 1 97 97 TYR HB2 H 1 2.090 . . 2 . . . 91 Y HB2 . 16463 1 1037 . 1 1 97 97 TYR HB3 H 1 1.143 . . 2 . . . 91 Y HB3 . 16463 1 1038 . 1 1 97 97 TYR H H 1 7.213 . . 1 . . . 91 Y HN . 16463 1 1039 . 1 1 97 97 TYR N N 15 120.806 . . 1 . . . 91 Y N . 16463 1 1040 . 1 1 98 98 TYR C C 13 176.287 . . . . . . 92 Y C' . 16463 1 1041 . 1 1 98 98 TYR CA C 13 60.207 . . 1 . . . 92 Y CA . 16463 1 1042 . 1 1 98 98 TYR CB C 13 40.798 . . 1 . . . 92 Y CB . 16463 1 1043 . 1 1 98 98 TYR HA H 1 3.848 . . 1 . . . 92 Y HA . 16463 1 1044 . 1 1 98 98 TYR HB2 H 1 3.029 . . 2 . . . 92 Y HB2 . 16463 1 1045 . 1 1 98 98 TYR HB3 H 1 3.029 . . 2 . . . 92 Y HB3 . 16463 1 1046 . 1 1 98 98 TYR H H 1 8.834 . . 1 . . . 92 Y HN . 16463 1 1047 . 1 1 98 98 TYR N N 15 125.015 . . 1 . . . 92 Y N . 16463 1 1048 . 1 1 99 99 SER C C 13 173.195 . . . . . . 93 S C' . 16463 1 1049 . 1 1 99 99 SER CA C 13 56.045 . . 1 . . . 93 S CA . 16463 1 1050 . 1 1 99 99 SER CB C 13 65.273 . . 1 . . . 93 S CB . 16463 1 1051 . 1 1 99 99 SER HA H 1 4.716 . . 1 . . . 93 S HA . 16463 1 1052 . 1 1 99 99 SER HB2 H 1 3.706 . . 2 . . . 93 S HB2 . 16463 1 1053 . 1 1 99 99 SER HB3 H 1 3.635 . . 2 . . . 93 S HB3 . 16463 1 1054 . 1 1 99 99 SER H H 1 8.712 . . 1 . . . 93 S HN . 16463 1 1055 . 1 1 99 99 SER N N 15 112.933 . . 1 . . . 93 S N . 16463 1 1056 . 1 1 100 100 THR CA C 13 59.654 . . 1 . . . 94 T CA . 16463 1 1057 . 1 1 100 100 THR CB C 13 68.751 . . 1 . . . 94 T CB . 16463 1 1058 . 1 1 100 100 THR CG2 C 13 22.070 . . 1 . . . 94 T CG2 . 16463 1 1059 . 1 1 100 100 THR HA H 1 4.131 . . 1 . . . 94 T HA . 16463 1 1060 . 1 1 100 100 THR HB H 1 4.080 . . 1 . . . 94 T HB . 16463 1 1061 . 1 1 100 100 THR HG21 H 1 0.964 . . . . . . 94 T HG2 . 16463 1 1062 . 1 1 100 100 THR HG23 H 1 0.964 . . . . . . 94 T HG2 . 16463 1 1063 . 1 1 100 100 THR HG22 H 1 0.964 . . . . . . 94 T HG2 . 16463 1 1064 . 1 1 100 100 THR H H 1 8.328 . . 1 . . . 94 T HN . 16463 1 1065 . 1 1 100 100 THR N N 15 117.078 . . 1 . . . 94 T N . 16463 1 1066 . 1 1 102 102 TYR C C 13 175.120 . . . . . . 96 Y C' . 16463 1 1067 . 1 1 102 102 TYR CA C 13 54.992 . . 1 . . . 96 Y CA . 16463 1 1068 . 1 1 103 103 SER C C 13 172.613 . . . . . . 97 S C' . 16463 1 1069 . 1 1 103 103 SER CA C 13 56.355 . . 1 . . . 97 S CA . 16463 1 1070 . 1 1 103 103 SER CB C 13 66.372 . . 1 . . . 97 S CB . 16463 1 1071 . 1 1 103 103 SER HA H 1 5.350 . . 1 . . . 97 S HA . 16463 1 1072 . 1 1 103 103 SER HB2 H 1 4.329 . . 2 . . . 97 S HB2 . 16463 1 1073 . 1 1 103 103 SER HB3 H 1 4.184 . . 2 . . . 97 S HB3 . 16463 1 1074 . 1 1 103 103 SER H H 1 7.493 . . 1 . . . 97 S HN . 16463 1 1075 . 1 1 103 103 SER N N 15 113.157 . . 1 . . . 97 S N . 16463 1 1076 . 1 1 104 104 PHE C C 13 178.365 . . . . . . 98 F C' . 16463 1 1077 . 1 1 104 104 PHE CA C 13 56.489 . . 1 . . . 98 F CA . 16463 1 1078 . 1 1 104 104 PHE CB C 13 44.297 . . 1 . . . 98 F CB . 16463 1 1079 . 1 1 104 104 PHE HA H 1 5.442 . . 1 . . . 98 F HA . 16463 1 1080 . 1 1 104 104 PHE HB2 H 1 3.563 . . 2 . . . 98 F HB2 . 16463 1 1081 . 1 1 104 104 PHE HB3 H 1 3.140 . . 2 . . . 98 F HB3 . 16463 1 1082 . 1 1 104 104 PHE H H 1 9.090 . . 1 . . . 98 F HN . 16463 1 1083 . 1 1 104 104 PHE N N 15 121.203 . . 1 . . . 98 F N . 16463 1 1084 . 1 1 105 105 GLY C C 13 173.339 . . . . . . 99 G C' . 16463 1 1085 . 1 1 105 105 GLY CA C 13 44.684 . . 1 . . . 99 G CA . 16463 1 1086 . 1 1 105 105 GLY HA2 H 1 4.542 . . 2 . . . 99 G HA2 . 16463 1 1087 . 1 1 105 105 GLY HA3 H 1 4.296 . . 2 . . . 99 G HA3 . 16463 1 1088 . 1 1 105 105 GLY H H 1 8.771 . . 1 . . . 99 G HN . 16463 1 1089 . 1 1 105 105 GLY N N 15 106.902 . . 1 . . . 99 G N . 16463 1 1090 . 1 1 106 106 GLN C C 13 176.012 . . . . . . 100 Q C' . 16463 1 1091 . 1 1 106 106 GLN CA C 13 57.589 . . 1 . . . 100 Q CA . 16463 1 1092 . 1 1 106 106 GLN CB C 13 27.585 . . 1 . . . 100 Q CB . 16463 1 1093 . 1 1 106 106 GLN CG C 13 33.574 . . 1 . . . 100 Q CG . 16463 1 1094 . 1 1 106 106 GLN HA H 1 4.403 . . 1 . . . 100 Q HA . 16463 1 1095 . 1 1 106 106 GLN HB2 H 1 2.361 . . 2 . . . 100 Q HB2 . 16463 1 1096 . 1 1 106 106 GLN HB3 H 1 2.361 . . 2 . . . 100 Q HB3 . 16463 1 1097 . 1 1 106 106 GLN HG2 H 1 2.778 . . 2 . . . 100 Q HG2 . 16463 1 1098 . 1 1 106 106 GLN HG3 H 1 2.778 . . 2 . . . 100 Q HG3 . 16463 1 1099 . 1 1 106 106 GLN H H 1 9.024 . . 1 . . . 100 Q HN . 16463 1 1100 . 1 1 106 106 GLN N N 15 118.074 . . 1 . . . 100 Q N . 16463 1 1101 . 1 1 107 107 GLY C C 13 171.825 . . . . . . 101 G C' . 16463 1 1102 . 1 1 107 107 GLY CA C 13 45.370 . . 1 . . . 101 G CA . 16463 1 1103 . 1 1 107 107 GLY HA2 H 1 3.767 . . 2 . . . 101 G HA2 . 16463 1 1104 . 1 1 107 107 GLY HA3 H 1 3.257 . . 2 . . . 101 G HA3 . 16463 1 1105 . 1 1 107 107 GLY H H 1 6.801 . . 1 . . . 101 G HN . 16463 1 1106 . 1 1 107 107 GLY N N 15 108.040 . . 1 . . . 101 G N . 16463 1 1107 . 1 1 108 108 THR C C 13 173.848 . . . . . . 102 T C' . 16463 1 1108 . 1 1 108 108 THR CA C 13 61.746 . . 1 . . . 102 T CA . 16463 1 1109 . 1 1 108 108 THR CB C 13 72.702 . . 1 . . . 102 T CB . 16463 1 1110 . 1 1 108 108 THR CG2 C 13 21.285 . . 1 . . . 102 T CG2 . 16463 1 1111 . 1 1 108 108 THR HA H 1 4.787 . . 1 . . . 102 T HA . 16463 1 1112 . 1 1 108 108 THR HB H 1 3.672 . . 1 . . . 102 T HB . 16463 1 1113 . 1 1 108 108 THR HG23 H 1 1.011 . . . . . . 102 T HG2 . 16463 1 1114 . 1 1 108 108 THR HG21 H 1 1.011 . . . . . . 102 T HG2 . 16463 1 1115 . 1 1 108 108 THR HG22 H 1 1.011 . . . . . . 102 T HG2 . 16463 1 1116 . 1 1 108 108 THR H H 1 8.016 . . 1 . . . 102 T HN . 16463 1 1117 . 1 1 108 108 THR N N 15 119.258 . . 1 . . . 102 T N . 16463 1 1118 . 1 1 109 109 LYS C C 13 173.365 . . . . . . 103 K C' . 16463 1 1119 . 1 1 109 109 LYS CA C 13 56.683 . . 1 . . . 103 K CA . 16463 1 1120 . 1 1 109 109 LYS CB C 13 33.374 . . 1 . . . 103 K CB . 16463 1 1121 . 1 1 109 109 LYS CD C 13 29.403 . . 1 . . . 103 K CD . 16463 1 1122 . 1 1 109 109 LYS CE C 13 42.034 . . 1 . . . 103 K CE . 16463 1 1123 . 1 1 109 109 LYS CG C 13 25.112 . . 1 . . . 103 K CG . 16463 1 1124 . 1 1 109 109 LYS HA H 1 4.506 . . 1 . . . 103 K HA . 16463 1 1125 . 1 1 109 109 LYS HB2 H 1 1.966 . . 2 . . . 103 K HB2 . 16463 1 1126 . 1 1 109 109 LYS HB3 H 1 1.858 . . 2 . . . 103 K HB3 . 16463 1 1127 . 1 1 109 109 LYS HD2 H 1 1.705 . . 2 . . . 103 K HD2 . 16463 1 1128 . 1 1 109 109 LYS HD3 H 1 1.705 . . 2 . . . 103 K HD3 . 16463 1 1129 . 1 1 109 109 LYS HE2 H 1 2.965 . . 2 . . . 103 K HE2 . 16463 1 1130 . 1 1 109 109 LYS HE3 H 1 2.965 . . 2 . . . 103 K HE3 . 16463 1 1131 . 1 1 109 109 LYS HG2 H 1 1.478 . . 2 . . . 103 K HG2 . 16463 1 1132 . 1 1 109 109 LYS HG3 H 1 1.375 . . 2 . . . 103 K HG3 . 16463 1 1133 . 1 1 109 109 LYS H H 1 8.320 . . 1 . . . 103 K HN . 16463 1 1134 . 1 1 109 109 LYS N N 15 130.507 . . 1 . . . 103 K N . 16463 1 1135 . 1 1 110 110 LEU C C 13 175.101 . . . . . . 104 L C' . 16463 1 1136 . 1 1 110 110 LEU CA C 13 54.359 . . 1 . . . 104 L CA . 16463 1 1137 . 1 1 110 110 LEU CB C 13 44.771 . . 1 . . . 104 L CB . 16463 1 1138 . 1 1 110 110 LEU CD1 C 13 25.849 . . 2 . . . 104 L CD1 . 16463 1 1139 . 1 1 110 110 LEU CD2 C 13 25.849 . . 2 . . . 104 L CD2 . 16463 1 1140 . 1 1 110 110 LEU CG C 13 28.322 . . 1 . . . 104 L CG . 16463 1 1141 . 1 1 110 110 LEU HA H 1 5.371 . . 1 . . . 104 L HA . 16463 1 1142 . 1 1 110 110 LEU HB2 H 1 2.208 . . 2 . . . 104 L HB2 . 16463 1 1143 . 1 1 110 110 LEU HB3 H 1 1.552 . . 2 . . . 104 L HB3 . 16463 1 1144 . 1 1 110 110 LEU HD13 H 1 0.772 . . 2 . . . 104 L HD1 . 16463 1 1145 . 1 1 110 110 LEU HD12 H 1 0.772 . . 2 . . . 104 L HD1 . 16463 1 1146 . 1 1 110 110 LEU HD11 H 1 0.772 . . 2 . . . 104 L HD1 . 16463 1 1147 . 1 1 110 110 LEU HD21 H 1 0.772 . . 2 . . . 104 L HD2 . 16463 1 1148 . 1 1 110 110 LEU HD22 H 1 0.772 . . 2 . . . 104 L HD2 . 16463 1 1149 . 1 1 110 110 LEU HD23 H 1 0.772 . . 2 . . . 104 L HD2 . 16463 1 1150 . 1 1 110 110 LEU HG H 1 1.622 . . 1 . . . 104 L HG . 16463 1 1151 . 1 1 110 110 LEU H H 1 8.698 . . 1 . . . 104 L HN . 16463 1 1152 . 1 1 110 110 LEU N N 15 131.034 . . 1 . . . 104 L N . 16463 1 1153 . 1 1 111 111 GLU C C 13 174.129 . . . . . . 105 E C' . 16463 1 1154 . 1 1 111 111 GLU CA C 13 54.028 . . 1 . . . 105 E CA . 16463 1 1155 . 1 1 111 111 GLU CB C 13 34.205 . . 1 . . . 105 E CB . 16463 1 1156 . 1 1 111 111 GLU CG C 13 36.236 . . 1 . . . 105 E CG . 16463 1 1157 . 1 1 111 111 GLU HA H 1 4.836 . . 1 . . . 105 E HA . 16463 1 1158 . 1 1 111 111 GLU HB2 H 1 2.049 . . 2 . . . 105 E HB2 . 16463 1 1159 . 1 1 111 111 GLU HB3 H 1 1.850 . . 2 . . . 105 E HB3 . 16463 1 1160 . 1 1 111 111 GLU HG2 H 1 2.147 . . 2 . . . 105 E HG2 . 16463 1 1161 . 1 1 111 111 GLU HG3 H 1 2.147 . . 2 . . . 105 E HG3 . 16463 1 1162 . 1 1 111 111 GLU H H 1 8.724 . . 1 . . . 105 E HN . 16463 1 1163 . 1 1 111 111 GLU N N 15 124.486 . . 1 . . . 105 E N . 16463 1 1164 . 1 1 112 112 ILE C C 13 177.088 . . . . . . 106 I C' . 16463 1 1165 . 1 1 112 112 ILE CA C 13 59.682 . . 1 . . . 106 I CA . 16463 1 1166 . 1 1 112 112 ILE CB C 13 38.681 . . 1 . . . 106 I CB . 16463 1 1167 . 1 1 112 112 ILE CD1 C 13 12.989 . . 1 . . . 106 I CD1 . 16463 1 1168 . 1 1 112 112 ILE CG1 C 13 28.029 . . 1 . . . 106 I CG1 . 16463 1 1169 . 1 1 112 112 ILE CG2 C 13 17.910 . . 1 . . . 106 I CG2 . 16463 1 1170 . 1 1 112 112 ILE HA H 1 4.705 . . 1 . . . 106 I HA . 16463 1 1171 . 1 1 112 112 ILE HB H 1 1.680 . . 1 . . . 106 I HB . 16463 1 1172 . 1 1 112 112 ILE HD13 H 1 0.800 . . 1 . . . 106 I HD1 . 16463 1 1173 . 1 1 112 112 ILE HD12 H 1 0.800 . . 1 . . . 106 I HD1 . 16463 1 1174 . 1 1 112 112 ILE HD11 H 1 0.800 . . 1 . . . 106 I HD1 . 16463 1 1175 . 1 1 112 112 ILE HG12 H 1 1.515 . . 2 . . . 106 I HG12 . 16463 1 1176 . 1 1 112 112 ILE HG13 H 1 1.029 . . 2 . . . 106 I HG13 . 16463 1 1177 . 1 1 112 112 ILE HG21 H 1 0.908 . . 1 . . . 106 I HG2 . 16463 1 1178 . 1 1 112 112 ILE HG23 H 1 0.908 . . 1 . . . 106 I HG2 . 16463 1 1179 . 1 1 112 112 ILE HG22 H 1 0.908 . . 1 . . . 106 I HG2 . 16463 1 1180 . 1 1 112 112 ILE H H 1 8.350 . . 1 . . . 106 I HN . 16463 1 1181 . 1 1 112 112 ILE N N 15 120.652 . . 1 . . . 106 I N . 16463 1 1182 . 1 1 113 113 LYS C C 13 174.651 . . . . . . 107 K C' . 16463 1 1183 . 1 1 113 113 LYS CA C 13 56.106 . . 1 . . . 107 K CA . 16463 1 1184 . 1 1 113 113 LYS CB C 13 33.190 . . 1 . . . 107 K CB . 16463 1 1185 . 1 1 113 113 LYS CD C 13 29.328 . . 1 . . . 107 K CD . 16463 1 1186 . 1 1 113 113 LYS CE C 13 42.027 . . 1 . . . 107 K CE . 16463 1 1187 . 1 1 113 113 LYS CG C 13 24.487 . . 1 . . . 107 K CG . 16463 1 1188 . 1 1 113 113 LYS HA H 1 4.155 . . 1 . . . 107 K HA . 16463 1 1189 . 1 1 113 113 LYS HB2 H 1 1.598 . . 2 . . . 107 K HB2 . 16463 1 1190 . 1 1 113 113 LYS HB3 H 1 1.232 . . 2 . . . 107 K HB3 . 16463 1 1191 . 1 1 113 113 LYS HD2 H 1 1.622 . . 2 . . . 107 K HD2 . 16463 1 1192 . 1 1 113 113 LYS HD3 H 1 1.622 . . 2 . . . 107 K HD3 . 16463 1 1193 . 1 1 113 113 LYS HE2 H 1 2.954 . . 2 . . . 107 K HE2 . 16463 1 1194 . 1 1 113 113 LYS HE3 H 1 2.954 . . 2 . . . 107 K HE3 . 16463 1 1195 . 1 1 113 113 LYS HG2 H 1 1.316 . . 2 . . . 107 K HG2 . 16463 1 1196 . 1 1 113 113 LYS HG3 H 1 1.316 . . 2 . . . 107 K HG3 . 16463 1 1197 . 1 1 113 113 LYS H H 1 7.965 . . 1 . . . 107 K HN . 16463 1 1198 . 1 1 113 113 LYS N N 15 130.994 . . 1 . . . 107 K N . 16463 1 1199 . 1 1 114 114 ARG CA C 13 57.537 . . 1 . . . 108 R CA . 16463 1 1200 . 1 1 114 114 ARG CB C 13 31.449 . . 1 . . . 108 R CB . 16463 1 1201 . 1 1 114 114 ARG CD C 13 43.548 . . 1 . . . 108 R CD . 16463 1 1202 . 1 1 114 114 ARG CG C 13 27.354 . . 1 . . . 108 R CG . 16463 1 1203 . 1 1 114 114 ARG HA H 1 4.183 . . 1 . . . 108 R HA . 16463 1 1204 . 1 1 114 114 ARG HB2 H 1 1.858 . . 2 . . . 108 R HB2 . 16463 1 1205 . 1 1 114 114 ARG HB3 H 1 1.724 . . 2 . . . 108 R HB3 . 16463 1 1206 . 1 1 114 114 ARG HD2 H 1 3.195 . . 2 . . . 108 R HD2 . 16463 1 1207 . 1 1 114 114 ARG HD3 H 1 3.195 . . 2 . . . 108 R HD3 . 16463 1 1208 . 1 1 114 114 ARG HG2 H 1 1.632 . . 2 . . . 108 R HG2 . 16463 1 1209 . 1 1 114 114 ARG HG3 H 1 1.632 . . 2 . . . 108 R HG3 . 16463 1 1210 . 1 1 114 114 ARG H H 1 8.218 . . 1 . . . 108 R HN . 16463 1 1211 . 1 1 114 114 ARG N N 15 133.565 . . 1 . . . 108 R N . 16463 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 896 16463 1 1 897 16463 1 1 898 16463 1 1 899 16463 1 1 900 16463 1 1 901 16463 1 2 902 16463 1 stop_ save_ save_delta_chem_shifts _Entity_delta_chem_shifts.Sf_category delta_chem_shifts _Entity_delta_chem_shifts.Sf_framecode delta_chem_shifts loop_ _Delta_CS.Atom_chem_shift_ID _Delta_CS.Conformer_ID _Delta_CS.Assembly_atom_ID _Delta_CS.Entity_assembly_ID _Delta_CS.Entity_ID _Delta_CS.Comp_index_ID _Delta_CS.Seq_ID _Delta_CS.Comp_ID _Delta_CS.Atom_ID _Delta_CS.Atom_type _Delta_CS.Auth_seq_ID _Delta_CS.Original_CS_value _Delta_CS.Sparta_CS_value _Delta_CS.Delta_CS_value stop_ loop_ _SPARTA_ouput.Data_ID _SPARTA_ouput.Conformer_ID _SPARTA_ouput.Data_type _SPARTA_ouput.Data_atom _SPARTA_ouput.Data_num_shifts _SPARTA_ouput.Data_value stop_ save_ save_delta_chem_shifts_average _Entity_delta_chem_shifts.Sf_category delta_chem_shifts_average _Entity_delta_chem_shifts.Sf_framecode delta_chem_shifts_average _Entity_delta_chem_shifts.Details ; This saveframe contains the averaged SPARTA chemical shift over all the models used. ; loop_ _Delta_CS.Atom_chem_shift_ID _Delta_CS.Assembly_atom_ID _Delta_CS.Entity_assembly_ID _Delta_CS.Entity_ID _Delta_CS.Comp_index_ID _Delta_CS.Seq_ID _Delta_CS.Comp_ID _Delta_CS.Atom_ID _Delta_CS.Atom_type _Delta_CS.Auth_seq_ID _Delta_CS.Original_CS_value _Delta_CS.Sparta_CS_value _Delta_CS.Delta_CS_value stop_ save_