data_16452 save_entry_interview _Entry_interview.Sf_category entry_interview _Entry_interview.Sf_framecode entry_interview _Entry_interview.Entry_ID 16452 _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 16452 _Deposited_data_files.ID 1 _Deposited_data_files.Atomic_coordinate_file_name pul89.pdb _Deposited_data_files.Atomic_coordinate_file_syntax pdb _Deposited_data_files.Constraint_file_name pul89.cnst 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 pul89.pdb "Coordinate File" pdb 16452 1 2 pul89.cnst "Constraints File" ? 16452 1 3 pul89.shifts "NMR Data Upload" other 16452 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16452 _Entry.Title "NMR structure of the C-terminal domain of pUL89" _Entry.Version_type new _Entry.Submission_date 2009-08-18 _Entry.Accession_date 2009-08-18 _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 "RELEASE NOW" _Entry.CASP_target no _Entry.Details ; Structure of the C-terminal domain of pUL89 from human cytomegalovirus terminase complex ; _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 16452 _Entry.Assigned_BMRB_deposition_code 2Z0R4V3 _Entry.Assigned_PDB_ID 2KN8 _Entry.Assigned_PDB_deposition_code RCSB101330 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 serge.bouaziz@parisdescartes.fr Dr. Serge Bouaziz ? ? ? ? "Unite de Pharmacologie Chimique et Genetique" "Universite Paris Descartes" "Inserm U640 - CNRS UMR8151" Paris Paris France 75270 "33 1 53 73 95 78" ? "responsible scientist" academic 16452 2 anthony.couvreux@parisdescartes.fr Mr. Anthony Couvreux ? ? ? ? "Unite de Pharmacologie Chimique et Genetique" "Universite Paris Descartes" "Inserm U640 - CNRS UMR8151" Paris Paris France 75270 "33 1 53 73 96 87" ? "principal investigator" academic 16452 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 Anthony Couvreux ? ? ? 16452 2 Sebastien Hantz ? ? ? 16452 3 Rodrigue Marquant ? ? ? 16452 4 Gael Champier ? ? ? 16452 5 Sophie Alain ? ? ? 16452 6 Nelly Morellet ? ? ? 16452 7 Serge Bouaziz ? ? ? 16452 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID ? "not applicable" "not applicable" ? 16452 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID NMR ? 16452 HCMV ? 16452 pUL89 ? 16452 Terminase ? 16452 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16452 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "1H chemical shifts" 461 16452 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID ? ? ? ? ? ? 16452 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 16452 _Citation.ID 1 _Citation.Class "entry citation" _Citation.DOI ? _Citation.PubMed_ID 16846228 _Citation.Title ; Identification of the Interaction Domain of the Small Terminase Subunit pUL89 with the Large Subunit pUL56 of Human Cytomegalovirus ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full ? _Citation.Journal_volume 45 _Citation.Journal_issue 29 _Citation.Journal_ASTM ? _Citation.Journal_ISSN ? _Citation.Journal_CSD ? _Citation.Page_first 8855 _Citation.Page_last 8863 _Citation.Year 2006 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 Corina Thoma ? ? ? 16452 1 2 Eva Borst ? ? ? 16452 1 3 Martin Messerle ? ? ? 16452 1 4 Manuela Rieger ? ? ? 16452 1 5 Jae-Seon Hwang ? ? ? 16452 1 6 Elke Bogner ? ? ? 16452 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16452 _Assembly.ID 1 _Assembly.Name PROTEIN _Assembly.Number_of_components 1 _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 entity 1 $pUL89-Cter A ? yes native no no ? ? ? 16452 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_pUL89-Cter _Entity.Sf_category entity _Entity.Sf_framecode pUL89-Cter _Entity.Entry_ID 16452 _Entity.ID 1 _Entity.Name pUL89-Cter _Entity.Type polymer _Entity.Polymer_type polypeptide(L) _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can ? _Entity.Polymer_seq_one_letter_code ; DQNHIEQPFYLMGRDKALAV EQFISRFNSGYIKASQELVS YTIKLSHDPIEYLLEQIQNL HRVTLAEG ; _Entity.Polymer_author_defined_seq ; Original sequence extends from D568 to G635 and has been numbered from D1 to G68 for the NMR studies ; _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 68 _Entity.Paramagnetic no _Entity.Thiol_state "not present" _Entity.Src_method man _Entity.Formula_weight 7916.990 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 . ASP . 16452 1 2 . GLN . 16452 1 3 . ASN . 16452 1 4 . HIS . 16452 1 5 . ILE . 16452 1 6 . GLU . 16452 1 7 . GLN . 16452 1 8 . PRO . 16452 1 9 . PHE . 16452 1 10 . TYR . 16452 1 11 . LEU . 16452 1 12 . MET . 16452 1 13 . GLY . 16452 1 14 . ARG . 16452 1 15 . ASP . 16452 1 16 . LYS . 16452 1 17 . ALA . 16452 1 18 . LEU . 16452 1 19 . ALA . 16452 1 20 . VAL . 16452 1 21 . GLU . 16452 1 22 . GLN . 16452 1 23 . PHE . 16452 1 24 . ILE . 16452 1 25 . SER . 16452 1 26 . ARG . 16452 1 27 . PHE . 16452 1 28 . ASN . 16452 1 29 . SER . 16452 1 30 . GLY . 16452 1 31 . TYR . 16452 1 32 . ILE . 16452 1 33 . LYS . 16452 1 34 . ALA . 16452 1 35 . SER . 16452 1 36 . GLN . 16452 1 37 . GLU . 16452 1 38 . LEU . 16452 1 39 . VAL . 16452 1 40 . SER . 16452 1 41 . TYR . 16452 1 42 . THR . 16452 1 43 . ILE . 16452 1 44 . LYS . 16452 1 45 . LEU . 16452 1 46 . SER . 16452 1 47 . HIS . 16452 1 48 . ASP . 16452 1 49 . PRO . 16452 1 50 . ILE . 16452 1 51 . GLU . 16452 1 52 . TYR . 16452 1 53 . LEU . 16452 1 54 . LEU . 16452 1 55 . GLU . 16452 1 56 . GLN . 16452 1 57 . ILE . 16452 1 58 . GLN . 16452 1 59 . ASN . 16452 1 60 . LEU . 16452 1 61 . HIS . 16452 1 62 . ARG . 16452 1 63 . VAL . 16452 1 64 . THR . 16452 1 65 . LEU . 16452 1 66 . ALA . 16452 1 67 . GLU . 16452 1 68 . GLY . 16452 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 16452 1 . GLN 2 2 16452 1 . ASN 3 3 16452 1 . HIS 4 4 16452 1 . ILE 5 5 16452 1 . GLU 6 6 16452 1 . GLN 7 7 16452 1 . PRO 8 8 16452 1 . PHE 9 9 16452 1 . TYR 10 10 16452 1 . LEU 11 11 16452 1 . MET 12 12 16452 1 . GLY 13 13 16452 1 . ARG 14 14 16452 1 . ASP 15 15 16452 1 . LYS 16 16 16452 1 . ALA 17 17 16452 1 . LEU 18 18 16452 1 . ALA 19 19 16452 1 . VAL 20 20 16452 1 . GLU 21 21 16452 1 . GLN 22 22 16452 1 . PHE 23 23 16452 1 . ILE 24 24 16452 1 . SER 25 25 16452 1 . ARG 26 26 16452 1 . PHE 27 27 16452 1 . ASN 28 28 16452 1 . SER 29 29 16452 1 . GLY 30 30 16452 1 . TYR 31 31 16452 1 . ILE 32 32 16452 1 . LYS 33 33 16452 1 . ALA 34 34 16452 1 . SER 35 35 16452 1 . GLN 36 36 16452 1 . GLU 37 37 16452 1 . LEU 38 38 16452 1 . VAL 39 39 16452 1 . SER 40 40 16452 1 . TYR 41 41 16452 1 . THR 42 42 16452 1 . ILE 43 43 16452 1 . LYS 44 44 16452 1 . LEU 45 45 16452 1 . SER 46 46 16452 1 . HIS 47 47 16452 1 . ASP 48 48 16452 1 . PRO 49 49 16452 1 . ILE 50 50 16452 1 . GLU 51 51 16452 1 . TYR 52 52 16452 1 . LEU 53 53 16452 1 . LEU 54 54 16452 1 . GLU 55 55 16452 1 . GLN 56 56 16452 1 . ILE 57 57 16452 1 . GLN 58 58 16452 1 . ASN 59 59 16452 1 . LEU 60 60 16452 1 . HIS 61 61 16452 1 . ARG 62 62 16452 1 . VAL 63 63 16452 1 . THR 64 64 16452 1 . LEU 65 65 16452 1 . ALA 66 66 16452 1 . GLU 67 67 16452 1 . GLY 68 68 16452 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 16452 _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 $pUL89-Cter ? ? "no natural source" ? ? ? ? ? ? ? ? ? ? 16452 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 16452 _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_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.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $pUL89-Cter ? "chemical synthesis" ? ? ? ? ? ? ? 16452 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16452 _Sample.ID 1 _Sample.Type solution _Sample.Details ; 15N and 13C labelled amino acids L578, V587, V606, L620, L621 have been incorporated during chemical synthesis ; _Sample.Solvent_system "50% H2O / 50% acetonitril (v/v)" 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 pUL89-Cter "natural abundance" ? ? 1 $pUL89-Cter ? ? 0.8 ? ? mM ? ? ? ? 16452 1 2 H2O "natural abundance" ? ? ? ? ? ? 50 ? ? % ? ? ? ? 16452 1 3 acetonitril "natural abundance" ? ? ? ? ? ? 50 ? ? % ? ? ? ? 16452 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16452 _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 283 ? K 16452 1 pH 3.2 ? pH 16452 1 pressure ambient ? atm 16452 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 16452 _Software.ID 1 _Software.Name X-PLOR_NIH _Software.Version 2.19 loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Schwieters, Kuszewski, Tjandra and Clore" ? ? 16452 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "structure solution" 16452 1 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 16452 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16452 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details "equipped with Bruker Cryo-probe" _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 16452 _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 DMX ? 600 ? ? ? 16452 1 2 spectrometer_2 Bruker DMX ? 600 "equipped with Bruker Cryo-probe" ? ? 16452 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 16452 _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 ? ? 1 $sample_1 isotropic ? ? 1 $sample_conditions_1 ? ? ? 2 $spectrometer_2 ? ? ? ? 16452 1 2 "2D DQF-COSY" no ? ? 1 $sample_1 isotropic ? ? 1 $sample_conditions_1 ? ? ? 1 $spectrometer_1 ? ? ? ? 16452 1 3 "2D 1H-1H NOESY" no ? ? 1 $sample_1 isotropic ? ? 1 $sample_conditions_1 ? ? ? 1 $spectrometer_1 ? ? ? ? 16452 1 4 "2D 1H-1H TOCSY" no ? ? 1 $sample_1 isotropic ? ? 1 $sample_conditions_1 ? ? ? 1 $spectrometer_1 ? ? ? ? 16452 1 5 "3D 1H-15N NOESY" no ? ? 1 $sample_1 isotropic ? ? 1 $sample_conditions_1 ? ? ? 2 $spectrometer_2 ? ? ? ? 16452 1 6 "3D 1H-15N TOCSY" no ? ? 1 $sample_1 isotropic ? ? 1 $sample_conditions_1 ? ? ? 2 $spectrometer_2 ? ? ? ? 16452 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16452 _Chem_shift_reference.ID 1 _Chem_shift_reference.Proton_shifts_flag yes _Chem_shift_reference.Carbon_shifts_flag no _Chem_shift_reference.Nitrogen_shifts_flag no _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 water protons ? ? ? ? ppm 4.928 internal direct 1.0 16452 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 16452 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Data_file_name pul89.shifts _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 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" ? ? ? 16452 1 2 "2D DQF-COSY" ? ? ? 16452 1 3 "2D 1H-1H NOESY" ? ? ? 16452 1 4 "2D 1H-1H TOCSY" ? ? ? 16452 1 5 "3D 1H-15N NOESY" ? ? ? 16452 1 6 "3D 1H-15N TOCSY" ? ? ? 16452 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $X-PLOR_NIH ? ? 16452 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 HA H 1 4.132 0.0 . 1 . . . 1 ASP HA . 16452 1 2 . 1 1 1 1 ASP HB2 H 1 2.812 0.0 . . . . . 1 ASP HB2 . 16452 1 3 . 1 1 1 1 ASP HB3 H 1 2.761 0.0 . 2 . . . 1 ASP HB3 . 16452 1 4 . 1 1 2 2 GLN HA H 1 4.169 0.0 . 1 . . . 2 GLN HA . 16452 1 5 . 1 1 2 2 GLN HB2 H 1 1.981 0.0 . . . . . 2 GLN HB2 . 16452 1 6 . 1 1 2 2 GLN HB3 H 1 1.868 0.0 . 2 . . . 2 GLN HB3 . 16452 1 7 . 1 1 2 2 GLN HG2 H 1 2.237 0.0 . . . . . 2 GLN HG2 . 16452 1 8 . 1 1 2 2 GLN H H 1 8.694 0.0 . . . . . 2 GLN HN . 16452 1 9 . 1 1 3 3 ASN HA H 1 4.508 0.0 . 1 . . . 3 ASN HA . 16452 1 10 . 1 1 3 3 ASN HB2 H 1 2.597 0.0 . . . . . 3 ASN HB2 . 16452 1 11 . 1 1 3 3 ASN H H 1 8.158 0.0 . . . . . 3 ASN HN . 16452 1 12 . 1 1 3 3 ASN HD21 H 1 7.547 0.0 . . . . . 3 ASN HD21 . 16452 1 13 . 1 1 3 3 ASN HD22 H 1 6.734 0.0 . . . . . 3 ASN HD22 . 16452 1 14 . 1 1 4 4 HIS HA H 1 4.589 0.0 . 1 . . . 4 HIS HA . 16452 1 15 . 1 1 4 4 HIS HB2 H 1 3.188 0.0 . . . . . 4 HIS HB2 . 16452 1 16 . 1 1 4 4 HIS HB3 H 1 2.994 0.0 . 2 . . . 4 HIS HB3 . 16452 1 17 . 1 1 4 4 HIS HD2 H 1 7.179 0.0 . . . . . 4 HIS HD2 . 16452 1 18 . 1 1 4 4 HIS HE1 H 1 8.490 0.0 . . . . . 4 HIS HE1 . 16452 1 19 . 1 1 4 4 HIS H H 1 8.020 0.0 . . . . . 4 HIS HN . 16452 1 20 . 1 1 5 5 ILE HA H 1 4.017 0.0 . 1 . . . 5 ILE HA . 16452 1 21 . 1 1 5 5 ILE HB H 1 1.750 0.0 . 1 . . . 5 ILE HB . 16452 1 22 . 1 1 5 5 ILE HD12 H 1 0.7917 0.0 . . . . . 5 ILE HD . 16452 1 23 . 1 1 5 5 ILE HD11 H 1 0.7917 0.0 . . . . . 5 ILE HD . 16452 1 24 . 1 1 5 5 ILE HD13 H 1 0.7917 0.0 . . . . . 5 ILE HD . 16452 1 25 . 1 1 5 5 ILE HG13 H 1 1.077 0.0 . . . . . 5 ILE HG13 . 16452 1 26 . 1 1 5 5 ILE HG12 H 1 1.077 0.0 . . . . . 5 ILE HG12 . 16452 1 27 . 1 1 5 5 ILE H H 1 7.956 0.0 . . . . . 5 ILE HN . 16452 1 28 . 1 1 6 6 GLU HA H 1 4.255 0.0 . 1 . . . 6 GLU HA . 16452 1 29 . 1 1 6 6 GLU HB2 H 1 1.970 0.0 . . . . . 6 GLU HB2 . 16452 1 30 . 1 1 6 6 GLU HB3 H 1 1.836 0.0 . 2 . . . 6 GLU HB3 . 16452 1 31 . 1 1 6 6 GLU HG2 H 1 2.285 0.0 . . . . . 6 GLU HG2 . 16452 1 32 . 1 1 6 6 GLU H H 1 8.174 0.0 . . . . . 6 GLU HN . 16452 1 33 . 1 1 7 7 GLN HA H 1 4.470 0.0 . 1 . . . 7 GLN HA . 16452 1 34 . 1 1 7 7 GLN HB2 H 1 1.972 0.0 . . . . . 7 GLN HB2 . 16452 1 35 . 1 1 7 7 GLN HB3 H 1 1.815 0.0 . 2 . . . 7 GLN HB3 . 16452 1 36 . 1 1 7 7 GLN HG2 H 1 2.250 0.0 . . . . . 7 GLN HG2 . 16452 1 37 . 1 1 7 7 GLN H H 1 8.009 0.0 . . . . . 7 GLN HN . 16452 1 38 . 1 1 7 7 GLN HE21 H 1 7.321 0.0 . . . . . 7 GLN HE21 . 16452 1 39 . 1 1 7 7 GLN HE22 H 1 6.620 0.0 . . . . . 7 GLN HE22 . 16452 1 40 . 1 1 8 8 PRO HA H 1 4.213 0.0 . 1 . . . 8 PRO HA . 16452 1 41 . 1 1 8 8 PRO HB2 H 1 2.065 0.0 . . . . . 8 PRO HB2 . 16452 1 42 . 1 1 8 8 PRO HB3 H 1 1.510 0.0 . 2 . . . 8 PRO HB3 . 16452 1 43 . 1 1 8 8 PRO HD2 H 1 3.624 0.0 . . . . . 8 PRO HD1 . 16452 1 44 . 1 1 8 8 PRO HD3 H 1 3.542 0.0 . 2 . . . 8 PRO HD2 . 16452 1 45 . 1 1 8 8 PRO HG2 H 1 1.980 0.0 . . . . . 8 PRO HG1 . 16452 1 46 . 1 1 8 8 PRO HG3 H 1 1.780 0.0 . 2 . . . 8 PRO HG2 . 16452 1 47 . 1 1 9 9 PHE HA H 1 4.342 0.0 . 1 . . . 9 PHE HA . 16452 1 48 . 1 1 9 9 PHE HB2 H 1 2.966 0.0 . . . . . 9 PHE HB2 . 16452 1 49 . 1 1 9 9 PHE HD2 H 1 7.081 0.0 . 3 . . . 9 PHE HD . 16452 1 50 . 1 1 9 9 PHE HD1 H 1 7.081 0.0 . 3 . . . 9 PHE HD . 16452 1 51 . 1 1 9 9 PHE HE1 H 1 7.243 0.0 . 3 . . . 9 PHE HE . 16452 1 52 . 1 1 9 9 PHE HE2 H 1 7.243 0.0 . 3 . . . 9 PHE HE . 16452 1 53 . 1 1 9 9 PHE H H 1 7.898 0.0 . . . . . 9 PHE HN . 16452 1 54 . 1 1 10 10 TYR HA H 1 4.281 0.0 . 1 . . . 10 TYR HA . 16452 1 55 . 1 1 10 10 TYR HB2 H 1 2.932 0.0 . . . . . 10 TYR HB2 . 16452 1 56 . 1 1 10 10 TYR HD1 H 1 6.979 0.0 . 3 . . . 10 TYR HD . 16452 1 57 . 1 1 10 10 TYR HD2 H 1 6.979 0.0 . 3 . . . 10 TYR HD . 16452 1 58 . 1 1 10 10 TYR HE2 H 1 6.711 0.0 . 3 . . . 10 TYR HE . 16452 1 59 . 1 1 10 10 TYR HE1 H 1 6.711 0.0 . 3 . . . 10 TYR HE . 16452 1 60 . 1 1 10 10 TYR H H 1 7.523 0.0 . . . . . 10 TYR HN . 16452 1 61 . 1 1 11 11 LEU HA H 1 4.082 0.0 . 1 . . . 11 LEU HA . 16452 1 62 . 1 1 11 11 LEU HB2 H 1 1.527 0.0 . . . . . 11 LEU HB2 . 16452 1 63 . 1 1 11 11 LEU HB3 H 1 1.442 0.0 . 2 . . . 11 LEU HB3 . 16452 1 64 . 1 1 11 11 LEU HD21 H 1 0.7973 0.0 . . . . . 11 LEU HD21 . 16452 1 65 . 1 1 11 11 LEU HD22 H 1 0.7973 0.0 . . . . . 11 LEU HD22 . 16452 1 66 . 1 1 11 11 LEU HD23 H 1 0.7973 0.0 . . . . . 11 LEU HD23 . 16452 1 67 . 1 1 11 11 LEU HG H 1 1.421 0.0 . 1 . . . 11 LEU HG . 16452 1 68 . 1 1 11 11 LEU H H 1 7.665 0.0 . . . . . 11 LEU HN . 16452 1 69 . 1 1 12 12 MET HA H 1 4.210 0.0 . 1 . . . 12 MET HA . 16452 1 70 . 1 1 12 12 MET HB2 H 1 1.974 0.0 . . . . . 12 MET HB2 . 16452 1 71 . 1 1 12 12 MET HG2 H 1 2.529 0.0 . . . . . 12 MET HG1 . 16452 1 72 . 1 1 12 12 MET HG3 H 1 2.441 0.0 . 2 . . . 12 MET HG2 . 16452 1 73 . 1 1 12 12 MET H H 1 7.823 0.0 . . . . . 12 MET HN . 16452 1 74 . 1 1 13 13 GLY HA2 H 1 3.841 0.0 . . . . . 13 GLY HA1 . 16452 1 75 . 1 1 13 13 GLY HA3 H 1 3.791 0.0 . 2 . . . 13 GLY HA2 . 16452 1 76 . 1 1 13 13 GLY H H 1 8.055 0.0 . . . . . 13 GLY HN . 16452 1 77 . 1 1 14 14 ARG HA H 1 3.986 0.0 . 1 . . . 14 ARG HA . 16452 1 78 . 1 1 14 14 ARG HB2 H 1 1.763 0.0 . . . . . 14 ARG HB2 . 16452 1 79 . 1 1 14 14 ARG HB3 H 1 1.706 0.0 . 2 . . . 14 ARG HB3 . 16452 1 80 . 1 1 14 14 ARG HD2 H 1 3.065 0.0 . 2 . . . 14 ARG HD . 16452 1 81 . 1 1 14 14 ARG HD3 H 1 3.065 0.0 . 2 . . . 14 ARG HD . 16452 1 82 . 1 1 14 14 ARG HG2 H 1 1.586 0.0 . . . . . 14 ARG HG1 . 16452 1 83 . 1 1 14 14 ARG HG3 H 1 1.470 0.0 . 2 . . . 14 ARG HG2 . 16452 1 84 . 1 1 14 14 ARG H H 1 8.081 0.0 . . . . . 14 ARG HN . 16452 1 85 . 1 1 14 14 ARG HH11 H 1 7.143 0.0 . . . . . 14 ARG HH11 . 16452 1 86 . 1 1 15 15 ASP HA H 1 4.344 0.0 . 1 . . . 15 ASP HA . 16452 1 87 . 1 1 15 15 ASP HB2 H 1 2.678 0.0 . . . . . 15 ASP HB2 . 16452 1 88 . 1 1 15 15 ASP H H 1 8.291 0.0 . . . . . 15 ASP HN . 16452 1 89 . 1 1 16 16 LYS HA H 1 3.986 0.0 . 1 . . . 16 LYS HA . 16452 1 90 . 1 1 16 16 LYS HB2 H 1 1.762 0.0 . . . . . 16 LYS HB2 . 16452 1 91 . 1 1 16 16 LYS HD3 H 1 1.546 0.0 . . . . . 16 LYS HD3 . 16452 1 92 . 1 1 16 16 LYS HD2 H 1 1.546 0.0 . . . . . 16 LYS HD2 . 16452 1 93 . 1 1 16 16 LYS HE2 H 1 2.833 0.0 . 2 . . . 16 LYS HE . 16452 1 94 . 1 1 16 16 LYS HE3 H 1 2.833 0.0 . 2 . . . 16 LYS HE . 16452 1 95 . 1 1 16 16 LYS HG2 H 1 1.395 0.0 . . . . . 16 LYS HG1 . 16452 1 96 . 1 1 16 16 LYS HG3 H 1 1.307 0.0 . 2 . . . 16 LYS HG2 . 16452 1 97 . 1 1 16 16 LYS H H 1 7.935 0.0 . . . . . 16 LYS HN . 16452 1 98 . 1 1 17 17 ALA HA H 1 4.001 0.0 . 1 . . . 17 ALA HA . 16452 1 99 . 1 1 17 17 ALA HB1 H 1 1.362 0.0 . 1 . . . 17 ALA HB . 16452 1 100 . 1 1 17 17 ALA HB2 H 1 1.362 0.0 . 1 . . . 17 ALA HB . 16452 1 101 . 1 1 17 17 ALA HB3 H 1 1.362 0.0 . 1 . . . 17 ALA HB . 16452 1 102 . 1 1 17 17 ALA H H 1 7.923 0.0 . . . . . 17 ALA HN . 16452 1 103 . 1 1 18 18 LEU HA H 1 4.006 0.0 . 1 . . . 18 LEU HA . 16452 1 104 . 1 1 18 18 LEU HB2 H 1 1.691 0.0 . . . . . 18 LEU HB2 . 16452 1 105 . 1 1 18 18 LEU HB3 H 1 1.557 0.0 . 2 . . . 18 LEU HB3 . 16452 1 106 . 1 1 18 18 LEU HD11 H 1 0.8700 0.0 . 2 . . . 18 LEU HD11 . 16452 1 107 . 1 1 18 18 LEU HD12 H 1 0.8700 0.0 . 2 . . . 18 LEU HD12 . 16452 1 108 . 1 1 18 18 LEU HD13 H 1 0.8700 0.0 . 2 . . . 18 LEU HD13 . 16452 1 109 . 1 1 18 18 LEU HD22 H 1 0.8240 0.0 . 2 . . . 18 LEU HD22 . 16452 1 110 . 1 1 18 18 LEU HD23 H 1 0.8240 0.0 . 2 . . . 18 LEU HD23 . 16452 1 111 . 1 1 18 18 LEU HD21 H 1 0.8240 0.0 . 2 . . . 18 LEU HD21 . 16452 1 112 . 1 1 18 18 LEU H H 1 7.977 0.0 . . . . . 18 LEU HN . 16452 1 113 . 1 1 19 19 ALA HA H 1 4.080 0.0 . 1 . . . 19 ALA HA . 16452 1 114 . 1 1 19 19 ALA HB3 H 1 1.435 0.0 . 1 . . . 19 ALA HB . 16452 1 115 . 1 1 19 19 ALA HB1 H 1 1.435 0.0 . 1 . . . 19 ALA HB . 16452 1 116 . 1 1 19 19 ALA HB2 H 1 1.435 0.0 . 1 . . . 19 ALA HB . 16452 1 117 . 1 1 19 19 ALA H H 1 7.765 0.0 . . . . . 19 ALA HN . 16452 1 118 . 1 1 20 20 VAL HA H 1 3.685 0.0 . 1 . . . 20 VAL HA . 16452 1 119 . 1 1 20 20 VAL HB H 1 2.149 0.0 . 1 . . . 20 VAL HB . 16452 1 120 . 1 1 20 20 VAL HG13 H 1 0.9898 0.0 . 2 . . . 20 VAL HG1 . 16452 1 121 . 1 1 20 20 VAL HG11 H 1 0.9898 0.0 . 2 . . . 20 VAL HG1 . 16452 1 122 . 1 1 20 20 VAL HG12 H 1 0.9898 0.0 . 2 . . . 20 VAL HG1 . 16452 1 123 . 1 1 20 20 VAL HG21 H 1 0.9177 0.0 . 2 . . . 20 VAL HG2 . 16452 1 124 . 1 1 20 20 VAL HG22 H 1 0.9177 0.0 . 2 . . . 20 VAL HG2 . 16452 1 125 . 1 1 20 20 VAL HG23 H 1 0.9177 0.0 . 2 . . . 20 VAL HG2 . 16452 1 126 . 1 1 20 20 VAL H H 1 8.080 0.0 . . . . . 20 VAL HN . 16452 1 127 . 1 1 21 21 GLU HA H 1 3.940 0.0 . 1 . . . 21 GLU HA . 16452 1 128 . 1 1 21 21 GLU HB2 H 1 2.147 0.0 . . . . . 21 GLU HB2 . 16452 1 129 . 1 1 21 21 GLU HG2 H 1 2.537 0.0 . . . . . 21 GLU HG1 . 16452 1 130 . 1 1 21 21 GLU HG3 H 1 2.400 0.0 . 2 . . . 21 GLU HG2 . 16452 1 131 . 1 1 21 21 GLU H H 1 8.171 0.0 . . . . . 21 GLU HN . 16452 1 132 . 1 1 22 22 GLN HA H 1 3.946 0.0 . 1 . . . 22 GLN HA . 16452 1 133 . 1 1 22 22 GLN HB2 H 1 2.154 0.0 . . . . . 22 GLN HB2 . 16452 1 134 . 1 1 22 22 GLN HB3 H 1 1.999 0.0 . 2 . . . 22 GLN HB3 . 16452 1 135 . 1 1 22 22 GLN HG2 H 1 2.452 0.0 . . . . . 22 GLN HG1 . 16452 1 136 . 1 1 22 22 GLN HG3 H 1 2.285 0.0 . 2 . . . 22 GLN HG2 . 16452 1 137 . 1 1 22 22 GLN H H 1 8.428 0.0 . . . . . 22 GLN HN . 16452 1 138 . 1 1 22 22 GLN HE21 H 1 7.077 0.0 . . . . . 22 GLN HE21 . 16452 1 139 . 1 1 22 22 GLN HE22 H 1 6.763 0.0 . . . . . 22 GLN HE22 . 16452 1 140 . 1 1 23 23 PHE HA H 1 4.149 0.0 . 1 . . . 23 PHE HA . 16452 1 141 . 1 1 23 23 PHE HB2 H 1 3.334 0.0 . . . . . 23 PHE HB2 . 16452 1 142 . 1 1 23 23 PHE HB3 H 1 3.190 0.0 . 2 . . . 23 PHE HB3 . 16452 1 143 . 1 1 23 23 PHE HD2 H 1 7.166 0.0 . 3 . . . 23 PHE HD . 16452 1 144 . 1 1 23 23 PHE HD1 H 1 7.166 0.0 . 3 . . . 23 PHE HD . 16452 1 145 . 1 1 23 23 PHE HE2 H 1 7.182 0.0 . 3 . . . 23 PHE HE . 16452 1 146 . 1 1 23 23 PHE HE1 H 1 7.182 0.0 . 3 . . . 23 PHE HE . 16452 1 147 . 1 1 23 23 PHE H H 1 8.120 0.0 . . . . . 23 PHE HN . 16452 1 148 . 1 1 24 24 ILE HA H 1 3.588 0.0 . 1 . . . 24 ILE HA . 16452 1 149 . 1 1 24 24 ILE HB H 1 1.913 0.0 . 1 . . . 24 ILE HB . 16452 1 150 . 1 1 24 24 ILE HD11 H 1 0.8030 0.0 . . . . . 24 ILE HD . 16452 1 151 . 1 1 24 24 ILE HD12 H 1 0.8030 0.0 . . . . . 24 ILE HD . 16452 1 152 . 1 1 24 24 ILE HD13 H 1 0.8030 0.0 . . . . . 24 ILE HD . 16452 1 153 . 1 1 24 24 ILE HG12 H 1 1.835 0.0 . . . . . 24 ILE HG11 . 16452 1 154 . 1 1 24 24 ILE HG13 H 1 1.226 0.0 . 2 . . . 24 ILE HG12 . 16452 1 155 . 1 1 24 24 ILE HG22 H 1 0.8884 0.0 . 1 . . . 24 ILE HG2 . 16452 1 156 . 1 1 24 24 ILE HG21 H 1 0.8884 0.0 . 1 . . . 24 ILE HG2 . 16452 1 157 . 1 1 24 24 ILE HG23 H 1 0.8884 0.0 . 1 . . . 24 ILE HG2 . 16452 1 158 . 1 1 24 24 ILE H H 1 8.597 0.0 . . . . . 24 ILE HN . 16452 1 159 . 1 1 25 25 SER HA H 1 4.189 0.0 . 1 . . . 25 SER HA . 16452 1 160 . 1 1 25 25 SER HB2 H 1 3.920 0.0 . . . . . 25 SER HB2 . 16452 1 161 . 1 1 25 25 SER HB3 H 1 3.885 0.0 . 2 . . . 25 SER HB3 . 16452 1 162 . 1 1 25 25 SER H H 1 8.128 0.0 . . . . . 25 SER HN . 16452 1 163 . 1 1 26 26 ARG HA H 1 3.959 0.0 . 1 . . . 26 ARG HA . 16452 1 164 . 1 1 26 26 ARG HB2 H 1 1.683 0.0 . . . . . 26 ARG HB2 . 16452 1 165 . 1 1 26 26 ARG HB3 H 1 1.623 0.0 . 2 . . . 26 ARG HB3 . 16452 1 166 . 1 1 26 26 ARG HD2 H 1 2.999 0.0 . 2 . . . 26 ARG HD . 16452 1 167 . 1 1 26 26 ARG HD3 H 1 2.999 0.0 . 2 . . . 26 ARG HD . 16452 1 168 . 1 1 26 26 ARG HG2 H 1 1.410 0.0 . . . . . 26 ARG HG2 . 16452 1 169 . 1 1 26 26 ARG H H 1 7.870 0.0 . . . . . 26 ARG HN . 16452 1 170 . 1 1 26 26 ARG HH11 H 1 7.117 0.0 . . . . . 26 ARG HH11 . 16452 1 171 . 1 1 27 27 PHE HA H 1 4.083 0.0 . 1 . . . 27 PHE HA . 16452 1 172 . 1 1 27 27 PHE HB2 H 1 3.028 0.0 . . . . . 27 PHE HB2 . 16452 1 173 . 1 1 27 27 PHE HB3 H 1 2.638 0.0 . 2 . . . 27 PHE HB3 . 16452 1 174 . 1 1 27 27 PHE HD2 H 1 7.096 0.0 . 3 . . . 27 PHE HD . 16452 1 175 . 1 1 27 27 PHE HD1 H 1 7.096 0.0 . 3 . . . 27 PHE HD . 16452 1 176 . 1 1 27 27 PHE HE1 H 1 7.131 0.0 . 3 . . . 27 PHE HE . 16452 1 177 . 1 1 27 27 PHE HE2 H 1 7.131 0.0 . 3 . . . 27 PHE HE . 16452 1 178 . 1 1 27 27 PHE H H 1 8.228 0.0 . . . . . 27 PHE HN . 16452 1 179 . 1 1 28 28 ASN HA H 1 4.482 0.0 . 1 . . . 28 ASN HA . 16452 1 180 . 1 1 28 28 ASN HB2 H 1 2.799 0.0 . . . . . 28 ASN HB2 . 16452 1 181 . 1 1 28 28 ASN HB3 H 1 2.747 0.0 . 2 . . . 28 ASN HB3 . 16452 1 182 . 1 1 28 28 ASN H H 1 8.381 0.0 . . . . . 28 ASN HN . 16452 1 183 . 1 1 28 28 ASN HD21 H 1 7.276 0.0 . . . . . 28 ASN HD21 . 16452 1 184 . 1 1 28 28 ASN HD22 H 1 6.505 0.0 . . . . . 28 ASN HD22 . 16452 1 185 . 1 1 29 29 SER HA H 1 4.123 0.0 . 1 . . . 29 SER HA . 16452 1 186 . 1 1 29 29 SER HB2 H 1 3.898 0.0 . . . . . 29 SER HB2 . 16452 1 187 . 1 1 29 29 SER HB3 H 1 3.871 0.0 . 2 . . . 29 SER HB3 . 16452 1 188 . 1 1 29 29 SER H H 1 8.150 0.0 . . . . . 29 SER HN . 16452 1 189 . 1 1 30 30 GLY HA2 H 1 3.761 0.0 . 2 . . . 30 GLY HA . 16452 1 190 . 1 1 30 30 GLY HA3 H 1 3.761 0.0 . 2 . . . 30 GLY HA . 16452 1 191 . 1 1 30 30 GLY H H 1 8.121 0.0 . . . . . 30 GLY HN . 16452 1 192 . 1 1 31 31 TYR HA H 1 4.092 0.0 . 1 . . . 31 TYR HA . 16452 1 193 . 1 1 31 31 TYR HB2 H 1 2.983 0.0 . . . . . 31 TYR HB2 . 16452 1 194 . 1 1 31 31 TYR HB3 H 1 2.776 0.0 . 2 . . . 31 TYR HB3 . 16452 1 195 . 1 1 31 31 TYR HD1 H 1 6.926 0.0 . 3 . . . 31 TYR HD . 16452 1 196 . 1 1 31 31 TYR HD2 H 1 6.926 0.0 . 3 . . . 31 TYR HD . 16452 1 197 . 1 1 31 31 TYR HE1 H 1 6.664 0.0 . 3 . . . 31 TYR HE . 16452 1 198 . 1 1 31 31 TYR HE2 H 1 6.664 0.0 . 3 . . . 31 TYR HE . 16452 1 199 . 1 1 31 31 TYR H H 1 8.032 0.0 . . . . . 31 TYR HN . 16452 1 200 . 1 1 32 32 ILE HA H 1 3.578 0.0 . 1 . . . 32 ILE HA . 16452 1 201 . 1 1 32 32 ILE HB H 1 1.858 0.0 . 1 . . . 32 ILE HB . 16452 1 202 . 1 1 32 32 ILE HD11 H 1 0.8104 0.0 . . . . . 32 ILE HD . 16452 1 203 . 1 1 32 32 ILE HD13 H 1 0.8104 0.0 . . . . . 32 ILE HD . 16452 1 204 . 1 1 32 32 ILE HD12 H 1 0.8104 0.0 . . . . . 32 ILE HD . 16452 1 205 . 1 1 32 32 ILE HG13 H 1 1.163 0.0 . . . . . 32 ILE HG13 . 16452 1 206 . 1 1 32 32 ILE HG12 H 1 1.163 0.0 . . . . . 32 ILE HG12 . 16452 1 207 . 1 1 32 32 ILE H H 1 8.076 0.0 . . . . . 32 ILE HN . 16452 1 208 . 1 1 33 33 LYS HB2 H 1 1.676 0.0 . 2 . . . 33 LYS HB . 16452 1 209 . 1 1 33 33 LYS HB3 H 1 1.676 0.0 . 2 . . . 33 LYS HB . 16452 1 210 . 1 1 33 33 LYS HD3 H 1 1.411 0.0 . . . . . 33 LYS HD3 . 16452 1 211 . 1 1 33 33 LYS HD2 H 1 1.411 0.0 . . . . . 33 LYS HD2 . 16452 1 212 . 1 1 33 33 LYS HE3 H 1 2.819 0.0 . 2 . . . 33 LYS HE . 16452 1 213 . 1 1 33 33 LYS HE2 H 1 2.819 0.0 . 2 . . . 33 LYS HE . 16452 1 214 . 1 1 33 33 LYS HG2 H 1 1.314 0.0 . . . . . 33 LYS HG2 . 16452 1 215 . 1 1 33 33 LYS H H 1 7.933 0.0 . . . . . 33 LYS HN . 16452 1 216 . 1 1 34 34 ALA HA H 1 4.006 0.0 . 1 . . . 34 ALA HA . 16452 1 217 . 1 1 34 34 ALA HB3 H 1 1.307 0.0 . 1 . . . 34 ALA HB . 16452 1 218 . 1 1 34 34 ALA HB2 H 1 1.307 0.0 . 1 . . . 34 ALA HB . 16452 1 219 . 1 1 34 34 ALA HB1 H 1 1.307 0.0 . 1 . . . 34 ALA HB . 16452 1 220 . 1 1 34 34 ALA H H 1 8.072 0.0 . . . . . 34 ALA HN . 16452 1 221 . 1 1 35 35 SER HA H 1 3.989 0.0 . 1 . . . 35 SER HA . 16452 1 222 . 1 1 35 35 SER HB2 H 1 3.846 0.0 . . . . . 35 SER HB2 . 16452 1 223 . 1 1 35 35 SER HB3 H 1 3.658 0.0 . 2 . . . 35 SER HB3 . 16452 1 224 . 1 1 35 35 SER H H 1 8.012 0.0 . . . . . 35 SER HN . 16452 1 225 . 1 1 36 36 GLN HA H 1 3.922 0.0 . 1 . . . 36 GLN HA . 16452 1 226 . 1 1 36 36 GLN HB2 H 1 2.179 0.0 . . . . . 36 GLN HB2 . 16452 1 227 . 1 1 36 36 GLN HG2 H 1 2.471 0.0 . . . . . 36 GLN HG1 . 16452 1 228 . 1 1 36 36 GLN HG3 H 1 2.264 0.0 . 2 . . . 36 GLN HG2 . 16452 1 229 . 1 1 36 36 GLN H H 1 8.102 0.0 . . . . . 36 GLN HN . 16452 1 230 . 1 1 36 36 GLN HE21 H 1 7.102 0.0 . . . . . 36 GLN HE21 . 16452 1 231 . 1 1 36 36 GLN HE22 H 1 6.513 0.0 . . . . . 36 GLN HE22 . 16452 1 232 . 1 1 37 37 GLU HA H 1 3.985 0.0 . 1 . . . 37 GLU HA . 16452 1 233 . 1 1 37 37 GLU HB2 H 1 2.181 0.0 . . . . . 37 GLU HB2 . 16452 1 234 . 1 1 37 37 GLU HB3 H 1 2.123 0.0 . 2 . . . 37 GLU HB3 . 16452 1 235 . 1 1 37 37 GLU HG2 H 1 2.487 0.0 . . . . . 37 GLU HG1 . 16452 1 236 . 1 1 37 37 GLU HG3 H 1 2.355 0.0 . 2 . . . 37 GLU HG2 . 16452 1 237 . 1 1 37 37 GLU H H 1 8.133 0.0 . . . . . 37 GLU HN . 16452 1 238 . 1 1 38 38 LEU HA H 1 4.163 0.0 . 1 . . . 38 LEU HA . 16452 1 239 . 1 1 38 38 LEU HB2 H 1 1.868 0.0 . . . . . 38 LEU HB2 . 16452 1 240 . 1 1 38 38 LEU HB3 H 1 1.680 0.0 . 2 . . . 38 LEU HB3 . 16452 1 241 . 1 1 38 38 LEU HD13 H 1 0.8425 0.0 . . . . . 38 LEU HD . 16452 1 242 . 1 1 38 38 LEU HD11 H 1 0.8425 0.0 . . . . . 38 LEU HD . 16452 1 243 . 1 1 38 38 LEU HD12 H 1 0.8425 0.0 . . . . . 38 LEU HD . 16452 1 244 . 1 1 38 38 LEU HD23 H 1 0.8425 0.0 . . . . . 38 LEU HD . 16452 1 245 . 1 1 38 38 LEU HD21 H 1 0.8425 0.0 . . . . . 38 LEU HD . 16452 1 246 . 1 1 38 38 LEU HD22 H 1 0.8425 0.0 . . . . . 38 LEU HD . 16452 1 247 . 1 1 38 38 LEU HG H 1 1.749 0.0 . . . . . 38 LEU HG . 16452 1 248 . 1 1 39 39 VAL HA H 1 3.654 0.0 . 1 . . . 39 VAL HA . 16452 1 249 . 1 1 39 39 VAL HB H 1 2.109 0.0 . 1 . . . 39 VAL HB . 16452 1 250 . 1 1 39 39 VAL HG11 H 1 1.008 0.0 . 2 . . . 39 VAL HG1 . 16452 1 251 . 1 1 39 39 VAL HG13 H 1 1.008 0.0 . 2 . . . 39 VAL HG1 . 16452 1 252 . 1 1 39 39 VAL HG12 H 1 1.008 0.0 . 2 . . . 39 VAL HG1 . 16452 1 253 . 1 1 39 39 VAL HG22 H 1 0.8779 0.0 . 2 . . . 39 VAL HG2 . 16452 1 254 . 1 1 39 39 VAL HG21 H 1 0.8779 0.0 . 2 . . . 39 VAL HG2 . 16452 1 255 . 1 1 39 39 VAL HG23 H 1 0.8779 0.0 . 2 . . . 39 VAL HG2 . 16452 1 256 . 1 1 39 39 VAL H H 1 8.130 0.0 . . . . . 39 VAL HN . 16452 1 257 . 1 1 40 40 SER HA H 1 4.029 0.0 . 1 . . . 40 SER HA . 16452 1 258 . 1 1 40 40 SER HB2 H 1 3.889 0.0 . . . . . 40 SER HB2 . 16452 1 259 . 1 1 40 40 SER HB3 H 1 3.828 0.0 . 2 . . . 40 SER HB3 . 16452 1 260 . 1 1 40 40 SER H H 1 8.049 0.0 . . . . . 40 SER HN . 16452 1 261 . 1 1 41 41 TYR HA H 1 4.170 0.0 . 1 . . . 41 TYR HA . 16452 1 262 . 1 1 41 41 TYR HB2 H 1 3.103 0.0 . . . . . 41 TYR HB2 . 16452 1 263 . 1 1 41 41 TYR HD1 H 1 7.008 0.0 . 3 . . . 41 TYR HD . 16452 1 264 . 1 1 41 41 TYR HD2 H 1 7.008 0.0 . 3 . . . 41 TYR HD . 16452 1 265 . 1 1 41 41 TYR HE2 H 1 6.678 0.0 . 3 . . . 41 TYR HE . 16452 1 266 . 1 1 41 41 TYR HE1 H 1 6.678 0.0 . 3 . . . 41 TYR HE . 16452 1 267 . 1 1 41 41 TYR H H 1 8.252 0.0 . . . . . 41 TYR HN . 16452 1 268 . 1 1 42 42 THR HA H 1 3.721 0.0 . 1 . . . 42 THR HA . 16452 1 269 . 1 1 42 42 THR HB H 1 4.281 0.0 . 1 . . . 42 THR HB . 16452 1 270 . 1 1 42 42 THR HG21 H 1 1.164 0.0 . 1 . . . 42 THR HG . 16452 1 271 . 1 1 42 42 THR HG22 H 1 1.164 0.0 . 1 . . . 42 THR HG . 16452 1 272 . 1 1 42 42 THR HG23 H 1 1.164 0.0 . 1 . . . 42 THR HG . 16452 1 273 . 1 1 42 42 THR H H 1 8.107 0.0 . . . . . 42 THR HN . 16452 1 274 . 1 1 43 43 ILE HA H 1 3.656 0.0 . 1 . . . 43 ILE HA . 16452 1 275 . 1 1 43 43 ILE HB H 1 1.850 0.0 . 1 . . . 43 ILE HB . 16452 1 276 . 1 1 43 43 ILE HD12 H 1 0.7485 0.0 . . . . . 43 ILE HD . 16452 1 277 . 1 1 43 43 ILE HD13 H 1 0.7485 0.0 . . . . . 43 ILE HD . 16452 1 278 . 1 1 43 43 ILE HD11 H 1 0.7485 0.0 . . . . . 43 ILE HD . 16452 1 279 . 1 1 43 43 ILE HG13 H 1 1.046 0.0 . . . . . 43 ILE HG13 . 16452 1 280 . 1 1 43 43 ILE HG12 H 1 1.046 0.0 . . . . . 43 ILE HG12 . 16452 1 281 . 1 1 43 43 ILE H H 1 8.212 0.0 . . . . . 43 ILE HN . 16452 1 282 . 1 1 44 44 LYS HA H 1 3.934 0.0 . 1 . . . 44 LYS HA . 16452 1 283 . 1 1 44 44 LYS HB2 H 1 1.775 0.0 . . . . . 44 LYS HB2 . 16452 1 284 . 1 1 44 44 LYS HB3 H 1 1.775 0.0 . . . . . 44 LYS HB3 . 16452 1 285 . 1 1 44 44 LYS HD3 H 1 1.546 0.0 . . . . . 44 LYS HD3 . 16452 1 286 . 1 1 44 44 LYS HD2 H 1 1.546 0.0 . . . . . 44 LYS HD2 . 16452 1 287 . 1 1 44 44 LYS HE2 H 1 2.836 0.0 . 2 . . . 44 LYS HE . 16452 1 288 . 1 1 44 44 LYS HE3 H 1 2.836 0.0 . 2 . . . 44 LYS HE . 16452 1 289 . 1 1 44 44 LYS HG2 H 1 1.453 0.0 . . . . . 44 LYS HG2 . 16452 1 290 . 1 1 44 44 LYS H H 1 7.872 0.0 . . . . . 44 LYS HN . 16452 1 291 . 1 1 45 45 LEU HA H 1 3.966 0.0 . 1 . . . 45 LEU HA . 16452 1 292 . 1 1 45 45 LEU HB2 H 1 1.772 0.0 . . . . . 45 LEU HB2 . 16452 1 293 . 1 1 45 45 LEU HB3 H 1 1.471 0.0 . 2 . . . 45 LEU HB3 . 16452 1 294 . 1 1 45 45 LEU HG H 1 1.434 0.0 . 1 . . . 45 LEU HG . 16452 1 295 . 1 1 45 45 LEU H H 1 7.969 0.0 . . . . . 45 LEU HN . 16452 1 296 . 1 1 46 46 SER HA H 1 4.135 0.0 . 1 . . . 46 SER HA . 16452 1 297 . 1 1 46 46 SER HB2 H 1 3.803 0.0 . . . . . 46 SER HB2 . 16452 1 298 . 1 1 46 46 SER HB3 H 1 3.741 0.0 . 2 . . . 46 SER HB3 . 16452 1 299 . 1 1 46 46 SER H H 1 7.643 0.0 . . . . . 46 SER HN . 16452 1 300 . 1 1 47 47 HIS HA H 1 4.568 0.0 . 1 . . . 47 HIS HA . 16452 1 301 . 1 1 47 47 HIS HB2 H 1 3.286 0.0 . . . . . 47 HIS HB2 . 16452 1 302 . 1 1 47 47 HIS HB3 H 1 3.048 0.0 . 2 . . . 47 HIS HB3 . 16452 1 303 . 1 1 47 47 HIS HD2 H 1 7.232 0.0 . . . . . 47 HIS HD2 . 16452 1 304 . 1 1 47 47 HIS HE1 H 1 8.483 0.0 . . . . . 47 HIS HE1 . 16452 1 305 . 1 1 47 47 HIS H H 1 7.783 0.0 . . . . . 47 HIS HN . 16452 1 306 . 1 1 48 48 ASP HA H 1 4.877 0.0 . 1 . . . 48 ASP HA . 16452 1 307 . 1 1 48 48 ASP HB2 H 1 2.845 0.0 . . . . . 48 ASP HB2 . 16452 1 308 . 1 1 48 48 ASP HB3 H 1 2.713 0.0 . 2 . . . 48 ASP HB3 . 16452 1 309 . 1 1 48 48 ASP H H 1 7.980 0.0 . . . . . 48 ASP HN . 16452 1 310 . 1 1 49 49 PRO HA H 1 4.321 0.0 . 1 . . . 49 PRO HA . 16452 1 311 . 1 1 49 49 PRO HB2 H 1 2.285 0.0 . . . . . 49 PRO HB2 . 16452 1 312 . 1 1 49 49 PRO HB3 H 1 1.969 0.0 . 2 . . . 49 PRO HB3 . 16452 1 313 . 1 1 49 49 PRO HD3 H 1 3.758 0.0 . 2 . . . 49 PRO HD . 16452 1 314 . 1 1 49 49 PRO HD2 H 1 3.758 0.0 . 2 . . . 49 PRO HD . 16452 1 315 . 1 1 49 49 PRO HG2 H 1 1.997 0.0 . . . . . 49 PRO HG1 . 16452 1 316 . 1 1 49 49 PRO HG3 H 1 1.895 0.0 . 2 . . . 49 PRO HG2 . 16452 1 317 . 1 1 50 50 ILE HA H 1 3.841 0.0 . 1 . . . 50 ILE HA . 16452 1 318 . 1 1 50 50 ILE HB H 1 1.948 0.0 . 1 . . . 50 ILE HB . 16452 1 319 . 1 1 50 50 ILE HD12 H 1 0.8333 0.0 . . . . . 50 ILE HD . 16452 1 320 . 1 1 50 50 ILE HD13 H 1 0.8333 0.0 . . . . . 50 ILE HD . 16452 1 321 . 1 1 50 50 ILE HD11 H 1 0.8333 0.0 . . . . . 50 ILE HD . 16452 1 322 . 1 1 50 50 ILE HG12 H 1 1.505 0.0 . . . . . 50 ILE HG11 . 16452 1 323 . 1 1 50 50 ILE HG13 H 1 1.239 0.0 . 2 . . . 50 ILE HG12 . 16452 1 324 . 1 1 50 50 ILE H H 1 7.861 0.0 . . . . . 50 ILE HN . 16452 1 325 . 1 1 51 51 GLU HA H 1 3.910 0.0 . 1 . . . 51 GLU HA . 16452 1 326 . 1 1 51 51 GLU HB2 H 1 1.970 0.0 . . . . . 51 GLU HB2 . 16452 1 327 . 1 1 51 51 GLU HG2 H 1 2.354 0.0 . . . . . 51 GLU HG1 . 16452 1 328 . 1 1 51 51 GLU HG3 H 1 2.321 0.0 . 2 . . . 51 GLU HG2 . 16452 1 329 . 1 1 51 51 GLU H H 1 7.752 0.0 . . . . . 51 GLU HN . 16452 1 330 . 1 1 52 52 TYR HA H 1 4.076 0.0 . 1 . . . 52 TYR HA . 16452 1 331 . 1 1 52 52 TYR HB2 H 1 2.999 0.0 . . . . . 52 TYR HB2 . 16452 1 332 . 1 1 52 52 TYR HD2 H 1 6.982 0.0 . 3 . . . 52 TYR HD . 16452 1 333 . 1 1 52 52 TYR HD1 H 1 6.982 0.0 . 3 . . . 52 TYR HD . 16452 1 334 . 1 1 52 52 TYR HE1 H 1 6.663 0.0 . 3 . . . 52 TYR HE . 16452 1 335 . 1 1 52 52 TYR HE2 H 1 6.663 0.0 . 3 . . . 52 TYR HE . 16452 1 336 . 1 1 52 52 TYR H H 1 7.831 0.0 . . . . . 52 TYR HN . 16452 1 337 . 1 1 53 53 LEU HA H 1 3.977 0.0 . 1 . . . 53 LEU HA . 16452 1 338 . 1 1 53 53 LEU HB2 H 1 1.732 0.0 . . . . . 53 LEU HB2 . 16452 1 339 . 1 1 53 53 LEU HB3 H 1 1.660 0.0 . 2 . . . 53 LEU HB3 . 16452 1 340 . 1 1 53 53 LEU HD13 H 1 0.9017 0.0 . 2 . . . 53 LEU HD1 . 16452 1 341 . 1 1 53 53 LEU HD11 H 1 0.9017 0.0 . 2 . . . 53 LEU HD1 . 16452 1 342 . 1 1 53 53 LEU HD12 H 1 0.9017 0.0 . 2 . . . 53 LEU HD1 . 16452 1 343 . 1 1 53 53 LEU HD23 H 1 0.8754 0.0 . 2 . . . 53 LEU HD2 . 16452 1 344 . 1 1 53 53 LEU HD22 H 1 0.8754 0.0 . 2 . . . 53 LEU HD2 . 16452 1 345 . 1 1 53 53 LEU HD21 H 1 0.8754 0.0 . 2 . . . 53 LEU HD2 . 16452 1 346 . 1 1 53 53 LEU HG H 1 1.658 0.0 . 1 . . . 53 LEU HG . 16452 1 347 . 1 1 53 53 LEU H H 1 7.788 0.0 . . . . . 53 LEU HN . 16452 1 348 . 1 1 54 54 LEU HA H 1 3.900 0.0 . 1 . . . 54 LEU HA . 16452 1 349 . 1 1 54 54 LEU HB2 H 1 1.771 0.0 . . . . . 54 LEU HB2 . 16452 1 350 . 1 1 54 54 LEU HD13 H 1 0.8070 0.0 . 2 . . . 54 LEU HD1 . 16452 1 351 . 1 1 54 54 LEU HD12 H 1 0.8070 0.0 . 2 . . . 54 LEU HD1 . 16452 1 352 . 1 1 54 54 LEU HD11 H 1 0.8070 0.0 . 2 . . . 54 LEU HD1 . 16452 1 353 . 1 1 54 54 LEU HD22 H 1 0.7750 0.0 . 2 . . . 54 LEU HD2 . 16452 1 354 . 1 1 54 54 LEU HD23 H 1 0.7750 0.0 . 2 . . . 54 LEU HD2 . 16452 1 355 . 1 1 54 54 LEU HD21 H 1 0.7750 0.0 . 2 . . . 54 LEU HD2 . 16452 1 356 . 1 1 54 54 LEU HG H 1 1.422 0.0 . 1 . . . 54 LEU HG . 16452 1 357 . 1 1 54 54 LEU H H 1 8.240 0.0 . . . . . 54 LEU HN . 16452 1 358 . 1 1 55 55 GLU HA H 1 3.895 0.0 . 1 . . . 55 GLU HA . 16452 1 359 . 1 1 55 55 GLU HB2 H 1 2.064 0.0 . . . . . 55 GLU HB2 . 16452 1 360 . 1 1 55 55 GLU HB3 H 1 1.985 0.0 . 2 . . . 55 GLU HB3 . 16452 1 361 . 1 1 55 55 GLU HG2 H 1 2.519 0.0 . . . . . 55 GLU HG1 . 16452 1 362 . 1 1 55 55 GLU HG3 H 1 2.295 0.0 . 2 . . . 55 GLU HG2 . 16452 1 363 . 1 1 55 55 GLU H H 1 8.080 0.0 . . . . . 55 GLU HN . 16452 1 364 . 1 1 56 56 GLN HA H 1 3.959 0.0 . 1 . . . 56 GLN HA . 16452 1 365 . 1 1 56 56 GLN HB2 H 1 1.977 0.0 . . . . . 56 GLN HB2 . 16452 1 366 . 1 1 56 56 GLN HG2 H 1 2.100 0.0 . . . . . 56 GLN HG1 . 16452 1 367 . 1 1 56 56 GLN HG3 H 1 2.058 0.0 . 2 . . . 56 GLN HG2 . 16452 1 368 . 1 1 56 56 GLN H H 1 7.946 0.0 . . . . . 56 GLN HN . 16452 1 369 . 1 1 56 56 GLN HE21 H 1 6.532 0.0 . . . . . 56 GLN HE21 . 16452 1 370 . 1 1 56 56 GLN HE22 H 1 6.451 0.0 . . . . . 56 GLN HE22 . 16452 1 371 . 1 1 57 57 ILE HA H 1 3.590 0.0 . 1 . . . 57 ILE HA . 16452 1 372 . 1 1 57 57 ILE HB H 1 1.864 0.0 . 1 . . . 57 ILE HB . 16452 1 373 . 1 1 57 57 ILE HD13 H 1 0.7865 0.0 . . . . . 57 ILE HD . 16452 1 374 . 1 1 57 57 ILE HD11 H 1 0.7865 0.0 . . . . . 57 ILE HD . 16452 1 375 . 1 1 57 57 ILE HD12 H 1 0.7865 0.0 . . . . . 57 ILE HD . 16452 1 376 . 1 1 57 57 ILE HG13 H 1 1.700 0.0 . . . . . 57 ILE HG13 . 16452 1 377 . 1 1 57 57 ILE HG12 H 1 1.700 0.0 . . . . . 57 ILE HG12 . 16452 1 378 . 1 1 57 57 ILE HG22 H 1 1.055 0.0 . 1 . . . 57 ILE HG2 . 16452 1 379 . 1 1 57 57 ILE HG21 H 1 1.055 0.0 . 1 . . . 57 ILE HG2 . 16452 1 380 . 1 1 57 57 ILE HG23 H 1 1.055 0.0 . 1 . . . 57 ILE HG2 . 16452 1 381 . 1 1 57 57 ILE H H 1 8.153 0.0 . . . . . 57 ILE HN . 16452 1 382 . 1 1 58 58 GLN HA H 1 3.957 0.0 . 1 . . . 58 GLN HA . 16452 1 383 . 1 1 58 58 GLN HB2 H 1 2.061 0.0 . . . . . 58 GLN HB2 . 16452 1 384 . 1 1 58 58 GLN HB3 H 1 1.981 0.0 . 2 . . . 58 GLN HB3 . 16452 1 385 . 1 1 58 58 GLN HG2 H 1 2.376 0.0 . . . . . 58 GLN HG1 . 16452 1 386 . 1 1 58 58 GLN HG3 H 1 2.268 0.0 . 2 . . . 58 GLN HG2 . 16452 1 387 . 1 1 58 58 GLN H H 1 8.087 0.0 . . . . . 58 GLN HN . 16452 1 388 . 1 1 58 58 GLN HE21 H 1 7.101 0.0 . . . . . 58 GLN HE21 . 16452 1 389 . 1 1 58 58 GLN HE22 H 1 6.585 0.0 . . . . . 58 GLN HE22 . 16452 1 390 . 1 1 59 59 ASN HA H 1 4.405 0.0 . 1 . . . 59 ASN HA . 16452 1 391 . 1 1 59 59 ASN HB2 H 1 2.745 0.0 . . . . . 59 ASN HB2 . 16452 1 392 . 1 1 59 59 ASN HB3 H 1 2.722 0.0 . 2 . . . 59 ASN HB3 . 16452 1 393 . 1 1 59 59 ASN H H 1 8.140 0.0 . . . . . 59 ASN HN . 16452 1 394 . 1 1 59 59 ASN HD21 H 1 7.399 0.0 . . . . . 59 ASN HD21 . 16452 1 395 . 1 1 59 59 ASN HD22 H 1 6.730 0.0 . . . . . 59 ASN HD22 . 16452 1 396 . 1 1 60 60 LEU HA H 1 4.048 0.0 . 1 . . . 60 LEU HA . 16452 1 397 . 1 1 60 60 LEU HB2 H 1 1.683 0.0 . . . . . 60 LEU HB2 . 16452 1 398 . 1 1 60 60 LEU HB3 H 1 1.539 0.0 . 2 . . . 60 LEU HB3 . 16452 1 399 . 1 1 60 60 LEU HD12 H 1 0.8255 0.0 . 2 . . . 60 LEU HD1 . 16452 1 400 . 1 1 60 60 LEU HD13 H 1 0.8255 0.0 . 2 . . . 60 LEU HD1 . 16452 1 401 . 1 1 60 60 LEU HD11 H 1 0.8255 0.0 . 2 . . . 60 LEU HD1 . 16452 1 402 . 1 1 60 60 LEU HD23 H 1 0.8000 0.0 . 2 . . . 60 LEU HD2 . 16452 1 403 . 1 1 60 60 LEU HD22 H 1 0.8000 0.0 . 2 . . . 60 LEU HD2 . 16452 1 404 . 1 1 60 60 LEU HD21 H 1 0.8000 0.0 . 2 . . . 60 LEU HD2 . 16452 1 405 . 1 1 60 60 LEU HG H 1 1.541 0.0 . 1 . . . 60 LEU HG . 16452 1 406 . 1 1 60 60 LEU H H 1 7.969 0.0 . . . . . 60 LEU HN . 16452 1 407 . 1 1 61 61 HIS HA H 1 4.407 0.0 . 1 . . . 61 HIS HA . 16452 1 408 . 1 1 61 61 HIS HB2 H 1 3.288 0.0 . . . . . 61 HIS HB2 . 16452 1 409 . 1 1 61 61 HIS HB3 H 1 3.158 0.0 . 2 . . . 61 HIS HB3 . 16452 1 410 . 1 1 61 61 HIS HD2 H 1 7.232 0.0 . . . . . 61 HIS HD2 . 16452 1 411 . 1 1 61 61 HIS HE1 H 1 8.434 0.0 . . . . . 61 HIS HE1 . 16452 1 412 . 1 1 61 61 HIS H H 1 8.058 0.0 . . . . . 61 HIS HN . 16452 1 413 . 1 1 62 62 ARG HA H 1 4.031 0.0 . 1 . . . 62 ARG HA . 16452 1 414 . 1 1 62 62 ARG HB2 H 1 1.845 0.0 . . . . . 62 ARG HB2 . 16452 1 415 . 1 1 62 62 ARG HB3 H 1 1.667 0.0 . 2 . . . 62 ARG HB3 . 16452 1 416 . 1 1 62 62 ARG HD3 H 1 3.132 0.0 . 2 . . . 62 ARG HD . 16452 1 417 . 1 1 62 62 ARG HD2 H 1 3.132 0.0 . 2 . . . 62 ARG HD . 16452 1 418 . 1 1 62 62 ARG HG2 H 1 1.520 0.0 . . . . . 62 ARG HG2 . 16452 1 419 . 1 1 62 62 ARG H H 1 7.891 0.0 . . . . . 62 ARG HN . 16452 1 420 . 1 1 62 62 ARG HH11 H 1 7.197 0.0 . . . . . 62 ARG HH11 . 16452 1 421 . 1 1 63 63 VAL HA H 1 3.898 0.0 . 1 . . . 63 VAL HA . 16452 1 422 . 1 1 63 63 VAL HB H 1 2.093 0.0 . 1 . . . 63 VAL HB . 16452 1 423 . 1 1 63 63 VAL HG12 H 1 0.9389 0.0 . 2 . . . 63 VAL HG1 . 16452 1 424 . 1 1 63 63 VAL HG13 H 1 0.9389 0.0 . 2 . . . 63 VAL HG1 . 16452 1 425 . 1 1 63 63 VAL HG11 H 1 0.9389 0.0 . 2 . . . 63 VAL HG1 . 16452 1 426 . 1 1 63 63 VAL HG21 H 1 0.8650 0.0 . 2 . . . 63 VAL HG2 . 16452 1 427 . 1 1 63 63 VAL HG23 H 1 0.8650 0.0 . 2 . . . 63 VAL HG2 . 16452 1 428 . 1 1 63 63 VAL HG22 H 1 0.8650 0.0 . 2 . . . 63 VAL HG2 . 16452 1 429 . 1 1 63 63 VAL H H 1 7.939 0.0 . . . . . 63 VAL HN . 16452 1 430 . 1 1 64 64 THR HA H 1 4.115 0.0 . 1 . . . 64 THR HA . 16452 1 431 . 1 1 64 64 THR HB H 1 4.116 0.0 . 1 . . . 64 THR HB . 16452 1 432 . 1 1 64 64 THR HG22 H 1 1.116 0.0 . 1 . . . 64 THR HG . 16452 1 433 . 1 1 64 64 THR HG23 H 1 1.116 0.0 . 1 . . . 64 THR HG . 16452 1 434 . 1 1 64 64 THR HG21 H 1 1.116 0.0 . 1 . . . 64 THR HG . 16452 1 435 . 1 1 64 64 THR H H 1 7.810 0.0 . . . . . 64 THR HN . 16452 1 436 . 1 1 65 65 LEU HA H 1 4.793 0.0 . 1 . . . 65 LEU HA . 16452 1 437 . 1 1 65 65 LEU HB2 H 1 1.594 0.0 . . . . . 65 LEU HB2 . 16452 1 438 . 1 1 65 65 LEU HB3 H 1 1.462 0.0 . 2 . . . 65 LEU HB3 . 16452 1 439 . 1 1 65 65 LEU HD12 H 1 0.7720 0.0 . . . . . 65 LEU HD12 . 16452 1 440 . 1 1 65 65 LEU HD13 H 1 0.7720 0.0 . . . . . 65 LEU HD13 . 16452 1 441 . 1 1 65 65 LEU HD11 H 1 0.7720 0.0 . . . . . 65 LEU HD11 . 16452 1 442 . 1 1 65 65 LEU HD21 H 1 0.7660 0.0 . . . . . 65 LEU HD21 . 16452 1 443 . 1 1 65 65 LEU HD22 H 1 0.7660 0.0 . . . . . 65 LEU HD22 . 16452 1 444 . 1 1 65 65 LEU HD23 H 1 0.7660 0.0 . . . . . 65 LEU HD23 . 16452 1 445 . 1 1 65 65 LEU HG H 1 1.461 0.0 . 1 . . . 65 LEU HG . 16452 1 446 . 1 1 65 65 LEU H H 1 7.814 0.0 . . . . . 65 LEU HN . 16452 1 447 . 1 1 66 66 ALA HA H 1 4.156 0.0 . 1 . . . 66 ALA HA . 16452 1 448 . 1 1 66 66 ALA HB3 H 1 1.323 0.0 . 1 . . . 66 ALA HB . 16452 1 449 . 1 1 66 66 ALA HB1 H 1 1.323 0.0 . 1 . . . 66 ALA HB . 16452 1 450 . 1 1 66 66 ALA HB2 H 1 1.323 0.0 . 1 . . . 66 ALA HB . 16452 1 451 . 1 1 66 66 ALA H H 1 7.783 0.0 . . . . . 66 ALA HN . 16452 1 452 . 1 1 67 67 GLU HA H 1 4.253 0.0 . 1 . . . 67 GLU HA . 16452 1 453 . 1 1 67 67 GLU HB2 H 1 2.062 0.0 . . . . . 67 GLU HB2 . 16452 1 454 . 1 1 67 67 GLU HB3 H 1 1.904 0.0 . 2 . . . 67 GLU HB3 . 16452 1 455 . 1 1 67 67 GLU HG2 H 1 2.416 0.0 . . . . . 67 GLU HG1 . 16452 1 456 . 1 1 67 67 GLU HG3 H 1 2.354 0.0 . 2 . . . 67 GLU HG2 . 16452 1 457 . 1 1 67 67 GLU H H 1 7.850 0.0 . . . . . 67 GLU HN . 16452 1 458 . 1 1 68 68 GLY HA2 H 1 3.982 0.0 . . . . . 68 GLY HA1 . 16452 1 459 . 1 1 68 68 GLY HA3 H 1 3.840 0.0 . 2 . . . 68 GLY HA2 . 16452 1 460 . 1 1 68 68 GLY H H 1 7.760 0.0 . . . . . 68 GLY HN . 16452 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 1 1 . 1 1 2 2 Q HA H 2 4.169 4.721 -0.552 2 1 . 1 1 2 2 Q H H 2 8.694 7.770 0.924 3 1 . 1 1 3 3 N HA H 3 4.508 4.545 -0.037 4 1 . 1 1 3 3 N H H 3 8.158 8.902 -0.744 5 1 . 1 1 4 4 H HA H 4 4.589 4.837 -0.248 6 1 . 1 1 4 4 H H H 4 8.020 7.883 0.137 7 1 . 1 1 5 5 I HA H 5 4.017 3.996 0.021 8 1 . 1 1 5 5 I H H 5 7.956 8.359 -0.403 9 1 . 1 1 6 6 E HA H 6 4.255 4.331 -0.076 10 1 . 1 1 6 6 E H H 6 8.174 7.761 0.413 11 1 . 1 1 7 7 Q HA H 7 4.470 4.840 -0.370 12 1 . 1 1 7 7 Q H H 7 8.009 8.908 -0.899 13 1 . 1 1 8 8 P HA H 8 4.213 4.607 -0.394 14 1 . 1 1 9 9 F HA H 9 4.342 4.273 0.069 15 1 . 1 1 9 9 F H H 9 7.898 8.205 -0.307 16 1 . 1 1 10 10 Y HA H 10 4.281 4.220 0.061 17 1 . 1 1 10 10 Y H H 10 7.523 8.457 -0.934 18 1 . 1 1 11 11 L HA H 11 4.082 3.827 0.255 19 1 . 1 1 11 11 L H H 11 7.665 8.249 -0.584 20 1 . 1 1 12 12 M HA H 12 4.210 3.957 0.253 21 1 . 1 1 12 12 M H H 12 7.823 8.275 -0.452 22 1 . 1 1 13 13 G H H 13 8.055 8.187 -0.132 23 1 . 1 1 14 14 R HA H 14 3.986 4.299 -0.313 24 1 . 1 1 14 14 R H H 14 8.081 7.680 0.401 25 1 . 1 1 15 15 D HA H 15 4.344 4.527 -0.183 26 1 . 1 1 15 15 D H H 15 8.291 8.305 -0.014 27 1 . 1 1 16 16 K HA H 16 3.986 3.965 0.021 28 1 . 1 1 16 16 K H H 16 7.935 7.806 0.129 29 1 . 1 1 17 17 A HA H 17 4.001 4.052 -0.051 30 1 . 1 1 17 17 A H H 17 7.923 8.221 -0.298 31 1 . 1 1 18 18 L HA H 18 4.006 4.050 -0.044 32 1 . 1 1 18 18 L H H 18 7.977 8.140 -0.163 33 1 . 1 1 19 19 A HA H 19 4.080 4.143 -0.063 34 1 . 1 1 19 19 A H H 19 7.765 8.844 -1.079 35 1 . 1 1 20 20 V HA H 20 3.685 3.797 -0.112 36 1 . 1 1 20 20 V H H 20 8.080 7.506 0.574 37 1 . 1 1 21 21 E HA H 21 3.940 4.263 -0.323 38 1 . 1 1 21 21 E H H 21 8.171 7.754 0.417 39 1 . 1 1 22 22 Q HA H 22 3.946 4.042 -0.096 40 1 . 1 1 22 22 Q H H 22 8.428 7.883 0.545 41 1 . 1 1 23 23 F HA H 23 4.149 4.446 -0.297 42 1 . 1 1 23 23 F H H 23 8.120 7.720 0.400 43 1 . 1 1 24 24 I HA H 24 3.588 3.984 -0.396 44 1 . 1 1 24 24 I H H 24 8.597 7.513 1.084 45 1 . 1 1 25 25 S HA H 25 4.189 4.206 -0.017 46 1 . 1 1 25 25 S H H 25 8.128 8.055 0.073 47 1 . 1 1 26 26 R HA H 26 3.959 4.185 -0.226 48 1 . 1 1 26 26 R H H 26 7.870 7.730 0.140 49 1 . 1 1 27 27 F HA H 27 4.083 4.333 -0.250 50 1 . 1 1 27 27 F H H 27 8.228 8.180 0.048 51 1 . 1 1 28 28 N HA H 28 4.482 4.479 0.003 52 1 . 1 1 28 28 N H H 28 8.381 8.200 0.181 53 1 . 1 1 29 29 S HA H 29 4.123 4.236 -0.113 54 1 . 1 1 29 29 S H H 29 8.150 8.558 -0.408 55 1 . 1 1 30 30 G H H 30 8.121 8.585 -0.464 56 1 . 1 1 31 31 Y HA H 31 4.092 4.211 -0.119 57 1 . 1 1 31 31 Y H H 31 8.032 8.920 -0.888 58 1 . 1 1 32 32 I HA H 32 3.578 3.940 -0.362 59 1 . 1 1 32 32 I H H 32 8.076 7.645 0.431 60 1 . 1 1 33 33 K H H 33 7.933 7.762 0.171 61 1 . 1 1 34 34 A HA H 34 4.006 4.269 -0.263 62 1 . 1 1 34 34 A H H 34 8.072 7.220 0.852 63 1 . 1 1 35 35 S HA H 35 3.989 3.812 0.177 64 1 . 1 1 35 35 S H H 35 8.012 7.761 0.251 65 1 . 1 1 36 36 Q HA H 36 3.922 3.962 -0.040 66 1 . 1 1 36 36 Q H H 36 8.102 7.948 0.154 67 1 . 1 1 37 37 E HA H 37 3.985 4.015 -0.030 68 1 . 1 1 37 37 E H H 37 8.133 8.126 0.007 69 1 . 1 1 38 38 L HA H 38 4.163 4.107 0.056 70 1 . 1 1 39 39 V HA H 39 3.654 3.732 -0.078 71 1 . 1 1 39 39 V H H 39 8.130 8.053 0.077 72 1 . 1 1 40 40 S HA H 40 4.029 4.175 -0.146 73 1 . 1 1 40 40 S H H 40 8.049 7.543 0.506 74 1 . 1 1 41 41 Y HA H 41 4.170 4.173 -0.003 75 1 . 1 1 41 41 Y H H 41 8.252 7.455 0.797 76 1 . 1 1 42 42 T HA H 42 3.721 4.223 -0.502 77 1 . 1 1 42 42 T H H 42 8.107 7.516 0.591 78 1 . 1 1 43 43 I HA H 43 3.656 2.420 1.236 79 1 . 1 1 43 43 I H H 43 8.212 7.059 1.153 80 1 . 1 1 44 44 K HA H 44 3.934 4.352 -0.418 81 1 . 1 1 44 44 K H H 44 7.872 7.412 0.460 82 1 . 1 1 45 45 L HA H 45 3.966 4.460 -0.494 83 1 . 1 1 45 45 L H H 45 7.969 7.745 0.224 84 1 . 1 1 46 46 S HA H 46 4.135 4.086 0.049 85 1 . 1 1 46 46 S H H 46 7.643 9.011 -1.368 86 1 . 1 1 47 47 H HA H 47 4.568 4.763 -0.195 87 1 . 1 1 47 47 H H H 47 7.783 8.088 -0.305 88 1 . 1 1 48 48 D HA H 48 4.877 4.982 -0.105 89 1 . 1 1 48 48 D H H 48 7.980 7.757 0.223 90 1 . 1 1 49 49 P HA H 49 4.321 4.321 0.000 91 1 . 1 1 50 50 I HA H 50 3.841 3.854 -0.013 92 1 . 1 1 50 50 I H H 50 7.861 7.396 0.465 93 1 . 1 1 51 51 E HA H 51 3.910 4.215 -0.305 94 1 . 1 1 51 51 E H H 51 7.752 8.171 -0.419 95 1 . 1 1 52 52 Y HA H 52 4.076 4.338 -0.262 96 1 . 1 1 52 52 Y H H 52 7.831 7.488 0.343 97 1 . 1 1 53 53 L HA H 53 3.977 4.104 -0.127 98 1 . 1 1 53 53 L H H 53 7.788 8.418 -0.630 99 1 . 1 1 54 54 L HA H 54 3.900 4.114 -0.214 100 1 . 1 1 54 54 L H H 54 8.240 7.811 0.429 101 1 . 1 1 55 55 E HA H 55 3.895 4.054 -0.159 102 1 . 1 1 55 55 E H H 55 8.080 8.056 0.024 103 1 . 1 1 56 56 Q HA H 56 3.959 4.106 -0.147 104 1 . 1 1 56 56 Q H H 56 7.946 7.626 0.320 105 1 . 1 1 57 57 I HA H 57 3.590 4.002 -0.412 106 1 . 1 1 57 57 I H H 57 8.153 7.400 0.753 107 1 . 1 1 58 58 Q HA H 58 3.957 4.101 -0.144 108 1 . 1 1 58 58 Q H H 58 8.087 7.925 0.162 109 1 . 1 1 59 59 N HA H 59 4.405 4.535 -0.130 110 1 . 1 1 59 59 N H H 59 8.140 7.684 0.456 111 1 . 1 1 60 60 L HA H 60 4.048 4.057 -0.009 112 1 . 1 1 60 60 L H H 60 7.969 8.127 -0.158 113 1 . 1 1 61 61 H HA H 61 4.407 4.399 0.008 114 1 . 1 1 61 61 H H H 61 8.058 7.995 0.063 115 1 . 1 1 62 62 R HA H 62 4.031 4.133 -0.102 116 1 . 1 1 62 62 R H H 62 7.891 8.215 -0.324 117 1 . 1 1 63 63 V HA H 63 3.898 3.777 0.121 118 1 . 1 1 63 63 V H H 63 7.939 8.140 -0.201 119 1 . 1 1 64 64 T HA H 64 4.115 4.287 -0.172 120 1 . 1 1 64 64 T H H 64 7.810 7.968 -0.158 121 1 . 1 1 65 65 L HA H 65 4.793 4.273 0.520 122 1 . 1 1 65 65 L H H 65 7.814 7.302 0.512 123 1 . 1 1 66 66 A HA H 66 4.156 3.988 0.168 124 1 . 1 1 66 66 A H H 66 7.783 7.899 -0.116 125 1 . 1 1 67 67 E HA H 67 4.253 4.715 -0.462 126 1 . 1 1 67 67 E H H 67 7.850 8.271 -0.421 127 2 . 1 1 2 2 Q HA H 2 4.169 4.371 -0.202 128 2 . 1 1 2 2 Q H H 2 8.694 8.115 0.579 129 2 . 1 1 3 3 N HA H 3 4.508 4.908 -0.400 130 2 . 1 1 3 3 N H H 3 8.158 8.717 -0.559 131 2 . 1 1 4 4 H HA H 4 4.589 4.363 0.226 132 2 . 1 1 4 4 H H H 4 8.020 7.660 0.360 133 2 . 1 1 5 5 I HA H 5 4.017 4.455 -0.438 134 2 . 1 1 5 5 I H H 5 7.956 8.742 -0.786 135 2 . 1 1 6 6 E HA H 6 4.255 4.464 -0.209 136 2 . 1 1 6 6 E H H 6 8.174 7.813 0.361 137 2 . 1 1 7 7 Q HA H 7 4.470 5.180 -0.710 138 2 . 1 1 7 7 Q H H 7 8.009 8.461 -0.452 139 2 . 1 1 8 8 P HA H 8 4.213 4.618 -0.405 140 2 . 1 1 9 9 F HA H 9 4.342 4.293 0.049 141 2 . 1 1 9 9 F H H 9 7.898 8.043 -0.145 142 2 . 1 1 10 10 Y HA H 10 4.281 3.910 0.371 143 2 . 1 1 10 10 Y H H 10 7.523 8.215 -0.692 144 2 . 1 1 11 11 L HA H 11 4.082 3.870 0.212 145 2 . 1 1 11 11 L H H 11 7.665 8.547 -0.882 146 2 . 1 1 12 12 M HA H 12 4.210 4.250 -0.040 147 2 . 1 1 12 12 M H H 12 7.823 8.212 -0.389 148 2 . 1 1 13 13 G H H 13 8.055 8.071 -0.016 149 2 . 1 1 14 14 R HA H 14 3.986 4.076 -0.090 150 2 . 1 1 14 14 R H H 14 8.081 8.389 -0.308 151 2 . 1 1 15 15 D HA H 15 4.344 4.718 -0.374 152 2 . 1 1 15 15 D H H 15 8.291 8.623 -0.332 153 2 . 1 1 16 16 K HA H 16 3.986 4.035 -0.049 154 2 . 1 1 16 16 K H H 16 7.935 8.110 -0.175 155 2 . 1 1 17 17 A HA H 17 4.001 4.091 -0.090 156 2 . 1 1 17 17 A H H 17 7.923 8.219 -0.296 157 2 . 1 1 18 18 L HA H 18 4.006 4.131 -0.125 158 2 . 1 1 18 18 L H H 18 7.977 7.910 0.067 159 2 . 1 1 19 19 A HA H 19 4.080 4.148 -0.068 160 2 . 1 1 19 19 A H H 19 7.765 8.980 -1.215 161 2 . 1 1 20 20 V HA H 20 3.685 3.856 -0.171 162 2 . 1 1 20 20 V H H 20 8.080 7.882 0.198 163 2 . 1 1 21 21 E HA H 21 3.940 4.044 -0.104 164 2 . 1 1 21 21 E H H 21 8.171 7.721 0.450 165 2 . 1 1 22 22 Q HA H 22 3.946 4.047 -0.101 166 2 . 1 1 22 22 Q H H 22 8.428 7.419 1.009 167 2 . 1 1 23 23 F HA H 23 4.149 4.431 -0.282 168 2 . 1 1 23 23 F H H 23 8.120 7.948 0.172 169 2 . 1 1 24 24 I HA H 24 3.588 3.756 -0.168 170 2 . 1 1 24 24 I H H 24 8.597 7.922 0.675 171 2 . 1 1 25 25 S HA H 25 4.189 4.239 -0.050 172 2 . 1 1 25 25 S H H 25 8.128 7.817 0.311 173 2 . 1 1 26 26 R HA H 26 3.959 4.467 -0.508 174 2 . 1 1 26 26 R H H 26 7.870 7.543 0.327 175 2 . 1 1 27 27 F HA H 27 4.083 4.380 -0.297 176 2 . 1 1 27 27 F H H 27 8.228 8.352 -0.124 177 2 . 1 1 28 28 N HA H 28 4.482 5.056 -0.574 178 2 . 1 1 28 28 N H H 28 8.381 7.823 0.558 179 2 . 1 1 29 29 S HA H 29 4.123 4.548 -0.425 180 2 . 1 1 29 29 S H H 29 8.150 9.076 -0.926 181 2 . 1 1 30 30 G H H 30 8.121 8.460 -0.339 182 2 . 1 1 31 31 Y HA H 31 4.092 4.167 -0.075 183 2 . 1 1 31 31 Y H H 31 8.032 8.094 -0.062 184 2 . 1 1 32 32 I HA H 32 3.578 3.744 -0.166 185 2 . 1 1 32 32 I H H 32 8.076 7.597 0.479 186 2 . 1 1 33 33 K H H 33 7.933 7.856 0.077 187 2 . 1 1 34 34 A HA H 34 4.006 4.126 -0.120 188 2 . 1 1 34 34 A H H 34 8.072 7.871 0.201 189 2 . 1 1 35 35 S HA H 35 3.989 3.900 0.089 190 2 . 1 1 35 35 S H H 35 8.012 7.486 0.526 191 2 . 1 1 36 36 Q HA H 36 3.922 3.987 -0.065 192 2 . 1 1 36 36 Q H H 36 8.102 7.844 0.258 193 2 . 1 1 37 37 E HA H 37 3.985 4.092 -0.107 194 2 . 1 1 37 37 E H H 37 8.133 7.870 0.263 195 2 . 1 1 38 38 L HA H 38 4.163 4.028 0.135 196 2 . 1 1 39 39 V HA H 39 3.654 3.651 0.003 197 2 . 1 1 39 39 V H H 39 8.130 7.948 0.182 198 2 . 1 1 40 40 S HA H 40 4.029 4.267 -0.238 199 2 . 1 1 40 40 S H H 40 8.049 7.653 0.396 200 2 . 1 1 41 41 Y HA H 41 4.170 4.297 -0.127 201 2 . 1 1 41 41 Y H H 41 8.252 7.744 0.508 202 2 . 1 1 42 42 T HA H 42 3.721 4.266 -0.545 203 2 . 1 1 42 42 T H H 42 8.107 7.557 0.550 204 2 . 1 1 43 43 I HA H 43 3.656 3.870 -0.214 205 2 . 1 1 43 43 I H H 43 8.212 7.350 0.862 206 2 . 1 1 44 44 K HA H 44 3.934 4.554 -0.620 207 2 . 1 1 44 44 K H H 44 7.872 7.388 0.484 208 2 . 1 1 45 45 L HA H 45 3.966 4.343 -0.377 209 2 . 1 1 45 45 L H H 45 7.969 8.322 -0.353 210 2 . 1 1 46 46 S HA H 46 4.135 4.748 -0.613 211 2 . 1 1 46 46 S H H 46 7.643 8.605 -0.962 212 2 . 1 1 47 47 H HA H 47 4.568 4.123 0.445 213 2 . 1 1 47 47 H H H 47 7.783 9.654 -1.871 214 2 . 1 1 48 48 D HA H 48 4.877 4.231 0.646 215 2 . 1 1 48 48 D H H 48 7.980 8.450 -0.470 216 2 . 1 1 49 49 P HA H 49 4.321 4.412 -0.091 217 2 . 1 1 50 50 I HA H 50 3.841 3.854 -0.013 218 2 . 1 1 50 50 I H H 50 7.861 7.726 0.135 219 2 . 1 1 51 51 E HA H 51 3.910 4.151 -0.241 220 2 . 1 1 51 51 E H H 51 7.752 8.282 -0.530 221 2 . 1 1 52 52 Y HA H 52 4.076 4.206 -0.130 222 2 . 1 1 52 52 Y H H 52 7.831 8.113 -0.282 223 2 . 1 1 53 53 L HA H 53 3.977 4.066 -0.089 224 2 . 1 1 53 53 L H H 53 7.788 8.415 -0.627 225 2 . 1 1 54 54 L HA H 54 3.900 4.043 -0.143 226 2 . 1 1 54 54 L H H 54 8.240 8.053 0.187 227 2 . 1 1 55 55 E HA H 55 3.895 4.041 -0.146 228 2 . 1 1 55 55 E H H 55 8.080 8.068 0.012 229 2 . 1 1 56 56 Q HA H 56 3.959 4.026 -0.067 230 2 . 1 1 56 56 Q H H 56 7.946 7.711 0.235 231 2 . 1 1 57 57 I HA H 57 3.590 3.945 -0.355 232 2 . 1 1 57 57 I H H 57 8.153 7.758 0.395 233 2 . 1 1 58 58 Q HA H 58 3.957 4.159 -0.202 234 2 . 1 1 58 58 Q H H 58 8.087 7.931 0.156 235 2 . 1 1 59 59 N HA H 59 4.405 4.509 -0.104 236 2 . 1 1 59 59 N H H 59 8.140 7.799 0.341 237 2 . 1 1 60 60 L HA H 60 4.048 4.104 -0.056 238 2 . 1 1 60 60 L H H 60 7.969 8.035 -0.066 239 2 . 1 1 61 61 H HA H 61 4.407 4.071 0.336 240 2 . 1 1 61 61 H H H 61 8.058 7.801 0.257 241 2 . 1 1 62 62 R HA H 62 4.031 4.078 -0.047 242 2 . 1 1 62 62 R H H 62 7.891 8.208 -0.317 243 2 . 1 1 63 63 V HA H 63 3.898 3.857 0.041 244 2 . 1 1 63 63 V H H 63 7.939 7.694 0.245 245 2 . 1 1 64 64 T HA H 64 4.115 4.086 0.029 246 2 . 1 1 64 64 T H H 64 7.810 8.281 -0.471 247 2 . 1 1 65 65 L HA H 65 4.793 4.410 0.383 248 2 . 1 1 65 65 L H H 65 7.814 9.240 -1.426 249 2 . 1 1 66 66 A HA H 66 4.156 3.840 0.316 250 2 . 1 1 66 66 A H H 66 7.783 7.922 -0.139 251 2 . 1 1 67 67 E HA H 67 4.253 3.890 0.363 252 2 . 1 1 67 67 E H H 67 7.850 8.505 -0.655 253 3 . 1 1 2 2 Q HA H 2 4.169 4.273 -0.104 254 3 . 1 1 2 2 Q H H 2 8.694 8.754 -0.060 255 3 . 1 1 3 3 N HA H 3 4.508 4.995 -0.487 256 3 . 1 1 3 3 N H H 3 8.158 8.622 -0.464 257 3 . 1 1 4 4 H HA H 4 4.589 4.166 0.423 258 3 . 1 1 4 4 H H H 4 8.020 7.927 0.093 259 3 . 1 1 5 5 I HA H 5 4.017 4.136 -0.119 260 3 . 1 1 5 5 I H H 5 7.956 8.277 -0.321 261 3 . 1 1 6 6 E HA H 6 4.255 4.341 -0.086 262 3 . 1 1 6 6 E H H 6 8.174 8.098 0.076 263 3 . 1 1 7 7 Q HA H 7 4.470 4.896 -0.426 264 3 . 1 1 7 7 Q H H 7 8.009 8.492 -0.483 265 3 . 1 1 8 8 P HA H 8 4.213 4.400 -0.187 266 3 . 1 1 9 9 F HA H 9 4.342 4.205 0.137 267 3 . 1 1 9 9 F H H 9 7.898 8.077 -0.179 268 3 . 1 1 10 10 Y HA H 10 4.281 4.211 0.070 269 3 . 1 1 10 10 Y H H 10 7.523 8.437 -0.914 270 3 . 1 1 11 11 L HA H 11 4.082 3.921 0.161 271 3 . 1 1 11 11 L H H 11 7.665 7.938 -0.273 272 3 . 1 1 12 12 M HA H 12 4.210 4.008 0.202 273 3 . 1 1 12 12 M H H 12 7.823 8.173 -0.350 274 3 . 1 1 13 13 G H H 13 8.055 8.051 0.004 275 3 . 1 1 14 14 R HA H 14 3.986 4.101 -0.115 276 3 . 1 1 14 14 R H H 14 8.081 8.644 -0.563 277 3 . 1 1 15 15 D HA H 15 4.344 4.301 0.043 278 3 . 1 1 15 15 D H H 15 8.291 8.319 -0.028 279 3 . 1 1 16 16 K HA H 16 3.986 3.989 -0.003 280 3 . 1 1 16 16 K H H 16 7.935 7.890 0.045 281 3 . 1 1 17 17 A HA H 17 4.001 4.112 -0.111 282 3 . 1 1 17 17 A H H 17 7.923 8.097 -0.174 283 3 . 1 1 18 18 L HA H 18 4.006 4.132 -0.126 284 3 . 1 1 18 18 L H H 18 7.977 8.301 -0.324 285 3 . 1 1 19 19 A HA H 19 4.080 4.177 -0.097 286 3 . 1 1 19 19 A H H 19 7.765 8.082 -0.317 287 3 . 1 1 20 20 V HA H 20 3.685 3.845 -0.160 288 3 . 1 1 20 20 V H H 20 8.080 7.599 0.481 289 3 . 1 1 21 21 E HA H 21 3.940 4.129 -0.189 290 3 . 1 1 21 21 E H H 21 8.171 8.131 0.040 291 3 . 1 1 22 22 Q HA H 22 3.946 4.095 -0.149 292 3 . 1 1 22 22 Q H H 22 8.428 7.949 0.479 293 3 . 1 1 23 23 F HA H 23 4.149 4.410 -0.261 294 3 . 1 1 23 23 F H H 23 8.120 7.889 0.231 295 3 . 1 1 24 24 I HA H 24 3.588 3.936 -0.348 296 3 . 1 1 24 24 I H H 24 8.597 7.554 1.043 297 3 . 1 1 25 25 S HA H 25 4.189 4.208 -0.019 298 3 . 1 1 25 25 S H H 25 8.128 7.793 0.335 299 3 . 1 1 26 26 R HA H 26 3.959 4.365 -0.406 300 3 . 1 1 26 26 R H H 26 7.870 7.852 0.018 301 3 . 1 1 27 27 F HA H 27 4.083 4.380 -0.297 302 3 . 1 1 27 27 F H H 27 8.228 7.440 0.788 303 3 . 1 1 28 28 N HA H 28 4.482 4.620 -0.138 304 3 . 1 1 28 28 N H H 28 8.381 8.989 -0.608 305 3 . 1 1 29 29 S HA H 29 4.123 4.218 -0.095 306 3 . 1 1 29 29 S H H 29 8.150 8.379 -0.229 307 3 . 1 1 30 30 G H H 30 8.121 8.528 -0.407 308 3 . 1 1 31 31 Y HA H 31 4.092 4.192 -0.100 309 3 . 1 1 31 31 Y H H 31 8.032 8.862 -0.830 310 3 . 1 1 32 32 I HA H 32 3.578 3.956 -0.378 311 3 . 1 1 32 32 I H H 32 8.076 7.961 0.115 312 3 . 1 1 33 33 K H H 33 7.933 7.725 0.208 313 3 . 1 1 34 34 A HA H 34 4.006 4.269 -0.263 314 3 . 1 1 34 34 A H H 34 8.072 7.550 0.522 315 3 . 1 1 35 35 S HA H 35 3.989 3.753 0.236 316 3 . 1 1 35 35 S H H 35 8.012 7.363 0.649 317 3 . 1 1 36 36 Q HA H 36 3.922 4.046 -0.124 318 3 . 1 1 36 36 Q H H 36 8.102 7.656 0.446 319 3 . 1 1 37 37 E HA H 37 3.985 4.125 -0.140 320 3 . 1 1 37 37 E H H 37 8.133 7.906 0.227 321 3 . 1 1 38 38 L HA H 38 4.163 4.153 0.010 322 3 . 1 1 39 39 V HA H 39 3.654 3.717 -0.063 323 3 . 1 1 39 39 V H H 39 8.130 8.055 0.075 324 3 . 1 1 40 40 S HA H 40 4.029 4.293 -0.264 325 3 . 1 1 40 40 S H H 40 8.049 7.662 0.387 326 3 . 1 1 41 41 Y HA H 41 4.170 4.210 -0.040 327 3 . 1 1 41 41 Y H H 41 8.252 7.462 0.790 328 3 . 1 1 42 42 T HA H 42 3.721 4.505 -0.784 329 3 . 1 1 42 42 T H H 42 8.107 7.325 0.782 330 3 . 1 1 43 43 I HA H 43 3.656 3.917 -0.261 331 3 . 1 1 43 43 I H H 43 8.212 7.861 0.351 332 3 . 1 1 44 44 K HA H 44 3.934 4.441 -0.507 333 3 . 1 1 44 44 K H H 44 7.872 7.721 0.151 334 3 . 1 1 45 45 L HA H 45 3.966 4.743 -0.777 335 3 . 1 1 45 45 L H H 45 7.969 7.381 0.588 336 3 . 1 1 46 46 S HA H 46 4.135 4.637 -0.502 337 3 . 1 1 46 46 S H H 46 7.643 8.789 -1.146 338 3 . 1 1 47 47 H HA H 47 4.568 4.162 0.406 339 3 . 1 1 47 47 H H H 47 7.783 8.806 -1.023 340 3 . 1 1 48 48 D HA H 48 4.877 4.996 -0.119 341 3 . 1 1 48 48 D H H 48 7.980 7.985 -0.005 342 3 . 1 1 49 49 P HA H 49 4.321 4.347 -0.026 343 3 . 1 1 50 50 I HA H 50 3.841 3.930 -0.089 344 3 . 1 1 50 50 I H H 50 7.861 7.575 0.286 345 3 . 1 1 51 51 E HA H 51 3.910 4.093 -0.183 346 3 . 1 1 51 51 E H H 51 7.752 8.015 -0.263 347 3 . 1 1 52 52 Y HA H 52 4.076 4.357 -0.281 348 3 . 1 1 52 52 Y H H 52 7.831 7.706 0.125 349 3 . 1 1 53 53 L HA H 53 3.977 4.213 -0.236 350 3 . 1 1 53 53 L H H 53 7.788 8.015 -0.227 351 3 . 1 1 54 54 L HA H 54 3.900 4.131 -0.231 352 3 . 1 1 54 54 L H H 54 8.240 7.539 0.701 353 3 . 1 1 55 55 E HA H 55 3.895 4.022 -0.127 354 3 . 1 1 55 55 E H H 55 8.080 7.683 0.397 355 3 . 1 1 56 56 Q HA H 56 3.959 4.100 -0.141 356 3 . 1 1 56 56 Q H H 56 7.946 7.769 0.177 357 3 . 1 1 57 57 I HA H 57 3.590 4.001 -0.411 358 3 . 1 1 57 57 I H H 57 8.153 7.847 0.306 359 3 . 1 1 58 58 Q HA H 58 3.957 4.087 -0.130 360 3 . 1 1 58 58 Q H H 58 8.087 7.900 0.187 361 3 . 1 1 59 59 N HA H 59 4.405 4.520 -0.115 362 3 . 1 1 59 59 N H H 59 8.140 7.917 0.223 363 3 . 1 1 60 60 L HA H 60 4.048 4.063 -0.015 364 3 . 1 1 60 60 L H H 60 7.969 8.190 -0.221 365 3 . 1 1 61 61 H HA H 61 4.407 4.228 0.179 366 3 . 1 1 61 61 H H H 61 8.058 8.261 -0.203 367 3 . 1 1 62 62 R HA H 62 4.031 4.072 -0.041 368 3 . 1 1 62 62 R H H 62 7.891 8.257 -0.366 369 3 . 1 1 63 63 V HA H 63 3.898 3.782 0.116 370 3 . 1 1 63 63 V H H 63 7.939 7.551 0.388 371 3 . 1 1 64 64 T HA H 64 4.115 4.039 0.076 372 3 . 1 1 64 64 T H H 64 7.810 8.106 -0.296 373 3 . 1 1 65 65 L HA H 65 4.793 4.172 0.621 374 3 . 1 1 65 65 L H H 65 7.814 7.346 0.468 375 3 . 1 1 66 66 A HA H 66 4.156 4.506 -0.350 376 3 . 1 1 66 66 A H H 66 7.783 7.475 0.308 377 3 . 1 1 67 67 E HA H 67 4.253 4.417 -0.164 378 3 . 1 1 67 67 E H H 67 7.850 8.926 -1.076 379 4 . 1 1 2 2 Q HA H 2 4.169 5.004 -0.835 380 4 . 1 1 2 2 Q H H 2 8.694 8.425 0.269 381 4 . 1 1 3 3 N HA H 3 4.508 4.832 -0.324 382 4 . 1 1 3 3 N H H 3 8.158 8.984 -0.826 383 4 . 1 1 4 4 H HA H 4 4.589 4.614 -0.025 384 4 . 1 1 4 4 H H H 4 8.020 8.029 -0.009 385 4 . 1 1 5 5 I HA H 5 4.017 4.297 -0.280 386 4 . 1 1 5 5 I H H 5 7.956 8.598 -0.642 387 4 . 1 1 6 6 E HA H 6 4.255 4.021 0.234 388 4 . 1 1 6 6 E H H 6 8.174 7.524 0.650 389 4 . 1 1 7 7 Q HA H 7 4.470 4.001 0.469 390 4 . 1 1 7 7 Q H H 7 8.009 8.863 -0.854 391 4 . 1 1 8 8 P HA H 8 4.213 4.490 -0.277 392 4 . 1 1 9 9 F HA H 9 4.342 4.347 -0.005 393 4 . 1 1 9 9 F H H 9 7.898 8.107 -0.209 394 4 . 1 1 10 10 Y HA H 10 4.281 4.218 0.063 395 4 . 1 1 10 10 Y H H 10 7.523 8.355 -0.832 396 4 . 1 1 11 11 L HA H 11 4.082 3.750 0.332 397 4 . 1 1 11 11 L H H 11 7.665 8.218 -0.553 398 4 . 1 1 12 12 M HA H 12 4.210 4.143 0.067 399 4 . 1 1 12 12 M H H 12 7.823 7.993 -0.170 400 4 . 1 1 13 13 G H H 13 8.055 7.875 0.180 401 4 . 1 1 14 14 R HA H 14 3.986 4.421 -0.435 402 4 . 1 1 14 14 R H H 14 8.081 8.750 -0.669 403 4 . 1 1 15 15 D HA H 15 4.344 4.293 0.051 404 4 . 1 1 15 15 D H H 15 8.291 8.138 0.153 405 4 . 1 1 16 16 K HA H 16 3.986 3.919 0.067 406 4 . 1 1 16 16 K H H 16 7.935 7.720 0.215 407 4 . 1 1 17 17 A HA H 17 4.001 4.058 -0.057 408 4 . 1 1 17 17 A H H 17 7.923 8.518 -0.595 409 4 . 1 1 18 18 L HA H 18 4.006 4.118 -0.112 410 4 . 1 1 18 18 L H H 18 7.977 8.708 -0.731 411 4 . 1 1 19 19 A HA H 19 4.080 4.200 -0.120 412 4 . 1 1 19 19 A H H 19 7.765 8.144 -0.379 413 4 . 1 1 20 20 V HA H 20 3.685 3.861 -0.176 414 4 . 1 1 20 20 V H H 20 8.080 8.115 -0.035 415 4 . 1 1 21 21 E HA H 21 3.940 4.188 -0.248 416 4 . 1 1 21 21 E H H 21 8.171 8.104 0.067 417 4 . 1 1 22 22 Q HA H 22 3.946 4.068 -0.122 418 4 . 1 1 22 22 Q H H 22 8.428 8.051 0.377 419 4 . 1 1 23 23 F HA H 23 4.149 4.419 -0.270 420 4 . 1 1 23 23 F H H 23 8.120 7.765 0.355 421 4 . 1 1 24 24 I HA H 24 3.588 4.108 -0.520 422 4 . 1 1 24 24 I H H 24 8.597 7.444 1.153 423 4 . 1 1 25 25 S HA H 25 4.189 4.193 -0.004 424 4 . 1 1 25 25 S H H 25 8.128 7.955 0.173 425 4 . 1 1 26 26 R HA H 26 3.959 4.218 -0.259 426 4 . 1 1 26 26 R H H 26 7.870 8.030 -0.160 427 4 . 1 1 27 27 F HA H 27 4.083 4.432 -0.349 428 4 . 1 1 27 27 F H H 27 8.228 7.783 0.445 429 4 . 1 1 28 28 N HA H 28 4.482 4.631 -0.149 430 4 . 1 1 28 28 N H H 28 8.381 9.395 -1.014 431 4 . 1 1 29 29 S HA H 29 4.123 4.213 -0.090 432 4 . 1 1 29 29 S H H 29 8.150 8.374 -0.224 433 4 . 1 1 30 30 G H H 30 8.121 8.575 -0.454 434 4 . 1 1 31 31 Y HA H 31 4.092 4.221 -0.129 435 4 . 1 1 31 31 Y H H 31 8.032 8.381 -0.349 436 4 . 1 1 32 32 I HA H 32 3.578 3.640 -0.062 437 4 . 1 1 32 32 I H H 32 8.076 7.670 0.406 438 4 . 1 1 33 33 K H H 33 7.933 7.476 0.457 439 4 . 1 1 34 34 A HA H 34 4.006 4.367 -0.361 440 4 . 1 1 34 34 A H H 34 8.072 7.129 0.943 441 4 . 1 1 35 35 S HA H 35 3.989 3.747 0.242 442 4 . 1 1 35 35 S H H 35 8.012 8.610 -0.598 443 4 . 1 1 36 36 Q HA H 36 3.922 3.955 -0.033 444 4 . 1 1 36 36 Q H H 36 8.102 7.518 0.584 445 4 . 1 1 37 37 E HA H 37 3.985 4.012 -0.027 446 4 . 1 1 37 37 E H H 37 8.133 8.089 0.044 447 4 . 1 1 38 38 L HA H 38 4.163 4.129 0.034 448 4 . 1 1 39 39 V HA H 39 3.654 3.672 -0.018 449 4 . 1 1 39 39 V H H 39 8.130 8.183 -0.053 450 4 . 1 1 40 40 S HA H 40 4.029 4.240 -0.211 451 4 . 1 1 40 40 S H H 40 8.049 7.527 0.522 452 4 . 1 1 41 41 Y HA H 41 4.170 4.211 -0.041 453 4 . 1 1 41 41 Y H H 41 8.252 7.513 0.739 454 4 . 1 1 42 42 T HA H 42 3.721 4.391 -0.670 455 4 . 1 1 42 42 T H H 42 8.107 7.961 0.146 456 4 . 1 1 43 43 I HA H 43 3.656 3.792 -0.136 457 4 . 1 1 43 43 I H H 43 8.212 8.298 -0.086 458 4 . 1 1 44 44 K HA H 44 3.934 4.357 -0.423 459 4 . 1 1 44 44 K H H 44 7.872 7.498 0.374 460 4 . 1 1 45 45 L HA H 45 3.966 4.475 -0.509 461 4 . 1 1 45 45 L H H 45 7.969 8.532 -0.563 462 4 . 1 1 46 46 S HA H 46 4.135 4.658 -0.523 463 4 . 1 1 46 46 S H H 46 7.643 8.437 -0.794 464 4 . 1 1 47 47 H HA H 47 4.568 4.136 0.432 465 4 . 1 1 47 47 H H H 47 7.783 8.792 -1.009 466 4 . 1 1 48 48 D HA H 48 4.877 4.977 -0.100 467 4 . 1 1 48 48 D H H 48 7.980 7.950 0.030 468 4 . 1 1 49 49 P HA H 49 4.321 4.366 -0.045 469 4 . 1 1 50 50 I HA H 50 3.841 3.862 -0.021 470 4 . 1 1 50 50 I H H 50 7.861 7.544 0.317 471 4 . 1 1 51 51 E HA H 51 3.910 4.132 -0.222 472 4 . 1 1 51 51 E H H 51 7.752 8.122 -0.370 473 4 . 1 1 52 52 Y HA H 52 4.076 4.327 -0.251 474 4 . 1 1 52 52 Y H H 52 7.831 7.632 0.199 475 4 . 1 1 53 53 L HA H 53 3.977 4.168 -0.191 476 4 . 1 1 53 53 L H H 53 7.788 8.632 -0.844 477 4 . 1 1 54 54 L HA H 54 3.900 3.990 -0.090 478 4 . 1 1 54 54 L H H 54 8.240 7.811 0.429 479 4 . 1 1 55 55 E HA H 55 3.895 3.975 -0.080 480 4 . 1 1 55 55 E H H 55 8.080 8.282 -0.202 481 4 . 1 1 56 56 Q HA H 56 3.959 4.089 -0.130 482 4 . 1 1 56 56 Q H H 56 7.946 7.401 0.545 483 4 . 1 1 57 57 I HA H 57 3.590 3.839 -0.249 484 4 . 1 1 57 57 I H H 57 8.153 7.862 0.291 485 4 . 1 1 58 58 Q HA H 58 3.957 4.126 -0.169 486 4 . 1 1 58 58 Q H H 58 8.087 7.768 0.319 487 4 . 1 1 59 59 N HA H 59 4.405 4.530 -0.125 488 4 . 1 1 59 59 N H H 59 8.140 7.782 0.358 489 4 . 1 1 60 60 L HA H 60 4.048 4.092 -0.044 490 4 . 1 1 60 60 L H H 60 7.969 7.677 0.292 491 4 . 1 1 61 61 H HA H 61 4.407 4.058 0.349 492 4 . 1 1 61 61 H H H 61 8.058 7.882 0.176 493 4 . 1 1 62 62 R HA H 62 4.031 4.018 0.013 494 4 . 1 1 62 62 R H H 62 7.891 8.326 -0.435 495 4 . 1 1 63 63 V HA H 63 3.898 3.917 -0.019 496 4 . 1 1 63 63 V H H 63 7.939 8.451 -0.512 497 4 . 1 1 64 64 T HA H 64 4.115 4.226 -0.111 498 4 . 1 1 64 64 T H H 64 7.810 7.769 0.041 499 4 . 1 1 65 65 L HA H 65 4.793 4.184 0.609 500 4 . 1 1 65 65 L H H 65 7.814 7.274 0.540 501 4 . 1 1 66 66 A HA H 66 4.156 4.643 -0.487 502 4 . 1 1 66 66 A H H 66 7.783 7.453 0.330 503 4 . 1 1 67 67 E HA H 67 4.253 4.757 -0.504 504 4 . 1 1 67 67 E H H 67 7.850 8.641 -0.791 505 5 . 1 1 2 2 Q HA H 2 4.169 4.125 0.044 506 5 . 1 1 2 2 Q H H 2 8.694 8.058 0.636 507 5 . 1 1 3 3 N HA H 3 4.508 4.394 0.114 508 5 . 1 1 3 3 N H H 3 8.158 9.444 -1.286 509 5 . 1 1 4 4 H HA H 4 4.589 4.991 -0.402 510 5 . 1 1 4 4 H H H 4 8.020 7.925 0.095 511 5 . 1 1 5 5 I HA H 5 4.017 4.456 -0.439 512 5 . 1 1 5 5 I H H 5 7.956 8.646 -0.690 513 5 . 1 1 6 6 E HA H 6 4.255 4.678 -0.423 514 5 . 1 1 6 6 E H H 6 8.174 7.827 0.347 515 5 . 1 1 7 7 Q HA H 7 4.470 4.875 -0.405 516 5 . 1 1 7 7 Q H H 7 8.009 8.857 -0.848 517 5 . 1 1 8 8 P HA H 8 4.213 4.605 -0.392 518 5 . 1 1 9 9 F HA H 9 4.342 4.369 -0.027 519 5 . 1 1 9 9 F H H 9 7.898 8.279 -0.381 520 5 . 1 1 10 10 Y HA H 10 4.281 4.183 0.098 521 5 . 1 1 10 10 Y H H 10 7.523 8.410 -0.887 522 5 . 1 1 11 11 L HA H 11 4.082 3.774 0.308 523 5 . 1 1 11 11 L H H 11 7.665 8.299 -0.634 524 5 . 1 1 12 12 M HA H 12 4.210 4.250 -0.040 525 5 . 1 1 12 12 M H H 12 7.823 8.013 -0.190 526 5 . 1 1 13 13 G H H 13 8.055 8.146 -0.091 527 5 . 1 1 14 14 R HA H 14 3.986 4.143 -0.157 528 5 . 1 1 14 14 R H H 14 8.081 7.153 0.928 529 5 . 1 1 15 15 D HA H 15 4.344 4.496 -0.152 530 5 . 1 1 15 15 D H H 15 8.291 7.883 0.408 531 5 . 1 1 16 16 K HA H 16 3.986 3.966 0.020 532 5 . 1 1 16 16 K H H 16 7.935 7.683 0.252 533 5 . 1 1 17 17 A HA H 17 4.001 4.029 -0.028 534 5 . 1 1 17 17 A H H 17 7.923 8.153 -0.230 535 5 . 1 1 18 18 L HA H 18 4.006 4.041 -0.035 536 5 . 1 1 18 18 L H H 18 7.977 8.216 -0.239 537 5 . 1 1 19 19 A HA H 19 4.080 4.093 -0.013 538 5 . 1 1 19 19 A H H 19 7.765 8.283 -0.518 539 5 . 1 1 20 20 V HA H 20 3.685 3.959 -0.274 540 5 . 1 1 20 20 V H H 20 8.080 7.916 0.164 541 5 . 1 1 21 21 E HA H 21 3.940 4.104 -0.164 542 5 . 1 1 21 21 E H H 21 8.171 7.970 0.201 543 5 . 1 1 22 22 Q HA H 22 3.946 4.023 -0.077 544 5 . 1 1 22 22 Q H H 22 8.428 7.686 0.742 545 5 . 1 1 23 23 F HA H 23 4.149 4.371 -0.222 546 5 . 1 1 23 23 F H H 23 8.120 7.929 0.191 547 5 . 1 1 24 24 I HA H 24 3.588 3.737 -0.149 548 5 . 1 1 24 24 I H H 24 8.597 7.613 0.984 549 5 . 1 1 25 25 S HA H 25 4.189 4.238 -0.049 550 5 . 1 1 25 25 S H H 25 8.128 7.824 0.304 551 5 . 1 1 26 26 R HA H 26 3.959 4.152 -0.193 552 5 . 1 1 26 26 R H H 26 7.870 7.654 0.216 553 5 . 1 1 27 27 F HA H 27 4.083 4.327 -0.244 554 5 . 1 1 27 27 F H H 27 8.228 8.496 -0.268 555 5 . 1 1 28 28 N HA H 28 4.482 4.544 -0.062 556 5 . 1 1 28 28 N H H 28 8.381 8.306 0.075 557 5 . 1 1 29 29 S HA H 29 4.123 4.248 -0.125 558 5 . 1 1 29 29 S H H 29 8.150 8.427 -0.277 559 5 . 1 1 30 30 G H H 30 8.121 9.231 -1.110 560 5 . 1 1 31 31 Y HA H 31 4.092 4.247 -0.155 561 5 . 1 1 31 31 Y H H 31 8.032 8.290 -0.258 562 5 . 1 1 32 32 I HA H 32 3.578 3.676 -0.098 563 5 . 1 1 32 32 I H H 32 8.076 7.652 0.424 564 5 . 1 1 33 33 K H H 33 7.933 7.769 0.164 565 5 . 1 1 34 34 A HA H 34 4.006 3.967 0.039 566 5 . 1 1 34 34 A H H 34 8.072 8.184 -0.112 567 5 . 1 1 35 35 S HA H 35 3.989 3.986 0.003 568 5 . 1 1 35 35 S H H 35 8.012 7.746 0.266 569 5 . 1 1 36 36 Q HA H 36 3.922 4.023 -0.101 570 5 . 1 1 36 36 Q H H 36 8.102 7.674 0.428 571 5 . 1 1 37 37 E HA H 37 3.985 4.107 -0.122 572 5 . 1 1 37 37 E H H 37 8.133 8.001 0.132 573 5 . 1 1 38 38 L HA H 38 4.163 4.109 0.054 574 5 . 1 1 39 39 V HA H 39 3.654 3.666 -0.012 575 5 . 1 1 39 39 V H H 39 8.130 7.855 0.275 576 5 . 1 1 40 40 S HA H 40 4.029 4.245 -0.216 577 5 . 1 1 40 40 S H H 40 8.049 7.585 0.464 578 5 . 1 1 41 41 Y HA H 41 4.170 4.223 -0.053 579 5 . 1 1 41 41 Y H H 41 8.252 7.798 0.454 580 5 . 1 1 42 42 T HA H 42 3.721 4.192 -0.471 581 5 . 1 1 42 42 T H H 42 8.107 8.008 0.099 582 5 . 1 1 43 43 I HA H 43 3.656 3.871 -0.215 583 5 . 1 1 43 43 I H H 43 8.212 7.677 0.535 584 5 . 1 1 44 44 K HA H 44 3.934 4.427 -0.493 585 5 . 1 1 44 44 K H H 44 7.872 7.523 0.349 586 5 . 1 1 45 45 L HA H 45 3.966 4.614 -0.648 587 5 . 1 1 45 45 L H H 45 7.969 7.802 0.167 588 5 . 1 1 46 46 S HA H 46 4.135 4.717 -0.582 589 5 . 1 1 46 46 S H H 46 7.643 8.581 -0.938 590 5 . 1 1 47 47 H HA H 47 4.568 4.139 0.429 591 5 . 1 1 47 47 H H H 47 7.783 8.852 -1.069 592 5 . 1 1 48 48 D HA H 48 4.877 4.951 -0.074 593 5 . 1 1 48 48 D H H 48 7.980 7.978 0.002 594 5 . 1 1 49 49 P HA H 49 4.321 4.332 -0.011 595 5 . 1 1 50 50 I HA H 50 3.841 3.915 -0.074 596 5 . 1 1 50 50 I H H 50 7.861 7.529 0.332 597 5 . 1 1 51 51 E HA H 51 3.910 4.120 -0.210 598 5 . 1 1 51 51 E H H 51 7.752 8.075 -0.323 599 5 . 1 1 52 52 Y HA H 52 4.076 4.208 -0.132 600 5 . 1 1 52 52 Y H H 52 7.831 7.729 0.102 601 5 . 1 1 53 53 L HA H 53 3.977 4.066 -0.089 602 5 . 1 1 53 53 L H H 53 7.788 8.639 -0.851 603 5 . 1 1 54 54 L HA H 54 3.900 4.107 -0.207 604 5 . 1 1 54 54 L H H 54 8.240 7.493 0.747 605 5 . 1 1 55 55 E HA H 55 3.895 3.974 -0.079 606 5 . 1 1 55 55 E H H 55 8.080 8.124 -0.044 607 5 . 1 1 56 56 Q HA H 56 3.959 4.018 -0.059 608 5 . 1 1 56 56 Q H H 56 7.946 7.193 0.753 609 5 . 1 1 57 57 I HA H 57 3.590 3.856 -0.266 610 5 . 1 1 57 57 I H H 57 8.153 7.769 0.384 611 5 . 1 1 58 58 Q HA H 58 3.957 4.095 -0.138 612 5 . 1 1 58 58 Q H H 58 8.087 8.023 0.064 613 5 . 1 1 59 59 N HA H 59 4.405 4.507 -0.102 614 5 . 1 1 59 59 N H H 59 8.140 7.761 0.379 615 5 . 1 1 60 60 L HA H 60 4.048 4.169 -0.121 616 5 . 1 1 60 60 L H H 60 7.969 7.827 0.142 617 5 . 1 1 61 61 H HA H 61 4.407 4.109 0.298 618 5 . 1 1 61 61 H H H 61 8.058 8.387 -0.329 619 5 . 1 1 62 62 R HA H 62 4.031 4.011 0.020 620 5 . 1 1 62 62 R H H 62 7.891 8.042 -0.151 621 5 . 1 1 63 63 V HA H 63 3.898 3.713 0.185 622 5 . 1 1 63 63 V H H 63 7.939 7.701 0.238 623 5 . 1 1 64 64 T HA H 64 4.115 4.209 -0.094 624 5 . 1 1 64 64 T H H 64 7.810 7.755 0.055 625 5 . 1 1 65 65 L HA H 65 4.793 4.276 0.517 626 5 . 1 1 65 65 L H H 65 7.814 7.225 0.589 627 5 . 1 1 66 66 A HA H 66 4.156 3.816 0.340 628 5 . 1 1 66 66 A H H 66 7.783 8.083 -0.300 629 5 . 1 1 67 67 E HA H 67 4.253 3.872 0.381 630 5 . 1 1 67 67 E H H 67 7.850 8.542 -0.692 631 6 . 1 1 2 2 Q HA H 2 4.169 4.740 -0.571 632 6 . 1 1 2 2 Q H H 2 8.694 7.732 0.962 633 6 . 1 1 3 3 N HA H 3 4.508 5.070 -0.562 634 6 . 1 1 3 3 N H H 3 8.158 8.635 -0.477 635 6 . 1 1 4 4 H HA H 4 4.589 4.488 0.101 636 6 . 1 1 4 4 H H H 4 8.020 7.762 0.258 637 6 . 1 1 5 5 I HA H 5 4.017 4.528 -0.511 638 6 . 1 1 5 5 I H H 5 7.956 8.918 -0.962 639 6 . 1 1 6 6 E HA H 6 4.255 4.414 -0.159 640 6 . 1 1 6 6 E H H 6 8.174 7.537 0.637 641 6 . 1 1 7 7 Q HA H 7 4.470 3.886 0.584 642 6 . 1 1 7 7 Q H H 7 8.009 8.890 -0.881 643 6 . 1 1 8 8 P HA H 8 4.213 4.562 -0.349 644 6 . 1 1 9 9 F HA H 9 4.342 4.419 -0.077 645 6 . 1 1 9 9 F H H 9 7.898 8.166 -0.268 646 6 . 1 1 10 10 Y HA H 10 4.281 4.160 0.121 647 6 . 1 1 10 10 Y H H 10 7.523 8.480 -0.957 648 6 . 1 1 11 11 L HA H 11 4.082 3.921 0.161 649 6 . 1 1 11 11 L H H 11 7.665 8.397 -0.732 650 6 . 1 1 12 12 M HA H 12 4.210 4.576 -0.366 651 6 . 1 1 12 12 M H H 12 7.823 7.876 -0.053 652 6 . 1 1 13 13 G H H 13 8.055 7.858 0.197 653 6 . 1 1 14 14 R HA H 14 3.986 4.449 -0.463 654 6 . 1 1 14 14 R H H 14 8.081 8.197 -0.116 655 6 . 1 1 15 15 D HA H 15 4.344 4.382 -0.038 656 6 . 1 1 15 15 D H H 15 8.291 8.162 0.129 657 6 . 1 1 16 16 K HA H 16 3.986 3.908 0.078 658 6 . 1 1 16 16 K H H 16 7.935 8.084 -0.149 659 6 . 1 1 17 17 A HA H 17 4.001 4.068 -0.067 660 6 . 1 1 17 17 A H H 17 7.923 7.491 0.432 661 6 . 1 1 18 18 L HA H 18 4.006 4.060 -0.054 662 6 . 1 1 18 18 L H H 18 7.977 8.232 -0.255 663 6 . 1 1 19 19 A HA H 19 4.080 3.872 0.208 664 6 . 1 1 19 19 A H H 19 7.765 8.351 -0.586 665 6 . 1 1 20 20 V HA H 20 3.685 3.580 0.105 666 6 . 1 1 20 20 V H H 20 8.080 7.404 0.676 667 6 . 1 1 21 21 E HA H 21 3.940 4.078 -0.138 668 6 . 1 1 21 21 E H H 21 8.171 8.036 0.135 669 6 . 1 1 22 22 Q HA H 22 3.946 4.117 -0.171 670 6 . 1 1 22 22 Q H H 22 8.428 7.883 0.545 671 6 . 1 1 23 23 F HA H 23 4.149 4.360 -0.211 672 6 . 1 1 23 23 F H H 23 8.120 7.814 0.306 673 6 . 1 1 24 24 I HA H 24 3.588 3.723 -0.135 674 6 . 1 1 24 24 I H H 24 8.597 7.682 0.915 675 6 . 1 1 25 25 S HA H 25 4.189 4.234 -0.045 676 6 . 1 1 25 25 S H H 25 8.128 7.871 0.257 677 6 . 1 1 26 26 R HA H 26 3.959 4.384 -0.425 678 6 . 1 1 26 26 R H H 26 7.870 7.294 0.576 679 6 . 1 1 27 27 F HA H 27 4.083 4.377 -0.294 680 6 . 1 1 27 27 F H H 27 8.228 8.100 0.128 681 6 . 1 1 28 28 N HA H 28 4.482 4.840 -0.358 682 6 . 1 1 28 28 N H H 28 8.381 8.003 0.378 683 6 . 1 1 29 29 S HA H 29 4.123 4.708 -0.585 684 6 . 1 1 29 29 S H H 29 8.150 8.650 -0.500 685 6 . 1 1 30 30 G H H 30 8.121 8.362 -0.241 686 6 . 1 1 31 31 Y HA H 31 4.092 4.149 -0.057 687 6 . 1 1 31 31 Y H H 31 8.032 8.099 -0.067 688 6 . 1 1 32 32 I HA H 32 3.578 3.727 -0.149 689 6 . 1 1 32 32 I H H 32 8.076 7.640 0.436 690 6 . 1 1 33 33 K H H 33 7.933 8.028 -0.095 691 6 . 1 1 34 34 A HA H 34 4.006 4.146 -0.140 692 6 . 1 1 34 34 A H H 34 8.072 8.412 -0.340 693 6 . 1 1 35 35 S HA H 35 3.989 4.088 -0.099 694 6 . 1 1 35 35 S H H 35 8.012 7.966 0.046 695 6 . 1 1 36 36 Q HA H 36 3.922 3.986 -0.064 696 6 . 1 1 36 36 Q H H 36 8.102 8.060 0.042 697 6 . 1 1 37 37 E HA H 37 3.985 4.037 -0.052 698 6 . 1 1 37 37 E H H 37 8.133 7.958 0.175 699 6 . 1 1 38 38 L HA H 38 4.163 4.142 0.021 700 6 . 1 1 39 39 V HA H 39 3.654 3.643 0.011 701 6 . 1 1 39 39 V H H 39 8.130 8.287 -0.157 702 6 . 1 1 40 40 S HA H 40 4.029 4.220 -0.191 703 6 . 1 1 40 40 S H H 40 8.049 7.582 0.467 704 6 . 1 1 41 41 Y HA H 41 4.170 4.153 0.017 705 6 . 1 1 41 41 Y H H 41 8.252 7.570 0.682 706 6 . 1 1 42 42 T HA H 42 3.721 4.258 -0.537 707 6 . 1 1 42 42 T H H 42 8.107 7.489 0.618 708 6 . 1 1 43 43 I HA H 43 3.656 3.810 -0.154 709 6 . 1 1 43 43 I H H 43 8.212 8.200 0.012 710 6 . 1 1 44 44 K HA H 44 3.934 4.335 -0.401 711 6 . 1 1 44 44 K H H 44 7.872 7.273 0.599 712 6 . 1 1 45 45 L HA H 45 3.966 4.472 -0.506 713 6 . 1 1 45 45 L H H 45 7.969 8.511 -0.542 714 6 . 1 1 46 46 S HA H 46 4.135 4.669 -0.534 715 6 . 1 1 46 46 S H H 46 7.643 7.792 -0.149 716 6 . 1 1 47 47 H HA H 47 4.568 4.691 -0.123 717 6 . 1 1 47 47 H H H 47 7.783 8.365 -0.582 718 6 . 1 1 48 48 D HA H 48 4.877 4.482 0.395 719 6 . 1 1 48 48 D H H 48 7.980 7.561 0.419 720 6 . 1 1 49 49 P HA H 49 4.321 4.344 -0.023 721 6 . 1 1 50 50 I HA H 50 3.841 3.872 -0.031 722 6 . 1 1 50 50 I H H 50 7.861 7.442 0.419 723 6 . 1 1 51 51 E HA H 51 3.910 4.188 -0.278 724 6 . 1 1 51 51 E H H 51 7.752 7.900 -0.148 725 6 . 1 1 52 52 Y HA H 52 4.076 4.338 -0.262 726 6 . 1 1 52 52 Y H H 52 7.831 7.473 0.358 727 6 . 1 1 53 53 L HA H 53 3.977 4.256 -0.279 728 6 . 1 1 53 53 L H H 53 7.788 8.120 -0.332 729 6 . 1 1 54 54 L HA H 54 3.900 3.966 -0.066 730 6 . 1 1 54 54 L H H 54 8.240 8.156 0.084 731 6 . 1 1 55 55 E HA H 55 3.895 3.971 -0.076 732 6 . 1 1 55 55 E H H 55 8.080 8.064 0.016 733 6 . 1 1 56 56 Q HA H 56 3.959 4.105 -0.146 734 6 . 1 1 56 56 Q H H 56 7.946 7.841 0.105 735 6 . 1 1 57 57 I HA H 57 3.590 4.029 -0.439 736 6 . 1 1 57 57 I H H 57 8.153 7.630 0.523 737 6 . 1 1 58 58 Q HA H 58 3.957 4.074 -0.117 738 6 . 1 1 58 58 Q H H 58 8.087 7.895 0.192 739 6 . 1 1 59 59 N HA H 59 4.405 4.563 -0.158 740 6 . 1 1 59 59 N H H 59 8.140 7.670 0.470 741 6 . 1 1 60 60 L HA H 60 4.048 4.189 -0.141 742 6 . 1 1 60 60 L H H 60 7.969 7.857 0.112 743 6 . 1 1 61 61 H HA H 61 4.407 4.094 0.313 744 6 . 1 1 61 61 H H H 61 8.058 8.112 -0.054 745 6 . 1 1 62 62 R HA H 62 4.031 4.045 -0.014 746 6 . 1 1 62 62 R H H 62 7.891 8.353 -0.462 747 6 . 1 1 63 63 V HA H 63 3.898 3.854 0.044 748 6 . 1 1 63 63 V H H 63 7.939 7.454 0.485 749 6 . 1 1 64 64 T HA H 64 4.115 4.151 -0.036 750 6 . 1 1 64 64 T H H 64 7.810 7.824 -0.014 751 6 . 1 1 65 65 L HA H 65 4.793 4.086 0.707 752 6 . 1 1 65 65 L H H 65 7.814 7.421 0.393 753 6 . 1 1 66 66 A HA H 66 4.156 4.605 -0.449 754 6 . 1 1 66 66 A H H 66 7.783 7.632 0.151 755 6 . 1 1 67 67 E HA H 67 4.253 4.026 0.227 756 6 . 1 1 67 67 E H H 67 7.850 8.253 -0.403 757 7 . 1 1 2 2 Q HA H 2 4.169 4.643 -0.474 758 7 . 1 1 2 2 Q H H 2 8.694 8.313 0.381 759 7 . 1 1 3 3 N HA H 3 4.508 5.006 -0.498 760 7 . 1 1 3 3 N H H 3 8.158 8.750 -0.592 761 7 . 1 1 4 4 H HA H 4 4.589 4.142 0.447 762 7 . 1 1 4 4 H H H 4 8.020 8.781 -0.761 763 7 . 1 1 5 5 I HA H 5 4.017 4.235 -0.218 764 7 . 1 1 5 5 I H H 5 7.956 8.131 -0.175 765 7 . 1 1 6 6 E HA H 6 4.255 4.575 -0.320 766 7 . 1 1 6 6 E H H 6 8.174 7.663 0.511 767 7 . 1 1 7 7 Q HA H 7 4.470 3.897 0.573 768 7 . 1 1 7 7 Q H H 7 8.009 8.845 -0.836 769 7 . 1 1 8 8 P HA H 8 4.213 4.862 -0.649 770 7 . 1 1 9 9 F HA H 9 4.342 4.490 -0.148 771 7 . 1 1 9 9 F H H 9 7.898 8.553 -0.655 772 7 . 1 1 10 10 Y HA H 10 4.281 4.168 0.113 773 7 . 1 1 10 10 Y H H 10 7.523 8.233 -0.710 774 7 . 1 1 11 11 L HA H 11 4.082 4.199 -0.117 775 7 . 1 1 11 11 L H H 11 7.665 7.755 -0.090 776 7 . 1 1 12 12 M HA H 12 4.210 4.300 -0.090 777 7 . 1 1 12 12 M H H 12 7.823 8.255 -0.432 778 7 . 1 1 13 13 G H H 13 8.055 8.035 0.020 779 7 . 1 1 14 14 R HA H 14 3.986 3.975 0.011 780 7 . 1 1 14 14 R H H 14 8.081 8.462 -0.381 781 7 . 1 1 15 15 D HA H 15 4.344 4.622 -0.278 782 7 . 1 1 15 15 D H H 15 8.291 8.842 -0.551 783 7 . 1 1 16 16 K HA H 16 3.986 3.970 0.016 784 7 . 1 1 16 16 K H H 16 7.935 8.160 -0.225 785 7 . 1 1 17 17 A HA H 17 4.001 4.095 -0.094 786 7 . 1 1 17 17 A H H 17 7.923 7.826 0.097 787 7 . 1 1 18 18 L HA H 18 4.006 4.108 -0.102 788 7 . 1 1 18 18 L H H 18 7.977 8.042 -0.065 789 7 . 1 1 19 19 A HA H 19 4.080 4.143 -0.063 790 7 . 1 1 19 19 A H H 19 7.765 7.655 0.110 791 7 . 1 1 20 20 V HA H 20 3.685 3.703 -0.018 792 7 . 1 1 20 20 V H H 20 8.080 7.686 0.394 793 7 . 1 1 21 21 E HA H 21 3.940 4.212 -0.272 794 7 . 1 1 21 21 E H H 21 8.171 8.210 -0.039 795 7 . 1 1 22 22 Q HA H 22 3.946 4.149 -0.203 796 7 . 1 1 22 22 Q H H 22 8.428 7.935 0.493 797 7 . 1 1 23 23 F HA H 23 4.149 4.468 -0.319 798 7 . 1 1 23 23 F H H 23 8.120 7.784 0.336 799 7 . 1 1 24 24 I HA H 24 3.588 3.995 -0.407 800 7 . 1 1 24 24 I H H 24 8.597 7.537 1.060 801 7 . 1 1 25 25 S HA H 25 4.189 4.213 -0.024 802 7 . 1 1 25 25 S H H 25 8.128 7.760 0.368 803 7 . 1 1 26 26 R HA H 26 3.959 4.322 -0.363 804 7 . 1 1 26 26 R H H 26 7.870 7.818 0.052 805 7 . 1 1 27 27 F HA H 27 4.083 4.304 -0.221 806 7 . 1 1 27 27 F H H 27 8.228 7.526 0.702 807 7 . 1 1 28 28 N HA H 28 4.482 4.514 -0.032 808 7 . 1 1 28 28 N H H 28 8.381 8.627 -0.246 809 7 . 1 1 29 29 S HA H 29 4.123 4.258 -0.135 810 7 . 1 1 29 29 S H H 29 8.150 8.072 0.078 811 7 . 1 1 30 30 G H H 30 8.121 9.313 -1.192 812 7 . 1 1 31 31 Y HA H 31 4.092 4.246 -0.154 813 7 . 1 1 31 31 Y H H 31 8.032 8.715 -0.683 814 7 . 1 1 32 32 I HA H 32 3.578 3.870 -0.292 815 7 . 1 1 32 32 I H H 32 8.076 7.542 0.534 816 7 . 1 1 33 33 K H H 33 7.933 7.801 0.132 817 7 . 1 1 34 34 A HA H 34 4.006 4.302 -0.296 818 7 . 1 1 34 34 A H H 34 8.072 7.786 0.286 819 7 . 1 1 35 35 S HA H 35 3.989 3.874 0.115 820 7 . 1 1 35 35 S H H 35 8.012 7.405 0.607 821 7 . 1 1 36 36 Q HA H 36 3.922 4.052 -0.130 822 7 . 1 1 36 36 Q H H 36 8.102 7.738 0.364 823 7 . 1 1 37 37 E HA H 37 3.985 4.153 -0.168 824 7 . 1 1 37 37 E H H 37 8.133 7.831 0.302 825 7 . 1 1 38 38 L HA H 38 4.163 4.271 -0.108 826 7 . 1 1 39 39 V HA H 39 3.654 3.691 -0.037 827 7 . 1 1 39 39 V H H 39 8.130 7.762 0.368 828 7 . 1 1 40 40 S HA H 40 4.029 4.204 -0.175 829 7 . 1 1 40 40 S H H 40 8.049 7.642 0.407 830 7 . 1 1 41 41 Y HA H 41 4.170 4.418 -0.248 831 7 . 1 1 41 41 Y H H 41 8.252 7.806 0.446 832 7 . 1 1 42 42 T HA H 42 3.721 4.524 -0.803 833 7 . 1 1 42 42 T H H 42 8.107 7.374 0.733 834 7 . 1 1 43 43 I HA H 43 3.656 3.913 -0.257 835 7 . 1 1 43 43 I H H 43 8.212 7.872 0.340 836 7 . 1 1 44 44 K HA H 44 3.934 4.559 -0.625 837 7 . 1 1 44 44 K H H 44 7.872 7.560 0.312 838 7 . 1 1 45 45 L HA H 45 3.966 4.596 -0.630 839 7 . 1 1 45 45 L H H 45 7.969 7.660 0.309 840 7 . 1 1 46 46 S HA H 46 4.135 4.708 -0.573 841 7 . 1 1 46 46 S H H 46 7.643 7.831 -0.188 842 7 . 1 1 47 47 H HA H 47 4.568 4.036 0.532 843 7 . 1 1 47 47 H H H 47 7.783 9.157 -1.374 844 7 . 1 1 48 48 D HA H 48 4.877 4.452 0.425 845 7 . 1 1 48 48 D H H 48 7.980 7.979 0.001 846 7 . 1 1 49 49 P HA H 49 4.321 4.441 -0.120 847 7 . 1 1 50 50 I HA H 50 3.841 3.878 -0.037 848 7 . 1 1 50 50 I H H 50 7.861 7.554 0.307 849 7 . 1 1 51 51 E HA H 51 3.910 4.220 -0.310 850 7 . 1 1 51 51 E H H 51 7.752 7.748 0.004 851 7 . 1 1 52 52 Y HA H 52 4.076 4.342 -0.266 852 7 . 1 1 52 52 Y H H 52 7.831 7.539 0.292 853 7 . 1 1 53 53 L HA H 53 3.977 4.141 -0.164 854 7 . 1 1 53 53 L H H 53 7.788 8.493 -0.705 855 7 . 1 1 54 54 L HA H 54 3.900 3.943 -0.043 856 7 . 1 1 54 54 L H H 54 8.240 8.318 -0.078 857 7 . 1 1 55 55 E HA H 55 3.895 4.010 -0.115 858 7 . 1 1 55 55 E H H 55 8.080 8.106 -0.026 859 7 . 1 1 56 56 Q HA H 56 3.959 4.141 -0.182 860 7 . 1 1 56 56 Q H H 56 7.946 7.678 0.268 861 7 . 1 1 57 57 I HA H 57 3.590 3.880 -0.290 862 7 . 1 1 57 57 I H H 57 8.153 7.816 0.337 863 7 . 1 1 58 58 Q HA H 58 3.957 4.114 -0.157 864 7 . 1 1 58 58 Q H H 58 8.087 7.848 0.239 865 7 . 1 1 59 59 N HA H 59 4.405 4.532 -0.127 866 7 . 1 1 59 59 N H H 59 8.140 7.719 0.421 867 7 . 1 1 60 60 L HA H 60 4.048 4.065 -0.017 868 7 . 1 1 60 60 L H H 60 7.969 7.774 0.195 869 7 . 1 1 61 61 H HA H 61 4.407 4.372 0.035 870 7 . 1 1 61 61 H H H 61 8.058 7.642 0.416 871 7 . 1 1 62 62 R HA H 62 4.031 4.061 -0.030 872 7 . 1 1 62 62 R H H 62 7.891 8.240 -0.349 873 7 . 1 1 63 63 V HA H 63 3.898 3.715 0.183 874 7 . 1 1 63 63 V H H 63 7.939 7.786 0.153 875 7 . 1 1 64 64 T HA H 64 4.115 4.022 0.093 876 7 . 1 1 64 64 T H H 64 7.810 8.126 -0.316 877 7 . 1 1 65 65 L HA H 65 4.793 4.065 0.728 878 7 . 1 1 65 65 L H H 65 7.814 8.724 -0.910 879 7 . 1 1 66 66 A HA H 66 4.156 4.728 -0.572 880 7 . 1 1 66 66 A H H 66 7.783 8.578 -0.795 881 7 . 1 1 67 67 E HA H 67 4.253 4.671 -0.418 882 7 . 1 1 67 67 E H H 67 7.850 8.324 -0.474 883 8 . 1 1 2 2 Q HA H 2 4.169 4.759 -0.590 884 8 . 1 1 2 2 Q H H 2 8.694 8.478 0.216 885 8 . 1 1 3 3 N HA H 3 4.508 4.908 -0.400 886 8 . 1 1 3 3 N H H 3 8.158 8.781 -0.623 887 8 . 1 1 4 4 H HA H 4 4.589 4.174 0.415 888 8 . 1 1 4 4 H H H 4 8.020 7.922 0.098 889 8 . 1 1 5 5 I HA H 5 4.017 4.178 -0.161 890 8 . 1 1 5 5 I H H 5 7.956 7.863 0.093 891 8 . 1 1 6 6 E HA H 6 4.255 4.985 -0.730 892 8 . 1 1 6 6 E H H 6 8.174 7.948 0.226 893 8 . 1 1 7 7 Q HA H 7 4.470 4.914 -0.444 894 8 . 1 1 7 7 Q H H 7 8.009 8.296 -0.287 895 8 . 1 1 8 8 P HA H 8 4.213 4.581 -0.368 896 8 . 1 1 9 9 F HA H 9 4.342 4.271 0.071 897 8 . 1 1 9 9 F H H 9 7.898 8.016 -0.118 898 8 . 1 1 10 10 Y HA H 10 4.281 4.024 0.257 899 8 . 1 1 10 10 Y H H 10 7.523 8.208 -0.685 900 8 . 1 1 11 11 L HA H 11 4.082 3.794 0.288 901 8 . 1 1 11 11 L H H 11 7.665 8.334 -0.669 902 8 . 1 1 12 12 M HA H 12 4.210 4.272 -0.062 903 8 . 1 1 12 12 M H H 12 7.823 8.106 -0.283 904 8 . 1 1 13 13 G H H 13 8.055 7.082 0.973 905 8 . 1 1 14 14 R HA H 14 3.986 4.358 -0.372 906 8 . 1 1 14 14 R H H 14 8.081 8.347 -0.266 907 8 . 1 1 15 15 D HA H 15 4.344 4.133 0.211 908 8 . 1 1 15 15 D H H 15 8.291 7.786 0.505 909 8 . 1 1 16 16 K HA H 16 3.986 3.987 -0.001 910 8 . 1 1 16 16 K H H 16 7.935 8.186 -0.251 911 8 . 1 1 17 17 A HA H 17 4.001 4.033 -0.032 912 8 . 1 1 17 17 A H H 17 7.923 8.207 -0.284 913 8 . 1 1 18 18 L HA H 18 4.006 4.062 -0.056 914 8 . 1 1 18 18 L H H 18 7.977 7.877 0.100 915 8 . 1 1 19 19 A HA H 19 4.080 4.115 -0.035 916 8 . 1 1 19 19 A H H 19 7.765 8.861 -1.096 917 8 . 1 1 20 20 V HA H 20 3.685 3.951 -0.266 918 8 . 1 1 20 20 V H H 20 8.080 7.442 0.638 919 8 . 1 1 21 21 E HA H 21 3.940 4.256 -0.316 920 8 . 1 1 21 21 E H H 21 8.171 8.058 0.113 921 8 . 1 1 22 22 Q HA H 22 3.946 4.052 -0.106 922 8 . 1 1 22 22 Q H H 22 8.428 7.977 0.451 923 8 . 1 1 23 23 F HA H 23 4.149 4.463 -0.314 924 8 . 1 1 23 23 F H H 23 8.120 7.705 0.415 925 8 . 1 1 24 24 I HA H 24 3.588 3.905 -0.317 926 8 . 1 1 24 24 I H H 24 8.597 7.625 0.972 927 8 . 1 1 25 25 S HA H 25 4.189 4.250 -0.061 928 8 . 1 1 25 25 S H H 25 8.128 8.021 0.107 929 8 . 1 1 26 26 R HA H 26 3.959 4.344 -0.385 930 8 . 1 1 26 26 R H H 26 7.870 7.315 0.555 931 8 . 1 1 27 27 F HA H 27 4.083 4.266 -0.183 932 8 . 1 1 27 27 F H H 27 8.228 8.099 0.129 933 8 . 1 1 28 28 N HA H 28 4.482 4.515 -0.033 934 8 . 1 1 28 28 N H H 28 8.381 8.471 -0.090 935 8 . 1 1 29 29 S HA H 29 4.123 4.205 -0.082 936 8 . 1 1 29 29 S H H 29 8.150 8.359 -0.209 937 8 . 1 1 30 30 G H H 30 8.121 8.648 -0.527 938 8 . 1 1 31 31 Y HA H 31 4.092 4.268 -0.176 939 8 . 1 1 31 31 Y H H 31 8.032 8.580 -0.548 940 8 . 1 1 32 32 I HA H 32 3.578 3.664 -0.086 941 8 . 1 1 32 32 I H H 32 8.076 7.665 0.411 942 8 . 1 1 33 33 K H H 33 7.933 7.602 0.331 943 8 . 1 1 34 34 A HA H 34 4.006 4.191 -0.185 944 8 . 1 1 34 34 A H H 34 8.072 7.458 0.614 945 8 . 1 1 35 35 S HA H 35 3.989 3.864 0.125 946 8 . 1 1 35 35 S H H 35 8.012 7.688 0.324 947 8 . 1 1 36 36 Q HA H 36 3.922 3.973 -0.051 948 8 . 1 1 36 36 Q H H 36 8.102 7.473 0.629 949 8 . 1 1 37 37 E HA H 37 3.985 3.968 0.017 950 8 . 1 1 37 37 E H H 37 8.133 8.013 0.120 951 8 . 1 1 38 38 L HA H 38 4.163 4.030 0.133 952 8 . 1 1 39 39 V HA H 39 3.654 3.710 -0.056 953 8 . 1 1 39 39 V H H 39 8.130 7.901 0.229 954 8 . 1 1 40 40 S HA H 40 4.029 4.263 -0.234 955 8 . 1 1 40 40 S H H 40 8.049 7.638 0.411 956 8 . 1 1 41 41 Y HA H 41 4.170 4.326 -0.156 957 8 . 1 1 41 41 Y H H 41 8.252 7.937 0.315 958 8 . 1 1 42 42 T HA H 42 3.721 4.420 -0.699 959 8 . 1 1 42 42 T H H 42 8.107 7.742 0.365 960 8 . 1 1 43 43 I HA H 43 3.656 3.985 -0.329 961 8 . 1 1 43 43 I H H 43 8.212 7.827 0.385 962 8 . 1 1 44 44 K HA H 44 3.934 4.455 -0.521 963 8 . 1 1 44 44 K H H 44 7.872 7.135 0.737 964 8 . 1 1 45 45 L HA H 45 3.966 4.207 -0.241 965 8 . 1 1 45 45 L H H 45 7.969 7.962 0.007 966 8 . 1 1 46 46 S HA H 46 4.135 4.677 -0.542 967 8 . 1 1 46 46 S H H 46 7.643 8.020 -0.377 968 8 . 1 1 47 47 H HA H 47 4.568 4.799 -0.231 969 8 . 1 1 47 47 H H H 47 7.783 7.763 0.020 970 8 . 1 1 48 48 D HA H 48 4.877 4.444 0.433 971 8 . 1 1 48 48 D H H 48 7.980 7.588 0.392 972 8 . 1 1 49 49 P HA H 49 4.321 4.427 -0.106 973 8 . 1 1 50 50 I HA H 50 3.841 3.868 -0.027 974 8 . 1 1 50 50 I H H 50 7.861 7.470 0.391 975 8 . 1 1 51 51 E HA H 51 3.910 4.195 -0.285 976 8 . 1 1 51 51 E H H 51 7.752 8.188 -0.436 977 8 . 1 1 52 52 Y HA H 52 4.076 4.176 -0.100 978 8 . 1 1 52 52 Y H H 52 7.831 7.890 -0.059 979 8 . 1 1 53 53 L HA H 53 3.977 3.991 -0.014 980 8 . 1 1 53 53 L H H 53 7.788 8.656 -0.868 981 8 . 1 1 54 54 L HA H 54 3.900 3.876 0.024 982 8 . 1 1 54 54 L H H 54 8.240 7.685 0.555 983 8 . 1 1 55 55 E HA H 55 3.895 3.966 -0.071 984 8 . 1 1 55 55 E H H 55 8.080 8.088 -0.008 985 8 . 1 1 56 56 Q HA H 56 3.959 3.977 -0.018 986 8 . 1 1 56 56 Q H H 56 7.946 7.539 0.407 987 8 . 1 1 57 57 I HA H 57 3.590 3.839 -0.249 988 8 . 1 1 57 57 I H H 57 8.153 8.472 -0.319 989 8 . 1 1 58 58 Q HA H 58 3.957 4.146 -0.189 990 8 . 1 1 58 58 Q H H 58 8.087 7.740 0.347 991 8 . 1 1 59 59 N HA H 59 4.405 4.673 -0.268 992 8 . 1 1 59 59 N H H 59 8.140 8.076 0.064 993 8 . 1 1 60 60 L HA H 60 4.048 4.192 -0.144 994 8 . 1 1 60 60 L H H 60 7.969 7.414 0.555 995 8 . 1 1 61 61 H HA H 61 4.407 4.195 0.212 996 8 . 1 1 61 61 H H H 61 8.058 7.893 0.165 997 8 . 1 1 62 62 R HA H 62 4.031 4.098 -0.067 998 8 . 1 1 62 62 R H H 62 7.891 7.902 -0.011 999 8 . 1 1 63 63 V HA H 63 3.898 4.281 -0.383 1000 8 . 1 1 63 63 V H H 63 7.939 7.837 0.102 1001 8 . 1 1 64 64 T HA H 64 4.115 4.145 -0.030 1002 8 . 1 1 64 64 T H H 64 7.810 8.023 -0.213 1003 8 . 1 1 65 65 L HA H 65 4.793 4.175 0.618 1004 8 . 1 1 65 65 L H H 65 7.814 7.815 -0.001 1005 8 . 1 1 66 66 A HA H 66 4.156 4.436 -0.280 1006 8 . 1 1 66 66 A H H 66 7.783 7.614 0.169 1007 8 . 1 1 67 67 E HA H 67 4.253 3.872 0.381 1008 8 . 1 1 67 67 E H H 67 7.850 8.798 -0.948 1009 9 . 1 1 2 2 Q HA H 2 4.169 4.638 -0.469 1010 9 . 1 1 2 2 Q H H 2 8.694 7.685 1.009 1011 9 . 1 1 3 3 N HA H 3 4.508 4.493 0.015 1012 9 . 1 1 3 3 N H H 3 8.158 9.437 -1.279 1013 9 . 1 1 4 4 H HA H 4 4.589 4.083 0.506 1014 9 . 1 1 4 4 H H H 4 8.020 8.426 -0.406 1015 9 . 1 1 5 5 I HA H 5 4.017 3.649 0.368 1016 9 . 1 1 5 5 I H H 5 7.956 7.863 0.093 1017 9 . 1 1 6 6 E HA H 6 4.255 4.146 0.109 1018 9 . 1 1 6 6 E H H 6 8.174 8.447 -0.273 1019 9 . 1 1 7 7 Q HA H 7 4.470 3.932 0.538 1020 9 . 1 1 7 7 Q H H 7 8.009 8.977 -0.968 1021 9 . 1 1 8 8 P HA H 8 4.213 4.460 -0.247 1022 9 . 1 1 9 9 F HA H 9 4.342 4.488 -0.146 1023 9 . 1 1 9 9 F H H 9 7.898 8.070 -0.172 1024 9 . 1 1 10 10 Y HA H 10 4.281 4.143 0.138 1025 9 . 1 1 10 10 Y H H 10 7.523 8.370 -0.847 1026 9 . 1 1 11 11 L HA H 11 4.082 4.061 0.021 1027 9 . 1 1 11 11 L H H 11 7.665 8.441 -0.776 1028 9 . 1 1 12 12 M HA H 12 4.210 4.721 -0.511 1029 9 . 1 1 12 12 M H H 12 7.823 8.367 -0.544 1030 9 . 1 1 13 13 G H H 13 8.055 8.417 -0.362 1031 9 . 1 1 14 14 R HA H 14 3.986 4.467 -0.481 1032 9 . 1 1 14 14 R H H 14 8.081 7.280 0.801 1033 9 . 1 1 15 15 D HA H 15 4.344 4.448 -0.104 1034 9 . 1 1 15 15 D H H 15 8.291 8.135 0.156 1035 9 . 1 1 16 16 K HA H 16 3.986 3.994 -0.008 1036 9 . 1 1 16 16 K H H 16 7.935 8.233 -0.298 1037 9 . 1 1 17 17 A HA H 17 4.001 4.064 -0.063 1038 9 . 1 1 17 17 A H H 17 7.923 8.210 -0.287 1039 9 . 1 1 18 18 L HA H 18 4.006 4.075 -0.069 1040 9 . 1 1 18 18 L H H 18 7.977 8.072 -0.095 1041 9 . 1 1 19 19 A HA H 19 4.080 4.141 -0.061 1042 9 . 1 1 19 19 A H H 19 7.765 8.877 -1.112 1043 9 . 1 1 20 20 V HA H 20 3.685 4.016 -0.331 1044 9 . 1 1 20 20 V H H 20 8.080 7.434 0.646 1045 9 . 1 1 21 21 E HA H 21 3.940 4.127 -0.187 1046 9 . 1 1 21 21 E H H 21 8.171 8.148 0.023 1047 9 . 1 1 22 22 Q HA H 22 3.946 4.045 -0.099 1048 9 . 1 1 22 22 Q H H 22 8.428 7.917 0.511 1049 9 . 1 1 23 23 F HA H 23 4.149 4.488 -0.339 1050 9 . 1 1 23 23 F H H 23 8.120 7.825 0.295 1051 9 . 1 1 24 24 I HA H 24 3.588 3.709 -0.121 1052 9 . 1 1 24 24 I H H 24 8.597 7.664 0.933 1053 9 . 1 1 25 25 S HA H 25 4.189 4.253 -0.064 1054 9 . 1 1 25 25 S H H 25 8.128 7.692 0.436 1055 9 . 1 1 26 26 R HA H 26 3.959 4.270 -0.311 1056 9 . 1 1 26 26 R H H 26 7.870 7.783 0.087 1057 9 . 1 1 27 27 F HA H 27 4.083 4.439 -0.356 1058 9 . 1 1 27 27 F H H 27 8.228 7.650 0.578 1059 9 . 1 1 28 28 N HA H 28 4.482 4.558 -0.076 1060 9 . 1 1 28 28 N H H 28 8.381 8.016 0.365 1061 9 . 1 1 29 29 S HA H 29 4.123 4.264 -0.141 1062 9 . 1 1 29 29 S H H 29 8.150 8.496 -0.346 1063 9 . 1 1 30 30 G H H 30 8.121 8.455 -0.334 1064 9 . 1 1 31 31 Y HA H 31 4.092 4.073 0.019 1065 9 . 1 1 31 31 Y H H 31 8.032 7.911 0.121 1066 9 . 1 1 32 32 I HA H 32 3.578 3.809 -0.231 1067 9 . 1 1 32 32 I H H 32 8.076 7.668 0.408 1068 9 . 1 1 33 33 K H H 33 7.933 8.026 -0.093 1069 9 . 1 1 34 34 A HA H 34 4.006 4.199 -0.193 1070 9 . 1 1 34 34 A H H 34 8.072 7.339 0.733 1071 9 . 1 1 35 35 S HA H 35 3.989 3.727 0.262 1072 9 . 1 1 35 35 S H H 35 8.012 7.522 0.490 1073 9 . 1 1 36 36 Q HA H 36 3.922 4.050 -0.128 1074 9 . 1 1 36 36 Q H H 36 8.102 7.664 0.438 1075 9 . 1 1 37 37 E HA H 37 3.985 4.165 -0.180 1076 9 . 1 1 37 37 E H H 37 8.133 8.026 0.107 1077 9 . 1 1 38 38 L HA H 38 4.163 4.173 -0.010 1078 9 . 1 1 39 39 V HA H 39 3.654 3.721 -0.067 1079 9 . 1 1 39 39 V H H 39 8.130 7.666 0.464 1080 9 . 1 1 40 40 S HA H 40 4.029 4.224 -0.195 1081 9 . 1 1 40 40 S H H 40 8.049 7.656 0.393 1082 9 . 1 1 41 41 Y HA H 41 4.170 4.190 -0.020 1083 9 . 1 1 41 41 Y H H 41 8.252 7.256 0.996 1084 9 . 1 1 42 42 T HA H 42 3.721 4.539 -0.818 1085 9 . 1 1 42 42 T H H 42 8.107 7.911 0.196 1086 9 . 1 1 43 43 I HA H 43 3.656 3.986 -0.330 1087 9 . 1 1 43 43 I H H 43 8.212 7.859 0.353 1088 9 . 1 1 44 44 K HA H 44 3.934 4.612 -0.678 1089 9 . 1 1 44 44 K H H 44 7.872 7.605 0.267 1090 9 . 1 1 45 45 L HA H 45 3.966 4.093 -0.127 1091 9 . 1 1 45 45 L H H 45 7.969 7.346 0.623 1092 9 . 1 1 46 46 S HA H 46 4.135 4.156 -0.021 1093 9 . 1 1 46 46 S H H 46 7.643 8.497 -0.854 1094 9 . 1 1 47 47 H HA H 47 4.568 4.486 0.082 1095 9 . 1 1 47 47 H H H 47 7.783 8.104 -0.321 1096 9 . 1 1 48 48 D HA H 48 4.877 4.314 0.563 1097 9 . 1 1 48 48 D H H 48 7.980 7.431 0.549 1098 9 . 1 1 49 49 P HA H 49 4.321 4.230 0.091 1099 9 . 1 1 50 50 I HA H 50 3.841 3.880 -0.039 1100 9 . 1 1 50 50 I H H 50 7.861 7.402 0.459 1101 9 . 1 1 51 51 E HA H 51 3.910 4.199 -0.289 1102 9 . 1 1 51 51 E H H 51 7.752 7.759 -0.007 1103 9 . 1 1 52 52 Y HA H 52 4.076 4.410 -0.334 1104 9 . 1 1 52 52 Y H H 52 7.831 7.420 0.411 1105 9 . 1 1 53 53 L HA H 53 3.977 4.149 -0.172 1106 9 . 1 1 53 53 L H H 53 7.788 8.044 -0.256 1107 9 . 1 1 54 54 L HA H 54 3.900 4.006 -0.106 1108 9 . 1 1 54 54 L H H 54 8.240 7.913 0.327 1109 9 . 1 1 55 55 E HA H 55 3.895 4.011 -0.116 1110 9 . 1 1 55 55 E H H 55 8.080 8.204 -0.124 1111 9 . 1 1 56 56 Q HA H 56 3.959 4.119 -0.160 1112 9 . 1 1 56 56 Q H H 56 7.946 7.415 0.531 1113 9 . 1 1 57 57 I HA H 57 3.590 4.058 -0.468 1114 9 . 1 1 57 57 I H H 57 8.153 7.808 0.345 1115 9 . 1 1 58 58 Q HA H 58 3.957 4.081 -0.124 1116 9 . 1 1 58 58 Q H H 58 8.087 8.061 0.026 1117 9 . 1 1 59 59 N HA H 59 4.405 4.535 -0.130 1118 9 . 1 1 59 59 N H H 59 8.140 8.005 0.135 1119 9 . 1 1 60 60 L HA H 60 4.048 4.052 -0.004 1120 9 . 1 1 60 60 L H H 60 7.969 8.126 -0.157 1121 9 . 1 1 61 61 H HA H 61 4.407 4.345 0.062 1122 9 . 1 1 61 61 H H H 61 8.058 8.042 0.016 1123 9 . 1 1 62 62 R HA H 62 4.031 4.093 -0.062 1124 9 . 1 1 62 62 R H H 62 7.891 8.253 -0.362 1125 9 . 1 1 63 63 V HA H 63 3.898 3.786 0.112 1126 9 . 1 1 63 63 V H H 63 7.939 7.647 0.292 1127 9 . 1 1 64 64 T HA H 64 4.115 4.218 -0.103 1128 9 . 1 1 64 64 T H H 64 7.810 8.005 -0.195 1129 9 . 1 1 65 65 L HA H 65 4.793 4.118 0.675 1130 9 . 1 1 65 65 L H H 65 7.814 7.653 0.161 1131 9 . 1 1 66 66 A HA H 66 4.156 3.926 0.230 1132 9 . 1 1 66 66 A H H 66 7.783 7.973 -0.190 1133 9 . 1 1 67 67 E HA H 67 4.253 3.973 0.280 1134 9 . 1 1 67 67 E H H 67 7.850 8.549 -0.699 1135 10 . 1 1 2 2 Q HA H 2 4.169 3.965 0.204 1136 10 . 1 1 2 2 Q H H 2 8.694 8.079 0.615 1137 10 . 1 1 3 3 N HA H 3 4.508 4.892 -0.384 1138 10 . 1 1 3 3 N H H 3 8.158 7.981 0.177 1139 10 . 1 1 4 4 H HA H 4 4.589 4.497 0.092 1140 10 . 1 1 4 4 H H H 4 8.020 8.047 -0.027 1141 10 . 1 1 5 5 I HA H 5 4.017 4.487 -0.470 1142 10 . 1 1 5 5 I H H 5 7.956 8.944 -0.988 1143 10 . 1 1 6 6 E HA H 6 4.255 4.864 -0.609 1144 10 . 1 1 6 6 E H H 6 8.174 7.709 0.465 1145 10 . 1 1 7 7 Q HA H 7 4.470 4.935 -0.465 1146 10 . 1 1 7 7 Q H H 7 8.009 8.505 -0.496 1147 10 . 1 1 8 8 P HA H 8 4.213 4.581 -0.368 1148 10 . 1 1 9 9 F HA H 9 4.342 4.278 0.064 1149 10 . 1 1 9 9 F H H 9 7.898 8.014 -0.116 1150 10 . 1 1 10 10 Y HA H 10 4.281 4.227 0.054 1151 10 . 1 1 10 10 Y H H 10 7.523 8.290 -0.767 1152 10 . 1 1 11 11 L HA H 11 4.082 4.078 0.004 1153 10 . 1 1 11 11 L H H 11 7.665 7.771 -0.106 1154 10 . 1 1 12 12 M HA H 12 4.210 4.100 0.110 1155 10 . 1 1 12 12 M H H 12 7.823 7.594 0.229 1156 10 . 1 1 13 13 G H H 13 8.055 8.029 0.026 1157 10 . 1 1 14 14 R HA H 14 3.986 4.481 -0.495 1158 10 . 1 1 14 14 R H H 14 8.081 7.689 0.392 1159 10 . 1 1 15 15 D HA H 15 4.344 4.675 -0.331 1160 10 . 1 1 15 15 D H H 15 8.291 8.127 0.164 1161 10 . 1 1 16 16 K HA H 16 3.986 3.950 0.036 1162 10 . 1 1 16 16 K H H 16 7.935 7.773 0.162 1163 10 . 1 1 17 17 A HA H 17 4.001 4.049 -0.048 1164 10 . 1 1 17 17 A H H 17 7.923 8.188 -0.265 1165 10 . 1 1 18 18 L HA H 18 4.006 4.047 -0.041 1166 10 . 1 1 18 18 L H H 18 7.977 7.994 -0.017 1167 10 . 1 1 19 19 A HA H 19 4.080 4.074 0.006 1168 10 . 1 1 19 19 A H H 19 7.765 8.823 -1.058 1169 10 . 1 1 20 20 V HA H 20 3.685 3.997 -0.312 1170 10 . 1 1 20 20 V H H 20 8.080 7.507 0.573 1171 10 . 1 1 21 21 E HA H 21 3.940 4.210 -0.270 1172 10 . 1 1 21 21 E H H 21 8.171 8.078 0.093 1173 10 . 1 1 22 22 Q HA H 22 3.946 4.081 -0.135 1174 10 . 1 1 22 22 Q H H 22 8.428 7.996 0.432 1175 10 . 1 1 23 23 F HA H 23 4.149 4.431 -0.282 1176 10 . 1 1 23 23 F H H 23 8.120 7.507 0.613 1177 10 . 1 1 24 24 I HA H 24 3.588 3.918 -0.330 1178 10 . 1 1 24 24 I H H 24 8.597 8.005 0.592 1179 10 . 1 1 25 25 S HA H 25 4.189 4.190 -0.001 1180 10 . 1 1 25 25 S H H 25 8.128 8.007 0.121 1181 10 . 1 1 26 26 R HA H 26 3.959 4.418 -0.459 1182 10 . 1 1 26 26 R H H 26 7.870 7.815 0.055 1183 10 . 1 1 27 27 F HA H 27 4.083 4.414 -0.331 1184 10 . 1 1 27 27 F H H 27 8.228 8.064 0.164 1185 10 . 1 1 28 28 N HA H 28 4.482 4.496 -0.014 1186 10 . 1 1 28 28 N H H 28 8.381 8.301 0.080 1187 10 . 1 1 29 29 S HA H 29 4.123 4.222 -0.099 1188 10 . 1 1 29 29 S H H 29 8.150 8.241 -0.091 1189 10 . 1 1 30 30 G H H 30 8.121 9.412 -1.291 1190 10 . 1 1 31 31 Y HA H 31 4.092 4.168 -0.076 1191 10 . 1 1 31 31 Y H H 31 8.032 8.780 -0.748 1192 10 . 1 1 32 32 I HA H 32 3.578 3.876 -0.298 1193 10 . 1 1 32 32 I H H 32 8.076 7.676 0.400 1194 10 . 1 1 33 33 K H H 33 7.933 7.956 -0.023 1195 10 . 1 1 34 34 A HA H 34 4.006 4.204 -0.198 1196 10 . 1 1 34 34 A H H 34 8.072 7.667 0.405 1197 10 . 1 1 35 35 S HA H 35 3.989 3.843 0.146 1198 10 . 1 1 35 35 S H H 35 8.012 7.798 0.214 1199 10 . 1 1 36 36 Q HA H 36 3.922 3.970 -0.048 1200 10 . 1 1 36 36 Q H H 36 8.102 7.850 0.252 1201 10 . 1 1 37 37 E HA H 37 3.985 4.052 -0.067 1202 10 . 1 1 37 37 E H H 37 8.133 8.098 0.035 1203 10 . 1 1 38 38 L HA H 38 4.163 4.104 0.059 1204 10 . 1 1 39 39 V HA H 39 3.654 3.666 -0.012 1205 10 . 1 1 39 39 V H H 39 8.130 8.047 0.083 1206 10 . 1 1 40 40 S HA H 40 4.029 4.224 -0.195 1207 10 . 1 1 40 40 S H H 40 8.049 8.048 0.001 1208 10 . 1 1 41 41 Y HA H 41 4.170 4.204 -0.034 1209 10 . 1 1 41 41 Y H H 41 8.252 7.762 0.490 1210 10 . 1 1 42 42 T HA H 42 3.721 4.418 -0.697 1211 10 . 1 1 42 42 T H H 42 8.107 7.574 0.533 1212 10 . 1 1 43 43 I HA H 43 3.656 3.733 -0.077 1213 10 . 1 1 43 43 I H H 43 8.212 7.847 0.365 1214 10 . 1 1 44 44 K HA H 44 3.934 4.300 -0.366 1215 10 . 1 1 44 44 K H H 44 7.872 7.474 0.398 1216 10 . 1 1 45 45 L HA H 45 3.966 4.765 -0.799 1217 10 . 1 1 45 45 L H H 45 7.969 8.389 -0.420 1218 10 . 1 1 46 46 S HA H 46 4.135 4.970 -0.835 1219 10 . 1 1 46 46 S H H 46 7.643 8.612 -0.969 1220 10 . 1 1 47 47 H HA H 47 4.568 4.723 -0.155 1221 10 . 1 1 47 47 H H H 47 7.783 8.872 -1.089 1222 10 . 1 1 48 48 D HA H 48 4.877 4.989 -0.112 1223 10 . 1 1 48 48 D H H 48 7.980 7.900 0.080 1224 10 . 1 1 49 49 P HA H 49 4.321 4.374 -0.053 1225 10 . 1 1 50 50 I HA H 50 3.841 3.902 -0.061 1226 10 . 1 1 50 50 I H H 50 7.861 7.562 0.299 1227 10 . 1 1 51 51 E HA H 51 3.910 4.115 -0.205 1228 10 . 1 1 51 51 E H H 51 7.752 8.006 -0.254 1229 10 . 1 1 52 52 Y HA H 52 4.076 4.233 -0.157 1230 10 . 1 1 52 52 Y H H 52 7.831 7.739 0.092 1231 10 . 1 1 53 53 L HA H 53 3.977 4.095 -0.118 1232 10 . 1 1 53 53 L H H 53 7.788 8.504 -0.716 1233 10 . 1 1 54 54 L HA H 54 3.900 4.034 -0.134 1234 10 . 1 1 54 54 L H H 54 8.240 8.007 0.233 1235 10 . 1 1 55 55 E HA H 55 3.895 4.033 -0.138 1236 10 . 1 1 55 55 E H H 55 8.080 8.015 0.065 1237 10 . 1 1 56 56 Q HA H 56 3.959 3.997 -0.038 1238 10 . 1 1 56 56 Q H H 56 7.946 7.240 0.706 1239 10 . 1 1 57 57 I HA H 57 3.590 3.959 -0.369 1240 10 . 1 1 57 57 I H H 57 8.153 7.456 0.697 1241 10 . 1 1 58 58 Q HA H 58 3.957 4.056 -0.099 1242 10 . 1 1 58 58 Q H H 58 8.087 7.772 0.315 1243 10 . 1 1 59 59 N HA H 59 4.405 4.563 -0.158 1244 10 . 1 1 59 59 N H H 59 8.140 7.557 0.583 1245 10 . 1 1 60 60 L HA H 60 4.048 4.091 -0.043 1246 10 . 1 1 60 60 L H H 60 7.969 8.160 -0.191 1247 10 . 1 1 61 61 H HA H 61 4.407 4.205 0.202 1248 10 . 1 1 61 61 H H H 61 8.058 8.312 -0.254 1249 10 . 1 1 62 62 R HA H 62 4.031 4.066 -0.035 1250 10 . 1 1 62 62 R H H 62 7.891 8.249 -0.358 1251 10 . 1 1 63 63 V HA H 63 3.898 3.670 0.228 1252 10 . 1 1 63 63 V H H 63 7.939 7.584 0.355 1253 10 . 1 1 64 64 T HA H 64 4.115 4.046 0.069 1254 10 . 1 1 64 64 T H H 64 7.810 8.017 -0.207 1255 10 . 1 1 65 65 L HA H 65 4.793 4.188 0.605 1256 10 . 1 1 65 65 L H H 65 7.814 7.196 0.618 1257 10 . 1 1 66 66 A HA H 66 4.156 4.530 -0.374 1258 10 . 1 1 66 66 A H H 66 7.783 7.233 0.550 1259 10 . 1 1 67 67 E HA H 67 4.253 4.582 -0.329 1260 10 . 1 1 67 67 E H H 67 7.850 8.828 -0.978 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 1 1 "RMS(OBS, PRED)" HA 67 0.27738 2 1 "RMS(OBS, PRED)" H 63 0.53050 3 2 "RMS(OBS, PRED)" HA 67 0.28940 4 2 "RMS(OBS, PRED)" H 63 0.56074 5 3 "Std.dev. of prediction error" HA . 0.24125 6 3 "Average of prediction error" HA . 0.11908 7 3 "RMS(OBS, PRED)" HA 67 0.26943 8 3 "RMS(OBS, PRED)" H 63 0.47613 9 4 "Std.dev. of prediction error" HA . 0.25515 10 4 "Average of prediction error" HA . 0.11538 11 4 "RMS(OBS, PRED)" HA 67 0.28039 12 4 "RMS(OBS, PRED)" H 63 0.51706 13 5 "Std.dev. of prediction error" HA . 0.22154 14 5 "Average of prediction error" HA . 0.09342 15 5 "RMS(OBS, PRED)" HA 67 0.24071 16 5 "RMS(OBS, PRED)" H 63 0.51426 17 6 "Std.dev. of prediction error" HA . 0.25811 18 6 "Average of prediction error" HA . 0.12077 19 6 "RMS(OBS, PRED)" HA 67 0.28536 20 6 "RMS(OBS, PRED)" H 63 0.44954 21 7 "Std.dev. of prediction error" HA . 0.29066 22 7 "Average of prediction error" HA . 0.12676 23 7 "RMS(OBS, PRED)" HA 67 0.31748 24 7 "RMS(OBS, PRED)" H 63 0.49888 25 8 "Std.dev. of prediction error" HA . 0.26165 26 8 "Average of prediction error" HA . 0.11039 27 8 "RMS(OBS, PRED)" HA 67 0.28430 28 8 "RMS(OBS, PRED)" H 63 0.45193 29 9 "RMS(OBS, PRED)" HA 67 0.27694 30 9 "RMS(OBS, PRED)" H 63 0.51331 31 10 "Std.dev. of prediction error" HA . 0.24535 32 10 "Average of prediction error" HA . 0.14985 33 10 "RMS(OBS, PRED)" HA 67 0.28809 34 10 "RMS(OBS, PRED)" H 63 0.49530 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 1 . 1 1 2 2 Q HA H 2 4.169 4.524 -0.355 2 . 1 1 2 2 Q H H 2 8.694 8.141 0.553 3 . 1 1 3 3 N HA H 3 4.508 4.804 -0.296 4 . 1 1 3 3 N H H 3 8.158 8.825 -0.667 5 . 1 1 4 4 H HA H 4 4.589 4.436 0.154 6 . 1 1 4 4 H H H 4 8.020 8.036 -0.016 7 . 1 1 5 5 I HA H 5 4.017 4.242 -0.225 8 . 1 1 5 5 I H H 5 7.956 8.434 -0.478 9 . 1 1 6 6 E HA H 6 4.255 4.482 -0.227 10 . 1 1 6 6 E H H 6 8.174 7.833 0.341 11 . 1 1 7 7 Q HA H 7 4.470 4.536 -0.066 12 . 1 1 7 7 Q H H 7 8.009 8.709 -0.700 13 . 1 1 8 8 P HA H 8 4.213 4.577 -0.364 14 . 1 1 9 9 F HA H 9 4.342 4.343 -0.001 15 . 1 1 9 9 F H H 9 7.898 8.153 -0.255 16 . 1 1 10 10 Y HA H 10 4.281 4.146 0.135 17 . 1 1 10 10 Y H H 10 7.523 8.345 -0.822 18 . 1 1 11 11 L HA H 11 4.082 3.920 0.162 19 . 1 1 11 11 L H H 11 7.665 8.195 -0.530 20 . 1 1 12 12 M HA H 12 4.210 4.258 -0.048 21 . 1 1 12 12 M H H 12 7.823 8.086 -0.263 22 . 1 1 13 13 G H H 13 8.055 7.975 0.080 23 . 1 1 14 14 R HA H 14 3.986 4.277 -0.291 24 . 1 1 14 14 R H H 14 8.081 8.059 0.022 25 . 1 1 15 15 D HA H 15 4.344 4.459 -0.115 26 . 1 1 15 15 D H H 15 8.291 8.232 0.059 27 . 1 1 16 16 K HA H 16 3.986 3.968 0.018 28 . 1 1 16 16 K H H 16 7.935 7.964 -0.029 29 . 1 1 17 17 A HA H 17 4.001 4.065 -0.064 30 . 1 1 17 17 A H H 17 7.923 8.113 -0.190 31 . 1 1 18 18 L HA H 18 4.006 4.082 -0.076 32 . 1 1 18 18 L H H 18 7.977 8.149 -0.172 33 . 1 1 19 19 A HA H 19 4.080 4.111 -0.031 34 . 1 1 19 19 A H H 19 7.765 8.490 -0.725 35 . 1 1 20 20 V HA H 20 3.685 3.857 -0.172 36 . 1 1 20 20 V H H 20 8.080 7.649 0.431 37 . 1 1 21 21 E HA H 21 3.940 4.161 -0.221 38 . 1 1 21 21 E H H 21 8.171 8.021 0.150 39 . 1 1 22 22 Q HA H 22 3.946 4.072 -0.126 40 . 1 1 22 22 Q H H 22 8.428 7.870 0.558 41 . 1 1 23 23 F HA H 23 4.149 4.429 -0.280 42 . 1 1 23 23 F H H 23 8.120 7.789 0.331 43 . 1 1 24 24 I HA H 24 3.588 3.877 -0.289 44 . 1 1 24 24 I H H 24 8.597 7.656 0.941 45 . 1 1 25 25 S HA H 25 4.189 4.222 -0.033 46 . 1 1 25 25 S H H 25 8.128 7.880 0.248 47 . 1 1 26 26 R HA H 26 3.959 4.313 -0.354 48 . 1 1 26 26 R H H 26 7.870 7.683 0.187 49 . 1 1 27 27 F HA H 27 4.083 4.365 -0.282 50 . 1 1 27 27 F H H 27 8.228 7.969 0.259 51 . 1 1 28 28 N HA H 28 4.482 4.625 -0.143 52 . 1 1 28 28 N H H 28 8.381 8.413 -0.032 53 . 1 1 29 29 S HA H 29 4.123 4.312 -0.189 54 . 1 1 29 29 S H H 29 8.150 8.463 -0.313 55 . 1 1 30 30 G H H 30 8.121 8.757 -0.636 56 . 1 1 31 31 Y HA H 31 4.092 4.194 -0.102 57 . 1 1 31 31 Y H H 31 8.032 8.463 -0.431 58 . 1 1 32 32 I HA H 32 3.578 3.790 -0.212 59 . 1 1 32 32 I H H 32 8.076 7.672 0.404 60 . 1 1 33 33 K H H 33 7.933 7.800 0.133 61 . 1 1 34 34 A HA H 34 4.006 4.204 -0.198 62 . 1 1 34 34 A H H 34 8.072 7.662 0.410 63 . 1 1 35 35 S HA H 35 3.989 3.859 0.130 64 . 1 1 35 35 S H H 35 8.012 7.735 0.277 65 . 1 1 36 36 Q HA H 36 3.922 4.000 -0.078 66 . 1 1 36 36 Q H H 36 8.102 7.742 0.360 67 . 1 1 37 37 E HA H 37 3.985 4.073 -0.088 68 . 1 1 37 37 E H H 37 8.133 7.992 0.141 69 . 1 1 38 38 L HA H 38 4.163 4.125 0.038 70 . 1 1 39 39 V HA H 39 3.654 3.687 -0.033 71 . 1 1 39 39 V H H 39 8.130 7.976 0.154 72 . 1 1 40 40 S HA H 40 4.029 4.236 -0.207 73 . 1 1 40 40 S H H 40 8.049 7.654 0.395 74 . 1 1 41 41 Y HA H 41 4.170 4.240 -0.070 75 . 1 1 41 41 Y H H 41 8.252 7.630 0.622 76 . 1 1 42 42 T HA H 42 3.721 4.374 -0.653 77 . 1 1 42 42 T H H 42 8.107 7.646 0.461 78 . 1 1 43 43 I HA H 43 3.656 3.730 -0.074 79 . 1 1 43 43 I H H 43 8.212 7.785 0.427 80 . 1 1 44 44 K HA H 44 3.934 4.439 -0.505 81 . 1 1 44 44 K H H 44 7.872 7.459 0.413 82 . 1 1 45 45 L HA H 45 3.966 4.477 -0.511 83 . 1 1 45 45 L H H 45 7.969 7.965 0.004 84 . 1 1 46 46 S HA H 46 4.135 4.603 -0.468 85 . 1 1 46 46 S H H 46 7.643 8.418 -0.775 86 . 1 1 47 47 H HA H 47 4.568 4.406 0.162 87 . 1 1 47 47 H H H 47 7.783 8.645 -0.862 88 . 1 1 48 48 D HA H 48 4.877 4.682 0.195 89 . 1 1 48 48 D H H 48 7.980 7.858 0.122 90 . 1 1 49 49 P HA H 49 4.321 4.359 -0.038 91 . 1 1 50 50 I HA H 50 3.841 3.881 -0.040 92 . 1 1 50 50 I H H 50 7.861 7.520 0.341 93 . 1 1 51 51 E HA H 51 3.910 4.163 -0.253 94 . 1 1 51 51 E H H 51 7.752 8.027 -0.275 95 . 1 1 52 52 Y HA H 52 4.076 4.293 -0.218 96 . 1 1 52 52 Y H H 52 7.831 7.673 0.158 97 . 1 1 53 53 L HA H 53 3.977 4.125 -0.148 98 . 1 1 53 53 L H H 53 7.788 8.394 -0.606 99 . 1 1 54 54 L HA H 54 3.900 4.021 -0.121 100 . 1 1 54 54 L H H 54 8.240 7.879 0.361 101 . 1 1 55 55 E HA H 55 3.895 4.006 -0.111 102 . 1 1 55 55 E H H 55 8.080 8.069 0.011 103 . 1 1 56 56 Q HA H 56 3.959 4.068 -0.109 104 . 1 1 56 56 Q H H 56 7.946 7.541 0.405 105 . 1 1 57 57 I HA H 57 3.590 3.941 -0.351 106 . 1 1 57 57 I H H 57 8.153 7.782 0.371 107 . 1 1 58 58 Q HA H 58 3.957 4.104 -0.147 108 . 1 1 58 58 Q H H 58 8.087 7.886 0.201 109 . 1 1 59 59 N HA H 59 4.405 4.547 -0.142 110 . 1 1 59 59 N H H 59 8.140 7.797 0.343 111 . 1 1 60 60 L HA H 60 4.048 4.107 -0.059 112 . 1 1 60 60 L H H 60 7.969 7.919 0.050 113 . 1 1 61 61 H HA H 61 4.407 4.208 0.199 114 . 1 1 61 61 H H H 61 8.058 8.033 0.025 115 . 1 1 62 62 R HA H 62 4.031 4.067 -0.037 116 . 1 1 62 62 R H H 62 7.891 8.204 -0.313 117 . 1 1 63 63 V HA H 63 3.898 3.835 0.063 118 . 1 1 63 63 V H H 63 7.939 7.785 0.154 119 . 1 1 64 64 T HA H 64 4.115 4.143 -0.028 120 . 1 1 64 64 T H H 64 7.810 7.987 -0.177 121 . 1 1 65 65 L HA H 65 4.793 4.195 0.598 122 . 1 1 65 65 L H H 65 7.814 7.720 0.094 123 . 1 1 66 66 A HA H 66 4.156 4.302 -0.146 124 . 1 1 66 66 A H H 66 7.783 7.786 -0.003 125 . 1 1 67 67 E HA H 67 4.253 4.277 -0.024 126 . 1 1 67 67 E H H 67 7.850 8.564 -0.714 stop_ save_