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
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save_