data_52598
#######################
# Entry information #
#######################
save_entry_information_1
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information_1
_Entry.ID 52598
_Entry.Title
;
Backbone 1H, 13C, and 15N Chemical Shift Assignments for A97S transthyretin
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2024-09-05
_Entry.Accession_date 2024-09-05
_Entry.Last_release_date 2024-09-05
_Entry.Original_release_date 2024-09-05
_Entry.Origination author
_Entry.Format_name .
_Entry.NMR_STAR_version 3.2.14.0
_Entry.NMR_STAR_dict_location .
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.Source_data_format .
_Entry.Source_data_format_version .
_Entry.Generated_software_name .
_Entry.Generated_software_version .
_Entry.Generated_software_ID 1
_Entry.Generated_software_label $software_1
_Entry.Generated_date .
_Entry.DOI .
_Entry.UUID .
_Entry.Related_coordinate_file_name .
_Entry.Details .
_Entry.BMRB_internal_directory_name .
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.ORCID
_Entry_author.Entry_ID
1 Yu-Chen Feng . . . 0009-0004-0826-2686 52598
2 Tsyr-Yan Yu . . . 0000-0001-7051-4769 52598
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 52598
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 122 52598
'15N chemical shifts' 118 52598
'1H chemical shifts' 118 52598
stop_
loop_
_Release.Release_number
_Release.Format_type
_Release.Format_version
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
1 . . 2024-09-09 . original BMRB . 52598
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
BMRB 52597 'WT transthyretin' 52598
stop_
save_
###############
# Citations #
###############
save_citations_1
_Citation.Sf_category citations
_Citation.Sf_framecode citations_1
_Citation.Entry_ID 52598
_Citation.ID 1
_Citation.Name .
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.PubMed_ID .
_Citation.DOI .
_Citation.Full_citation .
_Citation.Title
;
Backbone 1H, 13C, and 15N Chemical Shift Assignments for A97S transthyretin
;
_Citation.Status 'in preparation'
_Citation.Type journal
_Citation.Journal_abbrev 'Not known'
_Citation.Journal_name_full .
_Citation.Journal_volume .
_Citation.Journal_issue .
_Citation.Journal_ASTM .
_Citation.Journal_ISSN .
_Citation.Journal_CSD .
_Citation.Book_title .
_Citation.Book_chapter_title .
_Citation.Book_volume .
_Citation.Book_series .
_Citation.Book_publisher .
_Citation.Book_publisher_city .
_Citation.Book_ISBN .
_Citation.Conference_title .
_Citation.Conference_site .
_Citation.Conference_state_province .
_Citation.Conference_country .
_Citation.Conference_start_date .
_Citation.Conference_end_date .
_Citation.Conference_abstract_number .
_Citation.Thesis_institution .
_Citation.Thesis_institution_city .
_Citation.Thesis_institution_country .
_Citation.WWW_URL .
_Citation.Page_first .
_Citation.Page_last .
_Citation.Year .
_Citation.Details .
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.ORCID
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 Yu-Chen Feng . . . . 52598 1
2 Tsyr-Yan Yu . . . . 52598 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly_1
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly_1
_Assembly.Entry_ID 52598
_Assembly.ID 1
_Assembly.Name 'A97S TTR'
_Assembly.BMRB_code .
_Assembly.Number_of_components 1
_Assembly.Organic_ligands 0
_Assembly.Metal_ions 0
_Assembly.Non_standard_bonds no
_Assembly.Ambiguous_conformational_states no
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange no
_Assembly.Paramagnetic no
_Assembly.Thiol_state .
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.PDB_chain_ID
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 'A97S TTR' 1 $entity_1 . . yes native no no . . . 52598 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID 52598
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name entity_1
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
GPTGTGESKCPLMVKVLDAV
RGSPAINVAVHVFRKAADDT
WEPFASGKTSESGELHGLTT
EEEFVEGIYKVEIDTKSYWK
ALGISPFHEHAEVVFTSNDS
GPRRYTIAALLSPYSYSTTA
VVTNPKE
;
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states no
_Entity.Ambiguous_chem_comp_sites no
_Entity.Nstd_monomer no
_Entity.Nstd_chirality no
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 127
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state unknown
_Entity.Src_method .
_Entity.Parent_entity_ID 1
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight .
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
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 . GLY . 52598 1
2 . PRO . 52598 1
3 . THR . 52598 1
4 . GLY . 52598 1
5 . THR . 52598 1
6 . GLY . 52598 1
7 . GLU . 52598 1
8 . SER . 52598 1
9 . LYS . 52598 1
10 . CYS . 52598 1
11 . PRO . 52598 1
12 . LEU . 52598 1
13 . MET . 52598 1
14 . VAL . 52598 1
15 . LYS . 52598 1
16 . VAL . 52598 1
17 . LEU . 52598 1
18 . ASP . 52598 1
19 . ALA . 52598 1
20 . VAL . 52598 1
21 . ARG . 52598 1
22 . GLY . 52598 1
23 . SER . 52598 1
24 . PRO . 52598 1
25 . ALA . 52598 1
26 . ILE . 52598 1
27 . ASN . 52598 1
28 . VAL . 52598 1
29 . ALA . 52598 1
30 . VAL . 52598 1
31 . HIS . 52598 1
32 . VAL . 52598 1
33 . PHE . 52598 1
34 . ARG . 52598 1
35 . LYS . 52598 1
36 . ALA . 52598 1
37 . ALA . 52598 1
38 . ASP . 52598 1
39 . ASP . 52598 1
40 . THR . 52598 1
41 . TRP . 52598 1
42 . GLU . 52598 1
43 . PRO . 52598 1
44 . PHE . 52598 1
45 . ALA . 52598 1
46 . SER . 52598 1
47 . GLY . 52598 1
48 . LYS . 52598 1
49 . THR . 52598 1
50 . SER . 52598 1
51 . GLU . 52598 1
52 . SER . 52598 1
53 . GLY . 52598 1
54 . GLU . 52598 1
55 . LEU . 52598 1
56 . HIS . 52598 1
57 . GLY . 52598 1
58 . LEU . 52598 1
59 . THR . 52598 1
60 . THR . 52598 1
61 . GLU . 52598 1
62 . GLU . 52598 1
63 . GLU . 52598 1
64 . PHE . 52598 1
65 . VAL . 52598 1
66 . GLU . 52598 1
67 . GLY . 52598 1
68 . ILE . 52598 1
69 . TYR . 52598 1
70 . LYS . 52598 1
71 . VAL . 52598 1
72 . GLU . 52598 1
73 . ILE . 52598 1
74 . ASP . 52598 1
75 . THR . 52598 1
76 . LYS . 52598 1
77 . SER . 52598 1
78 . TYR . 52598 1
79 . TRP . 52598 1
80 . LYS . 52598 1
81 . ALA . 52598 1
82 . LEU . 52598 1
83 . GLY . 52598 1
84 . ILE . 52598 1
85 . SER . 52598 1
86 . PRO . 52598 1
87 . PHE . 52598 1
88 . HIS . 52598 1
89 . GLU . 52598 1
90 . HIS . 52598 1
91 . ALA . 52598 1
92 . GLU . 52598 1
93 . VAL . 52598 1
94 . VAL . 52598 1
95 . PHE . 52598 1
96 . THR . 52598 1
97 . SER . 52598 1
98 . ASN . 52598 1
99 . ASP . 52598 1
100 . SER . 52598 1
101 . GLY . 52598 1
102 . PRO . 52598 1
103 . ARG . 52598 1
104 . ARG . 52598 1
105 . TYR . 52598 1
106 . THR . 52598 1
107 . ILE . 52598 1
108 . ALA . 52598 1
109 . ALA . 52598 1
110 . LEU . 52598 1
111 . LEU . 52598 1
112 . SER . 52598 1
113 . PRO . 52598 1
114 . TYR . 52598 1
115 . SER . 52598 1
116 . TYR . 52598 1
117 . SER . 52598 1
118 . THR . 52598 1
119 . THR . 52598 1
120 . ALA . 52598 1
121 . VAL . 52598 1
122 . VAL . 52598 1
123 . THR . 52598 1
124 . ASN . 52598 1
125 . PRO . 52598 1
126 . LYS . 52598 1
127 . GLU . 52598 1
stop_
loop_
_Entity_poly_seq.Hetero
_Entity_poly_seq.Mon_ID
_Entity_poly_seq.Num
_Entity_poly_seq.Comp_index_ID
_Entity_poly_seq.Entry_ID
_Entity_poly_seq.Entity_ID
. GLY 1 1 52598 1
. PRO 2 2 52598 1
. THR 3 3 52598 1
. GLY 4 4 52598 1
. THR 5 5 52598 1
. GLY 6 6 52598 1
. GLU 7 7 52598 1
. SER 8 8 52598 1
. LYS 9 9 52598 1
. CYS 10 10 52598 1
. PRO 11 11 52598 1
. LEU 12 12 52598 1
. MET 13 13 52598 1
. VAL 14 14 52598 1
. LYS 15 15 52598 1
. VAL 16 16 52598 1
. LEU 17 17 52598 1
. ASP 18 18 52598 1
. ALA 19 19 52598 1
. VAL 20 20 52598 1
. ARG 21 21 52598 1
. GLY 22 22 52598 1
. SER 23 23 52598 1
. PRO 24 24 52598 1
. ALA 25 25 52598 1
. ILE 26 26 52598 1
. ASN 27 27 52598 1
. VAL 28 28 52598 1
. ALA 29 29 52598 1
. VAL 30 30 52598 1
. HIS 31 31 52598 1
. VAL 32 32 52598 1
. PHE 33 33 52598 1
. ARG 34 34 52598 1
. LYS 35 35 52598 1
. ALA 36 36 52598 1
. ALA 37 37 52598 1
. ASP 38 38 52598 1
. ASP 39 39 52598 1
. THR 40 40 52598 1
. TRP 41 41 52598 1
. GLU 42 42 52598 1
. PRO 43 43 52598 1
. PHE 44 44 52598 1
. ALA 45 45 52598 1
. SER 46 46 52598 1
. GLY 47 47 52598 1
. LYS 48 48 52598 1
. THR 49 49 52598 1
. SER 50 50 52598 1
. GLU 51 51 52598 1
. SER 52 52 52598 1
. GLY 53 53 52598 1
. GLU 54 54 52598 1
. LEU 55 55 52598 1
. HIS 56 56 52598 1
. GLY 57 57 52598 1
. LEU 58 58 52598 1
. THR 59 59 52598 1
. THR 60 60 52598 1
. GLU 61 61 52598 1
. GLU 62 62 52598 1
. GLU 63 63 52598 1
. PHE 64 64 52598 1
. VAL 65 65 52598 1
. GLU 66 66 52598 1
. GLY 67 67 52598 1
. ILE 68 68 52598 1
. TYR 69 69 52598 1
. LYS 70 70 52598 1
. VAL 71 71 52598 1
. GLU 72 72 52598 1
. ILE 73 73 52598 1
. ASP 74 74 52598 1
. THR 75 75 52598 1
. LYS 76 76 52598 1
. SER 77 77 52598 1
. TYR 78 78 52598 1
. TRP 79 79 52598 1
. LYS 80 80 52598 1
. ALA 81 81 52598 1
. LEU 82 82 52598 1
. GLY 83 83 52598 1
. ILE 84 84 52598 1
. SER 85 85 52598 1
. PRO 86 86 52598 1
. PHE 87 87 52598 1
. HIS 88 88 52598 1
. GLU 89 89 52598 1
. HIS 90 90 52598 1
. ALA 91 91 52598 1
. GLU 92 92 52598 1
. VAL 93 93 52598 1
. VAL 94 94 52598 1
. PHE 95 95 52598 1
. THR 96 96 52598 1
. SER 97 97 52598 1
. ASN 98 98 52598 1
. ASP 99 99 52598 1
. SER 100 100 52598 1
. GLY 101 101 52598 1
. PRO 102 102 52598 1
. ARG 103 103 52598 1
. ARG 104 104 52598 1
. TYR 105 105 52598 1
. THR 106 106 52598 1
. ILE 107 107 52598 1
. ALA 108 108 52598 1
. ALA 109 109 52598 1
. LEU 110 110 52598 1
. LEU 111 111 52598 1
. SER 112 112 52598 1
. PRO 113 113 52598 1
. TYR 114 114 52598 1
. SER 115 115 52598 1
. TYR 116 116 52598 1
. SER 117 117 52598 1
. THR 118 118 52598 1
. THR 119 119 52598 1
. ALA 120 120 52598 1
. VAL 121 121 52598 1
. VAL 122 122 52598 1
. THR 123 123 52598 1
. ASN 124 124 52598 1
. PRO 125 125 52598 1
. LYS 126 126 52598 1
. GLU 127 127 52598 1
stop_
save_
####################
# Natural source #
####################
save_natural_source_1
_Entity_natural_src_list.Sf_category natural_source
_Entity_natural_src_list.Sf_framecode natural_source_1
_Entity_natural_src_list.Entry_ID 52598
_Entity_natural_src_list.ID 1
loop_
_Entity_natural_src.ID
_Entity_natural_src.Entity_ID
_Entity_natural_src.Entity_label
_Entity_natural_src.Entity_chimera_segment_ID
_Entity_natural_src.NCBI_taxonomy_ID
_Entity_natural_src.Type
_Entity_natural_src.Common
_Entity_natural_src.Organism_name_scientific
_Entity_natural_src.Organism_name_common
_Entity_natural_src.Organism_acronym
_Entity_natural_src.ICTVdb_decimal_code
_Entity_natural_src.Superkingdom
_Entity_natural_src.Kingdom
_Entity_natural_src.Genus
_Entity_natural_src.Species
_Entity_natural_src.Strain
_Entity_natural_src.Variant
_Entity_natural_src.Organ
_Entity_natural_src.Tissue
_Entity_natural_src.Tissue_fraction
_Entity_natural_src.Cell_line
_Entity_natural_src.Cell_type
_Entity_natural_src.ATCC_number
_Entity_natural_src.Organelle
_Entity_natural_src.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Details
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 52598 1
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source_1
_Entity_experimental_src_list.Sf_category experimental_source
_Entity_experimental_src_list.Sf_framecode experimental_source_1
_Entity_experimental_src_list.Entry_ID 52598
_Entity_experimental_src_list.ID 1
loop_
_Entity_experimental_src.ID
_Entity_experimental_src.Entity_ID
_Entity_experimental_src.Entity_label
_Entity_experimental_src.Entity_chimera_segment_ID
_Entity_experimental_src.Production_method
_Entity_experimental_src.Host_org_scientific_name
_Entity_experimental_src.Host_org_name_common
_Entity_experimental_src.Host_org_details
_Entity_experimental_src.Host_org_NCBI_taxonomy_ID
_Entity_experimental_src.Host_org_genus
_Entity_experimental_src.Host_org_species
_Entity_experimental_src.Host_org_strain
_Entity_experimental_src.Host_org_variant
_Entity_experimental_src.Host_org_ATCC_number
_Entity_experimental_src.Vector_type
_Entity_experimental_src.PDBview_host_org_vector_name
_Entity_experimental_src.PDBview_plasmid_name
_Entity_experimental_src.Vector_name
_Entity_experimental_src.Vector_details
_Entity_experimental_src.Vendor_name
_Entity_experimental_src.Details
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET21b . . . 52598 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 52598
_Sample.ID 1
_Sample.Name 'A97S TTR'
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details '1mM A97S TTR [U-99% 13C; U-99% 15N]'
_Sample.Aggregate_sample_number 1
_Sample.Solvent_system '94% H2O/6% D2O'
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 'A97S TTR' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 52598 1
2 HEPES 'natural abundance' . . . . . . 25 . . mM . . . . 52598 1
3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 52598 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 52598
_Sample_condition_list.ID 1
_Sample_condition_list.Name 'A97S, [U-99% 13C; U-99% 15N],1mM; HEPES 25mM, NaCl 100mM'
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
pH 7.0 . pH 52598 1
pressure 1 . atm 52598 1
temperature 305.2 . K 52598 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID 52598
_Software.ID 1
_Software.Type .
_Software.Name CARA
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' . 52598 1
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_1
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_1
_NMR_spectrometer.Entry_ID 52598
_NMR_spectrometer.ID 1
_NMR_spectrometer.Name AVIII600MHz
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'AVANCE III'
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
#############################
# NMR applied experiments #
#############################
save_experiment_list_1
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list_1
_Experiment_list.Entry_ID 52598
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NUS_flag
_Experiment.Interleaved_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Details
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '2D 1H-15N HSQC' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52598 1
2 '3D HNCA' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52598 1
3 '3D HNCACB' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52598 1
4 '3D HN(CO)CA' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52598 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_reference_1
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chem_shift_reference_1
_Chem_shift_reference.Entry_ID 52598
_Chem_shift_reference.ID 1
_Chem_shift_reference.Name DSS
_Chem_shift_reference.Details .
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Concentration_val
_Chem_shift_ref.Concentration_units
_Chem_shift_ref.Solvent
_Chem_shift_ref.Rank
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
C 13 DSS 'methyl protons' . . . . ppm 0.0 external indirect 0.101329118 . . . . . 52598 1
H 1 DSS 'methyl protons' . . . . ppm 0.0 external direct 1.000000000 . . . . . 52598 1
N 15 DSS 'methyl protons' . . . . ppm 0.0 external indirect 0.251449530 . . . . . 52598 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_chemical_shifts_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1
_Assigned_chem_shift_list.Entry_ID 52598
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name 'Backbone 1H, 13C, and 15N Chemical Shift Assignment for A97S transthyretin'
_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 $chem_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '2D 1H-15N HSQC' . . . 52598 1
2 '3D HNCA' . . . 52598 1
3 '3D HNCACB' . . . 52598 1
4 '3D HN(CO)CA' . . . 52598 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 $software_1 . . 52598 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_assembly_asym_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Ambiguity_set_ID
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 . 1 3 3 THR H H 1 8.302 0.020 . 1 . . . . . 3 THR H . 52598 1
2 . 1 . 1 3 3 THR CA C 13 61.521 0.3 . 1 . . . . . 3 THR CA . 52598 1
3 . 1 . 1 3 3 THR N N 15 113.830 0.3 . 1 . . . . . 3 THR N . 52598 1
4 . 1 . 1 4 4 GLY H H 1 8.410 0.020 . 1 . . . . . 4 GLY H . 52598 1
5 . 1 . 1 4 4 GLY CA C 13 44.931 0.3 . 1 . . . . . 4 GLY CA . 52598 1
6 . 1 . 1 4 4 GLY N N 15 110.829 0.3 . 1 . . . . . 4 GLY N . 52598 1
7 . 1 . 1 5 5 THR H H 1 8.110 0.020 . 1 . . . . . 5 THR H . 52598 1
8 . 1 . 1 5 5 THR CA C 13 61.537 0.3 . 1 . . . . . 5 THR CA . 52598 1
9 . 1 . 1 5 5 THR N N 15 112.672 0.3 . 1 . . . . . 5 THR N . 52598 1
10 . 1 . 1 6 6 GLY H H 1 8.393 0.020 . 1 . . . . . 6 GLY H . 52598 1
11 . 1 . 1 6 6 GLY CA C 13 44.993 0.3 . 1 . . . . . 6 GLY CA . 52598 1
12 . 1 . 1 6 6 GLY N N 15 110.911 0.3 . 1 . . . . . 6 GLY N . 52598 1
13 . 1 . 1 7 7 GLU H H 1 8.198 0.020 . 1 . . . . . 7 GLU H . 52598 1
14 . 1 . 1 7 7 GLU CA C 13 56.220 0.3 . 1 . . . . . 7 GLU CA . 52598 1
15 . 1 . 1 7 7 GLU N N 15 120.403 0.3 . 1 . . . . . 7 GLU N . 52598 1
16 . 1 . 1 8 8 SER H H 1 8.309 0.020 . 1 . . . . . 8 SER H . 52598 1
17 . 1 . 1 8 8 SER CA C 13 58.079 0.3 . 1 . . . . . 8 SER CA . 52598 1
18 . 1 . 1 8 8 SER N N 15 116.677 0.3 . 1 . . . . . 8 SER N . 52598 1
19 . 1 . 1 9 9 LYS H H 1 8.453 0.020 . 1 . . . . . 9 LYS H . 52598 1
20 . 1 . 1 9 9 LYS CA C 13 55.287 0.3 . 1 . . . . . 9 LYS CA . 52598 1
21 . 1 . 1 9 9 LYS N N 15 122.983 0.3 . 1 . . . . . 9 LYS N . 52598 1
22 . 1 . 1 10 10 CYS H H 1 8.165 0.020 . 1 . . . . . 10 CYS H . 52598 1
23 . 1 . 1 10 10 CYS CA C 13 54.228 0.3 . 1 . . . . . 10 CYS CA . 52598 1
24 . 1 . 1 10 10 CYS CB C 13 32.444 0.3 . 1 . . . . . 10 CYS CB . 52598 1
25 . 1 . 1 10 10 CYS N N 15 121.196 0.3 . 1 . . . . . 10 CYS N . 52598 1
26 . 1 . 1 12 12 LEU H H 1 6.938 0.020 . 1 . . . . . 12 LEU H . 52598 1
27 . 1 . 1 12 12 LEU CA C 13 53.311 0.3 . 1 . . . . . 12 LEU CA . 52598 1
28 . 1 . 1 12 12 LEU CB C 13 44.495 0.3 . 1 . . . . . 12 LEU CB . 52598 1
29 . 1 . 1 12 12 LEU N N 15 119.840 0.3 . 1 . . . . . 12 LEU N . 52598 1
30 . 1 . 1 13 13 MET H H 1 8.673 0.020 . 1 . . . . . 13 MET H . 52598 1
31 . 1 . 1 13 13 MET CA C 13 54.373 0.3 . 1 . . . . . 13 MET CA . 52598 1
32 . 1 . 1 13 13 MET N N 15 126.142 0.3 . 1 . . . . . 13 MET N . 52598 1
33 . 1 . 1 14 14 VAL H H 1 7.487 0.020 . 1 . . . . . 14 VAL H . 52598 1
34 . 1 . 1 14 14 VAL CA C 13 59.800 0.3 . 1 . . . . . 14 VAL CA . 52598 1
35 . 1 . 1 14 14 VAL N N 15 122.026 0.3 . 1 . . . . . 14 VAL N . 52598 1
36 . 1 . 1 15 15 LYS H H 1 8.826 0.020 . 1 . . . . . 15 LYS H . 52598 1
37 . 1 . 1 15 15 LYS CA C 13 54.226 0.3 . 1 . . . . . 15 LYS CA . 52598 1
38 . 1 . 1 15 15 LYS N N 15 126.981 0.3 . 1 . . . . . 15 LYS N . 52598 1
39 . 1 . 1 16 16 VAL H H 1 9.064 0.020 . 1 . . . . . 16 VAL H . 52598 1
40 . 1 . 1 16 16 VAL CA C 13 60.478 0.3 . 1 . . . . . 16 VAL CA . 52598 1
41 . 1 . 1 16 16 VAL N N 15 123.994 0.3 . 1 . . . . . 16 VAL N . 52598 1
42 . 1 . 1 17 17 LEU H H 1 8.577 0.020 . 1 . . . . . 17 LEU H . 52598 1
43 . 1 . 1 17 17 LEU CA C 13 53.322 0.3 . 1 . . . . . 17 LEU CA . 52598 1
44 . 1 . 1 17 17 LEU N N 15 126.335 0.3 . 1 . . . . . 17 LEU N . 52598 1
45 . 1 . 1 18 18 ASP H H 1 8.704 0.020 . 1 . . . . . 18 ASP H . 52598 1
46 . 1 . 1 18 18 ASP CA C 13 52.898 0.3 . 1 . . . . . 18 ASP CA . 52598 1
47 . 1 . 1 18 18 ASP N N 15 121.567 0.3 . 1 . . . . . 18 ASP N . 52598 1
48 . 1 . 1 19 19 ALA H H 1 9.083 0.020 . 1 . . . . . 19 ALA H . 52598 1
49 . 1 . 1 19 19 ALA CA C 13 53.302 0.3 . 1 . . . . . 19 ALA CA . 52598 1
50 . 1 . 1 19 19 ALA N N 15 127.237 0.3 . 1 . . . . . 19 ALA N . 52598 1
51 . 1 . 1 20 20 VAL H H 1 9.682 0.020 . 1 . . . . . 20 VAL H . 52598 1
52 . 1 . 1 20 20 VAL CA C 13 65.256 0.3 . 1 . . . . . 20 VAL CA . 52598 1
53 . 1 . 1 20 20 VAL N N 15 120.086 0.3 . 1 . . . . . 20 VAL N . 52598 1
54 . 1 . 1 21 21 ARG H H 1 8.310 0.020 . 1 . . . . . 21 ARG H . 52598 1
55 . 1 . 1 21 21 ARG CA C 13 55.035 0.3 . 1 . . . . . 21 ARG CA . 52598 1
56 . 1 . 1 21 21 ARG N N 15 116.411 0.3 . 1 . . . . . 21 ARG N . 52598 1
57 . 1 . 1 22 22 GLY H H 1 7.482 0.020 . 1 . . . . . 22 GLY H . 52598 1
58 . 1 . 1 22 22 GLY CA C 13 46.917 0.3 . 1 . . . . . 22 GLY CA . 52598 1
59 . 1 . 1 22 22 GLY N N 15 109.124 0.3 . 1 . . . . . 22 GLY N . 52598 1
60 . 1 . 1 23 23 SER H H 1 7.448 0.020 . 1 . . . . . 23 SER H . 52598 1
61 . 1 . 1 23 23 SER CA C 13 54.687 0.3 . 1 . . . . . 23 SER CA . 52598 1
62 . 1 . 1 23 23 SER N N 15 110.993 0.3 . 1 . . . . . 23 SER N . 52598 1
63 . 1 . 1 25 25 ALA H H 1 8.094 0.020 . 1 . . . . . 25 ALA H . 52598 1
64 . 1 . 1 25 25 ALA CA C 13 50.272 0.3 . 1 . . . . . 25 ALA CA . 52598 1
65 . 1 . 1 25 25 ALA N N 15 127.368 0.3 . 1 . . . . . 25 ALA N . 52598 1
66 . 1 . 1 26 26 ILE H H 1 7.912 0.020 . 1 . . . . . 26 ILE H . 52598 1
67 . 1 . 1 26 26 ILE CA C 13 61.413 0.3 . 1 . . . . . 26 ILE CA . 52598 1
68 . 1 . 1 26 26 ILE N N 15 126.850 0.3 . 1 . . . . . 26 ILE N . 52598 1
69 . 1 . 1 27 27 ASN H H 1 7.816 0.020 . 1 . . . . . 27 ASN H . 52598 1
70 . 1 . 1 27 27 ASN CA C 13 54.086 0.3 . 1 . . . . . 27 ASN CA . 52598 1
71 . 1 . 1 27 27 ASN N N 15 122.085 0.3 . 1 . . . . . 27 ASN N . 52598 1
72 . 1 . 1 28 28 VAL H H 1 8.395 0.020 . 1 . . . . . 28 VAL H . 52598 1
73 . 1 . 1 28 28 VAL CA C 13 61.521 0.3 . 1 . . . . . 28 VAL CA . 52598 1
74 . 1 . 1 28 28 VAL N N 15 119.822 0.3 . 1 . . . . . 28 VAL N . 52598 1
75 . 1 . 1 29 29 ALA H H 1 9.172 0.020 . 1 . . . . . 29 ALA H . 52598 1
76 . 1 . 1 29 29 ALA CA C 13 52.367 0.3 . 1 . . . . . 29 ALA CA . 52598 1
77 . 1 . 1 29 29 ALA N N 15 130.713 0.3 . 1 . . . . . 29 ALA N . 52598 1
78 . 1 . 1 30 30 VAL H H 1 8.396 0.020 . 1 . . . . . 30 VAL H . 52598 1
79 . 1 . 1 30 30 VAL CA C 13 60.221 0.3 . 1 . . . . . 30 VAL CA . 52598 1
80 . 1 . 1 30 30 VAL N N 15 121.983 0.3 . 1 . . . . . 30 VAL N . 52598 1
81 . 1 . 1 31 31 HIS H H 1 9.026 0.020 . 1 . . . . . 31 HIS H . 52598 1
82 . 1 . 1 31 31 HIS CA C 13 54.652 0.3 . 1 . . . . . 31 HIS CA . 52598 1
83 . 1 . 1 31 31 HIS N N 15 124.321 0.3 . 1 . . . . . 31 HIS N . 52598 1
84 . 1 . 1 32 32 VAL H H 1 9.251 0.020 . 1 . . . . . 32 VAL H . 52598 1
85 . 1 . 1 32 32 VAL CA C 13 59.669 0.3 . 1 . . . . . 32 VAL CA . 52598 1
86 . 1 . 1 32 32 VAL N N 15 121.630 0.3 . 1 . . . . . 32 VAL N . 52598 1
87 . 1 . 1 33 33 PHE H H 1 9.977 0.020 . 1 . . . . . 33 PHE H . 52598 1
88 . 1 . 1 33 33 PHE CA C 13 55.828 0.3 . 1 . . . . . 33 PHE CA . 52598 1
89 . 1 . 1 33 33 PHE N N 15 128.084 0.3 . 1 . . . . . 33 PHE N . 52598 1
90 . 1 . 1 34 34 ARG H H 1 9.482 0.020 . 1 . . . . . 34 ARG H . 52598 1
91 . 1 . 1 34 34 ARG CA C 13 53.830 0.3 . 1 . . . . . 34 ARG CA . 52598 1
92 . 1 . 1 34 34 ARG N N 15 122.153 0.3 . 1 . . . . . 34 ARG N . 52598 1
93 . 1 . 1 35 35 LYS H H 1 8.564 0.020 . 1 . . . . . 35 LYS H . 52598 1
94 . 1 . 1 35 35 LYS CA C 13 57.023 0.3 . 1 . . . . . 35 LYS CA . 52598 1
95 . 1 . 1 35 35 LYS N N 15 129.869 0.3 . 1 . . . . . 35 LYS N . 52598 1
96 . 1 . 1 36 36 ALA H H 1 8.839 0.020 . 1 . . . . . 36 ALA H . 52598 1
97 . 1 . 1 36 36 ALA CA C 13 50.642 0.3 . 1 . . . . . 36 ALA CA . 52598 1
98 . 1 . 1 36 36 ALA CB C 13 19.722 0.3 . 1 . . . . . 36 ALA CB . 52598 1
99 . 1 . 1 36 36 ALA N N 15 131.007 0.3 . 1 . . . . . 36 ALA N . 52598 1
100 . 1 . 1 37 37 ALA H H 1 8.406 0.020 . 1 . . . . . 37 ALA H . 52598 1
101 . 1 . 1 37 37 ALA CA C 13 53.820 0.3 . 1 . . . . . 37 ALA CA . 52598 1
102 . 1 . 1 37 37 ALA N N 15 122.058 0.3 . 1 . . . . . 37 ALA N . 52598 1
103 . 1 . 1 38 38 ASP H H 1 7.727 0.020 . 1 . . . . . 38 ASP H . 52598 1
104 . 1 . 1 38 38 ASP CA C 13 52.768 0.3 . 1 . . . . . 38 ASP CA . 52598 1
105 . 1 . 1 38 38 ASP N N 15 115.507 0.3 . 1 . . . . . 38 ASP N . 52598 1
106 . 1 . 1 39 39 ASP H H 1 7.935 0.020 . 1 . . . . . 39 ASP H . 52598 1
107 . 1 . 1 39 39 ASP CA C 13 55.705 0.3 . 1 . . . . . 39 ASP CA . 52598 1
108 . 1 . 1 39 39 ASP N N 15 112.744 0.3 . 1 . . . . . 39 ASP N . 52598 1
109 . 1 . 1 40 40 THR H H 1 7.297 0.020 . 1 . . . . . 40 THR H . 52598 1
110 . 1 . 1 40 40 THR CA C 13 61.133 0.3 . 1 . . . . . 40 THR CA . 52598 1
111 . 1 . 1 40 40 THR N N 15 110.421 0.3 . 1 . . . . . 40 THR N . 52598 1
112 . 1 . 1 41 41 TRP H H 1 8.421 0.020 . 1 . . . . . 41 TRP H . 52598 1
113 . 1 . 1 41 41 TRP CA C 13 55.290 0.3 . 1 . . . . . 41 TRP CA . 52598 1
114 . 1 . 1 41 41 TRP N N 15 120.019 0.3 . 1 . . . . . 41 TRP N . 52598 1
115 . 1 . 1 42 42 GLU H H 1 9.260 0.020 . 1 . . . . . 42 GLU H . 52598 1
116 . 1 . 1 42 42 GLU CA C 13 52.769 0.3 . 1 . . . . . 42 GLU CA . 52598 1
117 . 1 . 1 42 42 GLU N N 15 126.455 0.3 . 1 . . . . . 42 GLU N . 52598 1
118 . 1 . 1 44 44 PHE H H 1 8.859 0.020 . 1 . . . . . 44 PHE H . 52598 1
119 . 1 . 1 44 44 PHE CA C 13 58.749 0.3 . 1 . . . . . 44 PHE CA . 52598 1
120 . 1 . 1 44 44 PHE N N 15 124.783 0.3 . 1 . . . . . 44 PHE N . 52598 1
121 . 1 . 1 45 45 ALA H H 1 7.927 0.020 . 1 . . . . . 45 ALA H . 52598 1
122 . 1 . 1 45 45 ALA CA C 13 51.987 0.3 . 1 . . . . . 45 ALA CA . 52598 1
123 . 1 . 1 45 45 ALA N N 15 118.730 0.3 . 1 . . . . . 45 ALA N . 52598 1
124 . 1 . 1 46 46 SER H H 1 8.558 0.020 . 1 . . . . . 46 SER H . 52598 1
125 . 1 . 1 46 46 SER CA C 13 57.404 0.3 . 1 . . . . . 46 SER CA . 52598 1
126 . 1 . 1 46 46 SER N N 15 113.243 0.3 . 1 . . . . . 46 SER N . 52598 1
127 . 1 . 1 47 47 GLY H H 1 8.486 0.020 . 1 . . . . . 47 GLY H . 52598 1
128 . 1 . 1 47 47 GLY CA C 13 45.367 0.3 . 1 . . . . . 47 GLY CA . 52598 1
129 . 1 . 1 47 47 GLY N N 15 106.809 0.3 . 1 . . . . . 47 GLY N . 52598 1
130 . 1 . 1 48 48 LYS H H 1 8.485 0.020 . 1 . . . . . 48 LYS H . 52598 1
131 . 1 . 1 48 48 LYS CA C 13 53.305 0.3 . 1 . . . . . 48 LYS CA . 52598 1
132 . 1 . 1 48 48 LYS N N 15 119.693 0.3 . 1 . . . . . 48 LYS N . 52598 1
133 . 1 . 1 49 49 THR H H 1 8.693 0.020 . 1 . . . . . 49 THR H . 52598 1
134 . 1 . 1 49 49 THR CA C 13 61.807 0.3 . 1 . . . . . 49 THR CA . 52598 1
135 . 1 . 1 49 49 THR N N 15 111.447 0.3 . 1 . . . . . 49 THR N . 52598 1
136 . 1 . 1 50 50 SER H H 1 8.560 0.020 . 1 . . . . . 50 SER H . 52598 1
137 . 1 . 1 50 50 SER CA C 13 56.881 0.3 . 1 . . . . . 50 SER CA . 52598 1
138 . 1 . 1 50 50 SER N N 15 118.029 0.3 . 1 . . . . . 50 SER N . 52598 1
139 . 1 . 1 51 51 GLU H H 1 9.091 0.020 . 1 . . . . . 51 GLU H . 52598 1
140 . 1 . 1 51 51 GLU CA C 13 58.838 0.3 . 1 . . . . . 51 GLU CA . 52598 1
141 . 1 . 1 51 51 GLU N N 15 118.407 0.3 . 1 . . . . . 51 GLU N . 52598 1
142 . 1 . 1 52 52 SER H H 1 8.118 0.020 . 1 . . . . . 52 SER H . 52598 1
143 . 1 . 1 52 52 SER CA C 13 57.160 0.3 . 1 . . . . . 52 SER CA . 52598 1
144 . 1 . 1 52 52 SER N N 15 111.380 0.3 . 1 . . . . . 52 SER N . 52598 1
145 . 1 . 1 53 53 GLY H H 1 8.581 0.020 . 1 . . . . . 53 GLY H . 52598 1
146 . 1 . 1 53 53 GLY CA C 13 45.209 0.3 . 1 . . . . . 53 GLY CA . 52598 1
147 . 1 . 1 53 53 GLY N N 15 112.026 0.3 . 1 . . . . . 53 GLY N . 52598 1
148 . 1 . 1 54 54 GLU H H 1 7.186 0.020 . 1 . . . . . 54 GLU H . 52598 1
149 . 1 . 1 54 54 GLU CA C 13 54.094 0.3 . 1 . . . . . 54 GLU CA . 52598 1
150 . 1 . 1 54 54 GLU N N 15 115.569 0.3 . 1 . . . . . 54 GLU N . 52598 1
151 . 1 . 1 55 55 LEU H H 1 8.652 0.020 . 1 . . . . . 55 LEU H . 52598 1
152 . 1 . 1 55 55 LEU CA C 13 53.691 0.3 . 1 . . . . . 55 LEU CA . 52598 1
153 . 1 . 1 55 55 LEU N N 15 123.308 0.3 . 1 . . . . . 55 LEU N . 52598 1
154 . 1 . 1 56 56 HIS H H 1 8.732 0.020 . 1 . . . . . 56 HIS H . 52598 1
155 . 1 . 1 56 56 HIS CA C 13 54.098 0.3 . 1 . . . . . 56 HIS CA . 52598 1
156 . 1 . 1 56 56 HIS N N 15 125.454 0.3 . 1 . . . . . 56 HIS N . 52598 1
157 . 1 . 1 57 57 GLY H H 1 8.209 0.020 . 1 . . . . . 57 GLY H . 52598 1
158 . 1 . 1 57 57 GLY CA C 13 46.131 0.3 . 1 . . . . . 57 GLY CA . 52598 1
159 . 1 . 1 57 57 GLY N N 15 108.092 0.3 . 1 . . . . . 57 GLY N . 52598 1
160 . 1 . 1 58 58 LEU H H 1 8.379 0.020 . 1 . . . . . 58 LEU H . 52598 1
161 . 1 . 1 58 58 LEU CA C 13 57.008 0.3 . 1 . . . . . 58 LEU CA . 52598 1
162 . 1 . 1 58 58 LEU N N 15 119.462 0.3 . 1 . . . . . 58 LEU N . 52598 1
163 . 1 . 1 59 59 THR H H 1 7.304 0.020 . 1 . . . . . 59 THR H . 52598 1
164 . 1 . 1 59 59 THR CA C 13 59.153 0.3 . 1 . . . . . 59 THR CA . 52598 1
165 . 1 . 1 59 59 THR N N 15 107.328 0.3 . 1 . . . . . 59 THR N . 52598 1
166 . 1 . 1 60 60 THR H H 1 8.509 0.020 . 1 . . . . . 60 THR H . 52598 1
167 . 1 . 1 60 60 THR CA C 13 59.272 0.3 . 1 . . . . . 60 THR CA . 52598 1
168 . 1 . 1 60 60 THR N N 15 111.702 0.3 . 1 . . . . . 60 THR N . 52598 1
169 . 1 . 1 61 61 GLU H H 1 8.876 0.020 . 1 . . . . . 61 GLU H . 52598 1
170 . 1 . 1 61 61 GLU CA C 13 59.527 0.3 . 1 . . . . . 61 GLU CA . 52598 1
171 . 1 . 1 61 61 GLU N N 15 120.791 0.3 . 1 . . . . . 61 GLU N . 52598 1
172 . 1 . 1 62 62 GLU H H 1 8.725 0.020 . 1 . . . . . 62 GLU H . 52598 1
173 . 1 . 1 62 62 GLU CA C 13 58.753 0.3 . 1 . . . . . 62 GLU CA . 52598 1
174 . 1 . 1 62 62 GLU N N 15 116.089 0.3 . 1 . . . . . 62 GLU N . 52598 1
175 . 1 . 1 63 63 GLU H H 1 7.368 0.020 . 1 . . . . . 63 GLU H . 52598 1
176 . 1 . 1 63 63 GLU CA C 13 56.753 0.3 . 1 . . . . . 63 GLU CA . 52598 1
177 . 1 . 1 63 63 GLU N N 15 115.441 0.3 . 1 . . . . . 63 GLU N . 52598 1
178 . 1 . 1 64 64 PHE H H 1 7.888 0.020 . 1 . . . . . 64 PHE H . 52598 1
179 . 1 . 1 64 64 PHE CA C 13 55.824 0.3 . 1 . . . . . 64 PHE CA . 52598 1
180 . 1 . 1 64 64 PHE N N 15 123.817 0.3 . 1 . . . . . 64 PHE N . 52598 1
181 . 1 . 1 65 65 VAL H H 1 7.257 0.020 . 1 . . . . . 65 VAL H . 52598 1
182 . 1 . 1 65 65 VAL CA C 13 59.952 0.3 . 1 . . . . . 65 VAL CA . 52598 1
183 . 1 . 1 65 65 VAL N N 15 116.860 0.3 . 1 . . . . . 65 VAL N . 52598 1
184 . 1 . 1 66 66 GLU H H 1 8.525 0.020 . 1 . . . . . 66 GLU H . 52598 1
185 . 1 . 1 66 66 GLU CA C 13 56.892 0.3 . 1 . . . . . 66 GLU CA . 52598 1
186 . 1 . 1 66 66 GLU N N 15 121.500 0.3 . 1 . . . . . 66 GLU N . 52598 1
187 . 1 . 1 67 67 GLY H H 1 8.034 0.020 . 1 . . . . . 67 GLY H . 52598 1
188 . 1 . 1 67 67 GLY CA C 13 44.547 0.3 . 1 . . . . . 67 GLY CA . 52598 1
189 . 1 . 1 67 67 GLY N N 15 110.478 0.3 . 1 . . . . . 67 GLY N . 52598 1
190 . 1 . 1 68 68 ILE H H 1 8.251 0.020 . 1 . . . . . 68 ILE H . 52598 1
191 . 1 . 1 68 68 ILE CA C 13 60.540 0.3 . 1 . . . . . 68 ILE CA . 52598 1
192 . 1 . 1 68 68 ILE N N 15 120.474 0.3 . 1 . . . . . 68 ILE N . 52598 1
193 . 1 . 1 69 69 TYR H H 1 8.621 0.020 . 1 . . . . . 69 TYR H . 52598 1
194 . 1 . 1 69 69 TYR CA C 13 56.362 0.3 . 1 . . . . . 69 TYR CA . 52598 1
195 . 1 . 1 69 69 TYR N N 15 124.590 0.3 . 1 . . . . . 69 TYR N . 52598 1
196 . 1 . 1 70 70 LYS H H 1 8.694 0.020 . 1 . . . . . 70 LYS H . 52598 1
197 . 1 . 1 70 70 LYS CA C 13 53.305 0.3 . 1 . . . . . 70 LYS CA . 52598 1
198 . 1 . 1 70 70 LYS N N 15 118.339 0.3 . 1 . . . . . 70 LYS N . 52598 1
199 . 1 . 1 71 71 VAL H H 1 9.673 0.020 . 1 . . . . . 71 VAL H . 52598 1
200 . 1 . 1 71 71 VAL CA C 13 60.745 0.3 . 1 . . . . . 71 VAL CA . 52598 1
201 . 1 . 1 71 71 VAL N N 15 127.315 0.3 . 1 . . . . . 71 VAL N . 52598 1
202 . 1 . 1 72 72 GLU H H 1 9.760 0.020 . 1 . . . . . 72 GLU H . 52598 1
203 . 1 . 1 72 72 GLU CA C 13 54.897 0.3 . 1 . . . . . 72 GLU CA . 52598 1
204 . 1 . 1 72 72 GLU N N 15 127.958 0.3 . 1 . . . . . 72 GLU N . 52598 1
205 . 1 . 1 73 73 ILE H H 1 9.203 0.020 . 1 . . . . . 73 ILE H . 52598 1
206 . 1 . 1 73 73 ILE CA C 13 59.954 0.3 . 1 . . . . . 73 ILE CA . 52598 1
207 . 1 . 1 73 73 ILE N N 15 125.631 0.3 . 1 . . . . . 73 ILE N . 52598 1
208 . 1 . 1 74 74 ASP H H 1 8.939 0.020 . 1 . . . . . 74 ASP H . 52598 1
209 . 1 . 1 74 74 ASP CA C 13 53.049 0.3 . 1 . . . . . 74 ASP CA . 52598 1
210 . 1 . 1 74 74 ASP N N 15 127.880 0.3 . 1 . . . . . 74 ASP N . 52598 1
211 . 1 . 1 75 75 THR H H 1 8.261 0.020 . 1 . . . . . 75 THR H . 52598 1
212 . 1 . 1 75 75 THR CA C 13 64.215 0.3 . 1 . . . . . 75 THR CA . 52598 1
213 . 1 . 1 75 75 THR N N 15 117.246 0.3 . 1 . . . . . 75 THR N . 52598 1
214 . 1 . 1 76 76 LYS H H 1 7.600 0.020 . 1 . . . . . 76 LYS H . 52598 1
215 . 1 . 1 76 76 LYS CA C 13 60.077 0.3 . 1 . . . . . 76 LYS CA . 52598 1
216 . 1 . 1 76 76 LYS N N 15 124.219 0.3 . 1 . . . . . 76 LYS N . 52598 1
217 . 1 . 1 77 77 SER H H 1 8.229 0.020 . 1 . . . . . 77 SER H . 52598 1
218 . 1 . 1 77 77 SER CA C 13 61.412 0.3 . 1 . . . . . 77 SER CA . 52598 1
219 . 1 . 1 77 77 SER N N 15 112.998 0.3 . 1 . . . . . 77 SER N . 52598 1
220 . 1 . 1 78 78 TYR H H 1 6.787 0.020 . 1 . . . . . 78 TYR H . 52598 1
221 . 1 . 1 78 78 TYR CA C 13 60.871 0.3 . 1 . . . . . 78 TYR CA . 52598 1
222 . 1 . 1 78 78 TYR N N 15 120.983 0.3 . 1 . . . . . 78 TYR N . 52598 1
223 . 1 . 1 79 79 TRP H H 1 7.799 0.020 . 1 . . . . . 79 TRP H . 52598 1
224 . 1 . 1 79 79 TRP CA C 13 59.005 0.3 . 1 . . . . . 79 TRP CA . 52598 1
225 . 1 . 1 79 79 TRP N N 15 117.248 0.3 . 1 . . . . . 79 TRP N . 52598 1
226 . 1 . 1 80 80 LYS H H 1 8.820 0.020 . 1 . . . . . 80 LYS H . 52598 1
227 . 1 . 1 80 80 LYS CA C 13 59.278 0.3 . 1 . . . . . 80 LYS CA . 52598 1
228 . 1 . 1 80 80 LYS N N 15 118.350 0.3 . 1 . . . . . 80 LYS N . 52598 1
229 . 1 . 1 81 81 ALA H H 1 7.559 0.020 . 1 . . . . . 81 ALA H . 52598 1
230 . 1 . 1 81 81 ALA CA C 13 54.109 0.3 . 1 . . . . . 81 ALA CA . 52598 1
231 . 1 . 1 81 81 ALA N N 15 121.955 0.3 . 1 . . . . . 81 ALA N . 52598 1
232 . 1 . 1 82 82 LEU H H 1 7.305 0.020 . 1 . . . . . 82 LEU H . 52598 1
233 . 1 . 1 82 82 LEU CA C 13 54.093 0.3 . 1 . . . . . 82 LEU CA . 52598 1
234 . 1 . 1 82 82 LEU N N 15 117.310 0.3 . 1 . . . . . 82 LEU N . 52598 1
235 . 1 . 1 83 83 GLY H H 1 7.975 0.020 . 1 . . . . . 83 GLY H . 52598 1
236 . 1 . 1 83 83 GLY CA C 13 45.218 0.3 . 1 . . . . . 83 GLY CA . 52598 1
237 . 1 . 1 83 83 GLY N N 15 107.320 0.3 . 1 . . . . . 83 GLY N . 52598 1
238 . 1 . 1 84 84 ILE H H 1 7.958 0.020 . 1 . . . . . 84 ILE H . 52598 1
239 . 1 . 1 84 84 ILE CA C 13 59.296 0.3 . 1 . . . . . 84 ILE CA . 52598 1
240 . 1 . 1 84 84 ILE N N 15 122.658 0.3 . 1 . . . . . 84 ILE N . 52598 1
241 . 1 . 1 85 85 SER H H 1 8.477 0.020 . 1 . . . . . 85 SER H . 52598 1
242 . 1 . 1 85 85 SER CA C 13 54.373 0.3 . 1 . . . . . 85 SER CA . 52598 1
243 . 1 . 1 85 85 SER N N 15 121.692 0.3 . 1 . . . . . 85 SER N . 52598 1
244 . 1 . 1 87 87 PHE H H 1 7.313 0.020 . 1 . . . . . 87 PHE H . 52598 1
245 . 1 . 1 87 87 PHE CA C 13 60.078 0.3 . 1 . . . . . 87 PHE CA . 52598 1
246 . 1 . 1 87 87 PHE N N 15 115.958 0.3 . 1 . . . . . 87 PHE N . 52598 1
247 . 1 . 1 88 88 HIS H H 1 7.730 0.020 . 1 . . . . . 88 HIS H . 52598 1
248 . 1 . 1 88 88 HIS CA C 13 57.683 0.3 . 1 . . . . . 88 HIS CA . 52598 1
249 . 1 . 1 88 88 HIS N N 15 113.250 0.3 . 1 . . . . . 88 HIS N . 52598 1
250 . 1 . 1 89 89 GLU H H 1 8.472 0.020 . 1 . . . . . 89 GLU H . 52598 1
251 . 1 . 1 89 89 GLU CA C 13 55.162 0.3 . 1 . . . . . 89 GLU CA . 52598 1
252 . 1 . 1 89 89 GLU CB C 13 32.279 0.3 . 1 . . . . . 89 GLU CB . 52598 1
253 . 1 . 1 89 89 GLU N N 15 120.683 0.3 . 1 . . . . . 89 GLU N . 52598 1
254 . 1 . 1 90 90 HIS H H 1 8.139 0.020 . 1 . . . . . 90 HIS H . 52598 1
255 . 1 . 1 90 90 HIS CA C 13 54.256 0.3 . 1 . . . . . 90 HIS CA . 52598 1
256 . 1 . 1 90 90 HIS N N 15 118.921 0.3 . 1 . . . . . 90 HIS N . 52598 1
257 . 1 . 1 91 91 ALA H H 1 8.421 0.020 . 1 . . . . . 91 ALA H . 52598 1
258 . 1 . 1 91 91 ALA CA C 13 51.442 0.3 . 1 . . . . . 91 ALA CA . 52598 1
259 . 1 . 1 91 91 ALA N N 15 119.596 0.3 . 1 . . . . . 91 ALA N . 52598 1
260 . 1 . 1 92 92 GLU H H 1 8.417 0.020 . 1 . . . . . 92 GLU H . 52598 1
261 . 1 . 1 92 92 GLU CA C 13 54.059 0.3 . 1 . . . . . 92 GLU CA . 52598 1
262 . 1 . 1 92 92 GLU N N 15 121.629 0.3 . 1 . . . . . 92 GLU N . 52598 1
263 . 1 . 1 93 93 VAL H H 1 8.876 0.020 . 1 . . . . . 93 VAL H . 52598 1
264 . 1 . 1 93 93 VAL CA C 13 61.272 0.3 . 1 . . . . . 93 VAL CA . 52598 1
265 . 1 . 1 93 93 VAL N N 15 121.371 0.3 . 1 . . . . . 93 VAL N . 52598 1
266 . 1 . 1 94 94 VAL H H 1 9.171 0.020 . 1 . . . . . 94 VAL H . 52598 1
267 . 1 . 1 94 94 VAL CA C 13 60.744 0.3 . 1 . . . . . 94 VAL CA . 52598 1
268 . 1 . 1 94 94 VAL N N 15 127.952 0.3 . 1 . . . . . 94 VAL N . 52598 1
269 . 1 . 1 95 95 PHE H H 1 9.027 0.020 . 1 . . . . . 95 PHE H . 52598 1
270 . 1 . 1 95 95 PHE CA C 13 55.555 0.3 . 1 . . . . . 95 PHE CA . 52598 1
271 . 1 . 1 95 95 PHE N N 15 124.404 0.3 . 1 . . . . . 95 PHE N . 52598 1
272 . 1 . 1 96 96 THR H H 1 8.677 0.020 . 1 . . . . . 96 THR H . 52598 1
273 . 1 . 1 96 96 THR CA C 13 61.401 0.3 . 1 . . . . . 96 THR CA . 52598 1
274 . 1 . 1 96 96 THR N N 15 116.280 0.3 . 1 . . . . . 96 THR N . 52598 1
275 . 1 . 1 97 97 SER H H 1 9.131 0.020 . 1 . . . . . 97 SER H . 52598 1
276 . 1 . 1 97 97 SER CA C 13 56.498 0.3 . 1 . . . . . 97 SER CA . 52598 1
277 . 1 . 1 97 97 SER N N 15 121.178 0.3 . 1 . . . . . 97 SER N . 52598 1
278 . 1 . 1 98 98 ASN H H 1 8.354 0.020 . 1 . . . . . 98 ASN H . 52598 1
279 . 1 . 1 98 98 ASN CA C 13 53.173 0.3 . 1 . . . . . 98 ASN CA . 52598 1
280 . 1 . 1 98 98 ASN N N 15 120.340 0.3 . 1 . . . . . 98 ASN N . 52598 1
281 . 1 . 1 99 99 ASP H H 1 8.661 0.020 . 1 . . . . . 99 ASP H . 52598 1
282 . 1 . 1 99 99 ASP CA C 13 54.366 0.3 . 1 . . . . . 99 ASP CA . 52598 1
283 . 1 . 1 99 99 ASP N N 15 120.404 0.3 . 1 . . . . . 99 ASP N . 52598 1
284 . 1 . 1 100 100 SER H H 1 8.389 0.020 . 1 . . . . . 100 SER H . 52598 1
285 . 1 . 1 100 100 SER CA C 13 57.957 0.3 . 1 . . . . . 100 SER CA . 52598 1
286 . 1 . 1 100 100 SER N N 15 115.254 0.3 . 1 . . . . . 100 SER N . 52598 1
287 . 1 . 1 101 101 GLY H H 1 7.880 0.020 . 1 . . . . . 101 GLY H . 52598 1
288 . 1 . 1 101 101 GLY CA C 13 43.955 0.3 . 1 . . . . . 101 GLY CA . 52598 1
289 . 1 . 1 101 101 GLY N N 15 110.482 0.3 . 1 . . . . . 101 GLY N . 52598 1
290 . 1 . 1 103 103 ARG H H 1 8.933 0.020 . 1 . . . . . 103 ARG H . 52598 1
291 . 1 . 1 103 103 ARG CA C 13 57.718 0.3 . 1 . . . . . 103 ARG CA . 52598 1
292 . 1 . 1 103 103 ARG N N 15 120.984 0.3 . 1 . . . . . 103 ARG N . 52598 1
293 . 1 . 1 104 104 ARG H H 1 7.321 0.020 . 1 . . . . . 104 ARG H . 52598 1
294 . 1 . 1 104 104 ARG CA C 13 54.364 0.3 . 1 . . . . . 104 ARG CA . 52598 1
295 . 1 . 1 104 104 ARG N N 15 106.616 0.3 . 1 . . . . . 104 ARG N . 52598 1
296 . 1 . 1 105 105 TYR H H 1 8.811 0.020 . 1 . . . . . 105 TYR H . 52598 1
297 . 1 . 1 105 105 TYR CA C 13 56.750 0.3 . 1 . . . . . 105 TYR CA . 52598 1
298 . 1 . 1 105 105 TYR N N 15 121.631 0.3 . 1 . . . . . 105 TYR N . 52598 1
299 . 1 . 1 106 106 THR H H 1 8.845 0.020 . 1 . . . . . 106 THR H . 52598 1
300 . 1 . 1 106 106 THR CA C 13 61.545 0.3 . 1 . . . . . 106 THR CA . 52598 1
301 . 1 . 1 106 106 THR N N 15 120.280 0.3 . 1 . . . . . 106 THR N . 52598 1
302 . 1 . 1 107 107 ILE H H 1 8.843 0.020 . 1 . . . . . 107 ILE H . 52598 1
303 . 1 . 1 107 107 ILE CA C 13 58.219 0.3 . 1 . . . . . 107 ILE CA . 52598 1
304 . 1 . 1 107 107 ILE N N 15 127.137 0.3 . 1 . . . . . 107 ILE N . 52598 1
305 . 1 . 1 108 108 ALA H H 1 8.861 0.020 . 1 . . . . . 108 ALA H . 52598 1
306 . 1 . 1 108 108 ALA CA C 13 48.933 0.3 . 1 . . . . . 108 ALA CA . 52598 1
307 . 1 . 1 108 108 ALA N N 15 128.723 0.3 . 1 . . . . . 108 ALA N . 52598 1
308 . 1 . 1 109 109 ALA H H 1 9.111 0.020 . 1 . . . . . 109 ALA H . 52598 1
309 . 1 . 1 109 109 ALA CA C 13 49.852 0.3 . 1 . . . . . 109 ALA CA . 52598 1
310 . 1 . 1 109 109 ALA N N 15 126.141 0.3 . 1 . . . . . 109 ALA N . 52598 1
311 . 1 . 1 110 110 LEU H H 1 8.804 0.020 . 1 . . . . . 110 LEU H . 52598 1
312 . 1 . 1 110 110 LEU CA C 13 53.569 0.3 . 1 . . . . . 110 LEU CA . 52598 1
313 . 1 . 1 110 110 LEU N N 15 125.749 0.3 . 1 . . . . . 110 LEU N . 52598 1
314 . 1 . 1 111 111 LEU H H 1 9.104 0.020 . 1 . . . . . 111 LEU H . 52598 1
315 . 1 . 1 111 111 LEU CA C 13 55.166 0.3 . 1 . . . . . 111 LEU CA . 52598 1
316 . 1 . 1 111 111 LEU N N 15 123.903 0.3 . 1 . . . . . 111 LEU N . 52598 1
317 . 1 . 1 112 112 SER H H 1 9.067 0.020 . 1 . . . . . 112 SER H . 52598 1
318 . 1 . 1 112 112 SER CA C 13 57.690 0.3 . 1 . . . . . 112 SER CA . 52598 1
319 . 1 . 1 112 112 SER N N 15 116.608 0.3 . 1 . . . . . 112 SER N . 52598 1
320 . 1 . 1 114 114 TYR H H 1 8.162 0.020 . 1 . . . . . 114 TYR H . 52598 1
321 . 1 . 1 114 114 TYR CA C 13 57.954 0.3 . 1 . . . . . 114 TYR CA . 52598 1
322 . 1 . 1 114 114 TYR N N 15 113.830 0.3 . 1 . . . . . 114 TYR N . 52598 1
323 . 1 . 1 115 115 SER H H 1 7.473 0.020 . 1 . . . . . 115 SER H . 52598 1
324 . 1 . 1 115 115 SER CA C 13 57.147 0.3 . 1 . . . . . 115 SER CA . 52598 1
325 . 1 . 1 115 115 SER N N 15 111.962 0.3 . 1 . . . . . 115 SER N . 52598 1
326 . 1 . 1 116 116 TYR H H 1 8.388 0.020 . 1 . . . . . 116 TYR H . 52598 1
327 . 1 . 1 116 116 TYR CA C 13 57.028 0.3 . 1 . . . . . 116 TYR CA . 52598 1
328 . 1 . 1 116 116 TYR N N 15 119.696 0.3 . 1 . . . . . 116 TYR N . 52598 1
329 . 1 . 1 117 117 SER H H 1 8.406 0.020 . 1 . . . . . 117 SER H . 52598 1
330 . 1 . 1 117 117 SER CA C 13 54.861 0.3 . 1 . . . . . 117 SER CA . 52598 1
331 . 1 . 1 117 117 SER N N 15 113.769 0.3 . 1 . . . . . 117 SER N . 52598 1
332 . 1 . 1 118 118 THR H H 1 8.921 0.020 . 1 . . . . . 118 THR H . 52598 1
333 . 1 . 1 118 118 THR CA C 13 58.486 0.3 . 1 . . . . . 118 THR CA . 52598 1
334 . 1 . 1 118 118 THR N N 15 116.089 0.3 . 1 . . . . . 118 THR N . 52598 1
335 . 1 . 1 119 119 THR H H 1 8.397 0.020 . 1 . . . . . 119 THR H . 52598 1
336 . 1 . 1 119 119 THR CA C 13 60.213 0.3 . 1 . . . . . 119 THR CA . 52598 1
337 . 1 . 1 119 119 THR N N 15 122.091 0.3 . 1 . . . . . 119 THR N . 52598 1
338 . 1 . 1 120 120 ALA H H 1 8.498 0.020 . 1 . . . . . 120 ALA H . 52598 1
339 . 1 . 1 120 120 ALA CA C 13 49.427 0.3 . 1 . . . . . 120 ALA CA . 52598 1
340 . 1 . 1 120 120 ALA N N 15 129.458 0.3 . 1 . . . . . 120 ALA N . 52598 1
341 . 1 . 1 121 121 VAL H H 1 8.334 0.020 . 1 . . . . . 121 VAL H . 52598 1
342 . 1 . 1 121 121 VAL CA C 13 59.956 0.3 . 1 . . . . . 121 VAL CA . 52598 1
343 . 1 . 1 121 121 VAL N N 15 119.180 0.3 . 1 . . . . . 121 VAL N . 52598 1
344 . 1 . 1 122 122 VAL H H 1 8.501 0.020 . 1 . . . . . 122 VAL H . 52598 1
345 . 1 . 1 122 122 VAL CA C 13 60.739 0.3 . 1 . . . . . 122 VAL CA . 52598 1
346 . 1 . 1 122 122 VAL N N 15 128.461 0.3 . 1 . . . . . 122 VAL N . 52598 1
347 . 1 . 1 123 123 THR H H 1 8.541 0.020 . 1 . . . . . 123 THR H . 52598 1
348 . 1 . 1 123 123 THR CA C 13 59.685 0.3 . 1 . . . . . 123 THR CA . 52598 1
349 . 1 . 1 123 123 THR N N 15 118.080 0.3 . 1 . . . . . 123 THR N . 52598 1
350 . 1 . 1 124 124 ASN H H 1 8.605 0.020 . 1 . . . . . 124 ASN H . 52598 1
351 . 1 . 1 124 124 ASN CA C 13 50.262 0.3 . 1 . . . . . 124 ASN CA . 52598 1
352 . 1 . 1 124 124 ASN N N 15 120.142 0.3 . 1 . . . . . 124 ASN N . 52598 1
353 . 1 . 1 126 126 LYS H H 1 8.174 0.020 . 1 . . . . . 126 LYS H . 52598 1
354 . 1 . 1 126 126 LYS CA C 13 55.836 0.3 . 1 . . . . . 126 LYS CA . 52598 1
355 . 1 . 1 126 126 LYS N N 15 120.799 0.3 . 1 . . . . . 126 LYS N . 52598 1
356 . 1 . 1 127 127 GLU H H 1 7.752 0.020 . 1 . . . . . 127 GLU H . 52598 1
357 . 1 . 1 127 127 GLU CA C 13 57.551 0.3 . 1 . . . . . 127 GLU CA . 52598 1
358 . 1 . 1 127 127 GLU N N 15 126.525 0.3 . 1 . . . . . 127 GLU N . 52598 1
stop_
save_