data_27171
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 27171
_Entry.Title
;
FXN_AIN_ISCU
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2017-07-10
_Entry.Accession_date 2017-07-10
_Entry.Last_release_date 2017-07-11
_Entry.Original_release_date 2017-07-11
_Entry.Origination author
_Entry.Format_name .
_Entry.NMR_STAR_version 3.2.0.16
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.Source_data_format .
_Entry.Source_data_format_version .
_Entry.Generated_software_name .
_Entry.Generated_software_version .
_Entry.Generated_software_ID .
_Entry.Generated_software_label .
_Entry.Generated_date .
_Entry.DOI .
_Entry.UUID .
_Entry.Related_coordinate_file_name .
_Entry.Details 'Peak lists from 15N-HSQC spectra of FXN interacting with AIN or AINU'
_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 Kai Cai . . . . 27171
2 John Markley . . . . 27171
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
spectral_peak_list 13 27171
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
. . 27171
stop_
loop_
_Release.Release_number
_Release.Format_type
_Release.Format_version
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
2 . . 2018-05-17 2017-07-10 update BMRB 'update entry citation' 27171
1 . . 2017-07-12 2017-07-10 original author 'original release' 27171
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
BMRB 4342 'Assignment of the 1H, 15N, and 13C Resonances of the C-terminal Domain of Frataxin, the Protein Involved in Friedreich Ataxia.' 27171
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 27171
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI 10.1016/j.jinorgbio.2018.03.007
_Citation.PubMed_ID 29576242
_Citation.Full_citation .
_Citation.Title
;
Interactions of iron-bound frataxin with ISCU and ferredoxin on the cysteine desulfurase complex leading to Fe-S cluster assembly.
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'J. Inorg. Biochem.'
_Citation.Journal_name_full 'Journal of inorganic biochemistry'
_Citation.Journal_volume 183
_Citation.Journal_issue .
_Citation.Journal_ASTM .
_Citation.Journal_ISSN 1873-3344
_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 107
_Citation.Page_last 116
_Citation.Year 2018
_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 Kai Cai K. . . . 27171 1
2 Ronnie Frederick R. O. . . 27171 1
3 Marco Tonelli M. . . . 27171 1
4 John Markley J. L. . . 27171 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 27171
_Assembly.ID 1
_Assembly.Name Frataxin
_Assembly.BMRB_code .
_Assembly.Number_of_components .
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds .
_Assembly.Ambiguous_conformational_states .
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange .
_Assembly.Paramagnetic no
_Assembly.Thiol_state .
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.PDB_chain_ID
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 'Frataxin Mature Version' 1 $Frataxin A . yes native no no . . . 27171 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_Frataxin
_Entity.Sf_category entity
_Entity.Sf_framecode Frataxin
_Entity.Entry_ID 27171
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name Frataxin
_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
;
SGTLGHPGSLDETTYERLAE
ETLDSLAEFFEDLADKPYTF
EDYDVSFGSGVLTVKLGGDL
GTYVINKQTPNKQIWLSSPS
SGPKRYDWTGKNWVFSHDGV
SLHELLAAELTKALKTKLDL
SWLAYSGKDA
;
_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 130
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_Entity.Src_method .
_Entity.Parent_entity_ID .
_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 . SER . 27171 1
2 . GLY . 27171 1
3 . THR . 27171 1
4 . LEU . 27171 1
5 . GLY . 27171 1
6 . HIS . 27171 1
7 . PRO . 27171 1
8 . GLY . 27171 1
9 . SER . 27171 1
10 . LEU . 27171 1
11 . ASP . 27171 1
12 . GLU . 27171 1
13 . THR . 27171 1
14 . THR . 27171 1
15 . TYR . 27171 1
16 . GLU . 27171 1
17 . ARG . 27171 1
18 . LEU . 27171 1
19 . ALA . 27171 1
20 . GLU . 27171 1
21 . GLU . 27171 1
22 . THR . 27171 1
23 . LEU . 27171 1
24 . ASP . 27171 1
25 . SER . 27171 1
26 . LEU . 27171 1
27 . ALA . 27171 1
28 . GLU . 27171 1
29 . PHE . 27171 1
30 . PHE . 27171 1
31 . GLU . 27171 1
32 . ASP . 27171 1
33 . LEU . 27171 1
34 . ALA . 27171 1
35 . ASP . 27171 1
36 . LYS . 27171 1
37 . PRO . 27171 1
38 . TYR . 27171 1
39 . THR . 27171 1
40 . PHE . 27171 1
41 . GLU . 27171 1
42 . ASP . 27171 1
43 . TYR . 27171 1
44 . ASP . 27171 1
45 . VAL . 27171 1
46 . SER . 27171 1
47 . PHE . 27171 1
48 . GLY . 27171 1
49 . SER . 27171 1
50 . GLY . 27171 1
51 . VAL . 27171 1
52 . LEU . 27171 1
53 . THR . 27171 1
54 . VAL . 27171 1
55 . LYS . 27171 1
56 . LEU . 27171 1
57 . GLY . 27171 1
58 . GLY . 27171 1
59 . ASP . 27171 1
60 . LEU . 27171 1
61 . GLY . 27171 1
62 . THR . 27171 1
63 . TYR . 27171 1
64 . VAL . 27171 1
65 . ILE . 27171 1
66 . ASN . 27171 1
67 . LYS . 27171 1
68 . GLN . 27171 1
69 . THR . 27171 1
70 . PRO . 27171 1
71 . ASN . 27171 1
72 . LYS . 27171 1
73 . GLN . 27171 1
74 . ILE . 27171 1
75 . TRP . 27171 1
76 . LEU . 27171 1
77 . SER . 27171 1
78 . SER . 27171 1
79 . PRO . 27171 1
80 . SER . 27171 1
81 . SER . 27171 1
82 . GLY . 27171 1
83 . PRO . 27171 1
84 . LYS . 27171 1
85 . ARG . 27171 1
86 . TYR . 27171 1
87 . ASP . 27171 1
88 . TRP . 27171 1
89 . THR . 27171 1
90 . GLY . 27171 1
91 . LYS . 27171 1
92 . ASN . 27171 1
93 . TRP . 27171 1
94 . VAL . 27171 1
95 . PHE . 27171 1
96 . SER . 27171 1
97 . HIS . 27171 1
98 . ASP . 27171 1
99 . GLY . 27171 1
100 . VAL . 27171 1
101 . SER . 27171 1
102 . LEU . 27171 1
103 . HIS . 27171 1
104 . GLU . 27171 1
105 . LEU . 27171 1
106 . LEU . 27171 1
107 . ALA . 27171 1
108 . ALA . 27171 1
109 . GLU . 27171 1
110 . LEU . 27171 1
111 . THR . 27171 1
112 . LYS . 27171 1
113 . ALA . 27171 1
114 . LEU . 27171 1
115 . LYS . 27171 1
116 . THR . 27171 1
117 . LYS . 27171 1
118 . LEU . 27171 1
119 . ASP . 27171 1
120 . LEU . 27171 1
121 . SER . 27171 1
122 . TRP . 27171 1
123 . LEU . 27171 1
124 . ALA . 27171 1
125 . TYR . 27171 1
126 . SER . 27171 1
127 . GLY . 27171 1
128 . LYS . 27171 1
129 . ASP . 27171 1
130 . ALA . 27171 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
. SER 1 1 27171 1
. GLY 2 2 27171 1
. THR 3 3 27171 1
. LEU 4 4 27171 1
. GLY 5 5 27171 1
. HIS 6 6 27171 1
. PRO 7 7 27171 1
. GLY 8 8 27171 1
. SER 9 9 27171 1
. LEU 10 10 27171 1
. ASP 11 11 27171 1
. GLU 12 12 27171 1
. THR 13 13 27171 1
. THR 14 14 27171 1
. TYR 15 15 27171 1
. GLU 16 16 27171 1
. ARG 17 17 27171 1
. LEU 18 18 27171 1
. ALA 19 19 27171 1
. GLU 20 20 27171 1
. GLU 21 21 27171 1
. THR 22 22 27171 1
. LEU 23 23 27171 1
. ASP 24 24 27171 1
. SER 25 25 27171 1
. LEU 26 26 27171 1
. ALA 27 27 27171 1
. GLU 28 28 27171 1
. PHE 29 29 27171 1
. PHE 30 30 27171 1
. GLU 31 31 27171 1
. ASP 32 32 27171 1
. LEU 33 33 27171 1
. ALA 34 34 27171 1
. ASP 35 35 27171 1
. LYS 36 36 27171 1
. PRO 37 37 27171 1
. TYR 38 38 27171 1
. THR 39 39 27171 1
. PHE 40 40 27171 1
. GLU 41 41 27171 1
. ASP 42 42 27171 1
. TYR 43 43 27171 1
. ASP 44 44 27171 1
. VAL 45 45 27171 1
. SER 46 46 27171 1
. PHE 47 47 27171 1
. GLY 48 48 27171 1
. SER 49 49 27171 1
. GLY 50 50 27171 1
. VAL 51 51 27171 1
. LEU 52 52 27171 1
. THR 53 53 27171 1
. VAL 54 54 27171 1
. LYS 55 55 27171 1
. LEU 56 56 27171 1
. GLY 57 57 27171 1
. GLY 58 58 27171 1
. ASP 59 59 27171 1
. LEU 60 60 27171 1
. GLY 61 61 27171 1
. THR 62 62 27171 1
. TYR 63 63 27171 1
. VAL 64 64 27171 1
. ILE 65 65 27171 1
. ASN 66 66 27171 1
. LYS 67 67 27171 1
. GLN 68 68 27171 1
. THR 69 69 27171 1
. PRO 70 70 27171 1
. ASN 71 71 27171 1
. LYS 72 72 27171 1
. GLN 73 73 27171 1
. ILE 74 74 27171 1
. TRP 75 75 27171 1
. LEU 76 76 27171 1
. SER 77 77 27171 1
. SER 78 78 27171 1
. PRO 79 79 27171 1
. SER 80 80 27171 1
. SER 81 81 27171 1
. GLY 82 82 27171 1
. PRO 83 83 27171 1
. LYS 84 84 27171 1
. ARG 85 85 27171 1
. TYR 86 86 27171 1
. ASP 87 87 27171 1
. TRP 88 88 27171 1
. THR 89 89 27171 1
. GLY 90 90 27171 1
. LYS 91 91 27171 1
. ASN 92 92 27171 1
. TRP 93 93 27171 1
. VAL 94 94 27171 1
. PHE 95 95 27171 1
. SER 96 96 27171 1
. HIS 97 97 27171 1
. ASP 98 98 27171 1
. GLY 99 99 27171 1
. VAL 100 100 27171 1
. SER 101 101 27171 1
. LEU 102 102 27171 1
. HIS 103 103 27171 1
. GLU 104 104 27171 1
. LEU 105 105 27171 1
. LEU 106 106 27171 1
. ALA 107 107 27171 1
. ALA 108 108 27171 1
. GLU 109 109 27171 1
. LEU 110 110 27171 1
. THR 111 111 27171 1
. LYS 112 112 27171 1
. ALA 113 113 27171 1
. LEU 114 114 27171 1
. LYS 115 115 27171 1
. THR 116 116 27171 1
. LYS 117 117 27171 1
. LEU 118 118 27171 1
. ASP 119 119 27171 1
. LEU 120 120 27171 1
. SER 121 121 27171 1
. TRP 122 122 27171 1
. LEU 123 123 27171 1
. ALA 124 124 27171 1
. TYR 125 125 27171 1
. SER 126 126 27171 1
. GLY 127 127 27171 1
. LYS 128 128 27171 1
. ASP 129 129 27171 1
. ALA 130 130 27171 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 27171
_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 $Frataxin . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27171 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 27171
_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 $Frataxin . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET-SUMO . . . 27171 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 27171
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '90% H2O/10% 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 Frataxin '[U-100% 15N]' . . 1 $Frataxin . . 0.3 . . mM . . . . 27171 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 27171
_Sample_condition_list.ID 1
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
'ionic strength' 0.15 . M 27171 1
pH 7.6 . pH 27171 1
pressure 1 . atm 27171 1
temperature 298 . K 27171 1
stop_
save_
############################
# Computer software used #
############################
save_TOPSPIN
_Software.Sf_category software
_Software.Sf_framecode TOPSPIN
_Software.Entry_ID 27171
_Software.ID 1
_Software.Type .
_Software.Name TOPSPIN
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' . . 27171 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
collection 27171 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 27171
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model Avance
_NMR_spectrometer.Serial_number .
_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 27171
_NMR_spectrometer.ID 2
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model Avance
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 750
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 27171
_NMR_spectrometer_list.ID 1
loop_
_NMR_spectrometer_view.ID
_NMR_spectrometer_view.Name
_NMR_spectrometer_view.Manufacturer
_NMR_spectrometer_view.Model
_NMR_spectrometer_view.Serial_number
_NMR_spectrometer_view.Field_strength
_NMR_spectrometer_view.Details
_NMR_spectrometer_view.Citation_ID
_NMR_spectrometer_view.Citation_label
_NMR_spectrometer_view.Entry_ID
_NMR_spectrometer_view.NMR_spectrometer_list_ID
1 spectrometer_1 Bruker Avance . 600 . . . 27171 1
2 spectrometer_2 Bruker Avance . 750 . . . 27171 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 27171
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27171 1
stop_
save_
#########################
# Spectral peak lists #
#########################
save_spectral_peak_list_1
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_list_1
_Spectral_peak_list.Entry_ID 27171
_Spectral_peak_list.ID 1
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 1
_Spectral_peak_list.Experiment_name '2D 1H-15N HSQC'
_Spectral_peak_list.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 2
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID .
_Spectral_peak_list.Assigned_chem_shift_list_label .
_Spectral_peak_list.Details .
_Spectral_peak_list.Text_data_format text
_Spectral_peak_list.Text_data
;
Assignment w1 w2 Data Height
91N-H 122.848 8.025 62509344
92N-H 120.134 7.009 64382048
93N-H 115.138 8.181 54338440
94N-H 121.300 8.300 63974356
95N-H 120.506 8.324 67083628
96N-H 118.788 8.232 69252448
97N-H 118.369 7.168 61736824
98N-H 119.383 7.985 52733700
99N-H 124.918 9.143 69410968
100N-H 118.770 8.043 66746856
101N-H 118.533 8.348 73631304
102N-H 116.671 8.202 61734132
103N-H 123.572 8.450 55558144
104N-H 121.115 8.905 76545464
105N-H 112.905 7.200 64574928
106N-H 119.794 7.509 68575824
107N-H 123.122 8.854 71328760
108N-H 118.155 7.692 82663864
109N-H 121.597 7.576 75267120
110N-H 117.493 8.729 62576424
111N-H 125.453 9.191 48473204
112N-H 120.816 7.698 81149584
113N-H 116.430 7.173 67459120
114N-H 121.186 7.188 73499488
115N-H 114.476 7.505 62083872
116N-H 119.165 6.959 55769252
118N-H 110.534 5.834 20262932
119N-H 113.087 6.816 50555132
120N-H 124.667 8.929 39919380
121N-H 121.165 9.240 51575788
122N-H 114.598 9.151 63828080
123N-H 123.140 7.282 73545336
124N-H 129.423 8.751 58480908
125N-H 125.025 8.176 65208552
126N-H 122.338 8.823 59525944
127N-H 127.319 8.979 36103000
128N-H 115.812 8.086 69492224
129N-H 120.191 7.904 75427680
130N-H 106.968 8.680 40251396
131N-H 119.517 7.634 67827864
132N-H 133.737 9.554 44939628
133N-H 125.060 9.185 57749784
134N-H 128.567 9.113 55849832
135N-H 130.918 8.852 49318720
136N-H 124.177 8.451 47823448
137N-H 103.544 7.511 54353368
138N-H 107.929 9.105 61052684
140N-H 120.770 8.308 55990576
141N-H 105.878 7.988 62822116
142N-H 115.100 7.903 52313376
143N-H 125.776 9.276 47534304
144N-H 119.685 7.864 52115312
145N-H 131.627 9.654 43703456
146N-H 122.249 9.553 55725456
147N-H 121.809 8.395 52363976
148N-H 130.102 7.723 45280320
149N-H 123.923 8.550 40319360
151N-H 111.286 6.968 36674808
152N-H 118.114 7.845 58805752
153N-H 112.238 7.048 41078076
154N-H 124.148 8.517 45811040
155N-H 131.548 9.449 40855108
156N-H 123.632 8.651 43210180
157N-H 121.583 9.203 50489460
158N-H 121.340 7.531 50739852
160N-H 113.379 7.783 52181616
161N-H 114.752 8.178 37815692
162N-H 113.444 7.882 53444328
164N-H 122.436 9.032 52277144
165N-H 120.044 6.293 29177198
166N-H 122.166 9.540 52832912
167N-H 122.019 8.812 38532704
168N-H 122.873 9.275 49838528
168NE-HE 128.660 10.118 64757444
169N-H 117.486 8.299 52604100
171N-H 115.531 6.670 20611934
172N-H 116.740 6.547 42043356
173N-H 120.008 8.891 39665652
173NE-HE 130.316 9.931 52210480
174N-H 122.612 9.495 54548936
175N-H 131.736 7.885 45195968
175NE-HE 127.505 10.405 53424372
176N-H 127.566 9.389 58647360
177N-H 117.229 5.874 17425152
178N-H 113.424 6.686 45381844
179N-H 110.472 8.611 53025532
180N-H 125.341 8.670 63525312
181N-H 128.365 9.200 60181652
182N-H 124.247 8.238 52527384
183N-H 115.775 7.550 63530268
184N-H 123.331 8.215 62489512
185N-H 124.765 8.449 78452040
186N-H 117.898 8.090 68022808
188N-H 122.368 7.905 67333104
189N-H 117.599 8.862 64971920
190N-H 120.913 9.219 53135312
191N-H 118.338 7.869 43097332
193N-H 120.718 8.211 78752176
194N-H 112.885 8.629 63388300
195N-H 116.166 7.410 68280128
196N-H 114.321 7.314 85329776
197N-H 124.373 7.901 74682528
198N-H 131.218 8.049 50178984
199N-H 119.868 8.258 56525516
200N-H 129.447 8.044 26538134
201N-H 115.101 8.285 76417128
202N-H 116.553 8.234 21291200
203N-H 122.496 6.957 57432436
204N-H 122.720 7.921 110413064
205N-H 114.034 8.384 57471596
206N-H 111.545 7.442 67125184
207N-H 112.662 8.875 41243988
208N-H 123.370 7.920 10034786
209N-H 123.524 8.521 60185244
210N-H 129.924 7.687 127776912
;
loop_
_Spectral_dim.ID
_Spectral_dim.Axis_code
_Spectral_dim.Spectrometer_frequency
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Under_sampling_type
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Value_first_point
_Spectral_dim.Absolute_peak_positions
_Spectral_dim.Acquisition
_Spectral_dim.Center_frequency_offset
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_reduced_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
2 . . H,N 15 HN . . 6 ppm . . . . . . 27171 1
stop_
save_
save_spectral_peak_list_2
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_list_2
_Spectral_peak_list.Entry_ID 27171
_Spectral_peak_list.ID 2
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 1
_Spectral_peak_list.Experiment_name '2D 1H-15N HSQC'
_Spectral_peak_list.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 2
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID .
_Spectral_peak_list.Assigned_chem_shift_list_label .
_Spectral_peak_list.Details .
_Spectral_peak_list.Text_data_format text
_Spectral_peak_list.Text_data
;
Assignment w1 w2
91N-H 122.817 8.029
92N-H 120.124 7.013
93N-H 115.183 8.191
94N-H 121.340 8.312
95N-H 120.670 8.319
96N-H 118.801 8.243
97N-H 118.316 7.176
98N-H 119.329 8.010
99N-H 124.939 9.166
100N-H 118.656 8.047
101N-H 118.615 8.369
102N-H 116.577 8.226
103N-H 123.494 8.445
104N-H 121.065 8.880
105N-H 112.760 7.230
106N-H 119.733 7.510
107N-H 123.104 8.859
108N-H 118.157 7.736
109N-H 121.382 7.568
110N-H 117.564 8.748
111N-H 125.405 9.232
112N-H 120.949 7.748
113N-H 116.781 7.211
114N-H 121.171 7.197
115N-H 114.374 7.465
119N-H 112.814 6.814
120N-H 124.591 8.932
121N-H 120.986 9.230
122N-H 114.537 9.163
123N-H 123.159 7.287
124N-H 129.455 8.775
125N-H 124.808 8.157
126N-H 122.417 8.840
127N-H 127.124 8.964
128N-H 115.889 8.097
129N-H 120.195 7.910
130N-H 106.981 8.689
131N-H 119.472 7.645
132N-H 133.755 9.549
133N-H 124.939 9.188
134N-H 128.481 9.110
135N-H 130.906 8.842
136N-H 124.151 8.460
137N-H 103.559 7.526
138N-H 107.926 9.100
140N-H 120.670 8.319
141N-H 105.886 7.997
142N-H 115.106 7.911
143N-H 125.727 9.277
144N-H 119.707 7.869
145N-H 131.590 9.664
146N-H 122.324 9.571
147N-H 121.786 8.397
148N-H 130.026 7.733
149N-H 124.036 8.540
151N-H 111.317 6.990
152N-H 118.235 7.866
153N-H 112.251 7.065
154N-H 124.036 8.540
155N-H 131.592 9.460
156N-H 123.684 8.675
157N-H 121.567 9.211
158N-H 121.358 7.539
160N-H 113.383 7.790
161N-H 114.660 8.183
162N-H 113.421 7.891
164N-H 122.427 9.031
165N-H 120.032 6.324
166N-H 122.324 9.571
167N-H 122.106 8.820
168N-H 122.838 9.291
168NE-HE 128.678 10.127
169N-H 117.463 8.301
173N-H 119.962 8.906
173NE-HE 130.283 9.933
174N-H 122.620 9.504
175N-H 131.744 7.891
175NE-HE 127.538 10.405
176N-H 127.550 9.390
177N-H 117.235 5.877
178N-H 113.461 6.698
179N-H 110.476 8.619
180N-H 125.355 8.680
181N-H 128.370 9.207
182N-H 124.251 8.242
183N-H 115.733 7.554
184N-H 123.324 8.226
185N-H 124.801 8.453
186N-H 117.871 8.087
188N-H 122.440 7.911
189N-H 117.589 8.856
190N-H 120.986 9.230
191N-H 118.235 7.866
193N-H 120.728 8.215
194N-H 112.904 8.637
195N-H 116.187 7.413
196N-H 114.317 7.319
197N-H 124.386 7.909
198N-H 131.169 8.056
199N-H 119.855 8.259
200N-H 129.435 8.034
201N-H 115.142 8.292
202N-H 116.577 8.226
203N-H 122.515 6.964
204N-H 122.661 7.947
205N-H 114.057 8.392
206N-H 111.582 7.459
207N-H 112.701 8.872
208N-H 123.360 7.939
209N-H 123.417 8.541
210N-H 129.924 7.687
;
loop_
_Spectral_dim.ID
_Spectral_dim.Axis_code
_Spectral_dim.Spectrometer_frequency
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Under_sampling_type
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Value_first_point
_Spectral_dim.Absolute_peak_positions
_Spectral_dim.Acquisition
_Spectral_dim.Center_frequency_offset
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_reduced_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
2 . . H,N 15 HN . . 6 ppm . . . . . . 27171 2
stop_
save_
save_spectral_peak_list_3
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_list_3
_Spectral_peak_list.Entry_ID 27171
_Spectral_peak_list.ID 3
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 1
_Spectral_peak_list.Experiment_name '2D 1H-15N HSQC'
_Spectral_peak_list.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 2
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID .
_Spectral_peak_list.Assigned_chem_shift_list_label .
_Spectral_peak_list.Details .
_Spectral_peak_list.Text_data_format text
_Spectral_peak_list.Text_data
;
Assignment w1 w2
204N-H 122.656 7.949
209N-H 123.387 8.538
210N-H 129.918 7.680
;
loop_
_Spectral_dim.ID
_Spectral_dim.Axis_code
_Spectral_dim.Spectrometer_frequency
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Under_sampling_type
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Value_first_point
_Spectral_dim.Absolute_peak_positions
_Spectral_dim.Acquisition
_Spectral_dim.Center_frequency_offset
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_reduced_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
2 . . H,N 15 HN . . 6 ppm . . . . . . 27171 3
stop_
save_
save_spectral_peak_list_4
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_list_4
_Spectral_peak_list.Entry_ID 27171
_Spectral_peak_list.ID 4
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 1
_Spectral_peak_list.Experiment_name '2D 1H-15N HSQC'
_Spectral_peak_list.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 2
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID .
_Spectral_peak_list.Assigned_chem_shift_list_label .
_Spectral_peak_list.Details .
_Spectral_peak_list.Text_data_format text
_Spectral_peak_list.Text_data
;
Assignment w1 w2
91N-H 122.849 8.026
92N-H 120.088 7.013
93N-H 115.129 8.189
94N-H 121.314 8.309
95N-H 120.574 8.330
96N-H 118.805 8.241
97N-H 118.367 7.178
98N-H 119.397 7.998
99N-H 124.962 9.157
100N-H 118.714 8.046
101N-H 118.558 8.350
102N-H 116.695 8.209
103N-H 123.543 8.453
104N-H 121.083 8.896
105N-H 112.855 7.212
106N-H 119.773 7.512
107N-H 123.099 8.860
108N-H 118.146 7.710
109N-H 121.533 7.575
110N-H 117.521 8.742
111N-H 125.351 9.205
112N-H 120.868 7.720
113N-H 116.578 7.191
114N-H 121.213 7.201
115N-H 114.432 7.492
116N-H 119.139 6.963
118N-H 110.462 5.839
119N-H 112.801 6.816
120N-H 124.561 8.930
122N-H 114.549 9.158
123N-H 123.140 7.290
124N-H 129.432 8.771
125N-H 124.973 8.175
126N-H 122.326 8.834
128N-H 115.852 8.092
129N-H 120.181 7.908
130N-H 106.956 8.681
131N-H 119.492 7.638
132N-H 133.795 9.562
133N-H 125.001 9.186
134N-H 128.507 9.118
135N-H 130.899 8.851
136N-H 124.162 8.459
137N-H 103.563 7.525
138N-H 107.897 9.108
140N-H 120.659 8.307
141N-H 105.888 7.996
142N-H 115.086 7.907
143N-H 125.811 9.275
144N-H 119.688 7.872
160N-H 113.389 7.788
161N-H 114.751 8.182
162N-H 113.433 7.889
166N-H 122.214 9.551
167N-H 122.163 8.819
168NE-HE 128.682 10.126
169N-H 117.443 8.302
171N-H 115.473 6.691
172N-H 116.775 6.557
173N-H 120.016 8.892
173NE-HE 130.263 9.930
174N-H 122.573 9.500
175N-H 131.763 7.892
175NE-HE 127.519 10.410
176N-H 127.567 9.389
177N-H 117.336 5.880
178N-H 113.384 6.698
179N-H 110.479 8.617
180N-H 125.386 8.686
181N-H 128.342 9.205
182N-H 124.179 8.241
183N-H 115.773 7.552
184N-H 123.324 8.222
185N-H 124.747 8.452
186N-H 117.895 8.092
188N-H 122.427 7.911
189N-H 117.561 8.860
190N-H 120.936 9.223
191N-H 118.226 7.865
193N-H 120.699 8.214
194N-H 112.856 8.632
195N-H 116.218 7.418
196N-H 114.305 7.317
197N-H 124.383 7.914
198N-H 131.134 8.053
199N-H 119.864 8.262
200N-H 129.450 8.055
201N-H 115.156 8.296
202N-H 116.695 8.209
203N-H 122.510 6.967
204N-H 122.671 7.944
205N-H 114.050 8.387
206N-H 111.536 7.450
207N-H 112.650 8.875
208N-H 123.423 7.913
209N-H 123.415 8.537
210N-H 129.924 7.687
;
loop_
_Spectral_dim.ID
_Spectral_dim.Axis_code
_Spectral_dim.Spectrometer_frequency
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Under_sampling_type
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Value_first_point
_Spectral_dim.Absolute_peak_positions
_Spectral_dim.Acquisition
_Spectral_dim.Center_frequency_offset
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_reduced_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
2 . . H,N 15 HN . . 6 ppm . . . . . . 27171 4
stop_
save_
save_spectral_peak_list_5
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_list_5
_Spectral_peak_list.Entry_ID 27171
_Spectral_peak_list.ID 5
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 1
_Spectral_peak_list.Experiment_name '2D 1H-15N HSQC'
_Spectral_peak_list.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 2
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID .
_Spectral_peak_list.Assigned_chem_shift_list_label .
_Spectral_peak_list.Details .
_Spectral_peak_list.Text_data_format text
_Spectral_peak_list.Text_data
;
Assignment w1 w2
91N-H 122.847 8.018
92N-H 120.122 7.008
93N-H 115.184 8.181
94N-H 121.321 8.301
95N-H 120.573 8.323
96N-H 118.801 8.232
97N-H 118.382 7.170
98N-H 119.398 7.988
99N-H 124.935 9.146
100N-H 118.755 8.036
101N-H 118.552 8.333
103N-H 123.541 8.452
104N-H 121.160 8.911
105N-H 112.961 7.213
106N-H 119.800 7.510
107N-H 123.143 8.866
108N-H 118.252 7.708
109N-H 121.697 7.581
110N-H 117.526 8.747
111N-H 125.447 9.212
114N-H 121.319 7.222
116N-H 119.195 6.953
119N-H 112.830 6.806
120N-H 124.617 8.925
122N-H 114.783 9.160
123N-H 123.161 7.284
124N-H 129.578 8.777
128N-H 115.865 8.095
129N-H 120.182 7.906
130N-H 106.977 8.687
131N-H 119.502 7.639
132N-H 133.756 9.562
133N-H 125.030 9.191
134N-H 128.549 9.116
135N-H 130.886 8.848
136N-H 124.165 8.452
137N-H 103.575 7.518
138N-H 107.918 9.104
140N-H 120.573 8.323
141N-H 105.907 7.994
142N-H 115.106 7.905
143N-H 125.764 9.274
144N-H 119.711 7.869
145N-H 131.593 9.657
146N-H 122.297 9.564
147N-H 121.795 8.396
148N-H 130.079 7.725
149N-H 123.908 8.549
151N-H 111.285 6.975
152N-H 118.237 7.863
153N-H 112.248 7.054
154N-H 124.132 8.521
155N-H 131.551 9.453
156N-H 123.663 8.659
157N-H 121.552 9.202
158N-H 121.333 7.533
160N-H 113.394 7.787
161N-H 114.714 8.180
162N-H 113.439 7.885
164N-H 122.426 9.029
165N-H 120.046 6.311
166N-H 122.139 9.538
167N-H 122.030 8.816
168N-H 122.882 9.281
168NE-HE 128.678 10.118
169N-H 117.456 8.296
171N-H 115.510 6.670
172N-H 116.752 6.548
173N-H 119.997 8.887
173NE-HE 130.293 9.927
174N-H 122.601 9.497
175N-H 131.727 7.888
175NE-HE 127.519 10.404
176N-H 127.556 9.388
177N-H 117.248 5.875
178N-H 113.455 6.689
179N-H 110.478 8.612
180N-H 125.363 8.673
181N-H 128.352 9.201
182N-H 124.238 8.240
183N-H 115.765 7.550
184N-H 123.336 8.217
185N-H 124.762 8.448
186N-H 117.893 8.091
188N-H 122.393 7.908
189N-H 117.579 8.861
190N-H 120.975 9.222
191N-H 118.237 7.863
193N-H 120.709 8.211
194N-H 112.876 8.631
195N-H 116.193 7.413
196N-H 114.316 7.314
197N-H 124.373 7.902
198N-H 131.169 8.047
199N-H 119.847 8.254
200N-H 129.462 8.052
201N-H 115.126 8.287
202N-H 116.692 8.205
203N-H 122.562 6.964
204N-H 122.699 7.920
205N-H 114.046 8.384
206N-H 111.550 7.447
207N-H 112.680 8.871
208N-H 123.381 7.914
209N-H 123.458 8.529
210N-H 130.013 7.684
;
loop_
_Spectral_dim.ID
_Spectral_dim.Axis_code
_Spectral_dim.Spectrometer_frequency
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Under_sampling_type
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Value_first_point
_Spectral_dim.Absolute_peak_positions
_Spectral_dim.Acquisition
_Spectral_dim.Center_frequency_offset
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_reduced_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
2 . . H,N 15 HN . . 6 ppm . . . . . . 27171 5
stop_
save_
save_spectral_peak_list_6
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_list_6
_Spectral_peak_list.Entry_ID 27171
_Spectral_peak_list.ID 6
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 1
_Spectral_peak_list.Experiment_name '2D 1H-15N HSQC'
_Spectral_peak_list.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 2
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID .
_Spectral_peak_list.Assigned_chem_shift_list_label .
_Spectral_peak_list.Details .
_Spectral_peak_list.Text_data_format text
_Spectral_peak_list.Text_data
;
Assignment w1 w2
91N-H 122.849 8.026
92N-H 120.125 7.010
93N-H 115.177 8.185
94N-H 121.323 8.305
95N-H 120.588 8.325
96N-H 118.799 8.238
97N-H 118.383 7.175
98N-H 119.403 7.992
99N-H 124.936 9.149
100N-H 118.760 8.047
101N-H 118.543 8.347
102N-H 116.685 8.207
103N-H 123.558 8.454
104N-H 121.110 8.902
105N-H 112.888 7.206
106N-H 119.802 7.511
107N-H 123.120 8.858
108N-H 118.162 7.699
109N-H 121.574 7.577
110N-H 117.497 8.738
111N-H 125.270 9.193
112N-H 120.857 7.707
113N-H 116.477 7.181
114N-H 121.258 7.197
115N-H 114.471 7.500
116N-H 119.141 6.959
118N-H 110.495 5.836
119N-H 112.849 6.813
120N-H 124.628 8.929
121N-H 120.966 9.224
122N-H 114.578 9.153
123N-H 123.156 7.288
124N-H 129.464 8.762
125N-H 125.011 8.178
126N-H 122.254 8.825
127N-H 127.298 8.977
128N-H 115.838 8.090
129N-H 120.187 7.908
130N-H 106.978 8.680
131N-H 119.503 7.636
132N-H 133.746 9.560
133N-H 125.270 9.193
134N-H 128.556 9.116
135N-H 130.890 8.850
136N-H 124.171 8.455
137N-H 103.574 7.520
138N-H 107.919 9.108
140N-H 120.588 8.325
141N-H 105.904 7.995
142N-H 115.111 7.907
143N-H 125.769 9.276
144N-H 119.703 7.870
145N-H 131.595 9.656
146N-H 122.274 9.562
147N-H 121.799 8.396
148N-H 130.089 7.727
149N-H 123.929 8.550
151N-H 111.285 6.975
152N-H 118.230 7.864
153N-H 112.248 7.055
154N-H 124.136 8.522
155N-H 131.551 9.453
156N-H 123.661 8.658
157N-H 121.563 9.205
158N-H 121.336 7.534
160N-H 113.400 7.789
161N-H 114.723 8.182
162N-H 113.439 7.886
164N-H 122.430 9.032
165N-H 120.046 6.309
166N-H 122.166 9.541
167N-H 122.254 8.825
168N-H 122.880 9.283
168NE-HE 128.677 10.122
169N-H 117.463 8.298
171N-H 115.519 6.674
172N-H 116.751 6.550
173N-H 120.002 8.890
173NE-HE 130.302 9.932
174N-H 122.609 9.500
175N-H 131.734 7.890
175NE-HE 127.517 10.406
176N-H 127.558 9.390
177N-H 117.236 5.876
178N-H 113.431 6.690
179N-H 110.480 8.615
180N-H 125.360 8.676
181N-H 128.360 9.203
182N-H 124.243 8.241
183N-H 115.766 7.552
184N-H 123.339 8.220
185N-H 124.765 8.450
186N-H 117.894 8.092
188N-H 122.379 7.909
189N-H 117.586 8.863
190N-H 120.966 9.224
191N-H 118.230 7.864
193N-H 120.712 8.214
194N-H 112.877 8.632
195N-H 116.197 7.415
196N-H 114.321 7.316
197N-H 124.375 7.904
198N-H 131.178 8.050
199N-H 119.851 8.257
200N-H 129.466 8.052
201N-H 115.121 8.289
202N-H 116.685 8.207
203N-H 122.518 6.962
204N-H 122.672 7.937
205N-H 114.043 8.386
206N-H 111.548 7.448
207N-H 112.677 8.874
208N-H 123.388 7.919
209N-H 123.465 8.530
210N-H 129.930 7.685
;
loop_
_Spectral_dim.ID
_Spectral_dim.Axis_code
_Spectral_dim.Spectrometer_frequency
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Under_sampling_type
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Value_first_point
_Spectral_dim.Absolute_peak_positions
_Spectral_dim.Acquisition
_Spectral_dim.Center_frequency_offset
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_reduced_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
2 . . H,N 15 HN . . 6 ppm . . . . . . 27171 6
stop_
save_
save_spectral_peak_list_7
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_list_7
_Spectral_peak_list.Entry_ID 27171
_Spectral_peak_list.ID 7
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 1
_Spectral_peak_list.Experiment_name '2D 1H-15N HSQC'
_Spectral_peak_list.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 2
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID .
_Spectral_peak_list.Assigned_chem_shift_list_label .
_Spectral_peak_list.Details .
_Spectral_peak_list.Text_data_format text
_Spectral_peak_list.Text_data
;
Assignment w1 w2
91N-H 122.849 8.026
92N-H 120.136 7.009
93N-H 115.138 8.181
94N-H 121.291 8.299
95N-H 120.519 8.319
96N-H 118.785 8.231
97N-H 118.369 7.167
98N-H 119.378 7.984
99N-H 124.907 9.142
100N-H 118.770 8.042
101N-H 118.529 8.349
102N-H 116.669 8.201
103N-H 123.576 8.450
104N-H 121.108 8.909
105N-H 112.910 7.199
106N-H 119.797 7.509
107N-H 123.121 8.854
108N-H 118.151 7.691
109N-H 121.600 7.576
110N-H 117.491 8.728
111N-H 125.248 9.188
112N-H 120.811 7.696
113N-H 116.418 7.172
114N-H 121.173 7.187
115N-H 114.478 7.507
116N-H 119.171 6.959
118N-H 110.542 5.835
119N-H 113.134 6.817
120N-H 124.676 8.929
121N-H 121.204 9.246
122N-H 114.604 9.152
123N-H 123.137 7.281
124N-H 129.414 8.749
125N-H 125.025 8.176
126N-H 122.397 8.825
127N-H 127.324 8.980
128N-H 115.808 8.085
129N-H 120.196 7.904
130N-H 106.959 8.679
131N-H 119.519 7.634
132N-H 133.739 9.555
133N-H 124.993 9.189
134N-H 128.574 9.113
135N-H 130.925 8.853
136N-H 124.186 8.452
137N-H 103.537 7.510
138N-H 107.927 9.105
140N-H 120.738 8.310
141N-H 105.875 7.987
142N-H 115.094 7.903
143N-H 125.782 9.277
144N-H 119.689 7.864
145N-H 131.633 9.656
146N-H 122.311 9.564
147N-H 121.808 8.394
148N-H 130.091 7.723
149N-H 123.936 8.551
151N-H 111.278 6.969
152N-H 118.218 7.860
153N-H 112.241 7.048
154N-H 124.157 8.517
155N-H 131.548 9.448
156N-H 123.622 8.650
157N-H 121.588 9.204
158N-H 121.332 7.530
160N-H 113.379 7.783
161N-H 114.763 8.183
162N-H 113.448 7.882
164N-H 122.438 9.033
165N-H 120.047 6.290
166N-H 122.194 9.533
167N-H 122.116 8.815
168N-H 122.866 9.272
168NE-HE 128.658 10.117
169N-H 117.500 8.301
171N-H 115.539 6.672
172N-H 116.737 6.546
173N-H 120.015 8.891
173NE-HE 130.324 9.931
174N-H 122.612 9.495
175N-H 131.734 7.885
175NE-HE 127.500 10.404
176N-H 127.565 9.389
177N-H 117.217 5.875
178N-H 113.426 6.687
179N-H 110.471 8.610
180N-H 125.336 8.669
181N-H 128.368 9.201
182N-H 124.256 8.237
183N-H 115.772 7.550
184N-H 123.333 8.215
185N-H 124.767 8.448
186N-H 117.904 8.089
188N-H 122.363 7.904
189N-H 117.605 8.862
190N-H 120.986 9.226
191N-H 118.218 7.860
193N-H 120.723 8.211
194N-H 112.889 8.629
195N-H 116.160 7.410
196N-H 114.326 7.314
197N-H 124.372 7.900
198N-H 131.225 8.049
199N-H 119.872 8.259
200N-H 129.435 8.043
201N-H 115.098 8.285
202N-H 116.534 8.235
203N-H 122.493 6.957
204N-H 122.718 7.920
205N-H 114.035 8.384
206N-H 111.545 7.441
207N-H 112.662 8.876
208N-H 123.368 7.920
209N-H 123.532 8.520
210N-H 129.924 7.687
;
loop_
_Spectral_dim.ID
_Spectral_dim.Axis_code
_Spectral_dim.Spectrometer_frequency
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Under_sampling_type
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Value_first_point
_Spectral_dim.Absolute_peak_positions
_Spectral_dim.Acquisition
_Spectral_dim.Center_frequency_offset
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_reduced_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
2 . . H,N 15 HN . . 6 ppm . . . . . . 27171 7
stop_
save_
save_spectral_peak_list_8
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_list_8
_Spectral_peak_list.Entry_ID 27171
_Spectral_peak_list.ID 8
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 1
_Spectral_peak_list.Experiment_name '2D 1H-15N HSQC'
_Spectral_peak_list.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 2
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID .
_Spectral_peak_list.Assigned_chem_shift_list_label .
_Spectral_peak_list.Details .
_Spectral_peak_list.Text_data_format text
_Spectral_peak_list.Text_data
;
Assignment w1 w2
91N-H 122.827 8.024
92N-H 120.094 7.012
93N-H 115.164 8.187
94N-H 121.303 8.308
95N-H 120.531 8.332
96N-H 118.775 8.240
97N-H 118.357 7.178
98N-H 119.388 7.996
99N-H 124.917 9.153
100N-H 118.729 8.048
101N-H 118.528 8.346
102N-H 116.665 8.211
103N-H 123.523 8.456
104N-H 121.167 8.904
105N-H 112.865 7.213
106N-H 119.776 7.514
107N-H 123.088 8.864
108N-H 118.153 7.706
109N-H 121.574 7.580
110N-H 117.477 8.745
111N-H 125.311 9.201
112N-H 120.868 7.723
113N-H 116.606 7.197
114N-H 121.266 7.207
115N-H 114.582 7.511
116N-H 119.126 6.960
119N-H 112.749 6.813
120N-H 124.587 8.930
122N-H 114.591 9.158
123N-H 123.132 7.291
124N-H 129.470 8.771
128N-H 115.825 8.095
129N-H 120.154 7.910
130N-H 106.955 8.685
131N-H 119.472 7.639
132N-H 133.725 9.563
133N-H 125.063 9.192
134N-H 128.527 9.119
135N-H 130.854 8.851
136N-H 124.141 8.457
137N-H 103.558 7.524
138N-H 107.889 9.110
140N-H 120.675 8.318
141N-H 105.889 7.998
142N-H 115.083 7.909
143N-H 125.741 9.277
144N-H 119.684 7.873
145N-H 131.560 9.659
146N-H 122.267 9.567
147N-H 121.772 8.398
148N-H 130.057 7.729
149N-H 123.904 8.552
151N-H 111.262 6.977
152N-H 118.070 7.856
153N-H 112.218 7.057
154N-H 124.103 8.525
155N-H 131.524 9.456
156N-H 123.640 8.662
157N-H 121.530 9.207
158N-H 121.310 7.538
160N-H 113.372 7.791
161N-H 114.695 8.184
162N-H 113.414 7.888
164N-H 122.401 9.033
165N-H 120.020 6.315
166N-H 122.122 9.542
167N-H 122.010 8.820
168N-H 122.861 9.289
168NE-HE 128.658 10.125
169N-H 117.419 8.299
171N-H 115.489 6.677
172N-H 116.729 6.553
173N-H 119.984 8.890
173NE-HE 130.268 9.933
174N-H 122.583 9.503
175N-H 131.706 7.893
175NE-HE 127.498 10.408
176N-H 127.524 9.392
177N-H 117.227 5.876
178N-H 113.409 6.692
179N-H 110.461 8.618
180N-H 125.340 8.680
181N-H 128.330 9.205
182N-H 124.213 8.244
183N-H 115.737 7.555
184N-H 123.314 8.222
185N-H 124.736 8.453
186N-H 117.863 8.095
188N-H 122.356 7.912
189N-H 117.548 8.865
190N-H 120.931 9.225
191N-H 118.228 7.868
193N-H 120.681 8.216
194N-H 112.851 8.635
195N-H 116.178 7.418
196N-H 114.293 7.318
197N-H 124.351 7.908
198N-H 131.140 8.051
199N-H 119.822 8.258
200N-H 129.441 8.057
201N-H 115.102 8.293
202N-H 116.665 8.211
203N-H 122.509 6.966
204N-H 122.661 7.921
205N-H 114.021 8.388
206N-H 111.521 7.451
207N-H 112.653 8.875
208N-H 123.342 7.925
209N-H 123.423 8.535
210N-H 129.924 7.687
;
loop_
_Spectral_dim.ID
_Spectral_dim.Axis_code
_Spectral_dim.Spectrometer_frequency
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Under_sampling_type
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Value_first_point
_Spectral_dim.Absolute_peak_positions
_Spectral_dim.Acquisition
_Spectral_dim.Center_frequency_offset
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_reduced_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
2 . . H,N 15 HN . . 6 ppm . . . . . . 27171 8
stop_
save_
save_spectral_peak_list_9
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_list_9
_Spectral_peak_list.Entry_ID 27171
_Spectral_peak_list.ID 9
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 1
_Spectral_peak_list.Experiment_name '2D 1H-15N HSQC'
_Spectral_peak_list.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 2
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID .
_Spectral_peak_list.Assigned_chem_shift_list_label .
_Spectral_peak_list.Details .
_Spectral_peak_list.Text_data_format text
_Spectral_peak_list.Text_data
;
Assignment w1 w2 lw1 (hz) lw2 (hz)
91N-H 122.816 8.024
92N-H 120.093 7.012
93N-H 115.173 8.190
94N-H 121.320 8.310
95N-H 120.668 8.318
96N-H 118.769 8.241
97N-H 118.350 7.179
98N-H 119.379 7.997
99N-H 124.933 9.157
100N-H 118.708 8.047
101N-H 118.544 8.351
102N-H 116.665 8.211
103N-H 123.499 8.454
104N-H 121.151 8.898
105N-H 112.835 7.216
106N-H 119.763 7.513
107N-H 123.072 8.863
108N-H 118.148 7.714
109N-H 121.517 7.577
110N-H 117.501 8.746
111N-H 125.357 9.210
112N-H 120.888 7.735
113N-H 116.688 7.201
114N-H 121.246 7.207
115N-H 114.535 7.503
116N-H 119.131 6.965
119N-H 112.734 6.814
120N-H 124.579 8.931
122N-H 114.575 9.159
123N-H 123.134 7.292
124N-H 129.476 8.774
128N-H 115.831 8.096
129N-H 120.159 7.910
130N-H 106.963 8.687
131N-H 119.462 7.641
132N-H 133.727 9.565
133N-H 125.001 9.190
134N-H 128.514 9.118
135N-H 130.858 8.850
136N-H 124.144 8.458
137N-H 103.556 7.524
138N-H 107.882 9.109
140N-H 120.668 8.318
141N-H 105.897 7.999
142N-H 115.090 7.909
143N-H 125.709 9.275
144N-H 119.672 7.872
149N-H 124.083 8.529
155N-H 131.525 9.456
157N-H 121.526 9.206
158N-H 121.332 7.540
160N-H 113.375 7.793
161N-H 114.682 8.184
162N-H 113.416 7.890
164N-H 122.406 9.032
165N-H 120.003 6.317
166N-H 122.137 9.549
167N-H 122.010 8.821
168N-H 122.854 9.289
168NE-HE 128.658 10.125
169N-H 117.421 8.299
171N-H 115.498 6.667
172N-H 116.753 6.556
173N-H 119.983 8.890
173NE-HE 130.270 9.934
174N-H 122.565 9.502
175N-H 131.693 7.891
175NE-HE 127.502 10.407
176N-H 127.533 9.393
177N-H 117.208 5.875
178N-H 113.400 6.692
179N-H 110.453 8.618
180N-H 125.348 8.682
181N-H 128.317 9.206
182N-H 124.205 8.245
183N-H 115.729 7.557
184N-H 123.303 8.221
185N-H 124.746 8.452
186N-H 117.854 8.097
188N-H 122.374 7.912
189N-H 117.556 8.865
190N-H 120.933 9.225
191N-H 118.204 7.863
193N-H 120.680 8.215
194N-H 112.843 8.636
195N-H 116.178 7.418
196N-H 114.294 7.319
197N-H 124.356 7.909
198N-H 131.138 8.052
199N-H 119.829 8.259
200N-H 129.423 8.054
201N-H 115.112 8.292
202N-H 116.665 8.211
203N-H 122.513 6.966
204N-H 122.626 7.948
205N-H 114.017 8.389
206N-H 111.512 7.453
207N-H 112.662 8.874
208N-H 123.292 7.933
209N-H 123.419 8.536
210N-H 129.924 7.687
;
loop_
_Spectral_dim.ID
_Spectral_dim.Axis_code
_Spectral_dim.Spectrometer_frequency
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Under_sampling_type
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Value_first_point
_Spectral_dim.Absolute_peak_positions
_Spectral_dim.Acquisition
_Spectral_dim.Center_frequency_offset
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_reduced_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
2 . . H,N 15 HN . . 6 ppm . . . . . . 27171 9
stop_
save_
save_spectral_peak_list_10
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_list_10
_Spectral_peak_list.Entry_ID 27171
_Spectral_peak_list.ID 10
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 1
_Spectral_peak_list.Experiment_name '2D 1H-15N HSQC'
_Spectral_peak_list.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 2
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID .
_Spectral_peak_list.Assigned_chem_shift_list_label .
_Spectral_peak_list.Details .
_Spectral_peak_list.Text_data_format text
_Spectral_peak_list.Text_data
;
Assignment w1 w2
91N-H 122.842 8.024
92N-H 120.125 7.011
93N-H 115.191 8.189
94N-H 121.344 8.307
95N-H 120.577 8.331
96N-H 118.807 8.241
97N-H 118.375 7.180
98N-H 119.417 7.997
99N-H 124.965 9.155
100N-H 118.749 8.050
101N-H 118.572 8.349
102N-H 116.702 8.212
103N-H 123.536 8.453
104N-H 121.116 8.896
105N-H 112.855 7.213
106N-H 119.787 7.511
107N-H 123.120 8.862
108N-H 118.157 7.710
109N-H 121.543 7.576
110N-H 117.521 8.744
111N-H 125.315 9.202
112N-H 120.902 7.721
113N-H 116.587 7.190
114N-H 121.269 7.201
115N-H 114.472 7.493
116N-H 119.164 6.963
119N-H 112.755 6.813
120N-H 124.612 8.933
121N-H 120.973 9.225
122N-H 114.564 9.155
123N-H 123.169 7.291
124N-H 129.467 8.771
125N-H 124.970 8.175
126N-H 122.338 8.835
127N-H 127.225 8.980
128N-H 115.862 8.095
129N-H 120.181 7.910
130N-H 106.987 8.681
131N-H 119.487 7.637
132N-H 133.751 9.560
133N-H 125.315 9.202
134N-H 128.541 9.117
135N-H 130.874 8.850
136N-H 124.183 8.456
137N-H 103.610 7.524
138N-H 107.917 9.108
140N-H 120.699 8.317
141N-H 105.941 7.999
142N-H 115.104 7.910
143N-H 125.736 9.273
144N-H 119.708 7.873
145N-H 131.576 9.657
151N-H 111.310 6.979
153N-H 112.260 7.057
157N-H 121.566 9.206
160N-H 113.402 7.790
161N-H 114.719 8.182
162N-H 113.441 7.889
164N-H 122.431 9.032
165N-H 120.035 6.319
166N-H 122.298 9.566
167N-H 122.338 8.835
168N-H 122.903 9.288
168NE-HE 128.689 10.125
169N-H 117.442 8.299
171N-H 115.541 6.668
172N-H 116.747 6.554
173N-H 120.007 8.888
173NE-HE 130.296 9.932
174N-H 122.617 9.503
175N-H 131.732 7.892
175NE-HE 127.528 10.406
176N-H 127.577 9.390
177N-H 117.232 5.876
178N-H 113.443 6.691
179N-H 110.482 8.617
180N-H 125.377 8.682
181N-H 128.357 9.205
182N-H 124.222 8.244
183N-H 115.767 7.553
184N-H 123.339 8.222
185N-H 124.772 8.452
186N-H 117.896 8.095
188N-H 122.402 7.912
189N-H 117.589 8.864
190N-H 120.973 9.225
191N-H 118.237 7.864
193N-H 120.721 8.215
194N-H 112.882 8.635
195N-H 116.215 7.416
196N-H 114.322 7.318
197N-H 124.381 7.908
198N-H 131.167 8.050
199N-H 119.849 8.259
200N-H 129.460 8.046
201N-H 115.137 8.291
202N-H 116.702 8.212
203N-H 122.532 6.965
204N-H 122.659 7.947
205N-H 114.068 8.387
206N-H 111.561 7.452
207N-H 112.685 8.873
208N-H 123.323 7.933
209N-H 123.435 8.536
210N-H 129.940 7.686
;
loop_
_Spectral_dim.ID
_Spectral_dim.Axis_code
_Spectral_dim.Spectrometer_frequency
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Under_sampling_type
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Value_first_point
_Spectral_dim.Absolute_peak_positions
_Spectral_dim.Acquisition
_Spectral_dim.Center_frequency_offset
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_reduced_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
2 . . H,N 15 HN . . 6 ppm . . . . . . 27171 10
stop_
save_
save_spectral_peak_list_11
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_list_11
_Spectral_peak_list.Entry_ID 27171
_Spectral_peak_list.ID 11
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 1
_Spectral_peak_list.Experiment_name '2D 1H-15N HSQC'
_Spectral_peak_list.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 2
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID .
_Spectral_peak_list.Assigned_chem_shift_list_label .
_Spectral_peak_list.Details .
_Spectral_peak_list.Text_data_format text
_Spectral_peak_list.Text_data
;
Assignment w1 w2 Data Height
91N-H 122.822 8.020 1802710
92N-H 120.098 7.004 2130415
94N-H 121.340 8.300 1930745
95N-H 120.651 8.309 1877001
97N-H 118.392 7.174 1938097
99N-H 124.938 9.149 1865299
100N-H 118.741 8.043 1552255
101N-H 118.588 8.342 1668491
103N-H 123.539 8.446 1487391
104N-H 121.117 8.897 1728521
105N-H 112.889 7.204 1855474
107N-H 123.103 8.856 1787116
109N-H 121.546 7.573 2086484
112N-H 120.874 7.707 2246146
113N-H 116.502 7.181 1687129
122N-H 114.566 9.150 1802174
123N-H 123.168 7.284 2032584
125N-H 124.984 8.173 1856778
128N-H 115.859 8.087 1570370
131N-H 119.513 7.632 1934375
132N-H 133.736 9.556 1290787
133N-H 125.293 9.190 1862501
137N-H 103.601 7.518 1522917
140N-H 120.651 8.309 1877001
141N-H 105.890 7.992 1557854
160N-H 113.422 7.790 1661447
162N-H 113.463 7.882 1649336
164N-H 122.440 9.028 1701516
166N-H 122.284 9.559 1597416
167N-H 122.193 8.818 2009586
168NE-HE 128.667 10.120 1649230
173NE-HE 130.309 9.927 1277225
174N-H 122.614 9.496 1370356
175N-H 131.754 7.888 1385495
175NE-HE 127.530 10.399 1371238
180N-H 125.353 8.675 1823056
183N-H 115.787 7.547 1592153
185N-H 124.762 8.448 1461757
186N-H 117.874 8.090 1802395
188N-H 122.523 7.909 2268512
189N-H 117.610 8.858 1718695
190N-H 120.980 9.221 1640586
191N-H 118.190 7.855 1601063
193N-H 120.717 8.208 2029073
194N-H 112.840 8.629 1728357
195N-H 116.196 7.412 1564469
196N-H 114.313 7.313 1918220
197N-H 124.386 7.903 2348979
199N-H 119.870 8.245 1475638
201N-H 115.086 8.286 1775959
203N-H 122.527 6.956 1736424
204N-H 122.523 7.909 2268512
206N-H 111.547 7.445 1926938
209N-H 123.414 8.528 1812207
210N-H 129.928 7.681 4285762
;
loop_
_Spectral_dim.ID
_Spectral_dim.Axis_code
_Spectral_dim.Spectrometer_frequency
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Under_sampling_type
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Value_first_point
_Spectral_dim.Absolute_peak_positions
_Spectral_dim.Acquisition
_Spectral_dim.Center_frequency_offset
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_reduced_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
2 . . H,N 15 HN . . 6 ppm . . . . . . 27171 11
stop_
save_
save_spectral_peak_list_12
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_list_12
_Spectral_peak_list.Entry_ID 27171
_Spectral_peak_list.ID 12
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 1
_Spectral_peak_list.Experiment_name '2D 1H-15N HSQC'
_Spectral_peak_list.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 2
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID .
_Spectral_peak_list.Assigned_chem_shift_list_label .
_Spectral_peak_list.Details .
_Spectral_peak_list.Text_data_format text
_Spectral_peak_list.Text_data
;
Assignment w1 w2
91N-H 122.778 8.019
92N-H 120.121 7.021
93N-H 115.162 8.191
94N-H 121.271 8.309
95N-H 120.643 8.315
96N-H 118.890 8.246
97N-H 118.388 7.179
98N-H 119.388 8.017
99N-H 124.974 9.180
100N-H 118.736 8.040
101N-H 118.565 8.351
102N-H 116.665 8.221
103N-H 123.523 8.455
104N-H 121.044 8.890
105N-H 112.822 7.219
106N-H 119.791 7.515
107N-H 123.076 8.863
108N-H 118.072 7.706
109N-H 121.526 7.573
110N-H 117.549 8.741
111N-H 125.152 9.213
112N-H 120.808 7.725
113N-H 116.627 7.184
115N-H 114.371 7.480
119N-H 112.976 6.824
120N-H 124.632 8.938
122N-H 114.502 9.146
123N-H 123.207 7.292
124N-H 129.417 8.777
125N-H 124.936 8.169
126N-H 122.278 8.830
128N-H 115.857 8.086
129N-H 120.207 7.910
130N-H 107.038 8.682
131N-H 119.462 7.637
132N-H 133.749 9.561
133N-H 125.152 9.213
134N-H 128.414 9.107
135N-H 130.878 8.846
136N-H 124.177 8.472
137N-H 103.534 7.511
138N-H 107.900 9.101
140N-H 120.643 8.315
141N-H 105.899 7.993
142N-H 115.153 7.930
143N-H 125.609 9.286
154N-H 124.109 8.531
161N-H 115.162 8.191
162N-H 113.337 7.891
166N-H 122.298 9.557
167N-H 122.278 8.830
168N-H 122.886 9.298
168NE-HE 128.668 10.122
169N-H 117.494 8.300
171N-H 115.568 6.679
172N-H 116.790 6.551
173N-H 120.018 8.894
173NE-HE 130.260 9.927
174N-H 122.654 9.506
175N-H 131.733 7.882
175NE-HE 127.505 10.389
176N-H 127.498 9.385
177N-H 117.116 5.883
178N-H 113.404 6.683
179N-H 110.461 8.618
180N-H 125.438 8.674
181N-H 128.303 9.199
182N-H 124.292 8.251
183N-H 115.745 7.554
184N-H 123.336 8.221
185N-H 124.797 8.454
186N-H 117.858 8.099
188N-H 122.433 7.910
189N-H 117.608 8.864
190N-H 121.062 9.234
191N-H 118.226 7.871
193N-H 120.702 8.216
194N-H 112.875 8.632
195N-H 116.204 7.418
196N-H 114.329 7.316
197N-H 124.382 7.909
198N-H 131.221 8.052
199N-H 119.843 8.262
200N-H 129.364 8.057
201N-H 115.134 8.292
202N-H 116.665 8.221
203N-H 122.513 6.970
204N-H 122.670 7.941
205N-H 114.030 8.388
206N-H 111.529 7.449
207N-H 112.667 8.872
208N-H 123.371 7.909
209N-H 123.440 8.534
210N-H 129.926 7.686
;
loop_
_Spectral_dim.ID
_Spectral_dim.Axis_code
_Spectral_dim.Spectrometer_frequency
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Under_sampling_type
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Value_first_point
_Spectral_dim.Absolute_peak_positions
_Spectral_dim.Acquisition
_Spectral_dim.Center_frequency_offset
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_reduced_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
2 . . H,N 15 HN . . 6 ppm . . . . . . 27171 12
stop_
save_
save_spectral_peak_list_13
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_list_13
_Spectral_peak_list.Entry_ID 27171
_Spectral_peak_list.ID 13
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 1
_Spectral_peak_list.Experiment_name '2D 1H-15N HSQC'
_Spectral_peak_list.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 2
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID .
_Spectral_peak_list.Assigned_chem_shift_list_label .
_Spectral_peak_list.Details .
_Spectral_peak_list.Text_data_format text
_Spectral_peak_list.Text_data
;
Assignment w1 w2
91N-H 122.842 8.024
92N-H 120.125 7.009
93N-H 115.193 8.184
94N-H 121.313 8.303
95N-H 120.583 8.324
96N-H 118.811 8.237
97N-H 118.387 7.174
98N-H 119.414 7.990
99N-H 124.943 9.150
100N-H 118.753 8.044
101N-H 118.538 8.343
102N-H 116.679 8.206
103N-H 123.552 8.453
104N-H 121.102 8.899
105N-H 112.883 7.206
106N-H 119.804 7.509
107N-H 123.112 8.857
108N-H 118.152 7.699
109N-H 121.567 7.574
110N-H 117.509 8.737
111N-H 125.257 9.192
112N-H 120.855 7.708
113N-H 116.508 7.181
114N-H 121.248 7.195
115N-H 114.463 7.495
116N-H 119.156 6.957
118N-H 110.495 5.834
119N-H 112.832 6.812
120N-H 124.626 8.928
121N-H 120.978 9.223
122N-H 114.560 9.151
123N-H 123.165 7.286
124N-H 129.461 8.763
125N-H 124.998 8.175
126N-H 122.260 8.824
127N-H 127.282 8.974
128N-H 115.842 8.088
129N-H 120.192 7.905
130N-H 106.974 8.678
131N-H 119.490 7.633
132N-H 133.747 9.557
133N-H 125.257 9.192
134N-H 128.540 9.113
135N-H 130.897 8.848
136N-H 124.173 8.454
137N-H 103.578 7.518
138N-H 107.918 9.106
140N-H 120.583 8.324
141N-H 105.906 7.994
142N-H 115.117 7.905
143N-H 125.764 9.274
144N-H 119.697 7.869
145N-H 131.595 9.654
146N-H 122.289 9.559
147N-H 121.791 8.394
148N-H 130.065 7.724
149N-H 123.980 8.548
151N-H 111.294 6.973
152N-H 118.232 7.862
153N-H 112.247 7.055
154N-H 124.130 8.521
155N-H 131.557 9.451
156N-H 123.653 8.657
157N-H 121.551 9.204
158N-H 121.352 7.532
160N-H 113.408 7.788
161N-H 114.709 8.180
162N-H 113.435 7.884
164N-H 122.436 9.029
165N-H 120.015 6.310
166N-H 122.171 9.542
167N-H 122.260 8.824
168N-H 122.891 9.282
168NE-HE 128.684 10.120
169N-H 117.472 8.298
171N-H 115.515 6.669
172N-H 116.731 6.549
173N-H 119.998 8.888
173NE-HE 130.296 9.929
174N-H 122.611 9.498
175N-H 131.742 7.887
175NE-HE 127.527 10.405
176N-H 127.572 9.389
177N-H 117.206 5.873
178N-H 113.429 6.689
179N-H 110.478 8.613
180N-H 125.365 8.676
181N-H 128.346 9.201
182N-H 124.245 8.240
183N-H 115.759 7.550
184N-H 123.333 8.218
185N-H 124.759 8.449
186N-H 117.891 8.090
188N-H 122.388 7.907
189N-H 117.587 8.861
190N-H 120.978 9.223
191N-H 118.232 7.862
193N-H 120.709 8.212
194N-H 112.873 8.631
195N-H 116.206 7.414
196N-H 114.313 7.314
197N-H 124.374 7.903
198N-H 131.171 8.049
199N-H 119.849 8.255
200N-H 129.467 8.053
201N-H 115.122 8.288
202N-H 116.679 8.206
203N-H 122.526 6.961
204N-H 122.663 7.937
205N-H 114.041 8.385
206N-H 111.543 7.447
207N-H 112.674 8.872
208N-H 123.318 7.939
209N-H 123.441 8.530
210N-H 129.929 7.683
;
loop_
_Spectral_dim.ID
_Spectral_dim.Axis_code
_Spectral_dim.Spectrometer_frequency
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Under_sampling_type
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Value_first_point
_Spectral_dim.Absolute_peak_positions
_Spectral_dim.Acquisition
_Spectral_dim.Center_frequency_offset
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_reduced_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
2 . . H,N 15 HN . . 6 ppm . . . . . . 27171 13
stop_
save_