data_15629
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Conformation A configuration delta 7 and 8 and Conformation B Configuration lambda 4 of the Metal-Bound Pyoverdine PvdI, a siderophore of Pseudomonas aeruginosa
;
_BMRB_accession_number 15629
_BMRB_flat_file_name bmr15629.str
_Entry_type original
_Submission_date 2008-01-21
_Accession_date 2008-01-21
_Entry_origination author
_NMR_STAR_version 2.1.1
_Experimental_method NMR
_Details
;
The studied system is pyoverdine Pvd1-Ga(III) complex (studied at 253K).
This system is obviously showing two different sets of chemical shifts.
The result is the achievement of two distinct conformers: Pvd1_A and Pvd1_B,
which have distinct chemical shifts sets and distinct restraints. The metal ion
coordination site of each of these conformers can have 16 distinct geometric
configurations: eight delta (D) configurations (noticed from 1D to 8D) and eight
lambda (L) configurations (noticed from 1L to 8L). Because of a lack of obvious
experimental data to define the geometry of this metal ion coordination site we
defined them with imposed distances and distinct sets of improper angles, one
for each geometry (based on previously published siderophore-metal ion complex
structures). As a result of the computations we got one geometry for the B
conformer (PvdI-Ga(III) B geometry 4L) but two geometries fo the A conformer
(PvdI-Ga(III) A geometry 7D and PvdI-Ga(III) A geometry 8D).
;
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Wasielewski Emeric . .
2 Tzou Der-Lii . .
3 Dillmann Baudouin . .
4 Czaplicki Jerzy . .
5 Abdallah Mohamed A. .
6 Atkinson Andrew R. .
7 Kieffer Bruno . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 2
coupling_constants 2
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 134
"13C chemical shifts" 82
"15N chemical shifts" 20
"coupling constants" 11
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2008-06-27 original author .
stop_
_Original_release_date 2008-06-27
save_
#############################
# Citation for this entry #
#############################
save_citation_2
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Multiple conformations of the metal-bound pyoverdine PvdI, a siderophore of Pseudomonas aeruginosa: a nuclear magnetic resonance study'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 18298082
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Wasielewski Emeric . .
2 Tzou Der-Lii . .
3 Dillmann Baudouin . .
4 Czaplicki Jerzy . .
5 Abdallah Mohamed A. .
6 Atkinson Andrew R. .
7 Kieffer Bruno . .
stop_
_Journal_abbreviation Biochemistry
_Journal_name_full Biochemistry
_Journal_volume 47
_Journal_issue 11
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 3397
_Page_last 3406
_Year 2008
_Details .
loop_
_Keyword
'conformational exchange'
'iron transport'
'isotopic labelling'
NMR
siderophore
stop_
save_
#######################################
# Cited references within the entry #
#######################################
save_citation_1
_Saveframe_category citation
_Citation_full .
_Citation_title 'A Low-Temperature Heteronuclear NMR Study of Two Exchanging Conformation s of Metal-Bound Pyoverdin PaA from Pseudomonas aeruginosa'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 16078193
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Tzou Der-Lii . .
2 Wasielewski Emeric . .
3 Abdallah Mohamed A. .
4 Kieffer Bruno . .
5 Atkinson Andrew R. .
stop_
_Journal_abbreviation Biopolymers
_Journal_name_full Biopolymers
_Journal_volume 79
_Journal_issue 3
_Journal_CSD .
_Book_title .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_publisher .
_Book_publisher_city .
_Book_ISBN .
_Conference_title .
_Conference_site .
_Conference_state_province .
_Conference_country .
_Conference_start_date .
_Conference_end_date .
_Conference_abstract_number .
_Thesis_institution .
_Thesis_institution_city .
_Thesis_institution_country .
_Page_first 139
_Page_last 149
_Year 2005
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'complex pyoverdine PvdI-Ga(III)'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'Pvd1, conformer A' $Pvd1
'Pvd1, conformer B' $Pvd1
'GALLIUM (III) ION, A' $GA
'GALLIUM (III) ION, B' $GA
stop_
_System_molecular_weight .
_System_physical_state bound
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state .
loop_
_Biological_function
'iron carrier for Gram-negative bacterium Pseudomonas aeruginosa ATCC 15692'
stop_
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_Pvd1
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common Pvd1
_Molecular_mass 1572.727
_Mol_thiol_state 'all free'
loop_
_Biological_function
siderophore
stop_
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 9
_Mol_residue_sequence XSRSXKXTT
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 0 CHR 2 1 SER 3 2 ARG 4 3 SER 5 4 OHO
6 5 LYS 7 6 OHO 8 7 THR 9 8 THR
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
save_
######################
# Polymer residues #
######################
save_chem_comp_CHR
_Saveframe_category polymer_residue
_Mol_type non-polymer
_Name_common 2,3-DIAMINO-6,7-DIHYDROXYQUINOLINE-BASED-CHROMOPHORE
_BMRB_code .
_PDB_code CHR
_Standard_residue_derivative .
_Molecular_mass 659.636
_Mol_paramagnetic .
_Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Mon Aug 20 19:43:34 2007
;
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
C1 C1 C N 0 . ?
C10 C10 C R 0 . ?
C11 C11 C R 0 . ?
C12 C12 C N 0 . ?
C13 C13 C R 0 . ?
C14 C14 C R 0 . ?
C15 C15 C R 0 . ?
C16 C16 C R 0 . ?
C17 C17 C R 0 . ?
C18 C18 C N 0 . ?
C19 C19 C N 0 . ?
C2 C2 C N 0 . ?
C20 C20 C N 0 . ?
C21 C21 C N 0 . ?
C22 C22 C N 0 . ?
C23 C23 C N 0 . ?
C24 C24 C N 0 . ?
C25 C25 C N 0 . ?
C26 C26 C N 0 . ?
C27 C27 C N 0 . ?
C28 C28 C N 0 . ?
C29 C29 C N 0 . ?
C3 C3 C N 0 . ?
C30 C30 C N 0 . ?
C31 C31 C N 0 . ?
C32 C32 C N 0 . ?
C33 C33 C R 0 . ?
C34 C34 C N 0 . ?
C35 C35 C N 0 . ?
C4 C4 C S 0 . ?
C5 C5 C R 0 . ?
C6 C6 C N 0 . ?
C7 C7 C N 0 . ?
C8 C8 C N 0 . ?
C9 C9 C N 0 . ?
H10 H10 H N 0 . ?
H11 H11 H N 0 . ?
H12 H12 H N 0 . ?
H13 H13 H N 0 . ?
H14 H14 H N 0 . ?
H15 H15 H N 0 . ?
H16 H16 H N 0 . ?
H17 H17 H N 0 . ?
H181 H181 H N 0 . ?
H182 H182 H N 0 . ?
H183 H183 H N 0 . ?
H191 H191 H N 0 . ?
H192 H192 H N 0 . ?
H193 H193 H N 0 . ?
H23 H23 H N 0 . ?
H24 H24 H N 0 . ?
H27 H27 H N 0 . ?
H29 H29 H N 0 . ?
H311 H311 H N 0 . ?
H312 H312 H N 0 . ?
H313 H313 H N 0 . ?
H321 H321 H N 0 . ?
H322 H322 H N 0 . ?
H323 H323 H N 0 . ?
H33 H33 H N 0 . ?
H351 H351 H N 0 . ?
H352 H352 H N 0 . ?
H5 H5 H N 0 . ?
H8 H8 H N 0 . ?
HN1 HN1 H N 0 . ?
HO4 HO4 H N 0 . ?
HO5 HO5 H N 0 . ?
HO9 HO9 H N 0 . ?
N1 N1 N N 0 . ?
O1 O1 O N 0 . ?
O10 O10 O N 0 . ?
O11 O11 O N 0 . ?
O12 O12 O N 0 . ?
O2 O2 O N 0 . ?
O3 O3 O N 0 . ?
O4 O4 O N 0 . ?
O5 O5 O N 0 . ?
O6 O6 O N 0 . ?
O7 O7 O N 0 . ?
O8 O8 O N 0 . ?
O9 O9 O N 0 . ?
stop_
loop_
_Bond_order
_Bond_atom_one_atom_name
_Bond_atom_two_atom_name
_PDB_bond_atom_one_atom_name
_PDB_bond_atom_two_atom_name
SING C1 C2 ? ?
SING C1 C9 ? ?
DOUB C1 C12 ? ?
TRIP C2 C3 ? ?
SING C3 C4 ? ?
SING C4 O2 ? ?
SING C4 C5 ? ?
SING C4 C33 ? ?
SING O2 C5 ? ?
SING C5 C6 ? ?
SING C5 H5 ? ?
TRIP C6 C7 ? ?
SING C7 C8 ? ?
DOUB C8 C9 ? ?
SING C8 H8 ? ?
SING C9 C10 ? ?
SING C10 O1 ? ?
SING C10 C11 ? ?
SING C10 H10 ? ?
SING O1 C13 ? ?
SING C11 O6 ? ?
SING C11 C12 ? ?
SING C11 H11 ? ?
SING O6 C20 ? ?
SING C12 H12 ? ?
SING C13 O3 ? ?
SING C13 C14 ? ?
SING C13 H13 ? ?
SING O3 C17 ? ?
SING C14 N1 ? ?
SING C14 C15 ? ?
SING C14 H14 ? ?
SING N1 C19 ? ?
SING N1 HN1 ? ?
SING C19 H191 ? ?
SING C19 H192 ? ?
SING C19 H193 ? ?
SING C15 O4 ? ?
SING C15 C16 ? ?
SING C15 H15 ? ?
SING O4 HO4 ? ?
SING C16 O5 ? ?
SING C16 C17 ? ?
SING C16 H16 ? ?
SING O5 HO5 ? ?
SING C17 C18 ? ?
SING C17 H17 ? ?
SING C18 H181 ? ?
SING C18 H182 ? ?
SING C18 H183 ? ?
DOUB C20 O7 ? ?
SING C20 C21 ? ?
DOUB C21 C22 ? ?
SING C21 C26 ? ?
SING C22 O9 ? ?
SING C22 C23 ? ?
SING O9 HO9 ? ?
DOUB C23 C24 ? ?
SING C23 H23 ? ?
SING C24 C25 ? ?
SING C24 H24 ? ?
DOUB C25 C26 ? ?
SING C25 C30 ? ?
SING C26 C27 ? ?
DOUB C27 C28 ? ?
SING C27 H27 ? ?
SING C28 O8 ? ?
SING C28 C29 ? ?
SING O8 C31 ? ?
SING C31 H311 ? ?
SING C31 H312 ? ?
SING C31 H313 ? ?
DOUB C29 C30 ? ?
SING C29 H29 ? ?
SING C30 C32 ? ?
SING C32 H321 ? ?
SING C32 H322 ? ?
SING C32 H323 ? ?
SING C33 O10 ? ?
SING C33 C35 ? ?
SING C33 H33 ? ?
SING O10 C34 ? ?
DOUB C34 O11 ? ?
SING C34 O12 ? ?
SING O12 C35 ? ?
SING C35 H351 ? ?
SING C35 H352 ? ?
stop_
save_
save_chem_comp_OHO
_Saveframe_category polymer_residue
_Mol_type non-polymer
_Name_common N-FORMYL-N-HYDROXYORNITHINE
_BMRB_code .
_PDB_code OHO
_Standard_residue_derivative .
_Molecular_mass 143.184
_Mol_paramagnetic .
_Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Tue Aug 21 00:45:57 2007
;
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
C C C N 0 . ?
C1 C1 C N 0 . ?
C2 C2 C N 0 . ?
C3 C3 C N 0 . ?
C4 C4 C N 0 . ?
C5 C5 C N 0 . ?
C6 C6 C N 0 . ?
H1 H1 H N 0 . ?
H21 H21 H N 0 . ?
H22 H22 H N 0 . ?
H31 H31 H N 0 . ?
H32 H32 H N 0 . ?
H41 H41 H N 0 . ?
H42 H42 H N 0 . ?
H51 H51 H N 0 . ?
H52 H52 H N 0 . ?
H61 H61 H N 0 . ?
H62 H62 H N 0 . ?
HN HN H N 0 . ?
HXT HXT H N 0 . ?
N N N N 0 . ?
O O O N 0 . ?
OXT OXT O N 0 . ?
stop_
loop_
_Bond_order
_Bond_atom_one_atom_name
_Bond_atom_two_atom_name
_PDB_bond_atom_one_atom_name
_PDB_bond_atom_two_atom_name
SING N C ? ?
SING N C1 ? ?
SING N HN ? ?
DOUB C O ? ?
SING C OXT ? ?
SING OXT HXT ? ?
SING C1 C2 ? ?
SING C1 C6 ? ?
SING C1 H1 ? ?
SING C2 C3 ? ?
SING C2 H21 ? ?
SING C2 H22 ? ?
SING C3 C4 ? ?
SING C3 H31 ? ?
SING C3 H32 ? ?
SING C4 C5 ? ?
SING C4 H41 ? ?
SING C4 H42 ? ?
SING C5 C6 ? ?
SING C5 H51 ? ?
SING C5 H52 ? ?
SING C6 H61 ? ?
SING C6 H62 ? ?
stop_
save_
#############
# Ligands #
#############
save_GA
_Saveframe_category ligand
_Mol_type non-polymer
_Name_common "GA (GALLIUM (III) ION)"
_BMRB_code .
_PDB_code GA
_Molecular_mass 69.723
_Mol_charge 3
_Mol_paramagnetic .
_Mol_aromatic no
_Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Mon Aug 20 21:42:30 2007
;
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
GA GA GA N 3 . ?
stop_
_Mol_thiol_state .
_Sequence_homology_query_date .
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
_Strain
$Pvd1 'Pseudomonas aeruginosa' 287 Bacteria . Pseudomonas aeruginosa PAO2
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Saveframe_category experimental_source
loop_
_Mol_label
_Production_method
_Host_organism_name_common
_Genus
_Species
_Strain
_Vector_name
$Pvd1 'purified from the natural source' . . . PAO2 .
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_15N_labelled_sample
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$assembly 7 mM [U-15N]
stop_
save_
save_13C_15N_labelled_sample
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$assembly 7 mM '[U-100% 13C; U-100% 15N]'
stop_
save_
save_non_labelled_sample
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$assembly 7 mM 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_X-PLOR_NIH
_Saveframe_category software
_Name 'X-PLOR NIH'
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Schwieters, Kuszewski, Tjandra and Clore' . .
stop_
loop_
_Task
refinement
'structure solution'
stop_
_Details .
save_
save_XEASY
_Saveframe_category software
_Name XEASY
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Bartels et al.' . .
stop_
loop_
_Task
'chemical shift assignment'
'peak picking'
stop_
_Details .
save_
save_xwinnmr
_Saveframe_category software
_Name xwinnmr
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Bruker Biospin' . .
stop_
loop_
_Task
collection
stop_
_Details .
save_
save_NMRPipe
_Saveframe_category software
_Name NMRPipe
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . .
stop_
loop_
_Task
processing
stop_
_Details .
save_
save_Molmol
_Saveframe_category software
_Name Molmol
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Koradi, Billeter and Wuthrich' . .
stop_
loop_
_Task
'data analysis'
stop_
_Details .
save_
save_Felix
_Saveframe_category software
_Name FELIX
_Version 2.1
loop_
_Vendor
_Address
_Electronic_address
'Accelrys Software Inc.' . .
stop_
loop_
_Task
'data analysis'
processing
stop_
_Details .
save_
save_MATLAB
_Saveframe_category software
_Name MATLAB
_Version .
loop_
_Vendor
_Address
_Electronic_address
'The MathWorks Inc.' . .
stop_
loop_
_Task
'data analysis'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model DRX
_Field_strength 600
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_1H-15N_HSQC_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $15N_labelled_sample
save_
save_2D_1H-13C_HSQC_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $13C_15N_labelled_sample
save_
save_Off-resonance_ROESY_3
_Saveframe_category NMR_applied_experiment
_Experiment_name 'Off-resonance ROESY'
_Sample_label $non_labelled_sample
save_
save_3D_HNCA_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCA'
_Sample_label $13C_15N_labelled_sample
save_
save_3D_CBCA(CO)NH_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $13C_15N_labelled_sample
save_
save_3D_HNCACB_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_Sample_label $13C_15N_labelled_sample
save_
save_3D_HNCO_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $13C_15N_labelled_sample
save_
save_3D_HN(CO)CA_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HN(CO)CA'
_Sample_label $13C_15N_labelled_sample
save_
save_3D_HCCH-COSY_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-COSY'
_Sample_label $13C_15N_labelled_sample
save_
save_3D_HCCH-TOCSY_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-TOCSY'
_Sample_label $13C_15N_labelled_sample
save_
save_3D_HCCH-COSY_11
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-COSY'
_Sample_label $13C_15N_labelled_sample
save_
save_3D_HCCH-TOCSY_12
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-TOCSY'
_Sample_label $13C_15N_labelled_sample
save_
save_2D_1H-1H_NOESY_13
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY'
_Sample_label $non_labelled_sample
save_
save_2D_1H-1H_NOESY_14
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY'
_Sample_label $non_labelled_sample
save_
save_2D_1H-15N_CT-HMQC-J_15
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N CT-HMQC-J'
_Sample_label $15N_labelled_sample
save_
save_2D_1H-15N_CT-HMQC-J_16
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N CT-HMQC-J'
_Sample_label $15N_labelled_sample
save_
save_2D_1H-1H_TOCSY_17
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H TOCSY'
_Sample_label $non_labelled_sample
save_
save_2D_1H-1H_TOCSY_18
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H TOCSY'
_Sample_label $non_labelled_sample
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 5.6 . pH
pressure 1 . atm
temperature 253 . K
stop_
save_
save_sample_conditions_2
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 5.6 . pH
pressure 1 . atm
temperature 267 . K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Saveframe_category chemical_shift_reference
_Details .
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530
DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000
DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chem_shift_list_1
_Saveframe_category assigned_chemical_shifts
_Details 'For conformer A PvdI-Ga(III): two geometries 7D and 8D.'
loop_
_Software_label
$XEASY
stop_
loop_
_Experiment_label
'2D 1H-15N HSQC'
'Off-resonance ROESY'
'3D HNCO'
'3D HCCH-COSY'
'3D HCCH-TOCSY'
'2D 1H-1H NOESY'
'2D 1H-1H TOCSY'
stop_
loop_
_Sample_label
$15N_labelled_sample
$non_labelled_sample
$13C_15N_labelled_sample
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name 'Pvd1, conformer B'
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 0 1 CHR H H 9.72 0.02 1
2 0 1 CHR HA H 2.81 0.02 2
3 0 1 CHR HB H 2.81 0.02 2
4 0 1 CHR CA C 31.40 0.25 1
5 0 1 CHR CB C 30.30 0.25 1
6 0 1 CHR C C 179.30 0.25 1
7 0 1 CHR N N 117.95 0.10 1
8 0 1 CHR H4 H 6.70 0.02 1
9 0 1 CHR H5 H 7.72 0.02 1
10 0 1 CHR H8 H 6.99 0.02 1
11 0 1 CHR H11 H 5.83 0.02 1
12 0 1 CHR H121 H 2.63 0.02 1
13 0 1 CHR H122 H 2.43 0.02 1
14 0 1 CHR H131 H 3.68 0.02 1
15 0 1 CHR H132 H 3.44 0.02 1
16 0 1 CHR C11 C 57.40 0.25 1
17 0 1 CHR C12 C 23.10 0.25 1
18 0 1 CHR C13 C 36.20 0.25 1
19 1 2 SER H H 9.91 0.02 1
20 1 2 SER HA H 4.22 0.02 1
21 1 2 SER HB2 H 4.06 0.02 2
22 1 2 SER HB3 H 4.06 0.02 2
23 1 2 SER CA C 60.20 0.25 1
24 1 2 SER CB C 61.90 0.25 1
25 1 2 SER C C 175.70 0.25 1
26 1 2 SER N N 118.61 0.10 1
27 2 3 ARG H H 8.18 0.02 1
28 2 3 ARG HA H 4.26 0.02 1
29 2 3 ARG HB2 H 1.81 0.02 2
30 2 3 ARG HB3 H 1.81 0.02 2
31 2 3 ARG HG2 H 0.92 0.02 2
32 2 3 ARG HG3 H 0.66 0.02 2
33 2 3 ARG HD2 H 2.58 0.02 2
34 2 3 ARG HD3 H 2.19 0.02 2
35 2 3 ARG HE H 6.55 0.02 1
36 2 3 ARG CA C 55.70 0.25 1
37 2 3 ARG CB C 29.80 0.25 1
38 2 3 ARG CG C 26.50 0.25 1
39 2 3 ARG CD C 41.70 0.25 1
40 2 3 ARG CZ C 180.80 0.25 1
41 2 3 ARG C C 177.60 0.25 1
42 2 3 ARG N N 117.63 0.10 1
43 2 3 ARG NE N 83.93 0.10 1
44 3 4 SER H H 8.12 0.02 1
45 3 4 SER HA H 4.05 0.02 1
46 3 4 SER HB2 H 3.91 0.02 2
47 3 4 SER HB3 H 3.91 0.02 2
48 3 4 SER CA C 59.60 0.25 1
49 3 4 SER CB C 61.50 0.25 1
50 3 4 SER C C 175.20 0.25 1
51 3 4 SER N N 114.04 0.10 1
52 4 5 OHO H H 7.61 0.02 1
53 4 5 OHO HA H 4.30 0.02 1
54 4 5 OHO HB2 H 1.77 0.02 2
55 4 5 OHO HB3 H 1.77 0.02 2
56 4 5 OHO HG2 H 2.00 0.02 1
57 4 5 OHO HG3 H 1.42 0.02 1
58 4 5 OHO HD2 H 3.68 0.02 1
59 4 5 OHO HD3 H 3.62 0.02 1
60 4 5 OHO HZ H 7.90 0.02 1
61 4 5 OHO CA C 55.20 0.25 1
62 4 5 OHO CB C 28.20 0.25 1
63 4 5 OHO CG C 23.80 0.25 1
64 4 5 OHO CD C 51.30 0.25 1
65 4 5 OHO C C 177.40 0.25 1
66 4 5 OHO N N 117.64 0.10 1
67 5 6 LYS H H 8.73 0.02 1
68 5 6 LYS HA H 4.09 0.02 1
69 5 6 LYS HB2 H 1.89 0.02 2
70 5 6 LYS HB3 H 1.81 0.02 2
71 5 6 LYS HG2 H 1.30 0.02 2
72 5 6 LYS HG3 H 1.30 0.02 2
73 5 6 LYS HD2 H 1.65 0.02 2
74 5 6 LYS HD3 H 1.59 0.02 2
75 5 6 LYS HE2 H 3.48 0.02 2
76 5 6 LYS HE3 H 3.03 0.02 2
77 5 6 LYS HZ H 7.59 0.02 1
78 5 6 LYS CA C 55.90 0.25 1
79 5 6 LYS CB C 31.10 0.25 1
80 5 6 LYS CG C 23.30 0.25 1
81 5 6 LYS CD C 28.20 0.25 1
82 5 6 LYS CE C 40.60 0.25 1
83 5 6 LYS N N 123.26 0.10 1
84 5 6 LYS NZ N 118.45 0.10 1
85 6 7 OHO H H 8.61 0.02 1
86 6 7 OHO HA H 4.29 0.02 1
87 6 7 OHO HB2 H 1.92 0.02 2
88 6 7 OHO HB3 H 1.92 0.02 2
89 6 7 OHO HG2 H 1.40 0.02 2
90 6 7 OHO HG3 H 1.40 0.02 2
91 6 7 OHO HD2 H 3.67 0.02 1
92 6 7 OHO HD3 H 3.62 0.02 1
93 6 7 OHO HZ H 7.88 0.02 1
94 6 7 OHO CA C 55.30 0.25 1
95 6 7 OHO CB C 28.20 0.25 1
96 6 7 OHO CG C 26.10 0.25 1
97 6 7 OHO CD C 52.30 0.25 1
98 6 7 OHO C C 177.50 0.25 1
99 7 8 THR H H 7.75 0.02 1
100 7 8 THR HA H 4.40 0.02 1
101 7 8 THR HB H 4.55 0.02 1
102 7 8 THR HG1 H 6.17 0.02 1
103 7 8 THR HG2 H 1.30 0.02 2
104 7 8 THR CA C 61.30 0.25 1
105 7 8 THR CB C 67.80 0.25 1
106 7 8 THR CG2 C 20.80 0.25 1
107 7 8 THR C C 175.20 0.25 1
108 7 8 THR N N 109.73 0.10 1
109 8 9 THR H H 7.87 0.02 1
110 8 9 THR HA H 4.36 0.02 1
111 8 9 THR HB H 4.46 0.02 1
112 8 9 THR HG1 H 5.85 0.02 1
113 8 9 THR HG2 H 1.25 0.02 2
114 8 9 THR CA C 60.10 0.25 1
115 8 9 THR CB C 67.50 0.25 1
116 8 9 THR CG2 C 20.60 0.25 1
117 8 9 THR C C 174.70 0.25 1
118 8 9 THR N N 110.59 0.10 1
stop_
save_
save_assigned_chem_shift_list_2
_Saveframe_category assigned_chemical_shifts
_Details 'For conformer B PvdI-Ga(III).'
loop_
_Software_label
$XEASY
stop_
loop_
_Experiment_label
'2D 1H-15N HSQC'
'Off-resonance ROESY'
'3D HNCO'
'3D HCCH-COSY'
'3D HCCH-TOCSY'
'2D 1H-1H NOESY'
'2D 1H-1H TOCSY'
stop_
loop_
_Sample_label
$15N_labelled_sample
$non_labelled_sample
$13C_15N_labelled_sample
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name 'Pvd1, conformer B'
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 0 1 CHR H H 9.72 0.02 .
2 0 1 CHR HA H 2.81 0.02 .
3 0 1 CHR HB H 2.81 0.02 .
4 0 1 CHR CA C 31.40 0.25 .
5 0 1 CHR CB C 30.30 0.25 .
6 0 1 CHR C C 179.30 0.25 .
7 0 1 CHR N N 117.95 0.10 .
8 0 1 CHR H4 H 6.70 0.02 .
9 0 1 CHR H5 H 7.72 0.02 .
10 0 1 CHR H8 H 6.99 0.02 .
11 0 1 CHR H11 H 5.83 0.02 .
12 0 1 CHR H121 H 2.63 0.02 .
13 0 1 CHR H122 H 2.43 0.02 .
14 0 1 CHR H131 H 3.68 0.02 .
15 0 1 CHR H132 H 3.44 0.02 .
16 0 1 CHR C11 C 57.40 0.25 .
17 0 1 CHR C12 C 23.10 0.25 .
18 0 1 CHR C13 C 36.20 0.25 .
19 1 2 SER H H 9.91 0.02 1
20 1 2 SER HA H 4.22 0.02 1
21 1 2 SER HB2 H 4.06 0.02 2
22 1 2 SER HB3 H 4.06 0.02 2
23 1 2 SER CA C 60.20 0.25 1
24 1 2 SER CB C 61.90 0.25 1
25 1 2 SER C C 175.70 0.25 1
26 1 2 SER N N 118.61 0.10 1
27 2 3 ARG H H 8.18 0.02 1
28 2 3 ARG HA H 4.26 0.02 1
29 2 3 ARG HB2 H 1.81 0.02 2
30 2 3 ARG HB3 H 1.81 0.02 2
31 2 3 ARG HG2 H 0.92 0.02 2
32 2 3 ARG HG3 H 0.66 0.02 2
33 2 3 ARG HD2 H 2.58 0.02 2
34 2 3 ARG HD3 H 2.19 0.02 2
35 2 3 ARG HE H 6.55 0.02 1
36 2 3 ARG CA C 55.70 0.25 1
37 2 3 ARG CB C 29.80 0.25 1
38 2 3 ARG CG C 26.50 0.25 1
39 2 3 ARG CD C 41.70 0.25 1
40 2 3 ARG CZ C 180.80 0.25 1
41 2 3 ARG C C 177.60 0.25 1
42 2 3 ARG N N 117.63 0.10 1
43 2 3 ARG NE N 83.93 0.10 1
44 3 4 SER H H 8.12 0.02 1
45 3 4 SER HA H 4.05 0.02 1
46 3 4 SER HB2 H 3.91 0.02 2
47 3 4 SER HB3 H 3.91 0.02 2
48 3 4 SER CA C 59.60 0.25 1
49 3 4 SER CB C 61.50 0.25 1
50 3 4 SER C C 175.20 0.25 1
51 3 4 SER N N 114.04 0.10 1
52 4 5 OHO H H 7.61 0.02 .
53 4 5 OHO HA H 4.30 0.02 .
54 4 5 OHO HB2 H 1.77 0.02 .
55 4 5 OHO HB3 H 1.77 0.02 .
56 4 5 OHO HG2 H 2.00 0.02 .
57 4 5 OHO HG3 H 1.42 0.02 .
58 4 5 OHO HD2 H 3.68 0.02 .
59 4 5 OHO HD3 H 3.62 0.02 .
60 4 5 OHO HZ H 7.90 0.02 .
61 4 5 OHO CA C 55.20 0.25 .
62 4 5 OHO CB C 28.20 0.25 .
63 4 5 OHO CG C 23.80 0.25 .
64 4 5 OHO CD C 51.30 0.25 .
65 4 5 OHO C C 177.40 0.25 .
66 4 5 OHO N N 117.64 0.10 .
67 5 6 LYS H H 8.73 0.02 1
68 5 6 LYS HA H 4.09 0.02 1
69 5 6 LYS HB2 H 1.89 0.02 2
70 5 6 LYS HB3 H 1.81 0.02 2
71 5 6 LYS HG2 H 1.30 0.02 2
72 5 6 LYS HG3 H 1.30 0.02 2
73 5 6 LYS HD2 H 1.65 0.02 2
74 5 6 LYS HD3 H 1.59 0.02 2
75 5 6 LYS HE2 H 3.48 0.02 2
76 5 6 LYS HE3 H 3.03 0.02 2
77 5 6 LYS HZ H 7.59 0.02 1
78 5 6 LYS CA C 55.90 0.25 1
79 5 6 LYS CB C 31.10 0.25 1
80 5 6 LYS CG C 23.30 0.25 1
81 5 6 LYS CD C 28.20 0.25 1
82 5 6 LYS CE C 40.60 0.25 1
83 5 6 LYS N N 123.26 0.10 1
84 5 6 LYS NZ N 118.45 0.10 1
85 6 7 OHO H H 8.61 0.02 .
86 6 7 OHO HA H 4.29 0.02 .
87 6 7 OHO HB2 H 1.92 0.02 .
88 6 7 OHO HB3 H 1.92 0.02 .
89 6 7 OHO HG2 H 1.40 0.02 .
90 6 7 OHO HG3 H 1.40 0.02 .
91 6 7 OHO HD2 H 3.67 0.02 .
92 6 7 OHO HD3 H 3.62 0.02 .
93 6 7 OHO HZ H 7.88 0.02 .
94 6 7 OHO CA C 55.30 0.25 .
95 6 7 OHO CB C 28.20 0.25 .
96 6 7 OHO CG C 26.10 0.25 .
97 6 7 OHO CD C 52.30 0.25 .
98 6 7 OHO C C 177.50 0.25 .
99 7 8 THR H H 7.75 0.02 1
100 7 8 THR HA H 4.40 0.02 1
101 7 8 THR HB H 4.55 0.02 1
102 7 8 THR HG1 H 6.17 0.02 1
103 7 8 THR HG2 H 1.30 0.02 .
104 7 8 THR CA C 61.30 0.25 1
105 7 8 THR CB C 67.80 0.25 1
106 7 8 THR CG2 C 20.80 0.25 1
107 7 8 THR C C 175.20 0.25 1
108 7 8 THR N N 109.73 0.10 1
109 8 9 THR H H 7.87 0.02 1
110 8 9 THR HA H 4.36 0.02 1
111 8 9 THR HB H 4.46 0.02 1
112 8 9 THR HG1 H 5.85 0.02 1
113 8 9 THR HG2 H 1.25 0.02 .
114 8 9 THR CA C 60.10 0.25 1
115 8 9 THR CB C 67.50 0.25 1
116 8 9 THR CG2 C 20.60 0.25 1
117 8 9 THR C C 174.70 0.25 1
118 8 9 THR N N 110.59 0.10 1
stop_
save_
########################
# Coupling constants #
########################
save_coupling_constant_list_1
_Saveframe_category coupling_constants
_Details 'For conformer A PvdI-Ga(III): two geometries 7D and 8D.'
loop_
_Software_label
$MATLAB
stop_
loop_
_Experiment_label
'2D 1H-15N CT-HMQC-J'
stop_
_Sample_conditions_label $sample_conditions_2
_Spectrometer_frequency_1H 600
_Mol_system_component_name 'Pvd1, conformer A'
_Text_data_format .
_Text_data .
loop_
_Coupling_constant_ID
_Coupling_constant_code
_Atom_one_residue_seq_code
_Atom_one_residue_label
_Atom_one_name
_Atom_two_residue_seq_code
_Atom_two_residue_label
_Atom_two_name
_Coupling_constant_value
_Coupling_constant_min_value
_Coupling_constant_max_value
_Coupling_constant_value_error
1 3JHNHA 2 SER H 2 SER HA 3.88 . . 2.1
2 3JHNHA 3 ARG H 3 ARG HA 9.34 . . 0.1
3 3JHNHA 4 SER H 4 SER HA 5.87 . . 0.1
4 3JHNHA 7 OHO H 7 OHO HA 6.16 . . 3.7
5 3JHNHA 8 THR H 8 THR HA 8.43 . . 2.9
6 3JHNHA 9 THR H 9 THR HA 7.35 . . 0.1
stop_
save_
save_coupling_constant_list_2
_Saveframe_category coupling_constants
_Details 'For conformer B PvdI-Ga(III).'
loop_
_Software_label
$MATLAB
stop_
loop_
_Experiment_label
'2D 1H-15N CT-HMQC-J'
stop_
_Sample_conditions_label $sample_conditions_2
_Spectrometer_frequency_1H 600
_Mol_system_component_name 'Pvd1, conformer B'
_Text_data_format .
_Text_data .
loop_
_Coupling_constant_ID
_Coupling_constant_code
_Atom_one_residue_seq_code
_Atom_one_residue_label
_Atom_one_name
_Atom_two_residue_seq_code
_Atom_two_residue_label
_Atom_two_name
_Coupling_constant_value
_Coupling_constant_min_value
_Coupling_constant_max_value
_Coupling_constant_value_error
1 3JHNHA 2 SER H 2 SER HA 5.17 . . 2.5
2 3JHNHA 3 ARG H 3 ARG HA 8.69 . . 0.1
3 3JHNHA 4 SER H 4 SER HA 4.58 . . 0.1
4 3JHNHA 8 THR H 8 THR HA 7.94 . . 1.6
5 3JHNHA 9 THR H 9 THR HA 8.47 . . 3.3
stop_
save_