data_16455 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Study of the interaction between salivary proline-rich proteins and a polyphenol by 1H-NMR spectroscopy ; _BMRB_accession_number 16455 _BMRB_flat_file_name bmr16455.str _Entry_type new _Submission_date 2009-08-19 _Accession_date 2009-08-19 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Murray Nicola J. . 2 Williamson Michael P. . 3 Lilley Terence H. . 4 Haslam Edwin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count binding_constants 1 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-03-08 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Study of the interaction between salivary proline-rich proteins and a polyphenol by 1H-NMR spectroscopy' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 8112344 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Murray Nicola J. . 2 Williamson Michael P. . 3 Lilley Terence H. . 4 Haslam Edwin . . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_name_full 'European journal of biochemistry' _Journal_volume 219 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 923 _Page_last 935 _Year 1994 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Gall5Glc/Peptide_2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Peptide_2 $Peptide_2 Gall5Glc $GGP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Peptide_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Peptide_2 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 22 _Mol_residue_sequence ; GPQQRPPQPGNQQGPPPQGG PQ ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 GLN 4 GLN 5 ARG 6 PRO 7 PRO 8 GLN 9 PRO 10 GLY 11 ASN 12 GLN 13 GLN 14 GLY 15 PRO 16 PRO 17 PRO 18 GLN 19 GLY 20 GLY 21 PRO 22 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-26 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value EMBL CAA44733 "proline-rich protein [Mus musculus]" 100.00 260 100.00 100.00 3.99e-01 EMBL CAA44734 "proline-rich protein [Mus musculus]" 100.00 260 100.00 100.00 3.99e-01 GB AAI71935 "EG667929 protein [Mus musculus]" 100.00 278 100.00 100.00 2.84e-01 GB AAI71936 "EG667929 protein [Mus musculus]" 100.00 278 100.00 100.00 2.84e-01 GB ABR45898 "proline rich protein [synthetic construct]" 100.00 250 100.00 100.00 4.87e-01 GB EDL29792 "mCG118763, isoform CRA_a [Mus musculus]" 100.00 283 100.00 100.00 3.09e-01 GB EDL29793 "mCG118763, isoform CRA_b [Mus musculus]" 100.00 271 100.00 100.00 4.06e-01 REF NP_001171059 "proline-rich protein BstNI subfamily 1-like precursor [Mus musculus]" 100.00 283 100.00 100.00 3.12e-01 REF XP_006506909 "PREDICTED: proline-rich proteoglycan 2-like isoform X2 [Mus musculus]" 95.45 282 100.00 100.00 1.54e+00 REF XP_011236341 "PREDICTED: proline-rich proteoglycan 2-like [Mus musculus]" 100.00 298 100.00 100.00 4.84e-01 stop_ save_ ############# # Ligands # ############# save_GGP _Saveframe_category ligand _Mol_type non-polymer _Name_common "GGP (BETA-1,2,3,4,6-PENTA-O-GALLOYL-D-GLUCOPYRANOSE)" _BMRB_code . _PDB_code GGP _Molecular_mass 940.677 _Mol_charge 0 _Mol_paramagnetic no _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 14:19:00 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? O6 O6 O . 0 . ? O7 O7 O . 0 . ? C8 C8 C . 0 . ? O9 O9 O . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? O13 O13 O . 0 . ? C14 C14 C . 0 . ? O15 O15 O . 0 . ? C16 C16 C . 0 . ? O17 O17 O . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? O20 O20 O . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? C23 C23 C . 0 . ? O24 O24 O . 0 . ? C25 C25 C . 0 . ? O26 O26 O . 0 . ? C27 C27 C . 0 . ? O28 O28 O . 0 . ? C29 C29 C . 0 . ? C30 C30 C . 0 . ? O31 O31 O . 0 . ? O32 O32 O . 0 . ? C33 C33 C . 0 . ? O34 O34 O . 0 . ? C35 C35 C . 0 . ? C36 C36 C . 0 . ? C37 C37 C . 0 . ? O38 O38 O . 0 . ? C39 C39 C . 0 . ? O40 O40 O . 0 . ? C41 C41 C . 0 . ? O42 O42 O . 0 . ? C43 C43 C . 0 . ? O44 O44 O . 0 . ? C45 C45 C . 0 . ? O46 O46 O . 0 . ? C47 C47 C . 0 . ? C48 C48 C . 0 . ? C49 C49 C . 0 . ? O50 O50 O . 0 . ? C51 C51 C . 0 . ? O52 O52 O . 0 . ? C53 C53 C . 0 . ? O54 O54 O . 0 . ? C55 C55 C . 0 . ? O56 O56 O . 0 . ? C57 C57 C . 0 . ? O58 O58 O . 0 . ? C59 C59 C . 0 . ? C60 C60 C . 0 . ? C61 C61 C . 0 . ? O62 O62 O . 0 . ? C63 C63 C . 0 . ? O64 O64 O . 0 . ? C65 C65 C . 0 . ? O66 O66 O . 0 . ? C67 C67 C . 0 . ? HC1 HC1 H . 0 . ? HC2 HC2 H . 0 . ? HC3 HC3 H . 0 . ? HC4 HC4 H . 0 . ? HC5 HC5 H . 0 . ? H11 H11 H . 0 . ? H13 H13 H . 0 . ? H15 H15 H . 0 . ? H17 H17 H . 0 . ? H18 H18 H . 0 . ? H22 H22 H . 0 . ? H24 H24 H . 0 . ? H26 H26 H . 0 . ? H28 H28 H . 0 . ? H29 H29 H . 0 . ? H301 H301 H . 0 . ? H302 H302 H . 0 . ? H36 H36 H . 0 . ? H38 H38 H . 0 . ? H40 H40 H . 0 . ? H42 H42 H . 0 . ? H43 H43 H . 0 . ? H48 H48 H . 0 . ? H50 H50 H . 0 . ? H52 H52 H . 0 . ? H54 H54 H . 0 . ? H55 H55 H . 0 . ? H60 H60 H . 0 . ? H62 H62 H . 0 . ? H64 H64 H . 0 . ? H66 H66 H . 0 . ? H67 H67 H . 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 O6 ? ? SING C1 C30 ? ? SING C1 HC1 ? ? SING C2 C3 ? ? SING C2 O32 ? ? SING C2 HC2 ? ? SING C3 C4 ? ? SING C3 O56 ? ? SING C3 HC3 ? ? SING C4 C5 ? ? SING C4 O44 ? ? SING C4 HC4 ? ? SING C5 O6 ? ? SING C5 O7 ? ? SING C5 HC5 ? ? SING O7 C8 ? ? DOUB C8 O9 ? ? SING C8 C10 ? ? SING C10 C11 ? ? DOUB C10 C18 ? ? DOUB C11 C12 ? ? SING C11 H11 ? ? SING C12 O13 ? ? SING C12 C14 ? ? SING O13 H13 ? ? SING C14 O15 ? ? DOUB C14 C16 ? ? SING O15 H15 ? ? SING C16 O17 ? ? SING C16 C18 ? ? SING O17 H17 ? ? SING C18 H18 ? ? DOUB C19 O20 ? ? SING C19 C21 ? ? SING C19 O31 ? ? DOUB C21 C22 ? ? SING C21 C29 ? ? SING C22 C23 ? ? SING C22 H22 ? ? SING C23 O24 ? ? DOUB C23 C25 ? ? SING O24 H24 ? ? SING C25 O26 ? ? SING C25 C27 ? ? SING O26 H26 ? ? SING C27 O28 ? ? DOUB C27 C29 ? ? SING O28 H28 ? ? SING C29 H29 ? ? SING C30 O31 ? ? SING C30 H301 ? ? SING C30 H302 ? ? SING O32 C33 ? ? DOUB C33 O34 ? ? SING C33 C35 ? ? DOUB C35 C36 ? ? SING C35 C43 ? ? SING C36 C37 ? ? SING C36 H36 ? ? SING C37 O38 ? ? DOUB C37 C39 ? ? SING O38 H38 ? ? SING C39 O40 ? ? SING C39 C41 ? ? SING O40 H40 ? ? SING C41 O42 ? ? DOUB C41 C43 ? ? SING O42 H42 ? ? SING C43 H43 ? ? SING O44 C45 ? ? DOUB C45 O46 ? ? SING C45 C47 ? ? DOUB C47 C48 ? ? SING C47 C55 ? ? SING C48 C49 ? ? SING C48 H48 ? ? SING C49 O50 ? ? DOUB C49 C51 ? ? SING O50 H50 ? ? SING C51 O52 ? ? SING C51 C53 ? ? SING O52 H52 ? ? SING C53 O54 ? ? DOUB C53 C55 ? ? SING O54 H54 ? ? SING C55 H55 ? ? SING O56 C57 ? ? DOUB C57 O58 ? ? SING C57 C59 ? ? DOUB C59 C60 ? ? SING C59 C67 ? ? SING C60 C61 ? ? SING C60 H60 ? ? SING C61 O62 ? ? DOUB C61 C63 ? ? SING O62 H62 ? ? SING C63 O64 ? ? SING C63 C65 ? ? SING O64 H64 ? ? SING C65 O66 ? ? DOUB C65 C67 ? ? SING O66 H66 ? ? SING C67 H67 ? ? stop_ _Mol_thiol_state 'not present' _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 $Peptide_2 Mouse 10090 Eukaryota Metazoa Mus musculus 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 $Peptide_2 'purified from the natural source' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'peptide 2 was titrated by 10 uL aliquots of 40mM Gall5Glc solution were added to peptide2, giving molar ratios of 1:0,1:0.2,1:0.4...1:5.6' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Peptide_2 2 mM 'natural abundance' H2O 90 % 'natural abundance' DMSO 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'peptide 2 was titrated by 10 uL aliquots of 40mM Gall5Glc solution were added to peptide2, giving molar ratios of 1:0,1:0.2,1:0.4...1:5.6' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GGP .4 mM 'natural abundance' $Peptide_2 2 mM 'natural abundance' H2O 90 % 'natural abundance' DMSO 10 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details 'peptide 2 was titrated by 10 uL aliquots of 40mM Gall5Glc solution were added to peptide2, giving molar ratios of 1:0,1:0.2,1:0.4...1:5.6' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GGP .78 mM 'natural abundance' $Peptide_2 1.95 mM 'natural abundance' H2O 90 % 'natural abundance' DMSO 10 % 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details 'peptide 2 was titrated by 10 uL aliquots of 40mM Gall5Glc solution were added to peptide2, giving molar ratios of 1:0,1:0.2,1:0.4...1:5.6' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GGP 1.17 mM 'natural abundance' $Peptide_2 1.95 mM 'natural abundance' H2O 90 % 'natural abundance' DMSO 10 % 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details 'peptide 2 was titrated by 10 uL aliquots of 40mM Gall5Glc solution were added to peptide2, giving molar ratios of 1:0,1:0.2,1:0.4...1:5.6' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GGP 1.54 mM 'natural abundance' $Peptide_2 1.92 mM 'natural abundance' H2O 90 % 'natural abundance' DMSO 10 % 'natural abundance' stop_ save_ save_sample_7 _Saveframe_category sample _Sample_type solution _Details 'peptide 2 was titrated by 10 uL aliquots of 40mM Gall5Glc solution were added to peptide2, giving molar ratios of 1:0,1:0.2,1:0.4...1:5.6' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GGP 1.91 mM 'natural abundance' $Peptide_2 1.91 mM 'natural abundance' H2O 90 % 'natural abundance' DMSO 10 % 'natural abundance' stop_ save_ save_sample_8 _Saveframe_category sample _Sample_type solution _Details 'peptide 2 was titrated by 10 uL aliquots of 40mM Gall5Glc solution were added to peptide2, giving molar ratios of 1:0,1:0.2,1:0.4...1:5.6' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GGP 2.26 mM 'natural abundance' $Peptide_2 1.88 mM 'natural abundance' H2O 90 % 'natural abundance' DMSO 10 % 'natural abundance' stop_ save_ save_sample_9 _Saveframe_category sample _Sample_type solution _Details 'peptide 2 was titrated by 10 uL aliquots of 40mM Gall5Glc solution were added to peptide2, giving molar ratios of 1:0,1:0.2,1:0.4...1:5.6' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GGP 2.62 mM 'natural abundance' $Peptide_2 1.87 mM 'natural abundance' H2O 90 % 'natural abundance' DMSO 10 % 'natural abundance' stop_ save_ save_sample_10 _Saveframe_category sample _Sample_type solution _Details 'peptide 2 was titrated by 10 uL aliquots of 40mM Gall5Glc solution were added to peptide2, giving molar ratios of 1:0,1:0.2,1:0.4...1:5.6' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GGP 2.96 mM 'natural abundance' $Peptide_2 1.85 mM 'natural abundance' H2O 90 % 'natural abundance' DMSO 10 % 'natural abundance' stop_ save_ save_sample_11 _Saveframe_category sample _Sample_type solution _Details 'peptide 2 was titrated by 10 uL aliquots of 40mM Gall5Glc solution were added to peptide2, giving molar ratios of 1:0,1:0.2,1:0.4...1:5.6' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GGP 3.64 mM 'natural abundance' $Peptide_2 1.82 mM 'natural abundance' H2O 90 % 'natural abundance' DMSO 10 % 'natural abundance' stop_ save_ save_sample_12 _Saveframe_category sample _Sample_type solution _Details 'peptide 2 was titrated by 10 uL aliquots of 40mM Gall5Glc solution were added to peptide2, giving molar ratios of 1:0,1:0.2,1:0.4...1:5.6' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GGP 4.29 mM 'natural abundance' $Peptide_2 1.79 mM 'natural abundance' H2O 90 % 'natural abundance' DMSO 10 % 'natural abundance' stop_ save_ save_sample_13 _Saveframe_category sample _Sample_type solution _Details 'peptide 2 was titrated by 10 uL aliquots of 40mM Gall5Glc solution were added to peptide2, giving molar ratios of 1:0,1:0.2,1:0.4...1:5.6' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GGP 4.91 mM 'natural abundance' $Peptide_2 1.75 mM 'natural abundance' H2O 90 % 'natural abundance' DMSO 10 % 'natural abundance' stop_ save_ save_sample_14 _Saveframe_category sample _Sample_type solution _Details 'peptide 2 was titrated by 10 uL aliquots of 40mM Gall5Glc solution were added to peptide2, giving molar ratios of 1:0,1:0.2,1:0.4...1:5.6' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GGP 5.52 mM 'natural abundance' $Peptide_2 1.72 mM 'natural abundance' H2O 90 % 'natural abundance' DMSO 10 % 'natural abundance' stop_ save_ save_sample_15 _Saveframe_category sample _Sample_type solution _Details 'peptide 2 was titrated by 10 uL aliquots of 40mM Gall5Glc solution were added to peptide2, giving molar ratios of 1:0,1:0.2,1:0.4...1:5.6' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GGP 6.10 mM 'natural abundance' $Peptide_2 1.69 mM 'natural abundance' H2O 90 % 'natural abundance' DMSO 10 % 'natural abundance' stop_ save_ save_sample_16 _Saveframe_category sample _Sample_type solution _Details 'peptide 2 was titrated by 10 uL aliquots of 40mM Gall5Glc solution were added to peptide2, giving molar ratios of 1:0,1:0.2,1:0.4...1:5.6' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GGP 6.67 mM 'natural abundance' $Peptide_2 1.67 mM 'natural abundance' H2O 90 % 'natural abundance' DMSO 10 % 'natural abundance' stop_ save_ save_sample_17 _Saveframe_category sample _Sample_type solution _Details 'peptide 2 was titrated by 10 uL aliquots of 40mM Gall5Glc solution were added to peptide2, giving molar ratios of 1:0,1:0.2,1:0.4...1:5.6' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GGP 7.21 mM 'natural abundance' $Peptide_2 1.64 mM 'natural abundance' H2O 90 % 'natural abundance' DMSO 10 % 'natural abundance' stop_ save_ save_sample_18 _Saveframe_category sample _Sample_type solution _Details 'peptide 2 was titrated by 10 uL aliquots of 40mM Gall5Glc solution were added to peptide2, giving molar ratios of 1:0,1:0.2,1:0.4...1:5.6' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GGP 7.74 mM 'natural abundance' $Peptide_2 1.61 mM 'natural abundance' H2O 90 % 'natural abundance' DMSO 10 % 'natural abundance' stop_ save_ save_sample_19 _Saveframe_category sample _Sample_type solution _Details 'peptide 2 was titrated by 10 uL aliquots of 40mM Gall5Glc solution were added to peptide2, giving molar ratios of 1:0,1:0.2,1:0.4...1:5.6' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GGP 8.25 mM 'natural abundance' $Peptide_2 1.59 mM 'natural abundance' H2O 90 % 'natural abundance' DMSO 10 % 'natural abundance' stop_ save_ save_sample_20 _Saveframe_category sample _Sample_type solution _Details 'peptide 2 was titrated by 10 uL aliquots of 40mM Gall5Glc solution were added to peptide2, giving molar ratios of 1:0,1:0.2,1:0.4...1:5.6' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GGP 8.75 mM 'natural abundance' $Peptide_2 1.56 mM 'natural abundance' H2O 90 % 'natural abundance' DMSO 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name Felix _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_ROESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name ROESY _Sample_label $sample_7 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_3 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_4 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_5 save_ save_2D_1H-1H_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_6 save_ save_2D_1H-1H_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_7 save_ save_2D_1H-1H_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_8 save_ save_2D_1H-1H_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_9 save_ save_2D_1H-1H_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_10 save_ save_2D_1H-1H_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_11 save_ save_2D_1H-1H_TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_12 save_ save_2D_1H-1H_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_13 save_ save_2D_1H-1H_TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_14 save_ save_2D_1H-1H_TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_15 save_ save_2D_1H-1H_TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_16 save_ save_2D_1H-1H_TOCSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_17 save_ save_2D_1H-1H_TOCSY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_18 save_ save_2D_1H-1H_TOCSY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_19 save_ save_2D_1H-1H_TOCSY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_20 save_ save_2D_1H-1H_NOESY_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_17 save_ save_2D_1H-1H_NOESY_22 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_20 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 276 . K pH 3.3 . pH pressure 1 . atm stop_ save_