data_16755 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Complement assembly of two fragments of the streptococcal protein G B1 domain in aqueous solution ; _BMRB_accession_number 16755 _BMRB_flat_file_name bmr16755.str _Entry_type new _Submission_date 2010-03-03 _Accession_date 2010-03-03 _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 Kobayashi Naohiro . . 2 Honda Shinya . . 3 Yoshii Hirofumi . . 4 Uedaira Hatsuho . . 5 Munekata Eisuke . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count binding_constants 1 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-03-24 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Complement assembly of two fragments of the streptococcal protein G B1 domain in aqueous solution' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 7789539 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kobayashi Naohiro . . 2 Honda Shinya . . 3 Yoshii Hirofumi . . 4 Uedaira Hatsuho . . 5 Munekata Eisuke . . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_volume 366 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 99 _Page_last 103 _Year 1995 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'N40 C16 complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label N40 $N40 C16 $C16 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_N40 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common N40 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 40 _Mol_residue_sequence ; DTYKLILNGKTLKGETTTEA VDAATAEKVFKQYANDNGVD ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 THR 3 TYR 4 LYS 5 LEU 6 ILE 7 LEU 8 ASN 9 GLY 10 LYS 11 THR 12 LEU 13 LYS 14 GLY 15 GLU 16 THR 17 THR 18 THR 19 GLU 20 ALA 21 VAL 22 ASP 23 ALA 24 ALA 25 THR 26 ALA 27 GLU 28 LYS 29 VAL 30 PHE 31 LYS 32 GLN 33 TYR 34 ALA 35 ASN 36 ASP 37 ASN 38 GLY 39 VAL 40 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-07 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 BMRB 15156 GB1 95.00 56 100.00 100.00 1.61e-16 BMRB 15380 GB1 95.00 56 100.00 100.00 1.61e-16 BMRB 16053 entity 95.00 141 97.37 97.37 2.51e-13 BMRB 16444 SC35 95.00 158 100.00 100.00 4.91e-16 BMRB 16627 Protein_GB1_(2Q6I) 95.00 56 100.00 100.00 1.61e-16 BMRB 16873 GB1 95.00 56 100.00 100.00 1.61e-16 BMRB 16882 "Ubiquitin-Binding Motif" 95.00 108 100.00 100.00 3.37e-16 BMRB 16958 ZCCHC9 95.00 164 100.00 100.00 3.67e-16 BMRB 17810 entity 95.00 56 100.00 100.00 1.61e-16 BMRB 18397 GB1 95.00 56 100.00 100.00 1.61e-16 BMRB 19394 GB1-UBM1 95.00 106 100.00 100.00 3.03e-16 BMRB 26630 Protein_G_Domain_Beta-1_Wild_Type 97.50 64 100.00 100.00 2.08e-17 PDB 1GB1 "A Novel, Highly Stable Fold Of The Immunoglobulin Binding Domain Of Streptococcal Protein G" 97.50 56 100.00 100.00 4.57e-17 PDB 1IBX "Nmr Structure Of Dff40 And Dff45 N-Terminal Domain Complex" 95.00 145 100.00 100.00 5.16e-16 PDB 1PGA "Two Crystal Structures Of The B1 Immunoglobulin-Binding Domain Of Streptococcal Protein G And Comparison With Nmr" 97.50 56 100.00 100.00 4.57e-17 PDB 1PGB "Two Crystal Structures Of The B1 Immunoglobulin-Binding Domain Of Streptoccocal Protein G And Comparison With Nmr" 97.50 56 100.00 100.00 4.57e-17 PDB 1PN5 "Nmr Structure Of The Nalp1 Pyrin Domain (Pyd)" 95.00 159 100.00 100.00 2.84e-16 PDB 2CWB "Solution Structure Of The Ubiquitin-Associated Domain Of Human Bmsc-Ubp And Its Complex With Ubiquitin" 95.00 108 97.37 97.37 1.95e-15 PDB 2DEN "Solution Structure Of The Ubiquitin-Associated Domain Of Human Bmsc-Ubp And Its Complex With Ubiquitin" 95.00 108 97.37 97.37 1.95e-15 PDB 2GB1 "A Novel, Highly Stable Fold Of The Immunoglobulin Binding Domain Of Streptococcal Protein G" 97.50 56 100.00 100.00 4.57e-17 PDB 2GI9 "Backbone Conformational Constraints In A Microcrystalline U- 15n-Labeled Protein By 3d Dipolar-Shift Solid-State Nmr Spectrosco" 95.00 56 100.00 100.00 1.61e-16 PDB 2I2Y "Solution Structure Of The Rrm Of Srp20 Bound To The Rna Cauc" 95.00 150 100.00 100.00 9.03e-16 PDB 2I38 "Solution Structure Of The Rrm Of Srp20" 95.00 150 100.00 100.00 9.03e-16 PDB 2J52 "Solution Structure Of Gb1 Domain Protein G And Low And High Pressure." 97.50 56 100.00 100.00 4.33e-17 PDB 2J53 "Solution Structure Of Gb1 Domain Protein G And Low And High Pressure" 97.50 56 100.00 100.00 4.33e-17 PDB 2JSV "Dipole Tensor-Based Refinement For Atomic-Resolution Structure Determination Of A Nanocrystalline Protein By Solid-State Nmr Sp" 95.00 56 100.00 100.00 1.61e-16 PDB 2JU6 "Solid-State Protein Structure Determination With Proton- Detected Triple Resonance 3d Magic-Angle Spinning Nmr Spectroscopy" 95.00 56 100.00 100.00 1.61e-16 PDB 2K0P "Determination Of A Protein Structure In The Solid State From Nmr Chemical Shifts" 95.00 56 100.00 100.00 1.61e-16 PDB 2KBT "Attachment Of An Nmr-Invisible Solubility Enhancement Tag (Inset) Using A Sortase-Mediated Protein Ligation Method" 97.50 142 100.00 100.00 1.04e-16 PDB 2KHU "Solution Structure Of The Ubiquitin-Binding Motif Of Human Polymerase Iota" 95.00 108 100.00 100.00 3.37e-16 PDB 2KHW "Solution Structure Of The Human Polymerase Iota Ubm2- Ubiquitin Complex" 95.00 108 100.00 100.00 3.37e-16 PDB 2KLK "Solution Structure Of Gb1 A34f Mutant With Rdc And Saxs" 95.00 56 97.37 97.37 1.42e-15 PDB 2KN4 "The Structure Of The Rrm Domain Of Sc35" 95.00 158 100.00 100.00 4.91e-16 PDB 2KQ4 "Atomic Resolution Protein Structure Determination By Three- Dimensional Transferred Echo Double Resonance Solid-State Nuclear M" 95.00 56 100.00 100.00 1.61e-16 PDB 2KWD "Supramolecular Protein Structure Determination By Site-Speci Range Intermolecular Solid State Nmr Spectroscopy" 95.00 56 100.00 100.00 1.61e-16 PDB 2LGI "Atomic Resolution Protein Structures Using Nmr Chemical Shift Tensors" 95.00 56 100.00 100.00 1.61e-16 PDB 2MBB "Solution Structure Of The Human Polymerase Iota Ubm1-ubiquitin Complex" 95.00 106 100.00 100.00 3.03e-16 PDB 2PLP "Ultra High Resolution Backbone Conformation Of Protein Gb1 From Residual Dipolar Couplings Alone" 97.50 54 100.00 100.00 5.33e-17 PDB 2QMT "Crystal Polymorphism Of Protein Gb1 Examined By Solid-State Nmr And X-Ray Diffraction" 95.00 56 100.00 100.00 1.61e-16 PDB 2RMM "Solution Structure Of Gb1 A34f Mutant" 95.00 56 97.37 97.37 1.42e-15 PDB 2RPV "Solution Structure Of Gb1 With Lbt Probe" 95.00 75 97.37 97.37 5.34e-15 PDB 3GB1 "Structures Of B1 Domain Of Streptococcal Protein G" 97.50 56 100.00 100.00 4.57e-17 PDB 3MP9 "Structure Of Streptococcal Protein G B1 Domain At Ph 3.0" 100.00 64 100.00 100.00 3.48e-18 PDB 3UI3 "Structural And Biochemical Characterization Of Hp0315 From Helicobacter Pylori As A Vapd Protein With An Endoribonuclease Activ" 95.00 160 100.00 100.00 8.90e-16 PDB 4KGS "Backbone Modifications In The Protein Gb1 Loops: Beta-3-val21, Beta-3- Asp40" 97.50 57 97.44 97.44 3.65e-16 PDB 4Q0C "3.1 A Resolution Crystal Structure Of The B. Pertussis Bvgs Periplasmic Domain" 95.00 584 97.37 97.37 9.87e-14 GB AAA26599 "BBM3XM [Staphylococcus xylosus]" 65.00 573 100.00 100.00 4.20e-06 GB AAA26600 "BBXM [Staphylococcus xylosus]" 65.00 492 100.00 100.00 4.42e-06 GB AAY41168 "protein G/SspDnaE fusion protein [Expression vector pJJDuet30]" 95.00 201 100.00 100.00 9.39e-16 stop_ save_ save_C16 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common C16 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 16 _Mol_residue_sequence GEWTYDDATKTFTVTE loop_ _Residue_seq_code _Residue_label 1 GLY 2 GLU 3 TRP 4 THR 5 TYR 6 ASP 7 ASP 8 ALA 9 THR 10 LYS 11 THR 12 PHE 13 THR 14 VAL 15 THR 16 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 BMRB 15156 GB1 100.00 56 100.00 100.00 2.17e-01 BMRB 15380 GB1 100.00 56 100.00 100.00 2.17e-01 BMRB 16053 entity 100.00 141 100.00 100.00 4.75e-01 BMRB 1639 "IgG Fc region-binding protein" 100.00 64 100.00 100.00 2.40e-01 BMRB 16444 SC35 100.00 158 100.00 100.00 2.98e-01 BMRB 16627 Protein_GB1_(2Q6I) 100.00 56 100.00 100.00 2.17e-01 BMRB 16670 NALP1_PYD 100.00 159 100.00 100.00 2.53e-01 BMRB 16873 GB1 100.00 56 100.00 100.00 2.17e-01 BMRB 16882 "Ubiquitin-Binding Motif" 100.00 108 100.00 100.00 2.00e-01 BMRB 16958 ZCCHC9 100.00 164 100.00 100.00 2.41e-01 BMRB 17810 entity 100.00 56 100.00 100.00 2.17e-01 BMRB 18397 GB1 100.00 56 100.00 100.00 2.17e-01 BMRB 19394 GB1-UBM1 100.00 106 100.00 100.00 1.35e-01 BMRB 5151 protein_G 100.00 57 100.00 100.00 2.48e-01 BMRB 5569 GB1 100.00 56 100.00 100.00 2.35e-01 BMRB 5654 pG 100.00 56 100.00 100.00 2.40e-01 BMRB 5875 GB1_monomer 100.00 56 100.00 100.00 2.22e-01 BMRB 6280 dsRBD12 100.00 294 100.00 100.00 4.87e-02 BMRB 6988 HGB1-UBA 100.00 108 100.00 100.00 1.29e-01 BMRB 7280 GB1 100.00 58 100.00 100.00 2.32e-01 PDB 1EM7 "Helix Variant Of The B1 Domain From Streptococcal Protein G" 100.00 56 100.00 100.00 2.76e-01 PDB 1FCC "Crystal Structure Of The C2 Fragment Of Streptococcal Protein G In Complex With The Fc Domain Of Human Igg" 100.00 56 100.00 100.00 2.60e-01 PDB 1FD6 "Delta0: A Computationally Designed Core Variant Of The B1 Domain Of Streptococcal Protein G" 100.00 57 100.00 100.00 2.48e-01 PDB 1GB1 "A Novel, Highly Stable Fold Of The Immunoglobulin Binding Domain Of Streptococcal Protein G" 100.00 56 100.00 100.00 2.35e-01 PDB 1GB4 "Hyperthermophilic Variant Of The B1 Domain From Streptococcal Protein G, Nmr, 47 Structures" 100.00 57 100.00 100.00 1.97e-01 PDB 1IBX "Nmr Structure Of Dff40 And Dff45 N-Terminal Domain Complex" 100.00 145 100.00 100.00 2.63e-01 PDB 1MPE "Ensemble Of 20 Structures Of The Tetrameric Mutant Of The B1 Domain Of Streptococcal Protein G" 100.00 56 100.00 100.00 2.40e-01 PDB 1MVK "X-ray Structure Of The Tetrameric Mutant Of The B1 Domain Of Streptococcal Protein G" 100.00 56 100.00 100.00 2.40e-01 PDB 1PGA "Two Crystal Structures Of The B1 Immunoglobulin-Binding Domain Of Streptococcal Protein G And Comparison With Nmr" 100.00 56 100.00 100.00 2.35e-01 PDB 1PGB "Two Crystal Structures Of The B1 Immunoglobulin-Binding Domain Of Streptoccocal Protein G And Comparison With Nmr" 100.00 56 100.00 100.00 2.35e-01 PDB 1PN5 "Nmr Structure Of The Nalp1 Pyrin Domain (Pyd)" 100.00 159 100.00 100.00 2.53e-01 PDB 1Q10 "Ensemble Of 40 Structures Of The Dimeric Mutant Of The B1 Domain Of Streptococcal Protein G" 100.00 56 100.00 100.00 2.22e-01 PDB 1QKZ "Fab Fragment (Mn14c11.6) In Complex With A Peptide Antigen Derived From Neisseria Meningitidis P1.7 Serosubtype Antigen And Dom" 100.00 64 100.00 100.00 2.26e-01 PDB 1UWX "P1.2 Serosubtype Antigen Derived From N. Meningitidis Pora In Complex With Fab Fragment" 100.00 63 100.00 100.00 2.37e-01 PDB 2CWB "Solution Structure Of The Ubiquitin-Associated Domain Of Human Bmsc-Ubp And Its Complex With Ubiquitin" 100.00 108 100.00 100.00 1.29e-01 PDB 2DEN "Solution Structure Of The Ubiquitin-Associated Domain Of Human Bmsc-Ubp And Its Complex With Ubiquitin" 100.00 108 100.00 100.00 1.29e-01 PDB 2GB1 "A Novel, Highly Stable Fold Of The Immunoglobulin Binding Domain Of Streptococcal Protein G" 100.00 56 100.00 100.00 2.35e-01 PDB 2GI9 "Backbone Conformational Constraints In A Microcrystalline U- 15n-Labeled Protein By 3d Dipolar-Shift Solid-State Nmr Spectrosco" 100.00 56 100.00 100.00 2.17e-01 PDB 2I2Y "Solution Structure Of The Rrm Of Srp20 Bound To The Rna Cauc" 100.00 150 100.00 100.00 3.13e-01 PDB 2I38 "Solution Structure Of The Rrm Of Srp20" 100.00 150 100.00 100.00 3.23e-01 PDB 2IGG "Determination Of The Solution Structures Of Domains Ii And Iii Of Protein G From Streptococcus By 1h Nmr" 100.00 64 100.00 100.00 2.40e-01 PDB 2JSV "Dipole Tensor-Based Refinement For Atomic-Resolution Structure Determination Of A Nanocrystalline Protein By Solid-State Nmr Sp" 100.00 56 100.00 100.00 2.17e-01 PDB 2JU6 "Solid-State Protein Structure Determination With Proton- Detected Triple Resonance 3d Magic-Angle Spinning Nmr Spectroscopy" 100.00 56 100.00 100.00 2.17e-01 PDB 2K0P "Determination Of A Protein Structure In The Solid State From Nmr Chemical Shifts" 100.00 56 100.00 100.00 2.17e-01 PDB 2KBT "Attachment Of An Nmr-Invisible Solubility Enhancement Tag (Inset) Using A Sortase-Mediated Protein Ligation Method" 100.00 142 100.00 100.00 4.88e-01 PDB 2KHU "Solution Structure Of The Ubiquitin-Binding Motif Of Human Polymerase Iota" 100.00 108 100.00 100.00 2.00e-01 PDB 2KHW "Solution Structure Of The Human Polymerase Iota Ubm2- Ubiquitin Complex" 100.00 108 100.00 100.00 2.00e-01 PDB 2KLK "Solution Structure Of Gb1 A34f Mutant With Rdc And Saxs" 100.00 56 100.00 100.00 2.40e-01 PDB 2KN4 "The Structure Of The Rrm Domain Of Sc35" 100.00 158 100.00 100.00 2.98e-01 PDB 2KQ4 "Atomic Resolution Protein Structure Determination By Three- Dimensional Transferred Echo Double Resonance Solid-State Nuclear M" 100.00 56 100.00 100.00 2.17e-01 PDB 2KWD "Supramolecular Protein Structure Determination By Site-Speci Range Intermolecular Solid State Nmr Spectroscopy" 100.00 56 100.00 100.00 2.17e-01 PDB 2LGI "Atomic Resolution Protein Structures Using Nmr Chemical Shift Tensors" 100.00 56 100.00 100.00 2.17e-01 PDB 2MBB "Solution Structure Of The Human Polymerase Iota Ubm1-ubiquitin Complex" 100.00 106 100.00 100.00 1.35e-01 PDB 2ON8 "Gbeta1 Stabilization By In Vitro Evolution And Computational Design" 100.00 56 100.00 100.00 1.68e-01 PDB 2ONQ "Gbeta1 Stabilization By In Vitro Evolution And Computational Design" 100.00 56 100.00 100.00 1.87e-01 PDB 2PLP "Ultra High Resolution Backbone Conformation Of Protein Gb1 From Residual Dipolar Couplings Alone" 93.75 54 100.00 100.00 1.10e+00 PDB 2QMT "Crystal Polymorphism Of Protein Gb1 Examined By Solid-State Nmr And X-Ray Diffraction" 100.00 56 100.00 100.00 2.17e-01 PDB 2RMM "Solution Structure Of Gb1 A34f Mutant" 100.00 56 100.00 100.00 2.40e-01 PDB 2RPV "Solution Structure Of Gb1 With Lbt Probe" 100.00 75 100.00 100.00 2.53e-01 PDB 3FIL "Structural And Energetic Determinants For Hyperstable Variants Of Gb1 Obtained From In-Vitro Evolution" 100.00 56 100.00 100.00 1.73e-01 PDB 3GB1 "Structures Of B1 Domain Of Streptococcal Protein G" 100.00 56 100.00 100.00 2.35e-01 PDB 3MP9 "Structure Of Streptococcal Protein G B1 Domain At Ph 3.0" 100.00 64 100.00 100.00 1.70e-01 PDB 3U2S "Crystal Structure Of Pg9 Fab In Complex With V1v2 Region From Hiv-1 Strain Zm109" 100.00 124 100.00 100.00 1.37e-01 PDB 3U4E "Crystal Structure Of Pg9 Fab In Complex With V1v2 Region From Hiv-1 Strain Cap45" 100.00 124 100.00 100.00 1.52e-01 PDB 3UI3 "Structural And Biochemical Characterization Of Hp0315 From Helicobacter Pylori As A Vapd Protein With An Endoribonuclease Activ" 100.00 160 100.00 100.00 3.69e-01 PDB 3V3X "Nitroxide Spin Labels In Protein Gb1: N8/k28 Double Mutant" 100.00 56 100.00 100.00 2.40e-01 PDB 4DQO "Crystal Structure Of Pg16 Fab In Complex With V1v2 Region From Hiv-1 Strain Zm109" 100.00 124 100.00 100.00 1.37e-01 PDB 4KGR "Backbone Modifications In The Protein Gb1 Helix: Beta-3-ala24, Beta-3- Lys28, Beta-3-lys31, Beta-3-asn35" 100.00 57 100.00 100.00 3.21e-01 PDB 4KGS "Backbone Modifications In The Protein Gb1 Loops: Beta-3-val21, Beta-3- Asp40" 100.00 57 100.00 100.00 2.63e-01 PDB 4OZA "Backbone Modifications In The Protein Gb1 Helix: Beta-3-ala24, Beta-3- Lys28, Beta-3-gln32, Beta-3-asp36" 100.00 57 100.00 100.00 2.96e-01 PDB 4OZB "Backbone Modifications In The Protein Gb1 Helix: Beta-acpc24, Beta-3- Lys28, Beta-3-lys31, Beta-acpc35" 100.00 57 100.00 100.00 3.21e-01 PDB 4OZC "Backbone Modifications In The Protein Gb1 Helix And Loops: Beta- Acpc21, Beta-acpc24, Beta-3-lys28, Beta-3-lys31, Beta-acpc35, " 100.00 57 100.00 100.00 3.30e-01 EMBL CAA37410 "Protein G' [Streptococcus sp. 'group G']" 100.00 185 100.00 100.00 9.14e-01 GB AAA03280 "protein LG, partial [Finegoldia magna]" 100.00 455 100.00 100.00 1.07e+00 GB AHW57457 "GB1-CMTI-III [synthetic construct]" 100.00 107 100.00 100.00 1.09e-01 PIR A45063 "immunoglobulin-binding protein LG - Peptostreptococcus magnus [Finegoldia magna]" 100.00 455 100.00 100.00 1.07e+00 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $C16 Streptococcus 1301 Bacteria . Streptococcus . $N40 Streptococcus 1301 Bacteria . Streptococcus . 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 $N40 'chemical synthesis' . . . . . $C16 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $N40 1.8 mM 'natural abundance' $C16 1.8 mM 'natural abundance' 'phosphate buffer' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_MOLSCRIPT _Saveframe_category software _Name MOLSCRIPT _Version . loop_ _Vendor _Address _Electronic_address 'Kraulis, 1991' . . stop_ loop_ _Task visualization stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AM _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_HOHAHA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HOHAHA' _Sample_label $sample_1 save_ save_2D_ROESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D ROESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 5.5 . pH pressure 1 . atm stop_ save_