data_16756 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of a regulatory complex infolving the Ab1 SH3 domain, the Crk SH2 domain and a Crk-derived phosphopeptide ; _BMRB_accession_number 16756 _BMRB_flat_file_name bmr16756.str _Entry_type original _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 Donaldson Logan W. . 2 Gish Gerald . . 3 Pawson Tony . . 4 Kay Lewis E. . 5 Forman-Kay Julie D. . 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_ _Original_release_date 2010-03-24 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of a regulatory complex involving the Abl SH3 domain, the Crk SH2 domain, and a Crk-derived phosphopeptide' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12384576 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Donaldson Logan W. . 2 Gish Gerald . . 3 Pawson Tony . . 4 Kay Lewis E. . 5 Forman-Kay Julie D. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_volume 99 _Journal_issue 22 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 14053 _Page_last 14058 _Year 2002 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Abl/Crk/Crk pY221 complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Abl $Abl Crk $Crk 'Crk pY221' $Crk_pY221 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_Abl _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Abl _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 61 _Mol_residue_sequence ; DPNLFVALYDFVASGDNTLS ITKGEKLRVLGYNHNGEWCE AQTKNGQGWVPSNYITPVNS K ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 PRO 3 ASN 4 LEU 5 PHE 6 VAL 7 ALA 8 LEU 9 TYR 10 ASP 11 PHE 12 VAL 13 ALA 14 SER 15 GLY 16 ASP 17 ASN 18 THR 19 LEU 20 SER 21 ILE 22 THR 23 LYS 24 GLY 25 GLU 26 LYS 27 LEU 28 ARG 29 VAL 30 LEU 31 GLY 32 TYR 33 ASN 34 HIS 35 ASN 36 GLY 37 GLU 38 TRP 39 CYS 40 GLU 41 ALA 42 GLN 43 THR 44 LYS 45 ASN 46 GLY 47 GLN 48 GLY 49 TRP 50 VAL 51 PRO 52 SER 53 ASN 54 TYR 55 ILE 56 THR 57 PRO 58 VAL 59 ASN 60 SER 61 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-30 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 PDB 1ABO "Crystal Structure Of The Complex Of The Abl Tyrosine Kinase Sh3 Domain With 3bp-1 Synthetic Peptide" 98.36 62 100.00 100.00 4.72e-36 PDB 1ABQ "Crystal Structure Of The Unliganded Abl Tyrosine Kinase Sh3 Domain" 98.36 62 100.00 100.00 4.72e-36 PDB 1BBZ "Crystal Structure Of The Abl-Sh3 Domain Complexed With A Designed High-Affinity Peptide Ligand: Implications For Sh3-Ligand Int" 95.08 58 100.00 100.00 3.81e-34 PDB 1JU5 "Ternary Complex Of An Crk Sh2 Domain, Crk-Derived Phophopeptide, And Abl Sh3 Domain By Nmr Spectroscopy" 100.00 61 100.00 100.00 1.07e-36 PDB 1OPK "Structural Basis For The Auto-Inhibition Of C-Abl Tyrosine Kinase" 98.36 495 100.00 100.00 1.21e-33 PDB 1OPL "Structural Basis For The Auto-Inhibition Of C-Abl Tyrosine Kinase" 98.36 537 100.00 100.00 1.65e-33 PDB 2ABL "Sh3-Sh2 Domain Fragment Of Human Bcr-Abl Tyrosine Kinase" 98.36 163 100.00 100.00 8.38e-36 PDB 2FO0 "Organization Of The Sh3-Sh2 Unit In Active And Inactive Forms Of The C-Abl Tyrosine Kinase" 98.36 495 100.00 100.00 1.33e-33 PDB 2O88 "Crystal Structure Of The N114a Mutant Of Abl-Sh3 Domain Complexed With A Designed High-Affinity Peptide Ligand: Implications Fo" 95.08 58 98.28 98.28 2.78e-33 PDB 3EG0 "Crystal Structure Of The N114t Mutant Of Abl-Sh3 Domain" 98.36 63 98.33 98.33 2.29e-35 PDB 3EG1 "Crystal Structure Of The N114q Mutant Of Abl-Sh3 Domain Complexed With A Designed High-Affinity Peptide Ligand: Implications Fo" 98.36 63 98.33 98.33 2.31e-35 PDB 3EG2 "Crystal Structure Of The N114q Mutant Of Abl-Sh3 Domain" 98.36 63 98.33 98.33 2.31e-35 PDB 3EG3 "Crystal Structure Of The N114a Mutant Of Abl-sh3 Domain" 98.36 63 98.33 98.33 3.46e-35 PDB 3EGU "Crystal Structure Of The N114a Mutant Of Abl-Sh3 Domain" 98.36 63 98.33 98.33 3.46e-35 PDB 4J9D "Crystal Structure Of The N114a Mutant Of The Abl-sh3 Domain Complexed With The High Affinity Peptide P0" 98.36 63 98.33 98.33 3.46e-35 PDB 4J9E "Crystal Structure Of The N114a Mutant Of The Abl-sh3 Domain Complexed With The High Affinity Peptide P17" 98.36 63 98.33 98.33 3.46e-35 PDB 4J9F "Crystal Structure Of The Abl-sh3 Domain Complexed With The High Affinity Peptide P0" 98.36 63 100.00 100.00 4.53e-36 PDB 4J9G "Crystal Structure Of The Abl-sh3 Domain Complexed With The Designed High-affinity Peptide Ligand P7 At Ph7" 98.36 63 100.00 100.00 4.53e-36 PDB 4J9H "Crystal Structure Of The Abl-sh3 Domain Complexed With The Designed High-affinity Peptide Ligand P7 At Ph 8" 98.36 63 100.00 100.00 4.53e-36 PDB 4J9I "Crystal Structure Of The Abl-sh3 Domain Complexed With The Designed High-affinity Peptide Ligand P17" 98.36 63 100.00 100.00 4.53e-36 PDB 4JJB "Crystal Structure Of The Abl-sh3 Domain At Ph3" 98.36 63 100.00 100.00 4.53e-36 PDB 4JJC "Crystal Structure Of The Abl-sh3 Domain At Ph5" 98.36 63 100.00 100.00 4.53e-36 PDB 4JJD "Crystal Structure Of The N114a Abl-sh3 Domain Mutant At Ph4" 98.36 63 98.33 98.33 3.46e-35 DBJ BAC41088 "unnamed protein product [Mus musculus]" 98.36 1123 100.00 100.00 1.12e-33 DBJ BAD92693 "v-abl Abelson murine leukemia viral oncogene homolog 1 isoform b variant [Homo sapiens]" 98.36 1167 100.00 100.00 2.05e-33 DBJ BAG10808 "proto-oncogene tyrosine-protein kinase ABL1 [synthetic construct]" 98.36 1149 100.00 100.00 1.86e-33 EMBL CAA10376 "bcr-abl1 e14a2 chimeric protein [Homo sapiens]" 98.36 332 100.00 100.00 8.48e-35 EMBL CAA10377 "bcr-abl1 e13a2 chimeric protein [Homo sapiens]" 98.36 307 100.00 100.00 4.98e-35 EMBL CAA34438 "unnamed protein product [Homo sapiens]" 98.36 1130 100.00 100.00 1.64e-33 EMBL CAF99203 "unnamed protein product, partial [Tetraodon nigroviridis]" 98.36 1465 100.00 100.00 1.10e-33 EMBL CAM33012 "bcr-abl1 e6a2 chimeric protein [Homo sapiens]" 98.36 585 100.00 100.00 8.70e-34 GB AAA35593 "bcr/c-abl oncogene protein, partial [Homo sapiens]" 98.36 144 98.33 98.33 4.52e-34 GB AAA35697 "bcr/c-abl oncogene protein, partial [Homo sapiens]" 98.36 156 100.00 100.00 1.59e-35 GB AAA37135 "c-abl-protein type I, partial [Mus musculus domesticus]" 95.08 119 100.00 100.00 8.58e-35 GB AAA37136 "c-abl-protein type II, partial [Mus musculus domesticus]" 95.08 113 100.00 100.00 7.92e-35 GB AAA37137 "c-abl-protein type III, partial [Mus musculus domesticus]" 95.08 114 100.00 100.00 1.45e-34 PIR B24773 "protein-tyrosine kinase (EC 2.7.1.112) abl type II - mouse (fragment)" 93.44 112 100.00 100.00 3.74e-34 PIR C24773 "protein-tyrosine kinase (EC 2.7.1.112) abl type III - mouse (fragment)" 93.44 113 100.00 100.00 6.40e-34 PIR D24773 "protein-tyrosine kinase (EC 2.7.1.112) abl type IV - mouse (fragment)" 93.44 137 100.00 100.00 1.09e-33 PRF 1107272A "abl gene" 88.52 164 100.00 100.00 3.07e-31 PRF 1107272B "abl gene" 88.52 285 100.00 100.00 8.57e-31 REF NP_001094320 "tyrosine-protein kinase ABL1 [Rattus norvegicus]" 98.36 1143 100.00 100.00 1.51e-33 REF NP_001106174 "tyrosine-protein kinase ABL1 isoform a [Mus musculus]" 98.36 1142 100.00 100.00 1.14e-33 REF NP_001193789 "tyrosine-protein kinase ABL1 [Bos taurus]" 98.36 1151 100.00 100.00 1.68e-33 REF NP_001269974 "tyrosine-protein kinase ABL1 isoform c [Mus musculus]" 98.36 1118 100.00 100.00 1.13e-33 REF NP_001269975 "tyrosine-protein kinase ABL1 isoform d [Mus musculus]" 98.36 1117 100.00 100.00 1.02e-33 SP P00519 "RecName: Full=Tyrosine-protein kinase ABL1; AltName: Full=Abelson murine leukemia viral oncogene homolog 1; AltName: Full=Abels" 98.36 1130 100.00 100.00 1.64e-33 SP P00520 "RecName: Full=Tyrosine-protein kinase ABL1; AltName: Full=Abelson murine leukemia viral oncogene homolog 1; AltName: Full=Abels" 98.36 1123 100.00 100.00 1.12e-33 SP P10447 "RecName: Full=Tyrosine-protein kinase transforming protein Abl; AltName: Full=V-abl" 98.36 439 100.00 100.00 1.39e-33 TPG DAA24240 "TPA: arg tyrosine kinase-like [Bos taurus]" 98.36 1151 100.00 100.00 1.68e-33 stop_ save_ save_Crk _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Crk _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 108 _Mol_residue_sequence ; SWYWGRLSRQEAVALLQGQR HGVFLVRDSSTSPGDYVLSV SENSRVSHYIINSSGPRPPV PPSPAQPPPGVSPSRLRIGD QEFDSLPALLEFYKIHYLDT TTLIPVSR ; loop_ _Residue_seq_code _Residue_label 1 SER 2 TRP 3 TYR 4 TRP 5 GLY 6 ARG 7 LEU 8 SER 9 ARG 10 GLN 11 GLU 12 ALA 13 VAL 14 ALA 15 LEU 16 LEU 17 GLN 18 GLY 19 GLN 20 ARG 21 HIS 22 GLY 23 VAL 24 PHE 25 LEU 26 VAL 27 ARG 28 ASP 29 SER 30 SER 31 THR 32 SER 33 PRO 34 GLY 35 ASP 36 TYR 37 VAL 38 LEU 39 SER 40 VAL 41 SER 42 GLU 43 ASN 44 SER 45 ARG 46 VAL 47 SER 48 HIS 49 TYR 50 ILE 51 ILE 52 ASN 53 SER 54 SER 55 GLY 56 PRO 57 ARG 58 PRO 59 PRO 60 VAL 61 PRO 62 PRO 63 SER 64 PRO 65 ALA 66 GLN 67 PRO 68 PRO 69 PRO 70 GLY 71 VAL 72 SER 73 PRO 74 SER 75 ARG 76 LEU 77 ARG 78 ILE 79 GLY 80 ASP 81 GLN 82 GLU 83 PHE 84 ASP 85 SER 86 LEU 87 PRO 88 ALA 89 LEU 90 LEU 91 GLU 92 PHE 93 TYR 94 LYS 95 ILE 96 HIS 97 TYR 98 LEU 99 ASP 100 THR 101 THR 102 THR 103 LEU 104 ILE 105 PRO 106 VAL 107 SER 108 ARG 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 PDB 1JU5 "Ternary Complex Of An Crk Sh2 Domain, Crk-Derived Phophopeptide, And Abl Sh3 Domain By Nmr Spectroscopy" 100.93 109 99.08 99.08 7.74e-68 PDB 2DVJ "Phosphorylated Crk-Ii" 100.93 230 99.08 99.08 6.05e-67 PDB 2EYV "Sh2 Domain Of Ct10-Regulated Kinase" 100.93 124 99.08 99.08 4.35e-68 PDB 2EYY "Ct10-Regulated Kinase Isoform I" 100.93 204 99.08 99.08 1.46e-67 PDB 2EYZ "Ct10-Regulated Kinase Isoform Ii" 100.93 304 99.08 99.08 3.74e-66 DBJ BAA01505 "CRK-II [Homo sapiens]" 100.93 304 98.17 98.17 3.66e-65 DBJ BAA07924 "CRK-II [Rattus sp.]" 100.93 304 99.08 99.08 3.74e-66 DBJ BAB61871 "Picchu-236 [synthetic construct]" 100.93 716 99.08 99.08 4.14e-64 DBJ BAB61872 "Picchu-236-X [synthetic construct]" 100.93 740 99.08 99.08 3.48e-64 DBJ BAC25792 "unnamed protein product [Mus musculus]" 100.93 204 98.17 99.08 3.88e-67 GB AAB30755 "c-Crk [Mus sp.]" 100.93 304 98.17 99.08 6.71e-66 GB AAH01718 "V-crk sarcoma virus CT10 oncogene homolog (avian) [Homo sapiens]" 100.93 304 99.08 99.08 3.99e-66 GB AAH08506 "V-crk sarcoma virus CT10 oncogene homolog (avian) [Homo sapiens]" 100.93 304 99.08 99.08 3.99e-66 GB AAH09837 "V-crk sarcoma virus CT10 oncogene homolog (avian) [Homo sapiens]" 100.93 204 99.08 99.08 1.68e-67 GB AAH12216 "V-crk sarcoma virus CT10 oncogene homolog (avian) [Mus musculus]" 100.93 304 98.17 99.08 5.58e-66 PIR A46243 "epidermal growth factor-receptor-binding protein GRB-3 - mouse (fragment)" 100.93 239 97.25 98.17 4.42e-66 PIR I58394 "c-Crk - mouse" 100.93 304 98.17 99.08 6.71e-66 REF NP_001131108 "adapter molecule crk [Sus scrofa]" 100.93 304 99.08 99.08 2.92e-66 REF NP_001179263 "adapter molecule crk [Bos taurus]" 100.93 304 99.08 99.08 3.99e-66 REF NP_001264148 "adapter molecule crk isoform 1 [Mus musculus]" 100.93 204 98.17 99.08 3.88e-67 REF NP_001264150 "adapter molecule crk isoform 3 [Mus musculus]" 64.81 82 100.00 100.00 7.76e-41 REF NP_005197 "adapter molecule crk isoform b [Homo sapiens]" 100.93 204 99.08 99.08 1.68e-67 SP P46108 "RecName: Full=Adapter molecule crk; AltName: Full=Proto-oncogene c-Crk; AltName: Full=p38 [Homo sapiens]" 100.93 304 99.08 99.08 3.99e-66 SP Q63768 "RecName: Full=Adapter molecule crk; AltName: Full=Proto-oncogene c-Crk; AltName: Full=p38 [Rattus norvegicus]" 100.93 304 99.08 99.08 3.74e-66 SP Q64010 "RecName: Full=Adapter molecule crk; AltName: Full=Proto-oncogene c-Crk; AltName: Full=p38 [Mus musculus]" 100.93 304 98.17 99.08 6.71e-66 TPG DAA19004 "TPA: proto-oncogene C-crk-like [Bos taurus]" 100.93 304 99.08 99.08 3.99e-66 stop_ save_ save_Crk_pY221 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Crk_pY221 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 13 _Mol_residue_sequence EPGPYAQPSVNTK loop_ _Residue_seq_code _Residue_label 1 GLU 2 PRO 3 GLY 4 PRO 5 TYR 6 ALA 7 GLN 8 PRO 9 SER 10 VAL 11 ASN 12 THR 13 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 PDB 1ju5 . . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Abl Human 9606 Eukaryota Metazoa Homo sapiens $Crk Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $Abl 'recombinant technology' . Escherichia coli . . pET11d $Crk 'recombinant technology' . Escherichia coli BL21 DE3 na 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 $Abl 0.47 mM [U-15N] 'sodium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 1 % 'natural abundance' D2O 99 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Abl 0.47 mM [U-15N] $Crk 0.1175 mM 'natural abundance' $Crk_pY221 0.1175 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 1 % 'natural abundance' D2O 99 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Abl 0.47 mM [U-15N] $Crk 0.235 mM 'natural abundance' $Crk_pY221 0.235 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 1 % 'natural abundance' D2O 99 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Abl 0.47 mM [U-15N] $Crk 0.3525 mM 'natural abundance' $Crk_pY221 0.3525 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 1 % 'natural abundance' D2O 99 % 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Abl 0.47 mM [U-15N] $Crk 0.47 mM 'natural abundance' $Crk_pY221 0.47 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 1 % 'natural abundance' D2O 99 % 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Abl 0.47 mM [U-15N] $Crk 0.705 mM 'natural abundance' $Crk_pY221 0.705 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 1 % 'natural abundance' D2O 99 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_PIPP _Saveframe_category software _Name PIPP _Version . loop_ _Vendor _Address _Electronic_address Garrett . . stop_ loop_ _Task 'data analysis' 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_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.0 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Procheck _Saveframe_category software _Name Procheck _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Tho' . . stop_ loop_ _Task 'structure assessment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Unity Inova' _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Unity Inova' _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Unity Inova' _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_4 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_5 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_6 save_ save_NOESY-HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY-HSQC _Sample_label $sample_1 save_ save_NOESY-HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY-HSQC _Sample_label $sample_2 save_ save_NOESY-HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY-HSQC _Sample_label $sample_3 save_ save_NOESY-HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY-HSQC _Sample_label $sample_4 save_ save_NOESY-HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY-HSQC _Sample_label $sample_5 save_ save_NOESY-HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY-HSQC _Sample_label $sample_6 save_ save_TOCSY-HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-HSQC _Sample_label $sample_1 save_ save_TOCSY-HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-HSQC _Sample_label $sample_2 save_ save_TOCSY-HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-HSQC _Sample_label $sample_3 save_ save_TOCSY-HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-HSQC _Sample_label $sample_4 save_ save_TOCSY-HSQC_17 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-HSQC _Sample_label $sample_5 save_ save_TOCSY-HSQC_18 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-HSQC _Sample_label $sample_6 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 . pH pressure 1 . atm temperature 303 . K stop_ save_