data_4747 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Random Coil Chemical Shifts in Acidic 8 M Urea and Their Implementation into NMRView ; _BMRB_accession_number 4747 _BMRB_flat_file_name bmr4747.str _Entry_type original _Submission_date 2000-05-30 _Accession_date 2000-05-30 _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 Schwarzinger Stephan . . 2 Kroon Gerard J.A. . 3 Foss Ted R. . 4 Wright Peter E. . 5 Dyson 'H. Jane' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 22 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 175 "13C chemical shifts" 114 "15N chemical shifts" 20 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-16 update BMRB 'Updating non-standard residue' stop_ _Original_release_date 2015-04-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Random coil chemical shifts in acidic 8 M urea: implementation of random coil shift data in NMRView ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 20513405 _PubMed_ID 11061227 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schwarzinger Stephan . . 2 Kroon Gerard J.A. . 3 Foss Ted R. . 4 Wright Peter E. . 5 Dyson 'H. Jane' . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 18 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 43 _Page_last 48 _Year 2000 _Details . loop_ _Keyword CSI NMRView 'chemical shift' denaturant peptide 'random coil' stop_ save_ ################################## # Molecular system description # ################################## save_GGXGG _Saveframe_category molecular_system _Mol_system_name 'Ac-GGXGG-NH2 pentapeptides' _Abbreviation_common GGXGG _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Ac-GGAGG-NH2 $Ac-GGAGG-NH2 'Ac-GGC-CGG-NH2 monomer 1' $Ac-GGC-CGG-NH2 'Ac-GGC-CGG-NH2 monomer 2' $Ac-GGC-CGG-NH2 Ac-GGCGG-NH2 $Ac-GGCGG-NH2 Ac-GGDGG-NH2 $Ac-GGDGG-NH2 Ac-GGEGG-NH2 $Ac-GGEGG-NH2 Ac-GGFGG-NH2 $Ac-GGFGG-NH2 Ac-GGGGG-NH2 $Ac-GGGGG-NH2 Ac-GGHGG-NH2 $Ac-GGHGG-NH2 Ac-GGIGG-NH2 $Ac-GGIGG-NH2 Ac-GGKGG-NH2 $Ac-GGKGG-NH2 Ac-GGLGG-NH2 $Ac-GGLGG-NH2 Ac-GGMGG-NH2 $Ac-GGMGG-NH2 Ac-GGNGG-NH2 $Ac-GGNGG-NH2 Ac-GGPtGG-NH2 $Ac-GGPtGG-NH2 Ac-GGPcGG-NH2 $Ac-GGPcGG-NH2 Ac-GGQGG-NH2 $Ac-GGQGG-NH2 Ac-GGRGG-NH2 $Ac-GGRGG-NH2 Ac-GGSGG-NH2 $Ac-GGSGG-NH2 Ac-GGTGG-NH2 $Ac-GGTGG-NH2 Ac-GGVGG-NH2 $Ac-GGVGG-NH2 Ac-GGWGG-NH2 $Ac-GGWGG-NH2 Ac-GGYGG-NH2 $Ac-GGYGG-NH2 stop_ _System_molecular_weight . _System_physical_state denatured _System_oligomer_state monomer/dimer _System_paramagnetic no _System_thiol_state 'free and disulfide bound' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'Ac-GGC-CGG-NH2 monomer 1' 1 'Ac-GGC-CGG-NH2 monomer 2' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Ac-GGAGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGAGG-NH2 _Abbreviation_common Ac-GGAGG-NH2 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 7 _Mol_residue_sequence ; XGGAGGX ; loop_ _Residue_seq_code _Residue_label 1 ACE 2 GLY 3 GLY 4 ALA 5 GLY 6 GLY 7 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_Ac-GGC-CGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGC-CGG-NH2 _Abbreviation_common Ac-GGC-CGG-NH2 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . _Residue_count 7 _Mol_residue_sequence ; XGGCGGX ; loop_ _Residue_seq_code _Residue_label 1 ACE 2 GLY 3 GLY 4 CYS 5 GLY 6 GLY 7 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_Ac-GGCGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGCGG-NH2 _Abbreviation_common Ac-GGCGG-NH2 _Molecular_mass . _Mol_thiol_state 'all free' _Details . _Residue_count 7 _Mol_residue_sequence ; XGGCGGX ; loop_ _Residue_seq_code _Residue_label 1 ACE 2 GLY 3 GLY 4 CYS 5 GLY 6 GLY 7 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_Ac-GGDGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGDGG-NH2 _Abbreviation_common Ac-GGDGG-NH2 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 7 _Mol_residue_sequence ; XGGDGGX ; loop_ _Residue_seq_code _Residue_label 1 ACE 2 GLY 3 GLY 4 ASP 5 GLY 6 GLY 7 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_Ac-GGEGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGEGG-NH2 _Abbreviation_common Ac-GGEGG-NH2 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 7 _Mol_residue_sequence ; XGGEGGX ; loop_ _Residue_seq_code _Residue_label 1 ACE 2 GLY 3 GLY 4 GLU 5 GLY 6 GLY 7 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_Ac-GGFGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGFGG-NH2 _Abbreviation_common Ac-GGFGG-NH2 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 7 _Mol_residue_sequence ; XGGFGGX ; loop_ _Residue_seq_code _Residue_label 1 ACE 2 GLY 3 GLY 4 PHE 5 GLY 6 GLY 7 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_Ac-GGGGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGGGG-NH2 _Abbreviation_common Ac-GGGGG-NH2 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 7 _Mol_residue_sequence ; XGGGGGX ; loop_ _Residue_seq_code _Residue_label 1 ACE 2 GLY 3 GLY 4 GLY 5 GLY 6 GLY 7 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_Ac-GGHGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGHGG-NH2 _Abbreviation_common Ac-GGHGG-NH2 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 7 _Mol_residue_sequence ; XGGHGGX ; loop_ _Residue_seq_code _Residue_label 1 ACE 2 GLY 3 GLY 4 HIS 5 GLY 6 GLY 7 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_Ac-GGIGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGIGG-NH2 _Abbreviation_common Ac-GGIGG-NH2 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 7 _Mol_residue_sequence ; XGGIGGX ; loop_ _Residue_seq_code _Residue_label 1 ACE 2 GLY 3 GLY 4 ILE 5 GLY 6 GLY 7 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_Ac-GGKGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGKGG-NH2 _Abbreviation_common Ac-GGKGG-NH2 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 7 _Mol_residue_sequence ; XGGKGGX ; loop_ _Residue_seq_code _Residue_label 1 ACE 2 GLY 3 GLY 4 LYS 5 GLY 6 GLY 7 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_Ac-GGLGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGLGG-NH2 _Abbreviation_common Ac-GGLGG-NH2 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 7 _Mol_residue_sequence ; XGGLGGX ; loop_ _Residue_seq_code _Residue_label 1 ACE 2 GLY 3 GLY 4 LEU 5 GLY 6 GLY 7 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_Ac-GGMGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGMGG-NH2 _Abbreviation_common Ac-GGMGG-NH2 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 7 _Mol_residue_sequence ; XGGMGGX ; loop_ _Residue_seq_code _Residue_label 1 ACE 2 GLY 3 GLY 4 MET 5 GLY 6 GLY 7 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_Ac-GGNGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGNGG-NH2 _Abbreviation_common Ac-GGNGG-NH2 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 7 _Mol_residue_sequence ; XGGNGGX ; loop_ _Residue_seq_code _Residue_label 1 ACE 2 GLY 3 GLY 4 ASN 5 GLY 6 GLY 7 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_Ac-GGPtGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGPtGG-NH2 _Abbreviation_common Ac-GGPtGG-NH2 _Molecular_mass . _Mol_thiol_state 'not present' _Details 'Proline is in trans' _Residue_count 7 _Mol_residue_sequence ; XGGPGGX ; loop_ _Residue_seq_code _Residue_label 1 ACE 2 GLY 3 GLY 4 PRO 5 GLY 6 GLY 7 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_Ac-GGPcGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGPcGG-NH2 _Abbreviation_common Ac-GGPcGG-NH2 _Molecular_mass . _Mol_thiol_state 'not present' _Details 'Proline is in cis' _Residue_count 7 _Mol_residue_sequence ; XGGPGGX ; loop_ _Residue_seq_code _Residue_label 1 ACE 2 GLY 3 GLY 4 PRO 5 GLY 6 GLY 7 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_Ac-GGQGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGQGG-NH2 _Abbreviation_common Ac-GGQGG-NH2 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 7 _Mol_residue_sequence ; XGGQGGX ; loop_ _Residue_seq_code _Residue_label 1 ACE 2 GLY 3 GLY 4 GLN 5 GLY 6 GLY 7 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_Ac-GGRGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGRGG-NH2 _Abbreviation_common Ac-GGRGG-NH2 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 7 _Mol_residue_sequence ; XGGRGGX ; loop_ _Residue_seq_code _Residue_label 1 ACE 2 GLY 3 GLY 4 ARG 5 GLY 6 GLY 7 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_Ac-GGSGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGSGG-NH2 _Abbreviation_common Ac-GGSGG-NH2 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 7 _Mol_residue_sequence ; XGGSGGX ; loop_ _Residue_seq_code _Residue_label 1 ACE 2 GLY 3 GLY 4 SER 5 GLY 6 GLY 7 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_Ac-GGTGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGTGG-NH2 _Abbreviation_common Ac-GGTGG-NH2 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 7 _Mol_residue_sequence ; XGGTGGX ; loop_ _Residue_seq_code _Residue_label 1 ACE 2 GLY 3 GLY 4 THR 5 GLY 6 GLY 7 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_Ac-GGVGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGVGG-NH2 _Abbreviation_common Ac-GGVGG-NH2 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 7 _Mol_residue_sequence ; XGGVGGX ; loop_ _Residue_seq_code _Residue_label 1 ACE 2 GLY 3 GLY 4 VAL 5 GLY 6 GLY 7 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_Ac-GGWGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGWGG-NH2 _Abbreviation_common Ac-GGWGG-NH2 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 7 _Mol_residue_sequence ; XGGWGGX ; loop_ _Residue_seq_code _Residue_label 1 ACE 2 GLY 3 GLY 4 TRP 5 GLY 6 GLY 7 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_Ac-GGYGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGYGG-NH2 _Abbreviation_common Ac-GGYGG-NH2 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 7 _Mol_residue_sequence ; XGGYGGX ; loop_ _Residue_seq_code _Residue_label 1 ACE 2 GLY 3 GLY 4 TYR 5 GLY 6 GLY 7 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_ACE _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'ACETYL GROUP' _BMRB_code ACE _PDB_code ACE _Standard_residue_derivative . _Molecular_mass 44.053 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? O O O . 0 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 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 DOUB C O ? ? SING C CH3 ? ? SING C H ? ? SING CH3 H1 ? ? SING CH3 H2 ? ? SING CH3 H3 ? ? stop_ save_ save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'AMINO GROUP' _BMRB_code . _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 19 12:15:47 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 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 N HN1 ? ? SING N HN2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Ac-GGAGG-NH2 . . . . . . 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 $Ac-GGAGG-NH2 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_GGXGG _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $GGXGG . mM 20 40 . urea 8 M . . . DSS 10 mM . . . HCl 150 mM . . . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance DMX' _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_1D-1H_(watergate_and_presaturation)_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1D-1H (watergate and presaturation)' _Sample_label $sample_GGXGG save_ save_1D-13C_2 _Saveframe_category NMR_applied_experiment _Experiment_name 1D-13C _Sample_label $sample_GGXGG save_ save_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_GGXGG save_ save_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label $sample_GGXGG save_ save_15N-HSQC_(natural_abundance)_5 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-HSQC (natural abundance)' _Sample_label $sample_GGXGG save_ save_13C-HSQC_(natural_abundance)_6 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-HSQC (natural abundance)' _Sample_label $sample_GGXGG save_ save_13CO-HSQC_(natural_abundance)_7 _Saveframe_category NMR_applied_experiment _Experiment_name '13CO-HSQC (natural abundance)' _Sample_label $sample_GGXGG save_ ####################### # Sample conditions # ####################### save_conditions_GGXGG _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 2.3 0.05 n/a temperature 293 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_GGXGG _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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . . DSS N 15 'methyl protons' ppm 0.0 . 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_chemical_shift_Ac-GGAGG-NH2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '13C-HSQC (natural abundance)' stop_ loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name Ac-GGAGG-NH2 _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 . 4 ALA H H 8.35 . 1 2 . 4 ALA HA H 4.35 . 1 3 . 4 ALA HB H 1.42 . 1 4 . 4 ALA C C 178.5 . 1 5 . 4 ALA CA C 52.82 . 1 6 . 4 ALA CB C 19.26 . 1 7 . 4 ALA N N 125 . 1 8 . 7 NH2 HN1 H 7.51 . 1 9 . 7 NH2 HN2 H 7.16 . 1 stop_ save_ save_chemical_shift_Ac-GGC-CGG-NH2_monomer _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '13C-HSQC (natural abundance)' stop_ loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name 'Ac-GGC-CGG-NH2 monomer 1' _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 . 4 CYS H H 8.54 . 1 2 . 4 CYS HA H 4.76 . 1 3 . 4 CYS HB2 H 3.29 . 1 4 . 4 CYS HB3 H 3.02 . 1 5 . 4 CYS C C 175.5 . 1 6 . 4 CYS CA C 55.63 . 1 7 . 4 CYS CB C 41.22 . 1 8 . 4 CYS N N 118.7 . 1 stop_ save_ save_chemical_shift_Ac-GGCGG-NH2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '13C-HSQC (natural abundance)' stop_ loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name Ac-GGCGG-NH2 _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 . 4 CYS H H 8.44 . 1 2 . 4 CYS HA H 4.59 . 1 3 . 4 CYS HB2 H 2.98 . 1 4 . 4 CYS HB3 H 2.98 . 1 5 . 4 CYS C C 175.3 . 1 6 . 4 CYS CA C 58.63 . 1 7 . 4 CYS CB C 28.34 . 1 8 . 4 CYS N N 118.8 . 1 9 . 7 NH2 HN1 H 7.53 . 1 10 . 7 NH2 HN2 H 7.16 . 1 stop_ save_ save_chemical_shift_Ac-GGDGG-NH2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '13C-HSQC (natural abundance)' stop_ loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name Ac-GGDGG-NH2 _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 . 4 ASP H H 8.56 . 1 2 . 4 ASP HA H 4.82 . 1 3 . 4 ASP HB2 H 2.98 . 1 4 . 4 ASP HB3 H 2.91 . 1 5 . 4 ASP C C 175.9 . 1 6 . 4 ASP CA C 52.99 . 1 7 . 4 ASP CB C 38.33 . 1 8 . 4 ASP CG C 177.4 . 1 9 . 4 ASP N N 119.1 . 1 10 . 7 NH2 HN1 H 7.51 . 1 11 . 7 NH2 HN2 H 7.17 . 1 stop_ save_ save_chemical_shift_Ac-GGEGG-NH2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '13C-HSQC (natural abundance)' stop_ loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name Ac-GGEGG-NH2 _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 . 4 GLU H H 8.4 . 1 2 . 4 GLU HA H 4.42 . 1 3 . 4 GLU HB2 H 2.18 . 1 4 . 4 GLU HB3 H 2.01 . 1 5 . 4 GLU HG2 H 2.5 . 1 6 . 4 GLU HG3 H 2.5 . 1 7 . 4 GLU C C 176.8 . 1 8 . 4 GLU CA C 56.09 . 1 9 . 4 GLU CB C 28.88 . 1 10 . 4 GLU CG C 32.88 . 1 11 . 4 GLU CD C 180 . 1 12 . 4 GLU N N 120.2 . 1 13 . 7 NH2 HN1 H 7.52 . 1 14 . 7 NH2 HN2 H 7.16 . 1 stop_ save_ save_chemical_shift_Ac-GGFGG-NH2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '13C-HSQC (natural abundance)' stop_ loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name Ac-GGFGG-NH2 _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 . 4 PHE H H 8.31 . 1 2 . 4 PHE HA H 4.65 . 1 3 . 4 PHE HB2 H 3.19 . 1 4 . 4 PHE HB3 H 3.04 . 1 5 . 4 PHE HD1 H 7.28 . 1 6 . 4 PHE HE1 H 7.38 . 1 7 . 4 PHE HZ H 7.33 . 1 8 . 4 PHE HE2 H 7.38 . 1 9 . 4 PHE HD2 H 7.28 . 1 10 . 4 PHE C C 176.6 . 1 11 . 4 PHE CA C 58.09 . 1 12 . 4 PHE CB C 39.75 . 1 13 . 4 PHE CG C 139.2 . 1 14 . 4 PHE CD1 C 132 . 1 15 . 4 PHE CE1 C 131.5 . 1 16 . 4 PHE CZ C 130 . 1 17 . 4 PHE CE2 C 131.5 . 1 18 . 4 PHE CD2 C 132 . 1 19 . 4 PHE N N 120.7 . 1 20 . 7 NH2 HN1 H 7.51 . 1 21 . 7 NH2 HN2 H 7.17 . 1 stop_ save_ save_chemical_shift_Ac-GGGGG-NH2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '13C-HSQC (natural abundance)' stop_ loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name Ac-GGGGG-NH2 _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 . 4 GLY H H 8.41 . 1 2 . 4 GLY HA2 H 4.02 . 2 3 . 4 GLY C C 174.9 . 1 4 . 4 GLY CA C 45.39 . 1 5 . 4 GLY N N 107.5 . 1 6 . 7 NH2 HN1 H 7.53 . 1 7 . 7 NH2 HN2 H 7.15 . 1 stop_ save_ save_chemical_shift_Ac-GGHGG-NH2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '13C-HSQC (natural abundance)' stop_ loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name Ac-GGHGG-NH2 _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 . 4 HIS H H 8.56 . 1 2 . 4 HIS HA H 4.79 . 1 3 . 4 HIS HB2 H 3.35 . 1 4 . 4 HIS HB3 H 3.19 . 1 5 . 4 HIS HE1 H 8.61 . 1 6 . 4 HIS HD2 H 7.31 . 1 7 . 4 HIS C C 175.1 . 1 8 . 4 HIS CA C 55.39 . 1 9 . 4 HIS CB C 29.12 . 1 10 . 4 HIS CE1 C 136.4 . 1 11 . 4 HIS CD2 C 120.2 . 1 12 . 4 HIS CG C 131.4 . 1 13 . 4 HIS N N 118.1 . 1 14 . 7 NH2 HN1 H 7.55 . 1 15 . 7 NH2 HN2 H 7.17 . 1 stop_ save_ save_chemical_shift_Ac-GGIGG-NH2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '13C-HSQC (natural abundance)' stop_ loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name Ac-GGIGG-NH2 _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 . 4 ILE H H 8.17 . 1 2 . 4 ILE HA H 4.21 . 1 3 . 4 ILE HB H 1.89 . 1 4 . 4 ILE HG12 H 1.48 . 1 5 . 4 ILE HG13 H 1.19 . 1 6 . 4 ILE HG2 H 0.93 . 1 7 . 4 ILE HD1 H 0.88 . 1 8 . 4 ILE C C 177.1 . 1 9 . 4 ILE CA C 61.62 . 1 10 . 4 ILE CB C 38.91 . 1 11 . 4 ILE CG1 C 27.46 . 1 12 . 4 ILE CG2 C 17.47 . 1 13 . 4 ILE CD1 C 13.16 . 1 14 . 4 ILE N N 120.4 . 1 15 . 7 NH2 HN1 H 7.52 . 1 16 . 7 NH2 HN2 H 7.17 . 1 stop_ save_ save_chemical_shift_Ac-GGKGG-NH2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '13C-HSQC (natural abundance)' stop_ loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name Ac-GGKGG-NH2 _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 . 4 LYS H H 8.36 . 1 2 . 4 LYS HA H 4.36 . 1 3 . 4 LYS HB2 H 1.89 . 1 4 . 4 LYS HB3 H 1.77 . 1 5 . 4 LYS HG2 H 1.47 . 1 6 . 4 LYS HG3 H 1.42 . 1 7 . 4 LYS HD2 H 1.68 . 1 8 . 4 LYS HD3 H 1.68 . 1 9 . 4 LYS C C 177.4 . 1 10 . 4 LYS CA C 56.71 . 1 11 . 4 LYS CB C 33.21 . 1 12 . 4 LYS CG C 25.01 . 1 13 . 4 LYS CD C 29.33 . 1 14 . 4 LYS CE C 42.35 . 1 15 . 4 LYS N N 121.6 . 1 16 . 7 NH2 HN1 H 7.53 . 1 17 . 7 NH2 HN2 H 7.17 . 1 stop_ save_ save_chemical_shift_Ac-GGLGG-NH2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '13C-HSQC (natural abundance)' stop_ loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name Ac-GGLGG-NH2 _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 . 4 LEU H H 8.28 . 1 2 . 4 LEU HA H 4.38 . 1 3 . 4 LEU HB2 H 1.67 . 1 4 . 4 LEU HB3 H 1.62 . 1 5 . 4 LEU HG H 1.62 . 1 6 . 4 LEU HD1 H 0.93 . 1 7 . 4 LEU HD2 H 0.88 . 1 8 . 4 LEU C C 178.2 . 1 9 . 4 LEU CA C 55.47 . 1 10 . 4 LEU CB C 42.46 . 1 11 . 4 LEU CG C 27.11 . 1 12 . 4 LEU CD1 C 24.99 . 1 13 . 4 LEU CD2 C 23.32 . 1 14 . 4 LEU N N 122.4 . 1 15 . 7 NH2 HN1 H 7.52 . 1 16 . 7 NH2 HN2 H 7.17 . 1 stop_ save_ save_chemical_shift_Ac-GGMGG-NH2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '13C-HSQC (natural abundance)' stop_ loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name Ac-GGMGG-NH2 _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 . 4 MET H H 8.42 . 1 2 . 4 MET HA H 4.52 . 1 3 . 4 MET HB2 H 2.15 . 1 4 . 4 MET HB3 H 2.03 . 1 5 . 4 MET HG2 H 2.63 . 1 6 . 4 MET HG3 H 2.64 . 1 7 . 4 MET HE H 2.11 . 1 8 . 4 MET C C 177.1 . 1 9 . 4 MET CA C 55.77 . 1 10 . 4 MET CB C 32.94 . 1 11 . 4 MET CG C 32.25 . 1 12 . 4 MET CE C 16.96 . 1 13 . 4 MET N N 120.3 . 1 14 . 7 NH2 HN1 H 7.53 . 1 15 . 7 NH2 HN2 H 7.17 . 1 stop_ save_ save_chemical_shift_Ac-GGNGG-NH2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '13C-HSQC (natural abundance)' stop_ loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name Ac-GGNGG-NH2 _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 . 4 ASN H H 8.51 . 1 2 . 4 ASN HA H 4.79 . 1 3 . 4 ASN HB2 H 2.88 . 1 4 . 4 ASN HB3 H 2.81 . 1 5 . 4 ASN HD21 H 7.59 . 1 6 . 4 ASN HD22 H 7.01 . 1 7 . 4 ASN C C 176.1 . 1 8 . 4 ASN CA C 53.33 . 1 9 . 4 ASN CB C 39.09 . 1 10 . 4 ASN CG C 177.3 . 1 11 . 4 ASN N N 119 . 1 12 . 7 NH2 HN1 H 7.51 . 1 13 . 7 NH2 HN2 H 7.18 . 1 stop_ save_ save_chemical_shift_Ac-GGPtGG-NH2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '13C-HSQC (natural abundance)' stop_ loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name Ac-GGPtGG-NH2 _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 . 4 PRO HA H 4.45 . 1 2 . 4 PRO HB2 H 2.29 . 1 3 . 4 PRO HB3 H 1.99 . 1 4 . 4 PRO HG2 H 2.04 . 1 5 . 4 PRO HG3 H 2.04 . 1 6 . 4 PRO HD2 H 3.67 . 1 7 . 4 PRO HD3 H 3.61 . 1 8 . 4 PRO C C 177.8 . 1 9 . 4 PRO CA C 63.7 . 1 10 . 4 PRO CB C 32.22 . 1 11 . 4 PRO CG C 27.32 . 1 12 . 4 PRO CD C 49.81 . 1 13 . 7 NH2 HN1 H 7.5 . 1 14 . 7 NH2 HN2 H 7.17 . 1 stop_ save_ save_chemical_shift_Ac-GGPcGG-NH2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '13C-HSQC (natural abundance)' stop_ loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name Ac-GGPcGG-NH2 _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 . 4 PRO HA H 4.6 . 1 2 . 4 PRO HB2 H 2.39 . 1 3 . 4 PRO HB3 H 2.18 . 1 4 . 4 PRO HG2 H 1.95 . 1 5 . 4 PRO HG3 H 1.88 . 1 6 . 4 PRO HD2 H 3.6 . 1 7 . 4 PRO HD3 H 3.54 . 1 8 . 4 PRO CA C 63 . 1 9 . 4 PRO CB C 34.8 . 1 10 . 4 PRO CG C 24.9 . 1 11 . 4 PRO CD C 50.4 . 1 stop_ save_ save_chemical_shift_Ac-GGQGG-NH2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '13C-HSQC (natural abundance)' stop_ loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name Ac-GGQGG-NH2 _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 . 4 GLN H H 8.44 . 1 2 . 4 GLN HA H 4.38 . 1 3 . 4 GLN HB2 H 2.17 . 1 4 . 4 GLN HB3 H 2.01 . 1 5 . 4 GLN HG2 H 2.39 . 1 6 . 4 GLN HG3 H 2.39 . 1 7 . 4 GLN HE21 H 7.5 . 1 8 . 4 GLN HE22 H 6.91 . 1 9 . 4 GLN C C 176.8 . 1 10 . 4 GLN CA C 56.22 . 1 11 . 4 GLN CB C 29.53 . 1 12 . 4 GLN CG C 33.96 . 1 13 . 4 GLN CD C 180.5 . 1 14 . 4 GLN N N 120.5 . 1 15 . 7 NH2 HN1 H 7.53 . 1 16 . 7 NH2 HN2 H 7.16 . 1 stop_ save_ save_chemical_shift_Ac-GGRGG-NH2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '13C-HSQC (natural abundance)' stop_ loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name Ac-GGRGG-NH2 _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 . 4 ARG H H 8.39 . 1 2 . 4 ARG HA H 4.38 . 1 3 . 4 ARG HB2 H 1.91 . 1 4 . 4 ARG HB3 H 1.79 . 1 5 . 4 ARG HG2 H 1.68 . 1 6 . 4 ARG HG3 H 1.64 . 1 7 . 4 ARG HD2 H 3.2 . 1 8 . 4 ARG HD3 H 3.2 . 1 9 . 4 ARG HE H 7.2 . 1 10 . 4 ARG C C 177.1 . 1 11 . 4 ARG CA C 56.48 . 1 12 . 4 ARG CB C 30.93 . 1 13 . 4 ARG CG C 27.33 . 1 14 . 4 ARG CD C 43.55 . 1 15 . 4 ARG CZ C 159.7 . 1 16 . 4 ARG N N 121.2 . 1 17 . 7 NH2 HN1 H 7.53 . 1 18 . 7 NH2 HN2 H 7.17 . 1 stop_ save_ save_chemical_shift_Ac-GGSGG-NH2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '13C-HSQC (natural abundance)' stop_ loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name Ac-GGSGG-NH2 _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 . 4 SER H H 8.43 . 1 2 . 4 SER HA H 4.51 . 1 3 . 4 SER HB2 H 3.95 . 1 4 . 4 SER HB3 H 3.9 . 1 5 . 4 SER C C 175.4 . 1 6 . 4 SER CA C 58.67 . 1 7 . 4 SER CB C 64.06 . 1 8 . 4 SER N N 115.5 . 1 9 . 7 NH2 HN1 H 7.52 . 1 10 . 7 NH2 HN2 H 7.16 . 1 stop_ save_ save_chemical_shift_Ac-GGTGG-NH2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '13C-HSQC (natural abundance)' stop_ loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name Ac-GGTGG-NH2 _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 . 4 THR H H 8.25 . 1 2 . 4 THR HA H 4.43 . 1 3 . 4 THR HB H 4.33 . 1 4 . 4 THR HG2 H 1.22 . 1 5 . 4 THR C C 175.6 . 1 6 . 4 THR CA C 62.01 . 1 7 . 4 THR CB C 70.01 . 1 8 . 4 THR CG2 C 21.6 . 1 9 . 4 THR N N 112 . 1 10 . 7 NH2 HN1 H 7.53 . 1 11 . 7 NH2 HN2 H 7.16 . 1 stop_ save_ save_chemical_shift_Ac-GGVGG-NH2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '13C-HSQC (natural abundance)' stop_ loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name Ac-GGVGG-NH2 _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 . 4 VAL H H 8.16 . 1 2 . 4 VAL HA H 4.16 . 1 3 . 4 VAL HB H 2.11 . 1 4 . 4 VAL HG1 H 0.96 . 1 5 . 4 VAL HG2 H 0.96 . 1 6 . 4 VAL C C 177 . 1 7 . 4 VAL CA C 62.61 . 1 8 . 4 VAL CB C 32.82 . 1 9 . 4 VAL CG1 C 21.11 . 1 10 . 4 VAL CG2 C 20.34 . 1 11 . 4 VAL N N 119.3 . 1 12 . 7 NH2 HN1 H 7.52 . 1 13 . 7 NH2 HN2 H 7.17 . 1 stop_ save_ save_chemical_shift_Ac-GGWGG-NH2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '13C-HSQC (natural abundance)' stop_ loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name Ac-GGWGG-NH2 _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 . 4 TRP H H 8.22 . 1 2 . 4 TRP HA H 4.7 . 1 3 . 4 TRP HB2 H 3.34 . 1 4 . 4 TRP HB3 H 3.25 . 1 5 . 4 TRP HE1 H 10.63 . 1 6 . 4 TRP HD1 H 7.28 . 1 7 . 4 TRP HE3 H 7.65 . 1 8 . 4 TRP HZ3 H 7.18 . 1 9 . 4 TRP HH2 H 7.26 . 1 10 . 4 TRP HZ2 H 7.51 . 1 11 . 4 TRP C C 177.1 . 1 12 . 4 TRP CA C 57.6 . 1 13 . 4 TRP CB C 29.75 . 1 14 . 4 TRP CD1 C 127.4 . 1 15 . 4 TRP CG C 111.7 . 1 16 . 4 TRP CE3 C 122.2 . 1 17 . 4 TRP CZ3 C 124.8 . 1 18 . 4 TRP CH2 C 121.1 . 1 19 . 4 TRP CZ2 C 114.8 . 1 20 . 4 TRP CE2 C 139 . 1 21 . 4 TRP CD2 C 129.6 . 1 22 . 4 TRP N N 122.1 . 1 23 . 7 NH2 HN1 H 7.44 . 1 24 . 7 NH2 HN2 H 7.14 . 1 stop_ save_ save_chemical_shift_Ac-GGYGG-NH2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '13C-HSQC (natural abundance)' stop_ loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name Ac-GGYGG-NH2 _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 . 4 TYR H H 8.26 . 1 2 . 4 TYR HA H 4.58 . 1 3 . 4 TYR HB2 H 3.09 . 1 4 . 4 TYR HB3 H 2.97 . 1 5 . 4 TYR HD1 H 7.15 . 1 6 . 4 TYR HE1 H 6.86 . 1 7 . 4 TYR HE2 H 6.86 . 1 8 . 4 TYR HD2 H 7.15 . 1 9 . 4 TYR C C 176.7 . 1 10 . 4 TYR CA C 58.28 . 1 11 . 4 TYR CB C 38.94 . 1 12 . 4 TYR CG C 130.8 . 1 13 . 4 TYR CD1 C 133.3 . 1 14 . 4 TYR CE1 C 118.3 . 1 15 . 4 TYR CZ C 157.5 . 1 16 . 4 TYR CE2 C 118.3 . 1 17 . 4 TYR CD2 C 133.3 . 1 18 . 4 TYR N N 120.9 . 1 19 . 7 NH2 HN1 H 7.5 . 1 20 . 7 NH2 HN2 H 7.17 . 1 stop_ save_