data_16612 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solid-state NMR structure of the M2 transmembrane peptide of the influenza A virus in DMPC lipid bilayers bound to deuterated amantadine ; _BMRB_accession_number 16612 _BMRB_flat_file_name bmr16612.str _Entry_type new _Submission_date 2009-11-18 _Accession_date 2009-11-18 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Solid-state NMR structure of the M2 transmembrane peptide of the influenza A virus in DMPC lipid bilayers bound to deuterated amantadine. Distance restraints were obtained from 2H-13C REDOR from the 2H amantadine drug to a 13C labeled M2-TM in DMPC bilayers.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cady Sarah D. . 2 Schmidt-Rohr Klaus . . 3 Wang Jun . . 4 Soto Cinque . . 5 DeGrado William F. . 6 Hong Mei . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 29 "15N chemical shifts" 7 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-02-08 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of the amantadine binding site of influenza M2 proton channels in lipid bilayers.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20130653 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cady Sarah D. . 2 Schmidt-Rohr Klaus . . 3 Wang Jun . . 4 Soto Cinque S. . 5 Degrado William F. . 6 Hong Mei . . stop_ _Journal_abbreviation Nature _Journal_name_full Nature _Journal_volume 463 _Journal_issue 7281 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 689 _Page_last 692 _Year 2010 _Details . loop_ _Keyword 'influenza A' M2 amantadine 'lipid bilayer' 'solid-state NMR' REDOR deuterium stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name M2-TM_amt _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label M2-TM_tetramer_monomer1 $M2-TM M2-TM_tetramer_monomer2 $M2-TM M2-TM_tetramer_monomer3 $M2-TM M2-TM_tetramer_monomer4 $M2-TM Amantadine $308 stop_ _System_molecular_weight 11110 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'proton channel' stop_ _Database_query_date . _Details 'amantadine-complexed M2-TM tetramer in DMPC bilayers' save_ ######################## # Monomeric polymers # ######################## save_M2-TM _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common M2-TM _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'proton channel' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 25 _Mol_residue_sequence ; SSDPLVVAASIIGILHLILW ILDRL ; loop_ _Residue_seq_code _Residue_label 1 SER 2 SER 3 ASP 4 PRO 5 LEU 6 VAL 7 VAL 8 ALA 9 ALA 10 SER 11 ILE 12 ILE 13 GLY 14 ILE 15 LEU 16 HIS 17 LEU 18 ILE 19 LEU 20 TRP 21 ILE 22 LEU 23 ASP 24 ARG 25 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-18 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 25234 entity_1 100.00 31 100.00 100.00 6.39e-06 PDB 1MP6 "Structure Of The Transmembrane Region Of The M2 Protein H+ Channel By Solid State Nmr Spectroscopy" 100.00 25 100.00 100.00 1.06e-05 PDB 1NYJ "The Closed State Structure Of M2 Protein H+ Channel By Solid State Nmr Spectroscopy" 100.00 25 100.00 100.00 1.06e-05 PDB 2H95 "Structure Of The Amantadine-Blocked Influenza A M2 Proton Channel Trans-Membrane Domain By Solid-State Nmr Spectroscopy" 72.00 18 100.00 100.00 3.62e+00 PDB 2KQT "Solid-State Nmr Structure Of The M2 Transmembrane Peptide Of The Influenza A Virus In Dmpc Lipid Bilayers Bound To Deuterated A" 100.00 25 100.00 100.00 1.06e-05 PDB 2L0J "Solid State Nmr Structure Of The M2 Proton Channel From Influenza A Virus In Hydrated Lipid Bilayer" 100.00 44 100.00 100.00 3.80e-06 PDB 2RLF "Proton Channel M2 From Influenza A In Complex With Inhibitor Rimantadine" 100.00 43 100.00 100.00 4.34e-06 PDB 4QK7 "Influenza A M2 Wild Type Tm Domain At High Ph In The Lipidic Cubic Phase Under Cryo Diffraction Conditions" 100.00 27 100.00 100.00 1.06e-05 PDB 4QKC "Influenza A M2 Wild Type Tm Domain At Low Ph In The Lipidic Cubic Phase Under Cryo Diffraction Conditions" 100.00 27 100.00 100.00 1.06e-05 PDB 4QKL "Influenza A M2 Wild Type Tm Domain At High Ph In The Lipidic Cubic Phase Under Room Temperature Diffraction Conditions" 100.00 27 100.00 100.00 1.06e-05 PDB 4QKM "Influenza A M2 Wild Type Tm Domain At Low Ph In The Lipidic Cubic Phase Under Room Temperature Diffraction Conditions" 100.00 27 100.00 100.00 1.06e-05 DBJ BAB39517 "membrane ion channel [Influenza A virus (A/parakeet/Chiba/1/97(H9N2))]" 100.00 97 100.00 100.00 2.38e-07 DBJ BAB39519 "membrane ion channel [Influenza A virus (A/parakeet/Narita/92A/98(H9N2))]" 100.00 97 100.00 100.00 2.38e-07 DBJ BAD02354 "matrix protein 2 [Influenza A virus (A/Yokohama/22/2002(H1N2))]" 100.00 97 100.00 100.00 3.53e-06 DBJ BAD02364 "matrix protein 2 [Influenza A virus (A/Yokohama/47/2002(H1N2))]" 100.00 97 100.00 100.00 3.53e-06 DBJ BAD89308 "membrane ion channel [Influenza A virus (A/chicken/Yamaguchi/7/2004(H5N1))]" 100.00 97 100.00 100.00 4.59e-07 EMBL CAA30887 "M2 protein [Influenza A virus (A/Port Chalmers/1/1973-mouse adapted(H3N2))]" 100.00 97 100.00 100.00 3.98e-06 EMBL CAA30889 "M2 protein [Influenza A virus (A/FW/1/1950(H1N1))]" 100.00 97 100.00 100.00 3.98e-06 EMBL CAA30891 "M2 protein [Influenza A virus (A/Port Chalmers/1/1973(H3N2))]" 100.00 97 100.00 100.00 3.98e-06 EMBL CAA30893 "M2 protein [Influenza A virus (A/Singapore/1/1957(H2N2))]" 100.00 97 100.00 100.00 3.90e-06 EMBL CAA41929 "M2 matrix protein [Influenza A virus (A/nt/60/1968(H3N2))]" 100.00 97 100.00 100.00 3.98e-06 GB AAA19192 "transmembrane protein [Influenza A virus (A/Leningrad/134/1957(H2N2))]" 100.00 97 100.00 100.00 1.82e-07 GB AAA19194 "transmembrane protein [Influenza A virus (A/Leningrad/134/17/1957(H2N2))]" 100.00 97 100.00 100.00 1.70e-07 GB AAA19196 "transmembrane protein [Influenza A virus (A/Leningrad/134/47/1957(H2N2))]" 100.00 97 100.00 100.00 1.70e-07 GB AAA43091 "M2 protein [Influenza A virus (A/Bangkok/1/1979(H3N2))]" 100.00 97 100.00 100.00 3.11e-07 GB AAA43276 "membrane protein M2 [Influenza A virus (A/Aichi/2/1968(H3N2))]" 100.00 97 100.00 100.00 3.98e-06 PIR JN0393 "matrix protein M2 - influenza A virus (strain A/USSR/90/77 [H1N1]) [Influenza A virus]" 100.00 97 100.00 100.00 4.36e-07 PIR MMIV2 "matrix protein M2 - influenza A virus [Influenza A virus]" 100.00 97 100.00 100.00 3.98e-06 PIR S04057 "matrix protein M2 - influenza A virus (strain FW/1/50) [Influenza A virus]" 100.00 97 100.00 100.00 3.98e-06 PIR S04061 "matrix protein M2 - influenza A virus (strain Singapore/1/ 57) [Influenza A virus]" 100.00 97 100.00 100.00 3.90e-06 PIR S14617 "matrix protein M2 - unidentified influenza virus [unidentified influenza virus]" 100.00 97 100.00 100.00 3.98e-06 REF NP_859035 "matrix protein 2 [Influenza A virus (A/Hong Kong/1073/99(H9N2))]" 100.00 97 100.00 100.00 1.64e-07 REF YP_308670 "matrix protein 2 [Influenza A virus (A/goose/Guangdong/1/1996(H5N1))]" 100.00 97 100.00 100.00 2.64e-07 REF YP_308840 "matrix protein 2 [Influenza A virus (A/New York/392/2004(H3N2))]" 100.00 97 100.00 100.00 3.87e-06 SP A4GBX8 "RecName: Full=Matrix protein 2" 100.00 97 100.00 100.00 4.36e-07 SP A4GCH6 "RecName: Full=Matrix protein 2" 100.00 97 100.00 100.00 4.41e-06 SP A4GCJ8 "RecName: Full=Matrix protein 2" 100.00 97 100.00 100.00 4.41e-06 SP A4GCK9 "RecName: Full=Matrix protein 2" 100.00 97 100.00 100.00 3.98e-06 SP A4U7A7 "RecName: Full=Matrix protein 2" 100.00 97 100.00 100.00 3.98e-06 stop_ save_ ############# # Ligands # ############# save_308 _Saveframe_category ligand _Mol_type non-polymer _Name_common "308 ((3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-amine)" _BMRB_code . _PDB_code 308 _Molecular_mass 151.249 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 12:14:38 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N1 N1 N . 0 . ? C10 C10 C . 0 . ? C7 C7 C . 0 . ? C1 C1 C . 0 . ? C8 C8 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C4 C4 C . 0 . ? C9 C9 C . 0 . ? C3 C3 C . 0 . ? C2 C2 C . 0 . ? HN1 HN1 H . 0 . ? HN1A HN1A H . 0 . ? H7 H7 H . 0 . ? H7A H7A H . 0 . ? H1 H1 H . 0 . ? H8 H8 H . 0 . ? H8A H8A H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? H6A H6A H . 0 . ? H4 H4 H . 0 . ? H4A H4A H . 0 . ? H9 H9 H . 0 . ? H9A H9A H . 0 . ? H3 H3 H . 0 . ? H2 H2 H . 0 . ? H2A H2A 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 N1 C10 N1 C10 SING C10 C7 C10 C7 SING C10 C8 C10 C8 SING C10 C9 C10 C9 SING C7 C1 C7 C1 SING C1 C6 C1 C6 SING C1 C2 C1 C2 SING C8 C5 C8 C5 SING C5 C6 C5 C6 SING C5 C4 C5 C4 SING C4 C3 C4 C3 SING C9 C3 C9 C3 SING C3 C2 C3 C2 SING N1 HN1 N1 HN1 SING N1 HN1A N1 HN1A SING C7 H7 C7 H7 SING C7 H7A C7 H7A SING C1 H1 C1 H1 SING C8 H8 C8 H8 SING C8 H8A C8 H8A SING C5 H5 C5 H5 SING C6 H6 C6 H6 SING C6 H6A C6 H6A SING C4 H4 C4 H4 SING C4 H4A C4 H4A SING C9 H9 C9 H9 SING C9 H9A C9 H9A SING C3 H3 C3 H3 SING C2 H2 C2 H2 SING C2 H2A C2 H2A stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $M2-TM 'Influenzavirus A' 197911 Virus . 'Influenzavirus A' . 'A/Udorn/307/1972 H3N2' M 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 _Details $M2-TM 'chemical synthesis' . . . . . 'Solid-phase synthesis' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_SID-M2-TM_4x _Saveframe_category sample _Sample_type membrane _Details 'M2-TM labeled at [U-13C,15N] labeled at S31, I32, D44 reconstituted in DMPC liposomes and 10 mM phosphate buffer with 1 mole d15-amantadine per mole of M2-TM added to final liposome pellet.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $M2-TM 5.8 mg '[U-99% 13C; U-99% 15N] at S31, I32 and D44' DMPC 21.6 mg 'natural abundance' NaH2PO4 10 mM 'natural abundance' Na2HPO4 10 mM 'natural abundance' EDTA 1 mM 'natural abundance' NaN3 .1 mM 'natural abundance' $308 .42 mg [U-2H] stop_ save_ save_SID-M2-TM_1x _Saveframe_category sample _Sample_type membrane _Details 'M2-TM labeled at [U-13C,15N] labeled at S31, I32, D44 reconstituted in DMPC liposomes and 10 mM phosphate buffer with 0.25 mole d15-amantadine per mole of M2-TM added to final liposome pellet.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $M2-TM 5.0 mg '[U-99% 13C; U-99% 15N] at S31, I32 and D44' DMPC 10.4 mg 'natural abundance' NaH2PO4 10 mM 'natural abundance' Na2HPO4 10 mM 'natural abundance' EDTA 1 mM 'natural abundance' NaN3 0.1 mM 'natural abundance' $308 0.09 mg [U-2H] stop_ save_ save_LVAG-M2-TM_4x _Saveframe_category sample _Sample_type membrane _Details 'M2-TM labeled at [U-13C,15N] labeled at L26, V27, A29, G34, reconstituted in DMPC liposomes and 10 mM phosphate buffer with 1 mole d15-amantadine per mole of M2-TM added to final liposome pellet.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $M2-TM 5.2 mg '[U-99% 13C; U-99% 15N] at L26, V27, A29 and G34' DMPC 19.9 mg 'natural abundance' NaH2PO4 10 mM 'natural abundance' Na2HPO4 10 mM 'natural abundance' EDTA 1 mM 'natural abundance' NaN3 .1 mM 'natural abundance' $308 0.38 mg [U-2H] stop_ save_ save_Unlabeled-M2-TM_4x _Saveframe_category sample _Sample_type membrane _Details 'Unlabeled, reconstituted in DMPC liposomes and 10 mM phosphate buffer with 4 mole d15-amantadine per mole of M2-TM added to final liposome pellet.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $M2-TM 7 mg '[U-99% 13C; U-99% 15N] at L26, V27, A29 and G34' DMPC 27 mg 'natural abundance' NaH2PO4 10 mM 'natural abundance' Na2HPO4 10 mM 'natural abundance' EDTA 1 mM 'natural abundance' NaN3 .1 mM 'natural abundance' $308 2.0 mg [U-2H] stop_ save_ save_Unlabeled-M2-TM_1x _Saveframe_category sample _Sample_type membrane _Details 'Unlabeled, reconstituted in DMPC liposomes and 10 mM phosphate buffer with 1 mole d15-amantadine per mole of M2-TM added to final liposome pellet.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $M2-TM 7 mg '[U-99% 13C; U-99% 15N] at L26, V27, A29 and G34' DMPC 27 mg 'natural abundance' NaH2PO4 10 mM 'natural abundance' Na2HPO4 10 mM 'natural abundance' EDTA 1 mM 'natural abundance' NaN3 .1 mM 'natural abundance' $308 0.5 mg [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' ; Bruker BioSpin 15 Fortune Drive Billerica, MA 01821 ; http://brukerbiospin.com/ stop_ loop_ _Task collection 'chemical shift assignment' processing 'data analysis' 'peak picking' stop_ _Details . save_ save_MATLAB _Saveframe_category software _Name MATLAB _Version . loop_ _Vendor _Address _Electronic_address 'The MathWorks' . . stop_ loop_ _Task 'REDOR simulation' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 400 _Details '2H-13C REDOR, 13C-13C Correlation, 15N-13C Correlation' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details '2H Static' save_ ############################# # NMR applied experiments # ############################# save_2D_13C-13C_Spin_Diffusion_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C Spin Diffusion' _Sample_label $SID-M2-TM_4x save_ save_2D_13C-13C_Spin_Diffusion_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C Spin Diffusion' _Sample_label $SID-M2-TM_1x save_ save_2D_13C-13C_Spin_Diffusion_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C Spin Diffusion' _Sample_label $LVAG-M2-TM_4x save_ save_2D_13C-15N_HETCOR_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-15N HETCOR' _Sample_label $SID-M2-TM_4x save_ save_2D_13C-15N_HETCOR_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-15N HETCOR' _Sample_label $SID-M2-TM_1x save_ save_2D_13C-15N_HETCOR_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-15N HETCOR' _Sample_label $LVAG-M2-TM_4x save_ save_1D_2H-13C_REDOR,_single_13C_pulse_7 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 2H-13C REDOR, single 13C pulse' _Sample_label $SID-M2-TM_4x save_ save_1D_2H-13C_REDOR,_single_13C_pulse_8 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 2H-13C REDOR, single 13C pulse' _Sample_label $SID-M2-TM_1x save_ save_1D_2H-13C_REDOR,_single_13C_pulse_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 2H-13C REDOR, single 13C pulse' _Sample_label $LVAG-M2-TM_4x save_ save_1D_2H-13C_REDOR,_single_13C_pulse_10 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 2H-13C REDOR, single 13C pulse' _Sample_label $SID-M2-TM_4x save_ save_1D_2H-13C_REDOR,_single_2H_pulse_11 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 2H-13C REDOR, single 2H pulse' _Sample_label $SID-M2-TM_4x save_ save_1D_2H-13C_REDOR,_single_2H_pulse_12 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 2H-13C REDOR, single 2H pulse' _Sample_label $SID-M2-TM_1x save_ save_1D_2H-13C_REDOR,_single_2H_pulse_13 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 2H-13C REDOR, single 2H pulse' _Sample_label $LVAG-M2-TM_4x save_ save_2H_Static_Quadrupolar_Echo_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2H Static Quadrupolar Echo' _Sample_label $Unlabeled-M2-TM_4x save_ save_2H_Static_Quadrupolar_Echo_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2H Static Quadrupolar Echo' _Sample_label $Unlabeled-M2-TM_1x save_ save_2H_Static_Quadrupolar_Echo_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2H Static Quadrupolar Echo' _Sample_label $LVAG-M2-TM_4x save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'Sample conditions for low temperature 13C-13C, 13C-15N, and REDOR distance measurement experiments.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 . pH pressure 1 . atm temperature 243 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $TOPSPIN stop_ loop_ _Experiment_label '2D 13C-13C Spin Diffusion' '2D 13C-15N HETCOR' stop_ loop_ _Sample_label $SID-M2-TM_4x $LVAG-M2-TM_4x stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name M2-TM_tetramer_monomer1 _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 1 5 LEU C C 178.0 0.9 1 2 1 5 LEU CA C 57.5 0.7 1 3 1 5 LEU CB C 41.2 1.4 1 4 1 5 LEU CD1 C 25.9 0.9 2 5 1 5 LEU CD2 C 22.9 0.8 2 6 1 5 LEU CG C 26.8 0.7 1 7 1 5 LEU N N 117.5 2.0 1 8 2 6 VAL C C 180.0 0.6 1 9 2 6 VAL CA C 63.1 0.7 1 10 2 6 VAL CB C 31.3 0.7 1 11 2 6 VAL CG1 C 22.9 0.6 2 12 2 6 VAL CG2 C 21.0 0.6 2 13 2 6 VAL N N 119.8 1.5 1 14 4 8 ALA C C 178.7 1.0 1 15 4 8 ALA CA C 55.1 0.7 1 16 4 8 ALA CB C 17.9 1.0 1 17 4 8 ALA N N 120.8 1.7 1 18 6 10 SER C C 174.5 0.6 1 19 6 10 SER CA C 62.7 0.7 1 20 6 10 SER CB C 61.2 0.9 1 21 6 10 SER N N 120.8 1.4 1 22 8 12 ILE C C 177.3 0.8 1 23 8 12 ILE CA C 65.7 0.7 1 24 8 12 ILE CB C 37.6 0.9 1 25 8 12 ILE CD1 C 14.1 0.9 1 26 8 12 ILE CG1 C 29.9 0.8 1 27 8 12 ILE CG2 C 16.9 0.6 1 28 8 12 ILE N N 122.8 1.4 1 29 9 13 GLY C C 176.8 0.8 1 30 9 13 GLY CA C 46.6 0.8 1 31 9 13 GLY N N 110.2 1.8 1 32 13 17 ASP C C 177.4 0.6 1 33 13 17 ASP CA C 57.3 0.7 1 34 13 17 ASP CB C 44.1 1.4 1 35 13 17 ASP CG C 178.2 0.4 1 36 13 17 ASP N N 118.7 1.2 1 stop_ save_