data_26507 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Whole-Body Rocking Motion of a Fusion Peptide in Lipid Bilayers from Size-Dispersed 15N NMR Relaxation ; _BMRB_accession_number 26507 _BMRB_flat_file_name bmr26507.str _Entry_type original _Submission_date 2015-02-11 _Accession_date 2015-02-11 _Entry_origination BMRB _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 Lorieau Justin L. . 2 Louis John M. . 3 Bax Ad . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count heteronucl_NOE 3 T1_relaxation 14 T2_relaxation 14 S2_parameters 10 stop_ loop_ _Data_type _Data_type_count "T1 relaxation values" 174 "T2 relaxation values" 174 "order parameters" 150 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-02-13 original author . stop_ _Original_release_date 2015-02-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Whole-Body Rocking Motion of a Fusion Peptide in Lipid Bilayers from Size-Dispersed 15N NMR Relaxation ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21848255 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lorieau Justin L. . 2 Louis John M. . 3 Bax Ad . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 133 _Journal_issue 36 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 14184 _Page_last 14187 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'emagglutinin fusion peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HAfp23 $HAfp23 DMPC $entity_PX4 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_HAfp23 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HAfp23 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 30 _Mol_residue_sequence ; GLFGAIAGFIEGGWTGMIDG WYGSGKKKKD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 LEU 3 3 PHE 4 4 GLY 5 5 ALA 6 6 ILE 7 7 ALA 8 8 GLY 9 9 PHE 10 10 ILE 11 11 GLU 12 12 GLY 13 13 GLY 14 14 TRP 15 15 THR 16 16 GLY 17 17 MET 18 18 ILE 19 19 ASP 20 20 GLY 21 21 TRP 22 22 TYR 23 23 GLY 24 24 SER 25 25 GLY 26 26 LYS 27 27 LYS 28 28 LYS 29 29 LYS 30 30 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 16907 HAfp 100.00 30 100.00 100.00 5.11e-10 PDB 1RD8 "Crystal Sructure Of The 1918 Human H1 Hemagglutinin Precursor (Ha0)" 76.67 182 100.00 100.00 2.25e-07 PDB 1RU7 "1934 Human H1 Hemagglutinin" 76.67 160 100.00 100.00 1.75e-06 PDB 1RVX "1934 H1 Hemagglutinin In Complex With Lsta" 76.67 160 100.00 100.00 1.75e-06 PDB 1RVZ "1934 H1 Hemagglutinin In Complex With Lstc" 76.67 160 100.00 100.00 1.75e-06 PDB 2KXA "The Hemagglutinin Fusion Peptide (H1 Subtype) At Ph 7.4" 100.00 30 100.00 100.00 5.11e-10 PDB 2WRG "Structure Of H1 1918 Hemagglutinin With Human Receptor" 76.67 222 100.00 100.00 2.65e-07 PDB 2WRH "Structure Of H1 Duck Albert Hemagglutinin With Human Receptor" 76.67 222 100.00 100.00 2.39e-07 PDB 3GBN "Crystal Structure Of Fab Cr6261 In Complex With The 1918 H1n1 Influenza Virus Hemagglutinin" 76.67 179 100.00 100.00 1.72e-06 PDB 3LZF "Crystal Structure Of Fab 2d1 In Complex With The 1918 Influenza Virus Hemagglutinin" 76.67 179 100.00 100.00 1.72e-06 PDB 3R2X "Crystal Structure Of The De Novo Designed Binding Protein Hb36.3 In Complex The The 1918 Influenza Virus Hemagglutinin" 76.67 179 100.00 100.00 1.72e-06 PDB 4EEF "Crystal Structure Of The Designed Inhibitor Protein F-Hb80.4 In Complex With The 1918 Influenza Virus Hemagglutinin." 76.67 179 100.00 100.00 1.72e-06 PDB 4F3Z "Crystal Structure Of A Swine H1n2 Influenza Virus Hemagglutinin" 76.67 179 100.00 100.00 2.00e-06 PDB 4GXU "Crystal Structure Of Antibody 1f1 Bound To The 1918 Influenza Hemagglutinin" 76.67 176 100.00 100.00 1.67e-06 PDB 4GXX 'Crystal Structure Of The "avianized" 1918 Influenza Virus Hemagglutinin' 76.67 176 100.00 100.00 1.67e-06 PDB 4JUG "Crystal Structure Of 1918 Pandemic Influenza Virus Hemagglutinin Mutant D225g" 76.67 170 100.00 100.00 3.92e-07 PDB 4JUH "Crystal Structure Of 1918 Pandemic Influenza Virus Hemagglutinin Mutant D225g Complexed With Avian Receptor Analogue Lsta" 76.67 170 100.00 100.00 3.92e-07 PDB 4JUJ "Crystal Structure Of 1918 Pandemic Influenza Virus Hemagglutinin Mutnat D225g Complexed With Human Receptor Analogue Lstc" 76.67 170 100.00 100.00 3.92e-07 PDB 4PY8 "Crystal Structure Of Fab 3.1 In Complex With The 1918 Influenza Virus Hemagglutinin" 76.67 179 100.00 100.00 1.72e-06 PDB 5BNY "Crystal Structure Of Hemagglutinin Of A/chicken/guangdong/s1311/2010 (h6n6)" 76.67 191 100.00 100.00 1.82e-07 PDB 5BQY "Crystal Structure Of Hemagglutinin Of A/chicken/guangdong/s1311/2010 (h6n6) In Complex With Avian-like Receptor Lsta" 76.67 191 100.00 100.00 1.82e-07 PDB 5BQZ "Crystal Structure Of Hemagglutinin Of A/chicken/guangdong/s1311/2010 (h6n6) In Complex With Human-like Receptor Lstc" 76.67 191 100.00 100.00 1.82e-07 DBJ BAA00718 "polyprotein precursor [Influenza A virus (A/swine/Cambridge/1939(H1N1))]" 76.67 565 100.00 100.00 4.54e-08 DBJ BAA00722 "polyprotein precursor, partial [Influenza A virus (A/Yamagata/120/1986(H1N1))]" 76.67 385 100.00 100.00 2.42e-07 DBJ BAA01280 "haemagglutinin [Influenza A virus (A/mallard/Alberta/35/1976(H1N1))]" 76.67 566 100.00 100.00 1.62e-07 DBJ BAA02765 "hemagglutinin [Influenza A virus (A/Bangkok/10/83(H1N1))], partial [Influenza A virus (A/Bangkok/10/1983(H1N1))]" 73.33 141 100.00 100.00 1.57e-06 DBJ BAA02766 "hemagglutinin, partial [Influenza A virus (A/Yamagata/120/1986(H1N1))]" 76.67 141 100.00 100.00 4.86e-07 EMBL CAA24272 "haemagglutinin [Influenza A virus (A/Puerto Rico/8/1934(H1N1))]" 76.67 566 100.00 100.00 8.45e-08 EMBL CAA35094 "haemagglutinin precursor [Influenza A virus (A/CHR/157/83(H1N1))]" 76.67 566 100.00 100.00 1.02e-07 EMBL CAA42444 "polyprotein, partial [Influenza A virus (A/NIB/4/1988(H1N1))]" 53.33 354 100.00 100.00 1.26e-01 EMBL CAA82950 "hemagglutinin precursor [Influenza A virus (A/swine/Germany/2/1981(H1N1))]" 76.67 566 100.00 100.00 1.15e-07 EMBL CAA86560 "hemagglutinin precursor [Influenza A virus (A/swine/Germany/8533/1991(H1N1))]" 76.67 566 100.00 100.00 1.21e-07 GB AAA16879 "hemagglutinin [Influenza A virus (A/duck/WI/1938/80 (H1N1))]" 76.67 566 100.00 100.00 1.15e-07 GB AAA16880 "hemagglutinin [Influenza A virus (A/duck/WI/259/80(H1N1))]" 76.67 566 100.00 100.00 1.07e-07 GB AAA19934 "hemagglutinin [Influenza A virus (A/swine/St-Hyacinthe/106/1991(H1))]" 76.67 566 100.00 100.00 5.90e-08 GB AAA43171 "hemagglutinin [Influenza A virus (A/Leningrad/1954/1(H1N1))]" 76.67 566 100.00 100.00 9.40e-08 GB AAA43172 "hemagglutinin [Influenza A virus (A/Kiev/59/1979(H1N1))]" 76.67 566 100.00 100.00 1.07e-07 PIR HMIV "hemagglutinin precursor - influenza A virus (strain A/PR/8/ 34) [Influenza A virus]" 76.67 566 100.00 100.00 8.45e-08 PIR HMIV17 "hemagglutinin precursor - influenza A virus (strain A/Swine/ Indiana/1726/88 [H1N1]) [Influenza A virus]" 76.67 566 100.00 100.00 7.38e-08 PIR HMIV5 "hemagglutinin precursor - influenza A virus (strain A/WSN/33 [H0N1]) [Influenza A virus]" 76.67 565 100.00 100.00 8.94e-08 PIR HMIVN1 "hemagglutinin precursor - influenza A virus (strain A/swine/ NJ/11/76[H1N1]) [Influenza A virus]" 76.67 566 100.00 100.00 7.38e-08 PIR HMIVSA "hemagglutinin precursor - influenza A virus (strain A/ shearwater/Australia/1/72 [H6N5]) [Influenza A virus]" 76.67 566 100.00 100.00 2.62e-07 PRF 0707273A "hemagglutinin [Influenza A virus]" 76.67 566 100.00 100.00 8.45e-08 REF NP_040980 "haemagglutinin [Influenza A virus (A/Puerto Rico/8/1934(H1N1))]" 76.67 566 100.00 100.00 8.45e-08 REF YP_163736 "HA2 [Influenza A virus (A/Puerto Rico/8/1934(H1N1))]" 76.67 222 100.00 100.00 2.84e-06 SP A3DRP0 "RecName: Full=Hemagglutinin; Contains: RecName: Full=Hemagglutinin HA1 chain; Contains: RecName: Full=Hemagglutinin HA2 chain; " 76.67 566 100.00 100.00 1.15e-07 SP A4GBX7 "RecName: Full=Hemagglutinin; Contains: RecName: Full=Hemagglutinin HA1 chain; Contains: RecName: Full=Hemagglutinin HA2 chain; " 76.67 566 100.00 100.00 1.12e-07 SP A4GCH5 "RecName: Full=Hemagglutinin; Contains: RecName: Full=Hemagglutinin HA1 chain; Contains: RecName: Full=Hemagglutinin HA2 chain; " 76.67 566 100.00 100.00 1.06e-07 SP A4GCI6 "RecName: Full=Hemagglutinin; Contains: RecName: Full=Hemagglutinin HA1 chain; Contains: RecName: Full=Hemagglutinin HA2 chain; " 76.67 566 100.00 100.00 1.15e-07 SP A4GCJ7 "RecName: Full=Hemagglutinin; Contains: RecName: Full=Hemagglutinin HA1 chain; Contains: RecName: Full=Hemagglutinin HA2 chain; " 76.67 566 100.00 100.00 8.62e-08 stop_ save_ ############# # Ligands # ############# save_PX4 _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE _BMRB_code PX4 _PDB_code PX4 _Molecular_mass 678.940 _Mol_charge 1 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O1 O1 O . 0 . ? O2 O2 O . 0 . ? P1 P1 P . 0 . ? O3 O3 O . 0 . ? C1 C1 C . 0 . ? C2 C2 C . 0 . ? N1 N1 N . 1 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? O4 O4 O . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? O5 O5 O . 0 . ? C9 C9 C . 0 . ? O6 O6 O . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? O7 O7 O . 0 . ? C23 C23 C . 0 . ? O8 O8 O . 0 . ? C24 C24 C . 0 . ? C25 C25 C . 0 . ? C26 C26 C . 0 . ? C27 C27 C . 0 . ? C28 C28 C . 0 . ? C29 C29 C . 0 . ? C30 C30 C . 0 . ? C31 C31 C . 0 . ? C32 C32 C . 0 . ? C33 C33 C . 0 . ? C34 C34 C . 0 . ? C35 C35 C . 0 . ? C36 C36 C . 0 . ? H1P H1P H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? H7 H7 H . 0 . ? H8 H8 H . 0 . ? H9 H9 H . 0 . ? H10 H10 H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H13 H13 H . 0 . ? H14 H14 H . 0 . ? H15 H15 H . 0 . ? H16 H16 H . 0 . ? H17 H17 H . 0 . ? H18 H18 H . 0 . ? H19 H19 H . 0 . ? H20 H20 H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H23 H23 H . 0 . ? H24 H24 H . 0 . ? H25 H25 H . 0 . ? H26 H26 H . 0 . ? H27 H27 H . 0 . ? H28 H28 H . 0 . ? H29 H29 H . 0 . ? H30 H30 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H33 H33 H . 0 . ? H34 H34 H . 0 . ? H35 H35 H . 0 . ? H36 H36 H . 0 . ? H37 H37 H . 0 . ? H38 H38 H . 0 . ? H39 H39 H . 0 . ? H40 H40 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H43 H43 H . 0 . ? H44 H44 H . 0 . ? H45 H45 H . 0 . ? H46 H46 H . 0 . ? H47 H47 H . 0 . ? H48 H48 H . 0 . ? H49 H49 H . 0 . ? H50 H50 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H53 H53 H . 0 . ? H54 H54 H . 0 . ? H55 H55 H . 0 . ? H56 H56 H . 0 . ? H57 H57 H . 0 . ? H58 H58 H . 0 . ? H59 H59 H . 0 . ? H60 H60 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H63 H63 H . 0 . ? H64 H64 H . 0 . ? H65 H65 H . 0 . ? H66 H66 H . 0 . ? H67 H67 H . 0 . ? H68 H68 H . 0 . ? H69 H69 H . 0 . ? H70 H70 H . 0 . ? H71 H71 H . 0 . ? H72 H72 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 O1 P1 ? ? SING O1 H1P ? ? DOUB O2 P1 ? ? SING P1 O3 ? ? SING P1 O4 ? ? SING O3 C1 ? ? SING C1 C2 ? ? SING C1 H1 ? ? SING C1 H2 ? ? SING C2 N1 ? ? SING C2 H3 ? ? SING C2 H4 ? ? SING N1 C3 ? ? SING N1 C4 ? ? SING N1 C5 ? ? SING C3 H5 ? ? SING C3 H6 ? ? SING C3 H7 ? ? SING C4 H8 ? ? SING C4 H9 ? ? SING C4 H10 ? ? SING C5 H11 ? ? SING C5 H12 ? ? SING C5 H13 ? ? SING O4 C6 ? ? SING C6 C7 ? ? SING C6 H14 ? ? SING C6 H15 ? ? SING C7 C8 ? ? SING C7 O7 ? ? SING C7 H16 ? ? SING C8 O5 ? ? SING C8 H17 ? ? SING C8 H18 ? ? SING O5 C9 ? ? DOUB C9 O6 ? ? SING C9 C10 ? ? SING C10 C11 ? ? SING C10 H19 ? ? SING C10 H20 ? ? SING C11 C12 ? ? SING C11 H21 ? ? SING C11 H22 ? ? SING C12 C13 ? ? SING C12 H23 ? ? SING C12 H24 ? ? SING C13 C14 ? ? SING C13 H25 ? ? SING C13 H26 ? ? SING C14 C15 ? ? SING C14 H27 ? ? SING C14 H28 ? ? SING C15 C16 ? ? SING C15 H29 ? ? SING C15 H30 ? ? SING C16 C17 ? ? SING C16 H31 ? ? SING C16 H32 ? ? SING C17 C18 ? ? SING C17 H33 ? ? SING C17 H34 ? ? SING C18 C19 ? ? SING C18 H35 ? ? SING C18 H36 ? ? SING C19 C20 ? ? SING C19 H37 ? ? SING C19 H38 ? ? SING C20 C21 ? ? SING C20 H39 ? ? SING C20 H40 ? ? SING C21 C22 ? ? SING C21 H41 ? ? SING C21 H42 ? ? SING C22 H43 ? ? SING C22 H44 ? ? SING C22 H45 ? ? SING O7 C23 ? ? DOUB C23 O8 ? ? SING C23 C24 ? ? SING C24 C25 ? ? SING C24 H46 ? ? SING C24 H47 ? ? SING C25 C26 ? ? SING C25 H48 ? ? SING C25 H49 ? ? SING C26 C27 ? ? SING C26 H50 ? ? SING C26 H51 ? ? SING C27 C28 ? ? SING C27 H52 ? ? SING C27 H53 ? ? SING C28 C29 ? ? SING C28 H54 ? ? SING C28 H55 ? ? SING C29 C30 ? ? SING C29 H56 ? ? SING C29 H57 ? ? SING C30 C31 ? ? SING C30 H58 ? ? SING C30 H59 ? ? SING C31 C32 ? ? SING C31 H60 ? ? SING C31 H61 ? ? SING C32 C33 ? ? SING C32 H62 ? ? SING C32 H63 ? ? SING C33 C34 ? ? SING C33 H64 ? ? SING C33 H65 ? ? SING C34 C35 ? ? SING C34 H66 ? ? SING C34 H67 ? ? SING C35 C36 ? ? SING C35 H68 ? ? SING C35 H69 ? ? SING C36 H70 ? ? SING C36 H71 ? ? SING C36 H72 ? ? 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 $HAfp23 . . . . . . 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 $HAfp23 'purified from the natural source' . . . . . 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 $HAfp23 30 uM '[U-100% 13C; U-100% 15N; U-100% 2H]' DPC 3.8 mM 'natural abundance' DMSO . mM 'natural abundance' '2H-Tris buffer' . mM 'natural abundance' HEPES/MES 18 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details q=[DMPC]/[DHPC] loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HAfp23 30 uM '[U-100% 13C; U-100% 15N; U-100% 2H]' $entity_PX4 3.8 mM 'natural abundance' DMSO . mM 'natural abundance' '2H-Tris buffer' . mM 'natural abundance' HEPES/MES 18 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details q=[DMPC]/[DHPC] loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HAfp23 30 uM '[U-100% 13C; U-100% 15N; U-100% 2H]' $entity_PX4 3.8 mM 'natural abundance' DMSO . mM 'natural abundance' '2H-Tris buffer' . mM 'natural abundance' HEPES/MES 18 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details q=[DMPC]/[DHPC] loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HAfp23 30 uM '[U-100% 13C; U-100% 15N; U-100% 2H]' $entity_PX4 3.8 mM 'natural abundance' DMSO . mM 'natural abundance' '2H-Tris buffer' . mM 'natural abundance' HEPES/MES 18 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details q=[DMPC]/[DHPC] loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HAfp23 30 uM '[U-100% 13C; U-100% 15N; U-100% 2H]' $entity_PX4 3.8 mM 'natural abundance' DMSO . mM 'natural abundance' '2H-Tris buffer' . mM 'natural abundance' HEPES/MES 18 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing 'data analysis' stop_ _Details . save_ save_Sparky _Saveframe_category software _Name Sparky _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' processing stop_ _Details . save_ save_MINUIT _Saveframe_category software _Name MINUIT _Version . loop_ _Vendor _Address _Electronic_address CERN . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 600 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC 1' _Sample_label $sample_1 save_ save_1H-15N_HSQC_2_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC 2' _Sample_label $sample_1 save_ save_1H-15N_HSQC_3_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC 3' _Sample_label $sample_2 save_ save_1H-15N_HSQC_4_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC 4' _Sample_label $sample_2 save_ save_1H-15N_HSQC_5_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC 5' _Sample_label $sample_3 save_ save_1H-15N_HSQC_6_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC 6' _Sample_label $sample_4 save_ save_1H-15N_HSQC_7_7 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC 7' _Sample_label $sample_4 save_ save_1H-15N_TROSY_1_8 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TROSY 1' _Sample_label $sample_5 save_ save_1H-15N_HSQC_8_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC 8' _Sample_label $sample_2 save_ save_1H-15N_HSQC_9_10 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC 9' _Sample_label $sample_2 save_ save_1H-15N_HSQC_10_11 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC 10' _Sample_label $sample_4 save_ save_1H-15N_HSQC_11_12 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC 11' _Sample_label $sample_4 save_ save_1H-15N_TROSY_2_13 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TROSY 2' _Sample_label $sample_5 save_ save_1H-15N_TROSY_3_14 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TROSY 3' _Sample_label $sample_5 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.3 . pH temperature 305 . K pressure 1 . atm stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 305 . K pressure 1 . atm pH 7.1 . pH stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 305 . K pressure 1 . atm pH 7.4 . pH stop_ save_ save_sample_conditions_4 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.2 . pH temperature 305 . K pressure 1 . atm stop_ save_ save_sample_conditions_5 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 305 . K pressure 1 . atm pH 6.5 . pH stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Sz _T1_value_units s-1 _Mol_system_component_name HAfp23 _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 PHE N 1.46 0.04 2 4 GLY N 1.53 0.05 3 5 ALA N 1.46 0.04 4 6 ILE N 1.44 0.04 5 7 ALA N 1.42 0.04 6 8 GLY N 1.40 0.04 7 9 PHE N 1.37 0.04 8 10 ILE N 1.41 0.04 9 11 GLU N 1.38 0.04 10 12 GLY N 1.27 0.04 11 13 GLY N 1.43 0.04 12 14 TRP N 1.41 0.04 13 15 THR N 1.35 0.04 14 16 GLY N 1.40 0.04 15 17 MET N 1.48 0.04 16 18 ILE N 1.43 0.04 17 19 ASP N 1.41 0.04 18 20 GLY N 1.43 0.04 19 21 TRP N 1.41 0.04 20 22 TYR N 1.43 0.04 21 23 GLY N 1.42 0.04 stop_ save_ save_heteronuclear_T1_list_2 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 900 _T1_coherence_type Sz _T1_value_units s-1 _Mol_system_component_name HAfp23 _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 PHE N 1.00 0.03 2 4 GLY N 0.99 0.03 3 5 ALA N 1.02 0.03 4 6 ILE N 0.90 0.03 5 7 ALA N 0.97 0.03 6 8 GLY N 0.94 0.03 7 9 PHE N 0.97 0.03 8 10 ILE N 0.94 0.03 9 11 GLU N 0.94 0.03 10 12 GLY N 0.88 0.03 11 13 GLY N 1.01 0.03 12 14 TRP N 0.98 0.03 13 15 THR N 0.94 0.03 14 16 GLY N 0.97 0.03 15 17 MET N 0.99 0.03 16 18 ILE N 0.95 0.03 17 19 ASP N 0.95 0.03 18 20 GLY N 0.99 0.03 19 21 TRP N 0.99 0.03 20 22 TYR N 0.95 0.03 21 23 GLY N 1.00 0.03 stop_ save_ save_heteronuclear_T1_list_3 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Spectrometer_frequency_1H 600 _T1_coherence_type Sz _T1_value_units s-1 _Mol_system_component_name HAfp23 _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 PHE N 1.23 0.03 2 4 GLY N 1.23 0.03 3 5 ALA N 1.25 0.03 4 6 ILE N 1.13 0.03 5 7 ALA N 1.19 0.03 6 8 GLY N 1.18 0.03 7 9 PHE N 1.21 0.03 8 10 ILE N 1.19 0.03 9 11 GLU N 1.19 0.03 10 12 GLY N 1.11 0.03 11 13 GLY N 1.15 0.03 12 14 TRP N 1.22 0.03 13 15 THR N 1.18 0.03 14 16 GLY N 1.19 0.03 15 17 MET N 1.21 0.03 16 18 ILE N 1.22 0.03 17 19 ASP N 1.21 0.03 18 20 GLY N 1.20 0.03 19 21 TRP N 1.22 0.03 20 22 TYR N 1.19 0.03 21 23 GLY N 1.20 0.03 stop_ save_ save_heteronuclear_T1_list_4 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_3 _Spectrometer_frequency_1H 900 _T1_coherence_type Sz _T1_value_units s-1 _Mol_system_component_name HAfp23 _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 PHE N 0.84 0.03 2 4 GLY N 0.84 0.03 3 5 ALA N 0.88 0.03 4 6 ILE N 0.77 0.02 5 7 ALA N 0.82 0.03 6 8 GLY N 0.79 0.02 7 9 PHE N 0.82 0.02 8 10 ILE N 0.80 0.02 9 11 GLU N 0.80 0.02 10 12 GLY N 0.75 0.02 11 13 GLY N 0.86 0.03 12 14 TRP N 0.85 0.03 13 15 THR N 0.82 0.03 14 16 GLY N 0.84 0.03 15 17 MET N 0.84 0.03 16 18 ILE N 0.82 0.03 17 19 ASP N 0.80 0.02 18 20 GLY N 0.84 0.03 19 21 TRP N 0.85 0.03 20 22 TYR N 0.83 0.03 21 23 GLY N 0.89 0.03 stop_ save_ save_heteronuclear_T1_list_5 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_4 _Spectrometer_frequency_1H 600 _T1_coherence_type Sz _T1_value_units s-1 _Mol_system_component_name HAfp23 _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 PHE N 0.97 0.03 2 4 GLY N 1.00 0.03 3 5 ALA N 0.97 0.03 4 6 ILE N 0.90 0.03 5 7 ALA N 0.96 0.03 6 8 GLY N 0.91 0.03 7 9 PHE N 0.92 0.03 8 10 ILE N 0.90 0.03 9 11 GLU N 0.88 0.03 10 12 GLY N 0.89 0.03 11 13 GLY N 0.91 0.03 12 14 TRP N 0.96 0.03 13 15 THR N 0.96 0.03 14 16 GLY N 0.94 0.03 15 17 MET N 0.97 0.03 16 18 ILE N 0.93 0.03 17 19 ASP N 0.92 0.03 18 20 GLY N 0.93 0.03 19 21 TRP N 0.94 0.03 20 22 TYR N 0.94 0.03 21 23 GLY N 1.01 0.03 stop_ save_ save_heteronuclear_T1_list_6 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_4 stop_ _Sample_conditions_label $sample_conditions_5 _Spectrometer_frequency_1H 600 _T1_coherence_type Sz _T1_value_units s-1 _Mol_system_component_name HAfp23 _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 PHE N 0.92 0.03 2 4 GLY N 0.93 0.03 3 5 ALA N 0.92 0.03 4 6 ILE N 0.86 0.03 5 7 ALA N 0.90 0.03 6 8 GLY N 0.88 0.03 7 9 PHE N 0.92 0.03 8 10 ILE N 0.93 0.03 9 11 GLU N 0.85 0.03 10 12 GLY N 0.82 0.03 11 13 GLY N 0.87 0.03 12 14 TRP N 0.91 0.03 13 15 THR N 0.90 0.03 14 16 GLY N 0.92 0.03 15 17 MET N 0.94 0.03 16 18 ILE N 0.92 0.03 17 19 ASP N 0.90 0.03 18 20 GLY N 0.90 0.03 19 21 TRP N 0.92 0.03 20 22 TYR N 0.93 0.03 21 23 GLY N 0.98 0.03 stop_ save_ save_heteronuclear_T1_list_7 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_4 stop_ _Sample_conditions_label $sample_conditions_5 _Spectrometer_frequency_1H 900 _T1_coherence_type Sz _T1_value_units s-1 _Mol_system_component_name HAfp23 _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 PHE N 0.62 0.03 2 4 GLY N 0.63 0.02 3 5 ALA N 0.63 0.02 4 6 ILE N 0.59 0.02 5 7 ALA N 0.59 0.02 6 8 GLY N 0.57 0.02 7 9 PHE N 0.67 0.02 8 10 ILE N 0.58 0.02 9 11 GLU N 0.65 0.03 10 12 GLY N 0.51 0.03 11 13 GLY N 0.65 0.02 12 14 TRP N 0.65 0.02 13 15 THR N 0.61 0.02 14 16 GLY N 0.64 0.02 15 17 MET N 0.64 0.02 16 18 ILE N 0.60 0.02 17 19 ASP N 0.61 0.02 18 20 GLY N 0.68 0.02 19 21 TRP N 0.67 0.02 20 22 TYR N 0.60 0.02 21 23 GLY N 0.74 0.02 stop_ save_ save_heteronuclear_T1_list_8 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_5 stop_ _Sample_conditions_label $sample_conditions_2 _Spectrometer_frequency_1H 600 _T1_coherence_type Sz _T1_value_units s-1 _Mol_system_component_name HAfp23 _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 PHE N 0.77 0.02 2 4 GLY N 0.82 0.02 3 5 ALA N 0.84 0.03 4 6 ILE N 0.75 0.02 5 7 ALA N 0.81 0.02 6 8 GLY N 0.79 0.02 7 9 PHE N 0.76 0.02 8 10 ILE N 0.79 0.02 9 11 GLU N 0.86 0.03 10 12 GLY N 0.75 0.03 11 13 GLY N 0.74 0.02 12 14 TRP N 0.77 0.02 13 15 THR N 0.75 0.02 14 16 GLY N 0.81 0.02 15 17 MET N 0.79 0.02 16 18 ILE N 0.78 0.02 17 19 ASP N 0.78 0.02 18 20 GLY N 0.80 0.02 19 21 TRP N 0.78 0.02 20 22 TYR N 0.79 0.02 21 23 GLY N 0.90 0.03 stop_ save_ save_T1_relaxation_P31_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Spectrometer_frequency_1H 500 _T1_coherence_type Sz _T1_value_units s-1 _Mol_system_component_name DMPC _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 1 PX4 P1 1.02 0.01 stop_ save_ save_T1_relaxation_P31_2 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Spectrometer_frequency_1H 600 _T1_coherence_type Sz _T1_value_units s-1 _Mol_system_component_name DMPC _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 1 PX4 P1 1.28 0.02 stop_ save_ save_T1_relaxation_P31_3 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_4 stop_ _Sample_conditions_label $sample_conditions_5 _Spectrometer_frequency_1H 500 _T1_coherence_type Sz _T1_value_units s-1 _Mol_system_component_name DMPC _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 1 PX4 P1 1.09 0.01 stop_ save_ save_T1_relaxation_P31_4 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_4 stop_ _Sample_conditions_label $sample_conditions_5 _Spectrometer_frequency_1H 600 _T1_coherence_type Sz _T1_value_units s-1 _Mol_system_component_name DMPC _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 1 PX4 P1 1.34 0.02 stop_ save_ save_T1_relaxation_P31_5 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_5 stop_ _Sample_conditions_label $sample_conditions_2 _Spectrometer_frequency_1H 500 _T1_coherence_type Sz _T1_value_units s-1 _Mol_system_component_name DMPC _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 1 PX4 P1 1.10 0.02 stop_ save_ save_T1_relaxation_P31_6 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_5 stop_ _Sample_conditions_label $sample_conditions_2 _Spectrometer_frequency_1H 600 _T1_coherence_type Sz _T1_value_units s-1 _Mol_system_component_name DMPC _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 1 PX4 P1 1.36 0.02 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type S(+,-) _T2_value_units s-1 _Mol_system_component_name HAfp23 _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 3 PHE N 10.0 0.3 . . 2 4 GLY N 11.0 0.3 . . 3 5 ALA N 11.8 0.4 . . 4 6 ILE N 10.7 0.3 . . 5 7 ALA N 10.8 0.3 . . 6 8 GLY N 11.0 0.3 . . 7 9 PHE N 11.2 0.3 . . 8 10 ILE N 10.8 0.3 . . 9 11 GLU N 11.2 0.3 . . 10 12 GLY N 10.2 0.3 . . 11 13 GLY N 11.1 0.3 . . 12 14 TRP N 10.5 0.3 . . 13 15 THR N 10.5 0.3 . . 14 16 GLY N 10.9 0.3 . . 15 17 MET N 12.1 0.4 . . 16 18 ILE N 10.8 0.3 . . 17 19 ASP N 10.7 0.3 . . 18 20 GLY N 10.5 0.3 . . 19 21 TRP N 11.3 0.3 . . 20 22 TYR N 11.1 0.3 . . 21 23 GLY N 9.4 0.3 . . stop_ save_ save_heteronuclear_T2_list_2 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 900 _T2_coherence_type S(+,-) _T2_value_units s-1 _Mol_system_component_name HAfp23 _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 3 PHE N 13.2 0.4 . . 2 4 GLY N 14.3 0.4 . . 3 5 ALA N 15.7 0.5 . . 4 6 ILE N 13.8 0.4 . . 5 7 ALA N 14.2 0.4 . . 6 8 GLY N 14.1 0.4 . . 7 9 PHE N 14.8 0.4 . . 8 10 ILE N 13.9 0.4 . . 9 11 GLU N 15.5 0.5 . . 10 12 GLY N 13.3 0.4 . . 11 13 GLY N 14.8 0.4 . . 12 14 TRP N 13.6 0.4 . . 13 15 THR N 13.6 0.4 . . 14 16 GLY N 13.8 0.4 . . 15 17 MET N 16.5 0.5 . . 16 18 ILE N 13.9 0.4 . . 17 19 ASP N 14.2 0.4 . . 18 20 GLY N 13.8 0.4 . . 19 21 TRP N 14.3 0.4 . . 20 22 TYR N 14.3 0.4 . . 21 23 GLY N 12.3 0.4 . . stop_ save_ save_heteronuclear_T2_list_3 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Spectrometer_frequency_1H 600 _T2_coherence_type S(+,-) _T2_value_units s-1 _Mol_system_component_name HAfp23 _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 3 PHE N 14.0 0.4 . . 2 4 GLY N 14.6 0.4 . . 3 5 ALA N 16.1 0.4 . . 4 6 ILE N 14.6 0.4 . . 5 7 ALA N 14.9 0.4 . . 6 8 GLY N 14.9 0.4 . . 7 9 PHE N 15.5 0.4 . . 8 10 ILE N 14.5 0.4 . . 9 11 GLU N 15.0 0.4 . . 10 12 GLY N 14.4 0.4 . . 11 13 GLY N 16.1 0.4 . . 12 14 TRP N 14.3 0.4 . . 13 15 THR N 15.2 0.4 . . 14 16 GLY N 14.6 0.4 . . 15 17 MET N 15.5 0.4 . . 16 18 ILE N 14.6 0.4 . . 17 19 ASP N 14.6 0.4 . . 18 20 GLY N 15.0 0.4 . . 19 21 TRP N 14.6 0.4 . . 20 22 TYR N 14.6 0.4 . . 21 23 GLY N 12.7 0.4 . . stop_ save_ save_heteronuclear_T2_list_4 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_3 _Spectrometer_frequency_1H 900 _T2_coherence_type S(+,-) _T2_value_units s-1 _Mol_system_component_name HAfp23 _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 3 PHE N 17.5 0.5 . . 2 4 GLY N 18.4 0.6 . . 3 5 ALA N 20.2 0.6 . . 4 6 ILE N 17.7 0.5 . . 5 7 ALA N 18.6 0.6 . . 6 8 GLY N 18.7 0.6 . . 7 9 PHE N 19.7 0.6 . . 8 10 ILE N 18.1 0.5 . . 9 11 GLU N 19.5 0.6 . . 10 12 GLY N 17.6 0.5 . . 11 13 GLY N 19.8 0.6 . . 12 14 TRP N 18.0 0.5 . . 13 15 THR N 17.5 0.5 . . 14 16 GLY N 18.3 0.6 . . 15 17 MET N 20.4 0.6 . . 16 18 ILE N 18.0 0.5 . . 17 19 ASP N 18.4 0.6 . . 18 20 GLY N 18.1 0.5 . . 19 21 TRP N 19.0 0.6 . . 20 22 TYR N 17.8 0.5 . . 21 23 GLY N 15.9 0.5 . . stop_ save_ save_heteronuclear_T2_list_5 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_4 _Spectrometer_frequency_1H 600 _T2_coherence_type S(+,-) _T2_value_units s-1 _Mol_system_component_name HAfp23 _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 3 PHE N 23.2 0.8 . . 2 4 GLY N 23.2 0.8 . . 3 5 ALA N 25.5 0.8 . . 4 6 ILE N 23.1 0.8 . . 5 7 ALA N 24.1 0.8 . . 6 8 GLY N 23.5 0.8 . . 7 9 PHE N 23.2 0.8 . . 8 10 ILE N 23.5 0.8 . . 9 11 GLU N 24.0 0.8 . . 10 12 GLY N 22.5 0.8 . . 11 13 GLY N 29.6 0.8 . . 12 14 TRP N 23.7 0.8 . . 13 15 THR N 22.0 0.8 . . 14 16 GLY N 24.0 0.8 . . 15 17 MET N 25.6 0.8 . . 16 18 ILE N 23.9 0.8 . . 17 19 ASP N 23.4 0.8 . . 18 20 GLY N 24.0 0.8 . . 19 21 TRP N 24.6 0.8 . . 20 22 TYR N 23.4 0.8 . . 21 23 GLY N 19.9 0.8 . . stop_ save_ save_heteronuclear_T2_list_6 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_4 stop_ _Sample_conditions_label $sample_conditions_5 _Spectrometer_frequency_1H 600 _T2_coherence_type S(+,-) _T2_value_units s-1 _Mol_system_component_name HAfp23 _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 3 PHE N 25.1 0.8 . . 2 4 GLY N 25.3 0.8 . . 3 5 ALA N 27.1 0.8 . . 4 6 ILE N 24.3 0.8 . . 5 7 ALA N 25.7 0.8 . . 6 8 GLY N 25.2 0.8 . . 7 9 PHE N 23.2 0.8 . . 8 10 ILE N 26.4 0.8 . . 9 11 GLU N 26.1 0.8 . . 10 12 GLY N 23.6 0.8 . . 11 13 GLY N 31.4 0.8 . . 12 14 TRP N 25.4 0.8 . . 13 15 THR N 23.7 0.8 . . 14 16 GLY N 25.7 0.8 . . 15 17 MET N 26.4 0.8 . . 16 18 ILE N 25.7 0.8 . . 17 19 ASP N 25.2 0.8 . . 18 20 GLY N 25.3 0.8 . . 19 21 TRP N 28.1 0.8 . . 20 22 TYR N 24.1 0.8 . . 21 23 GLY N 21.3 0.8 . . stop_ save_ save_heteronuclear_T2_list_7 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_4 stop_ _Sample_conditions_label $sample_conditions_5 _Spectrometer_frequency_1H 900 _T2_coherence_type S(+,-) _T2_value_units s-1 _Mol_system_component_name HAfp23 _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 3 PHE N 33 1 . . 2 4 GLY N 34 1 . . 3 5 ALA N 40 1 . . 4 6 ILE N 33 1 . . 5 7 ALA N 36 1 . . 6 8 GLY N 35 1 . . 7 9 PHE N 33 2 . . 8 10 ILE N 35 1 . . 9 11 GLU N 30 3 . . 10 12 GLY N 36 1 . . 11 13 GLY N 43 1 . . 12 14 TRP N 36 1 . . 13 15 THR N 32 1 . . 14 16 GLY N 37 1 . . 15 17 MET N 38 1 . . 16 18 ILE N 35 1 . . 17 19 ASP N 34 1 . . 18 20 GLY N 35 1 . . 19 21 TRP N 37 1 . . 20 22 TYR N 33 1 . . 21 23 GLY N 31 1 . . stop_ save_ save_heteronuclear_T2_list_8 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_5 stop_ _Sample_conditions_label $sample_conditions_2 _Spectrometer_frequency_1H 600 _T2_coherence_type S(+,-) _T2_value_units s-1 _Mol_system_component_name HAfp23 _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 3 PHE N 39.6 1.2 . . 2 4 GLY N 33.3 1.0 . . 3 5 ALA N 40.0 1.5 . . 4 6 ILE N 35.4 1.1 . . 5 7 ALA N 40.3 1.2 . . 6 8 GLY N 39.1 1.2 . . 7 9 PHE N 39.2 1.4 . . 8 10 ILE N 38.6 1.2 . . 9 11 GLU N 34.2 1.0 . . 10 12 GLY N 37.2 1.1 . . 11 13 GLY N 48.0 1.8 . . 12 14 TRP N 39.3 1.2 . . 13 15 THR N 36.4 1.1 . . 14 16 GLY N 40.0 1.2 . . 15 17 MET N 40.4 1.2 . . 16 18 ILE N 39.3 1.2 . . 17 19 ASP N 37.8 1.1 . . 18 20 GLY N 38.6 1.2 . . 19 21 TRP N 41.0 1.2 . . 20 22 TYR N 36.9 1.1 . . 21 23 GLY N 32.8 1.0 . . stop_ save_ save_T2_relaxation_P31_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Spectrometer_frequency_1H 500 _T2_coherence_type S(+,-) _T2_value_units s-1 _Mol_system_component_name DMPC _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 1 PX4 P1 5.6 0.1 . . stop_ save_ save_T2_relaxation_P31_2 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Spectrometer_frequency_1H 600 _T2_coherence_type S(+,-) _T2_value_units s-1 _Mol_system_component_name DMPC _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 1 PX4 P1 7.8 0.1 . . stop_ save_ save_T2_relaxation_P31_3 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_4 stop_ _Sample_conditions_label $sample_conditions_5 _Spectrometer_frequency_1H 500 _T2_coherence_type S(+,-) _T2_value_units s-1 _Mol_system_component_name DMPC _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 1 PX4 P1 11.0 0.1 . . stop_ save_ save_T2_relaxation_P31_4 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_4 stop_ _Sample_conditions_label $sample_conditions_5 _Spectrometer_frequency_1H 600 _T2_coherence_type S(+,-) _T2_value_units s-1 _Mol_system_component_name DMPC _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 1 PX4 P1 15.1 0.2 . . stop_ save_ save_T2_relaxation_P31_5 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_5 stop_ _Sample_conditions_label $sample_conditions_2 _Spectrometer_frequency_1H 500 _T2_coherence_type S(+,-) _T2_value_units s-1 _Mol_system_component_name DMPC _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 1 PX4 P1 14.5 0.2 . . stop_ save_ save_T2_relaxation_P31_6 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_5 stop_ _Sample_conditions_label $sample_conditions_2 _Spectrometer_frequency_1H 600 _T2_coherence_type S(+,-) _T2_value_units s-1 _Mol_system_component_name DMPC _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 1 PX4 P1 20.0 0.3 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '1H-15N HSQC 1' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name HAfp23 _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 1.0 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 3 PHE 0.79 0.04 4 GLY 0.83 0.05 5 ALA 0.73 0.03 6 ILE 0.73 0.04 7 ALA 0.71 0.03 8 GLY 0.77 0.04 9 PHE 0.68 0.04 10 ILE 0.71 0.04 11 GLU 0.70 0.03 12 GLY 0.71 0.04 13 GLY 0.70 0.04 14 TRP 0.77 0.05 15 THR 0.70 0.03 16 GLY 0.72 0.03 17 MET 0.77 0.04 18 ILE 0.78 0.04 19 ASP 0.72 0.03 20 GLY 0.74 0.04 21 TRP 0.73 0.04 22 TYR 0.74 0.04 23 GLY 0.64 0.03 stop_ save_ save_heteronuclear_noe_list_2 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '1H-15N HSQC 3' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_2 _Spectrometer_frequency_1H 600 _Mol_system_component_name HAfp23 _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 1.0 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 3 PHE 0.79 0.03 4 GLY 0.79 0.04 5 ALA 0.75 0.03 6 ILE 0.83 0.03 7 ALA 0.80 0.03 8 GLY 0.75 0.03 9 PHE 0.77 0.03 10 ILE 0.79 0.03 11 GLU 0.71 0.03 12 GLY 0.67 0.03 13 GLY 0.73 0.03 14 TRP 0.78 0.03 15 THR 0.81 0.03 16 GLY 0.78 0.03 17 MET 0.77 0.03 18 ILE 0.79 0.03 19 ASP 0.77 0.03 20 GLY 0.77 0.03 21 TRP 0.79 0.03 22 TYR 0.75 0.03 23 GLY 0.63 0.02 stop_ save_ save_heteronuclear_noe_list_3 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '1H-15N HSQC 5' stop_ loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_4 _Spectrometer_frequency_1H 600 _Mol_system_component_name HAfp23 _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 1.0 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 3 PHE 0.80 0.05 4 GLY 0.77 0.05 5 ALA 0.83 0.04 6 ILE 0.79 0.03 7 ALA 0.77 0.04 8 GLY 0.76 0.03 9 PHE 0.81 0.03 10 ILE 0.74 0.03 11 GLU 0.83 0.08 12 GLY 0.76 0.05 13 GLY 0.79 0.05 14 TRP 0.76 0.03 15 THR 0.83 0.03 16 GLY 0.83 0.03 17 MET 0.81 0.03 18 ILE 0.83 0.03 19 ASP 0.80 0.03 20 GLY 0.85 0.04 21 TRP 0.79 0.03 22 TYR 0.80 0.03 23 GLY 0.66 0.03 stop_ save_ save_order_parameter_list_Lipari-Szabo_1 _Saveframe_category S2_parameters _Details ; (a) The best-fit overall rotational correlation times are 8.2 0.1 ns (DPC), 11.1 0.1 ns (q=0.29), 21.0 0.5 ns (q=0.52), 23.3 0.8 ns (q=0.55) and 35.9 0.6 ns (q=0.69). The search space for the overall and internal motional parameters match those of the combined fit (see Data Analysis) except \u03c4i, which was fit over the range of 0-15 ns, and \u03c4R, which was fit over the range 5-15 ns (DPC), 10-25 ns (q=0.29), 15-35 ns (q=0.52 and q=0.55) and 30-50 ns (q=0.69). For fits without a heteronuclear NOE measurement (q=0.55 and q=0.69), the q=0.52 NOE dataset was used in the fits. (b) Reported ranges represent the one standard-deviation confidence region on the \u03c72-surface. ; loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Mol_system_component_name HAfp23 _Tau_e_value_units . _Tau_s_value_units . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Atom_name _Model_fit _S2_value _S2_value_fit_error _Tau_e_value _Tau_e_value_fit_error _S2f_value _S2f_value_fit_error _S2s_value _S2s_value_fit_error _Tau_s_value _Tau_s_value_fit_error _S2H_value _S2H_value_fit_error _S2N_value _S2N_value_fit_error 3 PHE N . 0.905 0.015 . . . . . . . . . . . . 4 GLY N . 0.955 0.015 . . . . . . . . . . . . 5 ALA N . 0.97 0.01 . . . . . . . . . . . . 6 ILE N . 0.905 0.015 . . . . . . . . . . . . 7 ALA N . 0.925 0.015 . . . . . . . . . . . . 8 GLY N . 0.925 0.015 . . . . . . . . . . . . 9 PHE N . 0.935 0.015 . . . . . . . . . . . . 10 ILE N . 0.915 0.015 . . . . . . . . . . . . 11 GLU N . 0.945 0.015 . . . . . . . . . . . . 12 GLY N . 0.855 0.015 . . . . . . . . . . . . 13 GLY N . 0.945 0.015 . . . . . . . . . . . . 14 TRP N . 0.915 0.015 . . . . . . . . . . . . 15 THR N . 0.895 0.015 . . . . . . . . . . . . 16 GLY N . 0.925 0.015 . . . . . . . . . . . . 17 MET N . 0.99 0.01 . . . . . . . . . . . . 18 ILE N . 0.925 0.015 . . . . . . . . . . . . 19 ASP N . 0.915 0.015 . . . . . . . . . . . . 20 GLY N . 0.915 0.015 . . . . . . . . . . . . 21 TRP N . 0.945 0.015 . . . . . . . . . . . . 22 TYR N . 0.935 0.015 . . . . . . . . . . . . 23 GLY N . 0.85 0.01 . . . . . . . . . . . . stop_ save_ save_order_parameter_list_Lipari-Szabo_2 _Saveframe_category S2_parameters _Details ; (a) The best-fit overall rotational correlation times are 8.2 0.1 ns (DPC), 11.1 0.1 ns (q=0.29), 21.0 0.5 ns (q=0.52), 23.3 0.8 ns (q=0.55) and 35.9 0.6 ns (q=0.69). The search space for the overall and internal motional parameters match those of the combined fit (see Data Analysis) except \u03c4i, which was fit over the range of 0-15 ns, and \u03c4R, which was fit over the range 5-15 ns (DPC), 10-25 ns (q=0.29), 15-35 ns (q=0.52 and q=0.55) and 30-50 ns (q=0.69). For fits without a heteronuclear NOE measurement (q=0.55 and q=0.69), the q=0.52 NOE dataset was used in the fits. (b) Reported ranges represent the one standard-deviation confidence region on the \u03c72-surface. ; loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Mol_system_component_name HAfp23 _Tau_e_value_units . _Tau_s_value_units . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Atom_name _Model_fit _S2_value _S2_value_fit_error _Tau_e_value _Tau_e_value_fit_error _S2f_value _S2f_value_fit_error _S2s_value _S2s_value_fit_error _Tau_s_value _Tau_s_value_fit_error _S2H_value _S2H_value_fit_error _S2N_value _S2N_value_fit_error 3 PHE N . 0.925 0.015 . . . . . . . . . . . . 4 GLY N . 0.935 0.015 . . . . . . . . . . . . 5 ALA N . 0.94 0.01 . . . . . . . . . . . . 6 ILE N . 0.95 0.01 . . . . . . . . . . . . 7 ALA N . 0.955 0.015 . . . . . . . . . . . . 8 GLY N . 0.95 0.01 . . . . . . . . . . . . 9 PHE N . 0.96 0.01 . . . . . . . . . . . . 10 ILE N . 0.95 0.01 . . . . . . . . . . . . 11 GLU N . 0.95 0.01 . . . . . . . . . . . . 12 GLY N . 0.91 0.01 . . . . . . . . . . . . 13 GLY N . 0.96 0.01 . . . . . . . . . . . . 14 TRP N . 0.93 0.01 . . . . . . . . . . . . 15 THR N . 0.95 0.01 . . . . . . . . . . . . 16 GLY N . 0.94 0.01 . . . . . . . . . . . . 17 MET N . 0.96 0.01 . . . . . . . . . . . . 18 ILE N . 0.94 0.01 . . . . . . . . . . . . 19 ASP N . 0.95 0.01 . . . . . . . . . . . . 20 GLY N . 0.94 0.01 . . . . . . . . . . . . 21 TRP N . 0.94 0.01 . . . . . . . . . . . . 22 TYR N . 0.93 0.01 . . . . . . . . . . . . 23 GLY N . 0.86 0.01 . . . . . . . . . . . . stop_ save_ save_order_parameter_list_Lipari-Szabo_3 _Saveframe_category S2_parameters _Details ; (a) The best-fit overall rotational correlation times are 8.2 0.1 ns (DPC), 11.1 0.1 ns (q=0.29), 21.0 0.5 ns (q=0.52), 23.3 0.8 ns (q=0.55) and 35.9 0.6 ns (q=0.69). The search space for the overall and internal motional parameters match those of the combined fit (see Data Analysis) except \u03c4i, which was fit over the range of 0-15 ns, and \u03c4R, which was fit over the range 5-15 ns (DPC), 10-25 ns (q=0.29), 15-35 ns (q=0.52 and q=0.55) and 30-50 ns (q=0.69). For fits without a heteronuclear NOE measurement (q=0.55 and q=0.69), the q=0.52 NOE dataset was used in the fits. (b) Reported ranges represent the one standard-deviation confidence region on the \u03c72-surface. ; loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_4 _Mol_system_component_name HAfp23 _Tau_e_value_units . _Tau_s_value_units . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Atom_name _Model_fit _S2_value _S2_value_fit_error _Tau_e_value _Tau_e_value_fit_error _S2f_value _S2f_value_fit_error _S2s_value _S2s_value_fit_error _Tau_s_value _Tau_s_value_fit_error _S2H_value _S2H_value_fit_error _S2N_value _S2N_value_fit_error 3 PHE N . 0.755 0.065 . . . . . . . . . . . . 4 GLY N . 0.82 0.01 . . . . . . . . . . . . 5 ALA N . 0.84 0.02 . . . . . . . . . . . . 6 ILE N . 0.705 0.085 . . . . . . . . . . . . 7 ALA N . 0.845 0.015 . . . . . . . . . . . . 8 GLY N . 0.86 0.01 . . . . . . . . . . . . 9 PHE N . 0.725 0.075 . . . . . . . . . . . . 10 ILE N . 0.86 0.01 . . . . . . . . . . . . 11 GLU N . 0.78 0.07 . . . . . . . . . . . . 12 GLY N . 0.685 0.025 . . . . . . . . . . . . 13 GLY N . 0.9 0.01 . . . . . . . . . . . . 14 TRP N . 0.84 0.01 . . . . . . . . . . . . 15 THR N . 0.635 0.085 . . . . . . . . . . . . 16 GLY N . 0.805 0.055 . . . . . . . . . . . . 17 MET N . 0.845 0.015 . . . . . . . . . . . . 18 ILE N . 0.795 0.055 . . . . . . . . . . . . 19 ASP N . 0.755 0.075 . . . . . . . . . . . . 20 GLY N . 0.795 0.055 . . . . . . . . . . . . 21 TRP N . 0.855 0.015 . . . . . . . . . . . . 22 TYR N . 0.77 0.07 . . . . . . . . . . . . 23 GLY N . 0.775 0.015 . . . . . . . . . . . . stop_ save_ save_order_parameter_list_Lipari-Szabo_4 _Saveframe_category S2_parameters _Details ; (a) The best-fit overall rotational correlation times are 8.2 0.1 ns (DPC), 11.1 0.1 ns (q=0.29), 21.0 0.5 ns (q=0.52), 23.3 0.8 ns (q=0.55) and 35.9 0.6 ns (q=0.69). The search space for the overall and internal motional parameters match those of the combined fit (see Data Analysis) except \u03c4i, which was fit over the range of 0-15 ns, and \u03c4R, which was fit over the range 5-15 ns (DPC), 10-25 ns (q=0.29), 15-35 ns (q=0.52 and q=0.55) and 30-50 ns (q=0.69). For fits without a heteronuclear NOE measurement (q=0.55 and q=0.69), the q=0.52 NOE dataset was used in the fits. (b) Reported ranges represent the one standard-deviation confidence region on the \u03c72-surface. ; loop_ _Sample_label $sample_4 stop_ _Sample_conditions_label $sample_conditions_5 _Mol_system_component_name HAfp23 _Tau_e_value_units . _Tau_s_value_units . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Atom_name _Model_fit _S2_value _S2_value_fit_error _Tau_e_value _Tau_e_value_fit_error _S2f_value _S2f_value_fit_error _S2s_value _S2s_value_fit_error _Tau_s_value _Tau_s_value_fit_error _S2H_value _S2H_value_fit_error _S2N_value _S2N_value_fit_error 3 PHE N . 0.725 0.045 . . . . . . . . . . . . 4 GLY N . 0.765 0.035 . . . . . . . . . . . . 5 ALA N . 0.85 0.01 . . . . . . . . . . . . 6 ILE N . 0.67 0.05 . . . . . . . . . . . . 7 ALA N . 0.795 0.035 . . . . . . . . . . . . 8 GLY N . 0.77 0.04 . . . . . . . . . . . . 9 PHE N . 0.66 0.05 . . . . . . . . . . . . 10 ILE N . 0.8 0.03 . . . . . . . . . . . . 11 GLU N . 0.855 0.005 . . . . . . . . . . . . 12 GLY N . 0.68 0.02 . . . . . . . . . . . . 13 GLY N . 0.88 0.01 . . . . . . . . . . . . 14 TRP N . 0.84 0.01 . . . . . . . . . . . . 15 THR N . 0.645 0.045 . . . . . . . . . . . . 16 GLY N . 0.82 0.02 . . . . . . . . . . . . 17 MET N . 0.835 0.015 . . . . . . . . . . . . 18 ILE N . 0.78 0.03 . . . . . . . . . . . . 19 ASP N . 0.765 0.035 . . . . . . . . . . . . 20 GLY N . 0.82 0.02 . . . . . . . . . . . . 21 TRP N . 0.845 0.005 . . . . . . . . . . . . 22 TYR N . 0.68 0.04 . . . . . . . . . . . . 23 GLY N . 0.78 0.01 . . . . . . . . . . . . stop_ save_ save_order_parameter_list_Lipari-Szabo_5 _Saveframe_category S2_parameters _Details ; (a) The best-fit overall rotational correlation times are 8.2 0.1 ns (DPC), 11.1 0.1 ns (q=0.29), 21.0 0.5 ns (q=0.52), 23.3 0.8 ns (q=0.55) and 35.9 0.6 ns (q=0.69). The search space for the overall and internal motional parameters match those of the combined fit (see Data Analysis) except \u03c4i, which was fit over the range of 0-15 ns, and \u03c4R, which was fit over the range 5-15 ns (DPC), 10-25 ns (q=0.29), 15-35 ns (q=0.52 and q=0.55) and 30-50 ns (q=0.69). For fits without a heteronuclear NOE measurement (q=0.55 and q=0.69), the q=0.52 NOE dataset was used in the fits. (b) Reported ranges represent the one standard-deviation confidence region on the \u03c72-surface. ; loop_ _Sample_label $sample_5 stop_ _Sample_conditions_label $sample_conditions_2 _Mol_system_component_name HAfp23 _Tau_e_value_units . _Tau_s_value_units . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Atom_name _Model_fit _S2_value _S2_value_fit_error _Tau_e_value _Tau_e_value_fit_error _S2f_value _S2f_value_fit_error _S2s_value _S2s_value_fit_error _Tau_s_value _Tau_s_value_fit_error _S2H_value _S2H_value_fit_error _S2N_value _S2N_value_fit_error 3 PHE N . 0.815 0.035 . . . . . . . . . . . . 4 GLY N . 0.605 0.035 . . . . . . . . . . . . 5 ALA N . 0.79 0.02 . . . . . . . . . . . . 6 ILE N . 0.665 0.045 . . . . . . . . . . . . 7 ALA N . 0.81 0.01 . . . . . . . . . . . . 8 GLY N . 0.82 0.01 . . . . . . . . . . . . 9 PHE N . 0.8 0.04 . . . . . . . . . . . . 10 ILE N . 0.82 0.01 . . . . . . . . . . . . 11 GLU N . 0.645 0.035 . . . . . . . . . . . . 12 GLY N . 0.73 0.04 . . . . . . . . . . . . 13 GLY N . 0.85 0.01 . . . . . . . . . . . . 14 TRP N . 0.83 0.01 . . . . . . . . . . . . 15 THR N . 0.7 0.04 . . . . . . . . . . . . 16 GLY N . 0.8 0.02 . . . . . . . . . . . . 17 MET N . 0.815 0.015 . . . . . . . . . . . . 18 ILE N . 0.79 0.03 . . . . . . . . . . . . 19 ASP N . 0.76 0.04 . . . . . . . . . . . . 20 GLY N . 0.77 0.03 . . . . . . . . . . . . 21 TRP N . 0.825 0.015 . . . . . . . . . . . . 22 TYR N . 0.73 0.04 . . . . . . . . . . . . 23 GLY N . 0.74 0.01 . . . . . . . . . . . . stop_ save_