data_5926 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Residual Dipolar Couplings of rubredoxin ; _BMRB_accession_number 5926 _BMRB_flat_file_name bmr5926.str _Entry_type original _Submission_date 2003-08-29 _Accession_date 2003-08-29 _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 Tian F. . . 2 Valafar H. . . 3 Prestegard J. H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count residual_dipolar_couplings 2 stop_ loop_ _Data_type _Data_type_count "residual dipolar couplings" 419 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-10-06 original author 'original release' 2003-12-18 update author 'update PDB ID (1RWD)' stop_ _Original_release_date 2003-08-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; A Dipolar Coupling Based Strategy for Simultaneous Resonance Assignment and Structure Determination of Protein Backbones ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 11716736 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tian F. . . 2 Valafar H. . . 3 Prestegard J. H. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 123 _Journal_issue 47 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11791 _Page_last 11796 _Year 2001 _Details . loop_ _Keyword 'residual dipolar couplings' stop_ save_ ################################## # Molecular system description # ################################## save_system_rubredoxin _Saveframe_category molecular_system _Mol_system_name Rubredoxin _Abbreviation_common rubredoxin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Rubredoxin $Rubredoxin 'ZINC (II) ION' $ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all other bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Rubredoxin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Rubredoxin _Name_variant 'W3Y, I23V, L32I' _Abbreviation_common rub _Molecular_mass . _Mol_thiol_state 'all other bound' _Details 'W3Y, I23V, L32I' ############################## # Polymer residue sequence # ############################## _Residue_count 53 _Mol_residue_sequence ; AKYVCKICGYIYDEDAGDPD NGVSPGTKFEEIPDDWVCPI CGAPKSEFEKLED ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 LYS 3 TYR 4 VAL 5 CYS 6 LYS 7 ILE 8 CYS 9 GLY 10 TYR 11 ILE 12 TYR 13 ASP 14 GLU 15 ASP 16 ALA 17 GLY 18 ASP 19 PRO 20 ASP 21 ASN 22 GLY 23 VAL 24 SER 25 PRO 26 GLY 27 THR 28 LYS 29 PHE 30 GLU 31 GLU 32 ILE 33 PRO 34 ASP 35 ASP 36 TRP 37 VAL 38 CYS 39 PRO 40 ILE 41 CYS 42 GLY 43 ALA 44 PRO 45 LYS 46 SER 47 GLU 48 PHE 49 GLU 50 LYS 51 LEU 52 GLU 53 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 13 09:56:56 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? 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 $Rubredoxin 'Pyrococcus furiosus' 2261 Archaea . Pyrococcus furiosus 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 $Rubredoxin 'recombinant technology' . . . . . 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 $Rubredoxin 4.5 mM [U-15N] 'Na phosphate buffer' 50 mM . NaCl 100 mM . D2O 10 % . H2O 90 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type Bi-cell _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Rubredoxin 2.5 mM [U-15N] 'Na phosphate buffer' 50 mM . NaCl 50 mM . '3:1 DMPC:DHPC' 7 % . CTAB 0.21 % . D2O 10 % . H2O 90 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Rubredoxin 4.5 mM [U-15N] 'Na phosphate buffer' 50 mM . NaCl 100 mM . 'pf1 phage' . mM . D2O 10 % . H2O 90 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N_coupled_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N coupled HSQC' _Sample_label . save_ save_soft_HNCA-E.COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'soft HNCA-E.COSY' _Sample_label . save_ save_modified_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'modified HNCO' _Sample_label . save_ ####################### # Sample conditions # ####################### save_Phage_cond _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.3 0.2 n/a temperature 298 1 K stop_ save_ save_Bicelle_cond _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.3 0.2 n/a temperature 310 1 K stop_ save_ save_Phage_residual_dipolar_couplings _Saveframe_category residual_dipolar_couplings _Details ; The data were collected at 500 and 800 MHz. The error is the estimated experimental precision. Our computational methods require the errors to be expanded because the ability to fit the data to a model is more affected by assumptions about local geometry (i.e bond lengths, planarity, orientation, etc.) ; _Sample_conditions_label . _Spectrometer_frequency_1H . _Text_data_format . _Text_data . loop_ _Sample_label $sample_3 stop_ loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value _Residual_dipolar_coupling_value_error 1DNH 2 LYS N 2 LYS H 6.0 ? ? . . . 1DNH 3 TYR N 3 TYR H 0.2 ? ? . . . 1DNH 4 VAL N 4 VAL H -3.1 ? ? . . . 1DNH 5 CYS N 5 CYS H -6.8 ? ? . . . 1DNH 6 LYS N 6 LYS H -3.3 ? ? . . . 1DNH 7 ILE N 7 ILE H 1.1 ? ? . . . 1DNH 8 CYS N 8 CYS H -0.8 ? ? . . . 1DNH 9 GLY N 9 GLY H -7.4 ? ? . . . 1DNH 10 TYR N 10 TYR H 3.3 ? ? . . . 1DNH 11 ILE N 11 ILE H -7.0 ? ? . . . 1DNH 12 TYR N 12 TYR H -1.6 ? ? . . . 1DNH 13 ASP N 13 ASP H 2.0 ? ? . . . 1DNH 14 GLU N 14 GLU H 5.1 ? ? . . . 1DNH 15 ASP N 15 ASP H 4.5 ? ? . . . 1DNH 16 ALA N 16 ALA H -0.3 ? ? . . . 1DNH 17 GLY N 17 GLY H 4.5 ? ? . . . 1DNH 18 ASP N 18 ASP H -0.2 ? ? . . . 1DNH 20 ASP N 20 ASP H 6.3 ? ? . . . 1DNH 21 ASN N 21 ASN H 8.0 ? ? . . . 1DNH 22 GLY N 22 GLY H -6.7 ? ? . . . 1DNH 23 VAL N 23 VAL H -5.2 ? ? . . . 1DNH 24 SER N 24 SER H -3.3 ? ? . . . 1DNH 26 GLY N 26 GLY H 0.3 ? ? . . . 1DNH 27 THR N 27 THR H -4.6 ? ? . . . 1DNH 28 LYS N 28 LYS H -1.0 ? ? . . . 1DNH 29 PHE N 29 PHE H 7.4 ? ? . . . 1DNH 30 GLU N 30 GLU H 6.8 ? ? . . . 1DNH 31 GLU N 31 GLU H -0.4 ? ? . . . 1DNH 32 ILE N 32 ILE H 7.3 ? ? . . . 1DNH 34 ASP N 34 ASP H -2.7 ? ? . . . 1DNH 35 ASP N 35 ASP H -0.2 ? ? . . . 1DNH 36 TRP N 36 TRP H -2.8 ? ? . . . 1DNH 37 VAL N 37 VAL H -3.1 ? ? . . . 1DNH 38 CYS N 38 CYS H -3.6 ? ? . . . 1DNH 40 ILE N 40 ILE H -1.2 ? ? . . . 1DNH 41 CYS N 41 CYS H 2.0 ? ? . . . 1DNH 42 GLY N 42 GLY H -1.1 ? ? . . . 1DNH 43 ALA N 43 ALA H -1.9 ? ? . . . 1DNH 45 LYS N 45 LYS H 7.2 ? ? . . . 1DNH 46 SER N 46 SER H 8.2 ? ? . . . 1DNH 47 GLU N 47 GLU H 4.9 ? ? . . . 1DNH 48 PHE N 48 PHE H -1.0 ? ? . . . 1DNH 49 GLU N 49 GLU H -7.9 ? ? . . . 1DNH 50 LYS N 50 LYS H -7.4 ? ? . . . 1DNH 51 LEU N 51 LEU H 2.6 ? ? . . . 1DNH 52 GLU N 52 GLU H -0.2 ? ? . . . 1DNH 53 ASP N 53 ASP H -0.7 ? ? . . . 1DCH 2 LYS C 2 LYS H -2.0 ? ? . . . 1DCH 3 TYR C 3 TYR H -2.9 ? ? . . . 1DCH 4 VAL C 4 VAL H -0.3 ? ? . . . 1DCH 5 CYS C 5 CYS H 2.3 ? ? . . . 1DCH 6 LYS C 6 LYS H 2.2 ? ? . . . 1DCH 7 ILE C 7 ILE H -1.2 ? ? . . . 1DCH 8 CYS C 8 CYS H -1.0 ? ? . . . 1DCH 9 GLY C 9 GLY H 1.6 ? ? . . . 1DCH 10 TYR C 10 TYR H -2.4 ? ? . . . 1DCH 11 ILE C 11 ILE H 1.8 ? ? . . . 1DCH 12 TYR C 12 TYR H 1.9 ? ? . . . 1DCH 13 ASP C 13 ASP H 0.3 ? ? . . . 1DCH 14 GLU C 14 GLU H 0.8 ? ? . . . 1DCH 15 ASP C 15 ASP H -1.7 ? ? . . . 1DCH 16 ALA C 16 ALA H -0.5 ? ? . . . 1DCH 17 GLY C 17 GLY H 0.9 ? ? . . . 1DCH 18 ASP C 18 ASP H -1.8 ? ? . . . 1DCH 20 ASP C 20 ASP H 0.6 ? ? . . . 1DCH 21 ASN C 21 ASN H -0.9 ? ? . . . 1DCH 22 GLY C 22 GLY H 1.7 ? ? . . . 1DCH 23 VAL C 23 VAL H 0.1 ? ? . . . 1DCH 24 SER C 24 SER H 1.3 ? ? . . . 1DCH 26 GLY C 26 GLY H -2.6 ? ? . . . 1DCH 27 THR C 27 THR H -0.6 ? ? . . . 1DCH 28 LYS C 28 LYS H 1.5 ? ? . . . 1DCH 29 PHE C 29 PHE H -4.4 ? ? . . . 1DCH 30 GLU C 30 GLU H -1.0 ? ? . . . 1DCH 31 GLU C 31 GLU H 3.3 ? ? . . . 1DCH 32 ILE C 32 ILE H -1.7 ? ? . . . 1DCH 34 ASP C 34 ASP H 0.5 ? ? . . . 1DCH 35 ASP C 35 ASP H -0.8 ? ? . . . 1DCH 36 TRP C 36 TRP H -1.0 ? ? . . . 1DCH 37 VAL C 37 VAL H 2.2 ? ? . . . 1DCH 38 CYS C 38 CYS H -0.5 ? ? . . . 1DCH 40 ILE C 40 ILE H -1.0 ? ? . . . 1DCH 41 CYS C 41 CYS H -0.3 ? ? . . . 1DCH 42 GLY C 42 GLY H 0.7 ? ? . . . 1DCH 43 ALA C 43 ALA H -2.5 ? ? . . . 1DCH 45 LYS C 45 LYS H -1.7 ? ? . . . 1DCH 46 SER C 46 SER H -0.7 ? ? . . . 1DCH 47 GLU C 47 GLU H 1.4 ? ? . . . 1DCH 48 PHE C 48 PHE H 1.5 ? ? . . . 1DCH 49 GLU C 49 GLU H -0.1 ? ? . . . 1DCH 50 LYS C 50 LYS H 1.9 ? ? . . . 1DCH 51 LEU C 51 LEU H 3.2 ? ? . . . 1DCH 52 GLU C 52 GLU H -0.3 ? ? . . . 1DCH 53 ASP C 53 ASP H 1.4 ? ? . . . 1DCN 2 LYS C 2 LYS N -0.4 ? ? . . . 1DCN 3 TYR C 3 TYR N 1.5 ? ? . . . 1DCN 4 VAL C 4 VAL N 0.7 ? ? . . . 1DCN 5 CYS C 5 CYS N 1.3 ? ? . . . 1DCN 6 LYS C 6 LYS N -1.6 ? ? . . . 1DCN 7 ILE C 7 ILE N 1.7 ? ? . . . 1DCN 8 CYS C 8 CYS N -1.2 ? ? . . . 1DCN 9 GLY C 9 GLY N -1.3 ? ? . . . 1DCN 10 TYR C 10 TYR N -0.8 ? ? . . . 1DCN 11 ILE C 11 ILE N -1.3 ? ? . . . 1DCN 12 TYR C 12 TYR N -0.5 ? ? . . . 1DCN 13 ASP C 13 ASP N -0.5 ? ? . . . 1DCN 14 GLU C 14 GLU N -1.8 ? ? . . . 1DCN 15 ASP C 15 ASP N 1.4 ? ? . . . 1DCN 16 ALA C 16 ALA N 0.2 ? ? . . . 1DCN 17 GLY C 17 GLY N -1.5 ? ? . . . 1DCN 18 ASP C 18 ASP N 1.6 ? ? . . . 1DCN 20 ASP C 20 ASP N -0.4 ? ? . . . 1DCN 21 ASN C 21 ASN N -0.8 ? ? . . . 1DCN 22 GLY C 22 GLY N -0.4 ? ? . . . 1DCN 23 VAL C 23 VAL N 0.9 ? ? . . . 1DCN 24 SER C 24 SER N -0.1 ? ? . . . 1DCN 26 GLY C 26 GLY N 0.2 ? ? . . . 1DCN 27 THR C 27 THR N -0.1 ? ? . . . 1DCN 28 LYS C 28 LYS N -1.7 ? ? . . . 1DCN 29 PHE C 29 PHE N 2.0 ? ? . . . 1DCN 30 GLU C 30 GLU N -0.6 ? ? . . . 1DCN 31 GLU C 31 GLU N -0.5 ? ? . . . 1DCN 32 ILE C 32 ILE N -1.5 ? ? . . . 1DCN 34 ASP C 34 ASP N -0.2 ? ? . . . 1DCN 35 ASP C 35 ASP N 0.0 ? ? . . . 1DCN 36 TRP C 36 TRP N 0.6 ? ? . . . 1DCN 37 VAL C 37 VAL N -1.5 ? ? . . . 1DCN 38 CYS C 38 CYS N 1.0 ? ? . . . 1DCN 40 ILE C 40 ILE N 2.0 ? ? . . . 1DCN 41 CYS C 41 CYS N -0.6 ? ? . . . 1DCN 42 GLY C 42 GLY N -0.7 ? ? . . . 1DCN 43 ALA C 43 ALA N 0.7 ? ? . . . 1DCN 45 LYS C 45 LYS N 0.9 ? ? . . . 1DCN 46 SER C 46 SER N -1.2 ? ? . . . 1DCN 48 PHE C 48 PHE N -0.6 ? ? . . . 1DCN 49 GLU C 49 GLU N 1.0 ? ? . . . 1DCN 50 LYS C 50 LYS N -1.0 ? ? . . . 1DCN 51 LEU C 51 LEU N -3.3 ? ? . . . 1DCN 52 GLU C 52 GLU N 0.4 ? ? . . . 1DCN 53 ASP C 53 ASP N 0.0 ? ? . . . 1DCAHA 2 LYS CA 2 LYS HA -20.0 ? ? . . . 1DCAHA 3 TYR CA 3 TYR HA -7.0 ? ? . . . 1DCAHA 4 VAL CA 4 VAL HA 5.0 ? ? . . . 1DCAHA 5 CYS CA 5 CYS HA 12.0 ? ? . . . 1DCAHA 6 LYS CA 6 LYS HA -10.0 ? ? . . . 1DCAHA 7 ILE CA 7 ILE HA 0.0 ? ? . . . 1DCAHA 8 CYS CA 8 CYS HA 2.0 ? ? . . . 1DCAHA 9 GLY CA 9 GLY HA -5.0 ? ? . . . 1DCAHA 10 TYR CA 10 TYR HA 13.4 ? ? . . . 1DCAHA 11 ILE CA 11 ILE HA 6.0 ? ? . . . 1DCAHA 12 TYR CA 12 TYR HA -7.0 ? ? . . . 1DCAHA 13 ASP CA 13 ASP HA -7.0 ? ? . . . 1DCAHA 14 GLU CA 14 GLU HA -13.0 ? ? . . . 1DCAHA 15 ASP CA 15 ASP HA 0.0 ? ? . . . 1DCAHA 16 ALA CA 16 ALA HA 7.0 ? ? . . . 1DCAHA 17 GLY CA 17 GLY HA 0.0 ? ? . . . 1DCAHA 18 ASP CA 18 ASP HA 9.0 ? ? . . . 1DCAHA 20 ASP CA 20 ASP HA -3.0 ? ? . . . 1DCAHA 21 ASN CA 21 ASN HA -18.0 ? ? . . . 1DCAHA 22 GLY CA 22 GLY HA 4.0 ? ? . . . 1DCAHA 23 VAL CA 23 VAL HA 8.0 ? ? . . . 1DCAHA 24 SER CA 24 SER HA 8.0 ? ? . . . 1DCAHA 26 GLY CA 26 GLY HA -28.0 ? ? . . . 1DCAHA 27 THR CA 27 THR HA 7.0 ? ? . . . 1DCAHA 28 LYS CA 28 LYS HA -4.0 ? ? . . . 1DCAHA 29 PHE CA 29 PHE HA -2.0 ? ? . . . 1DCAHA 30 GLU CA 30 GLU HA 2.0 ? ? . . . 1DCAHA 31 GLU CA 31 GLU HA 7.0 ? ? . . . 1DCAHA 32 ILE CA 32 ILE HA 2.0 ? ? . . . 1DCAHA 34 ASP CA 34 ASP HA -20.0 ? ? . . . 1DCAHA 35 ASP CA 35 ASP HA 0.0 ? ? . . . 1DCAHA 36 TRP CA 36 TRP HA -4.0 ? ? . . . 1DCAHA 37 VAL CA 37 VAL HA -5.0 ? ? . . . 1DCAHA 38 CYS CA 38 CYS HA -1.0 ? ? . . . 1DCAHA 40 ILE CA 40 ILE HA 8.0 ? ? . . . 1DCAHA 41 CYS CA 41 CYS HA 3.0 ? ? . . . 1DCAHA 42 GLY CA 42 GLY HA -20.0 ? ? . . . 1DCAHA 43 ALA CA 43 ALA HA -4.0 ? ? . . . 1DCAHA 45 LYS CA 45 LYS HA 5.0 ? ? . . . 1DCAHA 46 SER CA 46 SER HA 4.0 ? ? . . . 1DCAHA 47 GLU CA 47 GLU HA -1.0 ? ? . . . 1DCAHA 48 PHE CA 48 PHE HA 5.0 ? ? . . . 1DCAHA 49 GLU CA 49 GLU HA 8.0 ? ? . . . 1DCAHA 50 LYS CA 50 LYS HA -2.0 ? ? . . . 1DCAHA 51 LEU CA 51 LEU HA 2.5 ? ? . . . 1DCAHA 52 GLU CA 52 GLU HA -1.0 ? ? . . . 1DCAHA 53 ASP CA 53 ASP HA 0.0 ? ? . . . 1DHAH 2 LYS HA 2 LYS H -2.0 ? ? . . . 1DHAH 3 TYR HA 3 TYR H 1.1 ? ? . . . 1DHAH 4 VAL HA 4 VAL H 3.5 ? ? . . . 1DHAH 7 ILE HA 7 ILE H 0.9 ? ? . . . 1DHAH 8 CYS HA 8 CYS H 0.9 ? ? . . . 1DHAH 9 GLY HA 9 GLY H -2.0 ? ? . . . 1DHAH 10 TYR HA 10 TYR H 0.9 ? ? . . . 1DHAH 11 ILE HA 11 ILE H 0.5 ? ? . . . 1DHAH 12 TYR HA 12 TYR H -1.0 ? ? . . . 1DHAH 13 ASP HA 13 ASP H -0.2 ? ? . . . 1DHAH 14 GLU HA 14 GLU H -1.7 ? ? . . . 1DHAH 15 ASP HA 15 ASP H -1.2 ? ? . . . 1DHAH 16 ALA HA 16 ALA H 0.8 ? ? . . . 1DHAH 17 GLY HA 17 GLY H -5.8 ? ? . . . 1DHAH 18 ASP HA 18 ASP H 0.9 ? ? . . . 1DHAH 20 ASP HA 20 ASP H -1.5 ? ? . . . 1DHAH 21 ASN HA 21 ASN H -3.0 ? ? . . . 1DHAH 22 GLY HA 22 GLY H 3.2 ? ? . . . 1DHAH 23 VAL HA 23 VAL H 2.0 ? ? . . . 1DHAH 24 SER HA 24 SER H 7.7 ? ? . . . 1DHAH 26 GLY HA 26 GLY H 2.3 ? ? . . . 1DHAH 27 THR HA 27 THR H 2.4 ? ? . . . 1DHAH 28 LYS HA 28 LYS H -1.7 ? ? . . . 1DHAH 29 PHE HA 29 PHE H -5.0 ? ? . . . 1DHAH 30 GLU HA 30 GLU H -0.7 ? ? . . . 1DHAH 31 GLU HA 31 GLU H -2.5 ? ? . . . 1DHAH 32 ILE HA 32 ILE H 0.1 ? ? . . . 1DHAH 34 ASP HA 34 ASP H -1.3 ? ? . . . 1DHAH 35 ASP HA 35 ASP H 0.0 ? ? . . . 1DHAH 36 TRP HA 36 TRP H 3.3 ? ? . . . 1DHAH 37 VAL HA 37 VAL H -1.3 ? ? . . . 1DHAH 38 CYS HA 38 CYS H 0.0 ? ? . . . 1DHAH 40 ILE HA 40 ILE H 1.6 ? ? . . . 1DHAH 41 CYS HA 41 CYS H -1.0 ? ? . . . 1DHAH 42 GLY HA 42 GLY H -5.0 ? ? . . . 1DHAH 43 ALA HA 43 ALA H 3.3 ? ? . . . 1DHAH 45 LYS HA 45 LYS H -2.6 ? ? . . . 1DHAH 46 SER HA 46 SER H -2.0 ? ? . . . 1DHAH 47 GLU HA 47 GLU H -3.1 ? ? . . . 1DHAH 48 PHE HA 48 PHE H 1.0 ? ? . . . 1DHAH 49 GLU HA 49 GLU H 2.2 ? ? . . . 1DHAH 50 LYS HA 50 LYS H 2.5 ? ? . . . 1DHAH 51 LEU HA 51 LEU H 2.0 ? ? . . . 1DHAH 52 GLU HA 52 GLU H 1.7 ? ? . . . 1DHAH 53 ASP HA 53 ASP H 0.0 ? ? . . . 1DHAH 1 ALA HA 2 LYS H -0.5 ? ? . . . 1DHAH 2 LYS HA 3 TYR H -0.8 ? ? . . . 1DHAH 3 TYR HA 4 VAL H 3.5 ? ? . . . 1DHAH 4 VAL HA 5 CYS H -1.5 ? ? . . . 1DHAH 6 LYS HA 7 ILE H -2.5 ? ? . . . 1DHAH 7 ILE HA 8 CYS H -2.5 ? ? . . . 1DHAH 8 CYS HA 9 GLY H 1.5 ? ? . . . 1DHAH 10 TYR HA 11 ILE H 1.0 ? ? . . . 1DHAH 11 ILE HA 12 TYR H 1.2 ? ? . . . 1DHAH 12 TYR HA 13 ASP H 0.0 ? ? . . . 1DHAH 14 GLU HA 15 ASP H 1.5 ? ? . . . 1DHAH 15 ASP HA 16 ALA H 3.5 ? ? . . . 1DHAH 16 ALA HA 17 GLY H -0.5 ? ? . . . 1DHAH 19 PRO HA 20 ASP H 1.0 ? ? . . . 1DHAH 20 ASP HA 21 ASN H 0.0 ? ? . . . 1DHAH 21 ASN HA 22 GLY H 2.0 ? ? . . . 1DHAH 23 VAL HA 24 SER H 0.5 ? ? . . . 1DHAH 25 PRO HA 26 GLY H -0.5 ? ? . . . 1DHAH 27 THR HA 28 LYS H 1.2 ? ? . . . 1DHAH 28 LYS HA 29 PHE H 1.8 ? ? . . . 1DHAH 29 PHE HA 30 GLU H -0.8 ? ? . . . 1DHAH 30 GLU HA 31 GLU H 2.8 ? ? . . . 1DHAH 31 GLU HA 32 ILE H 1.0 ? ? . . . 1DHAH 32 ILE HA 34 ASP H 0.5 ? ? . . . 1DHAH 34 ASP HA 35 ASP H 0.0 ? ? . . . 1DHAH 35 ASP HA 36 TRP H -0.5 ? ? . . . 1DHAH 36 TRP HA 37 VAL H -1.0 ? ? . . . 1DHAH 39 PRO HA 40 ILE H -1.0 ? ? . . . 1DHAH 40 ILE HA 41 CYS H 2.5 ? ? . . . 1DHAH 44 PRO HA 45 LYS H 1.5 ? ? . . . 1DHAH 46 SER HA 47 GLU H -1.0 ? ? . . . 1DHAH 48 PHE HA 49 GLU H -4.0 ? ? . . . 1DHAH 49 GLU HA 50 LYS H -3.5 ? ? . . . 1DHAH 50 LYS HA 51 LEU H -2.0 ? ? . . . 1DHAH 52 GLU HA 53 ASP H -2.5 ? ? . . . stop_ save_ save_Bicelle_residual_dipolar_couplings _Saveframe_category residual_dipolar_couplings _Details ; The data were collected at 500 and 800 MHz. The error is the estimated experimental precision. Our computational methods require the errors to be expanded because the ability to fit the data to a model is more affected by assumptions about local geometry (i.e bond lengths, planarity, orientation, etc.) ; _Sample_conditions_label . _Spectrometer_frequency_1H . _Text_data_format . _Text_data . loop_ _Sample_label $sample_2 stop_ loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value _Residual_dipolar_coupling_value_error 1DHN 2 LYS H 2 LYS N 10.1 ? ? . . . 1DHN 3 TYR H 3 TYR N 10.6 ? ? . . . 1DHN 4 VAL H 4 VAL N 2.6 ? ? . . . 1DHN 5 CYS H 5 CYS N 6.9 ? ? . . . 1DHN 6 LYS H 6 LYS N -16.5 ? ? . . . 1DHN 7 ILE H 7 ILE N 2.5 ? ? . . . 1DHN 8 CYS H 8 CYS N -13.7 ? ? . . . 1DHN 9 GLY H 9 GLY N -5.6 ? ? . . . 1DHN 10 TYR H 10 TYR N 5.6 ? ? . . . 1DHN 11 ILE H 11 ILE N -1.6 ? ? . . . 1DHN 12 TYR H 12 TYR N 14.7 ? ? . . . 1DHN 13 ASP H 13 ASP N 2.1 ? ? . . . 1DHN 14 GLU H 14 GLU N 12.6 ? ? . . . 1DHN 15 ASP H 15 ASP N 5.6 ? ? . . . 1DHN 16 ALA H 16 ALA N 18.1 ? ? . . . 1DHN 17 GLY H 17 GLY N 11.5 ? ? . . . 1DHN 18 ASP H 18 ASP N -9.0 ? ? . . . 1DHN 20 ASP H 20 ASP N 6.7 ? ? . . . 1DHN 21 ASN H 21 ASN N 2.4 ? ? . . . 1DHN 22 GLY H 22 GLY N 3.5 ? ? . . . 1DHN 23 VAL H 23 VAL N -22.7 ? ? . . . 1DHN 24 SER H 24 SER N -8.9 ? ? . . . 1DHN 27 THR H 27 THR N -18.5 ? ? . . . 1DHN 28 LYS H 28 LYS N -14.5 ? ? . . . 1DHN 29 PHE H 29 PHE N 6.8 ? ? . . . 1DHN 30 GLU H 30 GLU N 3.5 ? ? . . . 1DHN 31 GLU H 31 GLU N 1.8 ? ? . . . 1DHN 32 ILE H 32 ILE N 11.9 ? ? . . . 1DHN 35 ASP H 35 ASP N 2.1 ? ? . . . 1DHN 36 TRP H 36 TRP N -22.2 ? ? . . . 1DHN 37 VAL H 37 VAL N 15.9 ? ? . . . 1DHN 38 CYS H 38 CYS N 18.3 ? ? . . . 1DHN 40 ILE H 40 ILE N -7.5 ? ? . . . 1DHN 41 CYS H 41 CYS N -13.6 ? ? . . . 1DHN 43 ALA H 43 ALA N -3.9 ? ? . . . 1DHN 45 LYS H 45 LYS N 7.9 ? ? . . . 1DHN 46 SER H 46 SER N 5.8 ? ? . . . 1DHN 47 GLU H 47 GLU N 13.7 ? ? . . . 1DHN 48 PHE H 48 PHE N -9.7 ? ? . . . 1DHN 49 GLU H 49 GLU N -13.3 ? ? . . . 1DHN 50 LYS H 50 LYS N -0.5 ? ? . . . 1DHC 2 LYS H 2 LYS C -6.0 ? ? . . . 1DHC 3 TYR H 3 TYR C -3.1 ? ? . . . 1DHC 4 VAL H 4 VAL C -4.5 ? ? . . . 1DHC 5 CYS H 5 CYS C 1.8 ? ? . . . 1DHC 7 ILE H 7 ILE C -5.0 ? ? . . . 1DHC 9 GLY H 9 GLY C 8.6 ? ? . . . 1DHC 10 TYR H 10 TYR C -3.5 ? ? . . . 1DHC 11 ILE H 11 ILE C -5.7 ? ? . . . 1DHC 12 TYR H 12 TYR C -3.0 ? ? . . . 1DHC 13 ASP H 13 ASP C -3.7 ? ? . . . 1DHC 15 ASP H 15 ASP C -0.9 ? ? . . . 1DHC 16 ALA H 16 ALA C 0.5 ? ? . . . 1DHC 17 GLY H 17 GLY C -4.3 ? ? . . . 1DHC 18 ASP H 18 ASP C -2.1 ? ? . . . 1DHC 20 ASP H 20 ASP C 1.5 ? ? . . . 1DHC 21 ASN H 21 ASN C -0.6 ? ? . . . 1DHC 22 GLY H 22 GLY C -5.1 ? ? . . . 1DHC 23 VAL H 23 VAL C 0.6 ? ? . . . 1DHC 24 SER H 24 SER C 6.4 ? ? . . . 1DHC 27 THR H 27 THR C 4.6 ? ? . . . 1DHC 28 LYS H 28 LYS C 6.3 ? ? . . . 1DHC 29 PHE H 29 PHE C -4.7 ? ? . . . 1DHC 30 GLU H 30 GLU C 4.2 ? ? . . . 1DHC 31 GLU H 31 GLU C -3.0 ? ? . . . 1DHC 32 ILE H 32 ILE C -3.0 ? ? . . . 1DHC 35 ASP H 35 ASP C -6.1 ? ? . . . 1DHC 36 TRP H 36 TRP C 1.2 ? ? . . . 1DHC 37 VAL H 37 VAL C 0.2 ? ? . . . 1DHC 38 CYS H 38 CYS C -5.5 ? ? . . . 1DHC 40 ILE H 40 ILE C -3.3 ? ? . . . 1DHC 41 CYS H 41 CYS C -1.6 ? ? . . . 1DHC 43 ALA H 43 ALA C -4.0 ? ? . . . 1DHC 45 LYS H 45 LYS C -5.2 ? ? . . . 1DHC 46 SER H 46 SER C -4.6 ? ? . . . 1DHC 47 GLU H 47 GLU C 0.4 ? ? . . . 1DHC 48 PHE H 48 PHE C 7.0 ? ? . . . 1DHC 49 GLU H 49 GLU C -1.5 ? ? . . . 1DHC 50 LYS H 50 LYS C 5.1 ? ? . . . 1DHACA 2 LYS HA 2 LYS CA -27.0 ? ? . . . 1DHACA 3 TYR HA 3 TYR CA -18.0 ? ? . . . 1DHACA 4 VAL HA 4 VAL CA -22.0 ? ? . . . 1DHACA 5 CYS HA 5 CYS CA 20.0 ? ? . . . 1DHACA 7 ILE HA 7 ILE CA -26.0 ? ? . . . 1DHACA 8 CYS HA 8 CYS CA 35.0 ? ? . . . 1DHACA 10 TYR HA 10 TYR CA -15.0 ? ? . . . 1DHACA 11 ILE HA 11 ILE CA -17.0 ? ? . . . 1DHACA 12 TYR HA 12 TYR CA -15.0 ? ? . . . 1DHACA 13 ASP HA 13 ASP CA -23.0 ? ? . . . 1DHACA 14 GLU HA 14 GLU CA -20.0 ? ? . . . 1DHACA 15 ASP HA 15 ASP CA 30.0 ? ? . . . 1DHACA 16 ALA HA 16 ALA CA -40.0 ? ? . . . 1DHACA 17 GLY HA 17 GLY CA -25.0 ? ? . . . 1DHACA 18 ASP HA 18 ASP CA 23.0 ? ? . . . 1DHACA 20 ASP HA 20 ASP CA -31.0 ? ? . . . 1DHACA 21 ASN HA 21 ASN CA -6.0 ? ? . . . 1DHACA 22 GLY HA 22 GLY CA -57.0 ? ? . . . 1DHACA 23 VAL HA 23 VAL CA 38.0 ? ? . . . 1DHACA 24 SER HA 24 SER CA 13.0 ? ? . . . 1DHACA 27 THR HA 27 THR CA 45.0 ? ? . . . 1DHACA 28 LYS HA 28 LYS CA -6.0 ? ? . . . 1DHACA 29 PHE HA 29 PHE CA 16.0 ? ? . . . 1DHACA 30 GLU HA 30 GLU CA -23.0 ? ? . . . 1DHACA 31 GLU HA 31 GLU CA 2.0 ? ? . . . 1DHACA 32 ILE HA 32 ILE CA -25.0 ? ? . . . 1DHACA 35 ASP HA 35 ASP CA -26.0 ? ? . . . 1DHACA 36 TRP HA 36 TRP CA -3.0 ? ? . . . 1DHACA 37 VAL HA 37 VAL CA -13.0 ? ? . . . 1DHACA 38 CYS HA 38 CYS CA 5.0 ? ? . . . 1DHACA 41 CYS HA 41 CYS CA 47.0 ? ? . . . 1DHACA 43 ALA HA 43 ALA CA -27.0 ? ? . . . 1DHACA 45 LYS HA 45 LYS CA -10.0 ? ? . . . 1DHACA 47 GLU HA 47 GLU CA -33.0 ? ? . . . 1DHACA 48 PHE HA 48 PHE CA 42.0 ? ? . . . 1DHACA 49 GLU HA 49 GLU CA 35.0 ? ? . . . 1DHACA 50 LYS HA 50 LYS CA -27.0 ? ? . . . 1DHAH 2 LYS HA 2 LYS H 0.0 ? ? . . . 1DHAH 3 TYR HA 3 TYR H -10.4 ? ? . . . 1DHAH 4 VAL HA 4 VAL H 5.0 ? ? . . . 1DHAH 5 CYS HA 5 CYS H -0.4 ? ? . . . 1DHAH 7 ILE HA 7 ILE H 1.3 ? ? . . . 1DHAH 8 CYS HA 8 CYS H 7.4 ? ? . . . 1DHAH 9 GLY HA 9 GLY H -7.0 ? ? . . . 1DHAH 10 TYR HA 10 TYR H -6.5 ? ? . . . 1DHAH 11 ILE HA 11 ILE H 2.0 ? ? . . . 1DHAH 12 TYR HA 12 TYR H -4.0 ? ? . . . 1DHAH 14 GLU HA 14 GLU H 2.8 ? ? . . . 1DHAH 15 ASP HA 15 ASP H -1.5 ? ? . . . 1DHAH 16 ALA HA 16 ALA H -5.5 ? ? . . . 1DHAH 17 GLY HA 17 GLY H -10.0 ? ? . . . 1DHAH 18 ASP HA 18 ASP H 9.9 ? ? . . . 1DHAH 20 ASP HA 20 ASP H -2.5 ? ? . . . 1DHAH 21 ASN HA 21 ASN H -4.0 ? ? . . . 1DHAH 23 VAL HA 23 VAL H 9.5 ? ? . . . 1DHAH 24 SER HA 24 SER H -2.8 ? ? . . . 1DHAH 27 THR HA 27 THR H 7.4 ? ? . . . 1DHAH 28 LYS HA 28 LYS H -6.0 ? ? . . . 1DHAH 29 PHE HA 29 PHE H 0.0 ? ? . . . 1DHAH 30 GLU HA 30 GLU H -3.2 ? ? . . . 1DHAH 31 GLU HA 31 GLU H 0.0 ? ? . . . 1DHAH 32 ILE HA 32 ILE H 0.6 ? ? . . . 1DHAH 35 ASP HA 35 ASP H 5.0 ? ? . . . 1DHAH 36 TRP HA 36 TRP H 2.3 ? ? . . . 1DHAH 37 VAL HA 37 VAL H -7.0 ? ? . . . 1DHAH 40 ILE HA 40 ILE H 4.1 ? ? . . . 1DHAH 41 CYS HA 41 CYS H 4.2 ? ? . . . 1DHAH 43 ALA HA 43 ALA H -1.5 ? ? . . . 1DHAH 45 LYS HA 45 LYS H -2.1 ? ? . . . 1DHAH 47 GLU HA 47 GLU H -6.7 ? ? . . . 1DHAH 48 PHE HA 48 PHE H 2.5 ? ? . . . 1DHAH 49 GLU HA 49 GLU H 6.7 ? ? . . . 1DHAH 50 LYS HA 50 LYS H -5.5 ? ? . . . stop_ save_