data_4320 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H-15N and 1H-13C Dipolar Splittings and Calculated Dipolar Shifts for Reduced Clostridium Pasteurianum Rubredoxin ; _BMRB_accession_number 4320 _BMRB_flat_file_name bmr4320.str _Entry_type original _Submission_date 1998-08-01 _Accession_date 1998-08-06 _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 Volkman Brian F. . 2 Wilkens Steven J. . 3 Westler William M. . 4 Lee Andrew L. . 5 Beger Richard . . 6 Xia Bin . . 7 Markley John L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count coupling_constants 4 residual_dipolar_couplings 2 stop_ loop_ _Data_type _Data_type_count "coupling constants" 109 "residual dipolar couplings" 53 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-01-06 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 4319 'dipolar coupling data of the oxidized form.' 4050 'chemical shift data of the reduced form.' 4051 'chemical shift data of the oxidized form.' stop_ _Original_release_date 2010-01-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Redox-dependent magnetic alignment of Clostridium pasterianum rubredoxin: measurement of magnetic susceptibility anisotropy and prediction of pseudocontact shift contributions ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Volkman Brian F. . 2 Wilkens Steven J. . 3 Westler William M. . 4 Lee Andrew L. . 5 Beger Richard . . 6 Xia Bin . . 7 Markley John L. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 121 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4677 _Page_last 4688 _Year 1999 _Details . loop_ _Keyword NMR 'Nuclear Magnetic Resonance' 'Rubredoxin reduced' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_citation_one _Saveframe_category citation _Citation_full ; Tjandra, N. & Bax, A., J. Magn. Reson. 124, 512-515, 1997. ; _Citation_title 'Measurement of dipolar contributions to 1JCH splittings from magnetic-field dependence of J modulation in two-dimensional NMR spectra.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 9169226 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tjandra N . . 2 Bax A . . stop_ _Journal_abbreviation 'J. Magn. Reson.' _Journal_name_full 'Journal of magnetic resonance (San Diego, Calif. : 1997)' _Journal_volume 124 _Journal_issue 2 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 512 _Page_last 515 _Year 1997 _Details . save_ save_citation_two _Saveframe_category citation _Citation_full ; Tjandra, N., Grzesiek, S. & Bax, A., J. Am. Chem. Soc., 118, 6264-6272, 1996. ; _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_system_Rubredoxin-red _Saveframe_category molecular_system _Mol_system_name 'Reduced Rubredoxin' _Abbreviation_common Rdx _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Reduced Rubredoxin' $Rdx FE2 $FE2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic yes _System_thiol_state 'all other bound' loop_ _Biological_function ; Rubredoxin is a component of the electron transport system and its function is undetermined ; stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Rdx _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'rubredoxin peptide' _Abbreviation_common Rdx _Molecular_mass 6040 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 54 _Mol_residue_sequence ; MKKYTCTVCGYIYNPEDGDP DNGVNPGTDFKDIPDDWVCP LCGVGKDQFEEVEE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 LYS 4 TYR 5 THR 6 CYS 7 THR 8 VAL 9 CYS 10 GLY 11 TYR 12 ILE 13 TYR 14 ASN 15 PRO 16 GLU 17 ASP 18 GLY 19 ASP 20 PRO 21 ASP 22 ASN 23 GLY 24 VAL 25 ASN 26 PRO 27 GLY 28 THR 29 ASP 30 PHE 31 LYS 32 ASP 33 ILE 34 PRO 35 ASP 36 ASP 37 TRP 38 VAL 39 CYS 40 PRO 41 LEU 42 CYS 43 GLY 44 VAL 45 GLY 46 LYS 47 ASP 48 GLN 49 PHE 50 GLU 51 GLU 52 VAL 53 GLU 54 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-13 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 4050 "rubredoxin peptide" 100.00 54 100.00 100.00 6.32e-30 BMRB 4051 "rubredoxin peptide" 100.00 54 100.00 100.00 6.32e-30 BMRB 4066 rubredoxin 100.00 54 100.00 100.00 6.32e-30 BMRB 4137 rubredoxin 100.00 54 100.00 100.00 6.32e-30 BMRB 4182 "reduced rubredoxin" 100.00 54 100.00 100.00 6.32e-30 BMRB 4319 "rubredoxin peptide" 100.00 54 100.00 100.00 6.32e-30 PDB 1B13 "Clostridium Pasteurianum Rubredoxin G10a Mutant" 100.00 54 98.15 98.15 1.91e-29 PDB 1B2J "Clostridium Pasteurianum Rubredoxin G43a Mutant" 100.00 54 98.15 98.15 1.91e-29 PDB 1BE7 "Clostridium Pasteurianum Rubredoxin C42s Mutant" 100.00 54 98.15 98.15 4.65e-29 PDB 1BFY "Solution Structure Of Reduced Clostridium Pasteurianum Rubredoxin, Nmr, 20 Structures" 98.15 54 100.00 100.00 6.80e-29 PDB 1C09 "Rubredoxin V44a Cp" 100.00 54 98.15 98.15 1.54e-29 PDB 1FHH "X-Ray Crystal Structure Of Oxidized Rubredoxin" 100.00 54 100.00 100.00 6.32e-30 PDB 1FHM "X-Ray Crystal Structure Of Reduced Rubredoxin" 100.00 54 100.00 100.00 6.32e-30 PDB 1IRN "Rubredoxin (zn-substituted) At 1.2 Angstroms Resolution" 100.00 54 100.00 100.00 6.32e-30 PDB 1IRO "Rubredoxin (Oxidized, Fe(Iii)) At 1.1 Angstroms Resolution" 100.00 54 100.00 100.00 6.32e-30 PDB 1R0F "Gallium-Substituted Rubredoxin" 100.00 54 100.00 100.00 6.32e-30 PDB 1R0G "Mercury-Substituted Rubredoxin" 100.00 54 100.00 100.00 6.32e-30 PDB 1R0H "Cobalt-Substituted Rubredoxin" 100.00 54 100.00 100.00 6.32e-30 PDB 1R0I "Cadmium-Substituted Rubredoxin" 100.00 54 100.00 100.00 6.32e-30 PDB 1R0J "Nickel-Substituted Rubredoxin" 100.00 54 100.00 100.00 6.32e-30 PDB 1SMM "Crystal Structure Of Cp Rd L41a Mutant In Oxidized State" 100.00 54 98.15 98.15 3.22e-29 PDB 1SMU "Crystal Structure Of Cp Rd L41a Mutant In Reduced State 1 (Drop-Reduced)" 100.00 54 98.15 98.15 3.22e-29 PDB 1SMW "Crystal Structure Of Cp Rd L41a Mutant In Reduced State 2 (Soaked)" 100.00 54 98.15 98.15 3.22e-29 PDB 1T9O "Crystal Structure Of V44g Cp Rubredoxin" 100.00 54 98.15 98.15 8.01e-29 PDB 1T9Q "Crystal Structure Of V44l Cp Rubredoxin" 100.00 54 98.15 100.00 1.27e-29 PDB 4MBS "Crystal Structure Of The Ccr5 Chemokine Receptor" 100.00 414 100.00 100.00 3.30e-35 PDB 4XNV "The Human P2y1 Receptor In Complex With Bptu" 100.00 421 100.00 100.00 4.50e-35 PDB 4XNW "The Human P2y1 Receptor In Complex With Mrs2500" 100.00 421 100.00 100.00 4.50e-35 GB AAA23279 "rubredoxin [Clostridium pasteurianum]" 100.00 54 100.00 100.00 6.32e-30 GB AJA49845 "rubredoxin [Clostridium pasteurianum DSM 525 = ATCC 6013]" 100.00 54 100.00 100.00 6.32e-30 GB AJA53833 "rubredoxin [Clostridium pasteurianum DSM 525 = ATCC 6013]" 100.00 54 100.00 100.00 6.32e-30 GB ELP57804 "Rubredoxin [Clostridium pasteurianum DSM 525 = ATCC 6013]" 100.00 54 100.00 100.00 6.32e-30 GB KER11884 "Rubredoxin domain containing protein [Clostridium pasteurianum DSM 525 = ATCC 6013]" 100.00 54 100.00 100.00 6.32e-30 REF WP_003447684 "rubredoxin [Clostridium pasteurianum]" 100.00 54 100.00 100.00 6.32e-30 SP P00268 "RecName: Full=Rubredoxin; Short=Rd" 100.00 54 100.00 100.00 6.32e-30 stop_ save_ ############# # Ligands # ############# save_FE2 _Saveframe_category ligand _Mol_type non-polymer _Name_common "FE2 (FE (II) ION)" _BMRB_code . _PDB_code FE2 _Molecular_mass 55.845 _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 Wed Jul 13 15:47:36 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons FE FE FE . 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 $Rdx 'C. pasteurianum' 1501 Eubacteria . Clostridium pasteurianum stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $Rdx 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3)pLysS plasmid pET3a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Rdx . mM 4 6 [U-15N] 'phosphate buffer' 50 mM . . . stop_ save_ save_sample_two _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Rdx . mM 4 6 [U-13C] 'phosphate buffer' 50 mM . . . stop_ save_ ############################ # Computer software used # ############################ save_FELIX95 _Saveframe_category software _Name FELIX95 _Version . loop_ _Vendor _Address _Electronic_address 'Molecular Simulations' . . stop_ loop_ _Task 'process raw NMR spectral data from spectrometers' stop_ _Details . save_ save_dipfit _Saveframe_category software _Name 'in-house FORTRAN program' _Version . loop_ _Task ; Perform Levenberg-Marquart non-linear least-squares 2- 3- or 4-parameter fit of dipolar coupling data to extract one-bond NH or CH couplings. ; stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 400 _Details . save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_two save_ save__2 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_conditions_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.2 n/a temperature 283 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_Rubredoxin-re _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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 internal indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 internal indirect . . . 0.101329118 stop_ save_ ######################## # Coupling constants # ######################## save_750_CH _Saveframe_category coupling_constants _Details . loop_ _Software_label $dipfit $FELIX95 stop_ loop_ _Sample_label $sample_two stop_ _Sample_conditions_label $conditions_one _Spectrometer_frequency_1H . _Mol_system_component_name 'Reduced Rubredoxin' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 1JCAHA 1 MET CA 1 MET HA 147.472 . . 0.006 2 1JCAHA 2 LYS CA 2 LYS HA 141.231 . . 0.027 3 1JCAHA 3 LYS CA 3 LYS HA 140.127 . . 0.001 4 1JCAHA 4 TYR CA 4 TYR HA 141.509 . . 0.011 5 1JCAHA 14 ASN CA 14 ASN HA 139.704 . . 0.091 6 1JCAHA 15 PRO CA 15 PRO HA 150.453 . . 0.007 7 1JCAHA 16 GLU CA 16 GLU HA 146.561 . . 0.015 8 1JCAHA 19 ASP CA 19 ASP HA 141.771 . . 0.059 9 1JCAHA 20 PRO CA 20 PRO HA 151.430 . . 0.002 10 1JCAHA 22 ASN CA 22 ASN HA 135.848 . . 0.032 11 1JCAHA 24 VAL CA 24 VAL HA 141.542 . . 0.001 12 1JCAHA 25 ASN CA 25 ASN HA 144.950 . . 0.026 13 1JCAHA 26 PRO CA 26 PRO HA 146.048 . . 0.007 14 1JCAHA 30 PHE CA 30 PHE HA 148.204 . . 0.040 15 1JCAHA 31 LYS CA 31 LYS HA 149.268 . . 0.017 16 1JCAHA 33 ILE CA 33 ILE HA 144.050 . . 0.005 17 1JCAHA 34 PRO CA 34 PRO HA 146.659 . . 0.013 18 1JCAHA 35 ASP CA 35 ASP HA 141.878 . . 0.011 19 1JCAHA 36 ASP CA 36 ASP HA 142.379 . . 0.013 20 1JCAHA 37 TRP CA 37 TRP HA 145.315 . . 0.027 21 1JCAHA 47 ASP CA 47 ASP HA 143.714 . . 0.029 22 1JCAHA 50 GLU CA 50 GLU HA 141.752 . . 0.016 23 1JCAHA 51 GLU CA 51 GLU HA 144.446 . . 0.049 24 1JCAHA 54 GLU CA 54 GLU HA 140.798 . . 0.054 stop_ save_ save_400_CH _Saveframe_category coupling_constants _Details . loop_ _Software_label $dipfit $FELIX95 stop_ loop_ _Sample_label $sample_two stop_ _Sample_conditions_label $conditions_one _Spectrometer_frequency_1H . _Mol_system_component_name 'Reduced Rubredoxin' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 1JCAHA 1 MET CA 1 MET HA 146.910 . . 0.053 2 1JCAHA 2 LYS CA 2 LYS HA 142.064 . . 0.100 3 1JCAHA 4 TYR CA 4 TYR HA 142.814 . . 0.228 4 1JCAHA 15 PRO CA 15 PRO HA 151.687 . . 0.074 5 1JCAHA 16 GLU CA 16 GLU HA 147.306 . . 0.012 6 1JCAHA 20 PRO CA 20 PRO HA 151.337 . . 0.006 7 1JCAHA 22 ASN CA 22 ASN HA 138.058 . . 0.062 8 1JCAHA 24 VAL CA 24 VAL HA 141.883 . . 0.001 9 1JCAHA 25 ASN CA 25 ASN HA 144.856 . . 0.054 10 1JCAHA 26 PRO CA 26 PRO HA 146.167 . . 0.316 11 1JCAHA 30 PHE CA 30 PHE HA 149.680 . . 0.040 12 1JCAHA 31 LYS CA 31 LYS HA 147.255 . . 0.015 13 1JCAHA 33 ILE CA 33 ILE HA 143.658 . . 0.058 14 1JCAHA 34 PRO CA 34 PRO HA 147.023 . . 0.009 15 1JCAHA 35 ASP CA 35 ASP HA 144.021 . . 0.127 16 1JCAHA 36 ASP CA 36 ASP HA 140.323 . . 0.121 17 1JCAHA 37 TRP CA 37 TRP HA 146.331 . . 0.048 18 1JCAHA 47 ASP CA 47 ASP HA 144.620 . . 0.129 19 1JCAHA 50 GLU CA 50 GLU HA 140.839 . . 0.045 20 1JCAHA 51 GLU CA 51 GLU HA 144.349 . . 0.047 21 1JCAHA 54 GLU CA 54 GLU HA 141.506 . . 0.034 stop_ save_ save_750_NH _Saveframe_category coupling_constants _Details . loop_ _Software_label $dipfit $FELIX95 stop_ loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $conditions_one _Spectrometer_frequency_1H . _Mol_system_component_name 'Reduced Rubredoxin' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 1JHNN 2 LYS H 2 LYS N 93.644 . . 0.001 2 1JHNN 3 LYS H 3 LYS N 90.748 . . 0.001 3 1JHNN 5 THR H 5 THR N 93.012 . . 0.019 4 1JHNN 13 TYR H 13 TYR N 91.939 . . 0.747 5 1JHNN 14 ASN H 14 ASN N 92.942 . . 0.001 6 1JHNN 16 GLU H 16 GLU N 91.780 . . 0.001 7 1JHNN 17 ASP H 17 ASP N 92.754 . . 0.001 8 1JHNN 18 GLY H 18 GLY N 93.042 . . 0.006 9 1JHNN 19 ASP H 19 ASP N 90.486 . . 0.004 10 1JHNN 21 ASP H 21 ASP N 92.902 . . 0.000 11 1JHNN 22 ASN H 22 ASN N 91.004 . . 0.004 12 1JHNN 23 GLY H 23 GLY N 95.252 . . 0.001 13 1JHNN 24 VAL H 24 VAL N 92.980 . . 0.002 14 1JHNN 25 ASN H 25 ASN N 95.679 . . 0.001 15 1JHNN 27 GLY H 27 GLY N 93.353 . . 0.065 16 1JHNN 28 THR H 28 THR N 92.672 . . 0.055 17 1JHNN 29 ASP H 29 ASP N 93.737 . . 0.068 18 1JHNN 30 PHE H 30 PHE N 92.215 . . 0.073 19 1JHNN 31 LYS H 31 LYS N 92.665 . . 0.055 20 1JHNN 32 ASP H 32 ASP N 92.980 . . 0.060 21 1JHNN 33 ILE H 33 ILE N 92.312 . . 0.063 22 1JHNN 35 ASP H 35 ASP N 92.276 . . 0.000 23 1JHNN 36 ASP H 36 ASP N 93.793 . . 0.006 24 1JHNN 37 TRP H 37 TRP N 93.233 . . 0.002 25 1JHNN 38 VAL H 38 VAL N 93.465 . . 0.008 26 1JHNN 46 LYS H 46 LYS N 88.960 . . 0.020 27 1JHNN 47 ASP H 47 ASP N 92.574 . . 0.180 28 1JHNN 50 GLU H 50 GLU N 93.069 . . 0.058 29 1JHNN 51 GLU H 51 GLU N 95.182 . . 0.066 30 1JHNN 52 VAL H 52 VAL N 92.853 . . 0.073 31 1JHNN 53 GLU H 53 GLU N 93.674 . . 0.003 32 1JHNN 54 GLU H 54 GLU N 92.624 . . 0.001 stop_ save_ save_400_NH _Saveframe_category coupling_constants _Details . loop_ _Software_label $dipfit $FELIX95 stop_ loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $conditions_one _Spectrometer_frequency_1H . _Mol_system_component_name 'Reduced Rubredoxin' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 1JHNN 2 LYS H 2 LYS N 93.493 . . 0.017 2 1JHNN 3 LYS H 3 LYS N 92.223 . . 0.001 3 1JHNN 5 THR H 5 THR N 92.936 . . 0.027 4 1JHNN 13 TYR H 13 TYR N 91.487 . . 0.647 5 1JHNN 14 ASN H 14 ASN N 94.247 . . 0.001 6 1JHNN 16 GLU H 16 GLU N 92.918 . . 0.011 7 1JHNN 17 ASP H 17 ASP N 92.557 . . 0.021 8 1JHNN 18 GLY H 18 GLY N 94.325 . . 0.010 9 1JHNN 19 ASP H 19 ASP N 91.218 . . 0.013 10 1JHNN 21 ASP H 21 ASP N 94.137 . . 0.001 11 1JHNN 22 ASN H 22 ASN N 92.305 . . 0.003 12 1JHNN 23 GLY H 23 GLY N 94.204 . . 0.042 13 1JHNN 24 VAL H 24 VAL N 93.213 . . 0.006 14 1JHNN 25 ASN H 25 ASN N 95.358 . . 0.021 15 1JHNN 27 GLY H 27 GLY N 93.918 . . 0.035 16 1JHNN 28 THR H 28 THR N 93.216 . . 0.016 17 1JHNN 29 ASP H 29 ASP N 94.500 . . 0.025 18 1JHNN 30 PHE H 30 PHE N 93.541 . . 0.006 19 1JHNN 31 LYS H 31 LYS N 93.331 . . 0.023 20 1JHNN 32 ASP H 32 ASP N 92.692 . . 0.003 21 1JHNN 33 ILE H 33 ILE N 93.758 . . 0.013 22 1JHNN 35 ASP H 35 ASP N 92.769 . . 0.013 23 1JHNN 36 ASP H 36 ASP N 93.911 . . 0.011 24 1JHNN 37 TRP H 37 TRP N 93.628 . . 0.022 25 1JHNN 38 VAL H 38 VAL N 93.005 . . 0.030 26 1JHNN 46 LYS H 46 LYS N 90.376 . . 0.022 27 1JHNN 47 ASP H 47 ASP N 93.918 . . 0.074 28 1JHNN 50 GLU H 50 GLU N 92.811 . . 0.116 29 1JHNN 51 GLU H 51 GLU N 94.359 . . 0.007 30 1JHNN 52 VAL H 52 VAL N 93.324 . . 0.005 31 1JHNN 53 GLU H 53 GLU N 93.646 . . 0.007 32 1JHNN 54 GLU H 54 GLU N 92.791 . . 0.033 stop_ save_ save_750-400_CH _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_two stop_ _Details ; Calculated difference of measured JCH couplings, taken as [J+D(750)] - [J+D(400)]. Errors were propogated from individual coupling constant measurment errors, which were obtained from duplicate measurments. ; _Sample_conditions_label $conditions_one _Spectrometer_frequency_1H . _Text_data_format . _Text_data . 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 1DCAHA 1 MET CA 1 MET HA 0.562 ? ? . . 0.053 1DCAHA 2 LYS CA 2 LYS HA -0.833 ? ? . . 0.104 1DCAHA 4 TYR CA 4 TYR HA -1.304 ? ? . . 0.229 1DCAHA 15 PRO CA 15 PRO HA -1.234 ? ? . . 0.074 1DCAHA 16 GLU CA 16 GLU HA -0.745 ? ? . . 0.019 1DCAHA 20 PRO CA 20 PRO HA 0.093 ? ? . . 0.006 1DCAHA 22 ASN CA 22 ASN HA -2.210 ? ? . . 0.069 1DCAHA 24 VAL CA 24 VAL HA -0.341 ? ? . . 0.002 1DCAHA 25 ASN CA 25 ASN HA 0.094 ? ? . . 0.060 1DCAHA 26 PRO CA 26 PRO HA -0.118 ? ? . . 0.316 1DCAHA 30 PHE CA 30 PHE HA -1.476 ? ? . . 0.057 1DCAHA 31 LYS CA 31 LYS HA 2.013 ? ? . . 0.023 1DCAHA 33 ILE CA 33 ILE HA 0.391 ? ? . . 0.058 1DCAHA 34 PRO CA 34 PRO HA -0.364 ? ? . . 0.016 1DCAHA 35 ASP CA 35 ASP HA -2.143 ? ? . . 0.127 1DCAHA 36 ASP CA 36 ASP HA 2.056 ? ? . . 0.122 1DCAHA 37 TRP CA 37 TRP HA -1.016 ? ? . . 0.055 1DCAHA 47 ASP CA 47 ASP HA -0.906 ? ? . . 0.132 1DCAHA 50 GLU CA 50 GLU HA 0.913 ? ? . . 0.048 1DCAHA 51 GLU CA 51 GLU HA 0.097 ? ? . . 0.069 1DCAHA 54 GLU CA 54 GLU HA -0.708 ? ? . . 0.064 stop_ save_ save_750-400_NH _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_one stop_ _Details ; Calculated difference of measured JNH couplings, taken as [J+D(750)] - [J+D(400)]. Errors were propogated from individual coupling constant measurment errors, which were obtained from duplicate measurments. ; _Sample_conditions_label $conditions_one _Spectrometer_frequency_1H . _Text_data_format . _Text_data . 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 0.151 ? ? . . 0.017 1DNH 3 LYS N 3 LYS H -1.474 ? ? . . 0.001 1DNH 5 THR N 5 THR H 0.076 ? ? . . 0.033 1DNH 13 TYR N 13 TYR H 0.452 ? ? . . 0.988 1DNH 14 ASN N 14 ASN H -1.305 ? ? . . 0.002 1DNH 16 GLU N 16 GLU H -1.139 ? ? . . 0.011 1DNH 17 ASP N 17 ASP H 0.197 ? ? . . 0.021 1DNH 18 GLY N 18 GLY H -1.283 ? ? . . 0.012 1DNH 19 ASP N 19 ASP H -0.732 ? ? . . 0.014 1DNH 21 ASP N 21 ASP H -1.235 ? ? . . 0.001 1DNH 22 ASN N 22 ASN H -1.302 ? ? . . 0.005 1DNH 23 GLY N 23 GLY H 1.048 ? ? . . 0.042 1DNH 24 VAL N 24 VAL H -0.233 ? ? . . 0.006 1DNH 25 ASN N 25 ASN H 0.321 ? ? . . 0.021 1DNH 27 GLY N 27 GLY H -0.565 ? ? . . 0.074 1DNH 28 THR N 28 THR H -0.544 ? ? . . 0.057 1DNH 29 ASP N 29 ASP H -0.763 ? ? . . 0.072 1DNH 30 PHE N 30 PHE H -1.326 ? ? . . 0.073 1DNH 31 LYS N 31 LYS H -0.665 ? ? . . 0.059 1DNH 32 ASP N 32 ASP H 0.288 ? ? . . 0.060 1DNH 33 ILE N 33 ILE H -1.446 ? ? . . 0.064 1DNH 35 ASP N 35 ASP H -0.493 ? ? . . 0.013 1DNH 36 ASP N 36 ASP H -0.118 ? ? . . 0.013 1DNH 37 TRP N 37 TRP H -0.396 ? ? . . 0.022 1DNH 38 VAL N 38 VAL H 0.460 ? ? . . 0.031 1DNH 46 LYS N 46 LYS H -1.416 ? ? . . 0.030 1DNH 47 ASP N 47 ASP H -1.344 ? ? . . 0.195 1DNH 50 GLU N 50 GLU H 0.258 ? ? . . 0.130 1DNH 51 GLU N 51 GLU H 0.823 ? ? . . 0.067 1DNH 52 VAL N 52 VAL H -0.471 ? ? . . 0.073 1DNH 53 GLU N 53 GLU H 0.028 ? ? . . 0.008 1DNH 54 GLU N 54 GLU H -0.166 ? ? . . 0.033 stop_ save_