data_5600 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Complete 1H,13C,15N assignments of zinc Clostridium pasteurianum rubredoxin ; _BMRB_accession_number 5600 _BMRB_flat_file_name bmr5600.str _Entry_type original _Submission_date 2002-11-26 _Accession_date 2002-11-26 _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 Bougault Catherine M. . 2 Eidsness Marly K. . 3 Prestegard James H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 coupling_constants 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 373 "13C chemical shifts" 310 "15N chemical shifts" 111 "coupling constants" 98 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-30 update BMRB 'Updating non-standard residue' 2003-05-14 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 4051 'CpRdFe(III) 1H,13C,15N data' 4050 'CpRdFe(II) 1H,13C,15N data' 4182 'CpRdFe(II) 1H data' 4137 'CpRdFe(II) and CpRdFe(III) 1H/2H isotopic shifts' 4066 'CpRdFe(II) and CpRdFe(III) 15N hyperfine shifts' 4319 'CpRdFe(III) 1H-15N and 1H-13C dipolar shifts' 4320 'CpRdFe(II) 1H-15N and 1H-13C dipolar shifts' 5601 'PfRdZn(II) 1H,13C,15N data' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Hydrogen Bonds in Rubredoxins from Mesophilic and Hyperthermophilic Organisms' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22580601 _PubMed_ID 12693931 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bougault Catherine M. . 2 Eidsness Marly K. . 3 Prestegard James H. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 42 _Journal_issue 15 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4357 _Page_last 4372 _Year 2003 _Details . loop_ _Keyword rubredoxin 'Clostridium pasteurianum' assignment 'scalar couplings' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_Reference_1 _Saveframe_category citation _Citation_full ; Hydrogen bonds in Rubredoxins from mesophilic and hyperthermophilic organisms, Biochemistry, in preparation ; _Citation_title 'Hydrogen bonds in rubredoxins from mesophilic and hyperthermophilic organisms.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12693931 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bougault 'Catherine M' M. . 2 Eidsness 'Marly K' K. . 3 Prestegard 'James H' H. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 42 _Journal_issue 15 _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 4357 _Page_last 4372 _Year 2003 _Details ; The extent and strength of the hydrogen bond networks in rubredoxins from the hyperthermophile Pyrococcus furiosus (PfRd), and its mesophilic analogue Clostridium pasteurianum (CpRd), are examined and compared using NMR spectroscopy. NMR parameters examined in this study include through-hydrogen bond (h3)J(NC)(') scalar couplings and (1)H, (13)C, and (15)N chemical shifts, as well as covalent (1)J(NH) and (1)J(NC)(') scalar couplings. These parameters have allowed the characterization in solution of 12 hydrogen bonds in each protein. Despite a 83% sequence homology and a low RMSD for the backbone heavy atoms (0.648 A) in the crystalline state, subtle, but definite, changes have been identified in the detailed hydrogen-bonding patterns. CpRd shows an increased number of hydrogen bonds in the triple-stranded beta-sheet and an additional hydrogen bond in the multiple-turn segment including residues 14-32. On the other hand, PfRd exhibits an overall strengthening of N-H...O=C hydrogen bonds in the loops involved at the metal binding site as well as evidence for an additional NH...S(Cys) hydrogen bond involving the alanine residue 44. These data, as well as temperature dependence of the NMR parameters, suggest that the particular NMR hydrogen bond pattern found in the hyperthermophile rubredoxin leads to an increased stabilization at the metal binding pocket. It seems to result from a subtle redistribution of hydrogen-bonding interactions between the triple-stranded beta-sheet and the actual metal binding site. ; save_ ################################## # Molecular system description # ################################## save_CpRdZn _Saveframe_category molecular_system _Mol_system_name rubredoxin _Abbreviation_common CpRdZn _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label fMetCpRdZn $fMetCpRdZn Zn1 $ZN MetCpRdZn $MetCpRdZn Zn2 $ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all other bound' loop_ _Biological_function 'electron transfer' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_fMetCpRdZn _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'clostridium pasteurianum rubredoxin' _Name_variant (FME)1M _Abbreviation_common fMetCpRdZn _Molecular_mass 6461.58 _Mol_thiol_state 'all other bound' _Details 'X=FME,' ############################## # Polymer residue sequence # ############################## _Residue_count 54 _Mol_residue_sequence ; XKKYTCTVCGYIYNPEDGDP DNGVNPGTDFKDIPDDWVCP LCGVGKDQFEEVEE ; loop_ _Residue_seq_code _Residue_label 1 FME 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 2015-01-21 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 Rdx 100.00 54 100.00 100.00 3.18e-30 BMRB 4051 Rdx 100.00 54 100.00 100.00 3.18e-30 BMRB 4066 RdxIII 100.00 54 100.00 100.00 3.18e-30 BMRB 4137 RdxII 100.00 54 100.00 100.00 3.18e-30 BMRB 4182 cprd 100.00 54 100.00 100.00 3.18e-30 BMRB 4319 Rdx 100.00 54 100.00 100.00 3.18e-30 BMRB 4320 Rdx 100.00 54 100.00 100.00 3.18e-30 BMRB 6659 rubredoxin 100.00 54 100.00 100.00 3.18e-30 BMRB 6660 rubredoxin 100.00 54 98.15 98.15 7.74e-30 BMRB 6661 rubredoxin 100.00 54 98.15 98.15 7.74e-30 BMRB 6662 rubredoxin 100.00 54 98.15 98.15 7.74e-30 BMRB 6663 rubredoxin 100.00 54 98.15 98.15 7.74e-30 BMRB 6664 rubredoxin 100.00 54 98.15 98.15 7.74e-30 BMRB 6667 rubredoxin 100.00 54 98.15 100.00 4.40e-30 BMRB 6668 rubredoxin 100.00 54 98.15 100.00 4.40e-30 BMRB 6669 rubredoxin 100.00 54 98.15 100.00 6.37e-30 BMRB 6670 rubredoxin 100.00 54 98.15 100.00 6.37e-30 BMRB 6673 rubredoxin 100.00 54 98.15 98.15 4.03e-29 BMRB 6674 rubredoxin 100.00 54 98.15 98.15 4.03e-29 BMRB 6675 rubredoxin 100.00 54 98.15 100.00 4.40e-30 BMRB 6676 rubredoxin 100.00 54 98.15 100.00 4.40e-30 BMRB 6677 rubredoxin 100.00 54 98.15 100.00 6.37e-30 BMRB 6678 rubredoxin 100.00 54 98.15 100.00 6.37e-30 PDB 1B13 "Clostridium Pasteurianum Rubredoxin G10a Mutant" 100.00 54 98.15 98.15 9.62e-30 PDB 1B2J "Clostridium Pasteurianum Rubredoxin G43a Mutant" 100.00 54 98.15 98.15 9.62e-30 PDB 1BE7 "Clostridium Pasteurianum Rubredoxin C42s Mutant" 100.00 54 98.15 98.15 2.34e-29 PDB 1BFY "Solution Structure Of Reduced Clostridium Pasteurianum Rubredoxin, Nmr, 20 Structures" 98.15 54 100.00 100.00 3.42e-29 PDB 1C09 "Rubredoxin V44a Cp" 100.00 54 98.15 98.15 7.74e-30 PDB 1FHH "X-Ray Crystal Structure Of Oxidized Rubredoxin" 100.00 54 100.00 100.00 3.18e-30 PDB 1FHM "X-Ray Crystal Structure Of Reduced Rubredoxin" 100.00 54 100.00 100.00 3.18e-30 PDB 1IRN "Rubredoxin (zn-substituted) At 1.2 Angstroms Resolution" 100.00 54 100.00 100.00 3.18e-30 PDB 1IRO "Rubredoxin (Oxidized, Fe(Iii)) At 1.1 Angstroms Resolution" 100.00 54 100.00 100.00 3.18e-30 PDB 1R0F "Gallium-Substituted Rubredoxin" 100.00 54 100.00 100.00 3.18e-30 PDB 1R0G "Mercury-Substituted Rubredoxin" 100.00 54 100.00 100.00 3.18e-30 PDB 1R0H "Cobalt-Substituted Rubredoxin" 100.00 54 100.00 100.00 3.18e-30 PDB 1R0I "Cadmium-Substituted Rubredoxin" 100.00 54 100.00 100.00 3.18e-30 PDB 1R0J "Nickel-Substituted Rubredoxin" 100.00 54 100.00 100.00 3.18e-30 PDB 1SMM "Crystal Structure Of Cp Rd L41a Mutant In Oxidized State" 100.00 54 98.15 98.15 1.62e-29 PDB 1SMU "Crystal Structure Of Cp Rd L41a Mutant In Reduced State 1 (Drop-Reduced)" 100.00 54 98.15 98.15 1.62e-29 PDB 1SMW "Crystal Structure Of Cp Rd L41a Mutant In Reduced State 2 (Soaked)" 100.00 54 98.15 98.15 1.62e-29 PDB 1T9O "Crystal Structure Of V44g Cp Rubredoxin" 100.00 54 98.15 98.15 4.03e-29 PDB 1T9Q "Crystal Structure Of V44l Cp Rubredoxin" 100.00 54 98.15 100.00 6.37e-30 PDB 4MBS "Crystal Structure Of The Ccr5 Chemokine Receptor" 100.00 414 100.00 100.00 1.66e-35 GB AAA23279 "rubredoxin [Clostridium pasteurianum]" 100.00 54 100.00 100.00 3.18e-30 GB AJA49845 "rubredoxin [Clostridium pasteurianum DSM 525 = ATCC 6013]" 100.00 54 100.00 100.00 3.18e-30 GB AJA53833 "rubredoxin [Clostridium pasteurianum DSM 525 = ATCC 6013]" 100.00 54 100.00 100.00 3.18e-30 GB ELP57804 "Rubredoxin [Clostridium pasteurianum DSM 525 = ATCC 6013]" 100.00 54 100.00 100.00 3.18e-30 GB KER11884 "Rubredoxin domain containing protein [Clostridium pasteurianum DSM 525 = ATCC 6013]" 100.00 54 100.00 100.00 3.18e-30 REF WP_003447684 "Rubredoxin [Clostridium pasteurianum]" 100.00 54 100.00 100.00 3.18e-30 SP P00268 "RecName: Full=Rubredoxin; Short=Rd [Clostridium pasteurianum]" 100.00 54 100.00 100.00 3.18e-30 stop_ save_ save_MetCpRdZn _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'clostridium pasteurianum rubredoxin' _Abbreviation_common MetCpRdZn _Molecular_mass 6432.58 _Mol_thiol_state 'all other bound' _Details . _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 2008-03-24 _Sequence_homology_query_revised_last_date 2008-03-03 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 GenBank AAA23279.1 rubredoxin 100.00 54 100 100 2e-28 SWISS-PROT P00268 'RUBR_CLOPA Rubredoxin (Rd)' 100.00 54 100 100 2e-28 PDB 1T9O 'A Chain A, Crystal Structure Of V44g CpRubredoxin' 100.00 54 98 98 1e-27 PDB 1T9Q 'A Chain A, Crystal Structure Of V44l CpRubredoxin' 100.00 54 98 100 4e-28 PDB 1SMU 'A Chain A, Crystal Structure Of Cp Rd L41aMutant In Reduced State 1 (Drop-Reduced)' 100.00 54 98 98 7e-28 PDB 1SMW 'A Chain A, Crystal Structure Of Cp Rd L41aMutant In Reduced State 2 (Soaked)' 100.00 54 98 98 7e-28 PDB 1C09 'A Chain A, Rubredoxin V44a Cp' 100.00 54 98 98 6e-28 PDB 1SMM 'A Chain A, Crystal Structure Of Cp Rd L41aMutant In Oxidized State' 100.00 54 98 98 7e-28 PDB 1B2J 'A Chain A, Clostridium PasteurianumRubredoxin G43a Mutant' 100.00 54 98 98 1e-27 PDB 1BE7 'A Chain A, Clostridium PasteurianumRubredoxin C42s Mutant' 100.00 54 98 98 3e-27 PDB 1R0J 'A Chain A, Nickel-Substituted Rubredoxin' 100.00 54 100 100 2e-28 PDB 1B13 'A Chain A, Clostridium PasteurianumRubredoxin G10a Mutant' 100.00 54 98 98 1e-27 PDB 1R0H 'A Chain A, Cobalt-Substituted Rubredoxin' 100.00 54 100 100 2e-28 PDB 1R0I 'A Chain A, Cadmium-Substituted Rubredoxin' 100.00 54 100 100 2e-28 PDB 1R0F 'A Chain A, Gallium-Substituted Rubredoxin' 100.00 54 100 100 2e-28 PDB 1R0G 'A Chain A, Mercury-Substituted Rubredoxin' 100.00 54 100 100 2e-28 PDB 1IRN 'A Chain A, Rubredoxin (Zn-Substituted) At1.2 Angstroms Resolution' 100.00 54 100 100 2e-28 PDB 1IRO 'A Chain A, Rubredoxin (Oxidized, Fe(Iii))At 1.1 Angstroms Resolution' 100.00 54 100 100 2e-28 PDB 1FHH 'A Chain A, X-Ray Crystal Structure OfOxidized Rubredoxin' 100.00 54 100 100 2e-28 PDB 1FHM 'A Chain A, X-Ray Crystal Structure OfReduced Rubredoxin' 100.00 54 100 100 2e-28 BMRB 6659 rubredoxin 100.00 54 100 100 2e-28 PDB 1BFY 'A Chain A, Solution Structure Of ReducedClostridium Pasteurianum Rubredoxin, Nmr, 20 Structures' 100.00 54 100 100 7e-28 BMRB 4319 'rubredoxin peptide' 100.00 54 100 100 2e-28 BMRB 4320 'rubredoxin peptide' 100.00 54 100 100 2e-28 BMRB 4137 rubredoxin 100.00 54 100 100 2e-28 BMRB 4182 'reduced rubredoxin' 100.00 54 100 100 2e-28 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_FME _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common N-FORMYLMETHIONINE _BMRB_code . _PDB_code FME _Standard_residue_derivative . _Molecular_mass 177.221 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jul 25 14:49:33 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CN CN C . 0 . ? O1 O1 O . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? SD SD S . 0 . ? CE CE C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HCN HCN H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HE3 HE3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CN ? ? SING N CA ? ? SING N H ? ? DOUB CN O1 ? ? SING CN HCN ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG SD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING SD CE ? ? SING CE HE1 ? ? SING CE HE2 ? ? SING CE HE3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ 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 Jul 25 12:24:02 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 $MetCpRdZn 'Clostridium 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 $MetCpRdZn 'recombinant technology' 'E. coli' Escherichia coli 'BL21 DE3' plasmid 'pEt T7' $fMetCpRdZn 'recombinant technology' 'E. coli' Escherichia coli 'BL21 DE3' plasmid 'pEt T7' 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $fMetCpRdZn . mM 1.5 2 '[U-100% 13C; U-100% 15N]' $MetCpRdZn . mM 0.3 1 '[U-100% 13C; U-100% 15N]' NaCl 200 mM . . . KH2PO4/K2HPO4 50 mM . . . stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Saveframe_category software _Name FELIX _Version 2000 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label $sample_1 save_ save_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _Sample_label $sample_1 save_ save_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_HCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HCACO _Sample_label $sample_1 save_ save_1H-13C_HSQC-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC-TOCSY' _Sample_label $sample_1 save_ save_1H-13C_HSQC-NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC-NOESY' _Sample_label $sample_1 save_ save_(HB)CB(CGCD)HD_8 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCD)HD _Sample_label $sample_1 save_ save_(HB)CB(CGCDCE)HE_9 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCDCE)HE _Sample_label $sample_1 save_ save_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_HCCO2_11 _Saveframe_category NMR_applied_experiment _Experiment_name HCCO2 _Sample_label $sample_1 save_ save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HCACO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC-NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCD)HD _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCDCE)HE _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name HCCO2 _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.25 0.05 na temperature 298 0.5 K 'ionic strength' 0.29 0.01 M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 0.0 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_fMetCpRdZn_shift _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1H-15N HSQC' '1H-13C HSQC' HNCO HNCACB HCACO '1H-13C HSQC-TOCSY' '1H-13C HSQC-NOESY' (HB)CB(CGCD)HD (HB)CB(CGCDCE)HE HCCH-TOCSY HCCO2 stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name fMetCpRdZn _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 FME HCN H 8.14 0.01 1 2 . 1 FME H H 8.59 0.01 1 3 . 1 FME HA H 4.53 0.01 1 4 . 1 FME HB2 H 2.63 0.01 2 5 . 1 FME HB3 H 2.63 0.01 2 6 . 1 FME HG2 H 2.13 0.01 2 7 . 1 FME HG3 H 1.94 0.01 2 8 . 1 FME HE1 H 2.03 0.01 1 9 . 1 FME HE2 H 2.03 0.01 1 10 . 1 FME HE3 H 2.03 0.01 1 11 . 1 FME C C 176.03 0.05 1 12 . 1 FME CA C 54.17 0.10 1 13 . 1 FME CB C 33.09 0.10 1 14 . 1 FME CG C 27.61 0.10 1 15 . 1 FME CE C 16.83 0.10 1 16 . 1 FME CN C 167.11 0.10 1 17 . 1 FME N N 128.16 0.05 1 18 . 2 LYS H H 8.79 0.01 1 19 . 2 LYS HA H 4.36 0.01 1 20 . 2 LYS HB2 H 1.82 0.01 2 21 . 2 LYS HB3 H 1.79 0.01 2 22 . 2 LYS HG2 H 1.54 0.01 2 23 . 2 LYS HG3 H 1.44 0.01 2 24 . 2 LYS HD2 H 1.62 0.01 1 25 . 2 LYS HD3 H 1.62 0.01 1 26 . 2 LYS HE2 H 2.98 0.01 1 27 . 2 LYS HE3 H 2.98 0.01 1 28 . 2 LYS C C 176.41 0.05 1 29 . 2 LYS CA C 55.31 0.10 1 30 . 2 LYS CB C 32.93 0.10 1 31 . 2 LYS CG C 24.39 0.10 1 32 . 2 LYS CD C 28.06 0.10 1 33 . 2 LYS CE C 41.44 0.10 1 34 . 2 LYS N N 122.84 0.05 1 35 . 3 LYS H H 8.66 0.01 1 36 . 3 LYS HA H 4.42 0.01 1 37 . 3 LYS HB2 H 1.69 0.01 2 38 . 3 LYS HB3 H 1.52 0.01 2 39 . 3 LYS HG2 H 1.40 0.01 1 40 . 3 LYS HG3 H 1.40 0.01 1 41 . 3 LYS HD2 H 1.62 0.01 2 42 . 3 LYS HD3 H 1.60 0.01 2 43 . 3 LYS HE2 H 2.88 0.01 1 44 . 3 LYS HE3 H 2.88 0.01 1 45 . 3 LYS C C 175.86 0.05 1 46 . 3 LYS CA C 55.55 0.10 1 47 . 3 LYS CB C 32.80 0.10 1 48 . 3 LYS CG C 25.72 0.10 1 49 . 3 LYS CD C 28.95 0.10 1 50 . 3 LYS CE C 41.30 0.10 1 51 . 3 LYS N N 120.01 0.05 1 52 . 4 TYR H H 8.31 0.01 1 53 . 4 TYR HA H 5.08 0.01 1 54 . 4 TYR HB2 H 2.31 0.01 2 55 . 4 TYR HB3 H 2.30 0.01 2 56 . 4 TYR HD1 H 6.48 0.01 1 57 . 4 TYR HD2 H 6.48 0.01 1 58 . 4 TYR HE1 H 6.69 0.01 1 59 . 4 TYR HE2 H 6.69 0.01 1 60 . 4 TYR C C 174.35 0.05 1 61 . 4 TYR CA C 56.02 0.10 1 62 . 4 TYR CB C 43.15 0.10 1 63 . 4 TYR CG C 123.77 0.10 1 64 . 4 TYR CD1 C 131.64 0.10 1 65 . 4 TYR CD2 C 131.64 0.10 1 66 . 4 TYR CE1 C 118.28 0.10 1 67 . 4 TYR CE2 C 118.28 0.10 1 68 . 4 TYR CZ C 157.03 0.10 9 69 . 4 TYR N N 118.09 0.05 1 70 . 5 THR H H 9.61 0.01 1 71 . 5 THR HA H 5.53 0.01 1 72 . 5 THR HB H 3.68 0.01 1 73 . 5 THR HG2 H 0.99 0.01 1 74 . 5 THR HG1 H 2.49 0.01 1 75 . 5 THR C C 171.55 0.05 1 76 . 5 THR CA C 57.75 0.10 1 77 . 5 THR CB C 70.64 0.10 1 78 . 5 THR CG2 C 19.44 0.10 1 79 . 5 THR N N 115.79 0.05 1 80 . 6 CYS H H 9.15 0.01 1 81 . 6 CYS HA H 2.79 0.01 1 82 . 6 CYS HB2 H 2.98 0.01 2 83 . 6 CYS HB3 H 2.53 0.01 2 84 . 6 CYS C C 178.72 0.05 1 85 . 6 CYS CA C 59.81 0.10 1 86 . 6 CYS CB C 30.26 0.10 1 87 . 6 CYS N N 132.66 0.05 1 88 . 7 THR H H 8.25 0.01 1 89 . 7 THR HA H 4.04 0.01 1 90 . 7 THR HB H 4.35 0.01 1 91 . 7 THR HG2 H 1.30 0.01 1 92 . 7 THR C C 174.30 0.05 1 93 . 7 THR CA C 63.74 0.10 1 94 . 7 THR CB C 69.07 0.10 1 95 . 7 THR CG2 C 21.27 0.10 1 96 . 7 THR N N 122.01 0.05 1 97 . 8 VAL H H 9.10 0.01 1 98 . 8 VAL HA H 3.95 0.01 1 99 . 8 VAL HB H 2.41 0.01 1 100 . 8 VAL HG1 H 0.91 0.01 2 101 . 8 VAL HG2 H 0.85 0.01 2 102 . 8 VAL C C 178.04 0.05 1 103 . 8 VAL CA C 65.16 0.10 1 104 . 8 VAL CB C 30.88 0.10 1 105 . 8 VAL CG1 C 21.99 0.10 2 106 . 8 VAL CG2 C 20.80 0.10 2 107 . 8 VAL N N 126.31 0.05 1 108 . 9 CYS H H 9.48 0.01 1 109 . 9 CYS HA H 4.97 0.01 1 110 . 9 CYS HB2 H 3.22 0.01 2 111 . 9 CYS HB3 H 2.49 0.01 2 112 . 9 CYS C C 177.71 0.05 1 113 . 9 CYS CA C 58.55 0.10 1 114 . 9 CYS CB C 32.97 0.10 1 115 . 9 CYS N N 122.90 0.05 1 116 . 10 GLY H H 7.86 0.01 1 117 . 10 GLY HA2 H 4.23 0.01 2 118 . 10 GLY HA3 H 3.69 0.01 2 119 . 10 GLY C C 174.19 0.05 1 120 . 10 GLY CA C 45.11 0.10 1 121 . 10 GLY N N 113.24 0.05 1 122 . 11 TYR H H 9.22 0.01 1 123 . 11 TYR HA H 4.19 0.01 1 124 . 11 TYR HB2 H 3.19 0.01 2 125 . 11 TYR HB3 H 3.03 0.01 2 126 . 11 TYR HD1 H 7.35 0.01 1 127 . 11 TYR HD2 H 7.35 0.01 1 128 . 11 TYR HE2 H 7.11 0.01 1 129 . 11 TYR C C 174.02 0.05 1 130 . 11 TYR CA C 59.97 0.10 1 131 . 11 TYR CB C 39.44 0.10 1 132 . 11 TYR CG C 121.07 0.10 1 133 . 11 TYR CD1 C 133.05 0.10 1 134 . 11 TYR CD2 C 133.05 0.10 1 135 . 11 TYR CE1 C 118.40 0.10 1 136 . 11 TYR CE2 C 118.40 0.10 1 137 . 11 TYR CZ C 158.91 0.10 9 138 . 11 TYR N N 127.18 0.05 1 139 . 12 ILE H H 7.39 0.01 1 140 . 12 ILE HA H 4.54 0.01 1 141 . 12 ILE HB H 1.51 0.01 1 142 . 12 ILE HG12 H 0.63 0.01 2 143 . 12 ILE HG13 H 1.69 0.01 2 144 . 12 ILE HG2 H 0.88 0.01 1 145 . 12 ILE HD1 H 0.79 0.01 1 146 . 12 ILE C C 174.78 0.05 1 147 . 12 ILE CA C 59.22 0.10 1 148 . 12 ILE CB C 39.28 0.10 1 149 . 12 ILE CG1 C 16.83 0.10 1 150 . 12 ILE CG2 C 26.63 0.10 1 151 . 12 ILE CD1 C 12.44 0.10 1 152 . 12 ILE N N 128.48 0.05 1 153 . 13 TYR H H 9.53 0.01 1 154 . 13 TYR HA H 4.49 0.01 1 155 . 13 TYR HB2 H 3.18 0.01 2 156 . 13 TYR HB3 H 3.02 0.01 2 157 . 13 TYR HD1 H 7.18 0.01 1 158 . 13 TYR HD2 H 7.18 0.01 1 159 . 13 TYR HE2 H 6.38 0.01 1 160 . 13 TYR C C 173.22 0.05 1 161 . 13 TYR CA C 57.56 0.10 1 162 . 13 TYR CB C 38.54 0.10 1 163 . 13 TYR CG C 121.07 0.10 1 164 . 13 TYR CD1 C 132.99 0.10 1 165 . 13 TYR CD2 C 132.99 0.10 1 166 . 13 TYR CE1 C 116.35 0.10 1 167 . 13 TYR CE2 C 116.35 0.10 1 168 . 13 TYR N N 126.34 0.05 1 169 . 14 ASN H H 8.52 0.01 1 170 . 14 ASN HA H 5.08 0.01 1 171 . 14 ASN HB2 H 3.07 0.01 2 172 . 14 ASN HB3 H 2.53 0.01 2 173 . 14 ASN HD21 H 7.52 0.01 2 174 . 14 ASN HD22 H 7.20 0.01 2 175 . 14 ASN C C 174.33 0.05 1 176 . 14 ASN CA C 47.26 0.10 1 177 . 14 ASN CB C 39.11 0.10 1 178 . 14 ASN CG C 176.78 0.10 1 179 . 14 ASN N N 126.87 0.05 1 180 . 14 ASN ND2 N 113.03 0.05 1 181 . 15 PRO HA H 4.04 0.01 1 182 . 15 PRO HB2 H 2.44 0.01 2 183 . 15 PRO HB3 H 1.77 0.01 2 184 . 15 PRO HG2 H 2.12 0.01 2 185 . 15 PRO HG3 H 1.90 0.01 2 186 . 15 PRO HD2 H 3.79 0.01 2 187 . 15 PRO HD3 H 3.62 0.01 2 188 . 15 PRO C C 177.17 0.05 1 189 . 15 PRO CA C 63.98 0.10 1 190 . 15 PRO CB C 31.93 0.10 1 191 . 15 PRO CG C 27.06 0.10 1 192 . 15 PRO CD C 50.27 0.10 1 193 . 15 PRO N N 137.89 0.05 1 194 . 16 GLU H H 7.60 0.01 1 195 . 16 GLU HA H 3.82 0.01 1 196 . 16 GLU HB2 H 1.88 0.01 2 197 . 16 GLU HB3 H 1.83 0.01 2 198 . 16 GLU HG2 H 2.27 0.01 2 199 . 16 GLU HG3 H 2.18 0.01 2 200 . 16 GLU C C 177.40 0.05 1 201 . 16 GLU CA C 58.46 0.10 1 202 . 16 GLU CB C 28.64 0.10 1 203 . 16 GLU CG C 35.10 0.10 1 204 . 16 GLU CD C 183.70 0.10 1 205 . 16 GLU N N 113.95 0.05 1 206 . 17 ASP H H 7.19 0.01 1 207 . 17 ASP HA H 4.67 0.01 1 208 . 17 ASP HB2 H 2.76 0.01 2 209 . 17 ASP HB3 H 2.68 0.01 2 210 . 17 ASP C C 178.22 0.05 1 211 . 17 ASP CA C 54.27 0.10 1 212 . 17 ASP CB C 41.77 0.10 1 213 . 17 ASP CG C 178.64 0.10 1 214 . 17 ASP N N 116.03 0.05 1 215 . 18 GLY H H 8.01 0.01 1 216 . 18 GLY HA2 H 4.00 0.01 2 217 . 18 GLY HA3 H 3.59 0.01 2 218 . 18 GLY C C 173.48 0.05 1 219 . 18 GLY CA C 43.84 0.10 1 220 . 18 GLY N N 105.62 0.05 1 221 . 19 ASP H H 8.56 0.01 1 222 . 19 ASP HA H 5.20 0.01 1 223 . 19 ASP HB2 H 3.08 0.01 2 224 . 19 ASP HB3 H 2.90 0.01 2 225 . 19 ASP C C 174.99 0.05 1 226 . 19 ASP CA C 52.83 0.10 1 227 . 19 ASP CB C 40.37 0.10 1 228 . 19 ASP CG C 179.25 0.10 1 229 . 19 ASP N N 117.72 0.05 1 230 . 20 PRO HA H 4.11 0.01 1 231 . 20 PRO HB2 H 2.34 0.01 2 232 . 20 PRO HB3 H 2.16 0.01 2 233 . 20 PRO HG2 H 2.11 0.01 2 234 . 20 PRO HG3 H 1.91 0.01 2 235 . 20 PRO HD2 H 3.97 0.01 2 236 . 20 PRO HD3 H 3.88 0.01 2 237 . 20 PRO C C 179.80 0.05 1 238 . 20 PRO CA C 65.34 0.10 1 239 . 20 PRO CB C 31.25 0.10 1 240 . 20 PRO CG C 26.99 0.10 1 241 . 20 PRO CD C 50.24 0.10 1 242 . 20 PRO N N 141.67 0.05 1 243 . 21 ASP H H 9.40 0.01 1 244 . 21 ASP HA H 4.46 0.01 1 245 . 21 ASP HB2 H 2.70 0.01 1 246 . 21 ASP HB3 H 2.70 0.01 1 247 . 21 ASP C C 176.93 0.05 1 248 . 21 ASP CA C 56.32 0.10 1 249 . 21 ASP CB C 39.32 0.10 1 250 . 21 ASP CG C 178.29 0.10 1 251 . 21 ASP N N 120.56 0.05 1 252 . 22 ASN H H 7.71 0.01 1 253 . 22 ASN HA H 5.12 0.01 1 254 . 22 ASN HB2 H 3.00 0.01 2 255 . 22 ASN HB3 H 2.98 0.01 2 256 . 22 ASN HD21 H 9.30 0.01 2 257 . 22 ASN HD22 H 7.04 0.01 2 258 . 22 ASN C C 175.42 0.05 1 259 . 22 ASN CA C 51.83 0.10 1 260 . 22 ASN CB C 38.76 0.10 1 261 . 22 ASN CG C 178.15 0.10 1 262 . 22 ASN N N 114.48 0.05 1 263 . 22 ASN ND2 N 120.09 0.05 1 264 . 23 GLY H H 7.61 0.01 1 265 . 23 GLY HA2 H 4.12 0.01 2 266 . 23 GLY HA3 H 3.81 0.01 2 267 . 23 GLY C C 173.91 0.05 1 268 . 23 GLY CA C 45.76 0.10 1 269 . 23 GLY N N 104.96 0.05 1 270 . 24 VAL H H 7.45 0.01 1 271 . 24 VAL HA H 4.15 0.01 1 272 . 24 VAL HB H 1.89 0.01 1 273 . 24 VAL HG1 H 0.77 0.01 2 274 . 24 VAL HG2 H 0.62 0.01 2 275 . 24 VAL C C 175.94 0.05 1 276 . 24 VAL CA C 60.48 0.10 1 277 . 24 VAL CB C 30.95 0.10 1 278 . 24 VAL CG1 C 20.87 0.10 2 279 . 24 VAL CG2 C 19.88 0.10 2 280 . 24 VAL N N 121.67 0.05 1 281 . 25 ASN H H 8.83 0.01 1 282 . 25 ASN HA H 4.82 0.01 1 283 . 25 ASN HB2 H 2.75 0.01 2 284 . 25 ASN HB3 H 2.43 0.01 2 285 . 25 ASN HD21 H 7.66 0.01 2 286 . 25 ASN HD22 H 6.98 0.01 2 287 . 25 ASN CA C 51.79 0.10 1 288 . 25 ASN CB C 36.17 0.10 1 289 . 25 ASN CG C 175.81 0.10 1 290 . 25 ASN N N 127.54 0.05 1 291 . 25 ASN ND2 N 113.22 0.05 1 292 . 26 PRO HA H 3.72 0.01 1 293 . 26 PRO HB2 H 2.46 0.01 2 294 . 26 PRO HB3 H 1.77 0.01 2 295 . 26 PRO HG2 H 2.12 0.01 2 296 . 26 PRO HG3 H 2.06 0.01 2 297 . 26 PRO HD2 H 3.78 0.01 2 298 . 26 PRO HD3 H 3.63 0.01 2 299 . 26 PRO C C 176.36 0.05 1 300 . 26 PRO CA C 64.04 0.10 1 301 . 26 PRO CB C 30.61 0.10 1 302 . 26 PRO CG C 26.99 0.10 1 303 . 26 PRO CD C 50.74 0.10 1 304 . 26 PRO N N 136.30 0.05 1 305 . 27 GLY H H 8.70 0.01 1 306 . 27 GLY HA2 H 4.12 0.01 2 307 . 27 GLY HA3 H 3.43 0.01 2 308 . 27 GLY C C 173.89 0.05 1 309 . 27 GLY CA C 44.74 0.10 1 310 . 27 GLY N N 112.70 0.05 1 311 . 28 THR H H 7.02 0.01 1 312 . 28 THR HA H 4.16 0.01 1 313 . 28 THR HB H 3.76 0.01 1 314 . 28 THR HG2 H 1.01 0.01 1 315 . 28 THR C C 173.66 0.05 1 316 . 28 THR CA C 61.89 0.10 1 317 . 28 THR CB C 68.55 0.10 1 318 . 28 THR CG2 C 20.17 0.10 1 319 . 28 THR N N 115.99 0.05 1 320 . 29 ASP H H 9.37 0.01 1 321 . 29 ASP HA H 4.55 0.01 1 322 . 29 ASP HB2 H 2.65 0.01 2 323 . 29 ASP HB3 H 2.61 0.01 2 324 . 29 ASP C C 177.00 0.05 1 325 . 29 ASP CA C 54.31 0.10 1 326 . 29 ASP CB C 42.26 0.10 1 327 . 29 ASP CG C 179.74 0.10 1 328 . 29 ASP N N 132.24 0.05 1 329 . 30 PHE H H 9.62 0.01 1 330 . 30 PHE HA H 3.20 0.01 1 331 . 30 PHE HB2 H 2.68 0.01 1 332 . 30 PHE HB3 H 2.16 0.01 1 333 . 30 PHE HD1 H 5.89 0.01 1 334 . 30 PHE HD2 H 5.89 0.01 1 335 . 30 PHE HE1 H 6.40 0.01 1 336 . 30 PHE HE2 H 6.40 0.01 1 337 . 30 PHE HZ H 6.68 0.01 1 338 . 30 PHE C C 177.96 0.05 1 339 . 30 PHE CA C 60.93 0.10 1 340 . 30 PHE CB C 41.15 0.10 1 341 . 30 PHE CG C 128.68 0.10 1 342 . 30 PHE CD1 C 130.61 0.10 1 343 . 30 PHE CD2 C 130.61 0.10 1 344 . 30 PHE CE1 C 129.52 0.10 1 345 . 30 PHE CE2 C 129.52 0.10 1 346 . 30 PHE CZ C 129.19 0.10 1 347 . 30 PHE N N 128.87 0.05 1 348 . 31 LYS H H 8.94 0.01 1 349 . 31 LYS HA H 3.75 0.01 1 350 . 31 LYS HB2 H 1.75 0.01 2 351 . 31 LYS HB3 H 1.67 0.01 2 352 . 31 LYS HG2 H 1.37 0.01 2 353 . 31 LYS HG3 H 1.31 0.01 2 354 . 31 LYS HD2 H 1.68 0.01 2 355 . 31 LYS HD3 H 1.63 0.01 2 356 . 31 LYS HE2 H 3.02 0.01 2 357 . 31 LYS HE3 H 2.98 0.01 2 358 . 31 LYS C C 176.81 0.05 1 359 . 31 LYS CA C 57.86 0.10 1 360 . 31 LYS CB C 30.47 0.10 1 361 . 31 LYS CG C 23.76 0.10 1 362 . 31 LYS CD C 28.31 0.10 1 363 . 31 LYS CE C 41.35 0.10 1 364 . 31 LYS N N 115.32 0.05 1 365 . 32 ASP H H 7.72 0.01 1 366 . 32 ASP HA H 4.51 0.01 1 367 . 32 ASP HB2 H 2.72 0.01 2 368 . 32 ASP HB3 H 2.47 0.01 2 369 . 32 ASP C C 176.29 0.05 1 370 . 32 ASP CA C 53.66 0.10 1 371 . 32 ASP CB C 41.02 0.10 1 372 . 32 ASP CG C 179.99 0.10 1 373 . 32 ASP N N 116.92 0.05 1 374 . 33 ILE H H 6.81 0.01 1 375 . 33 ILE HA H 3.55 0.01 1 376 . 33 ILE HB H 0.54 0.01 1 377 . 33 ILE HG12 H 0.96 0.01 2 378 . 33 ILE HG13 H 0.17 0.01 2 379 . 33 ILE HG2 H 0.04 0.01 1 380 . 33 ILE HD1 H -1.22 0.01 1 381 . 33 ILE C C 174.54 0.05 1 382 . 33 ILE CA C 60.34 0.10 1 383 . 33 ILE CB C 37.89 0.10 1 384 . 33 ILE CG1 C 15.42 0.10 1 385 . 33 ILE CG2 C 27.09 0.10 1 386 . 33 ILE CD1 C 11.95 0.10 1 387 . 33 ILE N N 124.41 0.05 1 388 . 34 PRO HA H 4.02 0.01 1 389 . 34 PRO HB2 H 2.26 0.01 2 390 . 34 PRO HB3 H 1.63 0.01 2 391 . 34 PRO HG2 H 1.83 0.01 2 392 . 34 PRO HG3 H 1.27 0.01 2 393 . 34 PRO HD2 H 3.44 0.01 2 394 . 34 PRO HD3 H 2.95 0.01 2 395 . 34 PRO C C 176.40 0.05 1 396 . 34 PRO CA C 63.04 0.10 1 397 . 34 PRO CB C 32.28 0.10 1 398 . 34 PRO CG C 26.07 0.10 1 399 . 34 PRO CD C 51.32 0.10 1 400 . 34 PRO N N 142.03 0.05 1 401 . 35 ASP H H 8.33 0.01 1 402 . 35 ASP HA H 4.18 0.01 1 403 . 35 ASP HB2 H 2.70 0.01 2 404 . 35 ASP HB3 H 2.56 0.01 2 405 . 35 ASP C C 176.25 0.05 1 406 . 35 ASP CA C 56.19 0.10 1 407 . 35 ASP CB C 40.03 0.10 1 408 . 35 ASP CG C 179.93 0.10 1 409 . 35 ASP N N 118.09 0.05 1 410 . 36 ASP H H 8.22 0.01 1 411 . 36 ASP HA H 4.52 0.01 1 412 . 36 ASP HB2 H 2.82 0.01 2 413 . 36 ASP HB3 H 2.59 0.01 2 414 . 36 ASP C C 175.69 0.05 1 415 . 36 ASP CA C 52.47 0.10 1 416 . 36 ASP CB C 39.10 0.10 1 417 . 36 ASP CG C 180.88 0.10 1 418 . 36 ASP N N 115.11 0.05 1 419 . 37 TRP H H 7.60 0.01 1 420 . 37 TRP HA H 4.14 0.01 1 421 . 37 TRP HB2 H 2.92 0.01 2 422 . 37 TRP HB3 H 2.85 0.01 2 423 . 37 TRP HD1 H 7.08 0.01 1 424 . 37 TRP HE1 H 11.54 0.01 1 425 . 37 TRP HE3 H 6.65 0.01 1 426 . 37 TRP HZ2 H 7.31 0.01 1 427 . 37 TRP HZ3 H 5.75 0.01 1 428 . 37 TRP HH2 H 6.89 0.01 1 429 . 37 TRP C C 174.73 0.05 1 430 . 37 TRP CA C 58.80 0.10 1 431 . 37 TRP CB C 29.80 0.10 1 432 . 37 TRP CG C 111.01 0.10 1 433 . 37 TRP CD1 C 126.19 0.10 1 434 . 37 TRP CE3 C 118.44 0.10 1 435 . 37 TRP CZ2 C 112.94 0.10 1 436 . 37 TRP CZ3 C 120.74 0.10 1 437 . 37 TRP CH2 C 122.33 0.10 1 438 . 37 TRP N N 124.38 0.05 1 439 . 37 TRP NE1 N 130.85 0.05 1 440 . 38 VAL H H 6.37 0.01 1 441 . 38 VAL HA H 4.43 0.01 1 442 . 38 VAL HB H 1.48 0.01 1 443 . 38 VAL HG1 H 0.55 0.01 2 444 . 38 VAL HG2 H 0.31 0.01 2 445 . 38 VAL C C 172.26 0.05 1 446 . 38 VAL CA C 56.51 0.10 1 447 . 38 VAL CB C 34.29 0.10 1 448 . 38 VAL CG1 C 20.80 0.10 2 449 . 38 VAL CG2 C 16.83 0.10 2 450 . 38 VAL N N 116.28 0.05 1 451 . 39 CYS H H 8.90 0.01 1 452 . 39 CYS HA H 3.74 0.01 1 453 . 39 CYS HB2 H 3.10 0.01 2 454 . 39 CYS HB3 H 2.96 0.01 2 455 . 39 CYS C C 177.12 0.05 1 456 . 39 CYS CA C 56.63 0.10 1 457 . 39 CYS CB C 29.94 0.10 1 458 . 39 CYS N N 121.20 0.05 1 459 . 40 PRO HA H 4.25 0.01 1 460 . 40 PRO HB2 H 2.37 0.01 2 461 . 40 PRO HB3 H 2.03 0.01 2 462 . 40 PRO HG2 H 2.07 0.01 2 463 . 40 PRO HG3 H 1.92 0.01 2 464 . 40 PRO HD2 H 3.75 0.01 2 465 . 40 PRO HD3 H 3.27 0.01 2 466 . 40 PRO C C 176.40 0.05 1 467 . 40 PRO CA C 63.18 0.10 1 468 . 40 PRO CB C 31.52 0.10 1 469 . 40 PRO CG C 27.18 0.10 1 470 . 40 PRO CD C 50.68 0.10 1 471 . 40 PRO N N 141.65 0.05 1 472 . 41 LEU H H 8.67 0.01 1 473 . 41 LEU HA H 4.51 0.01 1 474 . 41 LEU HB2 H 2.19 0.01 2 475 . 41 LEU HB3 H 1.70 0.01 2 476 . 41 LEU HG H 1.57 0.01 1 477 . 41 LEU HD1 H 1.10 0.01 2 478 . 41 LEU HD2 H 0.86 0.01 2 479 . 41 LEU C C 178.87 0.05 1 480 . 41 LEU CA C 55.23 0.10 1 481 . 41 LEU CB C 41.63 0.10 1 482 . 41 LEU CG C 26.73 0.10 1 483 . 41 LEU CD1 C 24.83 0.10 2 484 . 41 LEU CD2 C 22.20 0.10 2 485 . 41 LEU N N 121.22 0.05 1 486 . 42 CYS H H 9.02 0.01 1 487 . 42 CYS HA H 4.97 0.01 1 488 . 42 CYS HB2 H 3.12 0.01 2 489 . 42 CYS HB3 H 2.47 0.01 2 490 . 42 CYS C C 177.89 0.05 1 491 . 42 CYS CA C 58.89 0.10 1 492 . 42 CYS CB C 31.87 0.10 1 493 . 42 CYS N N 122.27 0.05 1 494 . 43 GLY H H 7.96 0.01 1 495 . 43 GLY HA2 H 4.00 0.01 2 496 . 43 GLY HA3 H 3.57 0.01 2 497 . 43 GLY C C 174.51 0.05 1 498 . 43 GLY CA C 45.70 0.10 1 499 . 43 GLY N N 112.31 0.05 1 500 . 44 VAL H H 7.99 0.01 1 501 . 44 VAL HA H 4.32 0.01 1 502 . 44 VAL HB H 2.30 0.01 1 503 . 44 VAL HG1 H 1.14 0.01 2 504 . 44 VAL HG2 H 1.08 0.01 2 505 . 44 VAL C C 174.56 0.05 1 506 . 44 VAL CA C 62.31 0.10 1 507 . 44 VAL CB C 31.69 0.10 1 508 . 44 VAL CG1 C 21.55 0.10 2 509 . 44 VAL CG2 C 21.43 0.10 2 510 . 44 VAL N N 118.80 0.05 1 511 . 45 GLY H H 8.13 0.01 1 512 . 45 GLY HA2 H 4.34 0.01 2 513 . 45 GLY HA3 H 4.00 0.01 2 514 . 45 GLY C C 174.54 0.05 1 515 . 45 GLY CA C 44.34 0.10 1 516 . 45 GLY N N 104.73 0.05 1 517 . 46 LYS H H 8.37 0.01 1 518 . 46 LYS HA H 4.06 0.01 1 519 . 46 LYS HB2 H 1.83 0.01 1 520 . 46 LYS HB3 H 1.83 0.01 1 521 . 46 LYS HG2 H 1.69 0.01 2 522 . 46 LYS HG3 H 1.02 0.01 2 523 . 46 LYS HD2 H 1.28 0.01 2 524 . 46 LYS HD3 H 1.22 0.01 2 525 . 46 LYS HE2 H 2.18 0.01 2 526 . 46 LYS HE3 H 1.50 0.01 2 527 . 46 LYS C C 178.36 0.05 1 528 . 46 LYS CA C 59.79 0.10 1 529 . 46 LYS CB C 32.34 0.10 1 530 . 46 LYS CG C 25.74 0.10 1 531 . 46 LYS CD C 28.99 0.10 1 532 . 46 LYS CE C 41.37 0.10 1 533 . 46 LYS N N 116.19 0.05 1 534 . 47 ASP H H 8.89 0.01 1 535 . 47 ASP HA H 4.59 0.01 1 536 . 47 ASP HB2 H 2.85 0.01 2 537 . 47 ASP HB3 H 2.79 0.01 2 538 . 47 ASP C C 177.11 0.05 1 539 . 47 ASP CA C 54.81 0.10 1 540 . 47 ASP CB C 38.85 0.10 1 541 . 47 ASP CG C 180.27 0.10 1 542 . 47 ASP N N 115.46 0.05 1 543 . 48 GLN H H 8.16 0.01 1 544 . 48 GLN HA H 4.66 0.01 1 545 . 48 GLN HB2 H 2.42 0.01 2 546 . 48 GLN HB3 H 2.17 0.01 2 547 . 48 GLN HG2 H 2.30 0.01 1 548 . 48 GLN HG3 H 2.30 0.01 1 549 . 48 GLN HE21 H 7.52 0.01 2 550 . 48 GLN HE22 H 6.71 0.01 2 551 . 48 GLN C C 175.22 0.05 1 552 . 48 GLN CA C 54.40 0.10 1 553 . 48 GLN CB C 27.50 0.10 1 554 . 48 GLN CG C 33.87 0.10 1 555 . 48 GLN CD C 180.01 0.10 1 556 . 48 GLN N N 116.98 0.05 1 557 . 48 GLN NE2 N 113.33 0.05 1 558 . 49 PHE H H 8.05 0.01 1 559 . 49 PHE HA H 5.55 0.01 1 560 . 49 PHE HB2 H 3.78 0.01 1 561 . 49 PHE HB3 H 2.51 0.01 1 562 . 49 PHE HD1 H 7.29 0.01 1 563 . 49 PHE HD2 H 7.29 0.01 1 564 . 49 PHE HE1 H 7.50 0.01 1 565 . 49 PHE HE2 H 7.50 0.01 1 566 . 49 PHE HZ H 7.62 0.01 1 567 . 49 PHE C C 176.32 0.05 1 568 . 49 PHE CA C 56.64 0.10 1 569 . 49 PHE CB C 41.61 0.10 1 570 . 49 PHE CG C 132.45 0.10 1 571 . 49 PHE CD1 C 131.10 0.10 1 572 . 49 PHE CD2 C 131.10 0.10 1 573 . 49 PHE CE1 C 131.04 0.10 1 574 . 49 PHE CE2 C 131.04 0.10 1 575 . 49 PHE CZ C 130.50 0.10 1 576 . 49 PHE N N 122.71 0.05 1 577 . 50 GLU H H 9.12 0.01 1 578 . 50 GLU HA H 4.83 0.01 1 579 . 50 GLU HB2 H 1.91 0.01 2 580 . 50 GLU HB3 H 1.82 0.01 2 581 . 50 GLU HG2 H 2.20 0.01 2 582 . 50 GLU HG3 H 2.16 0.01 2 583 . 50 GLU C C 174.66 0.05 1 584 . 50 GLU CA C 53.41 0.10 1 585 . 50 GLU CB C 33.03 0.10 1 586 . 50 GLU CG C 34.95 0.10 1 587 . 50 GLU CD C 183.59 0.10 1 588 . 50 GLU N N 119.22 0.05 1 589 . 51 GLU H H 8.73 0.01 1 590 . 51 GLU HA H 3.10 0.01 1 591 . 51 GLU HB2 H 1.59 0.01 2 592 . 51 GLU HB3 H 1.58 0.01 2 593 . 51 GLU HG2 H 1.80 0.01 2 594 . 51 GLU HG3 H 1.77 0.01 2 595 . 51 GLU C C 176.37 0.05 1 596 . 51 GLU CA C 56.33 0.10 1 597 . 51 GLU CB C 29.78 0.10 1 598 . 51 GLU CG C 35.82 0.10 1 599 . 51 GLU CD C 183.35 0.10 1 600 . 51 GLU N N 125.04 0.05 1 601 . 52 VAL H H 8.18 0.01 1 602 . 52 VAL HA H 3.84 0.01 1 603 . 52 VAL HB H 1.78 0.01 1 604 . 52 VAL HG1 H 0.81 0.01 2 605 . 52 VAL HG2 H 0.70 0.01 2 606 . 52 VAL C C 175.84 0.05 1 607 . 52 VAL CA C 61.83 0.10 1 608 . 52 VAL CB C 31.92 0.10 1 609 . 52 VAL CG1 C 21.24 0.10 2 610 . 52 VAL CG2 C 20.55 0.10 2 611 . 52 VAL N N 125.74 0.05 1 612 . 53 GLU H H 8.52 0.01 1 613 . 53 GLU HA H 4.26 0.01 1 614 . 53 GLU HB2 H 1.97 0.01 2 615 . 53 GLU HB3 H 1.88 0.01 2 616 . 53 GLU HG2 H 2.23 0.01 2 617 . 53 GLU HG3 H 2.17 0.01 2 618 . 53 GLU C C 175.29 0.05 1 619 . 53 GLU CA C 55.96 0.10 1 620 . 53 GLU CB C 29.24 0.10 1 621 . 53 GLU CG C 35.27 0.10 1 622 . 53 GLU CD C 184.13 0.10 1 623 . 53 GLU N N 128.52 0.05 1 624 . 54 GLU H H 7.98 0.01 1 625 . 54 GLU HA H 4.10 0.01 1 626 . 54 GLU HB2 H 1.98 0.01 2 627 . 54 GLU HB3 H 1.83 0.01 2 628 . 54 GLU HG2 H 2.14 0.01 2 629 . 54 GLU HG3 H 2.12 0.01 2 630 . 54 GLU C C 180.76 0.05 1 631 . 54 GLU CA C 57.24 0.10 1 632 . 54 GLU CB C 30.49 0.10 1 633 . 54 GLU CG C 36.08 0.10 1 634 . 54 GLU CD C 184.67 0.10 1 635 . 54 GLU N N 128.23 0.05 1 stop_ save_ save_MetCpRdZn_shift _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name MetCpRdZn _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 MET C C 176.03 0.05 1 2 . 2 LYS H H 8.79 0.01 1 3 . 2 LYS C C 176.41 0.05 1 4 . 2 LYS N N 122.84 0.05 1 5 . 3 LYS H H 8.70 0.01 1 6 . 3 LYS C C 175.69 0.05 1 7 . 3 LYS CA C 55.54 0.05 1 8 . 3 LYS CB C 32.97 0.05 1 9 . 3 LYS N N 120.44 0.05 1 10 . 4 TYR H H 8.33 0.01 1 11 . 4 TYR C C 174.35 0.05 1 12 . 4 TYR N N 118.09 0.05 1 13 . 5 THR H H 9.61 0.01 1 14 . 5 THR C C 171.55 0.05 1 15 . 5 THR N N 115.79 0.05 1 16 . 6 CYS H H 9.15 0.01 1 17 . 6 CYS C C 178.72 0.05 1 18 . 6 CYS N N 132.66 0.05 1 19 . 7 THR H H 8.25 0.01 1 20 . 7 THR C C 174.30 0.05 1 21 . 7 THR N N 122.01 0.05 1 22 . 8 VAL H H 9.10 0.01 1 23 . 8 VAL C C 178.04 0.05 1 24 . 8 VAL N N 126.31 0.05 1 25 . 9 CYS H H 9.48 0.01 1 26 . 9 CYS C C 177.71 0.05 1 27 . 9 CYS N N 122.90 0.05 1 28 . 10 GLY H H 7.86 0.01 1 29 . 10 GLY C C 174.19 0.05 1 30 . 10 GLY N N 113.24 0.05 1 31 . 11 TYR H H 9.22 0.01 1 32 . 11 TYR C C 174.02 0.05 1 33 . 11 TYR N N 127.18 0.05 1 34 . 12 ILE H H 7.39 0.01 1 35 . 12 ILE C C 174.78 0.05 1 36 . 12 ILE N N 128.48 0.05 1 37 . 13 TYR H H 9.53 0.01 1 38 . 13 TYR C C 173.22 0.05 1 39 . 13 TYR N N 126.34 0.05 1 40 . 14 ASN H H 8.52 0.01 1 41 . 14 ASN HD21 H 7.52 0.01 1 42 . 14 ASN HD22 H 7.20 0.01 1 43 . 14 ASN N N 126.87 0.05 1 44 . 14 ASN ND2 N 113.03 0.05 1 45 . 15 PRO C C 177.17 0.05 1 46 . 16 GLU H H 7.60 0.01 1 47 . 16 GLU C C 177.40 0.05 1 48 . 16 GLU N N 113.95 0.05 1 49 . 17 ASP H H 7.19 0.01 1 50 . 17 ASP C C 178.22 0.05 1 51 . 17 ASP N N 116.03 0.05 1 52 . 18 GLY H H 8.01 0.01 1 53 . 18 GLY C C 173.48 0.05 1 54 . 18 GLY N N 105.62 0.05 1 55 . 19 ASP H H 8.56 0.01 1 56 . 19 ASP N N 117.72 0.05 1 57 . 20 PRO C C 179.80 0.05 1 58 . 21 ASP H H 9.40 0.01 1 59 . 21 ASP C C 176.93 0.05 1 60 . 21 ASP N N 120.56 0.05 1 61 . 22 ASN H H 7.71 0.01 1 62 . 22 ASN HD21 H 9.30 0.01 1 63 . 22 ASN HD22 H 7.04 0.01 1 64 . 22 ASN C C 175.42 0.05 1 65 . 22 ASN N N 114.48 0.05 1 66 . 22 ASN ND2 N 120.09 0.05 1 67 . 23 GLY H H 7.61 0.01 1 68 . 23 GLY C C 173.91 0.05 1 69 . 23 GLY N N 104.96 0.05 1 70 . 24 VAL H H 7.45 0.01 1 71 . 24 VAL C C 175.94 0.05 1 72 . 24 VAL N N 121.67 0.05 1 73 . 25 ASN H H 8.83 0.01 1 74 . 25 ASN HD21 H 7.66 0.01 1 75 . 25 ASN HD22 H 6.98 0.01 1 76 . 25 ASN N N 127.54 0.05 1 77 . 25 ASN ND2 N 113.22 0.05 1 78 . 26 PRO C C 176.36 0.05 1 79 . 27 GLY H H 8.70 0.01 1 80 . 27 GLY C C 173.89 0.05 1 81 . 27 GLY N N 112.70 0.05 1 82 . 28 THR H H 7.02 0.01 1 83 . 28 THR C C 173.66 0.05 1 84 . 29 ASP H H 9.37 0.01 1 85 . 29 ASP C C 177.00 0.05 1 86 . 29 ASP N N 132.24 0.05 1 87 . 30 PHE H H 9.49 0.01 1 88 . 30 PHE C C 177.94 0.05 1 89 . 30 PHE N N 128.51 0.05 1 90 . 31 LYS H H 8.90 0.01 1 91 . 31 LYS C C 176.69 0.05 1 92 . 31 LYS N N 115.32 0.05 1 93 . 32 ASP H H 7.72 0.01 1 94 . 32 ASP C C 176.29 0.05 1 95 . 32 ASP N N 116.92 0.05 1 96 . 33 ILE H H 6.81 0.01 1 97 . 33 ILE N N 124.41 0.05 1 98 . 34 PRO C C 176.40 0.05 1 99 . 35 ASP H H 8.33 0.01 1 100 . 35 ASP C C 176.25 0.05 1 101 . 35 ASP N N 118.09 0.05 1 102 . 36 ASP H H 8.22 0.01 1 103 . 36 ASP C C 175.69 0.05 1 104 . 36 ASP N N 115.11 0.05 1 105 . 37 TRP H H 7.60 0.01 1 106 . 37 TRP HE1 H 11.54 0.01 1 107 . 37 TRP C C 174.73 0.05 1 108 . 37 TRP N N 124.38 0.05 1 109 . 37 TRP NE1 N 130.85 0.05 1 110 . 38 VAL H H 6.37 0.01 1 111 . 38 VAL C C 172.26 0.05 1 112 . 38 VAL N N 116.28 0.05 1 113 . 39 CYS H H 8.90 0.01 1 114 . 39 CYS N N 121.20 0.05 1 115 . 40 PRO C C 176.40 0.05 1 116 . 41 LEU H H 8.67 0.01 1 117 . 41 LEU C C 178.87 0.05 1 118 . 41 LEU N N 121.22 0.05 1 119 . 42 CYS H H 9.02 0.01 1 120 . 42 CYS C C 177.89 0.05 1 121 . 42 CYS N N 122.27 0.05 1 122 . 43 GLY H H 7.96 0.01 1 123 . 43 GLY C C 174.51 0.05 1 124 . 43 GLY N N 112.31 0.05 1 125 . 44 VAL H H 7.99 0.01 1 126 . 44 VAL C C 174.56 0.05 1 127 . 44 VAL N N 118.80 0.05 1 128 . 45 GLY H H 8.13 0.01 1 129 . 45 GLY C C 174.54 0.05 1 130 . 45 GLY N N 104.73 0.05 1 131 . 46 LYS H H 8.37 0.01 1 132 . 46 LYS C C 178.36 0.05 1 133 . 46 LYS N N 116.19 0.05 1 134 . 47 ASP H H 8.89 0.01 1 135 . 47 ASP C C 177.11 0.05 1 136 . 47 ASP N N 115.46 0.05 1 137 . 48 GLN H H 8.16 0.01 1 138 . 48 GLN HE21 H 7.52 0.01 1 139 . 48 GLN HE22 H 6.71 0.01 1 140 . 48 GLN C C 175.22 0.05 1 141 . 48 GLN N N 116.98 0.05 1 142 . 48 GLN NE2 N 113.33 0.05 1 143 . 49 PHE H H 8.05 0.01 1 144 . 49 PHE C C 176.32 0.05 1 145 . 49 PHE N N 122.71 0.05 1 146 . 50 GLU H H 9.12 0.01 1 147 . 50 GLU C C 174.66 0.05 1 148 . 50 GLU N N 119.22 0.05 1 149 . 51 GLU H H 8.74 0.01 1 150 . 51 GLU C C 176.37 0.05 1 151 . 51 GLU N N 124.72 0.05 1 152 . 52 VAL H H 8.17 0.01 1 153 . 52 VAL C C 175.84 0.05 1 154 . 52 VAL N N 125.48 0.05 1 155 . 53 GLU H H 8.52 0.01 1 156 . 53 GLU C C 175.29 0.05 1 157 . 53 GLU N N 128.52 0.05 1 158 . 54 GLU H H 7.99 0.01 1 159 . 54 GLU N N 128.36 0.05 1 stop_ save_ ######################## # Coupling constants # ######################## save_fMetCpRdZn_jnh_coupling _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Condition_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name fMetCpRdZn _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 1JNH 1 FME N 1 FME H 108.11 . . 0.96 2 1JNH 2 LYS N 2 LYS H 93.71 . . 0.27 3 1JNH 3 LYS N 3 LYS H 92.76 . . 0.16 4 1JNH 4 TYR N 4 TYR H 93.18 . . 0.01 5 1JNH 5 THR N 5 THR H 93.27 . . 0.38 6 1JNH 6 CYS N 6 CYS H 94.34 . . 0.29 7 1JNH 7 THR N 7 THR H 94.59 . . 0.36 8 1JNH 8 VAL N 8 VAL H 92.55 . . 0.02 9 1JNH 9 CYS N 9 CYS H 90.36 . . 0.08 10 1JNH 10 GLY N 10 GLY H 94.95 . . 0.16 11 1JNH 11 TYR N 11 TYR H 93.92 . . 0.08 12 1JNH 12 ILE N 12 ILE H 93.57 . . 0.04 13 1JNH 13 TYR N 13 TYR H 91.95 . . 0.07 14 1JNH 14 ASN N 14 ASN H 93.00 . . 0.05 15 1JNH 16 GLU N 16 GLU H 93.64 . . 0.10 16 1JNH 17 ASP N 17 ASP H 91.97 . . 0.26 17 1JNH 18 GLY N 18 GLY H 94.89 . . 0.14 18 1JNH 19 ASP N 19 ASP H 91.53 . . 0.05 19 1JNH 21 ASP N 21 ASP H 94.52 . . 0.34 20 1JNH 22 ASN N 22 ASN H 92.86 . . 0.19 21 1JNH 23 GLY N 23 GLY H 93.59 . . 0.32 22 1JNH 24 VAL N 24 VAL H 93.48 . . 0.05 23 1JNH 25 ASN N 25 ASN H 95.47 . . 0.10 24 1JNH 27 GLY N 27 GLY H 94.24 . . 0.11 25 1JNH 28 THR N 28 THR H 93.35 . . 0.24 26 1JNH 29 ASP N 29 ASP H 94.67 . . 0.08 27 1JNH 30 PHE N 30 PHE H 94.15 . . 0.18 28 1JNH 31 LYS N 31 LYS H 93.45 . . 0.07 29 1JNH 32 ASP N 32 ASP H 92.62 . . 0.14 30 1JNH 33 ILE N 33 ILE H 94.35 . . 0.22 31 1JNH 35 ASP N 35 ASP H 93.22 . . 0.44 32 1JNH 36 ASP N 36 ASP H 94.02 . . 0.20 33 1JNH 37 TRP N 37 TRP H 93.98 . . 0.05 34 1JNH 38 VAL N 38 VAL H 92.67 . . 0.30 35 1JNH 39 CYS N 39 CYS H 93.96 . . 0.27 36 1JNH 41 LEU N 41 LEU H 92.33 . . 0.47 37 1JNH 42 CYS N 42 CYS H 90.16 . . 0.04 38 1JNH 43 GLY N 43 GLY H 94.59 . . 0.45 39 1JNH 44 VAL N 44 VAL H 93.49 . . 0.35 40 1JNH 45 GLY N 45 GLY H 94.02 . . 0.01 41 1JNH 46 LYS N 46 LYS H 92.81 . . 0.02 42 1JNH 47 ASP N 47 ASP H 94.64 . . 0.16 43 1JNH 48 GLN N 48 GLN H 93.79 . . 0.01 44 1JNH 49 PHE N 49 PHE H 94.39 . . 0.10 45 1JNH 50 GLU N 50 GLU H 93.18 . . 0.04 46 1JNH 51 GLU N 51 GLU H 93.79 . . 0.17 47 1JNH 52 VAL N 52 VAL H 93.42 . . 0.46 48 1JNH 53 GLU N 53 GLU H 93.73 . . 0.05 49 1JNH 54 GLU N 54 GLU H 92.95 . . 0.01 stop_ save_ save_fMetCpRdZn_jnc_coupling _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Condition_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name fMetCpRdZn _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 1JNC 1 FME N 1 FME C 13.59 . . 0.13 2 1JNC 2 LYS N 1 FME C 15.47 . . 0.21 3 1JNC 3 LYS N 2 LYS C 14.86 . . 0.21 4 1JNC 4 TYR N 3 LYS C 14.41 . . 0.31 5 1JNC 5 THR N 4 TYR C 14.35 . . 0.43 6 1JNC 6 CYS N 5 THR C 14.95 . . 0.26 7 1JNC 7 THR N 6 CYS C 14.28 . . 0.26 8 1JNC 8 VAL N 7 THR C 16.50 . . 0.39 9 1JNC 9 CYS N 8 VAL C 13.52 . . 0.30 10 1JNC 10 GLY N 9 CYS C 16.23 . . 0.34 11 1JNC 11 TYR N 10 GLY C 16.02 . . 0.30 12 1JNC 12 ILE N 11 TYR C 16.90 . . 0.26 13 1JNC 13 TYR N 12 ILE C 13.49 . . 0.26 14 1JNC 14 ASN N 13 TYR C 13.83 . . 0.21 15 1JNC 16 GLU N 14 ASN C 14.19 . . 0.21 16 1JNC 17 ASP N 16 GLU C 15.59 . . 0.30 17 1JNC 18 GLY N 17 ASP C 15.23 . . 0.39 18 1JNC 19 ASP N 18 GLY C 14.68 . . 0.04 19 1JNC 21 ASP N 19 ASP C 14.95 . . 0.34 20 1JNC 22 ASN N 21 ASP C 15.56 . . 0.26 21 1JNC 23 GLY N 22 ASN C 15.99 . . 0.26 22 1JNC 24 VAL N 23 GLY C 16.47 . . 0.43 23 1JNC 25 ASN N 24 VAL C 14.44 . . 0.30 24 1JNC 27 GLY N 25 ASN C 16.17 . . 0.43 25 1JNC 28 THR N 27 GLY C 16.41 . . 0.34 26 1JNC 29 ASP N 28 THR C 15.20 . . 0.26 27 1JNC 30 PHE N 29 ASP C 14.68 . . 0.21 28 1JNC 31 LYS N 30 PHE C 13.89 . . 0.30 29 1JNC 32 ASP N 31 LYS C 15.47 . . 0.21 30 1JNC 33 ILE N 32 ASP C 16.35 . . 0.34 31 1JNC 35 ASP N 33 ILE C 13.62 . . 0.17 32 1JNC 36 ASP N 35 ASP C 16.29 . . 0.34 33 1JNC 37 TRP N 36 ASP C 16.84 . . 0.43 34 1JNC 38 VAL N 37 TRP C 16.41 . . 0.43 35 1JNC 39 CYS N 38 VAL C 14.81 . . 0.29 36 1JNC 41 LEU N 39 CYS C 15.56 . . 0.34 37 1JNC 42 CYS N 41 LEU C 13.52 . . 0.30 38 1JNC 43 GLY N 42 CYS C 15.74 . . 0.34 39 1JNC 44 VAL N 43 GLY C 16.29 . . 0.34 40 1JNC 45 GLY N 44 VAL C 15.44 . . 0.34 41 1JNC 46 LYS N 45 GLY C 13.68 . . 0.26 42 1JNC 47 ASP N 46 LYS C 14.71 . . 0.34 43 1JNC 48 GLN N 47 ASP C 15.41 . . 0.30 44 1JNC 49 PHE N 48 GLN C 17.08 . . 0.43 45 1JNC 50 GLU N 49 PHE C 14.65 . . 0.52 46 1JNC 51 GLU N 50 GLU C 15.80 . . 0.34 47 1JNC 52 VAL N 51 GLU C 15.32 . . 0.17 48 1JNC 53 GLU N 52 VAL C 14.47 . . 0.34 49 1JNC 54 GLU N 53 GLU C 15.77 . . 0.39 stop_ save_