data_15655 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of CopK, a periplasmic protein involved in copper resistance in Cupriavidus metallidurans CH34 ; _BMRB_accession_number 15655 _BMRB_flat_file_name bmr15655.str _Entry_type original _Submission_date 2008-02-12 _Accession_date 2008-02-12 _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 Bersch Beate . . 2 Favier Adrien . . 3 Schanda Paul . . 4 Coves Jacques . . 5 'van Aelst' Sebastien . . 6 Vallaeys Tatiana . . 7 Wattiez Ruddy . . 8 Mergeay Max . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 H_exch_rates 1 residual_dipolar_couplings 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 449 "13C chemical shifts" 301 "15N chemical shifts" 77 "T1 relaxation values" 62 "T1rho relaxation values" 65 "T2 relaxation values" 63 "residual dipolar couplings" 133 "H exchange rates" 63 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-04-05 update BMRB 'update H exchange rate table' 2010-12-15 update BMRB 'update value format' 2008-07-07 update BMRB 'complete entry citation' 2008-05-22 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Molecular structure and metal-binding properties of the periplasmic CopK protein expressed in Cupriavidus metallidurans CH34 during copper challenge ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18533181 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bersch Beate . . 2 Favier Adrien . . 3 Schanda Paul . . 4 'van Aelst' Sebastien . . 5 Vallaeys Tatiana . . 6 Coves Jacques . . 7 Mergeay Max . . 8 Wattiez Ruddy . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 380 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 386 _Page_last 403 _Year 2008 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_reference_1 _Saveframe_category citation _Citation_full . _Citation_title 'Transcriptomic and proteomic analyses of the pMOL30-encoded copper resistance in Cupriavidus metallidurans strain CH3' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16735739 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Monchy Sebastien . . 2 Benotmane Mohammed A. . 3 Wattiez Ruddy . . 4 'van Aelst' Sebastien . . 5 Auquier Vanessa . . 6 Borremans Brigitte . . 7 Mergeay Max . . 8 Taghavi Safiyh . . 9 'van der Lelie' Daniel . . 10 Vallaeys Tatiana . . stop_ _Journal_abbreviation Microbiology _Journal_name_full . _Journal_volume 152 _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 1765 _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CopK _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CopK_A $CopK CopK_B $CopK stop_ _System_molecular_weight 16600 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 CopK_A 1 CopK_B stop_ loop_ _Biological_function 'periplasmic copper detoxification' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CopK _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CopK _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'periplasmic copper detoxification' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 74 _Mol_residue_sequence ; VDMSNVVKTYDLQDGSKVHV FKDGKMGMENKFGKSMNMPE GKVMETRDGTKIIMKGNEIF RLDEALRKGHSEGG ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 ASP 3 MET 4 SER 5 ASN 6 VAL 7 VAL 8 LYS 9 THR 10 TYR 11 ASP 12 LEU 13 GLN 14 ASP 15 GLY 16 SER 17 LYS 18 VAL 19 HIS 20 VAL 21 PHE 22 LYS 23 ASP 24 GLY 25 LYS 26 MET 27 GLY 28 MET 29 GLU 30 ASN 31 LYS 32 PHE 33 GLY 34 LYS 35 SER 36 MET 37 ASN 38 MET 39 PRO 40 GLU 41 GLY 42 LYS 43 VAL 44 MET 45 GLU 46 THR 47 ARG 48 ASP 49 GLY 50 THR 51 LYS 52 ILE 53 ILE 54 MET 55 LYS 56 GLY 57 ASN 58 GLU 59 ILE 60 PHE 61 ARG 62 LEU 63 ASP 64 GLU 65 ALA 66 LEU 67 ARG 68 LYS 69 GLY 70 HIS 71 SER 72 GLU 73 GLY 74 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 16408 "periplasmic CopK protein" 100.00 74 100.00 100.00 2.94e-44 BMRB 17716 Cu(I)Cu(II)-CopK 100.00 74 100.00 100.00 2.94e-44 PDB 2K0Q "Solution Structure Of Copk, A Periplasmic Protein Involved In Copper Resistance In Cupriavidus Metallidurans Ch34" 100.00 74 100.00 100.00 2.94e-44 PDB 2KM0 "Cu(I)-Bound Copk" 100.00 74 100.00 100.00 2.94e-44 PDB 2LEL "Structure Of Cu(I)cu(Ii)-Copk From Cupriavidus Metallidurans Ch34" 100.00 74 100.00 100.00 2.94e-44 PDB 3DSO "Crystal Structure Of Cu(I) Bound Copper Resistance Protein Copk" 100.00 74 100.00 100.00 2.94e-44 PDB 3DSP "Crystal Structure Of Apo Copper Resistance Protein Copk" 100.00 74 100.00 100.00 2.94e-44 PDB 3N7D "Crystal Structure Of Copk Bound To Cu(I) And Cu(Ii)" 100.00 74 100.00 100.00 2.94e-44 PDB 3N7E "Crystal Structure Of Copk Bound To Cu(Ii)" 100.00 74 100.00 100.00 2.94e-44 EMBL CAI11334 "hypothetical protein [Cupriavidus metallidurans CH34]" 100.00 94 100.00 100.00 4.60e-45 GB ABF12967 "CopK Cu(I) binding protein [Cupriavidus metallidurans CH34]" 100.00 94 100.00 100.00 4.60e-45 GB EKZ95342 "hypothetical protein D769_30839 [Cupriavidus sp. HMR-1]" 100.00 94 100.00 100.00 4.60e-45 REF WP_008652571 "MULTISPECIES: copper resistance protein K [Cupriavidus]" 100.00 94 100.00 100.00 4.60e-45 REF YP_145685 "hypothetical protein pMOL30_153 [Cupriavidus metallidurans CH34]" 100.00 94 100.00 100.00 4.60e-45 SP Q58AD3 "RecName: Full=Copper resistance protein K; Flags: Precursor" 100.00 94 100.00 100.00 4.60e-45 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $CopK 'Cupriavidus metallidurans' 119219 Bacteria . Cupriavidus metallidurans 'pMol30 plasmid encoded' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name _Details $CopK 'recombinant technology' . Escherichia coli BL21(DE3) pET30 'cloned with native signal, export to E. coli periplasm' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'pH 6.0 (all samples)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CopK 1.5 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' MES 50 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CopK 1.5 mM '[U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' MES 50 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CopK 1.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' MES 50 mM 'natural abundance' C12E5 5 % 'natural abundance' hexanol 5 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CopK 1.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' MES 50 mM 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details 'pH 6.0 (all samples)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CopK 0.5 mM '[U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' MES 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'geometry optimization' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Tensor _Saveframe_category software _Name Tensor _Version . loop_ _Vendor _Address _Electronic_address 'Dosset, Blackledge' . http://www.ibs.fr/ext/labos/LRMN/softs/ stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Module _Saveframe_category software _Name Module _Version . loop_ _Vendor _Address _Electronic_address 'Dosset, Blackledge' . http://www.ibs.fr/ext/labos/LRMN/softs/ stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model DirectDrive _Field_strength 600 _Details '+ cryoprobe' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details '+ cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_3D_HNCO-type_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO-type' _Sample_label $sample_4 save_ save_relaxation_8 _Saveframe_category NMR_applied_experiment _Experiment_name relaxation _Sample_label $sample_2 save_ save_3D_15N_NOESY-HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N NOESY-HSQC' _Sample_label $sample_2 save_ save_2D-Sofast_10 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-Sofast _Sample_label $sample_2 save_ save_relaxation_11 _Saveframe_category NMR_applied_experiment _Experiment_name relaxation _Sample_label $sample_5 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 6.0 . pH pressure 1 . atm temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 0 na indirect . . . 0.25144953 water H 1 protons ppm 4.75 internal direct . . . 1.0 water N 15 protons ppm 0 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRView stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D C(CO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CopK_A _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 1 VAL HA H 3.66 0.02 1 2 1 1 VAL HB H 1.97 0.02 1 3 1 1 VAL HG1 H 0.68 0.02 2 4 1 1 VAL HG2 H 0.68 0.02 2 5 1 1 VAL C C 171.21 0.15 1 6 1 1 VAL CA C 61.62 0.15 1 7 1 1 VAL CB C 32.80 0.15 1 8 1 1 VAL CG1 C 20.18 0.15 1 9 1 1 VAL CG2 C 20.18 0.15 1 10 2 2 ASP H H 8.48 0.02 1 11 2 2 ASP HA H 4.61 0.02 1 12 2 2 ASP HB2 H 2.51 0.02 2 13 2 2 ASP HB3 H 2.77 0.02 2 14 2 2 ASP C C 176.64 0.15 1 15 2 2 ASP CA C 53.47 0.15 1 16 2 2 ASP CB C 40.35 0.15 1 17 2 2 ASP N N 124.33 0.15 1 18 3 3 MET H H 8.65 0.02 1 19 3 3 MET HA H 4.32 0.02 1 20 3 3 MET HB2 H 2.05 0.02 2 21 3 3 MET HB3 H 1.93 0.02 2 22 3 3 MET HE H 1.86 0.02 1 23 3 3 MET HG2 H 2.65 0.02 2 24 3 3 MET HG3 H 2.42 0.02 2 25 3 3 MET C C 178.42 0.15 1 26 3 3 MET CA C 55.46 0.15 1 27 3 3 MET CB C 30.63 0.15 1 28 3 3 MET CE C 16.13 0.15 1 29 3 3 MET CG C 32.01 0.15 1 30 3 3 MET N N 124.40 0.15 1 31 4 4 SER H H 8.48 0.02 1 32 4 4 SER HA H 4.20 0.02 1 33 4 4 SER HB2 H 3.84 0.02 2 34 4 4 SER HB3 H 3.84 0.02 2 35 4 4 SER C C 174.85 0.15 1 36 4 4 SER CA C 60.95 0.15 1 37 4 4 SER CB C 62.98 0.15 1 38 4 4 SER N N 116.77 0.15 1 39 5 5 ASN H H 8.02 0.02 1 40 5 5 ASN HA H 4.91 0.02 1 41 5 5 ASN HB2 H 3.07 0.02 2 42 5 5 ASN HB3 H 2.69 0.02 2 43 5 5 ASN HD21 H 7.37 0.02 2 44 5 5 ASN HD22 H 6.79 0.02 2 45 5 5 ASN C C 174.36 0.15 1 46 5 5 ASN CA C 52.60 0.15 1 47 5 5 ASN CB C 39.84 0.15 1 48 5 5 ASN N N 117.92 0.15 1 49 5 5 ASN ND2 N 112.65 0.15 1 50 6 6 VAL H H 7.46 0.02 1 51 6 6 VAL HA H 3.93 0.02 1 52 6 6 VAL HB H 1.90 0.02 1 53 6 6 VAL HG1 H 0.69 0.02 4 54 6 6 VAL HG2 H 0.69 0.02 4 55 6 6 VAL C C 176.23 0.15 1 56 6 6 VAL CA C 63.41 0.15 1 57 6 6 VAL CB C 33.16 0.15 1 58 6 6 VAL CG1 C 23.05 0.15 2 59 6 6 VAL CG2 C 22.33 0.15 2 60 6 6 VAL N N 121.39 0.15 1 61 7 7 VAL H H 9.16 0.02 1 62 7 7 VAL HA H 4.20 0.02 1 63 7 7 VAL HB H 1.91 0.02 1 64 7 7 VAL HG1 H 0.81 0.02 4 65 7 7 VAL HG2 H 0.72 0.02 4 66 7 7 VAL C C 175.46 0.15 1 67 7 7 VAL CA C 62.24 0.15 1 68 7 7 VAL CB C 33.03 0.15 1 69 7 7 VAL CG1 C 21.41 0.15 2 70 7 7 VAL CG2 C 20.23 0.15 2 71 7 7 VAL N N 123.47 0.15 1 72 8 8 LYS H H 7.36 0.02 1 73 8 8 LYS HA H 4.29 0.02 1 74 8 8 LYS HB2 H 1.62 0.02 2 75 8 8 LYS HB3 H 1.33 0.02 2 76 8 8 LYS HD2 H 1.38 0.02 2 77 8 8 LYS HD3 H 1.38 0.02 2 78 8 8 LYS HE2 H 2.49 0.02 2 79 8 8 LYS HE3 H 2.29 0.02 2 80 8 8 LYS HG2 H 0.82 0.02 2 81 8 8 LYS HG3 H 0.82 0.02 2 82 8 8 LYS C C 172.61 0.15 1 83 8 8 LYS CA C 56.04 0.15 1 84 8 8 LYS CB C 35.87 0.15 1 85 8 8 LYS CD C 28.95 0.15 1 86 8 8 LYS CE C 41.90 0.15 1 87 8 8 LYS CG C 24.73 0.15 1 88 8 8 LYS N N 120.93 0.15 1 89 9 9 THR H H 8.15 0.02 1 90 9 9 THR HA H 5.26 0.02 1 91 9 9 THR HB H 3.52 0.02 1 92 9 9 THR HG2 H 0.93 0.02 1 93 9 9 THR C C 173.79 0.15 1 94 9 9 THR CA C 61.62 0.15 1 95 9 9 THR CB C 72.00 0.15 1 96 9 9 THR CG2 C 22.36 0.15 1 97 9 9 THR N N 121.62 0.15 1 98 10 10 TYR H H 9.53 0.02 1 99 10 10 TYR HA H 4.55 0.02 1 100 10 10 TYR HB2 H 2.62 0.02 2 101 10 10 TYR HB3 H 2.45 0.02 2 102 10 10 TYR HD1 H 6.82 0.02 3 103 10 10 TYR HD2 H 6.82 0.02 3 104 10 10 TYR HE1 H 6.46 0.02 3 105 10 10 TYR HE2 H 6.46 0.02 3 106 10 10 TYR C C 174.13 0.15 1 107 10 10 TYR CA C 56.63 0.15 1 108 10 10 TYR CB C 39.74 0.15 1 109 10 10 TYR N N 125.56 0.15 1 110 11 11 ASP H H 8.84 0.02 1 111 11 11 ASP HA H 4.80 0.02 1 112 11 11 ASP HB2 H 2.57 0.02 2 113 11 11 ASP HB3 H 2.50 0.02 2 114 11 11 ASP C C 175.86 0.15 1 115 11 11 ASP CA C 54.01 0.15 1 116 11 11 ASP CB C 41.71 0.15 1 117 11 11 ASP N N 125.09 0.15 1 118 12 12 LEU H H 8.68 0.02 1 119 12 12 LEU HA H 4.68 0.02 1 120 12 12 LEU HB2 H 1.93 0.02 2 121 12 12 LEU HB3 H 1.61 0.02 2 122 12 12 LEU HD1 H 0.78 0.02 2 123 12 12 LEU HD2 H 0.51 0.02 4 124 12 12 LEU HG H 1.46 0.02 1 125 12 12 LEU C C 179.05 0.15 1 126 12 12 LEU CA C 54.55 0.15 1 127 12 12 LEU CB C 40.66 0.15 1 128 12 12 LEU CD1 C 26.20 0.15 2 129 12 12 LEU CD2 C 22.79 0.15 2 130 12 12 LEU CG C 27.60 0.15 1 131 12 12 LEU N N 123.47 0.15 1 132 13 13 GLN H H 8.37 0.02 1 133 13 13 GLN HA H 3.85 0.02 1 134 13 13 GLN HB2 H 1.97 0.02 2 135 13 13 GLN HB3 H 1.82 0.02 2 136 13 13 GLN HE21 H 7.31 0.02 2 137 13 13 GLN HE22 H 6.68 0.02 2 138 13 13 GLN HG2 H 2.31 0.02 2 139 13 13 GLN HG3 H 2.23 0.02 2 140 13 13 GLN C C 176.01 0.15 1 141 13 13 GLN CA C 58.88 0.15 1 142 13 13 GLN CB C 28.45 0.15 1 143 13 13 GLN CG C 33.25 0.15 1 144 13 13 GLN N N 121.16 0.15 1 145 13 13 GLN NE2 N 110.80 0.15 1 146 14 14 ASP H H 7.93 0.02 1 147 14 14 ASP HA H 4.41 0.02 1 148 14 14 ASP HB2 H 3.02 0.02 2 149 14 14 ASP HB3 H 2.55 0.02 2 150 14 14 ASP C C 177.11 0.15 1 151 14 14 ASP CA C 53.58 0.15 1 152 14 14 ASP CB C 39.87 0.15 1 153 14 14 ASP N N 115.61 0.15 1 154 15 15 GLY H H 7.79 0.02 1 155 15 15 GLY HA2 H 4.24 0.02 2 156 15 15 GLY HA3 H 3.67 0.02 2 157 15 15 GLY C C 174.56 0.15 1 158 15 15 GLY CA C 45.05 0.15 1 159 15 15 GLY N N 107.98 0.15 1 160 16 16 SER H H 8.03 0.02 1 161 16 16 SER HA H 4.41 0.02 1 162 16 16 SER HB2 H 3.94 0.02 2 163 16 16 SER HB3 H 3.82 0.02 2 164 16 16 SER C C 172.37 0.15 1 165 16 16 SER CA C 59.07 0.15 1 166 16 16 SER CB C 64.05 0.15 1 167 16 16 SER N N 116.77 0.15 1 168 17 17 LYS H H 8.84 0.02 1 169 17 17 LYS HA H 5.13 0.02 1 170 17 17 LYS HB2 H 1.24 0.02 2 171 17 17 LYS HB3 H 1.07 0.02 2 172 17 17 LYS HD2 H 1.53 0.02 2 173 17 17 LYS HD3 H 1.53 0.02 2 174 17 17 LYS HE2 H 2.90 0.02 2 175 17 17 LYS HE3 H 2.90 0.02 2 176 17 17 LYS HG2 H 1.36 0.02 2 177 17 17 LYS HG3 H 1.24 0.02 2 178 17 17 LYS C C 174.88 0.15 1 179 17 17 LYS CA C 55.25 0.15 1 180 17 17 LYS CB C 37.64 0.15 1 181 17 17 LYS CD C 29.82 0.15 1 182 17 17 LYS CE C 42.45 0.15 1 183 17 17 LYS CG C 25.34 0.15 1 184 17 17 LYS N N 118.85 0.15 1 185 18 18 VAL H H 8.54 0.02 1 186 18 18 VAL HA H 4.44 0.02 1 187 18 18 VAL HB H 1.88 0.02 1 188 18 18 VAL HG1 H 0.85 0.02 4 189 18 18 VAL HG2 H 0.79 0.02 4 190 18 18 VAL C C 174.22 0.15 1 191 18 18 VAL CA C 60.98 0.15 1 192 18 18 VAL CB C 34.54 0.15 1 193 18 18 VAL CG1 C 21.57 0.15 2 194 18 18 VAL CG2 C 20.75 0.15 2 195 18 18 VAL N N 120.70 0.15 1 196 19 19 HIS H H 9.08 0.02 1 197 19 19 HIS HA H 5.27 0.02 1 198 19 19 HIS HB2 H 2.38 0.02 2 199 19 19 HIS HB3 H 2.22 0.02 2 200 19 19 HIS HD2 H 6.70 0.02 3 201 19 19 HIS HE1 H 7.62 0.02 3 202 19 19 HIS C C 173.72 0.15 1 203 19 19 HIS CA C 54.21 0.15 1 204 19 19 HIS CB C 33.47 0.15 1 205 19 19 HIS N N 125.09 0.15 1 206 20 20 VAL H H 8.82 0.02 1 207 20 20 VAL HA H 4.33 0.02 1 208 20 20 VAL HB H 1.87 0.02 1 209 20 20 VAL HG1 H 0.96 0.02 2 210 20 20 VAL HG2 H 0.92 0.02 2 211 20 20 VAL C C 175.83 0.15 1 212 20 20 VAL CA C 61.65 0.15 1 213 20 20 VAL CB C 32.93 0.15 1 214 20 20 VAL CG1 C 21.07 0.15 1 215 20 20 VAL CG2 C 20.78 0.15 1 216 20 20 VAL N N 121.39 0.15 1 217 21 21 PHE H H 9.08 0.02 1 218 21 21 PHE HA H 5.35 0.02 1 219 21 21 PHE HB2 H 3.33 0.02 2 220 21 21 PHE HB3 H 3.10 0.02 2 221 21 21 PHE HD1 H 6.96 0.02 3 222 21 21 PHE HD2 H 6.96 0.02 3 223 21 21 PHE HE1 H 7.05 0.02 3 224 21 21 PHE HE2 H 7.05 0.02 3 225 21 21 PHE C C 178.35 0.15 1 226 21 21 PHE CA C 57.57 0.15 1 227 21 21 PHE CB C 40.88 0.15 1 228 21 21 PHE N N 126.02 0.15 1 229 22 22 LYS H H 8.58 0.02 1 230 22 22 LYS HA H 3.88 0.02 1 231 22 22 LYS HB2 H 1.84 0.02 2 232 22 22 LYS HB3 H 1.84 0.02 2 233 22 22 LYS HD2 H 1.68 0.02 2 234 22 22 LYS HD3 H 1.68 0.02 2 235 22 22 LYS HE2 H 2.90 0.02 2 236 22 22 LYS HE3 H 2.90 0.02 2 237 22 22 LYS HG2 H 1.37 0.02 2 238 22 22 LYS HG3 H 1.37 0.02 2 239 22 22 LYS C C 176.19 0.15 1 240 22 22 LYS CA C 59.45 0.15 1 241 22 22 LYS CB C 32.94 0.15 1 242 22 22 LYS CD C 29.70 0.15 1 243 22 22 LYS CE C 42.17 0.15 1 244 22 22 LYS CG C 25.88 0.15 1 245 22 22 LYS N N 120.70 0.15 1 246 23 23 ASP H H 8.04 0.02 1 247 23 23 ASP HA H 4.49 0.02 1 248 23 23 ASP HB2 H 3.01 0.02 2 249 23 23 ASP HB3 H 2.56 0.02 2 250 23 23 ASP C C 177.11 0.15 1 251 23 23 ASP CA C 53.24 0.15 1 252 23 23 ASP CB C 39.92 0.15 1 253 23 23 ASP N N 115.61 0.15 1 254 24 24 GLY H H 8.15 0.02 1 255 24 24 GLY HA2 H 4.26 0.02 2 256 24 24 GLY HA3 H 3.59 0.02 2 257 24 24 GLY C C 174.57 0.15 1 258 24 24 GLY CA C 45.24 0.15 1 259 24 24 GLY N N 108.44 0.15 1 260 25 25 LYS H H 7.65 0.02 1 261 25 25 LYS HA H 4.41 0.02 1 262 25 25 LYS HB2 H 1.97 0.02 2 263 25 25 LYS HB3 H 1.87 0.02 2 264 25 25 LYS HD2 H 1.60 0.02 2 265 25 25 LYS HD3 H 1.60 0.02 2 266 25 25 LYS HE2 H 2.87 0.02 2 267 25 25 LYS HE3 H 2.87 0.02 2 268 25 25 LYS HG2 H 1.41 0.02 2 269 25 25 LYS HG3 H 1.30 0.02 2 270 25 25 LYS C C 174.40 0.15 1 271 25 25 LYS CA C 56.49 0.15 1 272 25 25 LYS CB C 33.08 0.15 1 273 25 25 LYS CD C 28.90 0.15 1 274 25 25 LYS CE C 42.24 0.15 1 275 25 25 LYS CG C 25.93 0.15 1 276 25 25 LYS N N 119.54 0.15 1 277 26 26 MET H H 8.37 0.02 1 278 26 26 MET HA H 5.53 0.02 1 279 26 26 MET HB2 H 1.95 0.02 2 280 26 26 MET HB3 H 1.91 0.02 2 281 26 26 MET HE H 1.80 0.02 1 282 26 26 MET HG2 H 2.47 0.02 2 283 26 26 MET HG3 H 2.42 0.02 2 284 26 26 MET C C 176.06 0.15 1 285 26 26 MET CA C 54.31 0.15 1 286 26 26 MET CB C 36.61 0.15 1 287 26 26 MET CE C 17.62 0.15 1 288 26 26 MET CG C 32.14 0.15 1 289 26 26 MET N N 116.53 0.15 1 290 27 27 GLY H H 8.91 0.02 1 291 27 27 GLY HA2 H 4.55 0.02 2 292 27 27 GLY HA3 H 4.01 0.02 2 293 27 27 GLY C C 170.52 0.15 1 294 27 27 GLY CA C 45.06 0.15 1 295 27 27 GLY N N 108.67 0.15 1 296 28 28 MET H H 8.76 0.02 1 297 28 28 MET HA H 5.56 0.02 1 298 28 28 MET HB2 H 1.94 0.02 2 299 28 28 MET HB3 H 1.75 0.02 2 300 28 28 MET HE H 1.92 0.02 1 301 28 28 MET HG2 H 2.37 0.02 2 302 28 28 MET HG3 H 2.34 0.02 2 303 28 28 MET C C 174.82 0.15 1 304 28 28 MET CA C 54.23 0.15 1 305 28 28 MET CB C 36.80 0.15 1 306 28 28 MET CE C 18.35 0.15 1 307 28 28 MET CG C 33.12 0.15 1 308 28 28 MET N N 121.39 0.15 1 309 29 29 GLU H H 8.90 0.02 1 310 29 29 GLU HA H 5.21 0.02 1 311 29 29 GLU HB2 H 1.85 0.02 2 312 29 29 GLU HB3 H 1.80 0.02 2 313 29 29 GLU HG2 H 2.16 0.02 2 314 29 29 GLU HG3 H 2.16 0.02 2 315 29 29 GLU C C 175.41 0.15 1 316 29 29 GLU CA C 53.80 0.15 1 317 29 29 GLU CB C 34.13 0.15 1 318 29 29 GLU CG C 36.21 0.15 1 319 29 29 GLU N N 123.94 0.15 1 320 30 30 ASN H H 8.71 0.02 1 321 30 30 ASN HA H 4.81 0.02 1 322 30 30 ASN HB2 H 3.49 0.02 2 323 30 30 ASN HB3 H 3.19 0.02 2 324 30 30 ASN HD21 H 7.91 0.02 2 325 30 30 ASN HD22 H 7.36 0.02 2 326 30 30 ASN C C 177.42 0.15 1 327 30 30 ASN CA C 51.29 0.15 1 328 30 30 ASN CB C 38.80 0.15 1 329 30 30 ASN N N 119.31 0.15 1 330 30 30 ASN ND2 N 112.60 0.15 1 331 31 31 LYS H H 8.36 0.02 1 332 31 31 LYS HA H 3.89 0.02 1 333 31 31 LYS HB2 H 1.65 0.02 2 334 31 31 LYS HB3 H 1.24 0.02 2 335 31 31 LYS HD2 H 1.36 0.02 2 336 31 31 LYS HD3 H 1.37 0.02 2 337 31 31 LYS HE2 H 2.67 0.02 2 338 31 31 LYS HE3 H 2.67 0.02 2 339 31 31 LYS HG2 H 0.75 0.02 2 340 31 31 LYS HG3 H 0.05 0.02 2 341 31 31 LYS C C 175.81 0.15 1 342 31 31 LYS CA C 58.34 0.15 1 343 31 31 LYS CB C 31.66 0.15 1 344 31 31 LYS CD C 29.39 0.15 1 345 31 31 LYS CE C 41.96 0.15 1 346 31 31 LYS CG C 22.73 0.15 1 347 31 31 LYS N N 117.00 0.15 1 348 32 32 PHE H H 7.36 0.02 1 349 32 32 PHE HA H 4.73 0.02 1 350 32 32 PHE HB2 H 3.51 0.02 2 351 32 32 PHE HB3 H 2.78 0.02 2 352 32 32 PHE HD1 H 7.16 0.02 3 353 32 32 PHE HD2 H 7.16 0.02 3 354 32 32 PHE HE1 H 7.30 0.02 3 355 32 32 PHE HE2 H 7.30 0.02 3 356 32 32 PHE HZ H 7.24 0.02 1 357 32 32 PHE C C 176.12 0.15 1 358 32 32 PHE CA C 56.73 0.15 1 359 32 32 PHE CB C 39.05 0.15 1 360 32 32 PHE N N 117.69 0.15 1 361 33 33 GLY H H 8.16 0.02 1 362 33 33 GLY HA2 H 4.18 0.02 2 363 33 33 GLY HA3 H 3.92 0.02 2 364 33 33 GLY C C 173.99 0.15 1 365 33 33 GLY CA C 45.49 0.15 1 366 33 33 GLY N N 108.21 0.15 1 367 34 34 LYS H H 7.73 0.02 1 368 34 34 LYS HA H 4.48 0.02 1 369 34 34 LYS HB2 H 1.80 0.02 2 370 34 34 LYS HB3 H 1.71 0.02 2 371 34 34 LYS HD2 H 1.62 0.02 2 372 34 34 LYS HD3 H 1.62 0.02 2 373 34 34 LYS HE2 H 2.95 0.02 2 374 34 34 LYS HE3 H 2.95 0.02 2 375 34 34 LYS HG2 H 1.49 0.02 2 376 34 34 LYS HG3 H 1.38 0.02 2 377 34 34 LYS C C 176.42 0.15 1 378 34 34 LYS CA C 54.44 0.15 1 379 34 34 LYS CB C 32.91 0.15 1 380 34 34 LYS CD C 28.57 0.15 1 381 34 34 LYS CE C 42.33 0.15 1 382 34 34 LYS CG C 24.67 0.15 1 383 34 34 LYS N N 120.47 0.15 1 384 35 35 SER H H 8.61 0.02 1 385 35 35 SER HA H 4.78 0.02 1 386 35 35 SER HB2 H 3.89 0.02 2 387 35 35 SER HB3 H 3.89 0.02 2 388 35 35 SER C C 173.85 0.15 1 389 35 35 SER CA C 59.41 0.15 1 390 35 35 SER CB C 63.95 0.15 1 391 35 35 SER N N 119.54 0.15 1 392 36 36 MET H H 8.34 0.02 1 393 36 36 MET HA H 4.71 0.02 1 394 36 36 MET HB2 H 1.83 0.02 2 395 36 36 MET HB3 H 2.02 0.02 2 396 36 36 MET HE H 2.05 0.02 1 397 36 36 MET HG2 H 2.29 0.02 2 398 36 36 MET HG3 H 2.29 0.02 2 399 36 36 MET C C 174.27 0.15 1 400 36 36 MET CA C 54.12 0.15 1 401 36 36 MET CB C 36.66 0.15 1 402 36 36 MET CE C 16.90 0.15 1 403 36 36 MET CG C 30.72 0.15 1 404 36 36 MET N N 121.16 0.15 1 405 37 37 ASN H H 8.55 0.02 1 406 37 37 ASN HA H 4.66 0.02 1 407 37 37 ASN HB2 H 2.63 0.02 2 408 37 37 ASN HB3 H 2.56 0.02 2 409 37 37 ASN HD21 H 7.56 0.02 2 410 37 37 ASN HD22 H 6.94 0.02 2 411 37 37 ASN C C 174.64 0.15 1 412 37 37 ASN CA C 52.92 0.15 1 413 37 37 ASN CB C 38.67 0.15 1 414 37 37 ASN N N 119.31 0.15 1 415 37 37 ASN ND2 N 113.19 0.15 1 416 38 38 MET H H 8.72 0.02 1 417 38 38 MET HA H 4.63 0.02 1 418 38 38 MET HB2 H 1.92 0.02 2 419 38 38 MET HB3 H 1.70 0.02 2 420 38 38 MET HE H 1.87 0.02 1 421 38 38 MET HG2 H 2.50 0.02 2 422 38 38 MET HG3 H 2.40 0.02 2 423 38 38 MET CA C 53.47 0.15 1 424 38 38 MET CB C 33.35 0.15 1 425 38 38 MET CE C 17.56 0.15 1 426 38 38 MET CG C 32.26 0.15 1 427 38 38 MET N N 124.86 0.15 1 428 39 39 PRO HA H 4.41 0.02 1 429 39 39 PRO HB2 H 2.12 0.02 2 430 39 39 PRO HB3 H 1.68 0.02 2 431 39 39 PRO HD2 H 3.99 0.02 2 432 39 39 PRO HD3 H 3.64 0.02 2 433 39 39 PRO HG2 H 2.00 0.02 2 434 39 39 PRO HG3 H 1.93 0.02 2 435 39 39 PRO C C 175.88 0.15 1 436 39 39 PRO CA C 62.13 0.15 1 437 39 39 PRO CB C 32.05 0.15 1 438 39 39 PRO CD C 51.18 0.15 1 439 39 39 PRO CG C 27.36 0.15 1 440 40 40 GLU H H 8.52 0.02 1 441 40 40 GLU HA H 4.36 0.02 1 442 40 40 GLU HB2 H 1.97 0.02 2 443 40 40 GLU HB3 H 1.84 0.02 2 444 40 40 GLU HG2 H 2.48 0.02 2 445 40 40 GLU HG3 H 2.20 0.02 2 446 40 40 GLU C C 177.66 0.15 1 447 40 40 GLU CA C 55.86 0.15 1 448 40 40 GLU CB C 31.17 0.15 1 449 40 40 GLU CG C 37.01 0.15 1 450 40 40 GLU N N 124.86 0.15 1 451 41 41 GLY H H 9.28 0.02 1 452 41 41 GLY HA2 H 3.95 0.02 2 453 41 41 GLY HA3 H 3.16 0.02 2 454 41 41 GLY C C 172.08 0.15 1 455 41 41 GLY CA C 46.43 0.15 1 456 41 41 GLY N N 112.37 0.15 1 457 42 42 LYS H H 7.94 0.02 1 458 42 42 LYS HA H 4.44 0.02 1 459 42 42 LYS HB2 H 1.45 0.02 2 460 42 42 LYS HB3 H 1.48 0.02 2 461 42 42 LYS HD2 H 1.55 0.02 2 462 42 42 LYS HD3 H 1.55 0.02 2 463 42 42 LYS HE2 H 2.91 0.02 2 464 42 42 LYS HE3 H 2.91 0.02 2 465 42 42 LYS HG2 H 1.27 0.02 2 466 42 42 LYS HG3 H 1.14 0.02 2 467 42 42 LYS C C 174.93 0.15 1 468 42 42 LYS CA C 54.12 0.15 1 469 42 42 LYS CB C 35.51 0.15 1 470 42 42 LYS CD C 29.23 0.15 1 471 42 42 LYS CE C 42.24 0.15 1 472 42 42 LYS CG C 24.72 0.15 1 473 42 42 LYS N N 120.24 0.15 1 474 43 43 VAL H H 8.62 0.02 1 475 43 43 VAL HA H 3.90 0.02 1 476 43 43 VAL HB H 1.83 0.02 1 477 43 43 VAL HG1 H 0.71 0.02 4 478 43 43 VAL HG2 H 0.93 0.02 4 479 43 43 VAL C C 176.06 0.15 1 480 43 43 VAL CA C 63.70 0.15 1 481 43 43 VAL CB C 31.72 0.15 1 482 43 43 VAL CG1 C 22.84 0.15 2 483 43 43 VAL CG2 C 22.67 0.15 2 484 43 43 VAL N N 127.41 0.15 1 485 44 44 MET H H 9.30 0.02 1 486 44 44 MET HA H 4.67 0.02 1 487 44 44 MET HB2 H 1.83 0.02 2 488 44 44 MET HB3 H 1.64 0.02 2 489 44 44 MET HE H 1.88 0.02 1 490 44 44 MET HG2 H 2.37 0.02 2 491 44 44 MET HG3 H 2.37 0.02 2 492 44 44 MET C C 174.41 0.15 1 493 44 44 MET CA C 54.24 0.15 1 494 44 44 MET CB C 36.06 0.15 1 495 44 44 MET CE C 18.41 0.15 1 496 44 44 MET CG C 32.03 0.15 1 497 44 44 MET N N 127.87 0.15 1 498 45 45 GLU H H 8.68 0.02 1 499 45 45 GLU HA H 4.86 0.02 1 500 45 45 GLU HB2 H 2.01 0.02 2 501 45 45 GLU HB3 H 1.87 0.02 2 502 45 45 GLU HG2 H 2.30 0.02 2 503 45 45 GLU HG3 H 2.18 0.02 2 504 45 45 GLU C C 177.24 0.15 1 505 45 45 GLU CA C 55.97 0.15 1 506 45 45 GLU CB C 31.17 0.15 1 507 45 45 GLU CG C 36.69 0.15 1 508 45 45 GLU N N 122.09 0.15 1 509 46 46 THR H H 8.96 0.02 1 510 46 46 THR HA H 4.90 0.02 1 511 46 46 THR HB H 4.79 0.02 1 512 46 46 THR HG2 H 1.08 0.02 1 513 46 46 THR C C 176.59 0.15 1 514 46 46 THR CA C 61.08 0.15 1 515 46 46 THR CB C 70.57 0.15 1 516 46 46 THR CG2 C 21.98 0.15 1 517 46 46 THR N N 115.61 0.15 1 518 47 47 ARG H H 8.92 0.02 1 519 47 47 ARG HA H 4.05 0.02 1 520 47 47 ARG HB2 H 1.62 0.02 2 521 47 47 ARG HB3 H 1.77 0.02 2 522 47 47 ARG HD2 H 3.13 0.02 2 523 47 47 ARG HD3 H 3.13 0.02 2 524 47 47 ARG HG2 H 1.54 0.02 2 525 47 47 ARG HG3 H 1.54 0.02 2 526 47 47 ARG C C 176.52 0.15 1 527 47 47 ARG CA C 58.62 0.15 1 528 47 47 ARG CB C 30.09 0.15 1 529 47 47 ARG CD C 43.26 0.15 1 530 47 47 ARG CG C 27.21 0.15 1 531 47 47 ARG N N 121.39 0.15 1 532 48 48 ASP H H 8.24 0.02 1 533 48 48 ASP HA H 4.60 0.02 1 534 48 48 ASP HB2 H 2.95 0.02 2 535 48 48 ASP HB3 H 2.57 0.02 2 536 48 48 ASP C C 176.47 0.15 1 537 48 48 ASP CA C 53.15 0.15 1 538 48 48 ASP CB C 39.90 0.15 1 539 48 48 ASP N N 114.22 0.15 1 540 49 49 GLY H H 7.61 0.02 1 541 49 49 GLY HA2 H 4.16 0.02 2 542 49 49 GLY HA3 H 3.82 0.02 2 543 49 49 GLY C C 174.76 0.15 1 544 49 49 GLY CA C 46.22 0.15 1 545 49 49 GLY N N 106.59 0.15 1 546 50 50 THR H H 7.69 0.02 1 547 50 50 THR HA H 4.68 0.02 1 548 50 50 THR HB H 4.07 0.02 1 549 50 50 THR HG1 H 5.86 0.02 1 550 50 50 THR HG2 H 1.16 0.02 1 551 50 50 THR C C 173.47 0.15 1 552 50 50 THR CA C 59.99 0.15 1 553 50 50 THR CB C 69.68 0.15 1 554 50 50 THR CG2 C 20.73 0.15 1 555 50 50 THR N N 116.30 0.15 1 556 51 51 LYS H H 8.46 0.02 1 557 51 51 LYS HA H 5.43 0.02 1 558 51 51 LYS HB2 H 1.81 0.02 2 559 51 51 LYS HB3 H 1.66 0.02 2 560 51 51 LYS HE2 H 2.84 0.02 2 561 51 51 LYS HE3 H 2.84 0.02 2 562 51 51 LYS HG2 H 1.41 0.02 2 563 51 51 LYS HG3 H 1.28 0.02 2 564 51 51 LYS C C 174.93 0.15 1 565 51 51 LYS CA C 55.24 0.15 1 566 51 51 LYS CB C 37.68 0.15 1 567 51 51 LYS CD C 30.07 0.15 1 568 51 51 LYS CE C 42.00 0.15 1 569 51 51 LYS CG C 25.92 0.15 1 570 51 51 LYS N N 121.62 0.15 1 571 52 52 ILE H H 8.92 0.02 1 572 52 52 ILE HA H 5.69 0.02 1 573 52 52 ILE HB H 1.56 0.02 1 574 52 52 ILE HD1 H 0.15 0.02 1 575 52 52 ILE HG12 H 1.10 0.02 9 576 52 52 ILE HG13 H 0.66 0.02 9 577 52 52 ILE HG2 H 0.47 0.02 4 578 52 52 ILE C C 173.41 0.15 1 579 52 52 ILE CA C 58.80 0.15 1 580 52 52 ILE CB C 43.33 0.15 1 581 52 52 ILE CD1 C 13.22 0.15 1 582 52 52 ILE CG1 C 25.30 0.15 2 583 52 52 ILE CG2 C 17.16 0.15 2 584 52 52 ILE N N 114.45 0.15 1 585 53 53 ILE H H 8.60 0.02 1 586 53 53 ILE HA H 4.11 0.02 1 587 53 53 ILE HB H 0.80 0.02 1 588 53 53 ILE HD1 H -0.10 0.02 1 589 53 53 ILE HG12 H 0.90 0.02 9 590 53 53 ILE HG13 H 0.35 0.02 9 591 53 53 ILE HG2 H -0.12 0.02 4 592 53 53 ILE C C 171.39 0.15 1 593 53 53 ILE CA C 60.19 0.15 1 594 53 53 ILE CB C 42.09 0.15 1 595 53 53 ILE CD1 C 13.46 0.15 1 596 53 53 ILE CG1 C 27.82 0.15 2 597 53 53 ILE CG2 C 15.85 0.15 2 598 53 53 ILE N N 117.23 0.15 1 599 54 54 MET H H 8.99 0.02 1 600 54 54 MET HA H 5.36 0.02 1 601 54 54 MET HB2 H 2.08 0.02 2 602 54 54 MET HB3 H 1.62 0.02 2 603 54 54 MET HE H 1.93 0.02 1 604 54 54 MET HG2 H 2.46 0.02 2 605 54 54 MET HG3 H 2.39 0.02 2 606 54 54 MET C C 175.07 0.15 1 607 54 54 MET CA C 54.12 0.15 1 608 54 54 MET CB C 35.52 0.15 1 609 54 54 MET CE C 18.57 0.15 1 610 54 54 MET CG C 33.02 0.15 1 611 54 54 MET N N 127.87 0.15 1 612 55 55 LYS H H 8.72 0.02 1 613 55 55 LYS HA H 4.50 0.02 1 614 55 55 LYS HB2 H 1.55 0.02 2 615 55 55 LYS HB3 H 1.20 0.02 2 616 55 55 LYS HD2 H 1.67 0.02 2 617 55 55 LYS HD3 H 1.28 0.02 2 618 55 55 LYS HE2 H 2.87 0.02 2 619 55 55 LYS HE3 H 2.87 0.02 2 620 55 55 LYS HG2 H 1.09 0.02 2 621 55 55 LYS HG3 H 1.09 0.02 2 622 55 55 LYS C C 177.36 0.15 1 623 55 55 LYS CA C 56.03 0.15 1 624 55 55 LYS CB C 34.95 0.15 1 625 55 55 LYS CD C 28.50 0.15 1 626 55 55 LYS CE C 42.14 0.15 1 627 55 55 LYS CG C 24.80 0.15 1 628 55 55 LYS N N 125.56 0.15 1 629 56 56 GLY H H 9.87 0.02 1 630 56 56 GLY HA2 H 3.77 0.02 2 631 56 56 GLY HA3 H 3.85 0.02 2 632 56 56 GLY C C 174.23 0.15 1 633 56 56 GLY CA C 47.77 0.15 1 634 56 56 GLY N N 120.93 0.15 1 635 57 57 ASN H H 8.13 0.02 1 636 57 57 ASN HA H 4.37 0.02 1 637 57 57 ASN HB2 H 2.86 0.02 2 638 57 57 ASN HB3 H 3.09 0.02 2 639 57 57 ASN HD21 H 7.51 0.02 2 640 57 57 ASN HD22 H 6.79 0.02 2 641 57 57 ASN C C 173.06 0.15 1 642 57 57 ASN CA C 54.01 0.15 1 643 57 57 ASN CB C 37.90 0.15 1 644 57 57 ASN N N 113.96 0.15 1 645 57 57 ASN ND2 N 112.69 0.15 1 646 58 58 GLU H H 7.42 0.02 1 647 58 58 GLU HA H 4.45 0.02 1 648 58 58 GLU HB2 H 1.85 0.02 2 649 58 58 GLU HB3 H 1.85 0.02 2 650 58 58 GLU HG2 H 2.19 0.02 2 651 58 58 GLU HG3 H 1.96 0.02 2 652 58 58 GLU C C 173.98 0.15 1 653 58 58 GLU CA C 55.14 0.15 1 654 58 58 GLU CG C 37.28 0.15 1 655 58 58 GLU N N 115.69 0.15 1 656 59 59 ILE H H 7.87 0.02 1 657 59 59 ILE HA H 4.54 0.02 1 658 59 59 ILE HB H 1.66 0.02 1 659 59 59 ILE HD1 H 0.44 0.02 1 660 59 59 ILE HG12 H 1.23 0.02 1 661 59 59 ILE HG13 H 0.89 0.02 1 662 59 59 ILE HG2 H 0.51 0.02 2 663 59 59 ILE C C 173.54 0.15 1 664 59 59 ILE CA C 59.07 0.15 1 665 59 59 ILE CB C 38.67 0.15 1 666 59 59 ILE CD1 C 11.93 0.15 1 667 59 59 ILE CG1 C 27.75 0.15 2 668 59 59 ILE CG2 C 17.61 0.15 2 669 59 59 ILE N N 119.94 0.15 1 670 60 60 PHE H H 9.10 0.02 1 671 60 60 PHE HA H 4.72 0.02 1 672 60 60 PHE HB2 H 2.74 0.02 2 673 60 60 PHE HB3 H 2.40 0.02 2 674 60 60 PHE HD1 H 6.92 0.02 3 675 60 60 PHE HD2 H 6.92 0.02 3 676 60 60 PHE HE1 H 6.97 0.02 3 677 60 60 PHE HE2 H 6.97 0.02 3 678 60 60 PHE HZ H 7.09 0.02 1 679 60 60 PHE C C 174.05 0.15 1 680 60 60 PHE CA C 55.38 0.15 1 681 60 60 PHE CB C 41.58 0.15 1 682 60 60 PHE N N 126.02 0.15 1 683 61 61 ARG H H 9.42 0.02 1 684 61 61 ARG HA H 5.56 0.02 1 685 61 61 ARG HB2 H 1.83 0.02 2 686 61 61 ARG HB3 H 1.83 0.02 2 687 61 61 ARG HD2 H 3.29 0.02 2 688 61 61 ARG HD3 H 3.25 0.02 2 689 61 61 ARG HG2 H 1.76 0.02 2 690 61 61 ARG HG3 H 1.61 0.02 2 691 61 61 ARG C C 175.72 0.15 1 692 61 61 ARG CA C 53.94 0.15 1 693 61 61 ARG CB C 34.43 0.15 1 694 61 61 ARG CD C 43.81 0.15 1 695 61 61 ARG CG C 26.92 0.15 1 696 61 61 ARG N N 121.39 0.15 1 697 62 62 LEU H H 8.35 0.02 1 698 62 62 LEU HA H 3.46 0.02 1 699 62 62 LEU HB2 H 1.67 0.02 2 700 62 62 LEU HB3 H 1.08 0.02 2 701 62 62 LEU HD1 H 0.50 0.02 4 702 62 62 LEU HD2 H 0.30 0.02 4 703 62 62 LEU HG H 1.22 0.02 1 704 62 62 LEU C C 176.22 0.15 1 705 62 62 LEU CA C 56.32 0.15 1 706 62 62 LEU CB C 43.06 0.15 1 707 62 62 LEU CD1 C 25.74 0.15 1 708 62 62 LEU CD2 C 24.00 0.15 2 709 62 62 LEU CG C 26.44 0.15 1 710 62 62 LEU N N 128.33 0.15 1 711 63 63 ASP H H 8.63 0.02 1 712 63 63 ASP HA H 4.58 0.02 1 713 63 63 ASP HB2 H 2.71 0.02 2 714 63 63 ASP HB3 H 2.21 0.02 2 715 63 63 ASP C C 176.48 0.15 1 716 63 63 ASP CA C 54.55 0.15 1 717 63 63 ASP CB C 41.77 0.15 1 718 63 63 ASP N N 126.71 0.15 1 719 64 64 GLU H H 8.64 0.02 1 720 64 64 GLU HA H 4.10 0.02 1 721 64 64 GLU HB2 H 2.04 0.02 2 722 64 64 GLU HB3 H 1.90 0.02 2 723 64 64 GLU HG2 H 2.24 0.02 2 724 64 64 GLU HG3 H 2.24 0.02 2 725 64 64 GLU C C 176.82 0.15 1 726 64 64 GLU CA C 57.40 0.15 1 727 64 64 GLU CB C 30.08 0.15 1 728 64 64 GLU CG C 36.23 0.15 1 729 64 64 GLU N N 126.02 0.15 1 730 65 65 ALA H H 8.51 0.02 1 731 65 65 ALA HA H 4.12 0.02 1 732 65 65 ALA HB H 1.30 0.02 1 733 65 65 ALA C C 178.10 0.15 1 734 65 65 ALA CA C 53.49 0.15 1 735 65 65 ALA CB C 18.96 0.15 1 736 65 65 ALA N N 123.71 0.15 1 737 66 66 LEU H H 7.83 0.02 1 738 66 66 LEU HA H 4.24 0.02 1 739 66 66 LEU HB2 H 1.63 0.02 2 740 66 66 LEU HB3 H 1.63 0.02 2 741 66 66 LEU HD1 H 0.95 0.02 4 742 66 66 LEU HD2 H 0.81 0.02 4 743 66 66 LEU HG H 1.53 0.02 1 744 66 66 LEU C C 177.13 0.15 1 745 66 66 LEU CA C 54.89 0.15 1 746 66 66 LEU CB C 41.99 0.15 1 747 66 66 LEU CD1 C 25.64 0.15 2 748 66 66 LEU CD2 C 23.62 0.15 2 749 66 66 LEU CG C 27.30 0.15 1 750 66 66 LEU N N 117.46 0.15 1 751 67 67 ARG H H 7.83 0.02 1 752 67 67 ARG HA H 4.24 0.02 1 753 67 67 ARG HB2 H 1.81 0.02 2 754 67 67 ARG HB3 H 1.71 0.02 2 755 67 67 ARG HD2 H 3.12 0.02 2 756 67 67 ARG HD3 H 3.12 0.02 2 757 67 67 ARG HG2 H 1.61 0.02 2 758 67 67 ARG HG3 H 1.53 0.02 2 759 67 67 ARG C C 176.23 0.15 1 760 67 67 ARG CA C 56.25 0.15 1 761 67 67 ARG CB C 30.74 0.15 1 762 67 67 ARG CD C 43.46 0.15 1 763 67 67 ARG CG C 27.04 0.15 1 764 67 67 ARG N N 120.93 0.15 1 765 68 68 LYS H H 8.28 0.02 1 766 68 68 LYS HA H 4.25 0.02 1 767 68 68 LYS HB2 H 1.77 0.02 2 768 68 68 LYS HB3 H 1.71 0.02 2 769 68 68 LYS HD2 H 1.62 0.02 2 770 68 68 LYS HD3 H 1.62 0.02 2 771 68 68 LYS HE2 H 2.94 0.02 2 772 68 68 LYS HE3 H 2.94 0.02 2 773 68 68 LYS HG2 H 1.42 0.02 2 774 68 68 LYS HG3 H 1.37 0.02 2 775 68 68 LYS C C 177.14 0.15 1 776 68 68 LYS CA C 56.50 0.15 1 777 68 68 LYS CB C 33.01 0.15 1 778 68 68 LYS CD C 29.06 0.15 1 779 68 68 LYS CE C 42.14 0.15 1 780 68 68 LYS CG C 24.74 0.15 1 781 68 68 LYS N N 122.78 0.15 1 782 69 69 GLY H H 8.41 0.02 1 783 69 69 GLY HA2 H 3.87 0.02 2 784 69 69 GLY HA3 H 3.87 0.02 2 785 69 69 GLY C C 173.89 0.15 1 786 69 69 GLY CA C 45.20 0.15 1 787 69 69 GLY N N 110.06 0.15 1 788 70 70 HIS H H 8.29 0.02 1 789 70 70 HIS HA H 4.67 0.02 1 790 70 70 HIS HB2 H 3.22 0.02 2 791 70 70 HIS HB3 H 3.12 0.02 2 792 70 70 HIS HD2 H 7.15 0.02 3 793 70 70 HIS HE1 H 7.09 0.02 3 794 70 70 HIS C C 174.67 0.15 1 795 70 70 HIS CA C 55.70 0.15 1 796 70 70 HIS CB C 29.51 0.15 1 797 70 70 HIS N N 118.39 0.15 1 798 71 71 SER H H 8.39 0.02 1 799 71 71 SER HA H 4.42 0.02 1 800 71 71 SER HB2 H 3.80 0.02 2 801 71 71 SER HB3 H 3.80 0.02 2 802 71 71 SER C C 174.49 0.15 1 803 71 71 SER CA C 58.36 0.15 1 804 71 71 SER CB C 63.87 0.15 1 805 71 71 SER N N 117.69 0.15 1 806 72 72 GLU H H 8.59 0.02 1 807 72 72 GLU HA H 4.28 0.02 1 808 72 72 GLU HB2 H 2.05 0.02 2 809 72 72 GLU HB3 H 1.90 0.02 2 810 72 72 GLU HG2 H 2.23 0.02 2 811 72 72 GLU HG3 H 2.23 0.02 2 812 72 72 GLU C C 176.84 0.15 1 813 72 72 GLU CA C 56.87 0.15 1 814 72 72 GLU CB C 30.04 0.15 1 815 72 72 GLU CG C 36.16 0.15 1 816 72 72 GLU N N 123.01 0.15 1 817 73 73 GLY H H 8.38 0.02 1 818 73 73 GLY HA2 H 3.92 0.02 2 819 73 73 GLY HA3 H 3.92 0.02 2 820 73 73 GLY C C 173.70 0.15 1 821 73 73 GLY CA C 45.32 0.15 1 822 73 73 GLY N N 110.29 0.15 1 823 74 74 GLY H H 7.88 0.02 1 824 74 74 GLY HA2 H 3.70 0.02 2 825 74 74 GLY HA3 H 3.70 0.02 2 826 74 74 GLY CA C 45.87 0.15 1 827 74 74 GLY N N 115.15 0.15 1 stop_ save_ save_RDC_list_1 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_4 $sample_4 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 _Software_label _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value DNH 2 ASP H 2 ASP N -4.38 $NMRPipe ? ? . . DNH 4 SER H 4 SER N 7.66 $NMRDraw ? ? . . DNH 6 VAL H 6 VAL N 3.51 $Module ? ? . . DNH 7 VAL H 7 VAL N -6.63 $Module ? ? . . DNH 8 LYS H 8 LYS N -3.80 $Module ? ? . . DNH 9 THR H 9 THR N -7.02 $Module ? ? . . DNH 10 TYR H 10 TYR N -2.87 $Module ? ? . . DNH 11 ASP H 11 ASP N -0.54 $Module ? ? . . DNH 12 LEU H 12 LEU N 12.37 $Module ? ? . . DNH 13 GLN H 13 GLN N 7.37 $Module ? ? . . DNH 14 ASP H 14 ASP N -4.73 $Module ? ? . . DNH 15 GLY H 15 GLY N 6.21 $Module ? ? . . DNH 17 LYS H 17 LYS N 2.15 $Module ? ? . . DNH 19 HIS H 19 HIS N -6.88 $Module ? ? . . DNH 20 VAL H 20 VAL N -8.07 $Module ? ? . . DNH 21 PHE H 21 PHE N -5.70 $Module ? ? . . DNH 22 LYS H 22 LYS N 9.10 $Module ? ? . . DNH 23 ASP H 23 ASP N 0.07 $Module ? ? . . DNH 24 GLY H 24 GLY N -5.99 $Module ? ? . . DNH 25 LYS H 25 LYS N 7.92 $Module ? ? . . DNH 26 MET H 26 MET N -7.58 $Module ? ? . . DNH 27 GLY H 27 GLY N -6.12 $Module ? ? . . DNH 28 MET H 28 MET N -3.85 $Module ? ? . . DNH 29 GLU H 29 GLU N 3.27 $Module ? ? . . DNH 30 ASN H 30 ASN N 8.07 $Module ? ? . . DNH 31 LYS H 31 LYS N 6.20 $Module ? ? . . DNH 32 PHE H 32 PHE N -2.92 $Module ? ? . . DNH 33 GLY H 33 GLY N 15.61 $Module ? ? . . DNH 34 LYS H 34 LYS N 2.65 $Module ? ? . . DNH 35 SER H 35 SER N 13.76 $Module ? ? . . DNH 36 MET H 36 MET N -5.65 $Module ? ? . . DNH 40 GLU H 40 GLU N -5.19 $Module ? ? . . DNH 41 GLY H 41 GLY N -7.42 $Module ? ? . . DNH 42 LYS H 42 LYS N 7.87 $Module ? ? . . DNH 43 VAL H 43 VAL N 1.16 $Module ? ? . . DNH 44 MET H 44 MET N -6.79 $Module ? ? . . DNH 45 GLU H 45 GLU N -3.99 $Module ? ? . . DNH 46 THR H 46 THR N 12.24 $Module ? ? . . DNH 47 ARG H 47 ARG N 7.89 $Module ? ? . . DNH 48 ASP H 48 ASP N -5.28 $Module ? ? . . DNH 49 GLY H 49 GLY N 3.76 $Module ? ? . . DNH 50 THR H 50 THR N 14.73 $Module ? ? . . DNH 51 LYS H 51 LYS N 1.82 $Module ? ? . . DNH 52 ILE H 52 ILE N -3.09 $Module ? ? . . DNH 53 ILE H 53 ILE N -8.29 $Module ? ? . . DNH 54 MET H 54 MET N -7.88 $Module ? ? . . DNH 56 GLY H 56 GLY N -8.30 $Module ? ? . . DNH 57 ASN H 57 ASN N -6.24 $Module ? ? . . DNH 58 GLU H 58 GLU N -0.46 $Module ? ? . . DNH 59 ILE H 59 ILE N -4.48 $Module ? ? . . DNH 60 PHE H 60 PHE N -7.07 $Module ? ? . . DNH 61 ARG H 61 ARG N -2.66 $Module ? ? . . DNH 62 LEU H 62 LEU N 3.68 $Module ? ? . . DNH 65 ALA H 65 ALA N -2.97 $Module ? ? . . DNH 66 LEU H 66 LEU N 4.53 $Module ? ? . . DNH 67 ARG H 67 ARG N -0.07 $Module ? ? . . DNH 68 LYS H 68 LYS N -1.32 $Module ? ? . . DNH 70 HIS H 70 HIS N -0.49 $Module ? ? . . DNH 71 SER H 71 SER N -0.90 $Module ? ? . . DNH 72 GLU H 72 GLU N -1.10 $Module ? ? . . DNH 74 GLY H 74 GLY N -0.01 $Module ? ? . . DCAC 1 VAL CA 1 VAL C 0.91 $Module ? ? . . DCAC 2 ASP CA 2 ASP C -16.04 $Module ? ? . . DCAC 3 MET CA 3 MET C 1.90 $Module ? ? . . DCAC 4 SER CA 4 SER C -0.69 $Module ? ? . . DCAC 5 ASN CA 5 ASN C -4.07 $Module ? ? . . DCAC 6 VAL CA 6 VAL C 0.23 $Module ? ? . . DCAC 7 VAL CA 7 VAL C -0.79 $Module ? ? . . DCAC 8 LYS CA 8 LYS C 2.35 $Module ? ? . . DCAC 9 THR CA 9 THR C -2.94 $Module ? ? . . DCAC 10 TYR CA 10 TYR C 1.35 $Module ? ? . . DCAC 11 ASP CA 11 ASP C -2.05 $Module ? ? . . DCAC 12 LEU CA 12 LEU C 2.72 $Module ? ? . . DCAC 13 GLN CA 13 GLN C -1.12 $Module ? ? . . DCAC 14 ASP CA 14 ASP C -4.97 $Module ? ? . . DCAC 15 GLY CA 15 GLY C 1.54 $Module ? ? . . DCAC 16 SER CA 16 SER C 2.62 $Module ? ? . . DCAC 17 LYS CA 17 LYS C 2.93 $Module ? ? . . DCAC 18 VAL CA 18 VAL C 1.61 $Module ? ? . . DCAC 19 HIS CA 19 HIS C 2.07 $Module ? ? . . DCAC 20 VAL CA 20 VAL C -1.88 $Module ? ? . . DCAC 21 PHE CA 21 PHE C 2.47 $Module ? ? . . DCAC 22 LYS CA 22 LYS C 2.39 $Module ? ? . . DCAC 23 ASP CA 23 ASP C -2.71 $Module ? ? . . DCAC 24 GLY CA 24 GLY C 2.60 $Module ? ? . . DCAC 25 LYS CA 25 LYS C 0.32 $Module ? ? . . DCAC 26 MET CA 26 MET C -0.13 $Module ? ? . . DCAC 27 GLY CA 27 GLY C 1.94 $Module ? ? . . DCAC 28 MET CA 28 MET C -2.99 $Module ? ? . . DCAC 29 GLU CA 29 GLU C 1.22 $Module ? ? . . DCAC 30 ASN CA 30 ASN C 1.55 $Module ? ? . . DCAC 31 LYS CA 31 LYS C -5.19 $Module ? ? . . DCAC 32 PHE CA 32 PHE C 0.74 $Module ? ? . . DCAC 33 GLY CA 33 GLY C 2.86 $Module ? ? . . DCAC 34 LYS CA 34 LYS C -1.59 $Module ? ? . . DCAC 35 SER CA 35 SER C 0.03 $Module ? ? . . DCAC 36 MET CA 36 MET C -0.24 $Module ? ? . . DCAC 37 ASN CA 37 ASN C -3.15 $Module ? ? . . DCAC 39 PRO CA 39 PRO C -1.60 $Module ? ? . . DCAC 40 GLU CA 40 GLU C -3.28 $Module ? ? . . DCAC 41 GLY CA 41 GLY C 2.37 $Module ? ? . . DCAC 42 LYS CA 42 LYS C 2.83 $Module ? ? . . DCAC 43 VAL CA 43 VAL C -1.33 $Module ? ? . . DCAC 44 MET CA 44 MET C 2.22 $Module ? ? . . DCAC 45 GLU CA 45 GLU C -3.31 $Module ? ? . . DCAC 46 THR CA 46 THR C 2.99 $Module ? ? . . DCAC 47 ARG CA 47 ARG C -0.33 $Module ? ? . . DCAC 48 ASP CA 48 ASP C -5.09 $Module ? ? . . DCAC 49 GLY CA 49 GLY C 0.67 $Module ? ? . . DCAC 50 THR CA 50 THR C 2.35 $Module ? ? . . DCAC 51 LYS CA 51 LYS C 2.43 $Module ? ? . . DCAC 52 ILE CA 52 ILE C 3.46 $Module ? ? . . DCAC 53 ILE CA 53 ILE C 1.00 $Module ? ? . . DCAC 54 MET CA 54 MET C 1.64 $Module ? ? . . DCAC 55 LYS CA 55 LYS C 0.95 $Module ? ? . . DCAC 56 GLY CA 56 GLY C -2.17 $Module ? ? . . DCAC 57 ASN CA 57 ASN C 1.95 $Module ? ? . . DCAC 58 GLU CA 58 GLU C 2.25 $Module ? ? . . DCAC 59 ILE CA 59 ILE C -3.18 $Module ? ? . . DCAC 60 PHE CA 60 PHE C 2.71 $Module ? ? . . DCAC 61 ARG CA 61 ARG C -6.23 $Module ? ? . . DCAC 62 LEU CA 62 LEU C -5.57 $Module ? ? . . DCAC 63 ASP CA 63 ASP C -1.30 $Module ? ? . . DCAC 64 GLU CA 64 GLU C -2.56 $Module ? ? . . DCAC 65 ALA CA 65 ALA C -0.30 $Module ? ? . . DCAC 66 LEU CA 66 LEU C 0.59 $Module ? ? . . DCAC 67 ARG CA 67 ARG C 0.31 $Module ? ? . . DCAC 68 LYS CA 68 LYS C -1.58 $Module ? ? . . DCAC 69 GLY CA 69 GLY C -0.14 $Module ? ? . . DCAC 70 HIS CA 70 HIS C -0.44 $Module ? ? . . DCAC 71 SER CA 71 SER C -0.28 $Module ? ? . . DCAC 72 GLU CA 72 GLU C -0.56 $Module ? ? . . DCAC 73 GLY CA 73 GLY C -0.67 $Module ? ? . . stop_ _Details 'includes HN-N and C'Ca couplings' _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Text_data_format . _Text_data . save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Software_label $NMRView stop_ loop_ _Sample_label $sample_2 $sample_5 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Nz _T1_value_units s-1 _Mol_system_component_name CopK_A _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 2 ASP N 1.9577 0.1225 2 3 MET N 1.6597 0.0257 3 4 SER N 1.419 0.0164 4 5 ASN N 1.4224 0.0236 5 6 VAL N 1.2246 0.0218 6 7 VAL N 1.4106 0.0852 7 8 LYS N 1.3629 0.0471 8 9 THR N 1.34 0.0393 9 10 TYR N 1.2684 0.0604 10 11 ASP N 1.2108 0.0337 11 12 LEU N 1.2188 0.0644 12 14 ASP N 1.2748 0.0211 13 15 GLY N 1.1714 0.0335 14 16 SER N 1.2533 0.033 15 17 LYS N 1.3865 0.0448 16 18 VAL N 1.3504 0.0446 17 19 HIS N 1.5251 0.0508 18 20 VAL N 1.3554 0.0518 19 22 LYS N 1.1576 0.0364 20 23 ASP N 1.2438 0.0232 21 25 LYS N 1.2204 0.0328 22 26 MET N 1.2579 0.0207 23 27 GLY N 1.3247 0.0368 24 28 MET N 1.3074 0.035 25 29 GLU N 1.3973 0.0459 26 30 ASN N 1.2942 0.0274 27 31 LYS N 1.3222 0.0285 28 32 PHE N 1.2556 0.0259 29 34 LYS N 1.4166 0.0235 30 35 SER N 1.2064 0.0207 31 38 MET N 1.1947 0.0348 32 40 GLU N 1.1299 0.0247 33 41 GLY N 1.393 0.0706 34 42 LYS N 1.2027 0.0372 35 43 VAL N 1.2447 0.0513 36 44 MET N 1.3087 0.0588 37 45 GLU N 1.185 0.0349 38 46 THR N 1.1629 0.0537 39 47 ARG N 1.3353 0.0612 40 48 ASP N 1.3438 0.0395 41 49 GLY N 1.1837 0.0489 42 50 THR N 1.1502 0.0431 43 51 LYS N 1.2835 0.0534 44 52 ILE N 1.2919 0.0718 45 53 ILE N 1.3422 0.057 46 54 MET N 1.3804 0.0924 47 55 LYS N 1.3688 0.06 48 56 GLY N 1.5671 0.0808 49 57 ASN N 1.3242 0.0919 50 58 GLU N 1.2779 0.0406 51 59 ILE N 1.2461 0.0854 52 61 ARG N 1.2816 0.0611 53 62 LEU N 1.1805 0.0758 54 63 ASP N 1.3205 0.099 55 64 GLU N 1.4606 0.0666 56 65 ALA N 1.549 0.0352 57 66 LEU N 1.4959 0.0403 58 67 ARG N 1.68 0.0263 59 68 LYS N 1.8045 0.0296 60 70 HIS N 2.0153 0.0687 61 71 SER N 1.8367 0.0652 62 74 GLY N 0.9317 0.0079 stop_ save_ save_heteronuclear_T1rho_list_1 _Saveframe_category T1rho_relaxation _Details . loop_ _Software_label $NMRView stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T1rho_coherence_type Nz _T1rho_value_units s-1 _Text_data_format . _Text_data . loop_ _T1rho_ID _Residue_seq_code _Residue_label _Atom_name _T1rho_value _T1rho_value_error 1 2 ASP N 8.9457 0.8967 2 3 MET N 9.6128 0.2013 3 4 SER N 11.2388 0.1707 4 5 ASN N 10.6363 0.2382 5 6 VAL N 12.6678 0.2838 6 7 VAL N 11.5148 0.9311 7 8 LYS N 13.5789 0.6266 8 9 THR N 12.6497 0.4966 9 10 TYR N 12.2297 0.7709 10 11 ASP N 11.4458 0.42 11 12 LEU N 13.7936 1.0005 12 14 ASP N 12.7163 0.2663 13 15 GLY N 12.1062 0.4517 14 16 SER N 15.2723 0.5527 15 17 LYS N 13.5285 0.5694 16 18 VAL N 12.397 0.527 17 19 HIS N 12.9641 0.5858 18 20 VAL N 11.8605 0.638 19 22 LYS N 13.8381 0.5692 20 23 ASP N 12.2807 0.2931 21 25 LYS N 12.4267 0.4428 22 26 MET N 11.7272 0.2287 23 27 GLY N 10.5291 0.3715 24 28 MET N 11.7221 0.3942 25 29 GLU N 13.0209 0.5649 26 30 ASN N 13.6017 0.381 27 31 LYS N 13.0284 0.3866 28 32 PHE N 12.5387 0.339 29 34 LYS N 12.5337 0.2721 30 35 SER N 13.468 0.3016 31 37 ASN N 10.8665 0.2472 32 38 MET N 9.8971 0.3788 33 40 GLU N 10.3349 0.275 34 41 GLY N 12.3203 0.8566 35 42 LYS N 13.4662 0.5455 36 43 VAL N 11.6946 0.6285 37 44 MET N 11.2438 0.6799 38 45 GLU N 11.1971 0.4039 39 46 THR N 13.9898 0.8755 40 47 ARG N 13.4517 0.8507 41 48 ASP N 11.9893 0.4909 42 49 GLY N 11.1578 0.5844 43 50 THR N 15.4747 0.7838 44 51 LYS N 13.4704 0.7456 45 52 ILE N 13.9547 1.0339 46 53 ILE N 14.405 0.8324 47 54 MET N 11.547 1.1205 48 55 LYS N 12.7155 0.7703 49 56 GLY N 14.372 1.0408 50 57 ASN N 28.7852 3.272 51 58 GLU N 13.9539 0.5894 52 59 ILE N 12.054 1.0317 53 61 ARG N 13.6467 0.8562 54 62 LEU N 13.4495 1.1594 55 63 ASP N 12.8461 1.2977 56 64 GLU N 10.3845 0.6227 57 65 ALA N 9.8871 0.2833 58 66 LEU N 9.3854 0.3195 59 67 ARG N 7.3424 0.1425 60 68 LYS N 5.7845 0.1212 61 69 GLY N 4.858 0.1139 62 70 HIS N 5.4335 0.2604 63 71 SER N 6.6681 0.3514 64 72 GLU N 3.5829 0.0537 65 74 GLY N 7.1946 0.0598 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Software_label $NMRView stop_ loop_ _Sample_label $sample_2 $sample_5 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type Nz _T2_value_units s-1 _Mol_system_component_name CopK_A _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 2 ASP N 8.4343 0.762 . . 2 3 MET N 9.4679 0.1773 . . 3 4 SER N 11.0864 0.1512 . . 4 5 ASN N 10.4596 0.2153 . . 5 6 VAL N 13.1902 0.2617 . . 6 7 VAL N 11.7319 0.8472 . . 7 8 LYS N 14.5368 0.6011 . . 8 9 THR N 12.7124 0.4602 . . 9 10 TYR N 12.784 0.7288 . . 10 11 ASP N 11.9036 0.3934 . . 11 12 LEU N 14.295 0.9231 . . 12 14 ASP N 13.18 0.2522 . . 13 15 GLY N 13.9425 0.4909 . . 14 16 SER N 14.8251 0.4754 . . 15 17 LYS N 13.112 0.5064 . . 16 18 VAL N 11.9869 0.4648 . . 17 19 HIS N 13.1343 0.5342 . . 18 20 VAL N 11.5684 0.5674 . . 19 22 LYS N 14.1188 0.5287 . . 20 23 ASP N 13.1225 0.287 . . 21 25 LYS N 12.904 0.413 . . 22 26 MET N 12.0949 0.2141 . . 23 27 GLY N 11.822 0.3912 . . 24 28 MET N 11.4891 0.3478 . . 25 29 GLU N 13.7151 0.5247 . . 26 30 ASN N 13.9994 0.345 . . 27 31 LYS N 13.722 0.3645 . . 28 32 PHE N 12.5423 0.3044 . . 29 34 LYS N 12.3927 0.2464 . . 30 35 SER N 13.4017 0.2713 . . 31 37 ASN N 11.0717 0.2262 . . 32 38 MET N 10.0296 0.344 . . 33 40 GLU N 11.3577 0.2807 . . 34 41 GLY N 12.7446 0.7979 . . 35 42 LYS N 12.7829 0.4746 . . 36 43 VAL N 13.0342 0.6593 . . 37 44 MET N 12.7226 0.6981 . . 38 45 GLU N 10.7828 0.3574 . . 39 46 THR N 14.3118 0.7909 . . 40 47 ARG N 13.7588 0.7915 . . 41 48 ASP N 12.9022 0.4752 . . 42 49 GLY N 14.8098 0.7246 . . 43 50 THR N 16.1881 0.7398 . . 44 51 LYS N 15.1399 0.7728 . . 45 52 ILE N 15.5415 1.0377 . . 46 53 ILE N 16.3227 0.8113 . . 47 54 MET N 13.9101 1.1826 . . 48 55 LYS N 13.101 0.7021 . . 49 56 GLY N 16.8843 1.0544 . . 50 57 ASN N 28.8818 2.8294 . . 51 58 GLU N 14.8258 0.5669 . . 52 59 ILE N 12.4241 0.9906 . . 53 61 ARG N 13.5589 0.7648 . . 54 62 LEU N 16.2948 1.3088 . . 55 63 ASP N 18.7535 1.6359 . . 56 64 GLU N 14.5082 0.7669 . . 57 65 ALA N 9.6623 0.2603 . . 58 66 LEU N 10.1994 0.3155 . . 59 67 ARG N 7.0621 0.1285 . . 60 69 GLY N 5.2353 0.1125 . . 61 70 HIS N 5.9776 0.2606 . . 62 71 SER N 7.2804 0.363 . . 63 74 GLY N 8.6958 0.0689 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Software_label $NMRView stop_ loop_ _Experiment_label relaxation stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name CopK_A _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak height' _NOE_reference_value 1 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 2 ASP 0.1669 0.0607 3 MET 0.3089 0.0219 4 SER 0.4563 0.0305 5 ASN 0.4651 0.0276 6 VAL 0.6969 0.0465 7 VAL 0.5886 0.0836 8 LYS 0.753 0.0867 9 THR 0.8078 0.0825 10 TYR 0.8221 0.0907 11 ASP 0.7818 0.0536 12 LEU 0.8093 0.1357 14 ASP 0.7527 0.0385 15 GLY 0.7466 0.0547 16 SER 0.7104 0.0556 17 LYS 0.8517 0.0843 18 VAL 0.7083 0.0619 19 HIS 0.6884 0.0493 20 VAL 0.6703 0.0723 22 LYS 0.7452 0.0813 23 ASP 0.6591 0.0407 24 GLY 0.6857 0.0412 25 LYS 0.5931 0.0533 26 MET 0.6641 0.0424 27 GLY 0.6836 0.0441 28 MET 0.6955 0.0617 29 GLU 0.7899 0.0674 30 ASN 0.7935 0.05 31 LYS 0.8347 0.0723 32 PHE 0.7018 0.0432 33 GLY 0.7382 0.0409 34 LYS 0.7529 0.0423 35 SER 0.6628 0.0353 37 ASN 0.6077 0.0379 38 MET 0.5752 0.0493 40 GLU 0.6131 0.0415 41 GLY 0.8471 0.1415 42 LYS 0.7644 0.07 43 VAL 0.7967 0.1027 44 MET 0.6538 0.0844 45 GLU 0.8194 0.102 46 THR 0.7451 0.0871 47 ARG 0.7198 0.1129 48 ASP 0.674 0.0611 49 GLY 0.7376 0.0959 50 THR 0.7075 0.0808 51 LYS 0.9574 0.16 52 ILE 0.77 0.1198 53 ILE 0.7939 0.1209 54 MET 0.9466 0.183 55 LYS 0.8438 0.103 56 GLY 0.8846 0.1303 57 ASN 1.067 0.2255 58 GLU 0.8121 0.0869 59 ILE 0.8239 0.1212 61 ARG 0.668 0.0912 62 LEU 0.8611 0.1456 63 ASP 0.9452 0.2233 64 GLU 0.5904 0.0726 65 ALA 0.527 0.0345 66 LEU 0.6314 0.0718 67 ARG 0.431 0.0282 68 LYS 0.3009 0.0263 69 GLY 0.0732 0.018 70 HIS 0.009 0.0212 71 SER -0.3854 -0.0324 72 GLU -0.6072 -0.0215 73 GLY -1.2664 -0.0301 74 GLY -1.8044 -0.0361 stop_ save_ save_H_exch_rate_list_1 _Saveframe_category H_exchange_rates _Details . loop_ _Sample_label $sample_5 stop_ _Sample_conditions_label $sample_conditions_1 _H_exchange_rate_units s-1 _Mol_system_component_name CopK_A _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Atom_name _H_exchange_rate_value _H_exchange_rate_min_value _H_exchange_rate_max_value _H_exchange_rate_value_error 3 MET H 1.158e01 . . 1.932e02 4 SER H 1.398e01 . . 1.126e02 5 ASN H 1.377e01 . . 2.051e02 6 VAL H 1.900e02 . . 3.648e04 7 VAL H 5.384e04 . . 2.000e05 8 LYS H 6.000e04 . . 5.243e05 9 THR H 4.629e02 . . 1.825e03 10 TYR H 3.081e04 . . 1.000e05 11 ASP H 4.547e02 . . 1.938e03 12 LEU H 1.149e04 . . 4.000e06 14 ASP H 1.318e01 . . 7.979e03 15 GLY H 2.223e02 . . 7.862e04 16 SER H 1.245e03 . . 8.000e05 17 LYS H 8.525e04 . . 5.000e05 18 VAL H 1.253e04 . . 6.000e06 19 HIS H 3.278e03 . . 4.500e04 20 VAL H 7.432e04 . . 5.000e05 22 LYS H 1.213e02 . . 1.800e04 23 ASP H 5.505e02 . . 9.026e03 25 LYS H 3.089e03 . . 3.000e04 26 MET H 4.500e03 . . 5.000e04 27 GLY H 9.560e04 . . 2.500e05 28 MET H 3.323e02 . . 1.146e03 29 GLU H 2.744e03 . . 3.000e04 30 ASN H 2.852e02 . . 1.095e03 31 LYS H 4.420e03 . . 3.629e04 32 PHE H 1.337e02 . . 4.665e04 34 LYS H 2.035e02 . . 4.699e04 35 SER H 1.245e01 . . 1.441e02 40 GLU H 6.861e02 . . 2.797e03 41 GLY H 4.597e02 . . 3.304e03 42 LYS H 3.087e03 . . 1.091e04 43 VAL H 3.516e02 . . 1.409e03 44 MET H 4.356e04 . . 1.000e05 45 GLU H 2.589e02 . . 1.002e03 46 THR H 9.649e04 . . 1.000e05 47 ARG H 2.969e02 . . 1.472e03 48 ASP H 1.556e01 . . 2.003e02 49 GLY H 2.460e02 . . 1.097e03 50 THR H 3.308e02 . . 1.306e03 51 LYS H 1.189e02 . . 3.462e04 52 ILE H 1.214e04 . . 5.000e06 53 ILE H 9.565e05 . . 1.049e06 54 MET H 6.800e04 . . 8.546e05 55 LYS H 2.680e03 . . 1.000e04 56 GLY H 1.267e01 . . 4.631e02 57 ASN H 9.022e02 . . 9.953e03 58 GLU H 2.806e03 . . 2.121e04 59 ILE H 7.266e04 . . 5.000e05 61 ARG H 4.568e03 . . 3.917e04 62 LEU H 2.277e03 . . 2.157e04 63 ASP H 3.226e02 . . 3.639e03 64 GLU H 7.773e02 . . 9.734e03 65 ALA H 1.574e01 . . 1.955e02 66 LEU H 8.475e02 . . 4.061e03 67 ARG H 1.123e01 . . 7.625e03 68 LYS H 1.245e01 . . 1.033e02 69 GLY H 7.493e02 . . 1.435e02 70 HIS H 9.240e02 . . 1.667e02 71 SER H 5.172e02 . . 7.448e03 72 GLU H 1.038e01 . . 1.064e02 73 GLY H 1.146e01 . . 9.228e03 74 GLY H 7.198e02 . . 1.228e03 stop_ save_