data_18380 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments and Complete 15N Relaxation Analysis of the Soluble C-terminal Domain of CcmE Heme Chaperone from Desulfovibrio vulgaris, dvCcmE(44-137). Northeast Structural Genomics Target DvR115. ; _BMRB_accession_number 18380 _BMRB_flat_file_name bmr18380.str _Entry_type original _Submission_date 2012-04-06 _Accession_date 2012-04-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aramini James M. . 2 Hamilton Keith . . 3 Rossi Paolo . . 4 Wang Huang . . 5 Xiao Rong . . 6 Acton Thomas B. . 7 Everett John K. . 8 Montelione Gaetano T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 296 "13C chemical shifts" 270 "15N chemical shifts" 93 "T1 relaxation values" 82 "T2 relaxation values" 82 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-11 update BMRB 'update entry citation' 2012-04-26 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16096 dvCcmE'(44-128) stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution NMR structure, backbone dynamics, and heme-binding properties of a novel cytochrome c maturation protein CcmE from Desulfovibrio vulgaris.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22497251 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aramini James M. . 2 Hamilton Keith . . 3 Rossi Paolo . . 4 Ertekin Asli . . 5 Lee Hsiau-Wei . . 6 Lemak Alexander . . 7 Wang Huang . . 8 Xiao Rong . . 9 Acton Thomas B. . 10 Everett John K. . 11 Montelione Gaetano T. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 51 _Journal_issue 18 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3705 _Page_last 3707 _Year 2012 _Details . loop_ _Keyword 'cytochrome c maturation' 'heme chaperone' 'System I variant' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name dvCcmE' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label dvCcmE' $dvCcmE' stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_dvCcmE' _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common dvCcmE' _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'cytochrome c maturation' 'heme chaperone' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; SHMATPQDKLHTVRLFGTVA ADGLTMLDGAPGVRFRLEDK DNTSKTVWVLYKGAVPDTFK PGVEVIIEGGLAPGEDTFKA RTLMTKCPSKYQKENRG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 41 SER 2 42 HIS 3 43 MET 4 44 ALA 5 45 THR 6 46 PRO 7 47 GLN 8 48 ASP 9 49 LYS 10 50 LEU 11 51 HIS 12 52 THR 13 53 VAL 14 54 ARG 15 55 LEU 16 56 PHE 17 57 GLY 18 58 THR 19 59 VAL 20 60 ALA 21 61 ALA 22 62 ASP 23 63 GLY 24 64 LEU 25 65 THR 26 66 MET 27 67 LEU 28 68 ASP 29 69 GLY 30 70 ALA 31 71 PRO 32 72 GLY 33 73 VAL 34 74 ARG 35 75 PHE 36 76 ARG 37 77 LEU 38 78 GLU 39 79 ASP 40 80 LYS 41 81 ASP 42 82 ASN 43 83 THR 44 84 SER 45 85 LYS 46 86 THR 47 87 VAL 48 88 TRP 49 89 VAL 50 90 LEU 51 91 TYR 52 92 LYS 53 93 GLY 54 94 ALA 55 95 VAL 56 96 PRO 57 97 ASP 58 98 THR 59 99 PHE 60 100 LYS 61 101 PRO 62 102 GLY 63 103 VAL 64 104 GLU 65 105 VAL 66 106 ILE 67 107 ILE 68 108 GLU 69 109 GLY 70 110 GLY 71 111 LEU 72 112 ALA 73 113 PRO 74 114 GLY 75 115 GLU 76 116 ASP 77 117 THR 78 118 PHE 79 119 LYS 80 120 ALA 81 121 ARG 82 122 THR 83 123 LEU 84 124 MET 85 125 THR 86 126 LYS 87 127 CYS 88 128 PRO 89 129 SER 90 130 LYS 91 131 TYR 92 132 GLN 93 133 LYS 94 134 GLU 95 135 ASN 96 136 ARG 97 137 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-05 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 GB AAS95531 "cytochrome c-type biogenesis protein CcmE [Desulfovibrio vulgaris str. Hildenborough]" 97.94 137 98.95 100.00 1.58e-62 GB ABM28958 "cytochrome c-type biogenesis protein CcmE [Desulfovibrio vulgaris DP4]" 97.94 137 97.89 100.00 3.71e-62 GB ADP86134 "cytochrome c-type biogenesis protein CcmE [Desulfovibrio vulgaris RCH1]" 97.94 137 98.95 100.00 1.58e-62 REF WP_010938350 "cytochrome C biogenesis protein CcmE [Desulfovibrio vulgaris]" 97.94 137 98.95 100.00 1.58e-62 REF WP_011792563 "cytochrome C biogenesis protein CcmE [Desulfovibrio vulgaris]" 97.94 137 97.89 100.00 3.71e-62 REF YP_010272 "cytochrome c-type biogenesis protein CcmE [Desulfovibrio vulgaris str. Hildenborough]" 97.94 137 98.95 100.00 1.58e-62 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $dvCcmE' d-proteobacteria 881 Bacteria . Desulfovibrio vulgaris ccmE 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 $dvCcmE' 'recombinant technology' . Escherichia coli BL21(DE3)pMgK pET15TEV_NESG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_DvR115.012 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $dvCcmE' 1.06 mM '[U-100% 13C; U-100% 15N]' MES 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 10 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' DSS 50 uM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'NMR data collection' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.3 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_PINE _Saveframe_category software _Name PINE _Version 1.0 loop_ _Vendor _Address _Electronic_address 'Bahrami, Markley, Assadi, and Eghbalnia' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details '5 mm CRP and 1.7-mm TCI' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $DvR115.012 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $DvR115.012 save_ save_3D_HN(CA)CO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $DvR115.012 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $DvR115.012 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $DvR115.012 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $DvR115.012 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $DvR115.012 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $DvR115.012 save_ save_3D_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $DvR115.012 save_ save_3D_CCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $DvR115.012 save_ save_2D_1H-15N_hetNOE_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N hetNOE' _Sample_label $DvR115.012 save_ save_2D_1H-15N_T1_series_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N T1 series' _Sample_label $DvR115.012 save_ save_2D_1H-15N_T2_series_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N T2 series' _Sample_label $DvR115.012 save_ save_3D_HNHA_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $DvR115.012 save_ save_2D_1H-13C_HSQC_aliphatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $DvR115.012 save_ save_NMR_spectrometer_expt_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N hetNOE' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N T1 series' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N T2 series' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _BMRB_pulse_sequence_accession_number . _Details . 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 6.5 . pH pressure 1 . atm temperature 298 . 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 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_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HN(CA)CO' '3D HNCA' '3D HN(CO)CA' '3D CBCA(CO)NH' '3D HNCACB' stop_ loop_ _Sample_label $DvR115.012 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name dvCcmE' _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 43 3 MET HA H 4.440 0.02 1 2 43 3 MET HB2 H 1.987 0.02 2 3 43 3 MET HB3 H 1.987 0.02 2 4 43 3 MET C C 175.468 0.20 1 5 43 3 MET CA C 55.333 0.20 1 6 43 3 MET CB C 32.965 0.20 1 7 44 4 ALA H H 8.424 0.02 1 8 44 4 ALA HA H 4.392 0.02 1 9 44 4 ALA HB H 1.388 0.02 1 10 44 4 ALA C C 177.647 0.20 1 11 44 4 ALA CA C 52.450 0.20 1 12 44 4 ALA CB C 19.094 0.20 1 13 44 4 ALA N N 126.134 0.20 1 14 45 5 THR H H 8.317 0.02 1 15 45 5 THR C C 173.263 0.20 1 16 45 5 THR CA C 60.020 0.20 1 17 45 5 THR CB C 69.976 0.20 1 18 45 5 THR N N 116.089 0.20 1 19 46 6 PRO HA H 4.386 0.02 1 20 46 6 PRO HB2 H 2.335 0.02 2 21 46 6 PRO HB3 H 1.933 0.02 2 22 46 6 PRO C C 177.384 0.20 1 23 46 6 PRO CA C 63.836 0.20 1 24 46 6 PRO CB C 31.910 0.20 1 25 47 7 GLN H H 8.464 0.02 1 26 47 7 GLN HE21 H 7.563 0.02 2 27 47 7 GLN HE22 H 6.887 0.02 2 28 47 7 GLN C C 176.178 0.20 1 29 47 7 GLN CA C 56.473 0.20 1 30 47 7 GLN CB C 29.189 0.20 1 31 47 7 GLN N N 119.938 0.20 1 32 47 7 GLN NE2 N 112.778 0.20 1 33 48 8 ASP H H 8.268 0.02 1 34 48 8 ASP HA H 4.538 0.02 1 35 48 8 ASP HB2 H 2.704 0.02 2 36 48 8 ASP HB3 H 2.704 0.02 2 37 48 8 ASP C C 176.606 0.20 1 38 48 8 ASP CA C 54.729 0.20 1 39 48 8 ASP CB C 41.150 0.20 1 40 48 8 ASP N N 120.946 0.20 1 41 49 9 LYS H H 8.186 0.02 1 42 49 9 LYS HA H 4.259 0.02 1 43 49 9 LYS HB2 H 1.802 0.02 2 44 49 9 LYS HB3 H 1.802 0.02 2 45 49 9 LYS C C 176.661 0.20 1 46 49 9 LYS CA C 56.662 0.20 1 47 49 9 LYS CB C 32.647 0.20 1 48 49 9 LYS N N 120.745 0.20 1 49 50 10 LEU H H 8.025 0.02 1 50 50 10 LEU HA H 4.268 0.02 1 51 50 10 LEU HB2 H 1.521 0.02 2 52 50 10 LEU HB3 H 1.521 0.02 2 53 50 10 LEU C C 177.131 0.20 1 54 50 10 LEU CA C 55.436 0.20 1 55 50 10 LEU CB C 42.422 0.20 1 56 50 10 LEU N N 121.355 0.20 1 57 51 11 HIS H H 8.293 0.02 1 58 51 11 HIS HA H 4.711 0.02 1 59 51 11 HIS HB2 H 3.186 0.02 2 60 51 11 HIS HB3 H 3.186 0.02 2 61 51 11 HIS C C 174.935 0.20 1 62 51 11 HIS CA C 56.035 0.20 1 63 51 11 HIS CB C 29.773 0.20 1 64 51 11 HIS N N 119.883 0.20 1 65 52 12 THR H H 8.102 0.02 1 66 52 12 THR C C 173.872 0.20 1 67 52 12 THR CA C 62.424 0.20 1 68 52 12 THR CB C 70.333 0.20 1 69 52 12 THR N N 117.052 0.20 1 70 53 13 VAL H H 9.052 0.02 1 71 53 13 VAL C C 174.151 0.20 1 72 53 13 VAL CA C 61.678 0.20 1 73 53 13 VAL CB C 34.235 0.20 1 74 53 13 VAL N N 124.047 0.20 1 75 54 14 ARG H H 8.360 0.02 1 76 54 14 ARG HA H 5.487 0.02 1 77 54 14 ARG HB2 H 1.692 0.02 2 78 54 14 ARG HB3 H 1.692 0.02 2 79 54 14 ARG C C 175.361 0.20 1 80 54 14 ARG CA C 54.515 0.20 1 81 54 14 ARG CB C 32.635 0.20 1 82 54 14 ARG N N 125.277 0.20 1 83 55 15 LEU H H 8.797 0.02 1 84 55 15 LEU HA H 4.694 0.02 1 85 55 15 LEU HB2 H 1.033 0.02 2 86 55 15 LEU HB3 H 1.033 0.02 2 87 55 15 LEU C C 174.277 0.20 1 88 55 15 LEU CA C 53.309 0.20 1 89 55 15 LEU CB C 45.825 0.20 1 90 55 15 LEU N N 124.738 0.20 1 91 56 16 PHE H H 8.258 0.02 1 92 56 16 PHE HA H 5.510 0.02 1 93 56 16 PHE HB2 H 3.044 0.02 2 94 56 16 PHE HB3 H 3.044 0.02 2 95 56 16 PHE C C 175.531 0.20 1 96 56 16 PHE CA C 55.102 0.20 1 97 56 16 PHE CB C 42.451 0.20 1 98 56 16 PHE N N 118.446 0.20 1 99 57 17 GLY H H 8.059 0.02 1 100 57 17 GLY HA2 H 4.222 0.02 2 101 57 17 GLY HA3 H 4.044 0.02 2 102 57 17 GLY C C 171.144 0.20 1 103 57 17 GLY CA C 45.970 0.20 1 104 57 17 GLY N N 109.250 0.20 1 105 58 18 THR H H 8.693 0.02 1 106 58 18 THR C C 174.640 0.20 1 107 58 18 THR CA C 60.447 0.20 1 108 58 18 THR CB C 71.245 0.20 1 109 58 18 THR N N 113.048 0.20 1 110 59 19 VAL H H 8.002 0.02 1 111 59 19 VAL HA H 3.860 0.02 1 112 59 19 VAL HB H 1.758 0.02 1 113 59 19 VAL C C 176.507 0.20 1 114 59 19 VAL CA C 63.697 0.20 1 115 59 19 VAL CB C 32.191 0.20 1 116 59 19 VAL N N 123.833 0.20 1 117 60 20 ALA H H 8.958 0.02 1 118 60 20 ALA HA H 4.356 0.02 1 119 60 20 ALA HB H 1.429 0.02 1 120 60 20 ALA C C 177.421 0.20 1 121 60 20 ALA CA C 52.304 0.20 1 122 60 20 ALA CB C 19.419 0.20 1 123 60 20 ALA N N 133.928 0.20 1 124 61 21 ALA H H 8.584 0.02 1 125 61 21 ALA HA H 4.089 0.02 1 126 61 21 ALA HB H 1.433 0.02 1 127 61 21 ALA C C 178.884 0.20 1 128 61 21 ALA CA C 54.338 0.20 1 129 61 21 ALA CB C 18.860 0.20 1 130 61 21 ALA N N 121.528 0.20 1 131 62 22 ASP H H 8.127 0.02 1 132 62 22 ASP HA H 4.600 0.02 1 133 62 22 ASP HB2 H 2.593 0.02 2 134 62 22 ASP HB3 H 2.593 0.02 2 135 62 22 ASP C C 177.301 0.20 1 136 62 22 ASP CA C 54.544 0.20 1 137 62 22 ASP CB C 41.228 0.20 1 138 62 22 ASP N N 115.505 0.20 1 139 63 23 GLY H H 8.942 0.02 1 140 63 23 GLY HA2 H 4.328 0.02 2 141 63 23 GLY HA3 H 3.873 0.02 2 142 63 23 GLY C C 173.480 0.20 1 143 63 23 GLY CA C 46.237 0.20 1 144 63 23 GLY N N 112.223 0.20 1 145 64 24 LEU H H 7.397 0.02 1 146 64 24 LEU HA H 4.970 0.02 1 147 64 24 LEU HB2 H 1.893 0.02 2 148 64 24 LEU HB3 H 1.893 0.02 2 149 64 24 LEU C C 178.106 0.20 1 150 64 24 LEU CA C 57.266 0.20 1 151 64 24 LEU CB C 42.256 0.20 1 152 64 24 LEU N N 123.956 0.20 1 153 65 25 THR H H 9.753 0.02 1 154 65 25 THR C C 173.295 0.20 1 155 65 25 THR CA C 61.443 0.20 1 156 65 25 THR CB C 72.133 0.20 1 157 65 25 THR N N 123.960 0.20 1 158 66 26 MET H H 8.880 0.02 1 159 66 26 MET HA H 5.035 0.02 1 160 66 26 MET HB2 H 2.192 0.02 2 161 66 26 MET HB3 H 2.192 0.02 2 162 66 26 MET C C 176.870 0.20 1 163 66 26 MET CA C 54.523 0.20 1 164 66 26 MET CB C 31.741 0.20 1 165 66 26 MET N N 125.119 0.20 1 166 67 27 LEU H H 8.022 0.02 1 167 67 27 LEU HA H 4.247 0.02 1 168 67 27 LEU HB2 H 1.634 0.02 2 169 67 27 LEU HB3 H 1.519 0.02 2 170 67 27 LEU C C 176.645 0.20 1 171 67 27 LEU CA C 55.311 0.20 1 172 67 27 LEU CB C 41.042 0.20 1 173 67 27 LEU N N 123.349 0.20 1 174 68 28 ASP H H 8.378 0.02 1 175 68 28 ASP HA H 4.669 0.02 1 176 68 28 ASP HB2 H 2.623 0.02 2 177 68 28 ASP HB3 H 2.623 0.02 2 178 68 28 ASP C C 176.946 0.20 1 179 68 28 ASP CA C 54.255 0.20 1 180 68 28 ASP CB C 41.756 0.20 1 181 68 28 ASP N N 120.618 0.20 1 182 69 29 GLY H H 8.583 0.02 1 183 69 29 GLY HA2 H 4.054 0.02 2 184 69 29 GLY HA3 H 3.652 0.02 2 185 69 29 GLY C C 173.231 0.20 1 186 69 29 GLY CA C 45.967 0.20 1 187 69 29 GLY N N 112.471 0.20 1 188 70 30 ALA H H 7.626 0.02 1 189 70 30 ALA C C 174.169 0.20 1 190 70 30 ALA CA C 50.279 0.20 1 191 70 30 ALA CB C 18.891 0.20 1 192 70 30 ALA N N 125.495 0.20 1 193 71 31 PRO HA H 4.461 0.02 1 194 71 31 PRO HB2 H 2.150 0.02 2 195 71 31 PRO HB3 H 1.761 0.02 2 196 71 31 PRO C C 176.784 0.20 1 197 71 31 PRO CA C 63.187 0.20 1 198 71 31 PRO CB C 31.753 0.20 1 199 72 32 GLY H H 7.991 0.02 1 200 72 32 GLY HA2 H 4.991 0.02 2 201 72 32 GLY HA3 H 3.989 0.02 2 202 72 32 GLY C C 172.940 0.20 1 203 72 32 GLY CA C 45.603 0.20 1 204 72 32 GLY N N 109.368 0.20 1 205 73 33 VAL H H 9.322 0.02 1 206 73 33 VAL C C 171.426 0.20 1 207 73 33 VAL CA C 60.349 0.20 1 208 73 33 VAL CB C 35.350 0.20 1 209 73 33 VAL N N 116.399 0.20 1 210 74 34 ARG H H 8.958 0.02 1 211 74 34 ARG HA H 6.005 0.02 1 212 74 34 ARG HB2 H 1.910 0.02 2 213 74 34 ARG HB3 H 1.625 0.02 2 214 74 34 ARG C C 174.650 0.20 1 215 74 34 ARG CA C 54.301 0.20 1 216 74 34 ARG CB C 33.309 0.20 1 217 74 34 ARG N N 127.559 0.20 1 218 75 35 PHE H H 9.249 0.02 1 219 75 35 PHE HA H 5.451 0.02 1 220 75 35 PHE HB2 H 3.312 0.02 2 221 75 35 PHE HB3 H 3.312 0.02 2 222 75 35 PHE C C 171.165 0.20 1 223 75 35 PHE CA C 56.090 0.20 1 224 75 35 PHE CB C 41.152 0.20 1 225 75 35 PHE N N 120.684 0.20 1 226 76 36 ARG H H 9.862 0.02 1 227 76 36 ARG HA H 4.402 0.02 1 228 76 36 ARG HB2 H 1.109 0.02 2 229 76 36 ARG HB3 H 0.589 0.02 2 230 76 36 ARG CA C 54.536 0.20 1 231 76 36 ARG CB C 31.504 0.20 1 232 76 36 ARG N N 122.119 0.20 1 233 77 37 LEU H H 8.680 0.02 1 234 77 37 LEU HA H 4.777 0.02 1 235 77 37 LEU HB2 H 1.706 0.02 2 236 77 37 LEU HB3 H 1.032 0.02 2 237 77 37 LEU C C 176.483 0.20 1 238 77 37 LEU CA C 53.223 0.20 1 239 77 37 LEU CB C 44.660 0.20 1 240 77 37 LEU N N 126.852 0.20 1 241 78 38 GLU H H 9.327 0.02 1 242 78 38 GLU C C 175.553 0.20 1 243 78 38 GLU CA C 55.428 0.20 1 244 78 38 GLU CB C 30.533 0.20 1 245 78 38 GLU N N 127.317 0.20 1 246 79 39 ASP H H 8.363 0.02 1 247 79 39 ASP HA H 4.650 0.02 1 248 79 39 ASP HB2 H 3.036 0.02 2 249 79 39 ASP HB3 H 2.548 0.02 2 250 79 39 ASP C C 177.140 0.20 1 251 79 39 ASP CA C 54.212 0.20 1 252 79 39 ASP CB C 42.705 0.20 1 253 79 39 ASP N N 125.181 0.20 1 254 80 40 LYS H H 8.636 0.02 1 255 80 40 LYS HA H 4.075 0.02 1 256 80 40 LYS HB2 H 1.760 0.02 2 257 80 40 LYS HB3 H 1.760 0.02 2 258 80 40 LYS C C 177.073 0.20 1 259 80 40 LYS CA C 58.210 0.20 1 260 80 40 LYS CB C 32.175 0.20 1 261 80 40 LYS N N 124.324 0.20 1 262 81 41 ASP H H 8.404 0.02 1 263 81 41 ASP HA H 4.695 0.02 1 264 81 41 ASP HB2 H 2.696 0.02 2 265 81 41 ASP HB3 H 2.696 0.02 2 266 81 41 ASP C C 176.093 0.20 1 267 81 41 ASP CA C 55.032 0.20 1 268 81 41 ASP CB C 41.951 0.20 1 269 81 41 ASP N N 117.674 0.20 1 270 82 42 ASN H H 8.051 0.02 1 271 82 42 ASN HA H 4.813 0.02 1 272 82 42 ASN HB2 H 2.780 0.02 2 273 82 42 ASN HB3 H 2.780 0.02 2 274 82 42 ASN HD21 H 7.845 0.02 2 275 82 42 ASN HD22 H 6.952 0.02 2 276 82 42 ASN C C 175.518 0.20 1 277 82 42 ASN CA C 52.898 0.20 1 278 82 42 ASN CB C 38.536 0.20 1 279 82 42 ASN N N 118.344 0.20 1 280 82 42 ASN ND2 N 112.906 0.20 1 281 83 43 THR H H 8.570 0.02 1 282 83 43 THR C C 175.414 0.20 1 283 83 43 THR CA C 63.850 0.20 1 284 83 43 THR CB C 69.407 0.20 1 285 83 43 THR N N 114.318 0.20 1 286 84 44 SER H H 8.216 0.02 1 287 84 44 SER HA H 3.946 0.02 1 288 84 44 SER C C 174.306 0.20 1 289 84 44 SER CA C 59.503 0.20 1 290 84 44 SER CB C 63.834 0.20 1 291 84 44 SER N N 115.773 0.20 1 292 85 45 LYS H H 7.897 0.02 1 293 85 45 LYS HA H 4.441 0.02 1 294 85 45 LYS HB2 H 1.831 0.02 2 295 85 45 LYS HB3 H 1.831 0.02 2 296 85 45 LYS C C 175.637 0.20 1 297 85 45 LYS CA C 56.122 0.20 1 298 85 45 LYS CB C 32.899 0.20 1 299 85 45 LYS N N 123.545 0.20 1 300 86 46 THR H H 8.196 0.02 1 301 86 46 THR C C 173.594 0.20 1 302 86 46 THR CA C 61.298 0.20 1 303 86 46 THR CB C 70.956 0.20 1 304 86 46 THR N N 118.397 0.20 1 305 87 47 VAL H H 8.116 0.02 1 306 87 47 VAL HA H 4.391 0.02 1 307 87 47 VAL HB H 1.973 0.02 1 308 87 47 VAL C C 174.307 0.20 1 309 87 47 VAL CA C 60.875 0.20 1 310 87 47 VAL CB C 34.950 0.20 1 311 87 47 VAL N N 123.639 0.20 1 312 88 48 TRP H H 8.544 0.02 1 313 88 48 TRP HA H 4.774 0.02 1 314 88 48 TRP HB2 H 3.261 0.02 2 315 88 48 TRP HB3 H 2.968 0.02 2 316 88 48 TRP HE1 H 10.052 0.02 1 317 88 48 TRP C C 175.353 0.20 1 318 88 48 TRP CA C 57.781 0.20 1 319 88 48 TRP CB C 30.598 0.20 1 320 88 48 TRP N N 126.280 0.20 1 321 88 48 TRP NE1 N 128.180 0.20 1 322 89 49 VAL H H 9.556 0.02 1 323 89 49 VAL HA H 4.862 0.02 1 324 89 49 VAL HB H 0.447 0.02 1 325 89 49 VAL C C 173.688 0.20 1 326 89 49 VAL CA C 60.865 0.20 1 327 89 49 VAL CB C 33.523 0.20 1 328 89 49 VAL N N 123.339 0.20 1 329 90 50 LEU H H 8.768 0.02 1 330 90 50 LEU HA H 5.186 0.02 1 331 90 50 LEU HB2 H 1.763 0.02 2 332 90 50 LEU HB3 H 1.342 0.02 2 333 90 50 LEU C C 175.251 0.20 1 334 90 50 LEU CA C 53.736 0.20 1 335 90 50 LEU CB C 45.821 0.20 1 336 90 50 LEU N N 125.506 0.20 1 337 91 51 TYR H H 9.368 0.02 1 338 91 51 TYR HA H 5.181 0.02 1 339 91 51 TYR HB2 H 2.847 0.02 2 340 91 51 TYR HB3 H 2.847 0.02 2 341 91 51 TYR C C 172.501 0.20 1 342 91 51 TYR CA C 56.565 0.20 1 343 91 51 TYR CB C 41.570 0.20 1 344 91 51 TYR N N 129.439 0.20 1 345 92 52 LYS H H 7.782 0.02 1 346 92 52 LYS HA H 4.447 0.02 1 347 92 52 LYS HB2 H 1.690 0.02 2 348 92 52 LYS HB3 H 1.462 0.02 2 349 92 52 LYS C C 173.986 0.20 1 350 92 52 LYS CA C 55.319 0.20 1 351 92 52 LYS CB C 32.269 0.20 1 352 92 52 LYS N N 127.538 0.20 1 353 93 53 GLY H H 7.166 0.02 1 354 93 53 GLY HA2 H 3.807 0.02 2 355 93 53 GLY HA3 H 3.594 0.02 2 356 93 53 GLY C C 170.605 0.20 1 357 93 53 GLY CA C 43.521 0.20 1 358 93 53 GLY N N 111.736 0.20 1 359 94 54 ALA H H 8.180 0.02 1 360 94 54 ALA C C 178.907 0.20 1 361 94 54 ALA CA C 52.469 0.20 1 362 94 54 ALA CB C 18.264 0.20 1 363 94 54 ALA N N 119.142 0.20 1 364 95 55 VAL H H 8.962 0.02 1 365 95 55 VAL CA C 60.203 0.20 1 366 95 55 VAL CB C 32.489 0.20 1 367 95 55 VAL N N 127.586 0.20 1 368 96 56 PRO HA H 4.596 0.02 1 369 96 56 PRO HB2 H 2.529 0.02 2 370 96 56 PRO HB3 H 1.976 0.02 2 371 96 56 PRO C C 177.816 0.20 1 372 96 56 PRO CA C 63.115 0.20 1 373 96 56 PRO CB C 32.715 0.20 1 374 97 57 ASP H H 8.992 0.02 1 375 97 57 ASP HA H 4.443 0.02 1 376 97 57 ASP HB2 H 2.790 0.02 2 377 97 57 ASP HB3 H 2.790 0.02 2 378 97 57 ASP C C 176.712 0.20 1 379 97 57 ASP CA C 56.631 0.20 1 380 97 57 ASP CB C 40.060 0.20 1 381 97 57 ASP N N 122.369 0.20 1 382 98 58 THR H H 7.198 0.02 1 383 98 58 THR C C 174.857 0.20 1 384 98 58 THR CA C 61.059 0.20 1 385 98 58 THR CB C 69.373 0.20 1 386 98 58 THR N N 105.128 0.20 1 387 99 59 PHE H H 7.760 0.02 1 388 99 59 PHE HA H 3.745 0.02 1 389 99 59 PHE HB2 H 3.212 0.02 2 390 99 59 PHE HB3 H 2.413 0.02 2 391 99 59 PHE C C 172.706 0.20 1 392 99 59 PHE CA C 60.770 0.20 1 393 99 59 PHE CB C 39.960 0.20 1 394 99 59 PHE N N 122.507 0.20 1 395 100 60 LYS H H 6.468 0.02 1 396 100 60 LYS CA C 53.837 0.20 1 397 100 60 LYS CB C 32.121 0.20 1 398 100 60 LYS N N 125.507 0.20 1 399 101 61 PRO HA H 3.705 0.02 1 400 101 61 PRO HB2 H 1.890 0.02 2 401 101 61 PRO HB3 H 1.890 0.02 2 402 101 61 PRO C C 177.002 0.20 1 403 101 61 PRO CA C 64.066 0.20 1 404 101 61 PRO CB C 30.960 0.20 1 405 102 62 GLY H H 9.280 0.02 1 406 102 62 GLY HA2 H 4.280 0.02 2 407 102 62 GLY HA3 H 3.526 0.02 2 408 102 62 GLY C C 174.055 0.20 1 409 102 62 GLY CA C 44.969 0.20 1 410 102 62 GLY N N 112.095 0.20 1 411 103 63 VAL H H 7.307 0.02 1 412 103 63 VAL HA H 4.233 0.02 1 413 103 63 VAL HB H 2.069 0.02 1 414 103 63 VAL C C 174.185 0.20 1 415 103 63 VAL CA C 61.572 0.20 1 416 103 63 VAL CB C 32.795 0.20 1 417 103 63 VAL N N 118.546 0.20 1 418 104 64 GLU H H 8.221 0.02 1 419 104 64 GLU HA H 4.902 0.02 1 420 104 64 GLU HB2 H 2.012 0.02 2 421 104 64 GLU HB3 H 2.012 0.02 2 422 104 64 GLU C C 176.561 0.20 1 423 104 64 GLU CA C 56.008 0.20 1 424 104 64 GLU CB C 30.934 0.20 1 425 104 64 GLU N N 123.499 0.20 1 426 105 65 VAL H H 9.059 0.02 1 427 105 65 VAL HA H 5.281 0.02 1 428 105 65 VAL HB H 1.906 0.02 1 429 105 65 VAL C C 174.123 0.20 1 430 105 65 VAL CA C 58.429 0.20 1 431 105 65 VAL CB C 36.257 0.20 1 432 105 65 VAL N N 115.028 0.20 1 433 106 66 ILE H H 8.542 0.02 1 434 106 66 ILE HA H 4.740 0.02 1 435 106 66 ILE HB H 1.500 0.02 1 436 106 66 ILE C C 176.517 0.20 1 437 106 66 ILE CA C 61.074 0.20 1 438 106 66 ILE CB C 41.136 0.20 1 439 106 66 ILE N N 120.436 0.20 1 440 107 67 ILE H H 8.900 0.02 1 441 107 67 ILE HA H 5.166 0.02 1 442 107 67 ILE HB H 1.854 0.02 1 443 107 67 ILE C C 174.160 0.20 1 444 107 67 ILE CA C 58.491 0.20 1 445 107 67 ILE CB C 41.978 0.20 1 446 107 67 ILE N N 122.376 0.20 1 447 108 68 GLU H H 7.771 0.02 1 448 108 68 GLU HA H 5.776 0.02 1 449 108 68 GLU HB2 H 2.024 0.02 2 450 108 68 GLU HB3 H 2.024 0.02 2 451 108 68 GLU C C 176.952 0.20 1 452 108 68 GLU CA C 54.277 0.20 1 453 108 68 GLU CB C 33.038 0.20 1 454 108 68 GLU N N 119.680 0.20 1 455 109 69 GLY H H 9.055 0.02 1 456 109 69 GLY HA2 H 4.782 0.02 2 457 109 69 GLY HA3 H 3.927 0.02 2 458 109 69 GLY C C 170.380 0.20 1 459 109 69 GLY CA C 46.658 0.20 1 460 109 69 GLY N N 112.326 0.20 1 461 110 70 GLY H H 7.071 0.02 1 462 110 70 GLY HA2 H 3.905 0.02 2 463 110 70 GLY HA3 H 3.732 0.02 2 464 110 70 GLY C C 170.712 0.20 1 465 110 70 GLY CA C 45.186 0.20 1 466 110 70 GLY N N 109.322 0.20 1 467 111 71 LEU H H 8.525 0.02 1 468 111 71 LEU HA H 4.551 0.02 1 469 111 71 LEU HB2 H 1.785 0.02 2 470 111 71 LEU HB3 H 1.442 0.02 2 471 111 71 LEU C C 175.855 0.20 1 472 111 71 LEU CA C 54.329 0.20 1 473 111 71 LEU CB C 43.779 0.20 1 474 111 71 LEU N N 122.722 0.20 1 475 112 72 ALA H H 8.964 0.02 1 476 112 72 ALA CA C 50.062 0.20 1 477 112 72 ALA CB C 17.754 0.20 1 478 112 72 ALA N N 130.953 0.20 1 479 113 73 PRO HA H 4.323 0.02 1 480 113 73 PRO HB2 H 2.303 0.02 2 481 113 73 PRO HB3 H 1.911 0.02 2 482 113 73 PRO C C 178.255 0.20 1 483 113 73 PRO CA C 64.164 0.20 1 484 113 73 PRO CB C 31.535 0.20 1 485 114 74 GLY H H 8.734 0.02 1 486 114 74 GLY HA2 H 4.169 0.02 2 487 114 74 GLY HA3 H 3.753 0.02 2 488 114 74 GLY C C 174.270 0.20 1 489 114 74 GLY CA C 45.503 0.20 1 490 114 74 GLY N N 112.086 0.20 1 491 115 75 GLU H H 7.910 0.02 1 492 115 75 GLU HA H 4.580 0.02 1 493 115 75 GLU HB2 H 2.183 0.02 2 494 115 75 GLU HB3 H 2.183 0.02 2 495 115 75 GLU C C 176.000 0.20 1 496 115 75 GLU CA C 55.978 0.20 1 497 115 75 GLU CB C 31.606 0.20 1 498 115 75 GLU N N 118.978 0.20 1 499 116 76 ASP H H 8.410 0.02 1 500 116 76 ASP HA H 4.806 0.02 1 501 116 76 ASP HB2 H 2.814 0.02 2 502 116 76 ASP HB3 H 2.814 0.02 2 503 116 76 ASP C C 176.218 0.20 1 504 116 76 ASP CA C 54.055 0.20 1 505 116 76 ASP CB C 41.646 0.20 1 506 116 76 ASP N N 117.916 0.20 1 507 117 77 THR H H 7.281 0.02 1 508 117 77 THR HA H 3.897 0.02 1 509 117 77 THR C C 172.265 0.20 1 510 117 77 THR CA C 62.037 0.20 1 511 117 77 THR CB C 71.554 0.20 1 512 117 77 THR N N 114.858 0.20 1 513 118 78 PHE H H 9.627 0.02 1 514 118 78 PHE HA H 4.247 0.02 1 515 118 78 PHE HB2 H 3.239 0.02 2 516 118 78 PHE HB3 H 2.711 0.02 2 517 118 78 PHE C C 174.237 0.20 1 518 118 78 PHE CA C 58.382 0.20 1 519 118 78 PHE CB C 40.551 0.20 1 520 118 78 PHE N N 130.369 0.20 1 521 119 79 LYS H H 8.333 0.02 1 522 119 79 LYS HA H 4.849 0.02 1 523 119 79 LYS HB2 H 1.812 0.02 2 524 119 79 LYS HB3 H 1.812 0.02 2 525 119 79 LYS C C 175.412 0.20 1 526 119 79 LYS CA C 55.324 0.20 1 527 119 79 LYS CB C 31.036 0.20 1 528 119 79 LYS N N 129.748 0.20 1 529 120 80 ALA H H 8.807 0.02 1 530 120 80 ALA HA H 4.825 0.02 1 531 120 80 ALA HB H 1.584 0.02 1 532 120 80 ALA C C 176.120 0.20 1 533 120 80 ALA CA C 51.486 0.20 1 534 120 80 ALA CB C 19.765 0.20 1 535 120 80 ALA N N 129.689 0.20 1 536 121 81 ARG H H 9.862 0.02 1 537 121 81 ARG HA H 4.570 0.02 1 538 121 81 ARG HB2 H 1.999 0.02 2 539 121 81 ARG HB3 H 1.999 0.02 2 540 121 81 ARG C C 176.751 0.20 1 541 121 81 ARG CA C 57.628 0.20 1 542 121 81 ARG CB C 31.605 0.20 1 543 121 81 ARG N N 125.129 0.20 1 544 122 82 THR H H 7.945 0.02 1 545 122 82 THR C C 172.025 0.20 1 546 122 82 THR CA C 60.272 0.20 1 547 122 82 THR CB C 72.242 0.20 1 548 122 82 THR N N 109.651 0.20 1 549 123 83 LEU H H 8.176 0.02 1 550 123 83 LEU HA H 4.680 0.02 1 551 123 83 LEU HB2 H 0.480 0.02 2 552 123 83 LEU HB3 H 0.480 0.02 2 553 123 83 LEU C C 173.790 0.20 1 554 123 83 LEU CA C 55.374 0.20 1 555 123 83 LEU CB C 43.931 0.20 1 556 123 83 LEU N N 123.162 0.20 1 557 124 84 MET H H 8.696 0.02 1 558 124 84 MET HA H 4.839 0.02 1 559 124 84 MET HB2 H 2.044 0.02 2 560 124 84 MET HB3 H 2.044 0.02 2 561 124 84 MET C C 175.170 0.20 1 562 124 84 MET CA C 54.281 0.20 1 563 124 84 MET CB C 35.950 0.20 1 564 124 84 MET N N 124.411 0.20 1 565 125 85 THR H H 8.643 0.02 1 566 125 85 THR C C 174.232 0.20 1 567 125 85 THR CA C 60.448 0.20 1 568 125 85 THR CB C 69.845 0.20 1 569 125 85 THR N N 113.035 0.20 1 570 126 86 LYS H H 8.401 0.02 1 571 126 86 LYS HA H 4.380 0.02 1 572 126 86 LYS HB2 H 1.791 0.02 2 573 126 86 LYS HB3 H 1.561 0.02 2 574 126 86 LYS C C 175.843 0.20 1 575 126 86 LYS CA C 56.029 0.20 1 576 126 86 LYS CB C 33.444 0.20 1 577 126 86 LYS N N 123.209 0.20 1 578 127 87 CYS H H 8.554 0.02 1 579 127 87 CYS C C 172.849 0.20 1 580 127 87 CYS CA C 56.587 0.20 1 581 127 87 CYS CB C 27.491 0.20 1 582 127 87 CYS N N 123.912 0.20 1 583 128 88 PRO HA H 4.465 0.02 1 584 128 88 PRO HB2 H 2.319 0.02 2 585 128 88 PRO HB3 H 1.914 0.02 2 586 128 88 PRO C C 176.983 0.20 1 587 128 88 PRO CA C 63.530 0.20 1 588 128 88 PRO CB C 31.983 0.20 1 589 129 89 SER H H 8.492 0.02 1 590 129 89 SER HA H 3.854 0.02 1 591 129 89 SER C C 174.873 0.20 1 592 129 89 SER CA C 58.722 0.20 1 593 129 89 SER CB C 64.093 0.20 1 594 129 89 SER N N 116.638 0.20 1 595 130 90 LYS H H 8.346 0.02 1 596 130 90 LYS HA H 4.217 0.02 1 597 130 90 LYS HB2 H 1.656 0.02 2 598 130 90 LYS HB3 H 1.656 0.02 2 599 130 90 LYS C C 176.284 0.20 1 600 130 90 LYS CA C 56.819 0.20 1 601 130 90 LYS CB C 32.793 0.20 1 602 130 90 LYS N N 122.993 0.20 1 603 131 91 TYR H H 8.102 0.02 1 604 131 91 TYR HA H 4.541 0.02 1 605 131 91 TYR HB2 H 2.971 0.02 2 606 131 91 TYR HB3 H 2.971 0.02 2 607 131 91 TYR C C 175.756 0.20 1 608 131 91 TYR CA C 58.058 0.20 1 609 131 91 TYR CB C 38.685 0.20 1 610 131 91 TYR N N 120.396 0.20 1 611 132 92 GLN H H 8.110 0.02 1 612 132 92 GLN HA H 4.272 0.02 1 613 132 92 GLN HB2 H 1.993 0.02 2 614 132 92 GLN HB3 H 1.993 0.02 2 615 132 92 GLN HE21 H 7.541 0.02 2 616 132 92 GLN HE22 H 6.864 0.02 2 617 132 92 GLN C C 175.570 0.20 1 618 132 92 GLN CA C 55.908 0.20 1 619 132 92 GLN CB C 29.604 0.20 1 620 132 92 GLN N N 122.429 0.20 1 621 132 92 GLN NE2 N 112.486 0.20 1 622 133 93 LYS H H 8.291 0.02 1 623 133 93 LYS HA H 4.208 0.02 1 624 133 93 LYS HB2 H 1.790 0.02 2 625 133 93 LYS HB3 H 1.790 0.02 2 626 133 93 LYS C C 176.600 0.20 1 627 133 93 LYS CA C 56.754 0.20 1 628 133 93 LYS CB C 33.029 0.20 1 629 133 93 LYS N N 122.832 0.20 1 630 134 94 GLU H H 8.475 0.02 1 631 134 94 GLU HA H 4.249 0.02 1 632 134 94 GLU HB2 H 1.951 0.02 2 633 134 94 GLU HB3 H 1.951 0.02 2 634 134 94 GLU C C 176.200 0.20 1 635 134 94 GLU CA C 56.718 0.20 1 636 134 94 GLU CB C 29.979 0.20 1 637 134 94 GLU N N 121.587 0.20 1 638 135 95 ASN H H 8.486 0.02 1 639 135 95 ASN HA H 4.702 0.02 1 640 135 95 ASN HB2 H 2.775 0.02 2 641 135 95 ASN HB3 H 2.775 0.02 2 642 135 95 ASN HD21 H 7.593 0.02 2 643 135 95 ASN HD22 H 6.902 0.02 2 644 135 95 ASN C C 175.021 0.20 1 645 135 95 ASN CA C 53.379 0.20 1 646 135 95 ASN CB C 38.925 0.20 1 647 135 95 ASN N N 120.253 0.20 1 648 135 95 ASN ND2 N 113.043 0.20 1 649 136 96 ARG H H 8.384 0.02 1 650 136 96 ARG HA H 4.374 0.02 1 651 136 96 ARG HB2 H 1.871 0.02 2 652 136 96 ARG HB3 H 1.871 0.02 2 653 136 96 ARG C C 175.815 0.20 1 654 136 96 ARG CA C 56.203 0.20 1 655 136 96 ARG CB C 30.631 0.20 1 656 136 96 ARG N N 122.254 0.20 1 657 137 97 GLY H H 8.072 0.02 1 658 137 97 GLY CA C 46.210 0.20 1 659 137 97 GLY N N 116.059 0.20 1 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $DvR115.012 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Iz _T1_value_units s-1 _Mol_system_component_name dvCcmE' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 4 ALA N 1.0375 0.0234 2 5 THR N 1.1796 0.0206 3 7 GLN N 1.4314 0.0148 4 8 ASP N 1.4721 0.0143 5 9 LYS N 1.4801 0.0175 6 10 LEU N 1.5533 0.0124 7 11 HIS N 1.3417 0.0353 8 12 THR N 1.3420 0.0255 9 13 VAL N 1.5412 0.0263 10 15 LEU N 1.5225 0.0258 11 16 PHE N 1.4750 0.0255 12 17 GLY N 1.6021 0.0178 13 18 THR N 1.5219 0.0226 14 19 VAL N 1.5157 0.0256 15 20 ALA N 1.4546 0.0211 16 21 ALA N 1.4925 0.0213 17 22 ASP N 1.4108 0.0151 18 23 GLY N 1.3113 0.0291 19 24 LEU N 1.3286 0.0230 20 25 THR N 1.4259 0.0300 21 26 MET N 1.3833 0.0236 22 27 LEU N 1.5070 0.0244 23 28 ASP N 1.3163 0.0203 24 29 GLY N 1.2016 0.0300 25 30 ALA N 1.0234 0.0138 26 32 GLY N 1.3875 0.0166 27 33 VAL N 1.5786 0.0308 28 35 PHE N 1.5179 0.0316 29 36 ARG N 1.3897 0.0369 30 37 LEU N 1.4272 0.0313 31 38 GLU N 1.5247 0.0297 32 40 LYS N 1.5909 0.0188 33 42 ASN N 1.4323 0.0158 34 43 THR N 1.4511 0.0264 35 44 SER N 1.4378 0.0248 36 45 LYS N 1.4708 0.0186 37 46 THR N 1.4514 0.0244 38 47 VAL N 1.4973 0.0251 39 48 TRP N 1.4068 0.0243 40 49 VAL N 1.4096 0.0337 41 50 LEU N 1.4916 0.0262 42 51 TYR N 1.5147 0.0332 43 52 LYS N 1.4452 0.0276 44 53 GLY N 1.2629 0.0184 45 54 ALA N 1.3674 0.0204 46 57 ASP N 1.2707 0.0458 47 58 THR N 1.3523 0.0280 48 59 PHE N 1.6124 0.0220 49 60 LYS N 1.5445 0.0255 50 62 GLY N 1.4009 0.0358 51 63 VAL N 1.6053 0.0193 52 64 GLU N 1.4820 0.0276 53 65 VAL N 1.6324 0.0303 54 66 ILE N 1.5828 0.0326 55 67 ILE N 1.5586 0.0289 56 68 GLU N 1.5435 0.0297 57 69 GLY N 1.5304 0.0242 58 70 GLY N 1.5698 0.0179 59 71 LEU N 1.4907 0.0216 60 72 ALA N 1.5720 0.0181 61 74 GLY N 1.2439 0.0375 62 75 GLU N 1.3977 0.0162 63 77 THR N 1.1998 0.0160 64 78 PHE N 1.4652 0.0312 65 79 LYS N 1.4396 0.0246 66 80 ALA N 1.4855 0.0258 67 81 ARG N 1.5694 0.0386 68 82 THR N 1.5084 0.0222 69 83 LEU N 1.5267 0.0259 70 84 MET N 1.5382 0.0275 71 85 THR N 1.4164 0.0209 72 86 LYS N 1.4694 0.0249 73 87 CYS N 1.4044 0.0472 74 89 SER N 1.3907 0.0320 75 90 LYS N 1.3281 0.0299 76 91 TYR N 1.5170 0.0140 77 92 GLN N 1.4880 0.0170 78 93 LYS N 1.3569 0.0154 79 94 GLU N 1.4005 0.0126 80 95 ASN N 1.2237 0.0179 81 96 ARG N 0.9750 0.0235 82 97 GLY N 0.7515 0.0121 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $DvR115.012 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type I(+,-) _T2_value_units s-1 _Mol_system_component_name dvCcmE' _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 4 ALA N 2.7027 0.0109 . . 2 5 THR N 3.2934 0.0082 . . 3 7 GLN N 3.7036 0.0073 . . 4 8 ASP N 4.1683 0.0090 . . 5 9 LYS N 4.5845 0.0099 . . 6 10 LEU N 4.9687 0.0092 . . 7 11 HIS N 6.1187 0.0342 . . 8 12 THR N 7.2349 0.0262 . . 9 13 VAL N 9.0818 0.0373 . . 10 15 LEU N 9.1282 0.0391 . . 11 16 PHE N 10.1233 0.0329 . . 12 17 GLY N 9.2877 0.0292 . . 13 18 THR N 9.5626 0.0356 . . 14 19 VAL N 10.3619 0.0451 . . 15 20 ALA N 13.2477 0.0646 . . 16 21 ALA N 9.0995 0.0267 . . 17 22 ASP N 8.3197 0.0179 . . 18 23 GLY N 9.0556 0.0417 . . 19 24 LEU N 9.6700 0.0327 . . 20 25 THR N 9.8578 0.0503 . . 21 26 MET N 8.7188 0.0297 . . 22 27 LEU N 8.2801 0.0292 . . 23 28 ASP N 7.4510 0.0197 . . 24 29 GLY N 5.8623 0.0234 . . 25 30 ALA N 4.4118 0.0081 . . 26 32 GLY N 8.1362 0.0222 . . 27 33 VAL N 10.9791 0.0468 . . 28 35 PHE N 11.4291 0.0599 . . 29 36 ARG N 10.7951 0.0739 . . 30 37 LEU N 11.8037 0.0657 . . 31 38 GLU N 10.2143 0.0469 . . 32 40 LYS N 7.8177 0.0204 . . 33 42 ASN N 8.2863 0.0219 . . 34 43 THR N 7.9032 0.0250 . . 35 44 SER N 8.5193 0.0321 . . 36 45 LYS N 8.1875 0.0206 . . 37 46 THR N 8.7085 0.0293 . . 38 47 VAL N 10.5624 0.0383 . . 39 48 TRP N 9.4793 0.0331 . . 40 49 VAL N 10.9051 0.0516 . . 41 50 LEU N 10.1210 0.0434 . . 42 51 TYR N 11.5412 0.0601 . . 43 52 LYS N 9.0926 0.0410 . . 44 53 GLY N 6.8332 0.0178 . . 45 54 ALA N 9.2838 0.0278 . . 46 57 ASP N 9.0426 0.0671 . . 47 58 THR N 10.5300 0.0490 . . 48 59 PHE N 9.7914 0.0344 . . 49 60 LYS N 9.0735 0.0309 . . 50 62 GLY N 10.6262 0.0614 . . 51 63 VAL N 11.6715 0.0358 . . 52 64 GLU N 10.4921 0.0453 . . 53 65 VAL N 9.8537 0.0495 . . 54 66 ILE N 9.8709 0.0477 . . 55 67 ILE N 10.2042 0.0465 . . 56 68 GLU N 10.1844 0.0464 . . 57 69 GLY N 9.6420 0.0479 . . 58 70 GLY N 9.4459 0.0280 . . 59 71 LEU N 8.6833 0.0252 . . 60 72 ALA N 9.5337 0.0267 . . 61 74 GLY N 7.0500 0.0346 . . 62 75 GLU N 10.3167 0.0262 . . 63 77 THR N 8.4920 0.0232 . . 64 78 PHE N 11.3647 0.0547 . . 65 79 LYS N 11.4487 0.0415 . . 66 80 ALA N 11.0923 0.0461 . . 67 81 ARG N 9.2199 0.0513 . . 68 82 THR N 8.8147 0.0348 . . 69 83 LEU N 9.4715 0.0363 . . 70 84 MET N 9.5544 0.0397 . . 71 85 THR N 8.8841 0.0271 . . 72 86 LYS N 8.9284 0.0327 . . 73 87 CYS N 6.4114 0.0472 . . 74 89 SER N 4.8123 0.0230 . . 75 90 LYS N 4.2609 0.0200 . . 76 91 TYR N 4.1431 0.0091 . . 77 92 GLN N 3.5084 0.0097 . . 78 93 LYS N 3.3040 0.0077 . . 79 94 GLU N 2.9100 0.0061 . . 80 95 ASN N 3.4998 0.0082 . . 81 96 ARG N 2.2011 0.0081 . . 82 97 GLY N 1.7022 0.0024 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '2D 1H-15N hetNOE' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name dvCcmE' _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 1 _NOE_reference_description 'HetNOEs computed from the ratio of H-N peak intensities for "ON" to "OFF" spectra' _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 4 ALA -0.7527 -0.0162 5 THR -0.3165 -0.0107 7 GLN -0.0712 -0.0081 8 ASP 0.1654 0.0087 9 LYS 0.2444 0.0102 10 LEU 0.2000 0.0086 11 HIS 0.3655 0.0187 12 THR 0.4944 0.0156 13 VAL 0.6924 0.0191 15 LEU 0.8319 0.0198 16 PHE 0.7571 0.0162 17 GLY 0.7337 0.0144 18 THR 0.7337 0.0160 19 VAL 0.7685 0.0181 20 ALA 0.7917 0.0206 21 ALA 0.7306 0.0130 22 ASP 0.6722 0.0117 23 GLY 0.7641 0.0208 24 LEU 0.7003 0.0144 25 THR 0.7707 0.0209 26 MET 0.7490 0.0166 27 LEU 0.5586 0.0156 28 ASP 0.5197 0.0116 29 GLY 0.4897 0.0151 30 ALA -0.1518 -0.0085 32 GLY 0.5467 0.0133 33 VAL 0.7862 0.0181 35 PHE 0.7889 0.0190 36 ARG 0.7528 0.0232 37 LEU 0.7944 0.0208 38 GLU 0.7781 0.0182 40 LYS 0.5642 0.0109 42 ASN 0.5530 0.0120 43 THR 0.5730 0.0123 44 SER 0.6178 0.0142 45 LYS 0.6206 0.0119 46 THR 0.6157 0.0149 47 VAL 0.7306 0.0169 48 TRP 0.6494 0.0142 49 VAL 0.8063 0.0204 50 LEU 0.7649 0.0189 51 TYR 0.7640 0.0201 52 LYS 0.7827 0.0201 53 GLY 0.4981 0.0143 54 ALA 0.7643 0.0144 57 ASP 0.6947 0.0238 58 THR 0.7287 0.0187 59 PHE 0.7290 0.0143 60 LYS 0.7526 0.0163 62 GLY 0.7258 0.0202 63 VAL 0.7652 0.0176 64 GLU 0.7448 0.0173 65 VAL 0.7737 0.0226 66 ILE 0.7303 0.0197 67 ILE 0.7504 0.0205 68 GLU 0.7946 0.0197 69 GLY 0.8068 0.0200 70 GLY 0.7306 0.0129 71 LEU 0.6814 0.0122 72 ALA 0.5400 0.0139 74 GLY 0.5606 0.0183 75 GLU 0.6854 0.0131 77 THR 0.5698 0.0143 78 PHE 0.7392 0.0203 79 LYS 0.7707 0.0169 80 ALA 0.8106 0.0198 81 ARG 0.7405 0.0217 82 THR 0.7501 0.0158 83 LEU 0.8164 0.0183 84 MET 0.7294 0.0182 85 THR 0.7467 0.0143 86 LYS 0.5645 0.0133 87 CYS 0.4398 0.0199 89 SER 0.3078 0.0153 90 LYS 0.0917 0.0125 91 TYR 0.1425 0.0091 92 GLN 0.0088 0.0099 93 LYS -0.0975 -0.0082 94 GLU -0.2081 -0.0077 95 ASN -0.3203 -0.0084 96 ARG -1.1161 -0.0157 97 GLY -2.0934 -0.0184 stop_ save_