data_19088 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone chemical shift assignment of Rv2140c, a phosphatidylethanolamine binding protein from Mycobacterium tuberculosis ; _BMRB_accession_number 19088 _BMRB_flat_file_name bmr19088.str _Entry_type original _Submission_date 2013-03-13 _Accession_date 2013-03-13 _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 Eulenberg Georg G. . 2 Higman Victoria V.A. . 3 Diehl Anne A. . 4 Wilmanns Matthias M. . 5 Holton Simon S.J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 155 "13C chemical shifts" 308 "15N chemical shifts" 155 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-10-29 update BMRB 'update entry citation' 2013-08-14 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural and biochemical characterization of Rv2140c, a phosphatidylethanolamine-binding protein from Mycobacterium tuberculosis.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23907008 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Eulenburg Georg . . 2 Higman Victoria A. . 3 Diehl Anne . . 4 Wilmanns Matthias . . 5 Holton Simon J. . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_name_full 'FEBS letters' _Journal_volume 587 _Journal_issue 18 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2936 _Page_last 2942 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Rv2140c _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Rv2140c $Rv2140c stop_ _System_molecular_weight 18603.878 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Rv2140c _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Rv2140c _Molecular_mass 18603.878 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 176 _Mol_residue_sequence ; MATSPDPYAALPKLPSFSLT STSITDGQPLATPQVSGIMG AGGADASPQLRWSGFPSETR SFAVTVYDPDAPTLSGFWHW AVANLPANVTELPEGVGDGR ELPGGALTLVNDAGMRRYVG AAPPPGHGVHRYYVAVHAVK VEKLDLPEDASPAYLGFNLF QHAIARAVIFGTYEQR ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 THR 4 SER 5 PRO 6 ASP 7 PRO 8 TYR 9 ALA 10 ALA 11 LEU 12 PRO 13 LYS 14 LEU 15 PRO 16 SER 17 PHE 18 SER 19 LEU 20 THR 21 SER 22 THR 23 SER 24 ILE 25 THR 26 ASP 27 GLY 28 GLN 29 PRO 30 LEU 31 ALA 32 THR 33 PRO 34 GLN 35 VAL 36 SER 37 GLY 38 ILE 39 MET 40 GLY 41 ALA 42 GLY 43 GLY 44 ALA 45 ASP 46 ALA 47 SER 48 PRO 49 GLN 50 LEU 51 ARG 52 TRP 53 SER 54 GLY 55 PHE 56 PRO 57 SER 58 GLU 59 THR 60 ARG 61 SER 62 PHE 63 ALA 64 VAL 65 THR 66 VAL 67 TYR 68 ASP 69 PRO 70 ASP 71 ALA 72 PRO 73 THR 74 LEU 75 SER 76 GLY 77 PHE 78 TRP 79 HIS 80 TRP 81 ALA 82 VAL 83 ALA 84 ASN 85 LEU 86 PRO 87 ALA 88 ASN 89 VAL 90 THR 91 GLU 92 LEU 93 PRO 94 GLU 95 GLY 96 VAL 97 GLY 98 ASP 99 GLY 100 ARG 101 GLU 102 LEU 103 PRO 104 GLY 105 GLY 106 ALA 107 LEU 108 THR 109 LEU 110 VAL 111 ASN 112 ASP 113 ALA 114 GLY 115 MET 116 ARG 117 ARG 118 TYR 119 VAL 120 GLY 121 ALA 122 ALA 123 PRO 124 PRO 125 PRO 126 GLY 127 HIS 128 GLY 129 VAL 130 HIS 131 ARG 132 TYR 133 TYR 134 VAL 135 ALA 136 VAL 137 HIS 138 ALA 139 VAL 140 LYS 141 VAL 142 GLU 143 LYS 144 LEU 145 ASP 146 LEU 147 PRO 148 GLU 149 ASP 150 ALA 151 SER 152 PRO 153 ALA 154 TYR 155 LEU 156 GLY 157 PHE 158 ASN 159 LEU 160 PHE 161 GLN 162 HIS 163 ALA 164 ILE 165 ALA 166 ARG 167 ALA 168 VAL 169 ILE 170 PHE 171 GLY 172 THR 173 TYR 174 GLU 175 GLN 176 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 PDB 4BEG "Structure Of Rv2140c, A Phosphatidyl-ethanolamine Binding Protein From Mycobacterium Tuberculosis In Complex With Sulphate" 100.00 178 99.43 99.43 4.49e-122 DBJ BAH26435 "hypothetical protein JTY_2151 [Mycobacterium bovis BCG str. Tokyo 172]" 100.00 176 99.43 99.43 4.47e-122 DBJ BAL66151 "hypothetical protein ERDMAN_2358 [Mycobacterium tuberculosis str. Erdman = ATCC 35801]" 100.00 176 99.43 99.43 4.47e-122 DBJ BAQ06208 "hypothetical protein KURONO_2412 [Mycobacterium tuberculosis str. Kurono]" 100.00 176 99.43 99.43 4.47e-122 DBJ GAA45837 "hypothetical protein NCGM2209_2464 [Mycobacterium tuberculosis NCGM2209]" 100.00 176 99.43 99.43 4.47e-122 EMBL CAL72145 "Conserved hypothetical protein TB18.6 [Mycobacterium bovis BCG str. Pasteur 1173P2]" 100.00 176 99.43 99.43 4.47e-122 EMBL CCC27222 "conserved hypothetical protein TB18.6 [Mycobacterium africanum GM041182]" 100.00 176 99.43 99.43 4.47e-122 EMBL CCC44496 "conserved hypothetical protein TB18.6 [Mycobacterium canettii CIPT 140010059]" 100.00 176 99.43 99.43 4.47e-122 EMBL CCC64734 "conserved hypothetical protein TB18.6 [Mycobacterium bovis BCG str. Moreau RDJ]" 100.00 176 99.43 99.43 4.47e-122 EMBL CCE37614 "TB18.6 [Mycobacterium tuberculosis UT205]" 100.00 176 99.43 99.43 4.47e-122 GB AAK46482 "conserved hypothetical protein [Mycobacterium tuberculosis CDC1551]" 100.00 176 99.43 99.43 4.47e-122 GB ABQ73916 "conserved hypothetical protein [Mycobacterium tuberculosis H37Ra]" 100.00 176 99.43 99.43 4.47e-122 GB ABR06501 "conserved hypothetical protein TB18.6 [Mycobacterium tuberculosis F11]" 100.00 176 99.43 99.43 4.47e-122 GB ACT24902 "conserved hypothetical protein [Mycobacterium tuberculosis KZN 1435]" 100.00 176 99.43 99.43 4.47e-122 GB AEB03982 "conserved hypothetical protein [Mycobacterium tuberculosis KZN 4207]" 100.00 176 99.43 99.43 4.47e-122 REF NP_216656 "hypothetical protein Rv2140c [Mycobacterium tuberculosis H37Rv]" 100.00 176 99.43 99.43 4.47e-122 REF NP_855813 "hypothetical protein Mb2164c [Mycobacterium bovis AF2122/97]" 100.00 176 99.43 99.43 4.47e-122 REF WP_003411119 "MULTISPECIES: hypothetical protein [Mycobacterium]" 100.00 176 99.43 99.43 4.47e-122 REF WP_003903767 "hypothetical protein [Mycobacterium tuberculosis]" 100.00 176 98.86 98.86 4.49e-121 REF WP_003904790 "hypothetical protein [Mycobacterium tuberculosis]" 100.00 176 98.30 98.86 1.76e-120 SP P67227 "RecName: Full=UPF0098 protein Mb2164c" 100.00 176 99.43 99.43 4.47e-122 SP P9WFN0 "RecName: Full=UPF0098 protein MT2198" 100.00 176 99.43 99.43 4.47e-122 SP P9WFN1 "RecName: Full=UPF0098 protein Rv2140c" 100.00 176 99.43 99.43 4.47e-122 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $Rv2140c 'Mycobacterium tuberculosis' 1773 Bacteria . Mycobacterium tuberculosis H37RV 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 $Rv2140c 'recombinant technology' 'Escherichia coli' Escherichia coli 'BL21 (DE3)' pETM-11 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Rv2140c_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Rv2140c 0.36 mM '[[U-95% 13C; U-95% 15N]]' 'Sodium Chloride' 50.00 mM 'natural abundance' 'Phophate buffer' 20.00 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name ANALYSIS _Version 2.1 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'resonance assignment' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_XWIN-NMR _Saveframe_category software _Name XWIN-NMR _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'data acquisition' 'data processing' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_750 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details 'standard configuration with triple resonance cryogenic probe equipped with self-shielded single axis gradient coils' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $Rv2140c_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $Rv2140c_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $Rv2140c_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $Rv2140c_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $Rv2140c_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_CondSet1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.000 . pH temperature 300 . 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 0.0 internal direct . . . 1 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCO' '3D HN(CA)CO' stop_ loop_ _Sample_label $Rv2140c_1 stop_ _Sample_conditions_label $CondSet1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Rv2140c _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 2 2 ALA C C 177.510 0.1 1 2 3 3 THR H H 8.102 0.01 1 3 3 3 THR C C 174.518 0.1 1 4 3 3 THR CA C 61.673 0.1 1 5 3 3 THR N N 112.548 0.1 1 6 4 4 SER H H 8.171 0.01 1 7 4 4 SER CA C 56.559 0.1 1 8 4 4 SER N N 119.314 0.1 1 9 5 5 PRO C C 176.284 0.1 1 10 6 6 ASP H H 8.284 0.01 1 11 6 6 ASP CA C 51.079 0.1 1 12 6 6 ASP N N 122.553 0.1 1 13 7 7 PRO C C 177.219 0.1 1 14 8 8 TYR H H 8.375 0.01 1 15 8 8 TYR C C 177.464 0.1 1 16 8 8 TYR CA C 60.890 0.1 1 17 8 8 TYR N N 116.393 0.1 1 18 9 9 ALA H H 7.598 0.01 1 19 9 9 ALA C C 177.933 0.1 1 20 9 9 ALA CA C 55.311 0.1 1 21 9 9 ALA N N 123.994 0.1 1 22 10 10 ALA H H 7.746 0.01 1 23 10 10 ALA C C 177.084 0.1 1 24 10 10 ALA CA C 51.783 0.1 1 25 10 10 ALA N N 116.840 0.1 1 26 11 11 LEU H H 7.386 0.01 1 27 11 11 LEU CA C 53.638 0.1 1 28 11 11 LEU N N 121.721 0.1 1 29 12 12 PRO C C 176.548 0.1 1 30 13 13 LYS H H 8.724 0.01 1 31 13 13 LYS C C 175.995 0.1 1 32 13 13 LYS CA C 56.313 0.1 1 33 13 13 LYS N N 125.595 0.1 1 34 14 14 LEU H H 7.786 0.01 1 35 14 14 LEU CA C 51.562 0.1 1 36 14 14 LEU N N 125.159 0.1 1 37 15 15 PRO C C 174.793 0.1 1 38 16 16 SER H H 8.479 0.01 1 39 16 16 SER C C 175.199 0.1 1 40 16 16 SER CA C 55.661 0.1 1 41 16 16 SER N N 114.876 0.1 1 42 17 17 PHE H H 7.348 0.01 1 43 17 17 PHE C C 172.719 0.1 1 44 17 17 PHE CA C 56.203 0.1 1 45 17 17 PHE N N 114.474 0.1 1 46 18 18 SER H H 8.429 0.01 1 47 18 18 SER C C 172.742 0.1 1 48 18 18 SER CA C 59.376 0.1 1 49 18 18 SER N N 114.518 0.1 1 50 19 19 LEU H H 8.054 0.01 1 51 19 19 LEU C C 174.422 0.1 1 52 19 19 LEU CA C 53.869 0.1 1 53 19 19 LEU N N 127.612 0.1 1 54 20 20 THR H H 9.400 0.01 1 55 20 20 THR C C 172.303 0.1 1 56 20 20 THR CA C 59.343 0.1 1 57 20 20 THR N N 116.581 0.1 1 58 21 21 SER H H 8.422 0.01 1 59 21 21 SER C C 175.949 0.1 1 60 21 21 SER CA C 56.101 0.1 1 61 21 21 SER N N 111.940 0.1 1 62 22 22 THR H H 8.999 0.01 1 63 22 22 THR C C 174.634 0.1 1 64 22 22 THR CA C 62.991 0.1 1 65 22 22 THR N N 117.930 0.1 1 66 23 23 SER H H 8.602 0.01 1 67 23 23 SER C C 174.200 0.1 1 68 23 23 SER CA C 59.167 0.1 1 69 23 23 SER N N 116.468 0.1 1 70 24 24 ILE H H 7.561 0.01 1 71 24 24 ILE C C 174.409 0.1 1 72 24 24 ILE CA C 59.746 0.1 1 73 24 24 ILE N N 122.438 0.1 1 74 25 25 THR H H 8.861 0.01 1 75 25 25 THR C C 173.197 0.1 1 76 25 25 THR CA C 61.627 0.1 1 77 25 25 THR N N 124.709 0.1 1 78 26 26 ASP H H 8.610 0.01 1 79 26 26 ASP C C 177.293 0.1 1 80 26 26 ASP CA C 55.987 0.1 1 81 26 26 ASP N N 126.553 0.1 1 82 27 27 GLY H H 8.539 0.01 1 83 27 27 GLY C C 174.056 0.1 1 84 27 27 GLY CA C 44.789 0.1 1 85 27 27 GLY N N 113.474 0.1 1 86 28 28 GLN H H 8.360 0.01 1 87 28 28 GLN CA C 53.368 0.1 1 88 28 28 GLN N N 119.780 0.1 1 89 29 29 PRO C C 178.739 0.1 1 90 30 30 LEU H H 9.622 0.01 1 91 30 30 LEU C C 175.960 0.1 1 92 30 30 LEU CA C 54.709 0.1 1 93 30 30 LEU N N 123.812 0.1 1 94 31 31 ALA H H 9.965 0.01 1 95 31 31 ALA C C 177.824 0.1 1 96 31 31 ALA CA C 50.394 0.1 1 97 31 31 ALA N N 124.691 0.1 1 98 32 32 THR H H 8.270 0.01 1 99 32 32 THR CA C 67.411 0.1 1 100 32 32 THR N N 114.378 0.1 1 101 33 33 PRO C C 177.036 0.1 1 102 34 34 GLN H H 7.082 0.01 1 103 34 34 GLN C C 178.233 0.1 1 104 34 34 GLN CA C 57.651 0.1 1 105 34 34 GLN N N 110.925 0.1 1 106 35 35 VAL H H 7.757 0.01 1 107 35 35 VAL C C 174.785 0.1 1 108 35 35 VAL CA C 62.682 0.1 1 109 35 35 VAL N N 124.772 0.1 1 110 36 36 SER H H 8.974 0.01 1 111 36 36 SER C C 177.455 0.1 1 112 36 36 SER CA C 58.593 0.1 1 113 36 36 SER N N 119.607 0.1 1 114 37 37 GLY H H 8.830 0.01 1 115 37 37 GLY C C 177.176 0.1 1 116 37 37 GLY CA C 46.323 0.1 1 117 37 37 GLY N N 121.209 0.1 1 118 38 38 ILE H H 9.540 0.01 1 119 38 38 ILE C C 177.890 0.1 1 120 38 38 ILE CA C 65.198 0.1 1 121 38 38 ILE N N 129.403 0.1 1 122 39 39 MET H H 8.549 0.01 1 123 39 39 MET C C 177.166 0.1 1 124 39 39 MET CA C 54.940 0.1 1 125 39 39 MET N N 113.199 0.1 1 126 40 40 GLY H H 7.421 0.01 1 127 40 40 GLY C C 174.258 0.1 1 128 40 40 GLY CA C 47.055 0.1 1 129 40 40 GLY N N 104.819 0.1 1 130 41 41 ALA H H 7.012 0.01 1 131 41 41 ALA C C 177.312 0.1 1 132 41 41 ALA CA C 51.531 0.1 1 133 41 41 ALA N N 119.840 0.1 1 134 42 42 GLY H H 8.702 0.01 1 135 42 42 GLY C C 174.997 0.1 1 136 42 42 GLY CA C 45.701 0.1 1 137 42 42 GLY N N 107.212 0.1 1 138 43 43 GLY H H 6.795 0.01 1 139 43 43 GLY C C 172.186 0.1 1 140 43 43 GLY CA C 44.101 0.1 1 141 43 43 GLY N N 105.403 0.1 1 142 44 44 ALA H H 6.492 0.01 1 143 44 44 ALA C C 177.368 0.1 1 144 44 44 ALA CA C 51.053 0.1 1 145 44 44 ALA N N 117.996 0.1 1 146 45 45 ASP H H 8.976 0.01 1 147 45 45 ASP C C 172.594 0.1 1 148 45 45 ASP CA C 56.896 0.1 1 149 45 45 ASP N N 112.722 0.1 1 150 46 46 ALA H H 8.868 0.01 1 151 46 46 ALA C C 175.683 0.1 1 152 46 46 ALA CA C 50.087 0.1 1 153 46 46 ALA N N 120.447 0.1 1 154 47 47 SER H H 8.698 0.01 1 155 47 47 SER CA C 55.813 0.1 1 156 47 47 SER N N 124.223 0.1 1 157 48 48 PRO C C 175.994 0.1 1 158 49 49 GLN H H 8.385 0.01 1 159 49 49 GLN C C 175.704 0.1 1 160 49 49 GLN CA C 56.770 0.1 1 161 49 49 GLN N N 122.544 0.1 1 162 50 50 LEU H H 8.800 0.01 1 163 50 50 LEU C C 174.829 0.1 1 164 50 50 LEU CA C 54.189 0.1 1 165 50 50 LEU N N 125.684 0.1 1 166 51 51 ARG H H 8.846 0.01 1 167 51 51 ARG C C 174.238 0.1 1 168 51 51 ARG CA C 55.699 0.1 1 169 51 51 ARG N N 120.441 0.1 1 170 52 52 TRP H H 8.617 0.01 1 171 52 52 TRP C C 174.870 0.1 1 172 52 52 TRP CA C 55.292 0.1 1 173 52 52 TRP N N 124.810 0.1 1 174 53 53 SER H H 8.988 0.01 1 175 53 53 SER CA C 58.168 0.1 1 176 53 53 SER N N 109.675 0.1 1 177 54 54 GLY H H 7.823 0.01 1 178 54 54 GLY C C 174.522 0.1 1 179 54 54 GLY CA C 45.993 0.1 1 180 54 54 GLY N N 106.621 0.1 1 181 55 55 PHE H H 6.315 0.01 1 182 55 55 PHE CA C 52.102 0.1 1 183 55 55 PHE N N 116.223 0.1 1 184 57 57 SER C C 175.541 0.1 1 185 58 58 GLU H H 8.865 0.01 1 186 58 58 GLU C C 175.050 0.1 1 187 58 58 GLU CA C 57.541 0.1 1 188 58 58 GLU N N 119.161 0.1 1 189 59 59 THR H H 7.558 0.01 1 190 59 59 THR C C 174.564 0.1 1 191 59 59 THR CA C 66.821 0.1 1 192 59 59 THR N N 116.886 0.1 1 193 60 60 ARG H H 8.461 0.01 1 194 60 60 ARG C C 174.547 0.1 1 195 60 60 ARG CA C 54.790 0.1 1 196 60 60 ARG N N 123.738 0.1 1 197 61 61 SER H H 7.780 0.01 1 198 61 61 SER C C 171.619 0.1 1 199 61 61 SER CA C 58.518 0.1 1 200 61 61 SER N N 112.340 0.1 1 201 62 62 PHE H H 9.323 0.01 1 202 62 62 PHE C C 174.518 0.1 1 203 62 62 PHE CA C 56.497 0.1 1 204 62 62 PHE N N 113.685 0.1 1 205 63 63 ALA H H 8.440 0.01 1 206 63 63 ALA C C 176.252 0.1 1 207 63 63 ALA CA C 50.156 0.1 1 208 63 63 ALA N N 120.259 0.1 1 209 64 64 VAL H H 9.095 0.01 1 210 64 64 VAL C C 174.364 0.1 1 211 64 64 VAL CA C 60.862 0.1 1 212 64 64 VAL N N 123.820 0.1 1 213 65 65 THR H H 8.930 0.01 1 214 65 65 THR C C 174.365 0.1 1 215 65 65 THR CA C 58.858 0.1 1 216 65 65 THR N N 114.133 0.1 1 217 66 66 VAL H H 9.315 0.01 1 218 66 66 VAL C C 175.135 0.1 1 219 66 66 VAL CA C 62.012 0.1 1 220 66 66 VAL N N 118.138 0.1 1 221 67 67 TYR H H 9.522 0.01 1 222 67 67 TYR C C 172.486 0.1 1 223 67 67 TYR CA C 57.146 0.1 1 224 67 67 TYR N N 131.748 0.1 1 225 68 68 ASP H H 8.607 0.01 1 226 68 68 ASP CA C 48.862 0.1 1 227 68 68 ASP N N 127.108 0.1 1 228 69 69 PRO C C 176.275 0.1 1 229 70 70 ASP H H 8.498 0.01 1 230 70 70 ASP C C 175.343 0.1 1 231 70 70 ASP CA C 54.995 0.1 1 232 70 70 ASP N N 118.237 0.1 1 233 71 71 ALA H H 6.212 0.01 1 234 71 71 ALA CA C 49.909 0.1 1 235 71 71 ALA N N 123.958 0.1 1 236 72 72 PRO C C 174.380 0.1 1 237 73 73 THR H H 8.208 0.01 1 238 73 73 THR C C 175.145 0.1 1 239 73 73 THR CA C 62.651 0.1 1 240 73 73 THR N N 112.173 0.1 1 241 74 74 LEU H H 7.957 0.01 1 242 74 74 LEU C C 175.243 0.1 1 243 74 74 LEU CA C 60.860 0.1 1 244 74 74 LEU N N 117.457 0.1 1 245 75 75 SER H H 8.145 0.01 1 246 75 75 SER C C 177.991 0.1 1 247 75 75 SER CA C 56.717 0.1 1 248 75 75 SER N N 109.609 0.1 1 249 76 76 GLY H H 8.256 0.01 1 250 76 76 GLY C C 173.132 0.1 1 251 76 76 GLY CA C 46.266 0.1 1 252 76 76 GLY N N 117.753 0.1 1 253 77 77 PHE H H 7.748 0.01 1 254 77 77 PHE C C 174.379 0.1 1 255 77 77 PHE CA C 57.745 0.1 1 256 77 77 PHE N N 126.550 0.1 1 257 78 78 TRP H H 10.813 0.01 1 258 78 78 TRP C C 176.461 0.1 1 259 78 78 TRP CA C 57.345 0.1 1 260 78 78 TRP N N 130.592 0.1 1 261 79 79 HIS H H 9.315 0.01 1 262 79 79 HIS C C 175.392 0.1 1 263 79 79 HIS CA C 58.916 0.1 1 264 79 79 HIS N N 124.245 0.1 1 265 80 80 TRP H H 8.369 0.01 1 266 80 80 TRP C C 174.978 0.1 1 267 80 80 TRP CA C 54.739 0.1 1 268 80 80 TRP N N 119.720 0.1 1 269 81 81 ALA H H 8.264 0.01 1 270 81 81 ALA C C 172.632 0.1 1 271 81 81 ALA CA C 52.499 0.1 1 272 81 81 ALA N N 129.550 0.1 1 273 82 82 VAL H H 8.989 0.01 1 274 82 82 VAL C C 174.560 0.1 1 275 82 82 VAL CA C 60.106 0.1 1 276 82 82 VAL N N 124.406 0.1 1 277 83 83 ALA H H 9.393 0.01 1 278 83 83 ALA C C 175.281 0.1 1 279 83 83 ALA CA C 49.378 0.1 1 280 83 83 ALA N N 125.888 0.1 1 281 84 84 ASN H H 8.614 0.01 1 282 84 84 ASN C C 175.750 0.1 1 283 84 84 ASN CA C 53.572 0.1 1 284 84 84 ASN N N 113.744 0.1 1 285 85 85 LEU H H 8.470 0.01 1 286 85 85 LEU CA C 53.327 0.1 1 287 85 85 LEU N N 120.931 0.1 1 288 86 86 PRO C C 175.718 0.1 1 289 87 87 ALA H H 7.568 0.01 1 290 87 87 ALA C C 176.064 0.1 1 291 87 87 ALA CA C 53.407 0.1 1 292 87 87 ALA N N 118.461 0.1 1 293 88 88 ASN H H 7.608 0.01 1 294 88 88 ASN C C 175.331 0.1 1 295 88 88 ASN CA C 52.524 0.1 1 296 88 88 ASN N N 109.412 0.1 1 297 89 89 VAL H H 8.261 0.01 1 298 89 89 VAL C C 172.666 0.1 1 299 89 89 VAL CA C 62.937 0.1 1 300 89 89 VAL N N 126.253 0.1 1 301 90 90 THR H H 7.529 0.01 1 302 90 90 THR C C 171.348 0.1 1 303 90 90 THR CA C 58.372 0.1 1 304 90 90 THR N N 110.565 0.1 1 305 91 91 GLU H H 6.643 0.01 1 306 91 91 GLU C C 174.538 0.1 1 307 91 91 GLU CA C 54.266 0.1 1 308 91 91 GLU N N 115.810 0.1 1 309 92 92 LEU H H 9.146 0.01 1 310 92 92 LEU CA C 50.664 0.1 1 311 92 92 LEU N N 122.605 0.1 1 312 93 93 PRO C C 176.856 0.1 1 313 94 94 GLU H H 8.989 0.01 1 314 94 94 GLU C C 178.041 0.1 1 315 94 94 GLU CA C 57.007 0.1 1 316 94 94 GLU N N 124.221 0.1 1 317 95 95 GLY H H 9.099 0.01 1 318 95 95 GLY C C 174.981 0.1 1 319 95 95 GLY CA C 45.549 0.1 1 320 95 95 GLY N N 114.109 0.1 1 321 96 96 VAL H H 6.803 0.01 1 322 96 96 VAL C C 175.876 0.1 1 323 96 96 VAL CA C 63.387 0.1 1 324 96 96 VAL N N 114.874 0.1 1 325 97 97 GLY H H 8.726 0.01 1 326 97 97 GLY C C 173.211 0.1 1 327 97 97 GLY CA C 47.586 0.1 1 328 97 97 GLY N N 111.007 0.1 1 329 98 98 ASP H H 7.863 0.01 1 330 98 98 ASP C C 175.770 0.1 1 331 98 98 ASP CA C 53.475 0.1 1 332 98 98 ASP N N 119.339 0.1 1 333 99 99 GLY H H 8.885 0.01 1 334 99 99 GLY C C 175.041 0.1 1 335 99 99 GLY CA C 44.331 0.1 1 336 99 99 GLY N N 108.815 0.1 1 337 100 100 ARG H H 7.753 0.01 1 338 100 100 ARG C C 175.764 0.1 1 339 100 100 ARG CA C 55.493 0.1 1 340 100 100 ARG N N 120.202 0.1 1 341 101 101 GLU H H 8.790 0.01 1 342 101 101 GLU C C 176.131 0.1 1 343 101 101 GLU CA C 57.505 0.1 1 344 101 101 GLU N N 122.341 0.1 1 345 102 102 LEU H H 8.767 0.01 1 346 102 102 LEU CA C 52.598 0.1 1 347 102 102 LEU N N 127.120 0.1 1 348 103 103 PRO C C 177.002 0.1 1 349 104 104 GLY H H 8.563 0.01 1 350 104 104 GLY C C 175.667 0.1 1 351 104 104 GLY CA C 46.491 0.1 1 352 104 104 GLY N N 106.240 0.1 1 353 105 105 GLY H H 8.498 0.01 1 354 105 105 GLY C C 174.832 0.1 1 355 105 105 GLY CA C 45.750 0.1 1 356 105 105 GLY N N 108.148 0.1 1 357 106 106 ALA H H 6.877 0.01 1 358 106 106 ALA C C 175.540 0.1 1 359 106 106 ALA CA C 53.165 0.1 1 360 106 106 ALA N N 121.436 0.1 1 361 107 107 LEU H H 8.400 0.01 1 362 107 107 LEU C C 175.232 0.1 1 363 107 107 LEU CA C 53.832 0.1 1 364 107 107 LEU N N 124.180 0.1 1 365 108 108 THR H H 8.622 0.01 1 366 108 108 THR C C 174.171 0.1 1 367 108 108 THR CA C 62.598 0.1 1 368 108 108 THR N N 123.531 0.1 1 369 109 109 LEU H H 8.649 0.01 1 370 109 109 LEU C C 176.238 0.1 1 371 109 109 LEU CA C 53.410 0.1 1 372 109 109 LEU N N 125.966 0.1 1 373 110 110 VAL H H 9.035 0.01 1 374 110 110 VAL C C 176.021 0.1 1 375 110 110 VAL CA C 64.317 0.1 1 376 110 110 VAL N N 122.324 0.1 1 377 111 111 ASN H H 7.992 0.01 1 378 111 111 ASN C C 176.548 0.1 1 379 111 111 ASN CA C 51.298 0.1 1 380 111 111 ASN N N 124.369 0.1 1 381 112 112 ASP H H 7.692 0.01 1 382 112 112 ASP C C 176.525 0.1 1 383 112 112 ASP CA C 57.992 0.1 1 384 112 112 ASP N N 113.952 0.1 1 385 113 113 ALA H H 7.732 0.01 1 386 113 113 ALA C C 176.913 0.1 1 387 113 113 ALA CA C 50.921 0.1 1 388 113 113 ALA N N 120.281 0.1 1 389 114 114 GLY H H 7.977 0.01 1 390 114 114 GLY C C 174.800 0.1 1 391 114 114 GLY CA C 45.923 0.1 1 392 114 114 GLY N N 106.679 0.1 1 393 115 115 MET H H 7.343 0.01 1 394 115 115 MET C C 174.498 0.1 1 395 115 115 MET CA C 53.974 0.1 1 396 115 115 MET N N 115.738 0.1 1 397 116 116 ARG H H 9.255 0.01 1 398 116 116 ARG C C 174.024 0.1 1 399 116 116 ARG CA C 54.160 0.1 1 400 116 116 ARG N N 130.440 0.1 1 401 117 117 ARG H H 7.691 0.01 1 402 117 117 ARG C C 174.632 0.1 1 403 117 117 ARG CA C 55.473 0.1 1 404 117 117 ARG N N 112.737 0.1 1 405 118 118 TYR H H 9.564 0.01 1 406 118 118 TYR C C 175.419 0.1 1 407 118 118 TYR CA C 59.021 0.1 1 408 118 118 TYR N N 122.699 0.1 1 409 119 119 VAL H H 7.676 0.01 1 410 119 119 VAL C C 175.163 0.1 1 411 119 119 VAL CA C 59.571 0.1 1 412 119 119 VAL N N 128.857 0.1 1 413 120 120 GLY H H 9.428 0.01 1 414 120 120 GLY C C 171.561 0.1 1 415 120 120 GLY CA C 44.690 0.1 1 416 120 120 GLY N N 111.108 0.1 1 417 121 121 ALA H H 5.973 0.01 1 418 121 121 ALA C C 177.102 0.1 1 419 121 121 ALA CA C 52.989 0.1 1 420 121 121 ALA N N 116.470 0.1 1 421 122 122 ALA H H 7.876 0.01 1 422 122 122 ALA CA C 51.571 0.1 1 423 122 122 ALA N N 120.640 0.1 1 424 125 125 PRO C C 178.659 0.1 1 425 126 126 GLY H H 8.632 0.01 1 426 126 126 GLY C C 174.791 0.1 1 427 126 126 GLY CA C 46.202 0.1 1 428 126 126 GLY N N 112.810 0.1 1 429 127 127 HIS H H 7.850 0.01 1 430 127 127 HIS C C 174.975 0.1 1 431 127 127 HIS CA C 57.509 0.1 1 432 127 127 HIS N N 118.890 0.1 1 433 128 128 GLY H H 8.835 0.01 1 434 128 128 GLY C C 173.661 0.1 1 435 128 128 GLY CA C 43.137 0.1 1 436 128 128 GLY N N 108.067 0.1 1 437 129 129 VAL H H 8.319 0.01 1 438 129 129 VAL C C 177.264 0.1 1 439 129 129 VAL CA C 63.643 0.1 1 440 129 129 VAL N N 119.497 0.1 1 441 130 130 HIS H H 9.262 0.01 1 442 130 130 HIS C C 173.110 0.1 1 443 130 130 HIS CA C 53.665 0.1 1 444 130 130 HIS N N 127.419 0.1 1 445 131 131 ARG H H 8.296 0.01 1 446 131 131 ARG C C 172.442 0.1 1 447 131 131 ARG CA C 54.020 0.1 1 448 131 131 ARG N N 121.724 0.1 1 449 132 132 TYR H H 9.003 0.01 1 450 132 132 TYR C C 175.684 0.1 1 451 132 132 TYR CA C 57.162 0.1 1 452 132 132 TYR N N 116.937 0.1 1 453 133 133 TYR H H 9.450 0.01 1 454 133 133 TYR C C 176.664 0.1 1 455 133 133 TYR CA C 58.837 0.1 1 456 133 133 TYR N N 121.558 0.1 1 457 134 134 VAL H H 10.183 0.01 1 458 134 134 VAL C C 172.832 0.1 1 459 134 134 VAL CA C 60.956 0.1 1 460 134 134 VAL N N 130.617 0.1 1 461 135 135 ALA H H 9.014 0.01 1 462 135 135 ALA C C 177.105 0.1 1 463 135 135 ALA CA C 49.338 0.1 1 464 135 135 ALA N N 125.654 0.1 1 465 136 136 VAL H H 8.834 0.01 1 466 136 136 VAL C C 176.037 0.1 1 467 136 136 VAL CA C 60.430 0.1 1 468 136 136 VAL N N 121.473 0.1 1 469 137 137 HIS H H 9.340 0.01 1 470 137 137 HIS C C 174.765 0.1 1 471 137 137 HIS CA C 56.260 0.1 1 472 137 137 HIS N N 122.294 0.1 1 473 138 138 ALA H H 8.644 0.01 1 474 138 138 ALA C C 175.891 0.1 1 475 138 138 ALA CA C 51.269 0.1 1 476 138 138 ALA N N 125.954 0.1 1 477 139 139 VAL H H 9.069 0.01 1 478 139 139 VAL C C 176.271 0.1 1 479 139 139 VAL CA C 62.250 0.1 1 480 139 139 VAL N N 126.669 0.1 1 481 140 140 LYS H H 8.414 0.01 1 482 140 140 LYS C C 174.057 0.1 1 483 140 140 LYS CA C 57.814 0.1 1 484 140 140 LYS N N 124.074 0.1 1 485 141 141 VAL H H 6.501 0.01 1 486 141 141 VAL C C 174.314 0.1 1 487 141 141 VAL CA C 58.726 0.1 1 488 141 141 VAL N N 110.460 0.1 1 489 142 142 GLU H H 9.041 0.01 1 490 142 142 GLU C C 174.903 0.1 1 491 142 142 GLU CA C 58.823 0.1 1 492 142 142 GLU N N 123.901 0.1 1 493 143 143 LYS H H 7.359 0.01 1 494 143 143 LYS C C 175.715 0.1 1 495 143 143 LYS CA C 54.551 0.1 1 496 143 143 LYS N N 113.905 0.1 1 497 144 144 LEU H H 9.018 0.01 1 498 144 144 LEU C C 177.168 0.1 1 499 144 144 LEU CA C 53.797 0.1 1 500 144 144 LEU N N 125.020 0.1 1 501 145 145 ASP H H 9.030 0.01 1 502 145 145 ASP C C 174.595 0.1 1 503 145 145 ASP CA C 53.406 0.1 1 504 145 145 ASP N N 125.508 0.1 1 505 146 146 LEU H H 7.416 0.01 1 506 146 146 LEU CA C 50.806 0.1 1 507 146 146 LEU N N 124.236 0.1 1 508 147 147 PRO C C 176.795 0.1 1 509 148 148 GLU H H 8.774 0.01 1 510 148 148 GLU C C 177.642 0.1 1 511 148 148 GLU CA C 59.130 0.1 1 512 148 148 GLU N N 118.942 0.1 1 513 149 149 ASP H H 8.238 0.01 1 514 149 149 ASP C C 175.140 0.1 1 515 149 149 ASP CA C 52.618 0.1 1 516 149 149 ASP N N 117.101 0.1 1 517 150 150 ALA H H 7.401 0.01 1 518 150 150 ALA C C 176.437 0.1 1 519 150 150 ALA CA C 51.975 0.1 1 520 150 150 ALA N N 121.784 0.1 1 521 151 151 SER H H 8.788 0.01 1 522 151 151 SER CA C 55.444 0.1 1 523 151 151 SER N N 117.594 0.1 1 524 152 152 PRO C C 177.788 0.1 1 525 153 153 ALA H H 8.546 0.01 1 526 153 153 ALA C C 179.553 0.1 1 527 153 153 ALA CA C 55.584 0.1 1 528 153 153 ALA N N 118.946 0.1 1 529 154 154 TYR H H 8.160 0.01 1 530 154 154 TYR C C 178.530 0.1 1 531 154 154 TYR CA C 62.155 0.1 1 532 154 154 TYR N N 121.809 0.1 1 533 155 155 LEU H H 8.021 0.01 1 534 155 155 LEU C C 178.286 0.1 1 535 155 155 LEU CA C 59.084 0.1 1 536 155 155 LEU N N 122.372 0.1 1 537 156 156 GLY H H 9.167 0.01 1 538 156 156 GLY C C 177.233 0.1 1 539 156 156 GLY CA C 47.932 0.1 1 540 156 156 GLY N N 110.248 0.1 1 541 157 157 PHE H H 8.918 0.01 1 542 157 157 PHE C C 177.167 0.1 1 543 157 157 PHE CA C 61.098 0.1 1 544 157 157 PHE N N 125.300 0.1 1 545 158 158 ASN H H 7.831 0.01 1 546 158 158 ASN C C 178.017 0.1 1 547 158 158 ASN CA C 57.283 0.1 1 548 158 158 ASN N N 118.894 0.1 1 549 159 159 LEU H H 8.800 0.01 1 550 159 159 LEU C C 178.390 0.1 1 551 159 159 LEU CA C 57.060 0.1 1 552 159 159 LEU N N 120.998 0.1 1 553 160 160 PHE H H 7.891 0.01 1 554 160 160 PHE C C 176.650 0.1 1 555 160 160 PHE CA C 60.401 0.1 1 556 160 160 PHE N N 121.953 0.1 1 557 161 161 GLN H H 6.775 0.01 1 558 161 161 GLN C C 178.215 0.1 1 559 161 161 GLN CA C 57.852 0.1 1 560 161 161 GLN N N 114.160 0.1 1 561 162 162 HIS H H 7.908 0.01 1 562 162 162 HIS C C 175.621 0.1 1 563 162 162 HIS CA C 56.923 0.1 1 564 162 162 HIS N N 112.444 0.1 1 565 163 163 ALA H H 9.130 0.01 1 566 163 163 ALA C C 177.942 0.1 1 567 163 163 ALA CA C 52.498 0.1 1 568 163 163 ALA N N 122.186 0.1 1 569 164 164 ILE H H 8.975 0.01 1 570 164 164 ILE C C 175.080 0.1 1 571 164 164 ILE CA C 60.874 0.1 1 572 164 164 ILE N N 110.801 0.1 1 573 165 165 ALA H H 8.031 0.01 1 574 165 165 ALA C C 175.550 0.1 1 575 165 165 ALA CA C 52.835 0.1 1 576 165 165 ALA N N 119.863 0.1 1 577 166 166 ARG H H 9.072 0.01 1 578 166 166 ARG C C 171.467 0.1 1 579 166 166 ARG CA C 55.777 0.1 1 580 166 166 ARG N N 121.231 0.1 1 581 167 167 ALA H H 8.245 0.01 1 582 167 167 ALA C C 175.078 0.1 1 583 167 167 ALA CA C 50.329 0.1 1 584 167 167 ALA N N 129.199 0.1 1 585 168 168 VAL H H 8.129 0.01 1 586 168 168 VAL C C 175.902 0.1 1 587 168 168 VAL CA C 61.090 0.1 1 588 168 168 VAL N N 120.506 0.1 1 589 169 169 ILE H H 9.097 0.01 1 590 169 169 ILE C C 173.884 0.1 1 591 169 169 ILE CA C 60.380 0.1 1 592 169 169 ILE N N 122.469 0.1 1 593 170 170 PHE H H 8.935 0.01 1 594 170 170 PHE C C 173.082 0.1 1 595 170 170 PHE CA C 56.269 0.1 1 596 170 170 PHE N N 117.248 0.1 1 597 171 171 GLY H H 8.083 0.01 1 598 171 171 GLY C C 173.479 0.1 1 599 171 171 GLY CA C 42.892 0.1 1 600 171 171 GLY N N 104.734 0.1 1 601 172 172 THR H H 8.165 0.01 1 602 172 172 THR C C 174.362 0.1 1 603 172 172 THR CA C 59.817 0.1 1 604 172 172 THR N N 109.237 0.1 1 605 173 173 TYR H H 9.288 0.01 1 606 173 173 TYR C C 172.081 0.1 1 607 173 173 TYR CA C 60.909 0.1 1 608 173 173 TYR N N 118.543 0.1 1 609 174 174 GLU H H 6.412 0.01 1 610 174 174 GLU C C 172.653 0.1 1 611 174 174 GLU CA C 54.273 0.1 1 612 174 174 GLU N N 123.888 0.1 1 613 175 175 GLN H H 9.154 0.01 1 614 175 175 GLN C C 174.538 0.1 1 615 175 175 GLN CA C 54.870 0.1 1 616 175 175 GLN N N 123.758 0.1 1 617 176 176 ARG H H 8.547 0.01 1 618 176 176 ARG N N 133.046 0.1 1 stop_ save_