data_19507 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone assignment and Secondary Structure of Intrinsically Unstructured Culture Filtrate Antigen protein (CFP10) from Mycobacterium Tuberculosis ; _BMRB_accession_number 19507 _BMRB_flat_file_name bmr19507.str _Entry_type original _Submission_date 2013-09-19 _Accession_date 2013-09-19 _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 Pandey Himanshu . . 2 Guleria Anupam . . 3 Raikwal Nisha . . 4 Arora Ashish . . 5 Kumar Dinesh . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 109 "13C chemical shifts" 317 "15N chemical shifts" 109 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-11-11 original author . stop_ _Original_release_date 2013-11-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Pseudo 5D HN(C)N Experiment to Facilitate the Assignment of Backbone Resonances in Proteins Exhibiting High Backbone Shift Degeneracy' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Guleria Anupam . . 2 Raikwal Nisha . . 3 Shukla Vaibhav . . 4 Pandey Himanshu . . 5 Arora Ashish . . 6 Kumar Dinesh . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword 'Backbone Assignment' 'Backbone Shift Degeneracy' NMR 'Reduced Dimentionality NMR' 'Sequential Connectivities' 'Spectral Crowding' 'Unfolded Proteins' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CFP10 Monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CFP10 Monomer' $CFP10 stop_ _System_molecular_weight . _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CFP10 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CFP10 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 113 _Mol_residue_sequence ; MAEMKTDAATLAQEAGNFER ISGDLKTQIDQVESTAGSLQ GQWRGAAGTAAQAAVVRFQE AANKQKQELDEISTNIRQAG VQYSRADEEQQQALSSQMGF KLAAALEHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ALA 3 3 GLU 4 4 MET 5 5 LYS 6 6 THR 7 7 ASP 8 8 ALA 9 9 ALA 10 10 THR 11 11 LEU 12 12 ALA 13 13 GLN 14 14 GLU 15 15 ALA 16 16 GLY 17 17 ASN 18 18 PHE 19 19 GLU 20 20 ARG 21 21 ILE 22 22 SER 23 23 GLY 24 24 ASP 25 25 LEU 26 26 LYS 27 27 THR 28 28 GLN 29 29 ILE 30 30 ASP 31 31 GLN 32 32 VAL 33 33 GLU 34 34 SER 35 35 THR 36 36 ALA 37 37 GLY 38 38 SER 39 39 LEU 40 40 GLN 41 41 GLY 42 42 GLN 43 43 TRP 44 44 ARG 45 45 GLY 46 46 ALA 47 47 ALA 48 48 GLY 49 49 THR 50 50 ALA 51 51 ALA 52 52 GLN 53 53 ALA 54 54 ALA 55 55 VAL 56 56 VAL 57 57 ARG 58 58 PHE 59 59 GLN 60 60 GLU 61 61 ALA 62 62 ALA 63 63 ASN 64 64 LYS 65 65 GLN 66 66 LYS 67 67 GLN 68 68 GLU 69 69 LEU 70 70 ASP 71 71 GLU 72 72 ILE 73 73 SER 74 74 THR 75 75 ASN 76 76 ILE 77 77 ARG 78 78 GLN 79 79 ALA 80 80 GLY 81 81 VAL 82 82 GLN 83 83 TYR 84 84 SER 85 85 ARG 86 86 ALA 87 87 ASP 88 88 GLU 89 89 GLU 90 90 GLN 91 91 GLN 92 92 GLN 93 93 ALA 94 94 LEU 95 95 SER 96 96 SER 97 97 GLN 98 98 MET 99 99 GLY 100 100 PHE 101 101 LYS 102 102 LEU 103 103 ALA 104 104 ALA 105 105 ALA 106 106 LEU 107 107 GLU 108 108 HIS 109 109 HIS 110 110 HIS 111 111 HIS 112 112 HIS 113 113 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 1WA8 "Solution Structure Of The Cfp-10.Esat-6 Complex. Major Virulence Determinants Of Pathogenic Mycobacteria" 86.73 99 100.00 100.00 2.69e-61 PDB 3FAV "Structure Of The Cfp10-esat6 Complex From Mycobacterium Tuberculosis" 88.50 101 100.00 100.00 6.88e-63 DBJ BAL68012 "10 kDa culture filtrate antigen [Mycobacterium tuberculosis str. Erdman = ATCC 35801]" 88.50 100 99.00 100.00 2.66e-62 DBJ BAQ08111 "10kDa culture filtrate antigen [Mycobacterium tuberculosis str. Kurono]" 88.50 100 100.00 100.00 7.04e-63 DBJ GAA43756 "10 kDa culture filtrate antigen [Mycobacterium tuberculosis NCGM2209]" 88.50 100 100.00 100.00 7.04e-63 EMBL CCC28957 "10 KDA culture filtrate antigen ESXB (LHP) (CFP10) [Mycobacterium africanum GM041182]" 88.50 100 100.00 100.00 7.04e-63 EMBL CCC46227 "10 KDA culture filtrate antigen ESXB (LHP) (CFP10) [Mycobacterium canettii CIPT 140010059]" 88.50 100 100.00 100.00 7.04e-63 EMBL CCE39297 "esxB [Mycobacterium tuberculosis UT205]" 88.50 100 100.00 100.00 7.04e-63 EMBL CCG13791 "10 KDA CULTURE FILTRATE ANTIGEN ESXB (LHP) (CFP10) [Mycobacterium tuberculosis 7199-99]" 88.50 100 99.00 100.00 2.66e-62 EMBL CCK53890 "10 kDa culture filtrate antigen EsxB (Lhp) (Cfp10) [Mycobacterium canettii CIPT 140060008]" 88.50 100 100.00 100.00 7.04e-63 GB AAC83445 "L45 antigen homologous protein LHP [Mycobacterium tuberculosis H37Rv]" 88.50 100 100.00 100.00 7.04e-63 GB AAK48356 "conserved hypothetical protein [Mycobacterium tuberculosis CDC1551]" 88.50 100 100.00 100.00 7.04e-63 GB AAL14999 "secreted antigenic protein MTSA-10 [Mycobacterium tuberculosis]" 88.50 100 100.00 100.00 7.04e-63 GB ABQ75702 "antigen EsxB [Mycobacterium tuberculosis H37Ra]" 88.50 100 100.00 100.00 7.04e-63 GB ABR08234 "10 kda culture filtrate antigen esxB (cfp10) [Mycobacterium tuberculosis F11]" 88.50 100 100.00 100.00 7.04e-63 REF NP_218391 "ESAT-6-like protein EsxB [Mycobacterium tuberculosis H37Rv]" 88.50 100 100.00 100.00 7.04e-63 REF NP_857541 "protein EsxB [Mycobacterium bovis AF2122/97]" 88.50 100 100.00 100.00 7.04e-63 REF WP_003399940 "MULTISPECIES: ESAT-6-like protein EsxB [Mycobacterium]" 88.50 100 100.00 100.00 7.04e-63 REF WP_003900771 "ESAT-6-like protein EsxB [Mycobacterium tuberculosis]" 88.50 100 99.00 100.00 2.66e-62 REF WP_009937166 "ESAT-6-like protein EsxB [Mycobacterium tuberculosis]" 85.84 97 100.00 100.00 1.39e-60 SP P0A567 "RecName: Full=ESAT-6-like protein EsxB; AltName: Full=10 kDa culture filtrate antigen CFP-10; AltName: Full=Secreted antigenic " 88.50 100 100.00 100.00 7.04e-63 SP P9WNK4 "RecName: Full=ESAT-6-like protein EsxB; AltName: Full=10 kDa culture filtrate antigen CFP-10; AltName: Full=Secreted antigenic " 88.50 100 100.00 100.00 7.04e-63 SP P9WNK5 "RecName: Full=ESAT-6-like protein EsxB; AltName: Full=10 kDa culture filtrate antigen CFP-10; AltName: Full=Secreted antigenic " 88.50 100 100.00 100.00 7.04e-63 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 _Gene_mnemonic $CFP10 'Mycobacterium tuberculosis' 1773 Bacteria . Mycobacterium tuberculosis H37Rv esxB 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 $CFP10 'recombinant technology' 'E. coli' Escherichia coli BL21 pET28b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $CFP10 . mM 0.8 1.0 '[U-13C; U-15N]' H2O 90 % . . . D2O 10 % . . . stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details 'NMR data collection and data processing' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_hNCAnH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hNCAnH' _Sample_label $sample_1 save_ save_reduced_dimensionality_(4,3)-hnCOCANH_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'reduced dimensionality (4,3)-hnCOCANH' _Sample_label $sample_1 save_ save_Pseudo_5D_HN(C)N_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'Pseudo 5D HN(C)N' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 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' 50 . mM pH 6.5 . pH pressure 1 . atm temperature 290 . 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 TSP C 13 protons ppm 0.00 internal indirect . . . 0.25144953 TSP H 1 protons ppm 0.00 internal direct . . . 1 TSP N 15 protons ppm 0.00 internal 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' 'Pseudo 5D HN(C)N' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'CFP10 Monomer' _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 3 3 GLU H H 8.571 0.020 1 2 3 3 GLU C C 175.992 0.3 1 3 3 3 GLU CA C 55.948 0.3 1 4 3 3 GLU CB C 30.071 0.3 1 5 3 3 GLU N N 120.464 0.3 1 6 4 4 MET H H 8.491 0.020 1 7 4 4 MET C C 175.831 0.3 1 8 4 4 MET CA C 55.021 0.3 1 9 4 4 MET CB C 32.528 0.3 1 10 4 4 MET N N 122.823 0.3 1 11 5 5 LYS H H 8.399 0.020 1 12 5 5 LYS C C 176.473 0.3 1 13 5 5 LYS CA C 55.869 0.3 1 14 5 5 LYS CB C 32.825 0.3 1 15 5 5 LYS N N 123.841 0.3 1 16 6 6 THR H H 8.127 0.020 1 17 6 6 THR C C 173.962 0.3 1 18 6 6 THR CA C 61.409 0.3 1 19 6 6 THR CB C 69.624 0.3 1 20 6 6 THR N N 115.695 0.3 1 21 7 7 ASP H H 8.264 0.020 1 22 7 7 ASP C C 175.956 0.3 1 23 7 7 ASP CA C 53.970 0.3 1 24 7 7 ASP CB C 40.912 0.3 1 25 7 7 ASP N N 122.784 0.3 1 26 8 8 ALA H H 8.207 0.020 1 27 8 8 ALA C C 178.271 0.3 1 28 8 8 ALA CA C 53.251 0.3 1 29 8 8 ALA CB C 18.752 0.3 1 30 8 8 ALA N N 124.344 0.3 1 31 9 9 ALA H H 8.184 0.020 1 32 9 9 ALA C C 178.699 0.3 1 33 9 9 ALA CA C 53.159 0.3 1 34 9 9 ALA CB C 18.561 0.3 1 35 9 9 ALA N N 122.031 0.3 1 36 10 10 THR H H 7.862 0.020 1 37 10 10 THR C C 175.066 0.3 1 38 10 10 THR CA C 62.998 0.3 1 39 10 10 THR CB C 69.104 0.3 1 40 10 10 THR N N 114.249 0.3 1 41 11 11 LEU H H 7.962 0.020 1 42 11 11 LEU C C 177.648 0.3 1 43 11 11 LEU CA C 55.647 0.3 1 44 11 11 LEU CB C 41.728 0.3 1 45 11 11 LEU N N 123.777 0.3 1 46 12 12 ALA H H 8.002 0.020 1 47 12 12 ALA C C 178.164 0.3 1 48 12 12 ALA CA C 52.822 0.3 1 49 12 12 ALA CB C 18.506 0.3 1 50 12 12 ALA N N 123.705 0.3 1 51 13 13 GLN H H 8.006 0.020 1 52 13 13 GLN C C 176.473 0.3 1 53 13 13 GLN CA C 56.146 0.3 1 54 13 13 GLN CB C 29.041 0.3 1 55 13 13 GLN N N 118.982 0.3 1 56 14 14 GLU H H 8.171 0.020 1 57 14 14 GLU C C 176.508 0.3 1 58 14 14 GLU CA C 56.630 0.3 1 59 14 14 GLU CB C 29.635 0.3 1 60 14 14 GLU N N 121.377 0.3 1 61 15 15 ALA H H 8.110 0.020 1 62 15 15 ALA C C 178.307 0.3 1 63 15 15 ALA CA C 52.817 0.3 1 64 15 15 ALA CB C 18.707 0.3 1 65 15 15 ALA N N 124.189 0.3 1 66 16 16 GLY H H 8.113 0.020 1 67 16 16 GLY C C 173.694 0.3 1 68 16 16 GLY CA C 45.067 0.3 1 69 16 16 GLY N N 107.136 0.3 1 70 17 17 ASN H H 7.966 0.020 1 71 17 17 ASN C C 174.941 0.3 1 72 17 17 ASN CA C 52.922 0.3 1 73 17 17 ASN CB C 38.293 0.3 1 74 17 17 ASN N N 118.357 0.3 1 75 18 18 PHE H H 8.017 0.020 1 76 18 18 PHE C C 175.653 0.3 1 77 18 18 PHE CA C 57.768 0.3 1 78 18 18 PHE CB C 39.035 0.3 1 79 18 18 PHE N N 120.350 0.3 1 80 19 19 GLU H H 8.193 0.020 1 81 19 19 GLU C C 176.081 0.3 1 82 19 19 GLU CA C 56.591 0.3 1 83 19 19 GLU CB C 29.632 0.3 1 84 19 19 GLU N N 121.750 0.3 1 85 20 20 ARG H H 8.109 0.020 1 86 20 20 ARG C C 176.223 0.3 1 87 20 20 ARG CA C 55.947 0.3 1 88 20 20 ARG CB C 30.058 0.3 1 89 20 20 ARG N N 121.966 0.3 1 90 21 21 ILE H H 8.099 0.020 1 91 21 21 ILE C C 176.294 0.3 1 92 21 21 ILE CA C 61.013 0.3 1 93 21 21 ILE CB C 38.241 0.3 1 94 21 21 ILE N N 121.910 0.3 1 95 22 22 SER H H 8.242 0.020 1 96 22 22 SER C C 174.941 0.3 1 97 22 22 SER CA C 58.272 0.3 1 98 22 22 SER CB C 63.614 0.3 1 99 22 22 SER N N 119.510 0.3 1 100 23 23 GLY H H 8.253 0.020 1 101 23 23 GLY C C 173.677 0.3 1 102 23 23 GLY CA C 45.110 0.3 1 103 23 23 GLY N N 111.058 0.3 1 104 24 24 ASP H H 8.067 0.020 1 105 24 24 ASP C C 176.205 0.3 1 106 24 24 ASP CA C 54.086 0.3 1 107 24 24 ASP CB C 40.838 0.3 1 108 24 24 ASP N N 120.151 0.3 1 109 25 25 LEU H H 8.043 0.020 1 110 25 25 LEU C C 177.452 0.3 1 111 25 25 LEU CA C 55.291 0.3 1 112 25 25 LEU CB C 41.802 0.3 1 113 25 25 LEU N N 122.344 0.3 1 114 26 26 LYS H H 8.166 0.020 1 115 26 26 LYS C C 176.757 0.3 1 116 26 26 LYS CA C 56.423 0.3 1 117 26 26 LYS CB C 32.380 0.3 1 118 26 26 LYS N N 121.539 0.3 1 119 27 27 THR H H 7.935 0.020 1 120 27 27 THR C C 174.318 0.3 1 121 27 27 THR CA C 62.042 0.3 1 122 27 27 THR CB C 69.327 0.3 1 123 27 27 THR N N 114.720 0.3 1 124 28 28 GLN H H 8.162 0.020 1 125 28 28 GLN C C 175.796 0.3 1 126 28 28 GLN CA C 55.608 0.3 1 127 28 28 GLN CB C 28.967 0.3 1 128 28 28 GLN N N 122.758 0.3 1 129 29 29 ILE H H 8.056 0.020 1 130 29 29 ILE C C 175.831 0.3 1 131 29 29 ILE CA C 61.171 0.3 1 132 29 29 ILE CB C 38.315 0.3 1 133 29 29 ILE N N 121.962 0.3 1 134 30 30 ASP H H 8.240 0.020 1 135 30 30 ASP C C 175.956 0.3 1 136 30 30 ASP CA C 54.308 0.3 1 137 30 30 ASP CB C 40.615 0.3 1 138 30 30 ASP N N 123.506 0.3 1 139 31 31 GLN H H 8.110 0.020 1 140 31 31 GLN C C 175.849 0.3 1 141 31 31 GLN CA C 55.577 0.3 1 142 31 31 GLN CB C 29.041 0.3 1 143 31 31 GLN N N 120.490 0.3 1 144 32 32 VAL H H 8.028 0.020 1 145 32 32 VAL C C 176.223 0.3 1 146 32 32 VAL CA C 62.475 0.3 1 147 32 32 VAL CB C 32.232 0.3 1 148 32 32 VAL N N 121.457 0.3 1 149 33 33 GLU H H 8.398 0.020 1 150 33 33 GLU C C 176.597 0.3 1 151 33 33 GLU CA C 56.492 0.3 1 152 33 33 GLU CB C 29.857 0.3 1 153 33 33 GLU N N 124.383 0.3 1 154 34 34 SER H H 8.286 0.020 1 155 34 34 SER C C 174.977 0.3 1 156 34 34 SER CA C 58.243 0.3 1 157 34 34 SER CB C 63.466 0.3 1 158 34 34 SER N N 117.061 0.3 1 159 35 35 THR H H 8.066 0.020 1 160 35 35 THR C C 174.603 0.3 1 161 35 35 THR CA C 61.804 0.3 1 162 35 35 THR CB C 69.401 0.3 1 163 35 35 THR N N 115.664 0.3 1 164 36 36 ALA H H 8.150 0.020 1 165 36 36 ALA C C 178.146 0.3 1 166 36 36 ALA CA C 52.976 0.3 1 167 36 36 ALA CB C 18.655 0.3 1 168 36 36 ALA N N 126.071 0.3 1 169 37 37 GLY H H 8.233 0.020 1 170 37 37 GLY C C 174.300 0.3 1 171 37 37 GLY CA C 45.036 0.3 1 172 37 37 GLY N N 107.903 0.3 1 173 38 38 SER H H 7.967 0.020 1 174 38 38 SER C C 174.816 0.3 1 175 38 38 SER CA C 58.305 0.3 1 176 38 38 SER CB C 63.614 0.3 1 177 38 38 SER N N 115.330 0.3 1 178 39 39 LEU H H 8.184 0.020 1 179 39 39 LEU C C 176.989 0.3 1 180 39 39 LEU CA C 55.228 0.3 1 181 39 39 LEU CB C 41.505 0.3 1 182 39 39 LEU N N 123.661 0.3 1 183 40 40 GLN H H 8.149 0.020 1 184 40 40 GLN C C 176.526 0.3 1 185 40 40 GLN CA C 55.989 0.3 1 186 40 40 GLN CB C 28.670 0.3 1 187 40 40 GLN N N 120.081 0.3 1 188 41 41 GLY H H 8.210 0.020 1 189 41 41 GLY C C 174.140 0.3 1 190 41 41 GLY CA C 45.185 0.3 1 191 41 41 GLY N N 109.378 0.3 1 192 42 42 GLN H H 8.016 0.020 1 193 42 42 GLN C C 175.671 0.3 1 194 42 42 GLN CA C 55.735 0.3 1 195 42 42 GLN CB C 28.797 0.3 1 196 42 42 GLN N N 119.639 0.3 1 197 43 43 TRP H H 8.084 0.020 1 198 43 43 TRP C C 176.205 0.3 1 199 43 43 TRP CA C 57.226 0.3 1 200 43 43 TRP CB C 29.016 0.3 1 201 43 43 TRP N N 122.027 0.3 1 202 44 44 ARG H H 7.933 0.020 1 203 44 44 ARG C C 176.081 0.3 1 204 44 44 ARG CA C 55.735 0.3 1 205 44 44 ARG CB C 30.228 0.3 1 206 44 44 ARG N N 123.514 0.3 1 207 45 45 GLY H H 7.249 0.020 1 208 45 45 GLY C C 173.445 0.3 1 209 45 45 GLY CA C 44.621 0.3 1 210 45 45 GLY N N 108.292 0.3 1 211 46 46 ALA H H 8.000 0.020 1 212 46 46 ALA C C 177.612 0.3 1 213 46 46 ALA CA C 52.310 0.3 1 214 46 46 ALA CB C 18.951 0.3 1 215 46 46 ALA N N 123.531 0.3 1 216 47 47 ALA H H 8.229 0.020 1 217 47 47 ALA C C 178.342 0.3 1 218 47 47 ALA CA C 52.532 0.3 1 219 47 47 ALA CB C 18.884 0.3 1 220 47 47 ALA N N 122.990 0.3 1 221 48 48 GLY H H 8.172 0.020 1 222 48 48 GLY C C 174.478 0.3 1 223 48 48 GLY CA C 45.067 0.3 1 224 48 48 GLY N N 107.924 0.3 1 225 49 49 THR H H 7.859 0.020 1 226 49 49 THR C C 174.852 0.3 1 227 49 49 THR CA C 61.923 0.3 1 228 49 49 THR CB C 69.772 0.3 1 229 49 49 THR N N 113.231 0.3 1 230 50 50 ALA H H 8.245 0.020 1 231 50 50 ALA C C 178.164 0.3 1 232 50 50 ALA CA C 53.020 0.3 1 233 50 50 ALA CB C 18.358 0.3 1 234 50 50 ALA N N 125.821 0.3 1 235 51 51 ALA H H 8.044 0.020 1 236 51 51 ALA C C 178.307 0.3 1 237 51 51 ALA CA C 52.932 0.3 1 238 51 51 ALA CB C 18.432 0.3 1 239 51 51 ALA N N 122.425 0.3 1 240 52 52 GLN H H 7.979 0.020 1 241 52 52 GLN C C 176.205 0.3 1 242 52 52 GLN CA C 56.116 0.3 1 243 52 52 GLN CB C 28.819 0.3 1 244 52 52 GLN N N 118.930 0.3 1 245 53 53 ALA H H 8.043 0.020 1 246 53 53 ALA C C 177.968 0.3 1 247 53 53 ALA CA C 52.785 0.3 1 248 53 53 ALA CB C 18.506 0.3 1 249 53 53 ALA N N 124.149 0.3 1 250 54 54 ALA H H 7.969 0.020 1 251 54 54 ALA C C 178.111 0.3 1 252 54 54 ALA CA C 52.785 0.3 1 253 54 54 ALA CB C 18.432 0.3 1 254 54 54 ALA N N 122.294 0.3 1 255 55 55 VAL H H 7.778 0.020 1 256 55 55 VAL C C 176.544 0.3 1 257 55 55 VAL CA C 63.229 0.3 1 258 55 55 VAL CB C 32.009 0.3 1 259 55 55 VAL N N 119.729 0.3 1 260 56 56 VAL H H 7.936 0.020 1 261 56 56 VAL C C 176.366 0.3 1 262 56 56 VAL CA C 63.140 0.3 1 263 56 56 VAL CB C 31.935 0.3 1 264 56 56 VAL N N 123.777 0.3 1 265 57 57 ARG H H 8.102 0.020 1 266 57 57 ARG C C 176.544 0.3 1 267 57 57 ARG CA C 56.486 0.3 1 268 57 57 ARG CB C 30.430 0.3 1 269 57 57 ARG N N 123.562 0.3 1 270 58 58 PHE H H 8.122 0.020 1 271 58 58 PHE C C 176.063 0.3 1 272 58 58 PHE CA C 58.421 0.3 1 273 58 58 PHE CB C 38.983 0.3 1 274 58 58 PHE N N 121.421 0.3 1 275 59 59 GLN H H 8.167 0.020 1 276 59 59 GLN C C 176.312 0.3 1 277 59 59 GLN CA C 56.198 0.3 1 278 59 59 GLN CB C 28.967 0.3 1 279 59 59 GLN N N 121.848 0.3 1 280 60 60 GLU H H 8.268 0.020 1 281 60 60 GLU C C 176.918 0.3 1 282 60 60 GLU CA C 57.087 0.3 1 283 60 60 GLU CB C 29.487 0.3 1 284 60 60 GLU N N 121.831 0.3 1 285 61 61 ALA H H 8.097 0.020 1 286 61 61 ALA C C 178.164 0.3 1 287 61 61 ALA CA C 52.838 0.3 1 288 61 61 ALA CB C 18.506 0.3 1 289 61 61 ALA N N 124.284 0.3 1 290 62 62 ALA H H 8.063 0.020 1 291 62 62 ALA C C 178.182 0.3 1 292 62 62 ALA CA C 52.881 0.3 1 293 62 62 ALA CB C 18.432 0.3 1 294 62 62 ALA N N 122.533 0.3 1 295 63 63 ASN H H 8.095 0.020 1 296 63 63 ASN C C 175.636 0.3 1 297 63 63 ASN CA C 53.451 0.3 1 298 63 63 ASN CB C 38.241 0.3 1 299 63 63 ASN N N 117.200 0.3 1 300 64 64 LYS H H 7.977 0.020 1 301 64 64 LYS C C 177.790 0.3 1 302 64 64 LYS CA C 56.877 0.3 1 303 64 64 LYS CB C 32.362 0.3 1 304 64 64 LYS N N 121.527 0.3 1 305 65 65 GLN H H 8.212 0.020 1 306 65 65 GLN C C 177.452 0.3 1 307 65 65 GLN CA C 56.179 0.3 1 308 65 65 GLN CB C 28.942 0.3 1 309 65 65 GLN N N 121.156 0.3 1 310 66 66 LYS H H 8.253 0.020 1 311 66 66 LYS C C 176.294 0.3 1 312 66 66 LYS CA C 56.928 0.3 1 313 66 66 LYS CB C 33.196 0.3 1 314 66 66 LYS N N 121.604 0.3 1 315 67 67 GLN H H 8.362 0.020 1 316 67 67 GLN C C 173.694 0.3 1 317 67 67 GLN CA C 55.545 0.3 1 318 67 67 GLN CB C 29.561 0.3 1 319 67 67 GLN N N 120.704 0.3 1 320 68 68 GLU H H 8.063 0.020 1 321 68 68 GLU C C 176.864 0.3 1 322 68 68 GLU CA C 57.032 0.3 1 323 68 68 GLU CB C 30.080 0.3 1 324 68 68 GLU N N 125.201 0.3 1 325 69 69 LEU H H 8.067 0.020 1 326 69 69 LEU C C 177.523 0.3 1 327 69 69 LEU CA C 55.379 0.3 1 328 69 69 LEU CB C 41.876 0.3 1 329 69 69 LEU N N 121.905 0.3 1 330 70 70 ASP H H 8.151 0.020 1 331 70 70 ASP C C 176.508 0.3 1 332 70 70 ASP CA C 54.530 0.3 1 333 70 70 ASP CB C 40.541 0.3 1 334 70 70 ASP N N 120.769 0.3 1 335 71 71 GLU H H 8.094 0.020 1 336 71 71 GLU C C 176.793 0.3 1 337 71 71 GLU CA C 56.880 0.3 1 338 71 71 GLU CB C 29.709 0.3 1 339 71 71 GLU N N 120.888 0.3 1 340 72 72 ILE H H 7.953 0.020 1 341 72 72 ILE C C 176.864 0.3 1 342 72 72 ILE CA C 61.759 0.3 1 343 72 72 ILE CB C 37.944 0.3 1 344 72 72 ILE N N 120.933 0.3 1 345 73 73 SER H H 8.191 0.020 1 346 73 73 SER C C 175.119 0.3 1 347 73 73 SER CA C 58.797 0.3 1 348 73 73 SER CB C 63.243 0.3 1 349 73 73 SER N N 118.543 0.3 1 350 74 74 THR H H 7.974 0.020 1 351 74 74 THR C C 174.353 0.3 1 352 74 74 THR CA C 62.517 0.3 1 353 74 74 THR CB C 69.030 0.3 1 354 74 74 THR N N 115.418 0.3 1 355 75 75 ASN H H 8.126 0.020 1 356 75 75 ASN C C 175.279 0.3 1 357 75 75 ASN CA C 53.378 0.3 1 358 75 75 ASN CB C 38.241 0.3 1 359 75 75 ASN N N 120.469 0.3 1 360 76 76 ILE H H 7.863 0.020 1 361 76 76 ILE C C 176.330 0.3 1 362 76 76 ILE CA C 61.477 0.3 1 363 76 76 ILE CB C 38.093 0.3 1 364 76 76 ILE N N 120.878 0.3 1 365 77 77 ARG H H 8.163 0.020 1 366 77 77 ARG C C 176.633 0.3 1 367 77 77 ARG CA C 56.176 0.3 1 368 77 77 ARG CB C 30.354 0.3 1 369 77 77 ARG N N 124.408 0.3 1 370 78 78 GLN H H 8.230 0.020 1 371 78 78 GLN C C 175.582 0.3 1 372 78 78 GLN CA C 55.498 0.3 1 373 78 78 GLN CB C 29.116 0.3 1 374 78 78 GLN N N 121.497 0.3 1 375 79 79 ALA H H 8.204 0.020 1 376 79 79 ALA C C 178.342 0.3 1 377 79 79 ALA CA C 52.627 0.3 1 378 79 79 ALA CB C 18.655 0.3 1 379 79 79 ALA N N 125.182 0.3 1 380 80 80 GLY H H 8.226 0.020 1 381 80 80 GLY C C 173.926 0.3 1 382 80 80 GLY CA C 45.051 0.3 1 383 80 80 GLY N N 107.940 0.3 1 384 81 81 VAL H H 7.739 0.020 1 385 81 81 VAL C C 175.814 0.3 1 386 81 81 VAL CA C 62.240 0.3 1 387 81 81 VAL CB C 32.232 0.3 1 388 81 81 VAL N N 119.665 0.3 1 389 82 82 GLN H H 8.320 0.020 1 390 82 82 GLN C C 175.244 0.3 1 391 82 82 GLN CA C 55.157 0.3 1 392 82 82 GLN CB C 28.967 0.3 1 393 82 82 GLN N N 123.962 0.3 1 394 83 83 TYR H H 8.132 0.020 1 395 83 83 TYR C C 175.493 0.3 1 396 83 83 TYR CA C 57.531 0.3 1 397 83 83 TYR CB C 38.760 0.3 1 398 83 83 TYR N N 122.178 0.3 1 399 84 84 SER H H 8.266 0.020 1 400 84 84 SER C C 174.140 0.3 1 401 84 84 SER CA C 57.382 0.3 1 402 84 84 SER CB C 63.763 0.3 1 403 84 84 SER N N 118.260 0.3 1 404 85 85 ARG H H 8.339 0.020 1 405 85 85 ARG C C 176.544 0.3 1 406 85 85 ARG CA C 56.423 0.3 1 407 85 85 ARG CB C 30.154 0.3 1 408 85 85 ARG N N 123.596 0.3 1 409 86 86 ALA H H 8.216 0.020 1 410 86 86 ALA C C 178.289 0.3 1 411 86 86 ALA CA C 53.257 0.3 1 412 86 86 ALA CB C 18.358 0.3 1 413 86 86 ALA N N 124.057 0.3 1 414 87 87 ASP H H 8.047 0.020 1 415 87 87 ASP C C 176.989 0.3 1 416 87 87 ASP CA C 54.974 0.3 1 417 87 87 ASP CB C 40.390 0.3 1 418 87 87 ASP N N 118.634 0.3 1 419 88 88 GLU H H 8.014 0.020 1 420 88 88 GLU C C 177.541 0.3 1 421 88 88 GLU CA C 57.650 0.3 1 422 88 88 GLU CB C 29.635 0.3 1 423 88 88 GLU N N 120.677 0.3 1 424 89 89 GLU H H 8.209 0.020 1 425 89 89 GLU C C 177.773 0.3 1 426 89 89 GLU CA C 57.714 0.3 1 427 89 89 GLU CB C 29.537 0.3 1 428 89 89 GLU N N 120.398 0.3 1 429 90 90 GLN H H 8.078 0.020 1 430 90 90 GLN C C 177.203 0.3 1 431 90 90 GLN CA C 56.902 0.3 1 432 90 90 GLN CB C 28.422 0.3 1 433 90 90 GLN N N 120.279 0.3 1 434 91 91 GLN H H 8.141 0.020 1 435 91 91 GLN C C 177.203 0.3 1 436 91 91 GLN CA C 56.845 0.3 1 437 91 91 GLN CB C 28.422 0.3 1 438 91 91 GLN N N 119.974 0.3 1 439 92 92 GLN H H 8.167 0.020 1 440 92 92 GLN C C 176.686 0.3 1 441 92 92 GLN CA C 56.623 0.3 1 442 92 92 GLN CB C 28.448 0.3 1 443 92 92 GLN N N 120.376 0.3 1 444 93 93 ALA H H 8.012 0.020 1 445 93 93 ALA C C 178.574 0.3 1 446 93 93 ALA CA C 53.198 0.3 1 447 93 93 ALA CB C 18.358 0.3 1 448 93 93 ALA N N 123.960 0.3 1 449 94 94 LEU H H 7.954 0.020 1 450 94 94 LEU C C 178.253 0.3 1 451 94 94 LEU CA C 55.826 0.3 1 452 94 94 LEU CB C 41.728 0.3 1 453 94 94 LEU N N 120.206 0.3 1 454 95 95 SER H H 8.019 0.020 1 455 95 95 SER C C 175.368 0.3 1 456 95 95 SER CA C 59.192 0.3 1 457 95 95 SER CB C 63.169 0.3 1 458 95 95 SER N N 115.166 0.3 1 459 96 96 SER H H 8.027 0.020 1 460 96 96 SER C C 175.030 0.3 1 461 96 96 SER CA C 59.034 0.3 1 462 96 96 SER CB C 63.243 0.3 1 463 96 96 SER N N 117.003 0.3 1 464 97 97 GLN H H 8.028 0.020 1 465 97 97 GLN C C 176.473 0.3 1 466 97 97 GLN CA C 56.274 0.3 1 467 97 97 GLN CB C 28.596 0.3 1 468 97 97 GLN N N 121.248 0.3 1 469 98 98 MET H H 8.067 0.020 1 470 98 98 MET C C 176.900 0.3 1 471 98 98 MET CA C 55.894 0.3 1 472 98 98 MET CB C 31.935 0.3 1 473 98 98 MET N N 119.811 0.3 1 474 99 99 GLY H H 8.162 0.020 1 475 99 99 GLY C C 174.229 0.3 1 476 99 99 GLY CA C 45.364 0.3 1 477 99 99 GLY N N 108.867 0.3 1 478 100 100 PHE H H 7.832 0.020 1 479 100 100 PHE C C 175.938 0.3 1 480 100 100 PHE CA C 58.114 0.3 1 481 100 100 PHE CB C 38.983 0.3 1 482 100 100 PHE N N 120.152 0.3 1 483 101 101 LYS H H 7.978 0.020 1 484 101 101 LYS C C 176.508 0.3 1 485 101 101 LYS CA C 56.433 0.3 1 486 101 101 LYS CB C 32.585 0.3 1 487 101 101 LYS N N 122.589 0.3 1 488 102 102 LEU H H 8.007 0.020 1 489 102 102 LEU C C 177.309 0.3 1 490 102 102 LEU CA C 55.323 0.3 1 491 102 102 LEU CB C 41.802 0.3 1 492 102 102 LEU N N 122.985 0.3 1 493 103 103 ALA H H 8.042 0.020 1 494 103 103 ALA C C 178.004 0.3 1 495 103 103 ALA CA C 52.769 0.3 1 496 103 103 ALA CB C 18.432 0.3 1 497 103 103 ALA N N 124.095 0.3 1 498 104 104 ALA H H 7.980 0.020 1 499 104 104 ALA C C 177.968 0.3 1 500 104 104 ALA CA C 52.670 0.3 1 501 104 104 ALA CB C 18.506 0.3 1 502 104 104 ALA N N 122.409 0.3 1 503 105 105 ALA H H 7.919 0.020 1 504 105 105 ALA C C 178.004 0.3 1 505 105 105 ALA CA C 52.533 0.3 1 506 105 105 ALA CB C 18.581 0.3 1 507 105 105 ALA N N 122.030 0.3 1 508 106 106 LEU H H 7.871 0.020 1 509 106 106 LEU C C 177.434 0.3 1 510 106 106 LEU CA C 55.037 0.3 1 511 106 106 LEU CB C 41.876 0.3 1 512 106 106 LEU N N 120.106 0.3 1 513 107 107 GLU H H 7.943 0.020 1 514 107 107 GLU C C 176.134 0.3 1 515 107 107 GLU CA C 56.344 0.3 1 516 107 107 GLU CB C 29.857 0.3 1 517 107 107 GLU N N 120.582 0.3 1 518 108 108 HIS H H 8.138 0.020 1 519 108 108 HIS C C 174.620 0.3 1 520 108 108 HIS CA C 55.640 0.3 1 521 108 108 HIS CB C 29.611 0.3 1 522 108 108 HIS N N 119.334 0.3 1 523 109 109 HIS H H 8.192 0.020 1 524 109 109 HIS C C 174.496 0.3 1 525 109 109 HIS CA C 55.597 0.3 1 526 109 109 HIS CB C 29.561 0.3 1 527 109 109 HIS N N 119.816 0.3 1 528 110 110 HIS H H 8.321 0.020 1 529 110 110 HIS C C 174.478 0.3 1 530 110 110 HIS CA C 55.501 0.3 1 531 110 110 HIS CB C 29.536 0.3 1 532 110 110 HIS N N 120.064 0.3 1 533 111 111 HIS H H 8.356 0.020 1 534 111 111 HIS CA C 55.424 0.3 1 535 111 111 HIS N N 120.399 0.3 1 stop_ save_