data_15503 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for MxiM(28-142) ; _BMRB_accession_number 15503 _BMRB_flat_file_name bmr15503.str _Entry_type original _Submission_date 2007-10-02 _Accession_date 2007-10-02 _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 Okon Mark S. . 2 Lario Paula I. . 3 Creagh Louise . . 4 Jung Young 'M. T.' . 5 Maurelli Anthony T. . 6 Strynadka Natalie C.J. . 7 McIntosh Lawrence P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 105 "13C chemical shifts" 216 "15N chemical shifts" 105 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-02-05 update BMRB 'Modify residue code of 33 in data table' 2008-10-31 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15504 'MxiM - MxiD (553-570) complex' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural characterization of the type-III pilot-secretin complex from Shigella flexneri ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18940609 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Okon Mark . . 2 Moraea Trevor F. . 3 Lario Paula I. . 4 Creagh Louise . . 5 Haynes Charles A. . 6 Strynadka Natalie C.J. . 7 McIntosh Lawrence P. . stop_ _Journal_abbreviation Structure _Journal_volume 16 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1544 _Page_last 1554 _Year 2008 _Details . loop_ _Keyword 'Membrane proteins' NMR 'Pilot protein' 'Protein structure' 'Proten-protein interaction' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name MxiM(28-142) _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MxiM(28-142) $MxiM(28-142) stop_ _System_molecular_weight 12650 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Pilot protein' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MxiM(28-142) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MxiM(28-142) _Molecular_mass 12650 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'Pilot protein' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 115 _Mol_residue_sequence ; SSSNSEKEWHIVPVSKDYFS IPNDLLWSFNTTNKSINVYS KCISGKAVYSFNAGKFMGNF NVKEVDGCFMDAQKIAIDKL FSMLKDGVVLKGNKINDTIL IEKDGEVKLKLIRGI ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 28 SER 2 29 SER 3 30 SER 4 31 ASN 5 32 SER 6 33 GLU 7 34 LYS 8 35 GLU 9 36 TRP 10 37 HIS 11 38 ILE 12 39 VAL 13 40 PRO 14 41 VAL 15 42 SER 16 43 LYS 17 44 ASP 18 45 TYR 19 46 PHE 20 47 SER 21 48 ILE 22 49 PRO 23 50 ASN 24 51 ASP 25 52 LEU 26 53 LEU 27 54 TRP 28 55 SER 29 56 PHE 30 57 ASN 31 58 THR 32 59 THR 33 60 ASN 34 61 LYS 35 62 SER 36 63 ILE 37 64 ASN 38 65 VAL 39 66 TYR 40 67 SER 41 68 LYS 42 69 CYS 43 70 ILE 44 71 SER 45 72 GLY 46 73 LYS 47 74 ALA 48 75 VAL 49 76 TYR 50 77 SER 51 78 PHE 52 79 ASN 53 80 ALA 54 81 GLY 55 82 LYS 56 83 PHE 57 84 MET 58 85 GLY 59 86 ASN 60 87 PHE 61 88 ASN 62 89 VAL 63 90 LYS 64 91 GLU 65 92 VAL 66 93 ASP 67 94 GLY 68 95 CYS 69 96 PHE 70 97 MET 71 98 ASP 72 99 ALA 73 100 GLN 74 101 LYS 75 102 ILE 76 103 ALA 77 104 ILE 78 105 ASP 79 106 LYS 80 107 LEU 81 108 PHE 82 109 SER 83 110 MET 84 111 LEU 85 112 LYS 86 113 ASP 87 114 GLY 88 115 VAL 89 116 VAL 90 117 LEU 91 118 LYS 92 119 GLY 93 120 ASN 94 121 LYS 95 122 ILE 96 123 ASN 97 124 ASP 98 125 THR 99 126 ILE 100 127 LEU 101 128 ILE 102 129 GLU 103 130 LYS 104 131 ASP 105 132 GLY 106 133 GLU 107 134 VAL 108 135 LYS 109 136 LEU 110 137 LYS 111 138 LEU 112 139 ILE 113 140 ARG 114 141 GLY 115 142 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-23 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 15504 MxiM(28-142) 100.00 115 100.00 100.00 2.98e-75 PDB 1Y9L "The X-Ray Structure Of An Secretion System Protein" 100.00 115 100.00 100.00 2.98e-75 PDB 1Y9T "Crystal Structure Of A Type Iii Secretion System Protein Complexed With The Lipid, 1-Monohexanoyl-2-Hydroxy-Sn-Glycero-3-Phosph" 100.00 115 100.00 100.00 2.98e-75 PDB 2JW1 "Structural Characterization Of The Type Iii Pilotin- Secretin Interaction In Shigella Flexneri By Nmr Spectroscopy" 100.00 115 100.00 100.00 2.98e-75 DBJ BAA09152 "ORF12 [Shigella sonnei]" 100.00 142 100.00 100.00 2.45e-75 EMBL CAC05818 "MxiM, lipoprotein, component of the Mxi-Spa secretion machinery [Shigella flexneri 5a str. M90T]" 100.00 142 100.00 100.00 2.45e-75 EMBL CEP57531 "lipoprotein MxiM [Shigella flexneri 2a]" 100.00 142 100.00 100.00 2.45e-75 EMBL CSE38496 "lipoprotein MxiM [Shigella sonnei]" 100.00 142 100.00 100.00 2.45e-75 EMBL CSE96731 "lipoprotein MxiM [Shigella sonnei]" 51.30 59 100.00 100.00 5.99e-31 EMBL CSF42817 "lipoprotein MxiM [Shigella sonnei]" 100.00 142 100.00 100.00 2.45e-75 GB AAA26534 "lipoprotein [Shigella flexneri 2a]" 100.00 142 100.00 100.00 2.45e-75 GB AAK18462 "putative lipoprotein [Shigella flexneri 5a str. M90T]" 100.00 151 100.00 100.00 1.43e-75 GB AAL72325 "MxiM, lipoprotein, component of the Mxi-Spa secretion machinery [Shigella flexneri 2a str. 301]" 100.00 142 100.00 100.00 2.45e-75 GB AAP79006 "MxiM [Shigella flexneri]" 100.00 142 100.00 100.00 2.45e-75 GB AAZ91125 "MxiM [Shigella sonnei Ss046]" 100.00 142 100.00 100.00 2.45e-75 REF NP_085306 "putative lipoprotein [Shigella flexneri 5a str. M90T]" 100.00 151 100.00 100.00 1.43e-75 REF NP_858276 "Mxi-Spa secretion machinery protein MxiM [Shigella flexneri 2a str. 301]" 100.00 142 100.00 100.00 2.45e-75 REF WP_001346200 "MULTISPECIES: lipoprotein MxiM [Enterobacteriaceae]" 100.00 142 100.00 100.00 2.45e-75 REF WP_010921672 "hypothetical protein [Shigella flexneri]" 100.00 151 100.00 100.00 1.43e-75 REF WP_039064510 "lipoprotein MxiM [Shigella boydii]" 100.00 142 100.00 100.00 2.18e-75 SP P0A1X2 "RecName: Full=Lipoprotein MxiM; Flags: Precursor" 100.00 142 100.00 100.00 2.45e-75 SP P0A1X3 "RecName: Full=Lipoprotein MxiM; Flags: Precursor" 100.00 142 100.00 100.00 2.45e-75 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MxiM(28-142) 'Shigella flexneri' 623 Bacteria . Shigella flexneri 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 $MxiM(28-142) 'recombinant technology' . Escherichia coli . pET28a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20 mM HEPES and 0.5 mM of dodecylmaltoside were present in solution.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MxiM(28-142) '0.3 -0.5' mM '[U-95% 13C; U-95% 15N]' HEPES 20 mM 'natural abundance' dodecylmaltosid 0.5 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version nmrview5.0.4.linux loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 500 _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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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' 20 . mM pH 6.5 0.1 pH pressure 1 . atm temperature 288 0.5 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRPipe $NMRView stop_ loop_ _Experiment_label '3D HNCO' '3D HNCA' '3D HN(CO)CA' 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 MxiM(28-142) _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 29 2 SER C C 174.68 0.2 1 2 29 2 SER CA C 58.31 0.2 1 3 30 3 SER H H 8.54 0.02 1 4 30 3 SER C C 174.68 0.2 1 5 30 3 SER CA C 58.41 0.2 1 6 30 3 SER N N 117.83 0.2 1 7 31 4 ASN H H 8.54 0.02 1 8 31 4 ASN C C 175.32 0.2 1 9 31 4 ASN CA C 53.54 0.2 1 10 31 4 ASN N N 120.92 0.2 1 11 32 5 SER H H 8.29 0.02 1 12 32 5 SER C C 174.73 0.2 1 13 32 5 SER CA C 58.89 0.2 1 14 32 5 SER N N 115.97 0.2 1 15 33 6 GLU H H 8.38 0.02 1 16 33 6 GLU C C 175.86 0.2 1 17 33 6 GLU CA C 56.34 0.2 1 18 33 6 GLU N N 122.2 0.2 1 19 34 7 LYS H H 8.24 0.02 1 20 34 7 LYS C C 175.62 0.2 1 21 34 7 LYS CA C 55.69 0.2 1 22 34 7 LYS N N 121.16 0.2 1 23 35 8 GLU H H 8.28 0.02 1 24 35 8 GLU C C 175.5 0.2 1 25 35 8 GLU CA C 55.95 0.2 1 26 35 8 GLU N N 120.78 0.2 1 27 36 9 TRP H H 9.6 0.02 1 28 36 9 TRP C C 175.42 0.2 1 29 36 9 TRP CA C 56.54 0.2 1 30 36 9 TRP N N 122.41 0.2 1 31 37 10 HIS H H 9.45 0.02 1 32 37 10 HIS C C 173.89 0.2 1 33 37 10 HIS CA C 55.6 0.2 1 34 37 10 HIS N N 117.3 0.2 1 35 38 11 ILE H H 9.26 0.02 1 36 38 11 ILE C C 174.86 0.2 1 37 38 11 ILE CA C 59.68 0.2 1 38 38 11 ILE N N 121.23 0.2 1 39 39 12 VAL H H 9.14 0.02 1 40 39 12 VAL CA C 58.55 0.2 1 41 39 12 VAL N N 126.86 0.2 1 42 40 13 PRO C C 175.11 0.2 1 43 40 13 PRO CA C 63.12 0.2 1 44 41 14 VAL H H 7.98 0.02 1 45 41 14 VAL C C 175.4 0.2 1 46 41 14 VAL CA C 63.77 0.2 1 47 41 14 VAL N N 120 0.2 1 48 42 15 SER H H 8.06 0.02 1 49 42 15 SER C C 175.84 0.2 1 50 42 15 SER CA C 57.64 0.2 1 51 42 15 SER N N 113.72 0.2 1 52 43 16 LYS H H 8.66 0.02 1 53 43 16 LYS C C 176.83 0.2 1 54 43 16 LYS CA C 58.01 0.2 1 55 43 16 LYS N N 125.42 0.2 1 56 44 17 ASP H H 8.46 0.02 1 57 44 17 ASP C C 176.21 0.2 1 58 44 17 ASP CA C 55.61 0.2 1 59 44 17 ASP N N 118.41 0.2 1 60 45 18 TYR H H 7.8 0.02 1 61 45 18 TYR C C 175.06 0.2 1 62 45 18 TYR CA C 58.39 0.2 1 63 45 18 TYR N N 114.97 0.2 1 64 46 19 PHE H H 7.44 0.02 1 65 46 19 PHE C C 176.52 0.2 1 66 46 19 PHE CA C 59.48 0.2 1 67 46 19 PHE N N 120.25 0.2 1 68 47 20 SER H H 8.73 0.02 1 69 47 20 SER C C 174.29 0.2 1 70 47 20 SER CA C 58.47 0.2 1 71 47 20 SER N N 111.87 0.2 1 72 48 21 ILE H H 7.61 0.02 1 73 48 21 ILE CA C 58.66 0.2 1 74 48 21 ILE N N 120.61 0.2 1 75 49 22 PRO C C 176.14 0.2 1 76 49 22 PRO CA C 63.23 0.2 1 77 50 23 ASN H H 8.73 0.02 1 78 50 23 ASN C C 175.87 0.2 1 79 50 23 ASN CA C 53.79 0.2 1 80 50 23 ASN N N 119.24 0.2 1 81 51 24 ASP H H 8.56 0.02 1 82 51 24 ASP C C 175.06 0.2 1 83 51 24 ASP CA C 52.71 0.2 1 84 51 24 ASP N N 118.38 0.2 1 85 52 25 LEU H H 7.24 0.02 1 86 52 25 LEU C C 175.77 0.2 1 87 52 25 LEU CA C 55.64 0.2 1 88 52 25 LEU N N 118.23 0.2 1 89 53 26 LEU H H 8.79 0.02 1 90 53 26 LEU C C 175.48 0.2 1 91 53 26 LEU CA C 53.67 0.2 1 92 53 26 LEU N N 127.75 0.2 1 93 54 27 TRP H H 9.04 0.02 1 94 54 27 TRP C C 175.51 0.2 1 95 54 27 TRP CA C 55.27 0.2 1 96 54 27 TRP N N 121.6 0.2 1 97 55 28 SER H H 9.23 0.02 1 98 55 28 SER C C 173.43 0.2 1 99 55 28 SER CA C 57.11 0.2 1 100 55 28 SER N N 115.47 0.2 1 101 56 29 PHE H H 8.74 0.02 1 102 56 29 PHE C C 174.2 0.2 1 103 56 29 PHE CA C 55.87 0.2 1 104 56 29 PHE N N 119.33 0.2 1 105 57 30 ASN H H 8.98 0.02 1 106 57 30 ASN C C 175.92 0.2 1 107 57 30 ASN CA C 51.72 0.2 1 108 57 30 ASN N N 120.84 0.2 1 109 58 31 THR H H 9.05 0.02 1 110 58 31 THR C C 176.06 0.2 1 111 58 31 THR CA C 63.64 0.2 1 112 58 31 THR N N 115.51 0.2 1 113 59 32 THR H H 8.49 0.02 1 114 59 32 THR C C 175.19 0.2 1 115 59 32 THR CA C 65.6 0.2 1 116 59 32 THR N N 119.34 0.2 1 117 60 33 ASN H H 7.6 0.02 1 118 60 33 ASN C C 174.86 0.2 1 119 60 33 ASN CA C 51.92 0.2 1 120 60 33 ASN N N 117.3 0.2 1 121 61 34 LYS H H 7.78 0.02 1 122 61 34 LYS C C 173.78 0.2 1 123 61 34 LYS CA C 57.32 0.2 1 124 61 34 LYS N N 116.72 0.2 1 125 62 35 SER H H 8.11 0.02 1 126 62 35 SER C C 174.19 0.2 1 127 62 35 SER CA C 56.55 0.2 1 128 62 35 SER N N 110.47 0.2 1 129 63 36 ILE H H 8.76 0.02 1 130 63 36 ILE C C 173.7 0.2 1 131 63 36 ILE CA C 59.28 0.2 1 132 63 36 ILE N N 119.45 0.2 1 133 64 37 ASN H H 9.43 0.02 1 134 64 37 ASN C C 173.61 0.2 1 135 64 37 ASN CA C 52.23 0.2 1 136 64 37 ASN N N 124.57 0.2 1 137 65 38 VAL H H 8.68 0.02 1 138 65 38 VAL C C 173.79 0.2 1 139 65 38 VAL CA C 58.14 0.2 1 140 65 38 VAL N N 118.9 0.2 1 141 66 39 TYR H H 8.56 0.02 1 142 66 39 TYR C C 173.85 0.2 1 143 66 39 TYR CA C 56.95 0.2 1 144 66 39 TYR N N 125.24 0.2 1 145 67 40 SER H H 8.7 0.02 1 146 67 40 SER C C 174.18 0.2 1 147 67 40 SER CA C 56.86 0.2 1 148 67 40 SER N N 116.66 0.2 1 149 68 41 LYS H H 8.94 0.02 1 150 68 41 LYS C C 176.77 0.2 1 151 68 41 LYS CA C 59.47 0.2 1 152 68 41 LYS N N 118.66 0.2 1 153 69 42 CYS H H 7.9 0.02 1 154 69 42 CYS C C 174.21 0.2 1 155 69 42 CYS CA C 52.01 0.2 1 156 69 42 CYS N N 112.66 0.2 1 157 70 43 ILE H H 7.43 0.02 1 158 70 43 ILE C C 172.9 0.2 1 159 70 43 ILE CA C 59.86 0.2 1 160 70 43 ILE N N 118.16 0.2 1 161 71 44 SER H H 7.99 0.02 1 162 71 44 SER C C 174.2 0.2 1 163 71 44 SER CA C 56.84 0.2 1 164 71 44 SER N N 117.01 0.2 1 165 72 45 GLY H H 9.16 0.02 1 166 72 45 GLY C C 172.67 0.2 1 167 72 45 GLY CA C 45.92 0.2 1 168 72 45 GLY N N 111.33 0.2 1 169 73 46 LYS H H 8.23 0.02 1 170 73 46 LYS C C 174.72 0.2 1 171 73 46 LYS CA C 55.05 0.2 1 172 73 46 LYS N N 119.66 0.2 1 173 74 47 ALA H H 8.77 0.02 1 174 74 47 ALA C C 175.93 0.2 1 175 74 47 ALA CA C 50.5 0.2 1 176 74 47 ALA N N 123.49 0.2 1 177 75 48 VAL H H 8.03 0.02 1 178 75 48 VAL C C 176.09 0.2 1 179 75 48 VAL CA C 61.39 0.2 1 180 75 48 VAL N N 121.05 0.2 1 181 76 49 TYR H H 8.52 0.02 1 182 76 49 TYR C C 173.81 0.2 1 183 76 49 TYR CA C 55.77 0.2 1 184 76 49 TYR N N 125.11 0.2 1 185 77 50 SER H H 8.61 0.02 1 186 77 50 SER C C 173.21 0.2 1 187 77 50 SER CA C 56.37 0.2 1 188 77 50 SER N N 112.5 0.2 1 189 78 51 PHE H H 8.7 0.02 1 190 78 51 PHE C C 174.92 0.2 1 191 78 51 PHE CA C 56.06 0.2 1 192 78 51 PHE N N 121.47 0.2 1 193 79 52 ASN H H 8.61 0.02 1 194 79 52 ASN C C 174.61 0.2 1 195 79 52 ASN CA C 52.86 0.2 1 196 79 52 ASN N N 123.16 0.2 1 197 80 53 ALA H H 9.26 0.02 1 198 80 53 ALA C C 176.11 0.2 1 199 80 53 ALA CA C 52.76 0.2 1 200 80 53 ALA N N 129.9 0.2 1 201 81 54 GLY H H 7.62 0.02 1 202 81 54 GLY C C 173.72 0.2 1 203 81 54 GLY CA C 45.45 0.2 1 204 81 54 GLY N N 103.56 0.2 1 205 82 55 LYS H H 7.66 0.02 1 206 82 55 LYS C C 175.03 0.2 1 207 82 55 LYS CA C 55 0.2 1 208 82 55 LYS N N 120.25 0.2 1 209 83 56 PHE H H 9.41 0.02 1 210 83 56 PHE C C 174.37 0.2 1 211 83 56 PHE CA C 56.73 0.2 1 212 83 56 PHE N N 126.42 0.2 1 213 84 57 MET H H 8.23 0.02 1 214 84 57 MET C C 174.59 0.2 1 215 84 57 MET CA C 54.36 0.2 1 216 84 57 MET N N 124.1 0.2 1 217 85 58 GLY H H 7.85 0.02 1 218 85 58 GLY C C 171.89 0.2 1 219 85 58 GLY CA C 45.45 0.2 1 220 85 58 GLY N N 106.83 0.2 1 221 86 59 ASN H H 8.78 0.02 1 222 86 59 ASN C C 174.83 0.2 1 223 86 59 ASN CA C 51.28 0.2 1 224 86 59 ASN N N 123.5 0.2 1 225 87 60 PHE H H 8.87 0.02 1 226 87 60 PHE C C 175.25 0.2 1 227 87 60 PHE CA C 58.28 0.2 1 228 87 60 PHE N N 123.29 0.2 1 229 88 61 ASN H H 8.66 0.02 1 230 88 61 ASN C C 175.28 0.2 1 231 88 61 ASN CA C 52.68 0.2 1 232 88 61 ASN N N 122.1 0.2 1 233 89 62 VAL H H 8.75 0.02 1 234 89 62 VAL C C 174.89 0.2 1 235 89 62 VAL CA C 60.09 0.2 1 236 89 62 VAL N N 121.56 0.2 1 237 90 63 LYS H H 8.8 0.02 1 238 90 63 LYS C C 175.09 0.2 1 239 90 63 LYS CA C 55 0.2 1 240 90 63 LYS N N 124.9 0.2 1 241 91 64 GLU H H 9.15 0.02 1 242 91 64 GLU C C 175.65 0.2 1 243 91 64 GLU CA C 54.45 0.2 1 244 91 64 GLU N N 129.03 0.2 1 245 92 65 VAL H H 8.39 0.02 1 246 92 65 VAL C C 175.68 0.2 1 247 92 65 VAL CA C 62.3 0.2 1 248 92 65 VAL N N 127.37 0.2 1 249 93 66 ASP H H 8.82 0.02 1 250 93 66 ASP C C 176.62 0.2 1 251 93 66 ASP CA C 56.05 0.2 1 252 93 66 ASP N N 130.93 0.2 1 253 94 67 GLY H H 9 0.02 1 254 94 67 GLY C C 174.01 0.2 1 255 94 67 GLY CA C 46 0.2 1 256 94 67 GLY N N 112.9 0.2 1 257 95 68 CYS H H 7.56 0.02 1 258 95 68 CYS C C 175.73 0.2 1 259 95 68 CYS CA C 58.54 0.2 1 260 95 68 CYS N N 120.2 0.2 1 261 96 69 PHE H H 8.95 0.02 1 262 96 69 PHE C C 176.83 0.2 1 263 96 69 PHE CA C 56.91 0.2 1 264 96 69 PHE N N 118.68 0.2 1 265 97 70 MET H H 8.69 0.02 1 266 97 70 MET C C 176.83 0.2 1 267 97 70 MET CA C 54.81 0.2 1 268 97 70 MET N N 119.96 0.2 1 269 98 71 ASP H H 8.98 0.02 1 270 98 71 ASP C C 177.03 0.2 1 271 98 71 ASP CA C 58.49 0.2 1 272 98 71 ASP N N 123.53 0.2 1 273 99 72 ALA H H 9 0.02 1 274 99 72 ALA C C 178.92 0.2 1 275 99 72 ALA CA C 55.16 0.2 1 276 99 72 ALA N N 119.16 0.2 1 277 100 73 GLN H H 7.08 0.02 1 278 100 73 GLN C C 176.23 0.2 1 279 100 73 GLN CA C 57.69 0.2 1 280 100 73 GLN N N 115.54 0.2 1 281 101 74 LYS H H 7.86 0.02 1 282 101 74 LYS C C 176.53 0.2 1 283 101 74 LYS CA C 57.98 0.2 1 284 101 74 LYS N N 119.9 0.2 1 285 102 75 ILE H H 7.71 0.02 1 286 102 75 ILE C C 177.44 0.2 1 287 102 75 ILE CA C 64.37 0.2 1 288 102 75 ILE N N 117.31 0.2 1 289 103 76 ALA H H 7.11 0.02 1 290 103 76 ALA C C 177.46 0.2 1 291 103 76 ALA CA C 55.17 0.2 1 292 103 76 ALA N N 120.85 0.2 1 293 104 77 ILE H H 8.3 0.02 1 294 104 77 ILE C C 176.22 0.2 1 295 104 77 ILE CA C 62.54 0.2 1 296 104 77 ILE N N 119.53 0.2 1 297 105 78 ASP H H 8.4 0.02 1 298 105 78 ASP C C 178.62 0.2 1 299 105 78 ASP CA C 57.38 0.2 1 300 105 78 ASP N N 121.78 0.2 1 301 106 79 LYS H H 7.99 0.02 1 302 106 79 LYS C C 177.52 0.2 1 303 106 79 LYS CA C 59.96 0.2 1 304 106 79 LYS N N 121.49 0.2 1 305 107 80 LEU H H 8.47 0.02 1 306 107 80 LEU C C 177.16 0.2 1 307 107 80 LEU CA C 58.26 0.2 1 308 107 80 LEU N N 122.79 0.2 1 309 108 81 PHE H H 8.37 0.02 1 310 108 81 PHE C C 178.05 0.2 1 311 108 81 PHE CA C 62.51 0.2 1 312 108 81 PHE N N 116.21 0.2 1 313 109 82 SER H H 8.27 0.02 1 314 109 82 SER C C 175.83 0.2 1 315 109 82 SER CA C 62.27 0.2 1 316 109 82 SER N N 117.49 0.2 1 317 110 83 MET H H 8.37 0.02 1 318 110 83 MET C C 177.1 0.2 1 319 110 83 MET CA C 59.44 0.2 1 320 110 83 MET N N 123.29 0.2 1 321 111 84 LEU H H 8.34 0.02 1 322 111 84 LEU C C 177.09 0.2 1 323 111 84 LEU CA C 57.89 0.2 1 324 111 84 LEU N N 116.48 0.2 1 325 112 85 LYS H H 7.66 0.02 1 326 112 85 LYS C C 176.7 0.2 1 327 112 85 LYS CA C 58.78 0.2 1 328 112 85 LYS N N 118.72 0.2 1 329 113 86 ASP H H 7.48 0.02 1 330 113 86 ASP C C 176.38 0.2 1 331 113 86 ASP CA C 56.05 0.2 1 332 113 86 ASP N N 117.89 0.2 1 333 114 87 GLY H H 7.88 0.02 1 334 114 87 GLY C C 173.83 0.2 1 335 114 87 GLY CA C 44.52 0.2 1 336 114 87 GLY N N 107.56 0.2 1 337 115 88 VAL H H 9.11 0.02 1 338 115 88 VAL C C 174.15 0.2 1 339 115 88 VAL CA C 58.82 0.2 1 340 115 88 VAL N N 116.46 0.2 1 341 116 89 VAL H H 8.92 0.02 1 342 116 89 VAL C C 174.92 0.2 1 343 116 89 VAL CA C 61.6 0.2 1 344 116 89 VAL N N 122.37 0.2 1 345 117 90 LEU H H 8.7 0.02 1 346 117 90 LEU C C 176.38 0.2 1 347 117 90 LEU CA C 52.61 0.2 1 348 117 90 LEU N N 125.03 0.2 1 349 118 91 LYS H H 8.71 0.02 1 350 118 91 LYS C C 175.56 0.2 1 351 118 91 LYS CA C 54.79 0.2 1 352 118 91 LYS N N 122.17 0.2 1 353 119 92 GLY H H 8.75 0.02 1 354 119 92 GLY CA C 43.87 0.2 1 355 119 92 GLY N N 113.53 0.2 1 356 123 96 ASN C C 174.48 0.2 1 357 123 96 ASN CA C 53.11 0.2 1 358 124 97 ASP H H 8.4 0.02 1 359 124 97 ASP C C 175.4 0.2 1 360 124 97 ASP CA C 53.78 0.2 1 361 124 97 ASP N N 115.7 0.2 1 362 125 98 THR H H 7.8 0.02 1 363 125 98 THR CA C 62.85 0.2 1 364 125 98 THR N N 115.68 0.2 1 365 126 99 ILE C C 174.84 0.2 1 366 126 99 ILE CA C 60.09 0.2 1 367 127 100 LEU H H 8.97 0.02 1 368 127 100 LEU C C 175.27 0.2 1 369 127 100 LEU CA C 54.17 0.2 1 370 127 100 LEU N N 126.69 0.2 1 371 128 101 ILE H H 8.27 0.02 1 372 128 101 ILE C C 174.29 0.2 1 373 128 101 ILE CA C 60.7 0.2 1 374 128 101 ILE N N 121.43 0.2 1 375 129 102 GLU H H 9.55 0.02 1 376 129 102 GLU C C 174.56 0.2 1 377 129 102 GLU CA C 54.16 0.2 1 378 129 102 GLU N N 129.6 0.2 1 379 130 103 LYS H H 8.67 0.02 1 380 130 103 LYS C C 175.28 0.2 1 381 130 103 LYS CA C 55.14 0.2 1 382 130 103 LYS N N 123.3 0.2 1 383 131 104 ASP H H 9.48 0.02 1 384 131 104 ASP C C 175.73 0.2 1 385 131 104 ASP CA C 55.3 0.2 1 386 131 104 ASP N N 127.43 0.2 1 387 132 105 GLY H H 8.94 0.02 1 388 132 105 GLY C C 173.9 0.2 1 389 132 105 GLY CA C 45.29 0.2 1 390 132 105 GLY N N 103.82 0.2 1 391 133 106 GLU H H 7.71 0.02 1 392 133 106 GLU C C 175.09 0.2 1 393 133 106 GLU CA C 53.82 0.2 1 394 133 106 GLU N N 120.21 0.2 1 395 134 107 VAL H H 8.88 0.02 1 396 134 107 VAL C C 175.41 0.2 1 397 134 107 VAL CA C 64.3 0.2 1 398 134 107 VAL N N 125.71 0.2 1 399 135 108 LYS H H 9.26 0.02 1 400 135 108 LYS C C 177.21 0.2 1 401 135 108 LYS CA C 54.89 0.2 1 402 135 108 LYS N N 125.28 0.2 1 403 136 109 LEU H H 7.68 0.02 1 404 136 109 LEU C C 173.4 0.2 1 405 136 109 LEU CA C 53.77 0.2 1 406 136 109 LEU N N 116.22 0.2 1 407 137 110 LYS H H 8.83 0.02 1 408 137 110 LYS C C 176.72 0.2 1 409 137 110 LYS CA C 54.21 0.2 1 410 137 110 LYS N N 117.74 0.2 1 411 138 111 LEU H H 9.43 0.02 1 412 138 111 LEU C C 175.36 0.2 1 413 138 111 LEU CA C 53.34 0.2 1 414 138 111 LEU N N 125.87 0.2 1 415 139 112 ILE H H 9.09 0.02 1 416 139 112 ILE CA C 59.03 0.2 1 417 139 112 ILE N N 122.16 0.2 1 418 140 113 ARG C C 175.97 0.2 1 419 140 113 ARG CA C 56.45 0.2 1 420 141 114 GLY H H 8.46 0.02 1 421 141 114 GLY C C 173.38 0.2 1 422 141 114 GLY CA C 45.05 0.2 1 423 141 114 GLY N N 113.16 0.2 1 424 142 115 ILE H H 7.68 0.02 1 425 142 115 ILE CA C 62.81 0.2 1 426 142 115 ILE N N 123.29 0.2 1 stop_ save_