data_18109 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N resonance assignment of MmpS4 ; _BMRB_accession_number 18109 _BMRB_flat_file_name bmr18109.str _Entry_type original _Submission_date 2011-11-29 _Accession_date 2011-11-29 _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 Sun Peibei . . 2 Tian Changlin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 73 "13C chemical shifts" 227 "15N chemical shifts" 73 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-01-06 original author . stop_ _Original_release_date 2012-01-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C and 15N resonance assignment of MmpS4' _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 Sun Peibei . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _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 . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name MmpS4 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MmpS4 $MmpS4 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_MmpS4 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MmpS4 _Molecular_mass . _Mol_thiol_state unknown _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 140 _Mol_residue_sequence ; MLMRTWIPLVILVVVIVGGF TVHRIRGFFGSENRPSYSDT NLENSKPFNPKHLTYEIFGP PGTVADISYFDVNSEPQRVD GAVLPWSLHITTNDAAVMGN IVAQGNSDSIGCRITVDGKV RAERVSNEVNAYTYCLVKSA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LEU 3 MET 4 ARG 5 THR 6 TRP 7 ILE 8 PRO 9 LEU 10 VAL 11 ILE 12 LEU 13 VAL 14 VAL 15 VAL 16 ILE 17 VAL 18 GLY 19 GLY 20 PHE 21 THR 22 VAL 23 HIS 24 ARG 25 ILE 26 ARG 27 GLY 28 PHE 29 PHE 30 GLY 31 SER 32 GLU 33 ASN 34 ARG 35 PRO 36 SER 37 TYR 38 SER 39 ASP 40 THR 41 ASN 42 LEU 43 GLU 44 ASN 45 SER 46 LYS 47 PRO 48 PHE 49 ASN 50 PRO 51 LYS 52 HIS 53 LEU 54 THR 55 TYR 56 GLU 57 ILE 58 PHE 59 GLY 60 PRO 61 PRO 62 GLY 63 THR 64 VAL 65 ALA 66 ASP 67 ILE 68 SER 69 TYR 70 PHE 71 ASP 72 VAL 73 ASN 74 SER 75 GLU 76 PRO 77 GLN 78 ARG 79 VAL 80 ASP 81 GLY 82 ALA 83 VAL 84 LEU 85 PRO 86 TRP 87 SER 88 LEU 89 HIS 90 ILE 91 THR 92 THR 93 ASN 94 ASP 95 ALA 96 ALA 97 VAL 98 MET 99 GLY 100 ASN 101 ILE 102 VAL 103 ALA 104 GLN 105 GLY 106 ASN 107 SER 108 ASP 109 SER 110 ILE 111 GLY 112 CYS 113 ARG 114 ILE 115 THR 116 VAL 117 ASP 118 GLY 119 LYS 120 VAL 121 ARG 122 ALA 123 GLU 124 ARG 125 VAL 126 SER 127 ASN 128 GLU 129 VAL 130 ASN 131 ALA 132 TYR 133 THR 134 TYR 135 CYS 136 LEU 137 VAL 138 LYS 139 SER 140 ALA 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 BMRB 18602 "soluble domain of MmpS4" 63.57 90 100.00 100.00 3.05e-57 PDB 2LW3 "Solution Structure Of The Soluble Domain Of Mmps4 From Mycobacterium Tuberculosis" 63.57 90 100.00 100.00 3.05e-57 DBJ BAH24756 "putative membrane protein [Mycobacterium bovis BCG str. Tokyo 172]" 100.00 140 100.00 100.00 1.03e-97 DBJ BAL64310 "membrane protein [Mycobacterium tuberculosis str. Erdman = ATCC 35801]" 98.57 138 100.00 100.00 4.82e-96 DBJ BAQ04318 "membrane protein [Mycobacterium tuberculosis str. Kurono]" 100.00 140 100.00 100.00 1.03e-97 EMBL CAL70475 "Probable conserved membrane protein mmpS4 [Mycobacterium bovis BCG str. Pasteur 1173P2]" 100.00 140 100.00 100.00 1.03e-97 EMBL CCC25525 "putative conserved membrane protein MMPS4 [Mycobacterium africanum GM041182]" 100.00 140 100.00 100.00 1.03e-97 EMBL CCC42789 "putative conserved membrane protein MMPS4 [Mycobacterium canettii CIPT 140010059]" 100.00 140 100.00 100.00 1.03e-97 EMBL CCC63051 "probable conserved membrane protein mmpS4 [Mycobacterium bovis BCG str. Moreau RDJ]" 100.00 140 100.00 100.00 1.03e-97 EMBL CCE35989 "mmpS4 [Mycobacterium tuberculosis UT205]" 100.00 140 100.00 100.00 1.03e-97 GB AAK44690 "conserved hypothetical protein [Mycobacterium tuberculosis CDC1551]" 100.00 140 100.00 100.00 1.03e-97 GB ABQ72177 "putative conserved membrane protein MmpS4 [Mycobacterium tuberculosis H37Ra]" 100.00 140 100.00 100.00 1.03e-97 GB ABR04800 "membrane protein mmpS4 [Mycobacterium tuberculosis F11]" 100.00 140 100.00 100.00 1.03e-97 GB ACT23482 "membrane protein mmpS4 [Mycobacterium tuberculosis KZN 1435]" 100.00 140 100.00 100.00 1.03e-97 GB AEB02585 "membrane protein mmpS4 [Mycobacterium tuberculosis KZN 4207]" 100.00 140 100.00 100.00 1.03e-97 REF NP_214965 "membrane protein MmpS4 [Mycobacterium tuberculosis H37Rv]" 100.00 140 100.00 100.00 1.03e-97 REF NP_854122 "hypothetical protein Mb0459c [Mycobacterium bovis AF2122/97]" 100.00 140 100.00 100.00 1.03e-97 REF WP_003402272 "MULTISPECIES: membrane protein [Mycobacterium tuberculosis complex]" 100.00 140 100.00 100.00 1.03e-97 REF WP_015456133 "MULTISPECIES: membrane protein [Mycobacterium]" 98.57 138 100.00 100.00 4.82e-96 REF WP_016719779 "membrane protein, partial [Mycobacterium tuberculosis]" 78.57 110 100.00 100.00 4.03e-74 SP P0A5K3 "RecName: Full=Probable transport accessory protein MmpS4; AltName: Full=PGB14T-X" 100.00 140 100.00 100.00 1.03e-97 SP P9WJS8 "RecName: Full=Siderophore export accessory protein MmpS4; AltName: Full=PGB14T-X" 100.00 140 100.00 100.00 1.03e-97 SP P9WJS9 "RecName: Full=Siderophore export accessory protein MmpS4; AltName: Full=PGB14T-X" 100.00 140 100.00 100.00 1.03e-97 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MmpS4 'Mycobacterium tuberculosis' 1773 Bacteria . Mycobacterium tuberculosis 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 $MmpS4 'recombinant technology' . Escherichia coli . pET21b 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 _Isotopic_labeling $MmpS4 0.5 mM '[U-99% 13C; U-99% 15N]' Na2HPO4/NaH2PO4 50 mM 'natural abundance' DTT 2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . 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 INOVA _Field_strength 700 _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_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _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' 50 . mM pH 7.5 . 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 water C 13 protons ppm 4.7 na indirect . . . 0.251 water H 1 protons ppm 4.7 na direct . . . 1.0 water N 15 protons ppm 4.7 na indirect . . . 0.101 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 CBCA(CO)NH' '3D HNCACB' 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 MmpS4 _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 52 52 HIS H H 9.405 0.002 1 2 52 52 HIS C C 171.560 0.006 1 3 52 52 HIS CA C 55.016 0.005 1 4 52 52 HIS CB C 32.296 0.007 1 5 52 52 HIS N N 126.512 0.003 1 6 53 53 LEU H H 9.408 0.005 1 7 53 53 LEU C C 173.359 0.004 1 8 53 53 LEU CA C 54.152 0.002 1 9 53 53 LEU CB C 44.860 0.005 1 10 53 53 LEU N N 132.056 0.007 1 11 54 54 THR H H 9.197 0.004 1 12 54 54 THR C C 174.211 0.003 1 13 54 54 THR CA C 61.361 0.004 1 14 54 54 THR CB C 71.426 0.006 1 15 54 54 THR N N 121.585 0.008 1 16 55 55 TYR H H 9.021 0.002 1 17 55 55 TYR C C 174.349 0.009 1 18 55 55 TYR CA C 56.302 0.002 1 19 55 55 TYR CB C 42.749 0.001 1 20 55 55 TYR N N 126.047 0.006 1 21 56 56 GLU H H 8.839 0.004 1 22 56 56 GLU C C 175.510 0.001 1 23 56 56 GLU CA C 56.031 0.006 1 24 56 56 GLU CB C 35.741 0.002 1 25 56 56 GLU N N 118.604 0.002 1 26 57 57 ILE H H 9.197 0.006 1 27 57 57 ILE C C 175.005 0.009 1 28 57 57 ILE CA C 57.569 0.003 1 29 57 57 ILE CB C 37.253 0.009 1 30 57 57 ILE N N 121.585 0.007 1 31 58 58 PHE H H 8.006 0.004 1 32 58 58 PHE C C 174.700 0.004 1 33 58 58 PHE CA C 54.667 0.004 1 34 58 58 PHE CB C 41.574 0.002 1 35 58 58 PHE N N 123.827 0.001 1 36 59 59 GLY H H 9.032 0.001 1 37 59 59 GLY C C 173.024 0.001 1 38 59 59 GLY CA C 45.596 0.004 1 39 59 59 GLY N N 106.485 0.002 1 40 61 61 PRO CA C 64.732 0.005 1 41 61 61 PRO CB C 31.580 0.007 1 42 62 62 GLY H H 8.621 0.010 1 43 62 62 GLY C C 177.204 0.005 1 44 62 62 GLY CA C 45.083 0.001 1 45 62 62 GLY N N 113.354 0.007 1 46 63 63 THR H H 7.667 0.001 1 47 63 63 THR C C 174.675 0.005 1 48 63 63 THR CA C 65.261 0.003 1 49 63 63 THR CB C 69.429 0.004 1 50 63 63 THR N N 117.221 0.003 1 51 64 64 VAL H H 8.388 0.003 1 52 64 64 VAL C C 173.319 0.009 1 53 64 64 VAL CA C 60.297 0.001 1 54 64 64 VAL CB C 34.379 0.002 1 55 64 64 VAL N N 127.791 0.009 1 56 65 65 ALA H H 9.279 0.005 1 57 65 65 ALA C C 175.201 0.003 1 58 65 65 ALA CA C 49.941 0.007 1 59 65 65 ALA CB C 24.604 0.008 1 60 65 65 ALA N N 127.599 0.005 1 61 66 66 ASP H H 8.296 0.005 1 62 66 66 ASP C C 174.420 0.001 1 63 66 66 ASP CA C 53.257 0.010 1 64 66 66 ASP CB C 41.416 0.010 1 65 66 66 ASP N N 120.082 0.006 1 66 67 67 ILE H H 8.908 0.009 1 67 67 67 ILE C C 176.214 0.009 1 68 67 67 ILE CA C 60.154 0.003 1 69 67 67 ILE N N 126.775 0.005 1 70 68 68 SER H H 8.635 0.009 1 71 68 68 SER C C 175.217 0.009 1 72 68 68 SER CA C 57.050 0.001 1 73 68 68 SER CB C 64.108 0.006 1 74 68 68 SER N N 121.726 0.002 1 75 69 69 TYR H H 8.766 0.004 1 76 69 69 TYR C C 173.378 0.004 1 77 69 69 TYR CA C 55.030 0.009 1 78 69 69 TYR CB C 42.056 0.008 1 79 69 69 TYR N N 124.426 0.007 1 80 70 70 PHE CA C 56.893 0.008 1 81 70 70 PHE CB C 39.834 0.008 1 82 71 71 ASP H H 8.647 0.008 1 83 71 71 ASP C C 176.624 0.001 1 84 71 71 ASP CA C 52.492 0.007 1 85 71 71 ASP CB C 42.045 0.001 1 86 71 71 ASP N N 125.780 0.009 1 87 72 72 VAL H H 8.394 0.004 1 88 72 72 VAL C C 177.370 0.001 1 89 72 72 VAL CA C 64.461 0.005 1 90 72 72 VAL N N 115.966 0.002 1 91 73 73 ASN H H 8.334 0.008 1 92 73 73 ASN C C 175.139 0.002 1 93 73 73 ASN CA C 52.905 0.002 1 94 73 73 ASN CB C 38.843 0.003 1 95 73 73 ASN N N 119.555 0.001 1 96 74 74 SER H H 8.611 0.005 1 97 74 74 SER C C 174.889 0.007 1 98 74 74 SER CA C 59.355 0.002 1 99 74 74 SER CB C 61.632 0.006 1 100 74 74 SER N N 112.417 0.002 1 101 75 75 GLU H H 8.130 0.009 1 102 75 75 GLU C C 172.547 0.008 1 103 75 75 GLU CA C 52.446 0.003 1 104 75 75 GLU CB C 30.287 0.007 1 105 75 75 GLU N N 119.181 0.001 1 106 76 76 PRO CA C 61.721 0.005 1 107 76 76 PRO CB C 31.315 0.008 1 108 77 77 GLN H H 8.704 0.008 1 109 77 77 GLN C C 176.501 0.009 1 110 77 77 GLN CA C 52.808 0.009 1 111 77 77 GLN CB C 29.877 0.002 1 112 77 77 GLN N N 122.371 0.010 1 113 78 78 ARG H H 8.401 0.002 1 114 78 78 ARG C C 174.365 0.006 1 115 78 78 ARG CA C 54.608 0.001 1 116 78 78 ARG CB C 33.391 0.001 1 117 78 78 ARG N N 120.631 0.006 1 118 79 79 VAL H H 9.149 0.004 1 119 79 79 VAL C C 176.384 0.005 1 120 79 79 VAL CA C 61.689 0.004 1 121 79 79 VAL CB C 33.623 0.002 1 122 79 79 VAL N N 126.083 0.002 1 123 80 80 ASP H H 8.625 0.010 1 124 80 80 ASP C C 174.088 0.009 1 125 80 80 ASP CA C 53.264 0.002 1 126 80 80 ASP CB C 41.789 0.003 1 127 80 80 ASP N N 127.135 0.003 1 128 81 81 GLY H H 9.056 0.008 1 129 81 81 GLY C C 177.421 0.002 1 130 81 81 GLY CA C 47.682 0.006 1 131 81 81 GLY N N 113.975 0.010 1 132 82 82 ALA H H 8.610 0.005 1 133 82 82 ALA C C 175.019 0.002 1 134 82 82 ALA CA C 52.067 0.003 1 135 82 82 ALA CB C 19.314 0.010 1 136 82 82 ALA N N 123.446 0.004 1 137 83 83 VAL H H 8.447 0.008 1 138 83 83 VAL C C 176.632 0.001 1 139 83 83 VAL CA C 62.613 0.007 1 140 83 83 VAL CB C 31.635 0.010 1 141 83 83 VAL N N 124.299 0.010 1 142 84 84 LEU H H 7.639 0.008 1 143 84 84 LEU C C 176.379 0.001 1 144 84 84 LEU CA C 53.830 0.008 1 145 84 84 LEU CB C 38.322 0.004 1 146 84 84 LEU N N 125.085 0.008 1 147 85 85 PRO CA C 62.677 0.003 1 148 85 85 PRO CB C 35.217 0.006 1 149 86 86 TRP H H 8.751 0.003 1 150 86 86 TRP C C 176.501 0.005 1 151 86 86 TRP CA C 56.861 0.005 1 152 86 86 TRP CB C 33.799 0.007 1 153 86 86 TRP N N 123.282 0.002 1 154 87 87 SER H H 7.383 0.004 1 155 87 87 SER C C 174.477 0.004 1 156 87 87 SER CA C 56.604 0.008 1 157 87 87 SER CB C 66.566 0.007 1 158 87 87 SER N N 120.324 0.002 1 159 88 88 LEU H H 7.863 0.003 1 160 88 88 LEU C C 171.207 0.002 1 161 88 88 LEU CA C 54.816 0.008 1 162 88 88 LEU CB C 47.100 0.002 1 163 88 88 LEU N N 120.876 0.002 1 164 89 89 HIS H H 8.443 0.009 1 165 89 89 HIS C C 173.758 0.005 1 166 89 89 HIS CA C 54.688 0.004 1 167 89 89 HIS CB C 32.548 0.002 1 168 89 89 HIS N N 125.317 0.002 1 169 90 90 ILE H H 9.591 0.006 1 170 90 90 ILE C C 175.112 0.006 1 171 90 90 ILE CA C 60.656 0.003 1 172 90 90 ILE CB C 41.853 0.009 1 173 90 90 ILE N N 125.183 0.002 1 174 91 91 THR H H 8.494 0.001 1 175 91 91 THR C C 174.339 0.007 1 176 91 91 THR CA C 60.560 0.001 1 177 91 91 THR CB C 70.316 0.008 1 178 91 91 THR N N 121.219 0.007 1 179 92 92 THR H H 8.730 0.002 1 180 92 92 THR C C 173.834 0.005 1 181 92 92 THR CA C 59.279 0.004 1 182 92 92 THR CB C 69.963 0.010 1 183 92 92 THR N N 117.645 0.007 1 184 94 94 ASP CA C 54.152 0.005 1 185 94 94 ASP CB C 41.689 0.007 1 186 95 95 ALA H H 8.080 0.001 1 187 95 95 ALA C C 175.161 0.008 1 188 95 95 ALA CA C 52.503 0.004 1 189 95 95 ALA CB C 19.530 0.002 1 190 95 95 ALA N N 123.405 0.002 1 191 96 96 ALA H H 8.139 0.008 1 192 96 96 ALA C C 177.072 0.001 1 193 96 96 ALA CA C 52.312 0.003 1 194 96 96 ALA CB C 19.404 0.005 1 195 96 96 ALA N N 121.842 0.004 1 196 97 97 VAL H H 7.586 0.007 1 197 97 97 VAL C C 176.981 0.002 1 198 97 97 VAL CA C 62.127 0.003 1 199 97 97 VAL CB C 33.377 0.007 1 200 97 97 VAL N N 119.316 0.008 1 201 98 98 MET H H 8.129 0.004 1 202 98 98 MET C C 174.476 0.007 1 203 98 98 MET CA C 54.422 0.001 1 204 98 98 MET CB C 33.489 0.005 1 205 98 98 MET N N 124.733 0.008 1 206 99 99 GLY H H 8.440 0.005 1 207 99 99 GLY C C 174.643 0.008 1 208 99 99 GLY CA C 45.691 0.007 1 209 99 99 GLY N N 107.986 0.003 1 210 100 100 ASN H H 8.511 0.008 1 211 100 100 ASN C C 172.443 0.008 1 212 100 100 ASN CA C 53.464 0.009 1 213 100 100 ASN CB C 40.502 0.005 1 214 100 100 ASN N N 126.559 0.001 1 215 101 101 ILE H H 8.966 0.009 1 216 101 101 ILE C C 172.509 0.006 1 217 101 101 ILE CA C 59.667 0.006 1 218 101 101 ILE CB C 40.835 0.002 1 219 101 101 ILE N N 124.340 0.005 1 220 102 102 VAL H H 8.760 0.003 1 221 102 102 VAL C C 171.062 0.003 1 222 102 102 VAL CA C 59.632 0.005 1 223 102 102 VAL CB C 35.427 0.004 1 224 102 102 VAL N N 122.838 0.004 1 225 103 103 ALA H H 8.233 0.004 1 226 103 103 ALA C C 174.024 0.001 1 227 103 103 ALA CA C 50.956 0.001 1 228 103 103 ALA CB C 24.772 0.007 1 229 103 103 ALA N N 122.104 0.004 1 230 104 104 GLN H H 8.401 0.009 1 231 104 104 GLN C C 173.901 0.005 1 232 104 104 GLN CA C 54.263 0.005 1 233 104 104 GLN CB C 32.034 0.004 1 234 104 104 GLN N N 120.631 0.004 1 235 105 105 GLY H H 8.929 0.004 1 236 105 105 GLY C C 175.094 0.009 1 237 105 105 GLY CA C 44.529 0.009 1 238 105 105 GLY N N 115.985 0.001 1 239 106 106 ASN H H 7.797 0.002 1 240 106 106 ASN C C 173.643 0.001 1 241 106 106 ASN CA C 51.607 0.008 1 242 106 106 ASN CB C 38.327 0.008 1 243 106 106 ASN N N 115.218 0.002 1 244 107 107 SER H H 8.491 0.001 1 245 107 107 SER C C 175.984 0.009 1 246 107 107 SER CA C 56.460 0.003 1 247 107 107 SER CB C 65.300 0.006 1 248 107 107 SER N N 118.363 0.003 1 249 108 108 ASP H H 8.303 0.001 1 250 108 108 ASP C C 173.736 0.007 1 251 108 108 ASP CA C 53.828 0.008 1 252 108 108 ASP CB C 40.047 0.009 1 253 108 108 ASP N N 118.003 0.003 1 254 109 109 SER H H 7.419 0.007 1 255 109 109 SER C C 175.977 0.007 1 256 109 109 SER CA C 57.183 0.003 1 257 109 109 SER CB C 64.846 0.006 1 258 109 109 SER N N 110.418 0.003 1 259 110 110 ILE H H 8.145 0.005 1 260 110 110 ILE C C 172.732 0.005 1 261 110 110 ILE CA C 61.314 0.001 1 262 110 110 ILE CB C 39.980 0.001 1 263 110 110 ILE N N 121.333 0.007 1 264 111 111 GLY H H 8.608 0.008 1 265 111 111 GLY C C 171.606 0.007 1 266 111 111 GLY CA C 44.072 0.006 1 267 111 111 GLY N N 111.458 0.002 1 268 112 112 CYS H H 8.235 0.001 1 269 112 112 CYS C C 170.769 0.001 1 270 112 112 CYS CA C 50.865 0.004 1 271 112 112 CYS CB C 46.082 0.002 1 272 112 112 CYS N N 112.973 0.002 1 273 113 113 ARG H H 9.020 0.002 1 274 113 113 ARG C C 172.527 0.004 1 275 113 113 ARG CA C 55.661 0.001 1 276 113 113 ARG CB C 35.308 0.003 1 277 113 113 ARG N N 120.456 0.003 1 278 114 114 ILE H H 8.938 0.008 1 279 114 114 ILE C C 176.770 0.010 1 280 114 114 ILE CA C 60.679 0.004 1 281 114 114 ILE CB C 40.640 0.004 1 282 114 114 ILE N N 123.705 0.003 1 283 115 115 THR H H 8.752 0.002 1 284 115 115 THR C C 175.068 0.004 1 285 115 115 THR CA C 61.577 0.003 1 286 115 115 THR CB C 69.700 0.005 1 287 115 115 THR N N 126.850 0.008 1 288 116 116 VAL H H 9.049 0.006 1 289 116 116 VAL C C 173.410 0.005 1 290 116 116 VAL CA C 60.900 0.006 1 291 116 116 VAL CB C 34.359 0.007 1 292 116 116 VAL N N 125.632 0.004 1 293 117 117 ASP CA C 56.082 0.005 1 294 117 117 ASP CB C 39.595 0.002 1 295 118 118 GLY H H 8.590 0.006 1 296 118 118 GLY C C 176.212 0.003 1 297 118 118 GLY CA C 45.253 0.003 1 298 118 118 GLY N N 102.511 0.001 1 299 119 119 LYS H H 7.821 0.006 1 300 119 119 LYS C C 177.250 0.007 1 301 119 119 LYS CA C 53.994 0.002 1 302 119 119 LYS CB C 34.226 0.007 1 303 119 119 LYS N N 121.052 0.009 1 304 120 120 VAL H H 9.113 0.003 1 305 120 120 VAL C C 175.773 0.003 1 306 120 120 VAL CA C 65.032 0.010 1 307 120 120 VAL CB C 31.352 0.003 1 308 120 120 VAL N N 127.727 0.009 1 309 121 121 ARG H H 8.948 0.007 1 310 121 121 ARG C C 176.643 0.008 1 311 121 121 ARG CA C 53.723 0.003 1 312 121 121 ARG CB C 32.541 0.002 1 313 121 121 ARG N N 127.209 0.008 1 314 122 122 ALA H H 7.698 0.004 1 315 122 122 ALA C C 175.706 0.002 1 316 122 122 ALA CA C 52.368 0.002 1 317 122 122 ALA CB C 23.018 0.008 1 318 122 122 ALA N N 120.256 0.006 1 319 123 123 GLU H H 8.386 0.010 1 320 123 123 GLU C C 174.973 0.001 1 321 123 123 GLU CA C 56.313 0.005 1 322 123 123 GLU N N 122.328 0.008 1 323 124 124 ARG CA C 57.204 0.009 1 324 124 124 ARG CB C 32.544 0.001 1 325 125 125 VAL H H 8.934 0.001 1 326 125 125 VAL C C 174.794 0.010 1 327 125 125 VAL CA C 61.079 0.003 1 328 125 125 VAL N N 130.155 0.009 1 329 126 126 SER H H 8.947 0.005 1 330 126 126 SER C C 175.220 0.009 1 331 126 126 SER CA C 55.974 0.005 1 332 126 126 SER CB C 65.862 0.008 1 333 126 126 SER N N 122.379 0.003 1 334 127 127 ASN H H 8.660 0.003 1 335 127 127 ASN C C 172.856 0.009 1 336 127 127 ASN CA C 52.530 0.010 1 337 127 127 ASN CB C 39.920 0.008 1 338 127 127 ASN N N 125.324 0.009 1 339 128 128 GLU H H 7.635 0.010 1 340 128 128 GLU C C 173.524 0.004 1 341 128 128 GLU CA C 54.949 0.002 1 342 128 128 GLU CB C 31.219 0.007 1 343 128 128 GLU N N 120.936 0.005 1 344 129 129 VAL H H 8.069 0.005 1 345 129 129 VAL C C 173.657 0.002 1 346 129 129 VAL CA C 64.109 0.009 1 347 129 129 VAL CB C 31.488 0.001 1 348 129 129 VAL N N 119.528 0.001 1 349 130 130 ASN H H 8.221 0.006 1 350 130 130 ASN C C 176.831 0.005 1 351 130 130 ASN CA C 54.237 0.001 1 352 130 130 ASN CB C 37.074 0.004 1 353 130 130 ASN N N 123.643 0.008 1 354 131 131 ALA H H 7.612 0.003 1 355 131 131 ALA C C 175.382 0.001 1 356 131 131 ALA CA C 54.281 0.004 1 357 131 131 ALA CB C 20.170 0.006 1 358 131 131 ALA N N 121.390 0.008 1 359 134 134 TYR CA C 53.371 0.009 1 360 134 134 TYR CB C 38.941 0.004 1 361 135 135 CYS H H 8.248 0.003 1 362 135 135 CYS C C 175.088 0.005 1 363 135 135 CYS CA C 54.260 0.004 1 364 135 135 CYS CB C 41.739 0.004 1 365 135 135 CYS N N 120.283 0.005 1 366 138 138 LYS CA C 62.388 0.001 1 367 138 138 LYS CB C 32.851 0.002 1 368 139 139 SER H H 7.948 0.003 1 369 139 139 SER CA C 59.821 0.010 1 370 139 139 SER CB C 64.636 0.009 1 371 139 139 SER N N 124.771 0.006 1 372 140 140 ALA CA C 52.641 0.006 1 373 140 140 ALA CB C 19.427 0.010 1 stop_ save_