data_16253 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR chemical shift assignments for Rv2377c, a MbtH-like protein from Mycobacterium tuberculosis: A Structural Genomics Center for Infectious Disease (SSGCID) community request ; _BMRB_accession_number 16253 _BMRB_flat_file_name bmr16253.str _Entry_type original _Submission_date 2009-04-11 _Accession_date 2009-04-11 _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 Buchko Garry W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 264 "13C chemical shifts" 210 "15N chemical shifts" 52 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-08-12 update BMRB 'update entry citation' 2010-05-20 update BMRB 'update entry citation' 2009-07-17 update author 'update entry title' 2009-05-20 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of Rv2377c-founding member of the MbtH-like protein family.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20434955 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Buchko Garry W. . 2 Kim Chang-Yub . . 3 Terwilliger Thomas C. . 4 Myler Peter J. . stop_ _Journal_abbreviation 'Tuberculosis (Edinb)' _Journal_name_full 'Tuberculosis (Edinburgh, Scotland)' _Journal_volume 90 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 245 _Page_last 251 _Year 2010 _Details . loop_ _Keyword 'drug target' mycobactin siderophores SSGCID tuberculosis stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Rv2377c _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Rv2377c $Rv2377c stop_ _System_molecular_weight 8363 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'siderophore assembly?' stop_ _Database_query_date . _Details 'monomer in solution' save_ ######################## # Monomeric polymers # ######################## save_Rv2377c _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Rv2377c _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 74 _Mol_residue_sequence ; GSHMSTNPFDDDNGAFFVLV NDEDQHSLWPVFADIPAGWR VVHGEASRAACLDYVEKNWT DLRPKSLRDAMVED ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 SER 6 THR 7 ASN 8 PRO 9 PHE 10 ASP 11 ASP 12 ASP 13 ASN 14 GLY 15 ALA 16 PHE 17 PHE 18 VAL 19 LEU 20 VAL 21 ASN 22 ASP 23 GLU 24 ASP 25 GLN 26 HIS 27 SER 28 LEU 29 TRP 30 PRO 31 VAL 32 PHE 33 ALA 34 ASP 35 ILE 36 PRO 37 ALA 38 GLY 39 TRP 40 ARG 41 VAL 42 VAL 43 HIS 44 GLY 45 GLU 46 ALA 47 SER 48 ARG 49 ALA 50 ALA 51 CYS 52 LEU 53 ASP 54 TYR 55 VAL 56 GLU 57 LYS 58 ASN 59 TRP 60 THR 61 ASP 62 LEU 63 ARG 64 PRO 65 LYS 66 SER 67 LEU 68 ARG 69 ASP 70 ALA 71 MET 72 VAL 73 GLU 74 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-28 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 2KHR "Solution Structure Of Rv2377c, A Mbth-Like Protein From Mycobacterium Tuberculosis" 100.00 74 100.00 100.00 1.32e-46 DBJ BAH26669 "putative protein [Mycobacterium bovis BCG str. Tokyo 172]" 95.95 71 98.59 98.59 1.68e-43 DBJ BAL66401 "putative protein [Mycobacterium tuberculosis str. Erdman = ATCC 35801]" 95.95 71 98.59 98.59 1.68e-43 DBJ BAQ06468 "putative protein [Mycobacterium tuberculosis str. Kurono]" 95.95 71 98.59 98.59 1.68e-43 DBJ GAA46054 "putative protein [Mycobacterium tuberculosis NCGM2209]" 95.95 71 98.59 98.59 1.68e-43 EMBL CAL72379 "Putative conserved protein mbtH [Mycobacterium bovis BCG str. Pasteur 1173P2]" 95.95 71 98.59 98.59 1.68e-43 EMBL CCC27461 "putative conserved protein MBTH [Mycobacterium africanum GM041182]" 95.95 71 98.59 98.59 1.68e-43 EMBL CCC44740 "putative conserved protein MBTH [Mycobacterium canettii CIPT 140010059]" 95.95 71 98.59 98.59 1.68e-43 EMBL CCC64968 "putative conserved protein mbtH [Mycobacterium bovis BCG str. Moreau RDJ]" 95.95 71 98.59 98.59 1.68e-43 EMBL CCE37847 "mbtH [Mycobacterium tuberculosis UT205]" 95.95 71 98.59 98.59 1.68e-43 GB AAK46740 "mbtH protein [Mycobacterium tuberculosis CDC1551]" 95.95 71 98.59 98.59 1.68e-43 GB ABQ74170 "protein MbtH [Mycobacterium tuberculosis H37Ra]" 95.95 71 100.00 100.00 4.81e-44 GB ABR06731 "hypotehtical mycobactin/exochelin synthesis protein mbtH [Mycobacterium tuberculosis F11]" 95.95 71 98.59 98.59 1.68e-43 GB ACT24652 "hypothetical protein mbtH [Mycobacterium tuberculosis KZN 1435]" 95.95 71 98.59 98.59 1.68e-43 GB AEB03737 "hypothetical protein mbtH [Mycobacterium tuberculosis KZN 4207]" 95.95 71 98.59 98.59 1.68e-43 REF NP_216893 "hypothetical protein Rv2377c [Mycobacterium tuberculosis H37Rv]" 95.95 71 100.00 100.00 4.81e-44 REF NP_856047 "protein MbtH [Mycobacterium bovis AF2122/97]" 95.95 71 98.59 98.59 1.68e-43 REF WP_003412265 "MULTISPECIES: protein MbtH [Mycobacterium]" 95.95 71 98.59 98.59 1.68e-43 REF WP_003916994 "protein MbtH [Mycobacterium tuberculosis]" 95.95 71 100.00 100.00 4.81e-44 REF WP_015290621 "hypothetical protein [Mycobacterium canettii]" 95.95 71 97.18 97.18 6.49e-43 SP P59965 "RecName: Full=Protein MbtH" 95.95 71 98.59 98.59 1.68e-43 SP P9WIP4 "RecName: Full=Protein MbtH" 95.95 71 98.59 98.59 1.68e-43 SP P9WIP5 "RecName: Full=Protein MbtH" 95.95 71 100.00 100.00 4.81e-44 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $Rv2377c 'Mycobacterium tuberculosis' 1773 Bacteria . Mycobacterium tuberculosis Rv2377c 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 $Rv2377c 'recombinant technology' . Escherichia coli BL21PRO 'modifed 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 _Isotopic_labeling $Rv2377c 2 mM '[U-98% 13C; U-98% 15N]' 'sodium chloride' 300 mM 'natural abundance' TRIS 20 mM 'natural abundance' DTT 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Rv2377c 2 mM '[U-98% 13C; U-98% 15N]' 'sodium chloride' 300 mM 'natural abundance' TRIS 20 mM 'natural abundance' DTT 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_Felix _Saveframe_category software _Name FELIX _Version 2007 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.115 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _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_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HC(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HC(CO)NH' _Sample_label $sample_1 save_ save_deuterium_X-change_12 _Saveframe_category NMR_applied_experiment _Experiment_name 'deuterium X-change' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.32 0.005 M pH 7.1 0.1 pH pressure 1.0 . atm temperature 298 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 $Felix $SPARKY stop_ loop_ _Experiment_label '3D 1H-15N NOESY' '3D C(CO)NH' '3D HCCH-TOCSY' '2D 1H-13C HSQC' 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 Rv2377c _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 1 3 HIS CA C 54.8 0.2 1 2 1 3 HIS CB C 31.6 0.2 1 3 2 4 MET H H 8.43 0.02 1 4 2 4 MET HE H 1.99 0.02 1 5 2 4 MET C C 176.0 0.2 1 6 2 4 MET CA C 55.4 0.2 1 7 2 4 MET CB C 32.9 0.2 1 8 2 4 MET CE C 16.9 0.2 1 9 2 4 MET N N 120.5 0.2 1 10 3 5 SER H H 8.40 0.02 1 11 3 5 SER HA H 4.50 0.02 1 12 3 5 SER HB2 H 3.88 0.02 2 13 3 5 SER HB3 H 3.88 0.02 2 14 3 5 SER C C 174.7 0.2 1 15 3 5 SER CA C 58.4 0.2 1 16 3 5 SER CB C 63.8 0.2 1 17 3 5 SER N N 117.3 0.2 1 18 4 6 THR H H 8.21 0.02 1 19 4 6 THR HA H 4.33 0.02 1 20 4 6 THR HB H 4.23 0.02 1 21 4 6 THR HG2 H 1.18 0.02 1 22 4 6 THR C C 174.0 0.2 1 23 4 6 THR CA C 61.9 0.2 1 24 4 6 THR CB C 69.9 0.2 1 25 4 6 THR CG2 C 21.8 0.2 1 26 4 6 THR N N 115.4 0.2 1 27 5 7 ASN H H 8.44 0.02 1 28 5 7 ASN HA H 4.95 0.02 1 29 5 7 ASN HB2 H 2.85 0.02 2 30 5 7 ASN HB3 H 2.67 0.02 2 31 5 7 ASN HD21 H 7.63 0.02 2 32 5 7 ASN HD22 H 6.96 0.02 2 33 5 7 ASN CA C 50.9 0.2 1 34 5 7 ASN CB C 39.0 0.2 1 35 5 7 ASN N N 121.6 0.2 1 36 5 7 ASN ND2 N 113.0 0.2 1 37 6 8 PRO HA H 4.31 0.02 1 38 6 8 PRO HB2 H 2.12 0.02 2 39 6 8 PRO HB3 H 1.54 0.02 2 40 6 8 PRO HD2 H 3.75 0.02 2 41 6 8 PRO HD3 H 3.75 0.02 2 42 6 8 PRO HG2 H 1.86 0.02 2 43 6 8 PRO HG3 H 1.65 0.02 2 44 6 8 PRO C C 177.1 0.2 1 45 6 8 PRO CA C 64.0 0.2 1 46 6 8 PRO CB C 32.1 0.2 1 47 6 8 PRO CD C 50.7 0.2 1 48 6 8 PRO CG C 27.0 0.2 1 49 7 9 PHE H H 8.02 0.02 1 50 7 9 PHE HA H 4.48 0.02 1 51 7 9 PHE HB2 H 2.96 0.02 2 52 7 9 PHE HB3 H 3.16 0.02 2 53 7 9 PHE HD1 H 7.22 0.02 3 54 7 9 PHE HD2 H 7.22 0.02 3 55 7 9 PHE CA C 58.3 0.2 1 56 7 9 PHE CB C 38.8 0.2 1 57 7 9 PHE CD1 C 131.8 0.2 3 58 7 9 PHE CD2 C 131.8 0.2 3 59 7 9 PHE N N 117.2 0.2 1 60 10 12 ASP C C 176.7 0.2 1 61 10 12 ASP CA C 54.8 0.2 1 62 10 12 ASP CB C 41.0 0.2 1 63 11 13 ASN H H 8.49 0.02 1 64 11 13 ASN HD21 H 7.72 0.02 2 65 11 13 ASN HD22 H 6.95 0.02 2 66 11 13 ASN C C 175.7 0.2 1 67 11 13 ASN CA C 53.4 0.2 1 68 11 13 ASN CB C 39.2 0.2 1 69 11 13 ASN N N 118.5 0.2 1 70 11 13 ASN ND2 N 114.1 0.2 1 71 12 14 GLY H H 8.20 0.02 1 72 12 14 GLY HA2 H 3.99 0.02 2 73 12 14 GLY HA3 H 3.82 0.02 2 74 12 14 GLY C C 172.2 0.2 1 75 12 14 GLY CA C 45.2 0.2 1 76 12 14 GLY N N 108.5 0.2 1 77 13 15 ALA H H 7.67 0.02 1 78 13 15 ALA HA H 4.60 0.02 1 79 13 15 ALA HB H 1.08 0.02 1 80 13 15 ALA C C 176.5 0.2 1 81 13 15 ALA CA C 51.4 0.2 1 82 13 15 ALA CB C 21.0 0.2 1 83 13 15 ALA N N 122.6 0. 1 84 14 16 PHE H H 9.35 0.02 1 85 14 16 PHE HA H 4.96 0.02 1 86 14 16 PHE HB2 H 3.11 0.02 2 87 14 16 PHE HB3 H 2.91 0.02 2 88 14 16 PHE HD1 H 6.98 0.02 3 89 14 16 PHE HD2 H 6.98 0.02 3 90 14 16 PHE HE1 H 7.50 0.02 3 91 14 16 PHE HE2 H 7.50 0.02 3 92 14 16 PHE C C 174.3 0.2 1 93 14 16 PHE CA C 57.6 0.2 1 94 14 16 PHE CB C 45.7 0.2 1 95 14 16 PHE CD1 C 131.5 0.2 3 96 14 16 PHE CD2 C 131.5 0.2 3 97 14 16 PHE CE1 C 132.0 0.2 3 98 14 16 PHE CE2 C 132.0 0.2 3 99 14 16 PHE N N 120.0 0.2 1 100 15 17 PHE H H 9.55 0.02 1 101 15 17 PHE HA H 5.60 0.02 1 102 15 17 PHE HB2 H 3.39 0.02 2 103 15 17 PHE HB3 H 2.73 0.02 2 104 15 17 PHE HD1 H 7.15 0.02 3 105 15 17 PHE HD2 H 7.15 0.02 3 106 15 17 PHE C C 177.7 0.2 1 107 15 17 PHE CA C 55.9 0.2 1 108 15 17 PHE CB C 44.1 0.2 1 109 15 17 PHE CD1 C 131.8 0.2 3 110 15 17 PHE CD2 C 131.8 0.2 3 111 15 17 PHE N N 115.7 0.2 1 112 16 18 VAL H H 8.67 0.02 1 113 16 18 VAL HA H 4.22 0.02 1 114 16 18 VAL HB H 1.92 0.02 1 115 16 18 VAL HG1 H 1.13 0.02 2 116 16 18 VAL HG2 H 1.13 0.02 2 117 16 18 VAL C C 175.2 0.2 1 118 16 18 VAL CA C 62.7 0.2 1 119 16 18 VAL CB C 32.7 0.2 1 120 16 18 VAL CG1 C 22.3 0.2 2 121 16 18 VAL CG2 C 22.3 0.2 2 122 16 18 VAL N N 117.2 0.2 1 123 17 19 LEU H H 9.50 0.02 1 124 17 19 LEU HA H 5.73 0.02 1 125 17 19 LEU HB2 H 1.87 0.02 2 126 17 19 LEU HB3 H 1.63 0.02 2 127 17 19 LEU HD1 H 0.59 0.02 2 128 17 19 LEU HD2 H 0.07 0.02 2 129 17 19 LEU HG H 1.65 0.02 1 130 17 19 LEU C C 176.7 0.2 1 131 17 19 LEU CA C 52.1 0.2 1 132 17 19 LEU CB C 46.8 0.2 1 133 17 19 LEU CD1 C 24.6 0.2 1 134 17 19 LEU CD2 C 25.5 0.2 1 135 17 19 LEU CG C 27.5 0.2 1 136 17 19 LEU N N 127.1 0.2 1 137 18 20 VAL H H 9.17 0.02 1 138 18 20 VAL HA H 5.71 0.02 1 139 18 20 VAL HB H 1.95 0.02 1 140 18 20 VAL HG1 H 0.89 0.02 2 141 18 20 VAL HG2 H 0.89 0.02 2 142 18 20 VAL C C 174.8 0.2 1 143 18 20 VAL CA C 59.3 0.2 1 144 18 20 VAL CB C 36.7 0.2 1 145 18 20 VAL CG1 C 21.4 0.2 2 146 18 20 VAL CG2 C 21.4 0.2 2 147 18 20 VAL N N 115.9 0.2 1 148 19 21 ASN H H 7.32 0.02 1 149 19 21 ASN HA H 4.72 0.02 1 150 19 21 ASN HB2 H 2.35 0.02 2 151 19 21 ASN HB3 H 0.18 0.02 2 152 19 21 ASN C C 177.7 0.2 1 153 19 21 ASN CA C 49.7 0.2 1 154 19 21 ASN CB C 37.5 0.2 1 155 19 21 ASN N N 122.6 0.2 1 156 20 22 ASP H H 8.24 0.02 1 157 20 22 ASP HA H 4.40 0.02 1 158 20 22 ASP HB2 H 2.69 0.02 2 159 20 22 ASP HB3 H 2.54 0.02 2 160 20 22 ASP C C 176.6 0.2 1 161 20 22 ASP CA C 56.4 0.2 1 162 20 22 ASP CB C 40.1 0.2 1 163 20 22 ASP N N 117.5 0.2 1 164 21 23 GLU H H 7.22 0.02 1 165 21 23 GLU HA H 4.38 0.02 1 166 21 23 GLU HB2 H 2.25 0.02 2 167 21 23 GLU HB3 H 1.65 0.02 2 168 21 23 GLU HG2 H 2.08 0.02 2 169 21 23 GLU HG3 H 2.08 0.02 2 170 21 23 GLU C C 175.5 0.2 1 171 21 23 GLU CA C 55.6 0.2 1 172 21 23 GLU CB C 29.5 0.2 1 173 21 23 GLU CG C 36.5 0.2 1 174 21 23 GLU N N 118.1 0.2 1 175 22 24 ASP H H 8.03 0.02 1 176 22 24 ASP HA H 4.28 0.02 1 177 22 24 ASP HB2 H 3.15 0.02 2 178 22 24 ASP HB3 H 2.71 0.02 2 179 22 24 ASP CA C 56.2 0.2 1 180 22 24 ASP CB C 40.0 0.2 1 181 22 24 ASP N N 115.7 0.2 1 182 23 25 GLN H H 7.71 0.02 1 183 23 25 GLN HA H 4.27 0.02 1 184 23 25 GLN HB2 H 1.96 0.02 2 185 23 25 GLN HB3 H 1.80 0.02 2 186 23 25 GLN HG2 H 2.32 0.02 2 187 23 25 GLN HG3 H 2.32 0.02 2 188 23 25 GLN C C 175.3 0.2 1 189 23 25 GLN CA C 55.2 0.2 1 190 23 25 GLN CB C 29.4 0.2 1 191 23 25 GLN N N 116.8 0.2 1 192 24 26 HIS H H 8.87 0.02 1 193 24 26 HIS HA H 6.03 0.02 1 194 24 26 HIS HB2 H 2.62 0.02 2 195 24 26 HIS HB3 H 2.41 0.02 2 196 24 26 HIS CA C 54.4 0.2 1 197 24 26 HIS CB C 32.7 0.2 1 198 24 26 HIS N N 113.4 0.2 1 199 25 27 SER HB2 H 3.50 0.02 2 200 25 27 SER HB3 H 3.22 0.02 2 201 25 27 SER CB C 66.8 0.2 1 202 26 28 LEU HA H 5.43 0.02 1 203 26 28 LEU HB2 H 1.64 0.02 2 204 26 28 LEU HB3 H 1.64 0.02 2 205 26 28 LEU HD1 H 0.79 0.02 2 206 26 28 LEU HD2 H 0.60 0.02 2 207 26 28 LEU HG H 1.69 0.02 1 208 26 28 LEU CA C 56.1 0.2 1 209 26 28 LEU CB C 43.6 0.2 1 210 26 28 LEU CD1 C 24.4 0.2 2 211 26 28 LEU CD2 C 25.7 0.2 2 212 26 28 LEU CG C 30.5 0.2 1 213 27 29 TRP HA H 5.32 0.02 1 214 27 29 TRP HB2 H 3.14 0.02 2 215 27 29 TRP HB3 H 2.99 0.02 2 216 27 29 TRP HD1 H 7.08 0.02 1 217 27 29 TRP HE1 H 9.05 0.02 1 218 27 29 TRP HE3 H 7.59 0.02 1 219 27 29 TRP HZ3 H 7.45 0.02 1 220 27 29 TRP CA C 54.1 0.2 1 221 27 29 TRP CB C 36.0 0.2 1 222 27 29 TRP CD1 C 127.5 0.2 1 223 27 29 TRP NE1 N 129.5 0.2 1 224 28 30 PRO HD2 H 3.06 0.02 2 225 28 30 PRO HD3 H 1.97 0.02 2 226 28 30 PRO C C 177.5 0.2 1 227 28 30 PRO CA C 62.4 0.2 1 228 28 30 PRO CB C 31.7 0.2 1 229 28 30 PRO CD C 50.1 0.2 1 230 28 30 PRO CG C 26.6 0.2 1 231 29 31 VAL H H 7.00 0.02 1 232 29 31 VAL HA H 3.71 0.02 1 233 29 31 VAL HB H 1.57 0.02 1 234 29 31 VAL HG1 H 0.31 0.02 2 235 29 31 VAL HG2 H 0.11 0.02 2 236 29 31 VAL CA C 63.6 0.2 1 237 29 31 VAL CB C 31.2 0.2 1 238 29 31 VAL CG1 C 19.8 0.2 2 239 29 31 VAL CG2 C 20.1 0.2 2 240 29 31 VAL N N 114.1 0.2 1 241 31 33 ALA HB H 1.10 0.02 1 242 31 33 ALA C C 177.5 0.2 1 243 31 33 ALA CA C 50.9 0.2 1 244 31 33 ALA CB C 20.2 0.2 1 245 32 34 ASP H H 8.83 0.02 1 246 32 34 ASP HA H 4.50 0.02 1 247 32 34 ASP HB2 H 2.66 0.02 2 248 32 34 ASP HB3 H 2.66 0.02 2 249 32 34 ASP C C 176.9 0.2 1 250 32 34 ASP CA C 55.2 0.2 1 251 32 34 ASP CB C 40.4 0.2 1 252 32 34 ASP N N 124.6 0.2 1 253 33 35 ILE H H 8.59 0.02 1 254 33 35 ILE HA H 3.61 0.02 1 255 33 35 ILE HB H 1.69 0.02 1 256 33 35 ILE HD1 H 0.61 0.02 1 257 33 35 ILE HG12 H 1.52 0.02 2 258 33 35 ILE HG13 H 1.12 0.02 2 259 33 35 ILE HG2 H 0.65 0.02 1 260 33 35 ILE C C 176.1 0.2 1 261 33 35 ILE CA C 58.6 0.2 1 262 33 35 ILE CB C 37.6 0.2 1 263 33 35 ILE CD1 C 12.1 0.2 1 264 33 35 ILE CG1 C 27.9 0.2 1 265 33 35 ILE CG2 C 17.1 0.2 1 266 33 35 ILE N N 125.2 0.2 1 267 34 36 PRO HA H 4.29 0.02 1 268 34 36 PRO HB2 H 1.98 0.02 2 269 34 36 PRO HB3 H 1.61 0.02 2 270 34 36 PRO HD2 H 2.55 0.02 2 271 34 36 PRO HD3 H 2.10 0.02 2 272 34 36 PRO HG2 H 0.80 0.02 2 273 34 36 PRO HG3 H 0.74 0.02 2 274 34 36 PRO C C 179.4 0.2 1 275 34 36 PRO CA C 62.6 0.2 1 276 34 36 PRO CB C 31.6 0.2 1 277 34 36 PRO CD C 50.1 0.2 1 278 34 36 PRO CG C 26.4 0.2 1 279 35 37 ALA H H 8.30 0.02 1 280 35 37 ALA HA H 4.19 0.02 1 281 35 37 ALA HB H 1.42 0.02 1 282 35 37 ALA CA C 53.6 0.2 1 283 35 37 ALA CB C 18.4 0.2 1 284 35 37 ALA N N 123.6 0.2 1 285 36 38 GLY H H 8.74 0.02 1 286 36 38 GLY HA2 H 4.21 0.02 2 287 36 38 GLY HA3 H 3.60 0.02 2 288 36 38 GLY C C 174.0 0.2 1 289 36 38 GLY CA C 45.0 0.2 1 290 36 38 GLY N N 110.2 0.2 1 291 37 39 TRP H H 7.70 0.02 1 292 37 39 TRP HA H 4.90 0.02 1 293 37 39 TRP HB2 H 2.85 0.02 2 294 37 39 TRP HB3 H 2.76 0.02 2 295 37 39 TRP HD1 H 6.97 0.02 1 296 37 39 TRP HE1 H 10.16 0.02 1 297 37 39 TRP C C 175.0 0.2 1 298 37 39 TRP CA C 56.0 0.2 1 299 37 39 TRP CB C 31.8 0.2 1 300 37 39 TRP CD1 C 128.2 0.2 1 301 37 39 TRP N N 120.8 0.2 1 302 37 39 TRP NE1 N 129.6 0.2 1 303 38 40 ARG H H 9.05 0.02 1 304 38 40 ARG HB2 H 1.67 0.02 2 305 38 40 ARG HB3 H 1.67 0.02 2 306 38 40 ARG HD2 H 3.07 0.02 2 307 38 40 ARG HD3 H 3.07 0.02 2 308 38 40 ARG HG2 H 1.57 0.02 2 309 38 40 ARG HG3 H 1.34 0.02 2 310 38 40 ARG C C 174.9 0.2 1 311 38 40 ARG CA C 54.0 0.2 1 312 38 40 ARG CB C 33.3 0.2 1 313 38 40 ARG CD C 43.4 0.2 1 314 38 40 ARG CG C 26.9 0.2 1 315 38 40 ARG N N 118.2 0.2 1 316 39 41 VAL H H 8.66 0.02 1 317 39 41 VAL HA H 4.04 0.02 1 318 39 41 VAL HB H 1.69 0.02 1 319 39 41 VAL HG1 H 0.61 0.02 2 320 39 41 VAL HG2 H 0.21 0.02 2 321 39 41 VAL C C 178.0 0.2 1 322 39 41 VAL CA C 63.8 0.2 1 323 39 41 VAL CB C 32.4 0.2 1 324 39 41 VAL CG1 C 22.0 0.2 2 325 39 41 VAL CG2 C 21.2 0.2 2 326 39 41 VAL N N 122.7 0.2 1 327 40 42 VAL H H 9.09 0.02 1 328 40 42 VAL HA H 4.74 0.02 1 329 40 42 VAL HB H 2.47 0.02 1 330 40 42 VAL HG1 H 0.95 0.02 2 331 40 42 VAL HG2 H 0.95 0.02 2 332 40 42 VAL C C 174.8 0.2 1 333 40 42 VAL CA C 61.0 0.2 1 334 40 42 VAL CB C 34.1 0.2 1 335 40 42 VAL CG1 C 20.3 0.2 2 336 40 42 VAL CG2 C 20.3 0.2 2 337 40 42 VAL N N 119.8 0.2 1 338 41 43 HIS H H 7.70 0.02 1 339 41 43 HIS HA H 4.53 0.02 1 340 41 43 HIS HB2 H 2.13 0.02 2 341 41 43 HIS HB3 H 1.95 0.02 2 342 41 43 HIS C C 173.4 0.2 1 343 41 43 HIS CA C 57.5 0.2 1 344 41 43 HIS CB C 32.8 0.2 1 345 41 43 HIS N N 119.7 0. 1 346 42 44 GLY H H 7.59 0.02 1 347 42 44 GLY HA2 H 4.89 0.02 2 348 42 44 GLY HA3 H 3.06 0.02 2 349 42 44 GLY C C 174.6 0.2 1 350 42 44 GLY CA C 42.4 0.2 1 351 42 44 GLY N N 112.0 0.2 1 352 43 45 GLU H H 8.70 0.02 1 353 43 45 GLU HA H 4.12 0.02 1 354 43 45 GLU HB2 H 1.59 0.02 2 355 43 45 GLU HB3 H 1.59 0.02 2 356 43 45 GLU HG2 H 2.11 0.02 2 357 43 45 GLU HG3 H 1.98 0.02 2 358 43 45 GLU C C 175.2 0.2 1 359 43 45 GLU CA C 56.9 0.2 1 360 43 45 GLU CB C 30.9 0.2 1 361 43 45 GLU CG C 35.3 0.2 1 362 43 45 GLU N N 121.7 0.2 1 363 44 46 ALA H H 9.40 0.02 1 364 44 46 ALA HB H 1.58 0.02 1 365 44 46 ALA C C 175.1 0.2 1 366 44 46 ALA CA C 51.1 0.2 1 367 44 46 ALA CB C 22.3 0.2 1 368 44 46 ALA N N 127.0 0.2 1 369 45 47 SER H H 8.71 0.02 1 370 45 47 SER HA H 4.73 0.02 1 371 45 47 SER HB2 H 4.53 0.02 2 372 45 47 SER HB3 H 4.18 0.02 2 373 45 47 SER C C 175.0 0.2 1 374 45 47 SER CA C 57.9 0.2 1 375 45 47 SER CB C 64.9 0.2 1 376 45 47 SER N N 115.3 0.2 1 377 46 48 ARG H H 9.52 0.02 1 378 46 48 ARG HA H 3.39 0.02 1 379 46 48 ARG HB2 H 1.80 0.02 2 380 46 48 ARG HB3 H 1.69 0.02 2 381 46 48 ARG HD2 H 2.91 0.02 2 382 46 48 ARG HD3 H 2.75 0.02 2 383 46 48 ARG HG2 H 1.19 0.02 2 384 46 48 ARG HG3 H 0.63 0.02 2 385 46 48 ARG C C 178.3 0.2 1 386 46 48 ARG CA C 61.0 0.2 1 387 46 48 ARG CB C 30.1 0.2 1 388 46 48 ARG CD C 43.0 0.2 1 389 46 48 ARG CG C 27.7 0.2 1 390 46 48 ARG N N 123.4 0.2 1 391 47 49 ALA H H 8.62 0.02 1 392 47 49 ALA HA H 3.97 0.02 1 393 47 49 ALA HB H 1.43 0.02 1 394 47 49 ALA C C 180.5 0.2 1 395 47 49 ALA CA C 55.4 0.2 1 396 47 49 ALA CB C 18.2 0.2 1 397 47 49 ALA N N 118.8 0.2 1 398 48 50 ALA H H 8.13 0.02 1 399 48 50 ALA HA H 4.26 0.02 1 400 48 50 ALA HB H 1.72 0.02 1 401 48 50 ALA C C 182.5 0.2 1 402 48 50 ALA CA C 54.9 0.2 1 403 48 50 ALA CB C 19.1 0.2 1 404 48 50 ALA N N 122.1 0.2 1 405 49 51 CYS H H 8.53 0.02 1 406 49 51 CYS HA H 4.07 0.02 1 407 49 51 CYS HB2 H 3.16 0.02 2 408 49 51 CYS HB3 H 2.46 0.02 2 409 49 51 CYS C C 176.8 0.2 1 410 49 51 CYS CA C 65.0 0.2 1 411 49 51 CYS CB C 27.1 0.2 1 412 49 51 CYS N N 119.0 0.2 1 413 50 52 LEU H H 8.66 0.02 1 414 50 52 LEU HA H 3.99 0.02 1 415 50 52 LEU HB2 H 1.85 0.02 2 416 50 52 LEU HB3 H 1.48 0.02 2 417 50 52 LEU HD1 H 0.79 0.02 2 418 50 52 LEU HD2 H 0.79 0.02 2 419 50 52 LEU HG H 0.78 0.02 1 420 50 52 LEU C C 179.8 0.2 1 421 50 52 LEU CA C 58.2 0.2 1 422 50 52 LEU CB C 41.0 0.2 1 423 50 52 LEU CD1 C 23.0 0.2 2 424 50 52 LEU CD2 C 23.0 0.2 2 425 50 52 LEU CG C 25.5 0.2 1 426 50 52 LEU N N 121.1 0.2 1 427 51 53 ASP H H 8.02 0.02 1 428 51 53 ASP HA H 4.37 0.02 1 429 51 53 ASP HB2 H 2.75 0.02 2 430 51 53 ASP HB3 H 2.75 0.02 2 431 51 53 ASP C C 177.5 0.2 1 432 51 53 ASP CA C 57.5 0.2 1 433 51 53 ASP CB C 41.5 0.2 1 434 51 53 ASP N N 120.3 0.2 1 435 52 54 TYR H H 7.76 0.02 1 436 52 54 TYR HA H 3.77 0.02 1 437 52 54 TYR HB2 H 3.18 0.02 2 438 52 54 TYR HB3 H 2.43 0.02 2 439 52 54 TYR HD1 H 6.64 0.02 3 440 52 54 TYR HD2 H 6.64 0.02 3 441 52 54 TYR HE1 H 6.66 0.02 3 442 52 54 TYR HE2 H 6.66 0.02 3 443 52 54 TYR C C 179.0 0.2 1 444 52 54 TYR CA C 62.3 0.2 1 445 52 54 TYR CB C 37.7 0.2 1 446 52 54 TYR CD1 C 132.9 0.2 3 447 52 54 TYR CD2 C 132.9 0.2 3 448 52 54 TYR CE1 C 118.1 0.2 3 449 52 54 TYR CE2 C 118.2 0.2 3 450 52 54 TYR N N 119.7 0.2 1 451 53 55 VAL H H 8.25 0.02 1 452 53 55 VAL HA H 3.58 0.02 1 453 53 55 VAL HB H 2.22 0.02 1 454 53 55 VAL HG1 H 1.12 0.02 2 455 53 55 VAL HG2 H 0.83 0.02 2 456 53 55 VAL C C 177.7 0.2 1 457 53 55 VAL CA C 66.8 0.2 1 458 53 55 VAL CB C 31.9 0.2 1 459 53 55 VAL CG1 C 23.9 0.2 2 460 53 55 VAL CG2 C 21.7 0.2 2 461 53 55 VAL N N 120.2 0.2 1 462 54 56 GLU H H 8.17 0.02 1 463 54 56 GLU HA H 4.01 0.02 1 464 54 56 GLU HB2 H 2.12 0.02 2 465 54 56 GLU HB3 H 2.12 0.02 2 466 54 56 GLU HG2 H 2.35 0.02 2 467 54 56 GLU HG3 H 2.22 0.02 2 468 54 56 GLU C C 178.7 0.2 1 469 54 56 GLU CA C 59.2 0.2 1 470 54 56 GLU CB C 29.6 0.2 1 471 54 56 GLU CG C 36.5 0.2 1 472 54 56 GLU N N 119.6 0.2 1 473 55 57 LYS H H 7.80 0.02 1 474 55 57 LYS HA H 4.04 0.02 1 475 55 57 LYS HB2 H 1.63 0.02 2 476 55 57 LYS HB3 H 1.63 0.02 2 477 55 57 LYS HD2 H 1.53 0.02 2 478 55 57 LYS HD3 H 1.53 0.02 2 479 55 57 LYS HE2 H 2.91 0.02 2 480 55 57 LYS HE3 H 2.91 0.02 2 481 55 57 LYS HG2 H 1.43 0.02 2 482 55 57 LYS HG3 H 1.34 0.02 2 483 55 57 LYS C C 177.9 0.2 1 484 55 57 LYS CA C 57.9 0.2 1 485 55 57 LYS CB C 33.3 0.2 1 486 55 57 LYS CD C 28.8 0.2 1 487 55 57 LYS CE C 42.3 0.2 1 488 55 57 LYS CG C 25.8 0.2 1 489 55 57 LYS N N 115.7 0.2 1 490 56 58 ASN H H 7.57 0.02 1 491 56 58 ASN HA H 4.49 0.02 1 492 56 58 ASN HB2 H 1.85 0.02 2 493 56 58 ASN HB3 H 1.85 0.02 2 494 56 58 ASN HD21 H 6.51 0.02 2 495 56 58 ASN HD22 H 6.35 0.02 2 496 56 58 ASN C C 174.3 0.2 1 497 56 58 ASN CA C 54.7 0.2 1 498 56 58 ASN CB C 40.1 0.2 1 499 56 58 ASN N N 115.0 0.2 1 500 56 58 ASN ND2 N 116.0 0.2 1 501 57 59 TRP H H 8.12 0.02 1 502 57 59 TRP HB2 H 3.31 0.02 2 503 57 59 TRP HB3 H 2.89 0.02 2 504 57 59 TRP HD1 H 7.31 0.02 1 505 57 59 TRP HE1 H 10.24 0.02 1 506 57 59 TRP CA C 57.8 0.2 1 507 57 59 TRP CB C 29.8 0.2 1 508 57 59 TRP N N 121.4 0.2 1 509 57 59 TRP NE1 N 130.1 0.2 1 510 62 64 PRO HA H 4.41 0.02 1 511 62 64 PRO HB2 H 2.27 0.02 2 512 62 64 PRO HB3 H 1.93 0.02 2 513 62 64 PRO HD2 H 3.77 0.02 2 514 62 64 PRO HD3 H 3.60 0.02 2 515 62 64 PRO C C 176.2 0.2 1 516 62 64 PRO CA C 63.3 0.2 1 517 62 64 PRO CB C 32.1 0.2 1 518 62 64 PRO CD C 50.7 0.2 1 519 62 64 PRO CG C 27.2 0.2 1 520 63 65 LYS H H 8.03 0.02 1 521 63 65 LYS HA H 4.13 0.02 1 522 63 65 LYS HB2 H 1.86 0.02 2 523 63 65 LYS HB3 H 1.68 0.02 2 524 63 65 LYS CA C 57.7 0.2 1 525 63 65 LYS CB C 33.6 0.2 1 526 63 65 LYS N N 127.1 0.2 1 stop_ save_