data_18108 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 13C, 15N solid-state MAS NMR chemical shift assignment for YadA membrane anchor domain. ; _BMRB_accession_number 18108 _BMRB_flat_file_name bmr18108.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 'Chemical shift assignment of a membrane protein using a single, uniformly 13C, 15N labelled microcrystalline sample.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shahid Shakeel Ahmad . 2 Markovic Stefan . . 3 Bardiaux Benjamin . . 4 Habeck Michael . . 5 Linke Dirk . . 6 'van Rossum' Barth-Jan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 402 "15N chemical shifts" 89 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-11-15 update BMRB 'update entry citation' 2012-11-09 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_786 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Assignment and secondary structure of the YadA membrane protein by solid-state MAS NMR.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23150774 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shahid Shakeel A. . 2 Markovic Stefan . . 3 Linke Dirk . . 4 'van Rossum' Barth-Jan . . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_name_full 'Scientific reports' _Journal_volume 2 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 803 _Page_last 803 _Year 2012 _Details . loop_ _Keyword Adhesins 'beta barrel' 'Solid-state MAS NMR' 'Trimeric Autotransporters' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name YadA_membrane_anchor_domain _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label YadA_membrane_anchor_domain_1 $YadA_membrane_anchor_domain YadA_membrane_anchor_domain_2 $YadA_membrane_anchor_domain YadA_membrane_anchor_domain_3 $YadA_membrane_anchor_domain stop_ _System_molecular_weight 33600 _System_physical_state microcrystalline _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 YadA_membrane_anchor_domain_1 1 YadA_membrane_anchor_domain_2 1 YadA_membrane_anchor_domain_3 stop_ loop_ _Biological_function ; Three subunits form a symmetrical beta barrel and transport extracellular domain of the protein out of the cell. Strand 4 of subunit 1 is in contact with strand 1 of the neighbouring subunit. ; ; YadA belongs to the family of trimeric autotransporter adhesins (TAA). The anchor domain forms a beta barrel in the outer membranes and exports the extracellular domain outside the cell. ; stop_ _Database_query_date . _Details 'It is a symmetrical homo-trimer. Each monomer contributes four beta strands and one alpha helix to form a trimeric beta barrel.' save_ ######################## # Monomeric polymers # ######################## save_YadA_membrane_anchor_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common YadA_membrane_anchor_domain _Molecular_mass 11200 _Mol_thiol_state 'not present' loop_ _Biological_function 'Forms beta barell in the outer membranes and transports passenger domain out of the cell.' stop_ _Details 'YadA-M is a homotrimer. Each monomer is ca. 11.2 kDa. Apparent molecular weight of the trimer is 45 kDa.' ############################## # Polymer residue sequence # ############################## _Residue_count 105 _Mol_residue_sequence ; GDQASWSHPQFEKGAHKFRQ LDNRLDKLDTRVDKGLASSA ALNSLFQPYGVGKVNFTAGV GGYRSSQALAIGSGYRVNES VALKAGVAYAGSSDVMYNAS FNIEW ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 ASP 3 3 GLN 4 4 ALA 5 5 SER 6 6 TRP 7 7 SER 8 8 HIS 9 9 PRO 10 10 GLN 11 11 PHE 12 12 GLU 13 13 LYS 14 14 GLY 15 15 ALA 16 16 HIS 17 17 LYS 18 18 PHE 19 19 ARG 20 20 GLN 21 21 LEU 22 22 ASP 23 23 ASN 24 24 ARG 25 25 LEU 26 26 ASP 27 27 LYS 28 28 LEU 29 29 ASP 30 30 THR 31 31 ARG 32 32 VAL 33 33 ASP 34 34 LYS 35 35 GLY 36 36 LEU 37 37 ALA 38 38 SER 39 39 SER 40 40 ALA 41 41 ALA 42 42 LEU 43 43 ASN 44 44 SER 45 45 LEU 46 46 PHE 47 47 GLN 48 48 PRO 49 49 TYR 50 50 GLY 51 51 VAL 52 52 GLY 53 53 LYS 54 54 VAL 55 55 ASN 56 56 PHE 57 57 THR 58 58 ALA 59 59 GLY 60 60 VAL 61 61 GLY 62 62 GLY 63 63 TYR 64 64 ARG 65 65 SER 66 66 SER 67 67 GLN 68 68 ALA 69 69 LEU 70 70 ALA 71 71 ILE 72 72 GLY 73 73 SER 74 74 GLY 75 75 TYR 76 76 ARG 77 77 VAL 78 78 ASN 79 79 GLU 80 80 SER 81 81 VAL 82 82 ALA 83 83 LEU 84 84 LYS 85 85 ALA 86 86 GLY 87 87 VAL 88 88 ALA 89 89 TYR 90 90 ALA 91 91 GLY 92 92 SER 93 93 SER 94 94 ASP 95 95 VAL 96 96 MET 97 97 TYR 98 98 ASN 99 99 ALA 100 100 SER 101 101 PHE 102 102 ASN 103 103 ILE 104 104 GLU 105 105 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-15 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 2LME "Solid-State Nmr Structure Of The Membrane Anchor Domain Of The Trimeric Autotransporter Yada" 100.00 105 100.00 100.00 3.94e-69 EMBL CAA32085 "unnamed protein product [Yersinia enterocolitica]" 85.71 422 100.00 100.00 2.59e-55 EMBL CAA32086 "YadA [Yersinia enterocolitica]" 85.71 455 98.89 100.00 2.05e-54 EMBL CAL10087 "putative YadA invasin [Yersinia enterocolitica subsp. enterocolitica 8081]" 85.71 422 100.00 100.00 2.51e-55 EMBL CBW54734 "YadA, Yersinia Adhesin A, PMID 18397894 [Yersinia enterocolitica (type O:8)]" 85.71 422 98.89 98.89 2.28e-54 EMBL CBY78119 "hypothetical protein Y11_p0221 [Yersinia enterocolitica subsp. palearctica Y11]" 85.71 470 98.89 100.00 1.76e-54 GB AAK69254 "adhesin YadA [Yersinia enterocolitica]" 85.71 422 100.00 100.00 2.51e-55 GB AAN37524 "adhesin YadA [Yersinia enterocolitica]" 85.71 422 98.89 98.89 2.19e-54 GB ADZ44497 "adhesin YadA [Yersinia enterocolitica subsp. palearctica 105.5R(r)]" 85.71 455 98.89 100.00 1.81e-54 GB AJI81101 "adhesin yadA [Yersinia enterocolitica]" 85.71 422 98.89 98.89 2.28e-54 GB AJJ21461 "adhesin yadA [Yersinia enterocolitica]" 85.71 422 100.00 100.00 2.51e-55 REF NP_783714 "adhesin YadA [Yersinia enterocolitica]" 85.71 422 98.89 98.89 2.19e-54 REF NP_863557 "adhesin YadA [Yersinia enterocolitica]" 85.71 422 100.00 100.00 2.51e-55 REF WP_005176545 "adhesin [Yersinia enterocolitica]" 85.71 422 98.89 98.89 2.28e-54 REF WP_011100755 "adhesin YadA [Yersinia enterocolitica]" 85.71 422 98.89 98.89 2.19e-54 REF WP_011117647 "adhesin YadA [Yersinia enterocolitica]" 85.71 422 100.00 100.00 2.51e-55 SP A1JUB7 "RecName: Full=Adhesin YadA; Flags: Precursor" 85.71 422 100.00 100.00 2.51e-55 SP P0C2W0 "RecName: Full=Adhesin YadA; Flags: Precursor" 85.71 422 98.89 98.89 2.19e-54 SP P31489 "RecName: Full=Adhesin YadA; Flags: Precursor" 85.71 455 98.89 100.00 2.05e-54 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 $YadA_membrane_anchor_domain 'E. coli' 562 Bacteria . Escherichia coli 'BL 21 omp8' 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 $YadA_membrane_anchor_domain 'recombinant technology' . Escherichia coli 'BL21 omp8' pUC-A-1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type microcrystalline _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $YadA_membrane_anchor_domain 11.5 M '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_13C-13C_DARR_25_ms_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C DARR 25 ms' _Sample_label $sample_1 save_ save_2D_13C-13C_DARR_50_ms_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C DARR 50 ms' _Sample_label $sample_1 save_ save_2D_13C-13C_DARR_100_ms_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C DARR 100 ms' _Sample_label $sample_1 save_ save_2D_13C-13C_DARR-CP-_15_ms_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C DARR-CP- 15 ms' _Sample_label $sample_1 save_ save_2D_13C-13C_DARR-CP-_40_ms_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C DARR-CP- 40 ms' _Sample_label $sample_1 save_ save_2D_13C-13C_DARR-CP-_70_ms_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C DARR-CP- 70 ms' _Sample_label $sample_1 save_ save_2D_13C-13C_PDSD_15_ms_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C PDSD 15 ms' _Sample_label $sample_1 save_ save_2D_13C-13C_PDSD_100_ms_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C PDSD 100 ms' _Sample_label $sample_1 save_ save_2D_1H-13C_INEPT_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C INEPT' _Sample_label $sample_1 save_ save_2D_13C-13C_DREAM_1.5_ms_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C DREAM 1.5 ms' _Sample_label $sample_1 save_ save_2D_13C-13C_DREAM_AB_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C DREAM AB' _Sample_label $sample_1 save_ save_2D_13C-13C_DREAM_BG_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C DREAM BG' _Sample_label $sample_1 save_ save_2D_13C-13C_Me-only_70_ms_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C Me-only 70 ms' _Sample_label $sample_1 save_ save_2D_13C-13C_REDOR_1_ms_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C REDOR 1 ms' _Sample_label $sample_1 save_ save_2D_15N-13C_NCA_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-13C NCA' _Sample_label $sample_1 save_ save_2D_15N-13C_NCO_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-13C NCO' _Sample_label $sample_1 save_ save_2D_NCACX_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCACX' _Sample_label $sample_1 save_ save_2D_NCOCX_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCOCX' _Sample_label $sample_1 save_ save_3D_NCACX_25_ms_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACX 25 ms' _Sample_label $sample_1 save_ save_3D_NCOCX_25_ms_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCOCX 25 ms' _Sample_label $sample_1 save_ save_3D_NCACX_100_ms_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACX 100 ms' _Sample_label $sample_1 save_ save_3D_NCACX_200_ms_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACX 200 ms' _Sample_label $sample_1 save_ save_3D_NCOCX_200_ms_23 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCOCX 200 ms' _Sample_label $sample_1 save_ save_3D_NCACX_500_ms_24 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACX 500 ms' _Sample_label $sample_1 save_ save_3D_NCACB_3_ms_25 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACB 3 ms' _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 pH 7 . pH pressure 1 . atm temperature 275 . 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 Adamantane C 13 'methylene carbons' ppm 38.48 external direct . . . 1.0 'calculated from 13C SR' N 15 'methylene carbons' ppm 38.48 external direct . . . . 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 13C-13C DARR 25 ms' '2D 13C-13C DARR 50 ms' '2D 13C-13C DARR 100 ms' '2D 13C-13C DARR-CP- 15 ms' '2D 13C-13C DARR-CP- 40 ms' '2D 13C-13C DARR-CP- 70 ms' '2D 13C-13C PDSD 15 ms' '2D 13C-13C PDSD 100 ms' '2D 1H-13C INEPT' '2D 13C-13C DREAM 1.5 ms' '2D 13C-13C DREAM AB' '2D 13C-13C DREAM BG' '2D 13C-13C Me-only 70 ms' '2D 13C-13C REDOR 1 ms' '2D 15N-13C NCA' '2D 15N-13C NCO' '2D NCACX' '2D NCOCX' '3D NCACX 25 ms' '3D NCOCX 25 ms' '3D NCACX 100 ms' '3D NCACX 200 ms' '3D NCOCX 200 ms' '3D NCACX 500 ms' '3D NCACB 3 ms' 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 YadA_membrane_anchor_domain_1 _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 12 12 GLU CA C 57.822 0.130 1 2 12 12 GLU CB C 31.715 0.073 1 3 13 13 LYS C C 174.127 0.087 1 4 13 13 LYS CA C 57.992 0.164 1 5 13 13 LYS CB C 35.934 0.129 1 6 13 13 LYS CG C 21.302 0.166 1 7 13 13 LYS N N 113.745 0.259 1 8 14 14 GLY C C 171.137 0.135 1 9 14 14 GLY CA C 43.330 0.187 1 10 14 14 GLY N N 108.902 0.266 1 11 15 15 ALA CA C 53.989 0.185 1 12 16 16 HIS CA C 60.963 0.169 1 13 16 16 HIS CB C 30.268 0.102 1 14 17 17 LYS C C 179.705 0.000 1 15 17 17 LYS CA C 60.302 0.164 1 16 17 17 LYS CB C 33.465 0.177 1 17 17 17 LYS CD C 30.005 0.170 1 18 17 17 LYS CE C 43.020 0.110 1 19 18 18 PHE C C 179.180 0.120 1 20 18 18 PHE CA C 58.116 0.142 1 21 18 18 PHE CB C 39.401 0.141 1 22 18 18 PHE CD1 C 129.225 0.934 3 23 18 18 PHE CD2 C 129.225 0.934 3 24 18 18 PHE N N 108.978 0.161 1 25 19 19 ARG C C 179.504 0.079 1 26 19 19 ARG CA C 59.318 0.083 1 27 19 19 ARG CB C 30.122 0.179 1 28 19 19 ARG CG C 27.460 0.097 1 29 19 19 ARG CD C 42.859 0.098 1 30 19 19 ARG N N 117.921 0.000 1 31 20 20 GLN C C 178.061 0.142 1 32 20 20 GLN CA C 59.085 0.146 1 33 20 20 GLN CB C 28.478 0.095 1 34 20 20 GLN CG C 33.950 0.128 1 35 20 20 GLN CD C 179.695 0.122 1 36 20 20 GLN N N 119.128 0.234 1 37 21 21 LEU C C 179.955 0.000 1 38 21 21 LEU CA C 58.003 0.090 1 39 21 21 LEU CB C 40.332 0.138 1 40 21 21 LEU CG C 27.606 0.110 1 41 21 21 LEU CD1 C 22.021 0.102 1 42 21 21 LEU CD2 C 22.021 0.102 1 43 21 21 LEU N N 120.081 0.249 1 44 22 22 ASP C C 178.785 0.043 1 45 22 22 ASP CA C 57.752 0.037 1 46 22 22 ASP CB C 40.044 0.125 1 47 23 23 ASN C C 177.627 0.083 1 48 23 23 ASN CA C 56.363 0.190 1 49 23 23 ASN CB C 38.968 0.197 1 50 23 23 ASN CG C 177.813 0.125 1 51 23 23 ASN N N 116.418 0.264 1 52 24 24 ARG C C 180.076 0.115 1 53 24 24 ARG CA C 60.340 0.124 1 54 24 24 ARG CB C 30.825 0.277 1 55 24 24 ARG CG C 28.028 0.114 1 56 24 24 ARG CD C 44.088 0.117 1 57 24 24 ARG CZ C 160.095 0.329 1 58 24 24 ARG N N 120.710 0.157 1 59 25 25 LEU C C 178.976 0.124 1 60 25 25 LEU CA C 58.685 0.162 1 61 25 25 LEU CB C 42.709 0.172 1 62 25 25 LEU CG C 27.562 0.166 1 63 25 25 LEU CD1 C 23.929 0.148 2 64 25 25 LEU CD2 C 24.349 0.083 2 65 25 25 LEU N N 122.295 0.096 1 66 26 26 ASP CA C 57.917 0.035 1 67 26 26 ASP CB C 40.117 0.145 1 68 26 26 ASP CG C 179.620 0.059 1 69 26 26 ASP N N 118.875 0.000 1 70 27 27 LYS C C 180.033 0.088 1 71 27 27 LYS CA C 59.320 0.121 1 72 27 27 LYS CB C 32.575 0.168 1 73 27 27 LYS CG C 26.005 0.157 1 74 27 27 LYS CD C 29.258 0.143 1 75 27 27 LYS CE C 41.717 0.058 1 76 27 27 LYS N N 118.147 0.265 1 77 28 28 LEU C C 177.673 0.135 1 78 28 28 LEU CA C 58.115 0.096 1 79 28 28 LEU CB C 41.928 0.186 1 80 28 28 LEU CG C 27.751 0.170 1 81 28 28 LEU CD1 C 26.298 0.238 2 82 28 28 LEU CD2 C 23.634 0.090 2 83 28 28 LEU N N 124.181 0.435 1 84 29 29 ASP C C 178.391 0.109 1 85 29 29 ASP CA C 58.059 0.133 1 86 29 29 ASP CB C 41.753 0.133 1 87 29 29 ASP CG C 179.841 0.075 1 88 29 29 ASP N N 119.924 0.128 1 89 30 30 THR C C 175.685 0.150 1 90 30 30 THR CA C 66.164 0.112 1 91 30 30 THR CB C 69.323 0.141 1 92 30 30 THR CG2 C 22.280 0.149 1 93 30 30 THR N N 111.572 0.378 1 94 31 31 ARG C C 180.356 0.216 1 95 31 31 ARG CA C 60.247 0.147 1 96 31 31 ARG CB C 31.494 0.189 1 97 31 31 ARG CG C 28.251 0.141 1 98 31 31 ARG CD C 45.028 0.137 1 99 31 31 ARG CZ C 160.644 0.129 1 100 31 31 ARG N N 122.904 0.165 1 101 32 32 VAL C C 176.964 0.146 1 102 32 32 VAL CA C 67.431 0.134 1 103 32 32 VAL CB C 31.908 0.140 1 104 32 32 VAL CG1 C 25.068 0.127 2 105 32 32 VAL CG2 C 21.900 0.144 2 106 32 32 VAL N N 120.963 0.208 1 107 33 33 ASP C C 179.126 0.114 1 108 33 33 ASP CA C 58.265 0.132 1 109 33 33 ASP CB C 39.578 0.228 1 110 33 33 ASP CG C 178.801 0.101 1 111 33 33 ASP N N 121.623 0.066 1 112 34 34 LYS C C 179.651 0.099 1 113 34 34 LYS CA C 60.706 0.177 1 114 34 34 LYS CB C 33.595 0.222 1 115 34 34 LYS CG C 22.124 0.074 1 116 34 34 LYS CD C 27.367 0.135 1 117 34 34 LYS CE C 42.600 0.105 1 118 34 34 LYS N N 117.470 0.193 1 119 35 35 GLY C C 175.566 0.147 1 120 35 35 GLY CA C 47.167 0.165 1 121 35 35 GLY N N 110.251 0.348 1 122 36 36 LEU C C 178.629 0.120 1 123 36 36 LEU CA C 57.362 0.126 1 124 36 36 LEU CB C 41.639 0.127 1 125 36 36 LEU CG C 27.024 0.171 1 126 36 36 LEU CD1 C 22.146 0.110 1 127 36 36 LEU CD2 C 22.146 0.110 1 128 36 36 LEU N N 123.569 0.169 1 129 37 37 ALA CA C 52.883 0.149 1 130 37 37 ALA N N 114.711 0.062 1 131 38 38 SER C C 172.870 0.069 1 132 38 38 SER CA C 58.563 0.186 1 133 38 38 SER CB C 66.233 0.114 1 134 38 38 SER N N 117.172 0.159 1 135 39 39 SER C C 178.700 0.076 1 136 39 39 SER CA C 57.961 0.080 1 137 39 39 SER CB C 63.454 0.087 1 138 39 39 SER N N 119.337 0.149 1 139 40 40 ALA C C 180.308 0.112 1 140 40 40 ALA CA C 54.333 0.136 1 141 40 40 ALA CB C 18.587 0.169 1 142 40 40 ALA N N 118.857 0.206 1 143 41 41 ALA C C 179.083 0.149 1 144 41 41 ALA CA C 55.869 0.132 1 145 41 41 ALA CB C 17.423 0.183 1 146 41 41 ALA N N 122.815 0.204 1 147 42 42 LEU C C 175.204 0.137 1 148 42 42 LEU CA C 62.908 0.196 1 149 42 42 LEU CB C 40.222 0.091 1 150 42 42 LEU CG C 26.891 0.164 1 151 42 42 LEU CD1 C 22.155 0.108 2 152 42 42 LEU CD2 C 21.241 0.191 2 153 42 42 LEU N N 114.992 0.234 1 154 43 43 ASN C C 176.028 0.094 1 155 43 43 ASN CA C 53.591 0.286 1 156 43 43 ASN CB C 37.975 0.188 1 157 43 43 ASN CG C 178.870 0.109 1 158 43 43 ASN N N 117.114 0.040 1 159 44 44 SER C C 175.324 0.148 1 160 44 44 SER CA C 60.067 0.181 1 161 44 44 SER CB C 63.282 0.145 1 162 44 44 SER N N 116.329 0.067 1 163 45 45 LEU C C 178.141 0.149 1 164 45 45 LEU CA C 55.372 0.105 1 165 45 45 LEU CB C 40.349 0.146 1 166 45 45 LEU CG C 25.473 0.165 1 167 45 45 LEU CD1 C 19.883 0.082 2 168 45 45 LEU CD2 C 26.816 0.105 2 169 45 45 LEU N N 120.506 0.216 1 170 46 46 PHE C C 177.816 0.054 1 171 46 46 PHE CA C 57.621 0.141 1 172 46 46 PHE CB C 40.155 0.106 1 173 46 46 PHE CD1 C 133.761 0.000 3 174 46 46 PHE CD2 C 133.761 0.000 3 175 46 46 PHE N N 123.530 0.102 1 176 47 47 GLN C C 171.909 0.089 1 177 47 47 GLN CA C 51.369 0.205 1 178 47 47 GLN CB C 28.787 0.210 1 179 47 47 GLN CG C 32.230 0.227 1 180 47 47 GLN CD C 179.223 0.092 1 181 47 47 GLN N N 119.169 0.109 1 182 48 48 PRO C C 177.731 0.128 1 183 48 48 PRO CA C 61.780 0.205 1 184 48 48 PRO CB C 31.899 0.155 1 185 48 48 PRO CG C 27.241 0.158 1 186 48 48 PRO CD C 49.023 0.134 1 187 48 48 PRO N N 132.351 0.167 1 188 49 49 TYR C C 180.039 0.107 1 189 49 49 TYR CA C 62.449 0.168 1 190 49 49 TYR CB C 40.378 0.162 1 191 49 49 TYR CD1 C 134.981 0.107 3 192 49 49 TYR CD2 C 134.981 0.107 3 193 49 49 TYR CE1 C 117.207 0.111 3 194 49 49 TYR CE2 C 117.207 0.111 3 195 49 49 TYR CZ C 158.617 0.115 1 196 49 49 TYR N N 123.959 0.188 1 197 50 50 GLY C C 173.914 0.087 1 198 50 50 GLY CA C 45.406 0.109 1 199 50 50 GLY N N 111.405 0.231 1 200 51 51 VAL C C 177.397 0.135 1 201 51 51 VAL CA C 64.432 0.180 1 202 51 51 VAL CB C 31.293 0.137 1 203 51 51 VAL CG1 C 21.450 0.135 1 204 51 51 VAL CG2 C 21.450 0.135 1 205 51 51 VAL N N 124.824 0.362 1 206 52 52 GLY C C 174.080 0.062 1 207 52 52 GLY CA C 46.616 0.135 1 208 52 52 GLY N N 116.382 0.227 1 209 53 53 LYS C C 175.614 0.109 1 210 53 53 LYS CA C 54.268 0.120 1 211 53 53 LYS CB C 34.349 0.193 1 212 53 53 LYS CG C 24.635 0.159 1 213 53 53 LYS CD C 29.043 0.132 1 214 53 53 LYS CE C 42.461 0.121 1 215 53 53 LYS N N 117.662 0.220 1 216 54 54 VAL C C 172.675 0.202 1 217 54 54 VAL CA C 59.811 0.149 1 218 54 54 VAL CB C 36.387 0.210 1 219 54 54 VAL CG1 C 21.434 0.104 1 220 54 54 VAL CG2 C 21.434 0.104 1 221 54 54 VAL N N 114.223 0.164 1 222 55 55 ASN C C 173.427 0.074 1 223 55 55 ASN CA C 53.233 0.264 1 224 55 55 ASN CB C 44.404 0.130 1 225 55 55 ASN N N 121.577 0.017 1 226 56 56 PHE C C 171.666 0.169 1 227 56 56 PHE CA C 58.601 0.188 1 228 56 56 PHE CB C 42.938 0.168 1 229 56 56 PHE CG C 139.867 0.187 1 230 56 56 PHE CD1 C 131.984 0.063 3 231 56 56 PHE CD2 C 131.984 0.063 3 232 56 56 PHE CE1 C 128.772 0.134 3 233 56 56 PHE CE2 C 128.772 0.134 3 234 56 56 PHE N N 121.247 0.000 1 235 57 57 THR C C 169.256 0.193 1 236 57 57 THR CA C 57.148 0.120 1 237 57 57 THR CB C 70.207 0.177 1 238 57 57 THR CG2 C 18.655 0.173 1 239 57 57 THR N N 121.687 0.274 1 240 58 58 ALA C C 174.704 0.089 1 241 58 58 ALA CA C 50.287 0.229 1 242 58 58 ALA CB C 23.298 0.128 1 243 58 58 ALA N N 125.497 0.281 1 244 59 59 GLY C C 170.994 0.104 1 245 59 59 GLY CA C 45.370 0.161 1 246 59 59 GLY N N 104.296 0.393 1 247 60 60 VAL C C 174.901 0.143 1 248 60 60 VAL CA C 56.905 0.147 1 249 60 60 VAL CB C 35.459 0.300 1 250 60 60 VAL CG1 C 17.902 0.190 2 251 60 60 VAL CG2 C 22.469 0.136 2 252 60 60 VAL N N 108.230 0.318 1 253 61 61 GLY C C 171.481 0.185 1 254 61 61 GLY CA C 44.014 0.143 1 255 61 61 GLY N N 105.380 0.269 1 256 62 62 GLY C C 170.638 0.122 1 257 62 62 GLY CA C 44.691 0.150 1 258 62 62 GLY N N 106.292 0.211 1 259 63 63 TYR C C 173.661 0.213 1 260 63 63 TYR CA C 58.342 0.125 1 261 63 63 TYR CB C 41.458 0.180 1 262 63 63 TYR CG C 129.433 0.151 1 263 63 63 TYR CD1 C 132.547 0.083 3 264 63 63 TYR CD2 C 132.547 0.083 3 265 63 63 TYR CE1 C 117.515 0.095 3 266 63 63 TYR CE2 C 117.515 0.095 3 267 63 63 TYR CZ C 158.266 0.108 1 268 63 63 TYR N N 118.601 0.143 1 269 64 64 ARG C C 177.129 0.100 1 270 64 64 ARG CA C 58.938 0.132 1 271 64 64 ARG CB C 27.802 0.152 1 272 64 64 ARG CG C 26.109 0.149 1 273 64 64 ARG CD C 44.038 0.176 1 274 64 64 ARG CZ C 159.645 0.079 1 275 64 64 ARG N N 124.484 0.388 1 276 65 65 SER C C 174.105 0.062 1 277 65 65 SER CA C 57.619 0.159 1 278 65 65 SER CB C 63.355 0.122 1 279 65 65 SER N N 119.535 0.271 1 280 66 66 SER C C 173.268 0.128 1 281 66 66 SER CA C 59.504 0.146 1 282 66 66 SER CB C 65.886 0.171 1 283 66 66 SER N N 118.418 0.205 1 284 67 67 GLN C C 174.820 0.043 1 285 67 67 GLN CA C 54.417 0.126 1 286 67 67 GLN CB C 33.786 0.143 1 287 67 67 GLN CG C 34.709 0.205 1 288 67 67 GLN CD C 180.144 0.113 1 289 67 67 GLN N N 121.511 0.335 1 290 68 68 ALA C C 173.233 0.120 1 291 68 68 ALA CA C 50.744 0.164 1 292 68 68 ALA CB C 24.718 0.216 1 293 68 68 ALA N N 123.269 0.231 1 294 69 69 LEU C C 174.256 0.104 1 295 69 69 LEU CA C 52.527 0.176 1 296 69 69 LEU CB C 49.144 0.172 1 297 69 69 LEU CG C 28.468 0.155 1 298 69 69 LEU CD1 C 24.056 0.119 1 299 69 69 LEU CD2 C 24.056 0.119 1 300 69 69 LEU N N 120.650 0.241 1 301 70 70 ALA C C 175.330 0.113 1 302 70 70 ALA CA C 50.777 0.149 1 303 70 70 ALA CB C 23.212 0.145 1 304 70 70 ALA N N 125.563 0.373 1 305 71 71 ILE C C 173.873 0.146 1 306 71 71 ILE CA C 59.471 0.182 1 307 71 71 ILE CB C 43.057 0.166 1 308 71 71 ILE CG1 C 26.654 0.124 1 309 71 71 ILE CG2 C 18.327 0.118 1 310 71 71 ILE CD1 C 14.228 0.168 1 311 71 71 ILE N N 113.985 0.275 1 312 72 72 GLY C C 170.786 0.098 1 313 72 72 GLY CA C 45.874 0.163 1 314 72 72 GLY N N 108.944 0.154 1 315 73 73 SER C C 173.071 0.102 1 316 73 73 SER CA C 57.333 0.175 1 317 73 73 SER CB C 66.056 0.126 1 318 73 73 SER N N 108.583 0.277 1 319 74 74 GLY C C 170.911 0.096 1 320 74 74 GLY CA C 45.477 0.167 1 321 74 74 GLY N N 111.310 0.165 1 322 75 75 TYR C C 175.060 0.141 1 323 75 75 TYR CA C 57.735 0.199 1 324 75 75 TYR CB C 43.437 0.175 1 325 75 75 TYR CD1 C 133.476 0.077 3 326 75 75 TYR CD2 C 133.476 0.077 3 327 75 75 TYR CE1 C 118.377 0.102 3 328 75 75 TYR CE2 C 118.377 0.102 3 329 75 75 TYR CZ C 158.358 0.121 1 330 75 75 TYR N N 118.720 0.036 1 331 76 76 ARG C C 174.444 0.094 1 332 76 76 ARG CA C 55.301 0.175 1 333 76 76 ARG CB C 30.358 0.187 1 334 76 76 ARG CG C 26.571 0.184 1 335 76 76 ARG CD C 43.669 0.135 1 336 76 76 ARG CZ C 159.404 0.147 1 337 76 76 ARG N N 127.609 0.320 1 338 77 77 VAL C C 176.097 0.139 1 339 77 77 VAL CA C 64.764 0.116 1 340 77 77 VAL CB C 33.158 0.179 1 341 77 77 VAL CG1 C 21.477 0.141 2 342 77 77 VAL CG2 C 22.265 0.160 2 343 77 77 VAL N N 125.122 0.200 1 344 78 78 ASN C C 174.485 0.134 1 345 78 78 ASN CA C 51.711 0.166 1 346 78 78 ASN CB C 38.227 0.171 1 347 78 78 ASN CG C 176.192 0.151 1 348 78 78 ASN N N 111.076 0.200 1 349 79 79 GLU C C 177.192 0.116 1 350 79 79 GLU CA C 59.132 0.197 1 351 79 79 GLU CB C 29.368 0.147 1 352 79 79 GLU CG C 36.630 0.110 1 353 79 79 GLU CD C 183.460 0.129 1 354 79 79 GLU N N 115.634 0.247 1 355 80 80 SER C C 174.617 0.085 1 356 80 80 SER CA C 60.917 0.167 1 357 80 80 SER CB C 65.128 0.234 1 358 80 80 SER N N 114.083 0.113 1 359 81 81 VAL C C 173.976 0.063 1 360 81 81 VAL CA C 62.088 0.214 1 361 81 81 VAL CB C 34.912 0.156 1 362 81 81 VAL CG1 C 21.737 0.148 1 363 81 81 VAL CG2 C 21.737 0.148 1 364 81 81 VAL N N 121.206 0.198 1 365 82 82 ALA C C 174.368 0.133 1 366 82 82 ALA CA C 50.628 0.155 1 367 82 82 ALA CB C 26.480 0.147 1 368 82 82 ALA N N 127.420 0.299 1 369 83 83 LEU C C 175.442 0.096 1 370 83 83 LEU CA C 55.140 0.176 1 371 83 83 LEU CB C 46.500 0.206 1 372 83 83 LEU CG C 28.030 0.160 1 373 83 83 LEU CD1 C 26.255 0.170 1 374 83 83 LEU CD2 C 26.255 0.170 1 375 83 83 LEU N N 117.909 0.209 1 376 84 84 LYS C C 172.504 0.169 1 377 84 84 LYS CA C 57.135 0.171 1 378 84 84 LYS CB C 36.115 0.167 1 379 84 84 LYS CG C 21.452 0.149 1 380 84 84 LYS CD C 29.506 0.157 1 381 84 84 LYS CE C 41.162 0.148 1 382 84 84 LYS N N 117.720 0.196 1 383 85 85 ALA C C 175.997 0.153 1 384 85 85 ALA CA C 52.688 0.171 1 385 85 85 ALA CB C 24.304 0.157 1 386 85 85 ALA N N 119.751 0.201 1 387 86 86 GLY C C 170.793 0.123 1 388 86 86 GLY CA C 45.926 0.159 1 389 86 86 GLY N N 107.536 0.234 1 390 87 87 VAL C C 171.983 0.264 1 391 87 87 VAL CA C 59.862 0.105 1 392 87 87 VAL CB C 35.931 0.119 1 393 87 87 VAL CG1 C 20.838 0.198 2 394 87 87 VAL CG2 C 21.723 0.147 2 395 87 87 VAL N N 115.447 0.268 1 396 88 88 ALA C C 175.659 0.116 1 397 88 88 ALA CA C 50.860 0.127 1 398 88 88 ALA CB C 26.893 0.126 1 399 88 88 ALA N N 124.725 0.172 1 400 89 89 TYR C C 173.471 0.095 1 401 89 89 TYR CA C 57.348 0.099 1 402 89 89 TYR CB C 44.527 0.098 1 403 89 89 TYR CD1 C 132.137 0.178 3 404 89 89 TYR CD2 C 132.137 0.178 3 405 89 89 TYR CE1 C 118.102 0.051 3 406 89 89 TYR CE2 C 118.102 0.051 3 407 89 89 TYR CZ C 159.662 0.087 1 408 89 89 TYR N N 118.785 0.283 1 409 90 90 ALA C C 176.913 0.141 1 410 90 90 ALA CA C 50.561 0.122 1 411 90 90 ALA CB C 21.590 0.171 1 412 90 90 ALA N N 129.508 0.122 1 413 91 91 GLY C C 173.356 0.153 1 414 91 91 GLY CA C 45.691 0.122 1 415 91 91 GLY N N 103.528 0.252 1 416 92 92 SER C C 173.691 0.117 1 417 92 92 SER CA C 55.766 0.126 1 418 92 92 SER CB C 66.524 0.221 1 419 92 92 SER N N 112.535 0.397 1 420 93 93 SER C C 174.043 0.093 1 421 93 93 SER CA C 59.696 0.116 1 422 93 93 SER CB C 63.321 0.146 1 423 93 93 SER N N 113.090 0.169 1 424 94 94 ASP C C 174.963 0.129 1 425 94 94 ASP CA C 54.052 0.143 1 426 94 94 ASP CB C 40.967 0.232 1 427 94 94 ASP CG C 179.842 0.197 1 428 94 94 ASP N N 121.046 0.169 1 429 95 95 VAL C C 174.638 0.129 1 430 95 95 VAL CA C 61.942 0.162 1 431 95 95 VAL CB C 34.084 0.167 1 432 95 95 VAL CG1 C 22.173 0.092 2 433 95 95 VAL CG2 C 20.615 0.223 2 434 95 95 VAL N N 122.139 0.120 1 435 96 96 MET C C 174.150 0.082 1 436 96 96 MET CA C 54.146 0.145 1 437 96 96 MET CB C 38.848 0.194 1 438 96 96 MET CG C 32.998 0.188 1 439 96 96 MET CE C 18.503 0.114 1 440 96 96 MET N N 122.837 0.092 1 441 97 97 TYR C C 172.965 0.062 1 442 97 97 TYR CA C 55.573 0.184 1 443 97 97 TYR CB C 42.353 0.200 1 444 97 97 TYR CD1 C 132.540 0.000 3 445 97 97 TYR CD2 C 132.540 0.000 3 446 97 97 TYR CE1 C 117.431 0.017 3 447 97 97 TYR CE2 C 117.431 0.017 3 448 97 97 TYR CZ C 158.709 0.132 1 449 97 97 TYR N N 119.939 0.216 1 450 98 98 ASN C C 173.494 0.075 1 451 98 98 ASN CA C 52.693 0.116 1 452 98 98 ASN CB C 42.006 0.118 1 453 98 98 ASN CG C 177.022 0.150 1 454 98 98 ASN N N 114.008 0.213 1 455 99 99 ALA C C 175.647 0.115 1 456 99 99 ALA CA C 52.828 0.154 1 457 99 99 ALA CB C 22.579 0.166 1 458 99 99 ALA N N 114.469 0.110 1 459 100 100 SER C C 173.768 0.110 1 460 100 100 SER CA C 57.083 0.222 1 461 100 100 SER CB C 67.499 0.278 1 462 100 100 SER N N 112.578 0.368 1 463 101 101 PHE C C 173.459 0.083 1 464 101 101 PHE CA C 55.463 0.160 1 465 101 101 PHE CB C 44.275 0.137 1 466 101 101 PHE CG C 139.113 0.149 1 467 101 101 PHE CD1 C 132.380 0.128 3 468 101 101 PHE CD2 C 132.380 0.128 3 469 101 101 PHE CE1 C 132.034 0.177 3 470 101 101 PHE CE2 C 132.034 0.177 3 471 101 101 PHE CZ C 129.081 0.126 1 472 101 101 PHE N N 110.929 0.182 1 473 102 102 ASN C C 173.943 0.095 1 474 102 102 ASN CA C 52.725 0.275 1 475 102 102 ASN CB C 41.898 0.107 1 476 102 102 ASN CG C 177.256 0.129 1 477 102 102 ASN N N 114.380 0.318 1 478 103 103 ILE C C 171.047 0.133 1 479 103 103 ILE CA C 60.031 0.132 1 480 103 103 ILE CB C 41.426 0.209 1 481 103 103 ILE CG1 C 28.659 0.165 1 482 103 103 ILE CG2 C 19.623 0.325 1 483 103 103 ILE CD1 C 16.129 0.304 1 484 103 103 ILE N N 124.790 0.150 1 485 104 104 GLU C C 175.023 0.118 1 486 104 104 GLU CA C 54.241 0.158 1 487 104 104 GLU CB C 34.662 0.186 1 488 104 104 GLU CG C 37.713 0.241 1 489 104 104 GLU CD C 183.589 0.128 1 490 104 104 GLU N N 122.523 0.184 1 491 105 105 TRP N N 123.937 0.000 1 stop_ save_