data_15825 save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of Putative Lipoprotein from Pseudomonas syringae Gene Locus PSPTO2350. Northeast Structural Genomics Target PsR76A. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hang Dehua . . 2 Aramini James A. . 3 Rossi Paolo . . 4 Wang Dongyan . . 5 Jiang Mei . . 6 Maglaqui Melissa . . 7 Xiao Rong . . 8 Liu Jinfeng . . 9 Baran Michael C. . 10 Acton Thomas B. . 11 Rost Burkhard . . 12 Montelione Gaetano T. . stop_ _BMRB_accession_number 15825 _BMRB_flat_file_name bmr15825.str _Entry_type new _Submission_date 2008-06-25 _Accession_date 2008-06-25 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; putative lipoprotein truncated lipo-box ; loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 390 '13C chemical shifts' 246 '15N chemical shifts' 59 stop_ save_ save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution NMR Structure of Putative Lipoprotein from Pseudomonas syringae Gene Locus PSPTO2350. Northeast Structural Genomics Target PsR76A ; _Citation_status 'in preparation' _Citation_type journal _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rossi Paolo . . 2 Aramini James A. . 3 Hang Dehua . . 4 Xiao Rong . . 5 Acton Thomas B. . 6 Montelione Gaetano . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Page_first . _Page_last . _Year . loop_ _Keyword 'putative lipoprotein' stop_ save_ save_assembly _Saveframe_category molecular_system _Mol_system_name PROTEIN loop_ _Mol_system_component_name _Mol_label entity $PsR76A stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no save_ save_PsR76A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PsR76A _Molecular_mass 6340.105 _Mol_thiol_state 'not present' loop_ _Biological_function 'putative lipoprotein' stop_ _Residue_count 55 _Mol_residue_sequence ; MASPTVITLNDGREIQAVDT PKYDEESGFYEFKQLDGKQT RINKDQVRTVKDLLE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 SER 4 PRO 5 THR 6 VAL 7 ILE 8 THR 9 LEU 10 ASN 11 ASP 12 GLY 13 ARG 14 GLU 15 ILE 16 GLN 17 ALA 18 VAL 19 ASP 20 THR 21 PRO 22 LYS 23 TYR 24 ASP 25 GLU 26 GLU 27 SER 28 GLY 29 PHE 30 TYR 31 GLU 32 PHE 33 LYS 34 GLN 35 LEU 36 ASP 37 GLY 38 LYS 39 GLN 40 THR 41 ARG 42 ILE 43 ASN 44 LYS 45 ASP 46 GLN 47 VAL 48 ARG 49 THR 50 VAL 51 LYS 52 ASP 53 LEU 54 LEU 55 GLU stop_ 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 SWS Q883K7_PSESM PSPTO2350 . . . . . stop_ save_ save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $PsR76A 'Pseudomonas syringae' 317 Bacteria . Pseudomonas syringae PSPTO_2350 stop_ save_ save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $PsR76A 'recombinant technology' . Escherichia coli 'BL21(DE3)+ Magic' 'pET 21-23C' stop_ save_ save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'PST ID: PsR76A.007' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PsR76A 1.07 mM '[U-100% 13C; U-100% 15N]' DSS 50 uM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' MES 20 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'PST ID: PsR76A.010' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PsR76A 1.07 mM '[5% 13C; U-100% 15N]' DSS 50 uM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' MES 20 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.4.0 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' stop_ save_ save_NMRPipe _Saveframe_category software _Name NMRPipe loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ save_ save_TALOS _Saveframe_category software _Name TALOS loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ save_ save_RPF(AutoStructure) _Saveframe_category software _Name RPF(AutoStructure) _Version 2.2.1 loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task validation stop_ save_ save_Molmol _Saveframe_category software _Name Molmol loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task visualization stop_ save_ save_PSVS _Saveframe_category software _Name PSVS loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task validation stop_ save_ save_PDBSTAT _Saveframe_category software _Name PDBSTAT _Version 5.0 loop_ _Vendor _Address _Electronic_address 'Tejero R.; Montelione GT' . . stop_ loop_ _Task validation stop_ save_ save_Molprobity _Saveframe_category software _Name Molprobity loop_ _Vendor _Address _Electronic_address Richardson . . stop_ loop_ _Task validation stop_ save_ save_Procheck _Saveframe_category software _Name Procheck loop_ _Vendor _Address _Electronic_address 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Tho' . . stop_ loop_ _Task validation stop_ save_ save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 save_ save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_CT_ARO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC CT ARO' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_1H-13C-15N_SIM_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C-15N SIM NOESY' _Sample_label $sample_1 save_ save_N15-T1_9 _Saveframe_category NMR_applied_experiment _Experiment_name N15-T1 _Sample_label $sample_1 save_ save_N15-T2(CPMG)_10 _Saveframe_category NMR_applied_experiment _Experiment_name N15-T2(CPMG) _Sample_label $sample_1 save_ save_3J_NHHA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3J NHHA' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_1 save_ save_3D_CC(CO)NH-TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CC(CO)NH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H,_15N_HETNOE_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H, 15N HETNOE' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_STEREO_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC STEREO' _Sample_label $sample_2 save_ save_sample_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 6.5 . pH pressure 1 . atm 'ionic strength' 0.1 . M stop_ save_ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference 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 H 1 'methyl protons' ppm 0.00 internal direct ? 'internal 50 uM DSS' ? 1.000000000 DSS C 13 'methyl protons' ppm 0.00 n/a indirect ? . ? 0.251449530 DSS N 15 'methyl protons' ppm 0.00 n/a indirect ? . ? 0.101329118 stop_ save_ save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts loop_ _Software_label $SPARKY 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 entity 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 2 2 ALA HA H 4.111 0.03 1 2 2 2 ALA HB H 1.558 0.03 1 3 2 2 ALA C C 173.776 0.3 1 4 2 2 ALA CA C 52.108 0.3 1 5 2 2 ALA CB C 19.522 0.3 1 6 3 3 SER H H 8.883 0.03 1 7 3 3 SER HA H 4.977 0.03 1 8 3 3 SER HB2 H 3.938 0.03 2 9 3 3 SER HB3 H 3.802 0.03 2 10 3 3 SER C C 170.843 0.3 1 11 3 3 SER CA C 55.075 0.3 1 12 3 3 SER CB C 63.708 0.3 1 13 3 3 SER N N 117.319 0.3 1 14 4 4 PRO HA H 4.300 0.03 1 15 4 4 PRO HB2 H 2.355 0.03 2 16 4 4 PRO HB3 H 1.923 0.03 2 17 4 4 PRO HD2 H 3.825 0.03 2 18 4 4 PRO HD3 H 3.683 0.03 2 19 4 4 PRO HG2 H 2.079 0.03 2 20 4 4 PRO HG3 H 2.024 0.03 2 21 4 4 PRO C C 176.787 0.3 1 22 4 4 PRO CA C 63.678 0.3 1 23 4 4 PRO CB C 32.119 0.3 1 24 4 4 PRO CD C 50.940 0.3 1 25 4 4 PRO CG C 27.606 0.3 1 26 5 5 THR H H 8.235 0.03 1 27 5 5 THR HA H 4.781 0.03 1 28 5 5 THR HB H 3.545 0.03 1 29 5 5 THR HG2 H 0.909 0.03 1 30 5 5 THR C C 171.502 0.3 1 31 5 5 THR CA C 62.285 0.3 1 32 5 5 THR CB C 73.666 0.3 1 33 5 5 THR CG2 C 21.828 0.3 1 34 5 5 THR N N 118.985 0.3 1 35 6 6 VAL H H 9.186 0.03 1 36 6 6 VAL HA H 4.541 0.03 1 37 6 6 VAL HB H 1.719 0.03 1 38 6 6 VAL HG1 H 0.727 0.03 1 39 6 6 VAL HG2 H 0.640 0.03 1 40 6 6 VAL C C 174.996 0.3 1 41 6 6 VAL CA C 61.194 0.3 1 42 6 6 VAL CB C 33.925 0.3 1 43 6 6 VAL CG1 C 21.616 0.3 1 44 6 6 VAL CG2 C 20.680 0.3 1 45 6 6 VAL N N 124.483 0.3 1 46 7 7 ILE H H 9.302 0.03 1 47 7 7 ILE HA H 4.384 0.03 1 48 7 7 ILE HB H 1.519 0.03 1 49 7 7 ILE HD1 H -0.228 0.03 1 50 7 7 ILE HG12 H 0.980 0.03 2 51 7 7 ILE HG13 H 0.434 0.03 2 52 7 7 ILE HG2 H 0.515 0.03 1 53 7 7 ILE C C 174.639 0.3 1 54 7 7 ILE CA C 60.614 0.3 1 55 7 7 ILE CB C 39.512 0.3 1 56 7 7 ILE CD1 C 13.933 0.3 1 57 7 7 ILE CG1 C 28.622 0.3 1 58 7 7 ILE CG2 C 18.850 0.3 1 59 7 7 ILE N N 132.744 0.3 1 60 8 8 THR H H 8.986 0.03 1 61 8 8 THR HA H 4.998 0.03 1 62 8 8 THR HB H 3.982 0.03 1 63 8 8 THR HG2 H 1.249 0.03 1 64 8 8 THR C C 174.741 0.3 1 65 8 8 THR CA C 61.881 0.3 1 66 8 8 THR CB C 69.006 0.3 1 67 8 8 THR CG2 C 20.831 0.3 1 68 8 8 THR N N 124.033 0.3 1 69 9 9 LEU H H 9.386 0.03 1 70 9 9 LEU HA H 4.928 0.03 1 71 9 9 LEU HB2 H 2.239 0.03 2 72 9 9 LEU HB3 H 1.883 0.03 2 73 9 9 LEU HD1 H 0.950 0.03 1 74 9 9 LEU HD2 H 0.730 0.03 1 75 9 9 LEU HG H 1.659 0.03 1 76 9 9 LEU C C 179.269 0.3 1 77 9 9 LEU CA C 54.369 0.3 1 78 9 9 LEU CB C 41.835 0.3 1 79 9 9 LEU CD1 C 25.058 0.3 1 80 9 9 LEU CD2 C 23.537 0.3 1 81 9 9 LEU CG C 27.672 0.3 1 82 9 9 LEU N N 127.176 0.3 1 83 10 10 ASN H H 8.496 0.03 1 84 10 10 ASN HA H 4.387 0.03 1 85 10 10 ASN HB2 H 2.778 0.03 2 86 10 10 ASN HB3 H 2.778 0.03 2 87 10 10 ASN C C 176.053 0.3 1 88 10 10 ASN CA C 56.005 0.3 1 89 10 10 ASN CB C 37.777 0.3 1 90 10 10 ASN N N 119.252 0.3 1 91 11 11 ASP H H 7.755 0.03 1 92 11 11 ASP HA H 4.532 0.03 1 93 11 11 ASP HB2 H 3.114 0.03 2 94 11 11 ASP HB3 H 2.584 0.03 2 95 11 11 ASP C C 177.308 0.3 1 96 11 11 ASP CA C 53.443 0.3 1 97 11 11 ASP CB C 40.107 0.3 1 98 11 11 ASP N N 116.530 0.3 1 99 12 12 GLY H H 8.141 0.03 1 100 12 12 GLY HA2 H 4.380 0.03 2 101 12 12 GLY HA3 H 3.475 0.03 2 102 12 12 GLY C C 174.776 0.3 1 103 12 12 GLY CA C 44.832 0.3 1 104 12 12 GLY N N 108.655 0.3 1 105 13 13 ARG H H 8.091 0.03 1 106 13 13 ARG HA H 4.153 0.03 1 107 13 13 ARG HB2 H 2.033 0.03 2 108 13 13 ARG HB3 H 1.699 0.03 2 109 13 13 ARG HD2 H 3.284 0.03 2 110 13 13 ARG HD3 H 3.200 0.03 2 111 13 13 ARG HE H 8.117 0.03 1 112 13 13 ARG HG2 H 1.698 0.03 2 113 13 13 ARG HG3 H 1.628 0.03 2 114 13 13 ARG C C 174.920 0.3 1 115 13 13 ARG CA C 57.830 0.3 1 116 13 13 ARG CB C 31.559 0.3 1 117 13 13 ARG CD C 43.919 0.3 1 118 13 13 ARG CG C 28.061 0.3 1 119 13 13 ARG N N 121.874 0.3 1 120 13 13 ARG NE N 85.893 0.3 1 121 14 14 GLU H H 8.326 0.03 1 122 14 14 GLU HA H 5.127 0.03 1 123 14 14 GLU HB2 H 1.860 0.03 2 124 14 14 GLU HB3 H 1.627 0.03 2 125 14 14 GLU HG2 H 2.289 0.03 2 126 14 14 GLU HG3 H 2.123 0.03 2 127 14 14 GLU C C 176.421 0.3 1 128 14 14 GLU CA C 54.727 0.3 1 129 14 14 GLU CB C 32.258 0.3 1 130 14 14 GLU CG C 36.452 0.3 1 131 14 14 GLU N N 120.103 0.3 1 132 15 15 ILE H H 9.354 0.03 1 133 15 15 ILE HA H 4.319 0.03 1 134 15 15 ILE HB H 1.611 0.03 1 135 15 15 ILE HD1 H 0.877 0.03 1 136 15 15 ILE HG12 H 1.411 0.03 2 137 15 15 ILE HG13 H 1.127 0.03 2 138 15 15 ILE HG2 H 0.970 0.03 1 139 15 15 ILE C C 174.628 0.3 1 140 15 15 ILE CA C 60.110 0.3 1 141 15 15 ILE CB C 41.251 0.3 1 142 15 15 ILE CD1 C 13.773 0.3 1 143 15 15 ILE CG1 C 27.315 0.3 1 144 15 15 ILE CG2 C 18.070 0.3 1 145 15 15 ILE N N 124.932 0.3 1 146 16 16 GLN H H 8.729 0.03 1 147 16 16 GLN HA H 4.737 0.03 1 148 16 16 GLN HB2 H 2.007 0.03 2 149 16 16 GLN HB3 H 2.007 0.03 2 150 16 16 GLN HE21 H 7.428 0.03 1 151 16 16 GLN HE22 H 6.637 0.03 1 152 16 16 GLN HG2 H 2.342 0.03 2 153 16 16 GLN HG3 H 2.169 0.03 2 154 16 16 GLN C C 174.166 0.3 1 155 16 16 GLN CA C 55.571 0.3 1 156 16 16 GLN CB C 29.610 0.3 1 157 16 16 GLN CG C 34.263 0.3 1 158 16 16 GLN N N 125.751 0.3 1 159 16 16 GLN NE2 N 110.980 0.3 1 160 17 17 ALA H H 9.064 0.03 1 161 17 17 ALA HA H 5.251 0.03 1 162 17 17 ALA HB H 1.220 0.03 1 163 17 17 ALA C C 178.445 0.3 1 164 17 17 ALA CA C 49.625 0.3 1 165 17 17 ALA CB C 22.445 0.3 1 166 17 17 ALA N N 126.101 0.3 1 167 18 18 VAL H H 8.502 0.03 1 168 18 18 VAL HA H 3.849 0.03 1 169 18 18 VAL HB H 2.115 0.03 1 170 18 18 VAL HG1 H 0.945 0.03 1 171 18 18 VAL HG2 H 0.942 0.03 1 172 18 18 VAL C C 173.813 0.3 1 173 18 18 VAL CA C 63.651 0.3 1 174 18 18 VAL CB C 32.334 0.3 1 175 18 18 VAL CG1 C 21.778 0.3 1 176 18 18 VAL CG2 C 20.715 0.3 1 177 18 18 VAL N N 117.021 0.3 1 178 19 19 ASP H H 7.582 0.03 1 179 19 19 ASP HA H 4.915 0.03 1 180 19 19 ASP HB2 H 2.603 0.03 2 181 19 19 ASP HB3 H 2.602 0.03 2 182 19 19 ASP C C 175.063 0.3 1 183 19 19 ASP CA C 51.322 0.3 1 184 19 19 ASP CB C 44.315 0.3 1 185 19 19 ASP N N 115.232 0.3 1 186 20 20 THR H H 8.179 0.03 1 187 20 20 THR HA H 4.136 0.03 1 188 20 20 THR HB H 3.838 0.03 1 189 20 20 THR HG2 H 1.349 0.03 1 190 20 20 THR C C 173.362 0.3 1 191 20 20 THR CA C 61.581 0.3 1 192 20 20 THR CB C 70.435 0.3 1 193 20 20 THR CG2 C 21.528 0.3 1 194 20 20 THR N N 117.799 0.3 1 195 21 21 PRO HA H 4.673 0.03 1 196 21 21 PRO HB2 H 2.156 0.03 2 197 21 21 PRO HB3 H 2.039 0.03 2 198 21 21 PRO HD2 H 3.861 0.03 2 199 21 21 PRO HD3 H 3.614 0.03 2 200 21 21 PRO HG2 H 1.701 0.03 2 201 21 21 PRO HG3 H 1.374 0.03 2 202 21 21 PRO C C 175.646 0.3 1 203 21 21 PRO CA C 63.083 0.3 1 204 21 21 PRO CB C 33.147 0.3 1 205 21 21 PRO CD C 51.233 0.3 1 206 21 21 PRO CG C 27.484 0.3 1 207 22 22 LYS H H 8.884 0.03 1 208 22 22 LYS HA H 4.635 0.03 1 209 22 22 LYS HB2 H 1.947 0.03 2 210 22 22 LYS HB3 H 1.947 0.03 2 211 22 22 LYS HD2 H 1.736 0.03 2 212 22 22 LYS HD3 H 1.739 0.03 2 213 22 22 LYS HE2 H 3.017 0.03 2 214 22 22 LYS HE3 H 3.010 0.03 2 215 22 22 LYS HG2 H 1.581 0.03 2 216 22 22 LYS HG3 H 1.422 0.03 2 217 22 22 LYS C C 175.708 0.3 1 218 22 22 LYS CA C 55.350 0.3 1 219 22 22 LYS CB C 34.013 0.3 1 220 22 22 LYS CD C 29.065 0.3 1 221 22 22 LYS CE C 42.229 0.3 1 222 22 22 LYS CG C 25.052 0.3 1 223 22 22 LYS N N 123.676 0.3 1 224 23 23 TYR H H 9.050 0.03 1 225 23 23 TYR HA H 4.838 0.03 1 226 23 23 TYR HB2 H 2.766 0.03 2 227 23 23 TYR HB3 H 2.768 0.03 2 228 23 23 TYR HD1 H 6.194 0.03 3 229 23 23 TYR HD2 H 6.194 0.03 3 230 23 23 TYR HE1 H 6.333 0.03 3 231 23 23 TYR HE2 H 6.333 0.03 3 232 23 23 TYR C C 173.727 0.3 1 233 23 23 TYR CA C 56.847 0.3 1 234 23 23 TYR CB C 39.859 0.3 1 235 23 23 TYR CD1 C 132.504 0.3 3 236 23 23 TYR CD2 C 132.504 0.3 3 237 23 23 TYR CE1 C 117.718 0.3 3 238 23 23 TYR CE2 C 117.718 0.3 3 239 23 23 TYR N N 126.691 0.3 1 240 24 24 ASP H H 7.902 0.03 1 241 24 24 ASP HA H 4.575 0.03 1 242 24 24 ASP HB2 H 2.686 0.03 2 243 24 24 ASP HB3 H 2.345 0.03 2 244 24 24 ASP C C 174.406 0.3 1 245 24 24 ASP CA C 52.207 0.3 1 246 24 24 ASP CB C 41.893 0.3 1 247 24 24 ASP N N 129.213 0.3 1 248 25 25 GLU H H 8.482 0.03 1 249 25 25 GLU HA H 3.583 0.03 1 250 25 25 GLU HB2 H 1.979 0.03 2 251 25 25 GLU HB3 H 1.980 0.03 2 252 25 25 GLU HG2 H 2.295 0.03 2 253 25 25 GLU HG3 H 2.294 0.03 2 254 25 25 GLU C C 177.944 0.3 1 255 25 25 GLU CA C 58.374 0.3 1 256 25 25 GLU CB C 29.627 0.3 1 257 25 25 GLU CG C 35.866 0.3 1 258 25 25 GLU N N 125.379 0.3 1 259 26 26 GLU H H 8.151 0.03 1 260 26 26 GLU HA H 4.027 0.03 1 261 26 26 GLU HB2 H 2.057 0.03 2 262 26 26 GLU HB3 H 2.055 0.03 2 263 26 26 GLU HG2 H 2.276 0.03 2 264 26 26 GLU HG3 H 2.204 0.03 2 265 26 26 GLU C C 177.719 0.3 1 266 26 26 GLU CA C 58.921 0.3 1 267 26 26 GLU CB C 29.514 0.3 1 268 26 26 GLU CG C 36.383 0.3 1 269 26 26 GLU N N 117.871 0.3 1 270 27 27 SER H H 7.649 0.03 1 271 27 27 SER HA H 4.489 0.03 1 272 27 27 SER HB2 H 3.922 0.03 2 273 27 27 SER HB3 H 3.834 0.03 2 274 27 27 SER C C 175.829 0.3 1 275 27 27 SER CA C 58.799 0.3 1 276 27 27 SER CB C 64.652 0.3 1 277 27 27 SER N N 111.517 0.3 1 278 28 28 GLY H H 8.267 0.03 1 279 28 28 GLY HA2 H 4.068 0.03 2 280 28 28 GLY HA3 H 3.836 0.03 2 281 28 28 GLY C C 173.436 0.3 1 282 28 28 GLY CA C 46.072 0.3 1 283 28 28 GLY N N 111.550 0.3 1 284 29 29 PHE H H 7.348 0.03 1 285 29 29 PHE HA H 5.032 0.03 1 286 29 29 PHE HB2 H 2.915 0.03 2 287 29 29 PHE HB3 H 2.760 0.03 2 288 29 29 PHE HD1 H 7.006 0.03 3 289 29 29 PHE HD2 H 7.006 0.03 3 290 29 29 PHE HE1 H 7.387 0.03 3 291 29 29 PHE HE2 H 7.387 0.03 3 292 29 29 PHE HZ H 7.406 0.03 1 293 29 29 PHE C C 175.722 0.3 1 294 29 29 PHE CA C 57.530 0.3 1 295 29 29 PHE CB C 41.490 0.3 1 296 29 29 PHE CD1 C 131.658 0.3 3 297 29 29 PHE CD2 C 131.658 0.3 3 298 29 29 PHE CE1 C 131.658 0.3 3 299 29 29 PHE CE2 C 131.658 0.3 3 300 29 29 PHE CZ C 130.159 0.3 1 301 29 29 PHE N N 116.258 0.3 1 302 30 30 TYR H H 9.291 0.03 1 303 30 30 TYR HA H 5.521 0.03 1 304 30 30 TYR HB2 H 3.085 0.03 2 305 30 30 TYR HB3 H 2.882 0.03 2 306 30 30 TYR HD1 H 6.963 0.03 3 307 30 30 TYR HD2 H 6.963 0.03 3 308 30 30 TYR HE1 H 6.617 0.03 3 309 30 30 TYR HE2 H 6.617 0.03 3 310 30 30 TYR C C 175.986 0.3 1 311 30 30 TYR CA C 57.938 0.3 1 312 30 30 TYR CB C 41.180 0.3 1 313 30 30 TYR CD1 C 132.326 0.3 3 314 30 30 TYR CD2 C 132.326 0.3 3 315 30 30 TYR CE1 C 118.021 0.3 3 316 30 30 TYR CE2 C 118.021 0.3 3 317 30 30 TYR N N 118.874 0.3 1 318 31 31 GLU H H 9.262 0.03 1 319 31 31 GLU HA H 5.433 0.03 1 320 31 31 GLU HB2 H 2.035 0.03 2 321 31 31 GLU HB3 H 2.029 0.03 2 322 31 31 GLU HG2 H 2.207 0.03 2 323 31 31 GLU HG3 H 2.094 0.03 2 324 31 31 GLU C C 175.710 0.3 1 325 31 31 GLU CA C 55.198 0.3 1 326 31 31 GLU CB C 33.296 0.3 1 327 31 31 GLU CG C 36.846 0.3 1 328 31 31 GLU N N 121.240 0.3 1 329 32 32 PHE H H 8.490 0.03 1 330 32 32 PHE HA H 5.114 0.03 1 331 32 32 PHE HB2 H 3.132 0.03 2 332 32 32 PHE HB3 H 3.056 0.03 2 333 32 32 PHE HD1 H 6.789 0.03 3 334 32 32 PHE HD2 H 6.789 0.03 3 335 32 32 PHE HE1 H 6.996 0.03 3 336 32 32 PHE HE2 H 6.996 0.03 3 337 32 32 PHE HZ H 7.030 0.03 1 338 32 32 PHE C C 171.353 0.3 1 339 32 32 PHE CA C 55.938 0.3 1 340 32 32 PHE CB C 40.003 0.3 1 341 32 32 PHE CD1 C 132.332 0.3 3 342 32 32 PHE CD2 C 132.332 0.3 3 343 32 32 PHE CE1 C 130.384 0.3 3 344 32 32 PHE CE2 C 130.384 0.3 3 345 32 32 PHE CZ C 129.365 0.3 1 346 32 32 PHE N N 120.828 0.3 1 347 33 33 LYS H H 9.212 0.03 1 348 33 33 LYS HA H 4.929 0.03 1 349 33 33 LYS HB2 H 1.734 0.03 2 350 33 33 LYS HB3 H 1.692 0.03 2 351 33 33 LYS HD2 H 1.660 0.03 2 352 33 33 LYS HD3 H 1.660 0.03 2 353 33 33 LYS HE2 H 2.993 0.03 2 354 33 33 LYS HE3 H 2.988 0.03 2 355 33 33 LYS HG2 H 1.423 0.03 2 356 33 33 LYS HG3 H 1.287 0.03 2 357 33 33 LYS C C 176.283 0.3 1 358 33 33 LYS CA C 55.075 0.3 1 359 33 33 LYS CB C 34.656 0.3 1 360 33 33 LYS CD C 29.685 0.3 1 361 33 33 LYS CE C 42.129 0.3 1 362 33 33 LYS CG C 24.917 0.3 1 363 33 33 LYS N N 120.896 0.3 1 364 34 34 GLN H H 8.363 0.03 1 365 34 34 GLN HA H 4.937 0.03 1 366 34 34 GLN HB2 H 2.597 0.03 2 367 34 34 GLN HB3 H 2.370 0.03 2 368 34 34 GLN HE21 H 8.031 0.03 1 369 34 34 GLN HE22 H 6.989 0.03 1 370 34 34 GLN HG2 H 2.608 0.03 2 371 34 34 GLN HG3 H 2.483 0.03 2 372 34 34 GLN C C 177.661 0.3 1 373 34 34 GLN CA C 55.865 0.3 1 374 34 34 GLN CB C 31.163 0.3 1 375 34 34 GLN CG C 36.083 0.3 1 376 34 34 GLN N N 122.546 0.3 1 377 34 34 GLN NE2 N 113.434 0.3 1 378 35 35 LEU H H 8.633 0.03 1 379 35 35 LEU HA H 3.927 0.03 1 380 35 35 LEU HB2 H 1.636 0.03 2 381 35 35 LEU HB3 H 1.641 0.03 2 382 35 35 LEU HD1 H 0.892 0.03 1 383 35 35 LEU HD2 H 0.831 0.03 1 384 35 35 LEU HG H 1.658 0.03 1 385 35 35 LEU C C 177.698 0.3 1 386 35 35 LEU CA C 58.170 0.3 1 387 35 35 LEU CB C 41.611 0.3 1 388 35 35 LEU CD1 C 24.714 0.3 1 389 35 35 LEU CD2 C 23.349 0.3 1 390 35 35 LEU CG C 27.393 0.3 1 391 35 35 LEU N N 121.448 0.3 1 392 36 36 ASP H H 7.933 0.03 1 393 36 36 ASP HA H 4.453 0.03 1 394 36 36 ASP HB2 H 3.030 0.03 2 395 36 36 ASP HB3 H 2.618 0.03 2 396 36 36 ASP C C 177.078 0.3 1 397 36 36 ASP CA C 53.656 0.3 1 398 36 36 ASP CB C 39.787 0.3 1 399 36 36 ASP N N 115.628 0.3 1 400 37 37 GLY H H 8.206 0.03 1 401 37 37 GLY HA2 H 4.304 0.03 2 402 37 37 GLY HA3 H 3.642 0.03 2 403 37 37 GLY C C 174.294 0.3 1 404 37 37 GLY CA C 45.024 0.3 1 405 37 37 GLY N N 108.414 0.3 1 406 38 38 LYS H H 7.814 0.03 1 407 38 38 LYS HA H 4.201 0.03 1 408 38 38 LYS HB2 H 1.780 0.03 2 409 38 38 LYS HB3 H 1.683 0.03 2 410 38 38 LYS HD2 H 1.627 0.03 2 411 38 38 LYS HD3 H 1.627 0.03 2 412 38 38 LYS HE2 H 2.974 0.03 2 413 38 38 LYS HE3 H 2.974 0.03 2 414 38 38 LYS HG2 H 1.371 0.03 2 415 38 38 LYS HG3 H 1.268 0.03 2 416 38 38 LYS C C 176.748 0.3 1 417 38 38 LYS CA C 57.080 0.3 1 418 38 38 LYS CB C 33.029 0.3 1 419 38 38 LYS CD C 29.156 0.3 1 420 38 38 LYS CE C 42.089 0.3 1 421 38 38 LYS CG C 25.044 0.3 1 422 38 38 LYS N N 121.023 0.3 1 423 39 39 GLN H H 8.744 0.03 1 424 39 39 GLN HA H 4.591 0.03 1 425 39 39 GLN HB2 H 2.001 0.03 2 426 39 39 GLN HB3 H 1.945 0.03 2 427 39 39 GLN HE21 H 7.523 0.03 1 428 39 39 GLN HE22 H 6.743 0.03 1 429 39 39 GLN HG2 H 2.251 0.03 2 430 39 39 GLN HG3 H 2.252 0.03 2 431 39 39 GLN C C 175.617 0.3 1 432 39 39 GLN CA C 55.952 0.3 1 433 39 39 GLN CB C 29.146 0.3 1 434 39 39 GLN CD C 179.703 0.3 1 435 39 39 GLN CG C 33.642 0.3 1 436 39 39 GLN N N 126.544 0.3 1 437 39 39 GLN NE2 N 111.188 0.3 1 438 40 40 THR H H 8.890 0.03 1 439 40 40 THR HA H 4.381 0.03 1 440 40 40 THR HB H 2.928 0.03 1 441 40 40 THR HG2 H 0.780 0.03 1 442 40 40 THR C C 170.957 0.3 1 443 40 40 THR CA C 61.370 0.3 1 444 40 40 THR CB C 70.837 0.3 1 445 40 40 THR CG2 C 21.369 0.3 1 446 40 40 THR N N 123.710 0.3 1 447 41 41 ARG H H 8.172 0.03 1 448 41 41 ARG HA H 5.674 0.03 1 449 41 41 ARG HB2 H 1.642 0.03 2 450 41 41 ARG HB3 H 1.573 0.03 2 451 41 41 ARG HD2 H 2.775 0.03 2 452 41 41 ARG HD3 H 2.617 0.03 2 453 41 41 ARG HE H 7.000 0.03 1 454 41 41 ARG HG2 H 1.421 0.03 2 455 41 41 ARG HG3 H 1.421 0.03 2 456 41 41 ARG C C 175.662 0.3 1 457 41 41 ARG CA C 54.324 0.3 1 458 41 41 ARG CB C 33.458 0.3 1 459 41 41 ARG CD C 43.503 0.3 1 460 41 41 ARG CG C 27.229 0.3 1 461 41 41 ARG N N 122.900 0.3 1 462 41 41 ARG NE N 83.823 0.3 1 463 42 42 ILE H H 9.139 0.03 1 464 42 42 ILE HA H 4.732 0.03 1 465 42 42 ILE HB H 1.745 0.03 1 466 42 42 ILE HD1 H 0.949 0.03 1 467 42 42 ILE HG12 H 1.627 0.03 2 468 42 42 ILE HG13 H 1.342 0.03 2 469 42 42 ILE HG2 H 1.009 0.03 1 470 42 42 ILE C C 173.797 0.3 1 471 42 42 ILE CA C 59.489 0.3 1 472 42 42 ILE CB C 42.786 0.3 1 473 42 42 ILE CD1 C 13.976 0.3 1 474 42 42 ILE CG1 C 28.150 0.3 1 475 42 42 ILE CG2 C 17.527 0.3 1 476 42 42 ILE N N 121.974 0.3 1 477 43 43 ASN H H 9.114 0.03 1 478 43 43 ASN HA H 3.933 0.03 1 479 43 43 ASN HB2 H 2.680 0.03 2 480 43 43 ASN HB3 H 2.304 0.03 2 481 43 43 ASN HD21 H 6.880 0.03 1 482 43 43 ASN HD22 H 6.220 0.03 1 483 43 43 ASN C C 176.105 0.3 1 484 43 43 ASN CA C 54.763 0.3 1 485 43 43 ASN CB C 39.516 0.3 1 486 43 43 ASN N N 128.781 0.3 1 487 43 43 ASN ND2 N 112.155 0.3 1 488 44 44 LYS H H 8.742 0.03 1 489 44 44 LYS HA H 4.144 0.03 1 490 44 44 LYS HB2 H 1.920 0.03 2 491 44 44 LYS HB3 H 1.919 0.03 2 492 44 44 LYS HD2 H 1.657 0.03 2 493 44 44 LYS HD3 H 1.538 0.03 2 494 44 44 LYS HE2 H 2.945 0.03 2 495 44 44 LYS HE3 H 2.945 0.03 2 496 44 44 LYS HG2 H 1.621 0.03 2 497 44 44 LYS HG3 H 1.381 0.03 2 498 44 44 LYS C C 177.396 0.3 1 499 44 44 LYS CA C 59.759 0.3 1 500 44 44 LYS CB C 32.120 0.3 1 501 44 44 LYS CD C 29.456 0.3 1 502 44 44 LYS CE C 42.280 0.3 1 503 44 44 LYS CG C 24.085 0.3 1 504 44 44 LYS N N 125.110 0.3 1 505 45 45 ASP H H 8.951 0.03 1 506 45 45 ASP HA H 4.439 0.03 1 507 45 45 ASP HB2 H 2.685 0.03 2 508 45 45 ASP HB3 H 2.671 0.03 2 509 45 45 ASP C C 177.091 0.3 1 510 45 45 ASP CA C 55.927 0.3 1 511 45 45 ASP CB C 39.729 0.3 1 512 45 45 ASP N N 120.134 0.3 1 513 46 46 GLN H H 7.965 0.03 1 514 46 46 GLN HA H 4.489 0.03 1 515 46 46 GLN HB2 H 2.466 0.03 2 516 46 46 GLN HB3 H 2.091 0.03 2 517 46 46 GLN HE21 H 7.673 0.03 1 518 46 46 GLN HE22 H 6.886 0.03 1 519 46 46 GLN HG2 H 2.520 0.03 2 520 46 46 GLN HG3 H 2.456 0.03 2 521 46 46 GLN C C 175.868 0.3 1 522 46 46 GLN CA C 55.725 0.3 1 523 46 46 GLN CB C 30.764 0.3 1 524 46 46 GLN CG C 34.520 0.3 1 525 46 46 GLN N N 115.991 0.3 1 526 46 46 GLN NE2 N 113.663 0.3 1 527 47 47 VAL H H 7.604 0.03 1 528 47 47 VAL HA H 3.677 0.03 1 529 47 47 VAL HB H 2.092 0.03 1 530 47 47 VAL HG1 H 0.730 0.03 1 531 47 47 VAL HG2 H 0.475 0.03 1 532 47 47 VAL C C 174.117 0.3 1 533 47 47 VAL CA C 63.921 0.3 1 534 47 47 VAL CB C 33.690 0.3 1 535 47 47 VAL CG1 C 22.209 0.3 1 536 47 47 VAL CG2 C 21.762 0.3 1 537 47 47 VAL N N 121.177 0.3 1 538 48 48 ARG H H 9.330 0.03 1 539 48 48 ARG HA H 4.394 0.03 1 540 48 48 ARG HB2 H 1.646 0.03 2 541 48 48 ARG HB3 H 1.482 0.03 2 542 48 48 ARG HD2 H 3.250 0.03 2 543 48 48 ARG HD3 H 3.103 0.03 2 544 48 48 ARG HE H 7.284 0.03 1 545 48 48 ARG HG2 H 1.679 0.03 2 546 48 48 ARG HG3 H 1.579 0.03 2 547 48 48 ARG C C 176.782 0.3 1 548 48 48 ARG CA C 57.758 0.3 1 549 48 48 ARG CB C 32.217 0.3 1 550 48 48 ARG CD C 43.820 0.3 1 551 48 48 ARG CG C 26.786 0.3 1 552 48 48 ARG N N 128.971 0.3 1 553 48 48 ARG NE N 84.120 0.3 1 554 49 49 THR H H 7.713 0.03 1 555 49 49 THR HA H 4.569 0.03 1 556 49 49 THR HB H 4.012 0.03 1 557 49 49 THR HG2 H 1.093 0.03 1 558 49 49 THR C C 171.665 0.3 1 559 49 49 THR CA C 60.464 0.3 1 560 49 49 THR CB C 72.596 0.3 1 561 49 49 THR CG2 C 21.864 0.3 1 562 49 49 THR N N 108.581 0.3 1 563 50 50 VAL H H 8.198 0.03 1 564 50 50 VAL HA H 4.306 0.03 1 565 50 50 VAL HB H 1.800 0.03 1 566 50 50 VAL HG1 H 0.575 0.03 1 567 50 50 VAL HG2 H 0.442 0.03 1 568 50 50 VAL C C 174.957 0.3 1 569 50 50 VAL CA C 62.302 0.3 1 570 50 50 VAL CB C 33.732 0.3 1 571 50 50 VAL CG1 C 21.703 0.3 1 572 50 50 VAL CG2 C 20.633 0.3 1 573 50 50 VAL N N 122.664 0.3 1 574 51 51 LYS H H 8.519 0.03 1 575 51 51 LYS HA H 4.738 0.03 1 576 51 51 LYS HB2 H 1.764 0.03 2 577 51 51 LYS HB3 H 1.601 0.03 2 578 51 51 LYS HD2 H 1.608 0.03 2 579 51 51 LYS HD3 H 1.608 0.03 2 580 51 51 LYS HE2 H 2.876 0.03 2 581 51 51 LYS HE3 H 2.876 0.03 2 582 51 51 LYS HG2 H 1.322 0.03 2 583 51 51 LYS HG3 H 1.321 0.03 2 584 51 51 LYS C C 174.641 0.3 1 585 51 51 LYS CA C 54.703 0.3 1 586 51 51 LYS CB C 36.567 0.3 1 587 51 51 LYS CD C 29.225 0.3 1 588 51 51 LYS CE C 42.054 0.3 1 589 51 51 LYS CG C 24.712 0.3 1 590 51 51 LYS N N 125.245 0.3 1 591 52 52 ASP H H 8.616 0.03 1 592 52 52 ASP HA H 4.531 0.03 1 593 52 52 ASP HB2 H 2.693 0.03 2 594 52 52 ASP HB3 H 2.565 0.03 2 595 52 52 ASP C C 176.280 0.3 1 596 52 52 ASP CA C 54.865 0.3 1 597 52 52 ASP CB C 41.593 0.3 1 598 52 52 ASP N N 123.279 0.3 1 599 53 53 LEU H H 8.159 0.03 1 600 53 53 LEU HA H 4.120 0.03 1 601 53 53 LEU HB2 H 1.568 0.03 2 602 53 53 LEU HB3 H 1.263 0.03 2 603 53 53 LEU HD1 H 0.786 0.03 1 604 53 53 LEU HD2 H 0.787 0.03 1 605 53 53 LEU HG H 1.442 0.03 1 606 53 53 LEU C C 177.033 0.3 1 607 53 53 LEU CA C 56.583 0.3 1 608 53 53 LEU CB C 42.573 0.3 1 609 53 53 LEU CD1 C 24.551 0.3 1 610 53 53 LEU CD2 C 24.417 0.3 1 611 53 53 LEU CG C 27.195 0.3 1 612 53 53 LEU N N 124.013 0.3 1 613 54 54 LEU H H 8.377 0.03 1 614 54 54 LEU HA H 4.281 0.03 1 615 54 54 LEU HB2 H 1.635 0.03 2 616 54 54 LEU HB3 H 1.482 0.03 2 617 54 54 LEU HD1 H 0.907 0.03 1 618 54 54 LEU HD2 H 0.828 0.03 1 619 54 54 LEU HG H 1.557 0.03 1 620 54 54 LEU C C 177.431 0.3 1 621 54 54 LEU CA C 55.340 0.3 1 622 54 54 LEU CB C 41.963 0.3 1 623 54 54 LEU CD1 C 24.957 0.3 1 624 54 54 LEU CD2 C 23.350 0.3 1 625 54 54 LEU CG C 27.115 0.3 1 626 54 54 LEU N N 121.832 0.3 1 627 55 55 GLU H H 8.097 0.03 1 628 55 55 GLU HA H 4.130 0.03 1 629 55 55 GLU HB2 H 1.925 0.03 2 630 55 55 GLU HB3 H 1.925 0.03 2 631 55 55 GLU HG2 H 2.207 0.03 2 632 55 55 GLU HG3 H 2.128 0.03 2 633 55 55 GLU C C 176.540 0.3 1 634 55 55 GLU CA C 56.905 0.3 1 635 55 55 GLU CB C 30.265 0.3 1 636 55 55 GLU CG C 36.309 0.3 1 637 55 55 GLU N N 120.539 0.3 1 stop_ save_