data_15101 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 15N, and 13C Resonance Assignment and Secondary Structure Prediction of HP0495 from Helicobacter pylori ; _BMRB_accession_number 15101 _BMRB_flat_file_name bmr15101.str _Entry_type original _Submission_date 2007-01-18 _Accession_date 2007-01-18 _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 Seo Min-Duk . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 159 "13C chemical shifts" 246 "15N chemical shifts" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-05-21 original author . stop_ _Original_release_date 2007-05-21 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of hypothetical protein, HP0495 (Y495_HELPY) from Helicobacter pylori' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17373705 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Seo Min-Duk . . 2 Park 'Sung Jean' . . 3 Kim Hyun-Jung . . 4 Lee Bong-Jin . . stop_ _Journal_abbreviation Proteins _Journal_volume 67 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1189 _Page_last 1192 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name monomer _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HP0495 $HP0495 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HP0495 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HP0495 _Molecular_mass . _Mol_thiol_state unknown _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 86 _Mol_residue_sequence ; MPSDSKKPTIIYPCLWDYRV IMTTKDTSTLKELLETYQRP FKLEFKNTSKNAKFYSFNVS MEVSNESERNEIFQKISQLD KVVQTL ; loop_ _Residue_seq_code _Residue_label 1 MET 2 PRO 3 SER 4 ASP 5 SER 6 LYS 7 LYS 8 PRO 9 THR 10 ILE 11 ILE 12 TYR 13 PRO 14 CYS 15 LEU 16 TRP 17 ASP 18 TYR 19 ARG 20 VAL 21 ILE 22 MET 23 THR 24 THR 25 LYS 26 ASP 27 THR 28 SER 29 THR 30 LEU 31 LYS 32 GLU 33 LEU 34 LEU 35 GLU 36 THR 37 TYR 38 GLN 39 ARG 40 PRO 41 PHE 42 LYS 43 LEU 44 GLU 45 PHE 46 LYS 47 ASN 48 THR 49 SER 50 LYS 51 ASN 52 ALA 53 LYS 54 PHE 55 TYR 56 SER 57 PHE 58 ASN 59 VAL 60 SER 61 MET 62 GLU 63 VAL 64 SER 65 ASN 66 GLU 67 SER 68 GLU 69 ARG 70 ASN 71 GLU 72 ILE 73 PHE 74 GLN 75 LYS 76 ILE 77 SER 78 GLN 79 LEU 80 ASP 81 LYS 82 VAL 83 VAL 84 GLN 85 THR 86 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 15190 HP0495 100.00 91 100.00 100.00 1.02e-54 PDB 2H9Z "Solution Structure Of Hypothetical Protein, Hp0495 From Helicobacter Pylori" 100.00 86 100.00 100.00 2.05e-54 PDB 2JOQ "Solution Structure Of Protein Hp0495 From H. Pylori; Northeast Structural Genomics Consortium Target Pt2; Ontario Centre For St" 100.00 91 100.00 100.00 1.02e-54 GB AAD07569 "predicted coding region HP0495 [Helicobacter pylori 26695]" 100.00 86 100.00 100.00 2.05e-54 GB ADU82921 "hypothetical protein HPLT_02450 [Helicobacter pylori Lithuania75]" 100.00 86 97.67 97.67 5.75e-53 GB AFV41714 "hypothetical protein C694_02545 [Helicobacter pylori 26695]" 100.00 86 100.00 100.00 2.05e-54 GB AFV43308 "hypothetical protein C695_02545 [Helicobacter pylori Rif1]" 100.00 86 100.00 100.00 2.05e-54 GB AFV44901 "hypothetical protein C730_02545 [Helicobacter pylori Rif2]" 100.00 86 100.00 100.00 2.05e-54 REF NP_207292 "hypothetical protein HP0495 [Helicobacter pylori 26695]" 100.00 86 100.00 100.00 2.05e-54 REF WP_001138777 "hypothetical protein [Helicobacter pylori]" 100.00 86 100.00 100.00 2.05e-54 REF WP_001138778 "hypothetical protein [Helicobacter pylori]" 100.00 86 97.67 97.67 5.75e-53 SP O25237 "RecName: Full=Uncharacterized protein HP_0495" 100.00 86 100.00 100.00 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 $HP0495 'E. coli' 562 Bacteria . Escherichia coli 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 $HP0495 'recombinant technology' . Escherichia coli . pET21a 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 $HP0495 1.2 mM '[U-99% 13C; U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 . M pH 6 . pH pressure 1 . atm temperature 308 . 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 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 external direct . . . 1 DSS N 15 'methyl protons' ppm 0 external 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_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name HP0495 _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 3 3 SER HA H 4.571 0.02 1 2 3 3 SER C C 174.088 0.2 1 3 3 3 SER CA C 58.65 0.2 1 4 3 3 SER CB C 64.031 0.2 1 5 4 4 ASP H H 8.44 0.02 1 6 4 4 ASP HA H 4.703 0.02 1 7 4 4 ASP CA C 54.365 0.2 1 8 4 4 ASP CB C 41.507 0.2 1 9 4 4 ASP N N 123.444 0.2 1 10 5 5 SER H H 8.228 0.02 1 11 5 5 SER C C 174.629 0.2 1 12 5 5 SER CA C 58.722 0.2 1 13 5 5 SER CB C 63.974 0.2 1 14 5 5 SER N N 117.21 0.2 1 15 6 6 LYS H H 8.268 0.02 1 16 6 6 LYS HA H 4.367 0.02 1 17 6 6 LYS C C 177.048 0.2 1 18 6 6 LYS CA C 56.325 0.2 1 19 6 6 LYS CB C 32.969 0.2 1 20 6 6 LYS N N 123.787 0.2 1 21 7 7 LYS H H 8.169 0.02 1 22 7 7 LYS HA H 4.669 0.02 1 23 7 7 LYS CA C 54.313 0.2 1 24 7 7 LYS CB C 32.809 0.2 1 25 7 7 LYS N N 124.601 0.2 1 26 8 8 PRO C C 176.866 0.2 1 27 8 8 PRO CA C 63.266 0.2 1 28 8 8 PRO CB C 32.379 0.2 1 29 9 9 THR H H 8.241 0.02 1 30 9 9 THR HA H 4.206 0.02 1 31 9 9 THR C C 174.095 0.2 1 32 9 9 THR CA C 62.431 0.2 1 33 9 9 THR CB C 70.06 0.2 1 34 9 9 THR N N 117.229 0.2 1 35 10 10 ILE H H 8.083 0.02 1 36 10 10 ILE HA H 4.053 0.02 1 37 10 10 ILE C C 174.762 0.2 1 38 10 10 ILE CA C 60.86 0.2 1 39 10 10 ILE CB C 39.014 0.2 1 40 10 10 ILE N N 126.892 0.2 1 41 11 11 ILE H H 7.874 0.02 1 42 11 11 ILE HA H 4.198 0.02 1 43 11 11 ILE C C 174.441 0.2 1 44 11 11 ILE CA C 60.086 0.2 1 45 11 11 ILE CB C 38.917 0.2 1 46 11 11 ILE N N 128.127 0.2 1 47 12 12 TYR H H 8.134 0.02 1 48 12 12 TYR HA H 4.411 0.02 1 49 12 12 TYR CA C 56.627 0.2 1 50 12 12 TYR CB C 40.185 0.2 1 51 12 12 TYR N N 124.331 0.2 1 52 13 13 PRO HA H 5.237 0.02 1 53 13 13 PRO C C 175.542 0.2 1 54 13 13 PRO CA C 62.737 0.2 1 55 13 13 PRO CB C 36.192 0.2 1 56 14 14 CYS H H 8.61 0.02 1 57 14 14 CYS HA H 5.053 0.02 1 58 14 14 CYS C C 172.537 0.2 1 59 14 14 CYS CA C 55.857 0.2 1 60 14 14 CYS CB C 31.178 0.2 1 61 14 14 CYS N N 115.644 0.2 1 62 15 15 LEU H H 8.416 0.02 1 63 15 15 LEU HA H 4.49 0.02 1 64 15 15 LEU C C 175.351 0.2 1 65 15 15 LEU CA C 55.551 0.2 1 66 15 15 LEU CB C 42.05 0.2 1 67 15 15 LEU N N 122.938 0.2 1 68 16 16 TRP H H 9.1 0.02 1 69 16 16 TRP HA H 4.424 0.02 1 70 16 16 TRP C C 173.077 0.2 1 71 16 16 TRP CA C 56.612 0.2 1 72 16 16 TRP CB C 33.814 0.2 1 73 16 16 TRP N N 130.776 0.2 1 74 17 17 ASP H H 6.341 0.02 1 75 17 17 ASP HA H 5.706 0.02 1 76 17 17 ASP C C 175.173 0.2 1 77 17 17 ASP CA C 52.681 0.2 1 78 17 17 ASP CB C 43.155 0.2 1 79 17 17 ASP N N 123.817 0.2 1 80 18 18 TYR H H 9.613 0.02 1 81 18 18 TYR HA H 4.931 0.02 1 82 18 18 TYR C C 174.924 0.2 1 83 18 18 TYR CA C 57.269 0.2 1 84 18 18 TYR CB C 40.674 0.2 1 85 18 18 TYR N N 122.693 0.2 1 86 19 19 ARG H H 9.268 0.02 1 87 19 19 ARG HA H 5.282 0.02 1 88 19 19 ARG C C 175.01 0.2 1 89 19 19 ARG CA C 55.107 0.2 1 90 19 19 ARG CB C 30.951 0.2 1 91 19 19 ARG N N 126.246 0.2 1 92 20 20 VAL H H 9.109 0.02 1 93 20 20 VAL HA H 4.747 0.02 1 94 20 20 VAL C C 174.528 0.2 1 95 20 20 VAL CA C 61.719 0.2 1 96 20 20 VAL CB C 35.424 0.2 1 97 20 20 VAL N N 126.003 0.2 1 98 21 21 ILE H H 8.883 0.02 1 99 21 21 ILE HA H 5.276 0.02 1 100 21 21 ILE C C 176.476 0.2 1 101 21 21 ILE CA C 60.436 0.2 1 102 21 21 ILE CB C 38.403 0.2 1 103 21 21 ILE N N 128.353 0.2 1 104 22 22 MET H H 9.889 0.02 1 105 22 22 MET HA H 6.129 0.02 1 106 22 22 MET C C 177.146 0.2 1 107 22 22 MET CA C 54.725 0.2 1 108 22 22 MET CB C 40.241 0.2 1 109 22 22 MET N N 125.697 0.2 1 110 23 23 THR H H 8.866 0.02 1 111 23 23 THR HA H 4.987 0.02 1 112 23 23 THR C C 173.715 0.2 1 113 23 23 THR CA C 61.799 0.2 1 114 23 23 THR CB C 68.557 0.2 1 115 23 23 THR N N 109.547 0.2 1 116 24 24 THR H H 7.358 0.02 1 117 24 24 THR HA H 4.783 0.02 1 118 24 24 THR C C 169.785 0.2 1 119 24 24 THR CA C 58.475 0.2 1 120 24 24 THR CB C 69.719 0.2 1 121 24 24 THR N N 115.617 0.2 1 122 25 25 LYS H H 7.628 0.02 1 123 25 25 LYS HA H 4.151 0.02 1 124 25 25 LYS C C 176.024 0.2 1 125 25 25 LYS CA C 55.596 0.2 1 126 25 25 LYS CB C 32.716 0.2 1 127 25 25 LYS N N 121.963 0.2 1 128 26 26 ASP H H 8.196 0.02 1 129 26 26 ASP HA H 4.566 0.02 1 130 26 26 ASP C C 176.687 0.2 1 131 26 26 ASP CA C 53.894 0.2 1 132 26 26 ASP CB C 40.766 0.2 1 133 26 26 ASP N N 121.175 0.2 1 134 27 27 THR H H 7.828 0.02 1 135 27 27 THR HA H 3.896 0.02 1 136 27 27 THR C C 175.822 0.2 1 137 27 27 THR CA C 61.258 0.2 1 138 27 27 THR CB C 69.112 0.2 1 139 27 27 THR N N 116.063 0.2 1 140 28 28 SER H H 8.563 0.02 1 141 28 28 SER HA H 4.015 0.02 1 142 28 28 SER C C 176.744 0.2 1 143 28 28 SER CA C 63.53 0.2 1 144 28 28 SER CB C 62.378 0.2 1 145 28 28 SER N N 120.608 0.2 1 146 29 29 THR H H 8.166 0.02 1 147 29 29 THR HA H 4.112 0.02 1 148 29 29 THR C C 176.662 0.2 1 149 29 29 THR CA C 65.52 0.2 1 150 29 29 THR CB C 68.448 0.2 1 151 29 29 THR N N 115.538 0.2 1 152 30 30 LEU H H 7.226 0.02 1 153 30 30 LEU HA H 4.085 0.02 1 154 30 30 LEU C C 177.375 0.2 1 155 30 30 LEU CA C 57.485 0.2 1 156 30 30 LEU CB C 42.18 0.2 1 157 30 30 LEU N N 125.835 0.2 1 158 31 31 LYS H H 8.662 0.02 1 159 31 31 LYS HA H 3.708 0.02 1 160 31 31 LYS C C 177.664 0.2 1 161 31 31 LYS CA C 60.98 0.2 1 162 31 31 LYS CB C 32.744 0.2 1 163 31 31 LYS N N 119.87 0.2 1 164 32 32 GLU H H 7.823 0.02 1 165 32 32 GLU HA H 4.026 0.02 1 166 32 32 GLU C C 179.052 0.2 1 167 32 32 GLU CA C 59.501 0.2 1 168 32 32 GLU CB C 29.796 0.2 1 169 32 32 GLU N N 117.465 0.2 1 170 33 33 LEU H H 7.184 0.02 1 171 33 33 LEU HA H 4.306 0.02 1 172 33 33 LEU C C 180.108 0.2 1 173 33 33 LEU CA C 57.934 0.2 1 174 33 33 LEU CB C 41.641 0.2 1 175 33 33 LEU N N 119.882 0.2 1 176 34 34 LEU H H 8.228 0.02 1 177 34 34 LEU HA H 3.886 0.02 1 178 34 34 LEU C C 180.693 0.2 1 179 34 34 LEU CA C 58.07 0.2 1 180 34 34 LEU CB C 39.647 0.2 1 181 34 34 LEU N N 122.001 0.2 1 182 35 35 GLU H H 8.625 0.02 1 183 35 35 GLU HA H 4.479 0.02 1 184 35 35 GLU C C 179.852 0.2 1 185 35 35 GLU CA C 59.327 0.2 1 186 35 35 GLU CB C 29.839 0.2 1 187 35 35 GLU N N 120.316 0.2 1 188 36 36 THR H H 7.663 0.02 1 189 36 36 THR HA H 4.219 0.02 1 190 36 36 THR C C 176.05 0.2 1 191 36 36 THR CA C 65.041 0.2 1 192 36 36 THR CB C 69.869 0.2 1 193 36 36 THR N N 111.685 0.2 1 194 37 37 TYR H H 7.487 0.02 1 195 37 37 TYR HA H 4.234 0.02 1 196 37 37 TYR C C 175.38 0.2 1 197 37 37 TYR CA C 61.335 0.2 1 198 37 37 TYR CB C 37.361 0.2 1 199 37 37 TYR N N 119.447 0.2 1 200 38 38 GLN H H 7.913 0.02 1 201 38 38 GLN HA H 4.106 0.02 1 202 38 38 GLN C C 174.081 0.2 1 203 38 38 GLN CA C 56.892 0.2 1 204 38 38 GLN CB C 27.187 0.2 1 205 38 38 GLN N N 117.01 0.2 1 206 39 39 ARG H H 8.48 0.02 1 207 39 39 ARG HA H 5.185 0.02 1 208 39 39 ARG CA C 53.874 0.2 1 209 39 39 ARG CB C 30.676 0.2 1 210 39 39 ARG N N 116.303 0.2 1 211 40 40 PRO HA H 4.545 0.02 1 212 40 40 PRO C C 175.689 0.2 1 213 40 40 PRO CA C 63.402 0.2 1 214 40 40 PRO CB C 32.519 0.2 1 215 41 41 PHE H H 7.721 0.02 1 216 41 41 PHE HA H 5.428 0.02 1 217 41 41 PHE C C 173.723 0.2 1 218 41 41 PHE CA C 56.05 0.2 1 219 41 41 PHE CB C 42.164 0.2 1 220 41 41 PHE N N 115.892 0.2 1 221 42 42 LYS H H 8.917 0.02 1 222 42 42 LYS HA H 4.762 0.02 1 223 42 42 LYS C C 174.737 0.2 1 224 42 42 LYS CA C 55.046 0.2 1 225 42 42 LYS CB C 35.573 0.2 1 226 42 42 LYS N N 121.888 0.2 1 227 43 43 LEU H H 8.873 0.02 1 228 43 43 LEU HA H 5.45 0.02 1 229 43 43 LEU C C 175.497 0.2 1 230 43 43 LEU CA C 54.513 0.2 1 231 43 43 LEU CB C 44.556 0.2 1 232 43 43 LEU N N 129.284 0.2 1 233 44 44 GLU H H 9.237 0.02 1 234 44 44 GLU HA H 5.054 0.02 1 235 44 44 GLU C C 175.285 0.2 1 236 44 44 GLU CA C 54.892 0.2 1 237 44 44 GLU CB C 34.378 0.2 1 238 44 44 GLU N N 126.202 0.2 1 239 45 45 PHE H H 9.14 0.02 1 240 45 45 PHE HA H 4.478 0.02 1 241 45 45 PHE C C 174.819 0.2 1 242 45 45 PHE CA C 57.982 0.2 1 243 45 45 PHE CB C 39.491 0.2 1 244 45 45 PHE N N 127.609 0.2 1 245 46 46 LYS H H 8.247 0.02 1 246 46 46 LYS HA H 4.326 0.02 1 247 46 46 LYS C C 174.886 0.2 1 248 46 46 LYS CA C 54.889 0.2 1 249 46 46 LYS CB C 32.496 0.2 1 250 46 46 LYS N N 128.322 0.2 1 251 47 47 ASN H H 7.111 0.02 1 252 47 47 ASN HA H 4.503 0.02 1 253 47 47 ASN C C 174.225 0.2 1 254 47 47 ASN CA C 53.633 0.2 1 255 47 47 ASN CB C 40.276 0.2 1 256 47 47 ASN N N 116.699 0.2 1 257 48 48 THR H H 8.205 0.02 1 258 48 48 THR HA H 4.79 0.02 1 259 48 48 THR C C 174.669 0.2 1 260 48 48 THR CA C 61.112 0.2 1 261 48 48 THR CB C 70.653 0.2 1 262 48 48 THR N N 114.987 0.2 1 263 49 49 SER H H 8.31 0.02 1 264 49 49 SER HA H 4.543 0.02 1 265 49 49 SER C C 175.511 0.2 1 266 49 49 SER CA C 58.361 0.2 1 267 49 49 SER CB C 64.581 0.2 1 268 49 49 SER N N 119.153 0.2 1 269 50 50 LYS H H 8.71 0.02 1 270 50 50 LYS CA C 58.356 0.2 1 271 50 50 LYS CB C 32.09 0.2 1 272 50 50 LYS N N 123.855 0.2 1 273 51 51 ASN H H 8.247 0.02 1 274 51 51 ASN C C 174.557 0.2 1 275 51 51 ASN CA C 53.095 0.2 1 276 51 51 ASN CB C 38.232 0.2 1 277 51 51 ASN N N 117 0.2 1 278 52 52 ALA H H 7.921 0.02 1 279 52 52 ALA HA H 3.944 0.02 1 280 52 52 ALA C C 176.298 0.2 1 281 52 52 ALA CA C 53.035 0.2 1 282 52 52 ALA CB C 18.353 0.2 1 283 52 52 ALA N N 121.372 0.2 1 284 53 53 LYS H H 7.479 0.02 1 285 53 53 LYS HA H 4.091 0.02 1 286 53 53 LYS C C 175.384 0.2 1 287 53 53 LYS CA C 56.803 0.2 1 288 53 53 LYS CB C 33.341 0.2 1 289 53 53 LYS N N 117.329 0.2 1 290 54 54 PHE H H 7.242 0.02 1 291 54 54 PHE HA H 5.176 0.02 1 292 54 54 PHE C C 174.359 0.2 1 293 54 54 PHE CA C 54.833 0.2 1 294 54 54 PHE CB C 41.657 0.2 1 295 54 54 PHE N N 114.665 0.2 1 296 55 55 TYR H H 9.157 0.02 1 297 55 55 TYR HA H 4.87 0.02 1 298 55 55 TYR C C 174.22 0.2 1 299 55 55 TYR CA C 57.701 0.2 1 300 55 55 TYR CB C 41.655 0.2 1 301 55 55 TYR N N 121.866 0.2 1 302 56 56 SER H H 8.786 0.02 1 303 56 56 SER HA H 5.539 0.02 1 304 56 56 SER C C 172.928 0.2 1 305 56 56 SER CA C 57.621 0.2 1 306 56 56 SER CB C 65.074 0.2 1 307 56 56 SER N N 119.31 0.2 1 308 57 57 PHE H H 9.411 0.02 1 309 57 57 PHE HA H 5.347 0.02 1 310 57 57 PHE C C 175.029 0.2 1 311 57 57 PHE CA C 56.675 0.2 1 312 57 57 PHE CB C 43.461 0.2 1 313 57 57 PHE N N 122.703 0.2 1 314 58 58 ASN H H 9.455 0.02 1 315 58 58 ASN HA H 5.73 0.02 1 316 58 58 ASN C C 174.65 0.2 1 317 58 58 ASN CA C 52.812 0.2 1 318 58 58 ASN CB C 42.732 0.2 1 319 58 58 ASN N N 121.985 0.2 1 320 59 59 VAL H H 9.454 0.02 1 321 59 59 VAL HA H 5.292 0.02 1 322 59 59 VAL C C 174.847 0.2 1 323 59 59 VAL CA C 60.827 0.2 1 324 59 59 VAL CB C 35.2 0.2 1 325 59 59 VAL N N 127.724 0.2 1 326 60 60 SER H H 8.795 0.02 1 327 60 60 SER HA H 6.112 0.02 1 328 60 60 SER C C 174.711 0.2 1 329 60 60 SER CA C 56.577 0.2 1 330 60 60 SER CB C 65.218 0.2 1 331 60 60 SER N N 121.902 0.2 1 332 61 61 MET H H 8.942 0.02 1 333 61 61 MET HA H 4.76 0.02 1 334 61 61 MET C C 173.248 0.2 1 335 61 61 MET CA C 55.793 0.2 1 336 61 61 MET CB C 37.899 0.2 1 337 61 61 MET N N 124.656 0.2 1 338 62 62 GLU H H 9.219 0.02 1 339 62 62 GLU HA H 4.897 0.02 1 340 62 62 GLU C C 175.478 0.2 1 341 62 62 GLU CA C 57.238 0.2 1 342 62 62 GLU CB C 30.88 0.2 1 343 62 62 GLU N N 126.975 0.2 1 344 63 63 VAL H H 9.06 0.02 1 345 63 63 VAL HA H 4.76 0.02 1 346 63 63 VAL C C 177.103 0.2 1 347 63 63 VAL CA C 59.354 0.2 1 348 63 63 VAL CB C 35.369 0.2 1 349 63 63 VAL N N 118.316 0.2 1 350 64 64 SER H H 9.333 0.02 1 351 64 64 SER HA H 4.335 0.02 1 352 64 64 SER C C 173.544 0.2 1 353 64 64 SER CA C 61.537 0.2 1 354 64 64 SER CB C 64.642 0.2 1 355 64 64 SER N N 117.646 0.2 1 356 65 65 ASN H H 7.309 0.02 1 357 65 65 ASN HA H 3.524 0.02 1 358 65 65 ASN C C 173.657 0.2 1 359 65 65 ASN CA C 51.637 0.2 1 360 65 65 ASN CB C 38.884 0.2 1 361 65 65 ASN N N 110.894 0.2 1 362 66 66 GLU H H 8.122 0.02 1 363 66 66 GLU HA H 3.492 0.02 1 364 66 66 GLU C C 177.416 0.2 1 365 66 66 GLU CA C 59.517 0.2 1 366 66 66 GLU CB C 30.251 0.2 1 367 66 66 GLU N N 121.458 0.2 1 368 67 67 SER H H 7.959 0.02 1 369 67 67 SER C C 177.528 0.2 1 370 67 67 SER CA C 62.064 0.2 1 371 67 67 SER CB C 62.302 0.2 1 372 67 67 SER N N 115.599 0.2 1 373 68 68 GLU H H 8.569 0.02 1 374 68 68 GLU HA H 4.085 0.02 1 375 68 68 GLU C C 177.667 0.2 1 376 68 68 GLU CA C 59.657 0.2 1 377 68 68 GLU CB C 31.086 0.2 1 378 68 68 GLU N N 125.025 0.2 1 379 69 69 ARG H H 7.829 0.02 1 380 69 69 ARG HA H 3.875 0.02 1 381 69 69 ARG C C 180.562 0.2 1 382 69 69 ARG CA C 58.693 0.2 1 383 69 69 ARG CB C 29.999 0.2 1 384 69 69 ARG N N 119.255 0.2 1 385 70 70 ASN H H 8.211 0.02 1 386 70 70 ASN HA H 4.666 0.02 1 387 70 70 ASN C C 176.936 0.2 1 388 70 70 ASN CA C 55.388 0.2 1 389 70 70 ASN CB C 37.931 0.2 1 390 70 70 ASN N N 118.943 0.2 1 391 71 71 GLU H H 8.516 0.02 1 392 71 71 GLU HA H 4.112 0.02 1 393 71 71 GLU C C 178.612 0.2 1 394 71 71 GLU CA C 59.869 0.2 1 395 71 71 GLU CB C 30.289 0.2 1 396 71 71 GLU N N 125.836 0.2 1 397 72 72 ILE H H 8.229 0.02 1 398 72 72 ILE HA H 3.374 0.02 1 399 72 72 ILE C C 177.462 0.2 1 400 72 72 ILE CA C 66.41 0.2 1 401 72 72 ILE CB C 38.196 0.2 1 402 72 72 ILE N N 121.15 0.2 1 403 73 73 PHE H H 7.294 0.02 1 404 73 73 PHE HA H 3.744 0.02 1 405 73 73 PHE C C 178.072 0.2 1 406 73 73 PHE CA C 62.246 0.2 1 407 73 73 PHE CB C 40.249 0.2 1 408 73 73 PHE N N 118.375 0.2 1 409 74 74 GLN H H 8.226 0.02 1 410 74 74 GLN HA H 3.952 0.02 1 411 74 74 GLN C C 178.917 0.2 1 412 74 74 GLN CA C 58.903 0.2 1 413 74 74 GLN CB C 28.523 0.2 1 414 74 74 GLN N N 119.306 0.2 1 415 75 75 LYS H H 8.522 0.02 1 416 75 75 LYS HA H 3.962 0.02 1 417 75 75 LYS C C 180.256 0.2 1 418 75 75 LYS CA C 59.998 0.2 1 419 75 75 LYS CB C 33.013 0.2 1 420 75 75 LYS N N 120.178 0.2 1 421 76 76 ILE H H 8.444 0.02 1 422 76 76 ILE HA H 3.323 0.02 1 423 76 76 ILE C C 177.631 0.2 1 424 76 76 ILE CA C 66.173 0.2 1 425 76 76 ILE CB C 38.211 0.2 1 426 76 76 ILE N N 120.662 0.2 1 427 77 77 SER H H 7.502 0.02 1 428 77 77 SER HA H 4.018 0.02 1 429 77 77 SER C C 174.799 0.2 1 430 77 77 SER CA C 61.384 0.2 1 431 77 77 SER CB C 63.655 0.2 1 432 77 77 SER N N 111.62 0.2 1 433 78 78 GLN H H 7.142 0.02 1 434 78 78 GLN HA H 4.292 0.02 1 435 78 78 GLN C C 176.549 0.2 1 436 78 78 GLN CA C 55.675 0.2 1 437 78 78 GLN CB C 29.475 0.2 1 438 78 78 GLN N N 117.884 0.2 1 439 79 79 LEU H H 7.514 0.02 1 440 79 79 LEU HA H 4.213 0.02 1 441 79 79 LEU C C 178.509 0.2 1 442 79 79 LEU CA C 55.555 0.2 1 443 79 79 LEU CB C 41.645 0.2 1 444 79 79 LEU N N 124.012 0.2 1 445 80 80 ASP H H 8.324 0.02 1 446 80 80 ASP HA H 4.425 0.02 1 447 80 80 ASP C C 177.306 0.2 1 448 80 80 ASP CA C 56.866 0.2 1 449 80 80 ASP CB C 41.513 0.2 1 450 80 80 ASP N N 123.43 0.2 1 451 81 81 LYS H H 8.093 0.02 1 452 81 81 LYS HA H 4.188 0.02 1 453 81 81 LYS C C 175.378 0.2 1 454 81 81 LYS CA C 56.978 0.2 1 455 81 81 LYS CB C 31.234 0.2 1 456 81 81 LYS N N 114.619 0.2 1 457 82 82 VAL H H 7.368 0.02 1 458 82 82 VAL HA H 4.33 0.02 1 459 82 82 VAL C C 176.733 0.2 1 460 82 82 VAL CA C 63.387 0.2 1 461 82 82 VAL CB C 32.203 0.2 1 462 82 82 VAL N N 119.649 0.2 1 463 83 83 VAL H H 9.197 0.02 1 464 83 83 VAL HA H 4.262 0.02 1 465 83 83 VAL C C 176.068 0.2 1 466 83 83 VAL CA C 62.49 0.2 1 467 83 83 VAL CB C 33.504 0.2 1 468 83 83 VAL N N 126.41 0.2 1 469 84 84 GLN H H 7.569 0.02 1 470 84 84 GLN HA H 4.61 0.02 1 471 84 84 GLN C C 173.232 0.2 1 472 84 84 GLN CA C 56.2 0.2 1 473 84 84 GLN CB C 32.901 0.2 1 474 84 84 GLN N N 119.474 0.2 1 475 85 85 THR H H 8.007 0.02 1 476 85 85 THR HA H 5.183 0.02 1 477 85 85 THR C C 172.37 0.2 1 478 85 85 THR CA C 61.937 0.2 1 479 85 85 THR CB C 70.24 0.2 1 480 85 85 THR N N 121.891 0.2 1 481 86 86 LEU H H 9.287 0.02 1 482 86 86 LEU HA H 4.765 0.02 1 483 86 86 LEU CA C 56.951 0.2 1 484 86 86 LEU CB C 45.677 0.2 1 485 86 86 LEU N N 132.97 0.2 1 stop_ save_