data_15761 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignments for JHP0511 (HP0564) from Helicobacter pylori. ; _BMRB_accession_number 15761 _BMRB_flat_file_name bmr15761.str _Entry_type original _Submission_date 2008-05-06 _Accession_date 2008-05-06 _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 Borin Brendan N. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 302 "13C chemical shifts" 242 "15N chemical shifts" 56 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-02-23 update BMRB 'complete entry citation' 2008-07-28 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of HP0564 from Helicobacter pylori identifies it as a new transcriptional regulator' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18623065 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Borin Brendan N. . 2 Krezel Andrzej M. . stop_ _Journal_abbreviation Proteins _Journal_volume 73 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 265 _Page_last 268 _Year 2008 _Details . loop_ _Keyword DNA-binding 'gastric cancer' NMR repressor ribbon-helix-helix 'structural genomics' ulcer stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name JHP0511 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'subunit 1' $JHP0511 'subunit 2' $JHP0511 stop_ _System_molecular_weight 15600 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'subunit 1' 1 'subunit 2' stop_ loop_ _Biological_function DNA-binding 'transcriptional regulation' stop_ _Database_query_date . _Details 'JHP0511 forms a dimer.' save_ ######################## # Monomeric polymers # ######################## save_JHP0511 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common JHP0511 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 66 _Mol_residue_sequence ; MRGSHHHHHHGSKRNFSVTF YLSKEEHDVLRRLADEEVES VNSFVKRHILKTIIYKKGTN QDSSIN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 9 MET 2 10 ARG 3 11 GLY 4 12 SER 5 13 HIS 6 14 HIS 7 15 HIS 8 16 HIS 9 17 HIS 10 18 HIS 11 19 GLY 12 20 SER 13 21 LYS 14 22 ARG 15 23 ASN 16 24 PHE 17 25 SER 18 26 VAL 19 27 THR 20 28 PHE 21 29 TYR 22 30 LEU 23 31 SER 24 32 LYS 25 33 GLU 26 34 GLU 27 35 HIS 28 36 ASP 29 37 VAL 30 38 LEU 31 39 ARG 32 40 ARG 33 41 LEU 34 42 ALA 35 43 ASP 36 44 GLU 37 45 GLU 38 46 VAL 39 47 GLU 40 48 SER 41 49 VAL 42 50 ASN 43 51 SER 44 52 PHE 45 53 VAL 46 54 LYS 47 55 ARG 48 56 HIS 49 57 ILE 50 58 LEU 51 59 LYS 52 60 THR 53 61 ILE 54 62 ILE 55 63 TYR 56 64 LYS 57 65 LYS 58 66 GLY 59 67 THR 60 68 ASN 61 69 GLN 62 70 ASP 63 71 SER 64 72 SER 65 73 ILE 66 74 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-26 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 2K1O "Nmr Structure Of Helicobacter Pylori Jhp0511 (Hp0564)" 100.00 66 100.00 100.00 1.43e-38 DBJ BAM96488 "hypothetical protein HPOK113_0580 [Helicobacter pylori OK113]" 81.82 81 98.15 100.00 1.39e-28 DBJ BAM98200 "hypothetical protein HPOK310_0772 [Helicobacter pylori OK310]" 81.82 81 98.15 100.00 1.39e-28 DBJ BAO98238 "hypothetical protein NY40_1231 [Helicobacter pylori NY40]" 81.82 81 100.00 100.00 4.35e-29 EMBL CAX29340 "Conserved hypothetical protein [Helicobacter pylori B38]" 81.82 81 98.15 98.15 2.07e-28 GB AAD06087 "putative [Helicobacter pylori J99]" 81.82 81 100.00 100.00 4.35e-29 GB ACI27284 "hypothetical protein HPG27_523 [Helicobacter pylori G27]" 81.82 81 98.15 98.15 1.22e-28 GB ACJ07724 "hypothetical protein HPP12_0570 [Helicobacter pylori P12]" 81.82 81 98.15 100.00 1.28e-28 GB ACX97959 "hypothetical protein KHP_0754 [Helicobacter pylori 51]" 81.82 81 98.15 100.00 1.39e-28 GB ACX99372 "hypothetical protein HPKB_0780 [Helicobacter pylori 52]" 81.82 81 98.15 100.00 1.54e-28 REF NP_207359 "hypothetical protein HP0564 [Helicobacter pylori 26695]" 81.82 81 98.15 100.00 1.28e-28 REF WP_000418252 "hypothetical protein [Helicobacter pylori]" 81.82 81 98.15 100.00 1.39e-28 REF WP_000418864 "hypothetical protein [Helicobacter pylori]" 81.82 81 98.15 100.00 1.28e-28 REF WP_000418865 "hypothetical protein [Helicobacter pylori]" 81.82 81 98.15 100.00 1.54e-28 REF WP_000418866 "hypothetical protein [Helicobacter pylori]" 81.82 81 98.15 98.15 4.00e-28 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 _Gene_mnemonic $JHP0511 'Helicobacter pylori' 210 Bacteria . Helicobacter pylori J99 JHP0511 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 $JHP0511 'recombinant technology' . Escherichia coli BL21 pET-BNK 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 $JHP0511 1 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' D2O 10 % . H2O 90 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $JHP0511 1 mM '[U-100% 15N]' 'potassium phosphate' 50 mM 'natural abundance' D2O 10 % . H2O 90 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $JHP0511 1 mM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 50 mM 'natural abundance' D2O 10 % . H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'structure checking' 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 800 _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_2 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_3 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_3 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_3 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 4 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 $entry_citation $entry_citation 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' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D H(CCO)NH' stop_ loop_ _Sample_label $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'subunit 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 21 13 LYS H H 8.57 . 1 2 21 13 LYS HA H 4.36 . 1 3 21 13 LYS C C 176.47 . 1 4 21 13 LYS CA C 56.55 . 1 5 21 13 LYS CB C 33.13 . 1 6 21 13 LYS CD C 29.05 . 1 7 21 13 LYS CE C 41.47 . 1 8 21 13 LYS CG C 24.89 . 1 9 21 13 LYS N N 124.27 . 1 10 22 14 ARG H H 8.4 . 1 11 22 14 ARG HA H 4.33 . 1 12 22 14 ARG HB2 H 1.7 . 2 13 22 14 ARG HB3 H 1.7 . 2 14 22 14 ARG HD2 H 3.15 . 2 15 22 14 ARG HD3 H 3.15 . 2 16 22 14 ARG HG2 H 1.58 . 2 17 22 14 ARG HG3 H 1.47 . 2 18 22 14 ARG C C 174.97 . 1 19 22 14 ARG CA C 55.72 . 1 20 22 14 ARG CB C 30.67 . 1 21 22 14 ARG CD C 43.48 . 1 22 22 14 ARG CG C 27.2 . 1 23 22 14 ARG N N 123.17 . 1 24 23 15 ASN H H 8.13 . 1 25 23 15 ASN HA H 5 . 1 26 23 15 ASN HB2 H 2.63 . 2 27 23 15 ASN HB3 H 2.56 . 2 28 23 15 ASN HD21 H 7.31 . 2 29 23 15 ASN HD22 H 6.68 . 2 30 23 15 ASN C C 174.47 . 1 31 23 15 ASN CA C 52.53 . 1 32 23 15 ASN CB C 40.22 . 1 33 23 15 ASN N N 119.97 . 1 34 23 15 ASN ND2 N 112.9 . 1 35 24 16 PHE H H 9.13 . 1 36 24 16 PHE HA H 4.45 . 1 37 24 16 PHE HB2 H 2.73 . 2 38 24 16 PHE HB3 H 2.47 . 2 39 24 16 PHE HD1 H 6.86 . 3 40 24 16 PHE HD2 H 6.86 . 3 41 24 16 PHE HE1 H 7.23 . 3 42 24 16 PHE HE2 H 7.23 . 3 43 24 16 PHE HZ H 7.23 . 1 44 24 16 PHE C C 174.77 . 1 45 24 16 PHE CA C 57.7 . 1 46 24 16 PHE CB C 40.41 . 1 47 24 16 PHE CD1 C 131.2 . 3 48 24 16 PHE CD2 C 131.2 . 3 49 24 16 PHE CE1 C 129.4 . 3 50 24 16 PHE CE2 C 129.4 . 3 51 24 16 PHE CZ C 131.2 . 1 52 24 16 PHE N N 121.57 . 1 53 25 17 SER H H 8.45 . 1 54 25 17 SER HA H 4.61 . 1 55 25 17 SER HB2 H 3.48 . 2 56 25 17 SER HB3 H 3.34 . 2 57 25 17 SER C C 173.87 . 1 58 25 17 SER CA C 57.16 . 1 59 25 17 SER CB C 65.33 . 1 60 25 17 SER N N 117.37 . 1 61 26 18 VAL H H 8.43 . 1 62 26 18 VAL HA H 4.2 . 1 63 26 18 VAL HB H 0.43 . 1 64 26 18 VAL HG1 H 0.87 . 2 65 26 18 VAL HG2 H 0.68 . 2 66 26 18 VAL C C 174.17 . 1 67 26 18 VAL CA C 61.44 . 1 68 26 18 VAL CB C 33.34 . 1 69 26 18 VAL CG1 C 21.4 . 2 70 26 18 VAL CG2 C 21 . 2 71 26 18 VAL N N 125.47 . 1 72 27 19 THR H H 7.57 . 1 73 27 19 THR HA H 5.61 . 1 74 27 19 THR HB H 3.65 . 1 75 27 19 THR HG2 H 0.85 . 1 76 27 19 THR C C 172.97 . 1 77 27 19 THR CA C 60.44 . 1 78 27 19 THR CB C 72.31 . 1 79 27 19 THR N N 120.87 . 1 80 28 20 PHE H H 8.38 . 1 81 28 20 PHE HA H 4.83 . 1 82 28 20 PHE HB2 H 3.21 . 2 83 28 20 PHE HB3 H 3.21 . 2 84 28 20 PHE HD1 H 6.98 . 3 85 28 20 PHE HD2 H 6.98 . 3 86 28 20 PHE HE1 H 7.12 . 3 87 28 20 PHE HE2 H 7.12 . 3 88 28 20 PHE HZ H 7.08 . 1 89 28 20 PHE C C 171.57 . 1 90 28 20 PHE CA C 55.75 . 1 91 28 20 PHE CB C 41.11 . 1 92 28 20 PHE CD1 C 129.9 . 3 93 28 20 PHE CD2 C 129.9 . 3 94 28 20 PHE CE1 C 132.6 . 3 95 28 20 PHE CE2 C 132.6 . 3 96 28 20 PHE CZ C 132.2 . 1 97 28 20 PHE N N 120.97 . 1 98 29 21 TYR H H 8.91 . 1 99 29 21 TYR HA H 5.34 . 1 100 29 21 TYR HB2 H 2.92 . 2 101 29 21 TYR HB3 H 2.87 . 2 102 29 21 TYR HD1 H 7 . 3 103 29 21 TYR HD2 H 7 . 3 104 29 21 TYR HE1 H 6.74 . 3 105 29 21 TYR HE2 H 6.74 . 3 106 29 21 TYR C C 175.47 . 1 107 29 21 TYR CA C 57.16 . 1 108 29 21 TYR CB C 41.48 . 1 109 29 21 TYR CD1 C 133.11 . 3 110 29 21 TYR CD2 C 133.11 . 3 111 29 21 TYR CE1 C 118.05 . 3 112 29 21 TYR CE2 C 118.05 . 3 113 29 21 TYR N N 118.47 . 1 114 30 22 LEU H H 8.94 . 1 115 30 22 LEU HA H 5.16 . 1 116 30 22 LEU HB2 H 1.85 . 2 117 30 22 LEU HB3 H 1.76 . 2 118 30 22 LEU HD1 H 0.95 . 2 119 30 22 LEU HD2 H 1.22 . 2 120 30 22 LEU HG H 0.93 . 1 121 30 22 LEU C C 176.57 . 1 122 30 22 LEU CA C 52.99 . 1 123 30 22 LEU CB C 47.46 . 1 124 30 22 LEU CD1 C 26.69 . 2 125 30 22 LEU CD2 C 23.11 . 2 126 30 22 LEU CG C 28.58 . 1 127 30 22 LEU N N 120.77 . 1 128 31 23 SER H H 9.03 . 1 129 31 23 SER HA H 5.04 . 1 130 31 23 SER HB2 H 4.5 . 2 131 31 23 SER HB3 H 4.04 . 2 132 31 23 SER C C 175.07 . 1 133 31 23 SER CA C 57.46 . 1 134 31 23 SER CB C 65.93 . 1 135 31 23 SER N N 117.17 . 1 136 32 24 LYS H H 9.09 . 1 137 32 24 LYS HA H 3.3 . 1 138 32 24 LYS HB2 H 2 . 2 139 32 24 LYS HB3 H 2 . 2 140 32 24 LYS HD2 H 1.76 . 2 141 32 24 LYS HD3 H 1.76 . 2 142 32 24 LYS HG2 H 1.33 . 2 143 32 24 LYS HG3 H 1.26 . 2 144 32 24 LYS C C 177.77 . 1 145 32 24 LYS CA C 60.38 . 1 146 32 24 LYS CB C 32.8 . 1 147 32 24 LYS CD C 29.01 . 1 148 32 24 LYS CG C 24.59 . 1 149 32 24 LYS N N 123.07 . 1 150 33 25 GLU H H 8.91 . 1 151 33 25 GLU HA H 4.03 . 1 152 33 25 GLU HB2 H 2.11 . 2 153 33 25 GLU HB3 H 1.99 . 2 154 33 25 GLU HG2 H 2.57 . 2 155 33 25 GLU HG3 H 2.33 . 2 156 33 25 GLU C C 180.07 . 1 157 33 25 GLU CA C 60.7 . 1 158 33 25 GLU CB C 28.79 . 1 159 33 25 GLU CG C 37.54 . 1 160 33 25 GLU N N 117.37 . 1 161 34 26 GLU H H 7.6 . 1 162 34 26 GLU HA H 3.81 . 1 163 34 26 GLU HB2 H 2.27 . 2 164 34 26 GLU HB3 H 1.85 . 2 165 34 26 GLU HG2 H 2.61 . 2 166 34 26 GLU HG3 H 2.49 . 2 167 34 26 GLU C C 177.77 . 1 168 34 26 GLU CA C 58.69 . 1 169 34 26 GLU CB C 31.04 . 1 170 34 26 GLU CG C 36.49 . 1 171 34 26 GLU N N 119.57 . 1 172 35 27 HIS H H 8.93 . 1 173 35 27 HIS HA H 3.72 . 1 174 35 27 HIS HB2 H 2.85 . 2 175 35 27 HIS HB3 H 2.85 . 2 176 35 27 HIS HD2 H 6.57 . 1 177 35 27 HIS HE1 H 8.05 . 1 178 35 27 HIS C C 176.97 . 1 179 35 27 HIS CA C 61.84 . 1 180 35 27 HIS CB C 29.75 . 1 181 35 27 HIS N N 120.17 . 1 182 36 28 ASP H H 8.92 . 1 183 36 28 ASP HA H 4.27 . 1 184 36 28 ASP HB2 H 2.84 . 2 185 36 28 ASP HB3 H 2.55 . 2 186 36 28 ASP C C 178.97 . 1 187 36 28 ASP CA C 57.54 . 1 188 36 28 ASP CB C 40.36 . 1 189 36 28 ASP N N 119.17 . 1 190 37 29 VAL H H 7.18 . 1 191 37 29 VAL HA H 3.54 . 1 192 37 29 VAL HB H 2.17 . 1 193 37 29 VAL HG1 H 1.11 . 2 194 37 29 VAL HG2 H 0.86 . 2 195 37 29 VAL C C 178.07 . 1 196 37 29 VAL CA C 66.64 . 1 197 37 29 VAL CB C 31.61 . 1 198 37 29 VAL CG1 C 22.31 . 2 199 37 29 VAL CG2 C 21.27 . 2 200 37 29 VAL N N 120.47 . 1 201 38 30 LEU H H 6.94 . 1 202 38 30 LEU HA H 3.66 . 1 203 38 30 LEU HB2 H 1.69 . 2 204 38 30 LEU HB3 H 1.69 . 2 205 38 30 LEU HD1 H 0.8 . 2 206 38 30 LEU HD2 H 0.74 . 2 207 38 30 LEU HG H 1.23 . 1 208 38 30 LEU C C 177.57 . 1 209 38 30 LEU CA C 57.13 . 1 210 38 30 LEU CB C 42.03 . 1 211 38 30 LEU CD1 C 24 . 2 212 38 30 LEU CD2 C 24 . 2 213 38 30 LEU CG C 26.41 . 1 214 38 30 LEU N N 116.87 . 1 215 39 31 ARG H H 8.68 . 1 216 39 31 ARG HA H 3.56 . 1 217 39 31 ARG HB2 H 1.79 . 2 218 39 31 ARG HB3 H 1.79 . 2 219 39 31 ARG HG2 H 1.59 . 2 220 39 31 ARG HG3 H 1.46 . 2 221 39 31 ARG C C 177.47 . 1 222 39 31 ARG CA C 59.08 . 1 223 39 31 ARG CB C 29.82 . 1 224 39 31 ARG CD C 43.5 . 1 225 39 31 ARG CG C 26.57 . 1 226 39 31 ARG N N 119.87 . 1 227 40 32 ARG H H 7.49 . 1 228 40 32 ARG HA H 4.02 . 1 229 40 32 ARG HB2 H 1.87 . 2 230 40 32 ARG HB3 H 1.87 . 2 231 40 32 ARG HD2 H 3.19 . 2 232 40 32 ARG HD3 H 3.19 . 2 233 40 32 ARG HG2 H 1.74 . 2 234 40 32 ARG HG3 H 1.59 . 2 235 40 32 ARG C C 179.37 . 1 236 40 32 ARG CA C 59.45 . 1 237 40 32 ARG CB C 29.91 . 1 238 40 32 ARG CD C 43.34 . 1 239 40 32 ARG CG C 27.58 . 1 240 40 32 ARG N N 118.47 . 1 241 41 33 LEU H H 7.12 . 1 242 41 33 LEU HA H 3.88 . 1 243 41 33 LEU HB2 H 1.7 . 2 244 41 33 LEU HB3 H 1.7 . 2 245 41 33 LEU HD1 H 0.82 . 2 246 41 33 LEU HD2 H 0.77 . 2 247 41 33 LEU HG H 1.15 . 1 248 41 33 LEU C C 179.27 . 1 249 41 33 LEU CA C 57.31 . 1 250 41 33 LEU CB C 41.78 . 1 251 41 33 LEU CD1 C 22.2 . 2 252 41 33 LEU CD2 C 23.8 . 2 253 41 33 LEU CG C 26.57 . 1 254 41 33 LEU N N 119.37 . 1 255 42 34 ALA H H 8.31 . 1 256 42 34 ALA HA H 3.58 . 1 257 42 34 ALA HB H 1.15 . 1 258 42 34 ALA C C 180.27 . 1 259 42 34 ALA CA C 55.19 . 1 260 42 34 ALA CB C 17.97 . 1 261 42 34 ALA N N 124.27 . 1 262 43 35 ASP H H 8.65 . 1 263 43 35 ASP HA H 4.49 . 1 264 43 35 ASP HB2 H 2.88 . 2 265 43 35 ASP HB3 H 2.63 . 2 266 43 35 ASP C C 180.67 . 1 267 43 35 ASP CA C 57.13 . 1 268 43 35 ASP CB C 39.99 . 1 269 43 35 ASP N N 118.97 . 1 270 44 36 GLU H H 7.5 . 1 271 44 36 GLU HA H 4.1 . 1 272 44 36 GLU HB2 H 2.28 . 2 273 44 36 GLU HB3 H 2.2 . 2 274 44 36 GLU HG2 H 2.64 . 2 275 44 36 GLU HG3 H 2.4 . 2 276 44 36 GLU C C 177.67 . 1 277 44 36 GLU CA C 59.19 . 1 278 44 36 GLU CB C 29.14 . 1 279 44 36 GLU CG C 35.69 . 1 280 44 36 GLU N N 120.47 . 1 281 45 37 GLU H H 7.34 . 1 282 45 37 GLU HA H 4.47 . 1 283 45 37 GLU HB2 H 1.97 . 2 284 45 37 GLU HB3 H 1.97 . 2 285 45 37 GLU HG2 H 2.47 . 2 286 45 37 GLU HG3 H 2.47 . 2 287 45 37 GLU C C 174.67 . 1 288 45 37 GLU CA C 55.36 . 1 289 45 37 GLU CB C 30 . 1 290 45 37 GLU CG C 35.9 . 1 291 45 37 GLU N N 117.27 . 1 292 46 38 VAL H H 7.95 . 1 293 46 38 VAL HA H 3.56 . 1 294 46 38 VAL HB H 2.54 . 1 295 46 38 VAL HG1 H 1.02 . 2 296 46 38 VAL HG2 H 0.88 . 2 297 46 38 VAL C C 174.67 . 1 298 46 38 VAL CA C 62.96 . 1 299 46 38 VAL CB C 29.32 . 1 300 46 38 VAL CG1 C 23.44 . 2 301 46 38 VAL CG2 C 21.15 . 2 302 46 38 VAL N N 119.67 . 1 303 47 39 GLU H H 7.9 . 1 304 47 39 GLU HA H 4.9 . 1 305 47 39 GLU HB2 H 2.2 . 2 306 47 39 GLU HB3 H 2.02 . 2 307 47 39 GLU HG2 H 2.56 . 2 308 47 39 GLU HG3 H 2.56 . 2 309 47 39 GLU C C 175.27 . 1 310 47 39 GLU CA C 53.7 . 1 311 47 39 GLU CB C 33.37 . 1 312 47 39 GLU N N 118.97 . 1 313 48 40 SER H H 8.62 . 1 314 48 40 SER HA H 4.58 . 1 315 48 40 SER HB2 H 4.49 . 2 316 48 40 SER HB3 H 4.16 . 2 317 48 40 SER C C 175.67 . 1 318 48 40 SER CA C 57.27 . 1 319 48 40 SER CB C 65.03 . 1 320 48 40 SER N N 116.27 . 1 321 49 41 VAL H H 8.86 . 1 322 49 41 VAL HA H 3.41 . 1 323 49 41 VAL HB H 2.13 . 1 324 49 41 VAL HG1 H 0.81 . 2 325 49 41 VAL HG2 H 0.79 . 2 326 49 41 VAL CA C 68.02 . 1 327 49 41 VAL CB C 31.32 . 1 328 49 41 VAL CG1 C 22.68 . 2 329 49 41 VAL CG2 C 22.95 . 2 330 49 41 VAL N N 123.47 . 1 331 50 42 ASN H H 8.5 . 1 332 50 42 ASN HA H 4.37 . 1 333 50 42 ASN HB2 H 3.27 . 2 334 50 42 ASN HB3 H 2.86 . 2 335 50 42 ASN HD21 H 6.9 . 2 336 50 42 ASN HD22 H 7.58 . 2 337 50 42 ASN C C 177.77 . 1 338 50 42 ASN CA C 56.88 . 1 339 50 42 ASN CB C 38.05 . 1 340 50 42 ASN N N 117.47 . 1 341 50 42 ASN ND2 N 113.7 . 1 342 51 43 SER H H 7.99 . 1 343 51 43 SER HA H 4.23 . 1 344 51 43 SER HB2 H 4.04 . 2 345 51 43 SER HB3 H 4.04 . 2 346 51 43 SER C C 176.27 . 1 347 51 43 SER CA C 61.52 . 1 348 51 43 SER CB C 63.01 . 1 349 51 43 SER N N 116.37 . 1 350 52 44 PHE H H 8.67 . 1 351 52 44 PHE HA H 4.07 . 1 352 52 44 PHE HB2 H 3.15 . 2 353 52 44 PHE HB3 H 3.23 . 2 354 52 44 PHE HD1 H 7.09 . 3 355 52 44 PHE HD2 H 7.09 . 3 356 52 44 PHE HE1 H 7.09 . 3 357 52 44 PHE HE2 H 7.09 . 3 358 52 44 PHE HZ H 7.07 . 1 359 52 44 PHE C C 178.37 . 1 360 52 44 PHE CA C 61.9 . 1 361 52 44 PHE CB C 40.27 . 1 362 52 44 PHE CD1 C 129.9 . 3 363 52 44 PHE CD2 C 129.9 . 3 364 52 44 PHE CE1 C 133 . 3 365 52 44 PHE CE2 C 133 . 3 366 52 44 PHE CZ C 127.8 . 1 367 52 44 PHE N N 124.47 . 1 368 53 45 VAL H H 8.69 . 1 369 53 45 VAL HA H 3.26 . 1 370 53 45 VAL HB H 2.11 . 1 371 53 45 VAL HG1 H 1.02 . 2 372 53 45 VAL HG2 H 1.3 . 2 373 53 45 VAL C C 176.67 . 1 374 53 45 VAL CA C 67.21 . 1 375 53 45 VAL CB C 31.1 . 1 376 53 45 VAL CG1 C 22.11 . 2 377 53 45 VAL CG2 C 25.22 . 2 378 53 45 VAL N N 119.47 . 1 379 54 46 LYS H H 7.68 . 1 380 54 46 LYS HA H 2.6 . 1 381 54 46 LYS HB2 H 1.86 . 2 382 54 46 LYS HB3 H 1.86 . 2 383 54 46 LYS C C 177.67 . 1 384 54 46 LYS CA C 60.55 . 1 385 54 46 LYS CB C 32.11 . 1 386 54 46 LYS N N 120.77 . 1 387 55 47 ARG H H 8.36 . 1 388 55 47 ARG HA H 3.81 . 1 389 55 47 ARG HB2 H 1.82 . 2 390 55 47 ARG HB3 H 1.82 . 2 391 55 47 ARG HG2 H 1.54 . 2 392 55 47 ARG HG3 H 1.54 . 2 393 55 47 ARG C C 178.57 . 1 394 55 47 ARG CA C 60.3 . 1 395 55 47 ARG CB C 30 . 1 396 55 47 ARG CD C 43.45 . 1 397 55 47 ARG CG C 27.81 . 1 398 55 47 ARG N N 117.47 . 1 399 56 48 HIS H H 7.77 . 1 400 56 48 HIS HA H 4.15 . 1 401 56 48 HIS HB2 H 2.99 . 2 402 56 48 HIS HB3 H 2.66 . 2 403 56 48 HIS HD2 H 6.45 . 1 404 56 48 HIS HE1 H 7.93 . 1 405 56 48 HIS C C 179.27 . 1 406 56 48 HIS CA C 60.4 . 1 407 56 48 HIS CB C 30.17 . 1 408 56 48 HIS CE1 C 139.6 . 1 409 56 48 HIS N N 118.97 . 1 410 57 49 ILE H H 8.37 . 1 411 57 49 ILE HA H 3.63 . 1 412 57 49 ILE HB H 2.22 . 1 413 57 49 ILE HD1 H 0.88 . 1 414 57 49 ILE HG12 H 1.94 . 2 415 57 49 ILE HG13 H 1.45 . 2 416 57 49 ILE HG2 H 1 . 1 417 57 49 ILE C C 178.37 . 1 418 57 49 ILE CA C 61.97 . 1 419 57 49 ILE CB C 35.49 . 1 420 57 49 ILE CD1 C 11.37 . 1 421 57 49 ILE CG1 C 26.84 . 1 422 57 49 ILE CG2 C 17.95 . 1 423 57 49 ILE N N 122.57 . 1 424 58 50 LEU H H 8.74 . 1 425 58 50 LEU HA H 3.9 . 1 426 58 50 LEU HB2 H 1.98 . 2 427 58 50 LEU HB3 H 1.9 . 2 428 58 50 LEU HD1 H 0.98 . 2 429 58 50 LEU HD2 H 0.96 . 2 430 58 50 LEU HG H 1.63 . 1 431 58 50 LEU C C 177.57 . 1 432 58 50 LEU CA C 59.45 . 1 433 58 50 LEU CB C 41.19 . 1 434 58 50 LEU CD1 C 25.71 . 2 435 58 50 LEU CD2 C 23.37 . 2 436 58 50 LEU CG C 27.72 . 1 437 58 50 LEU N N 123.37 . 1 438 59 51 LYS H H 8.04 . 1 439 59 51 LYS HA H 4.32 . 1 440 59 51 LYS CA C 59.06 . 1 441 59 51 LYS CB C 33.28 . 1 442 59 51 LYS N N 115.57 . 1 443 60 52 THR H H 7.88 . 1 444 60 52 THR HA H 4.3 . 1 445 60 52 THR HB H 4.2 . 1 446 60 52 THR HG2 H 1.04 . 1 447 60 52 THR C C 175.17 . 1 448 60 52 THR CA C 63.38 . 1 449 60 52 THR CB C 70.62 . 1 450 60 52 THR CG2 C 21.36 . 1 451 60 52 THR N N 126.77 . 1 452 61 53 ILE H H 7.43 . 1 453 61 53 ILE HA H 4.21 . 1 454 61 53 ILE HB H 1.83 . 1 455 61 53 ILE HD1 H 0.2 . 1 456 61 53 ILE HG12 H 1.18 . 2 457 61 53 ILE HG13 H 0.76 . 2 458 61 53 ILE HG2 H 0.69 . 1 459 61 53 ILE C C 176.17 . 1 460 61 53 ILE CA C 63.1 . 1 461 61 53 ILE CB C 39.87 . 1 462 61 53 ILE CD1 C 11.84 . 1 463 61 53 ILE CG1 C 26.53 . 1 464 61 53 ILE CG2 C 17.92 . 1 465 61 53 ILE N N 118.37 . 1 466 62 54 ILE H H 7.36 . 1 467 62 54 ILE HA H 3.53 . 1 468 62 54 ILE HB H 1.7 . 1 469 62 54 ILE HD1 H 0.84 . 1 470 62 54 ILE HG12 H 1.5 . 2 471 62 54 ILE HG13 H 0.96 . 2 472 62 54 ILE HG2 H 0.34 . 1 473 62 54 ILE C C 176.37 . 1 474 62 54 ILE CA C 65.97 . 1 475 62 54 ILE CB C 38.23 . 1 476 62 54 ILE CD1 C 13.06 . 1 477 62 54 ILE CG1 C 28.77 . 1 478 62 54 ILE CG2 C 16.54 . 1 479 62 54 ILE N N 118.27 . 1 480 63 55 TYR H H 8.87 . 1 481 63 55 TYR HA H 4.88 . 1 482 63 55 TYR HB2 H 3.23 . 2 483 63 55 TYR HB3 H 2.79 . 2 484 63 55 TYR HD1 H 7.09 . 3 485 63 55 TYR HD2 H 7.09 . 3 486 63 55 TYR HE1 H 6.83 . 3 487 63 55 TYR HE2 H 6.83 . 3 488 63 55 TYR C C 176.17 . 1 489 63 55 TYR CA C 56.45 . 1 490 63 55 TYR CB C 36.91 . 1 491 63 55 TYR CD1 C 132.97 . 3 492 63 55 TYR CD2 C 132.97 . 3 493 63 55 TYR CE1 C 118.09 . 3 494 63 55 TYR CE2 C 118.09 . 3 495 63 55 TYR N N 119.17 . 1 496 64 56 LYS H H 6.96 . 1 497 64 56 LYS HA H 4.21 . 1 498 64 56 LYS HB2 H 1.67 . 2 499 64 56 LYS HB3 H 1.67 . 2 500 64 56 LYS HE2 H 3.02 . 2 501 64 56 LYS HE3 H 3.02 . 2 502 64 56 LYS HG2 H 1.32 . 2 503 64 56 LYS HG3 H 1.32 . 2 504 64 56 LYS C C 176.87 . 1 505 64 56 LYS CA C 57.15 . 1 506 64 56 LYS CB C 32.91 . 1 507 64 56 LYS CD C 29.38 . 1 508 64 56 LYS CE C 41.82 . 1 509 64 56 LYS CG C 24.49 . 1 510 64 56 LYS N N 120.27 . 1 511 65 57 LYS H H 8.44 . 1 512 65 57 LYS HA H 4.38 . 1 513 65 57 LYS HB2 H 1.92 . 2 514 65 57 LYS HB3 H 1.81 . 2 515 65 57 LYS HD2 H 1.72 . 2 516 65 57 LYS HD3 H 1.72 . 2 517 65 57 LYS HE2 H 3.03 . 2 518 65 57 LYS HE3 H 3.03 . 2 519 65 57 LYS HG2 H 1.48 . 2 520 65 57 LYS HG3 H 1.48 . 2 521 65 57 LYS C C 177.07 . 1 522 65 57 LYS CA C 56.56 . 1 523 65 57 LYS CB C 32.9 . 1 524 65 57 LYS CD C 29.08 . 1 525 65 57 LYS CE C 41.51 . 1 526 65 57 LYS CG C 24.73 . 1 527 65 57 LYS N N 122.57 . 1 528 66 58 GLY H H 8.42 . 1 529 66 58 GLY HA2 H 4.15 . 2 530 66 58 GLY HA3 H 4.02 . 2 531 66 58 GLY C C 174.37 . 1 532 66 58 GLY CA C 45.35 . 1 533 66 58 GLY N N 110.97 . 1 534 67 59 THR H H 8.13 . 1 535 67 59 THR HA H 4.4 . 1 536 67 59 THR HB H 4.29 . 1 537 67 59 THR HG2 H 1.18 . 1 538 67 59 THR C C 174.57 . 1 539 67 59 THR CA C 61.78 . 1 540 67 59 THR CB C 70.09 . 1 541 67 59 THR CG2 C 21.38 . 1 542 67 59 THR N N 113.57 . 1 543 68 60 ASN H H 8.57 . 1 544 68 60 ASN HA H 4.67 . 1 545 68 60 ASN HB2 H 2.82 . 2 546 68 60 ASN HB3 H 2.82 . 2 547 68 60 ASN C C 175.37 . 1 548 68 60 ASN CA C 53.56 . 1 549 68 60 ASN CB C 38.84 . 1 550 68 60 ASN N N 121.27 . 1 551 69 61 GLN H H 8.41 . 1 552 69 61 GLN HA H 4.3 . 1 553 69 61 GLN HB2 H 2.12 . 2 554 69 61 GLN HB3 H 1.95 . 2 555 69 61 GLN HG2 H 2.32 . 2 556 69 61 GLN HG3 H 2.32 . 2 557 69 61 GLN C C 175.77 . 1 558 69 61 GLN CA C 56.21 . 1 559 69 61 GLN CB C 29.42 . 1 560 69 61 GLN CG C 33.8 . 1 561 69 61 GLN N N 121.27 . 1 562 70 62 ASP H H 8.36 . 1 563 70 62 ASP HA H 4.63 . 1 564 70 62 ASP HB2 H 2.76 . 2 565 70 62 ASP HB3 H 2.68 . 2 566 70 62 ASP C C 176.47 . 1 567 70 62 ASP CA C 54.6 . 1 568 70 62 ASP CB C 41.24 . 1 569 70 62 ASP N N 121.87 . 1 570 71 63 SER H H 8.29 . 1 571 71 63 SER HA H 4.47 . 1 572 71 63 SER C C 174.77 . 1 573 71 63 SER CA C 58.68 . 1 574 71 63 SER CB C 63.79 . 1 575 71 63 SER N N 117.17 . 1 576 72 64 SER H H 8.42 . 1 577 72 64 SER HA H 4.47 . 1 578 72 64 SER HB2 H 3.91 . 2 579 72 64 SER C C 174.47 . 1 580 72 64 SER CA C 58.81 . 1 581 72 64 SER CB C 63.86 . 1 582 72 64 SER N N 118.67 . 1 583 73 65 ILE H H 8 . 1 584 73 65 ILE HA H 4.24 . 1 585 73 65 ILE HB H 1.9 . 1 586 73 65 ILE HD1 H 0.86 . 1 587 73 65 ILE HG12 H 1.46 . 2 588 73 65 ILE HG13 H 1.16 . 2 589 73 65 ILE HG2 H 0.92 . 1 590 73 65 ILE C C 175.17 . 1 591 73 65 ILE CA C 61.42 . 1 592 73 65 ILE CB C 38.86 . 1 593 73 65 ILE CD1 C 12.99 . 1 594 73 65 ILE CG1 C 26.97 . 1 595 73 65 ILE CG2 C 17.4 . 1 596 73 65 ILE N N 121.87 . 1 597 74 66 ASN H H 8.01 . 1 598 74 66 ASN CA C 54.89 . 1 599 74 66 ASN CB C 40.63 . 1 600 74 66 ASN N N 127.77 . 1 stop_ save_