data_25910 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for in-cell GB1 ; _BMRB_accession_number 25910 _BMRB_flat_file_name bmr25910.str _Entry_type original _Submission_date 2015-11-30 _Accession_date 2015-11-30 _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 Ikeya Teppei . . 2 Hanashima Tomomi . . 3 Hosoya Saori . . 4 Shimazaki Manato . . 5 Ikeda Shiro . . 6 Mishima Masaki . . 7 Guentert Peter . . 8 Ito Yutaka . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 268 "13C chemical shifts" 217 "15N chemical shifts" 57 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-12-21 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25909 'in vitro GB1' stop_ _Original_release_date 2015-12-02 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title ; Improved in-cell structure determination of proteins at near-physiological concentration ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27910948 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ikeya Teppei . . 2 Hanashima Tomomi . . 3 Hosoya Saori . . 4 Shimazaki Manato . . 5 Ikeda Shiro . . 6 Mishima Masaki . . 7 Guentert Peter . . 8 Ito Yutaka . . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_volume 6 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 38312 _Page_last 38312 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'in-cell GB1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 6258.896 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 57 _Mol_residue_sequence ; MGTYKLILNGKTLKGETTTE AVDAATAEKVFKQYANDNGV DGEWTYDDATKTFTVTE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 GLY 3 3 THR 4 4 TYR 5 5 LYS 6 6 LEU 7 7 ILE 8 8 LEU 9 9 ASN 10 10 GLY 11 11 LYS 12 12 THR 13 13 LEU 14 14 LYS 15 15 GLY 16 16 GLU 17 17 THR 18 18 THR 19 19 THR 20 20 GLU 21 21 ALA 22 22 VAL 23 23 ASP 24 24 ALA 25 25 ALA 26 26 THR 27 27 ALA 28 28 GLU 29 29 LYS 30 30 VAL 31 31 PHE 32 32 LYS 33 33 GLN 34 34 TYR 35 35 ALA 36 36 ASN 37 37 ASP 38 38 ASN 39 39 GLY 40 40 VAL 41 41 ASP 42 42 GLY 43 43 GLU 44 44 TRP 45 45 THR 46 46 TYR 47 47 ASP 48 48 ASP 49 49 ALA 50 50 THR 51 51 LYS 52 52 THR 53 53 PHE 54 54 THR 55 55 VAL 56 56 THR 57 57 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity firmicutes 1280 Bacteria . Staphylococcus aureus 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 $entity 'recombinant technology' . Escherichia coli . pET47b 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 $entity 250 uM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.97 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AZARA _Saveframe_category software _Name AZARA _Version 2.8.1 loop_ _Vendor _Address _Electronic_address Boucher . . stop_ loop_ _Task processing stop_ _Details . save_ save_ANSIG _Saveframe_category software _Name ANSIG _Version 3.3 loop_ _Vendor _Address _Electronic_address Kraulis . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'ANSIG-for-OpenGL v1.0.6' save_ save_Molmol _Saveframe_category software _Name Molmol _Version 2.6 loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version 1 loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details 'talos+ version 1' save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCACO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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' 0.31 . M pH 7.0 . pH pressure 1 . atm temperature 295 . 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 TMS C 13 carbons ppm 0 internal indirect . . . 0.252 TMS H 1 protons ppm 0 internal direct . . . 1.0 TMS N 15 nitrogen ppm 0 internal indirect . . . 0.101 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 '3D 1H-15N NOESY' '3D 1H-13C NOESY' 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 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 4.547 0.020 1 2 1 1 MET HB2 H 1.920 0.020 2 3 1 1 MET HB3 H 1.920 0.020 2 4 1 1 MET HG2 H 1.928 0.020 2 5 1 1 MET HG3 H 1.928 0.020 2 6 1 1 MET HE H 0.691 0.020 1 7 1 1 MET C C 175.807 0.400 1 8 1 1 MET CA C 53.747 0.400 1 9 1 1 MET CB C 33.623 0.400 1 10 1 1 MET CG C 33.604 0.400 1 11 1 1 MET CE C 12.477 0.400 1 12 2 2 GLY H H 8.454 0.020 1 13 2 2 GLY HA2 H 3.700 0.020 2 14 2 2 GLY HA3 H 4.135 0.020 2 15 2 2 GLY C C 176.605 0.400 1 16 2 2 GLY CA C 44.589 0.400 1 17 2 2 GLY N N 113.750 0.400 1 18 3 3 THR H H 8.076 0.020 1 19 3 3 THR HA H 4.594 0.020 1 20 3 3 THR HB H 4.255 0.020 1 21 3 3 THR HG2 H 1.122 0.020 1 22 3 3 THR C C 173.943 0.400 1 23 3 3 THR CA C 62.633 0.400 1 24 3 3 THR CB C 72.413 0.400 1 25 3 3 THR CG2 C 21.617 0.400 1 26 3 3 THR N N 118.182 0.400 1 27 4 4 TYR H H 9.273 0.020 1 28 4 4 TYR HA H 5.271 0.020 1 29 4 4 TYR HB2 H 2.785 0.020 2 30 4 4 TYR HB3 H 3.269 0.020 2 31 4 4 TYR HD1 H 7.106 0.020 1 32 4 4 TYR HD2 H 7.106 0.020 1 33 4 4 TYR HE1 H 6.912 0.020 1 34 4 4 TYR HE2 H 6.912 0.020 1 35 4 4 TYR C C 174.213 0.400 1 36 4 4 TYR CA C 56.625 0.400 1 37 4 4 TYR CB C 42.657 0.400 1 38 4 4 TYR CD1 C 133.297 0.400 1 39 4 4 TYR CD2 C 133.269 0.400 1 40 4 4 TYR CE1 C 117.437 0.400 1 41 4 4 TYR CE2 C 117.601 0.400 1 42 4 4 TYR N N 128.256 0.400 1 43 5 5 LYS H H 9.075 0.020 1 44 5 5 LYS HA H 5.169 0.020 1 45 5 5 LYS HB2 H 1.594 0.020 2 46 5 5 LYS HB3 H 1.594 0.020 2 47 5 5 LYS HG2 H 1.395 0.020 2 48 5 5 LYS HG3 H 1.395 0.020 2 49 5 5 LYS HD2 H 1.591 0.020 2 50 5 5 LYS HD3 H 1.591 0.020 2 51 5 5 LYS HE2 H 2.900 0.020 2 52 5 5 LYS HE3 H 2.900 0.020 2 53 5 5 LYS C C 172.616 0.400 1 54 5 5 LYS CA C 54.875 0.400 1 55 5 5 LYS CB C 28.908 0.400 1 56 5 5 LYS CG C 25.219 0.400 1 57 5 5 LYS CD C 28.906 0.400 1 58 5 5 LYS CE C 41.941 0.400 1 59 5 5 LYS N N 124.678 0.400 1 60 6 6 LEU H H 8.541 0.020 1 61 6 6 LEU HA H 4.839 0.020 1 62 6 6 LEU C C 174.425 0.400 1 63 6 6 LEU CA C 52.459 0.400 1 64 6 6 LEU N N 128.375 0.400 1 65 7 7 ILE H H 9.020 0.020 1 66 7 7 ILE HA H 4.221 0.020 1 67 7 7 ILE HB H 1.906 0.020 1 68 7 7 ILE HG12 H 1.331 0.020 2 69 7 7 ILE HG13 H 1.331 0.020 2 70 7 7 ILE HG2 H 0.683 0.020 1 71 7 7 ILE HD1 H 0.693 0.020 1 72 7 7 ILE C C 174.566 0.400 1 73 7 7 ILE CA C 60.226 0.400 1 74 7 7 ILE CB C 37.977 0.400 1 75 7 7 ILE CG1 C 27.284 0.400 1 76 7 7 ILE CG2 C 17.053 0.400 1 77 7 7 ILE CD1 C 12.621 0.400 1 78 7 7 ILE N N 128.123 0.400 1 79 8 8 LEU H H 8.640 0.020 1 80 8 8 LEU HA H 4.383 0.020 1 81 8 8 LEU HB2 H 1.295 0.020 2 82 8 8 LEU HB3 H 1.373 0.020 2 83 8 8 LEU HG H 1.222 0.020 1 84 8 8 LEU HD1 H 0.682 0.020 2 85 8 8 LEU HD2 H 0.682 0.020 2 86 8 8 LEU C C 174.640 0.400 1 87 8 8 LEU CA C 54.428 0.400 1 88 8 8 LEU CB C 42.014 0.400 1 89 8 8 LEU CG C 27.288 0.400 1 90 8 8 LEU CD1 C 25.211 0.400 1 91 8 8 LEU CD2 C 25.486 0.400 1 92 8 8 LEU N N 127.628 0.400 1 93 9 9 ASN H H 8.830 0.020 1 94 9 9 ASN HA H 5.214 0.020 1 95 9 9 ASN HB2 H 2.443 0.020 2 96 9 9 ASN HB3 H 2.930 0.020 2 97 9 9 ASN C C 175.683 0.400 1 98 9 9 ASN CA C 50.778 0.400 1 99 9 9 ASN CB C 37.691 0.400 1 100 9 9 ASN N N 128.380 0.400 1 101 10 10 GLY H H 7.831 0.020 1 102 10 10 GLY HA2 H 3.984 0.020 2 103 10 10 GLY HA3 H 4.316 0.020 2 104 10 10 GLY C C 173.311 0.400 1 105 10 10 GLY CA C 44.735 0.400 1 106 10 10 GLY N N 111.563 0.400 1 107 11 11 LYS H H 9.419 0.020 1 108 11 11 LYS HA H 3.990 0.020 1 109 11 11 LYS HB2 H 1.771 0.020 2 110 11 11 LYS HB3 H 1.771 0.020 2 111 11 11 LYS HG2 H 1.398 0.020 2 112 11 11 LYS HG3 H 1.398 0.020 2 113 11 11 LYS HD2 H 1.604 0.020 2 114 11 11 LYS HD3 H 1.604 0.020 2 115 11 11 LYS HE2 H 2.908 0.020 2 116 11 11 LYS HE3 H 2.908 0.020 2 117 11 11 LYS C C 178.822 0.400 1 118 11 11 LYS CA C 58.885 0.400 1 119 11 11 LYS CB C 32.330 0.400 1 120 11 11 LYS CG C 25.302 0.400 1 121 11 11 LYS CD C 28.855 0.400 1 122 11 11 LYS CE C 41.953 0.400 1 123 11 11 LYS N N 122.942 0.400 1 124 12 12 THR H H 8.743 0.020 1 125 12 12 THR HA H 4.312 0.020 1 126 12 12 THR HB H 4.193 0.020 1 127 12 12 THR HG2 H 1.100 0.020 1 128 12 12 THR C C 173.575 0.400 1 129 12 12 THR CA C 61.517 0.400 1 130 12 12 THR CB C 69.598 0.400 1 131 12 12 THR CG2 C 21.561 0.400 1 132 12 12 THR N N 110.192 0.400 1 133 13 13 LEU H H 7.273 0.020 1 134 13 13 LEU HA H 4.401 0.020 1 135 13 13 LEU HB2 H 1.359 0.020 2 136 13 13 LEU HB3 H 1.478 0.020 2 137 13 13 LEU HG H 1.333 0.020 1 138 13 13 LEU HD1 H 0.699 0.020 2 139 13 13 LEU HD2 H 0.810 0.020 2 140 13 13 LEU C C 173.148 0.400 1 141 13 13 LEU CA C 54.953 0.400 1 142 13 13 LEU CB C 43.166 0.400 1 143 13 13 LEU CG C 27.278 0.400 1 144 13 13 LEU CD1 C 25.277 0.400 1 145 13 13 LEU CD2 C 24.095 0.400 1 146 13 13 LEU N N 127.300 0.400 1 147 14 14 LYS H H 8.062 0.020 1 148 14 14 LYS HA H 5.097 0.020 1 149 14 14 LYS HB2 H 1.649 0.020 2 150 14 14 LYS HB3 H 1.804 0.020 2 151 14 14 LYS HG2 H 1.396 0.020 2 152 14 14 LYS HG3 H 1.396 0.020 2 153 14 14 LYS HE2 H 2.858 0.020 2 154 14 14 LYS HE3 H 2.917 0.020 2 155 14 14 LYS C C 176.255 0.400 1 156 14 14 LYS CA C 53.661 0.400 1 157 14 14 LYS CB C 34.743 0.400 1 158 14 14 LYS CG C 25.319 0.400 1 159 14 14 LYS CE C 42.453 0.400 1 160 14 14 LYS N N 125.544 0.400 1 161 15 15 GLY H H 8.349 0.020 1 162 15 15 GLY HA2 H 4.026 0.020 2 163 15 15 GLY HA3 H 4.210 0.020 2 164 15 15 GLY C C 171.151 0.400 1 165 15 15 GLY CA C 45.006 0.400 1 166 15 15 GLY N N 111.144 0.400 1 167 16 16 GLU H H 8.346 0.020 1 168 16 16 GLU HA H 5.546 0.020 1 169 16 16 GLU HB2 H 1.870 0.020 2 170 16 16 GLU HB3 H 1.870 0.020 2 171 16 16 GLU HG2 H 2.139 0.020 2 172 16 16 GLU HG3 H 2.139 0.020 2 173 16 16 GLU C C 175.034 0.400 1 174 16 16 GLU CA C 54.528 0.400 1 175 16 16 GLU CB C 33.817 0.400 1 176 16 16 GLU CG C 35.960 0.400 1 177 16 16 GLU N N 120.581 0.400 1 178 17 17 THR H H 8.636 0.020 1 179 17 17 THR HA H 4.622 0.020 1 180 17 17 THR HB H 3.845 0.020 1 181 17 17 THR HG2 H 0.328 0.020 1 182 17 17 THR C C 171.834 0.400 1 183 17 17 THR CA C 60.610 0.400 1 184 17 17 THR CB C 69.030 0.400 1 185 17 17 THR CG2 C 19.301 0.400 1 186 17 17 THR N N 117.658 0.400 1 187 18 18 THR H H 7.970 0.020 1 188 18 18 THR HA H 5.794 0.020 1 189 18 18 THR HB H 4.233 0.020 1 190 18 18 THR C C 173.871 0.400 1 191 18 18 THR CA C 59.750 0.400 1 192 18 18 THR CB C 73.077 0.400 1 193 18 18 THR N N 113.707 0.400 1 194 19 19 THR H H 9.018 0.020 1 195 19 19 THR HA H 4.606 0.020 1 196 19 19 THR HB H 3.804 0.020 1 197 19 19 THR C C 171.009 0.400 1 198 19 19 THR CA C 62.179 0.400 1 199 19 19 THR CB C 70.463 0.400 1 200 19 19 THR N N 116.670 0.400 1 201 20 20 GLU H H 7.922 0.020 1 202 20 20 GLU HA H 5.528 0.020 1 203 20 20 GLU HB2 H 1.858 0.020 2 204 20 20 GLU HB3 H 1.858 0.020 2 205 20 20 GLU HG2 H 2.177 0.020 2 206 20 20 GLU HG3 H 2.177 0.020 2 207 20 20 GLU C C 176.205 0.400 1 208 20 20 GLU CA C 54.574 0.400 1 209 20 20 GLU CB C 30.757 0.400 1 210 20 20 GLU CG C 36.241 0.400 1 211 20 20 GLU N N 126.491 0.400 1 212 21 21 ALA H H 9.183 0.020 1 213 21 21 ALA HA H 4.740 0.020 1 214 21 21 ALA HB H 1.189 0.020 1 215 21 21 ALA C C 177.223 0.400 1 216 21 21 ALA CA C 50.945 0.400 1 217 21 21 ALA CB C 23.578 0.400 1 218 21 21 ALA N N 126.835 0.400 1 219 22 22 VAL H H 8.519 0.020 1 220 22 22 VAL HA H 4.137 0.020 1 221 22 22 VAL HB H 2.102 0.020 1 222 22 22 VAL HG1 H 0.923 0.020 2 223 22 22 VAL HG2 H 0.923 0.020 2 224 22 22 VAL C C 174.432 0.400 1 225 22 22 VAL CA C 63.321 0.400 1 226 22 22 VAL CB C 32.120 0.400 1 227 22 22 VAL CG1 C 20.666 0.400 1 228 22 22 VAL CG2 C 20.840 0.400 1 229 22 22 VAL N N 117.316 0.400 1 230 23 23 ASP H H 7.191 0.020 1 231 23 23 ASP HA H 4.580 0.020 1 232 23 23 ASP HB2 H 2.926 0.020 2 233 23 23 ASP HB3 H 2.926 0.020 2 234 23 23 ASP C C 174.391 0.400 1 235 23 23 ASP CA C 52.345 0.400 1 236 23 23 ASP CB C 42.149 0.400 1 237 23 23 ASP N N 116.395 0.400 1 238 24 24 ALA H H 8.315 0.020 1 239 24 24 ALA HA H 3.349 0.020 1 240 24 24 ALA HB H 1.163 0.020 1 241 24 24 ALA C C 179.001 0.400 1 242 24 24 ALA CA C 54.346 0.400 1 243 24 24 ALA CB C 17.327 0.400 1 244 24 24 ALA N N 123.019 0.400 1 245 25 25 ALA H H 7.982 0.020 1 246 25 25 ALA HA H 3.891 0.020 1 247 25 25 ALA HB H 1.210 0.020 1 248 25 25 ALA C C 180.736 0.400 1 249 25 25 ALA CA C 54.646 0.400 1 250 25 25 ALA CB C 17.623 0.400 1 251 25 25 ALA N N 122.203 0.400 1 252 26 26 THR H H 8.258 0.020 1 253 26 26 THR HA H 3.973 0.020 1 254 26 26 THR HB H 4.104 0.020 1 255 26 26 THR C C 175.969 0.400 1 256 26 26 THR CA C 66.690 0.400 1 257 26 26 THR CB C 66.977 0.400 1 258 26 26 THR N N 118.231 0.400 1 259 27 27 ALA H H 6.992 0.020 1 260 27 27 ALA HA H 3.008 0.020 1 261 27 27 ALA HB H 0.447 0.020 1 262 27 27 ALA C C 176.928 0.400 1 263 27 27 ALA CA C 54.544 0.400 1 264 27 27 ALA CB C 17.299 0.400 1 265 27 27 ALA N N 125.522 0.400 1 266 28 28 GLU H H 8.284 0.020 1 267 28 28 GLU HA H 2.575 0.020 1 268 28 28 GLU HB2 H 1.777 0.020 2 269 28 28 GLU HB3 H 1.777 0.020 2 270 28 28 GLU C C 177.127 0.400 1 271 28 28 GLU CA C 59.522 0.400 1 272 28 28 GLU CB C 32.612 0.400 1 273 28 28 GLU N N 118.584 0.400 1 274 29 29 LYS H H 6.861 0.020 1 275 29 29 LYS HA H 3.654 0.020 1 276 29 29 LYS HB2 H 1.802 0.020 2 277 29 29 LYS HB3 H 1.802 0.020 2 278 29 29 LYS HG2 H 1.262 0.020 2 279 29 29 LYS HG3 H 1.262 0.020 2 280 29 29 LYS HD2 H 1.561 0.020 2 281 29 29 LYS HD3 H 1.561 0.020 2 282 29 29 LYS HE2 H 2.817 0.020 2 283 29 29 LYS HE3 H 2.817 0.020 2 284 29 29 LYS C C 179.844 0.400 1 285 29 29 LYS CA C 59.589 0.400 1 286 29 29 LYS CB C 32.200 0.400 1 287 29 29 LYS CG C 25.064 0.400 1 288 29 29 LYS CD C 28.969 0.400 1 289 29 29 LYS CE C 41.925 0.400 1 290 29 29 LYS N N 118.504 0.400 1 291 30 30 VAL H H 7.203 0.020 1 292 30 30 VAL HA H 3.550 0.020 1 293 30 30 VAL HB H 1.677 0.020 1 294 30 30 VAL HG1 H 0.729 0.020 2 295 30 30 VAL HG2 H 0.827 0.020 2 296 30 30 VAL C C 179.643 0.400 1 297 30 30 VAL CA C 65.870 0.400 1 298 30 30 VAL CB C 31.729 0.400 1 299 30 30 VAL CG1 C 20.255 0.400 1 300 30 30 VAL CG2 C 21.439 0.400 1 301 30 30 VAL N N 122.501 0.400 1 302 31 31 PHE H H 8.398 0.020 1 303 31 31 PHE C C 178.161 0.400 1 304 31 31 PHE CA C 55.903 0.400 1 305 31 31 PHE N N 122.601 0.400 1 306 32 32 LYS H H 9.078 0.020 1 307 32 32 LYS HA H 4.085 0.020 1 308 32 32 LYS HB2 H 1.520 0.020 2 309 32 32 LYS HB3 H 1.520 0.020 2 310 32 32 LYS C C 179.432 0.400 1 311 32 32 LYS CA C 59.714 0.400 1 312 32 32 LYS CB C 31.660 0.400 1 313 32 32 LYS N N 124.739 0.400 1 314 33 33 GLN H H 7.325 0.020 1 315 33 33 GLN HA H 3.986 0.020 1 316 33 33 GLN HB2 H 2.124 0.020 2 317 33 33 GLN HB3 H 2.124 0.020 2 318 33 33 GLN HG2 H 2.356 0.020 2 319 33 33 GLN HG3 H 2.356 0.020 2 320 33 33 GLN C C 176.867 0.400 1 321 33 33 GLN CA C 58.531 0.400 1 322 33 33 GLN CB C 27.914 0.400 1 323 33 33 GLN CG C 33.572 0.400 1 324 33 33 GLN N N 121.561 0.400 1 325 34 34 TYR H H 8.165 0.020 1 326 34 34 TYR HA H 4.206 0.020 1 327 34 34 TYR HB2 H 3.226 0.020 2 328 34 34 TYR HB3 H 3.226 0.020 2 329 34 34 TYR HD1 H 6.921 0.020 1 330 34 34 TYR HD2 H 6.908 0.020 1 331 34 34 TYR HE1 H 6.655 0.020 1 332 34 34 TYR HE2 H 6.655 0.020 1 333 34 34 TYR C C 178.875 0.400 1 334 34 34 TYR CA C 61.673 0.400 1 335 34 34 TYR CB C 38.779 0.400 1 336 34 34 TYR CD1 C 132.620 0.400 1 337 34 34 TYR CD2 C 132.573 0.400 1 338 34 34 TYR CE1 C 118.036 0.400 1 339 34 34 TYR CE2 C 117.971 0.400 1 340 34 34 TYR N N 122.729 0.400 1 341 35 35 ALA H H 9.126 0.020 1 342 35 35 ALA HA H 3.754 0.020 1 343 35 35 ALA HB H 1.772 0.020 1 344 35 35 ALA C C 174.251 0.400 1 345 35 35 ALA CA C 56.260 0.400 1 346 35 35 ALA CB C 17.622 0.400 1 347 35 35 ALA N N 124.565 0.400 1 348 36 36 ASN H H 8.156 0.020 1 349 36 36 ASN HA H 4.370 0.020 1 350 36 36 ASN HB2 H 2.865 0.020 2 351 36 36 ASN HB3 H 2.865 0.020 2 352 36 36 ASN C C 179.225 0.400 1 353 36 36 ASN CA C 56.845 0.400 1 354 36 36 ASN CB C 38.724 0.400 1 355 36 36 ASN N N 119.406 0.400 1 356 37 37 ASP H H 8.854 0.020 1 357 37 37 ASP HA H 4.291 0.020 1 358 37 37 ASP HB2 H 2.777 0.020 2 359 37 37 ASP HB3 H 2.777 0.020 2 360 37 37 ASP C C 176.917 0.400 1 361 37 37 ASP CA C 56.791 0.400 1 362 37 37 ASP CB C 41.927 0.400 1 363 37 37 ASP N N 123.289 0.400 1 364 38 38 ASN H H 7.302 0.020 1 365 38 38 ASN HA H 4.528 0.020 1 366 38 38 ASN C C 173.809 0.400 1 367 38 38 ASN CA C 53.604 0.400 1 368 38 38 ASN N N 117.154 0.400 1 369 39 39 GLY H H 7.716 0.020 1 370 39 39 GLY HA2 H 3.838 0.020 2 371 39 39 GLY HA3 H 3.838 0.020 2 372 39 39 GLY C C 177.482 0.400 1 373 39 39 GLY CA C 46.647 0.400 1 374 39 39 GLY N N 109.931 0.400 1 375 40 40 VAL H H 8.027 0.020 1 376 40 40 VAL HA H 4.099 0.020 1 377 40 40 VAL HB H 1.672 0.020 1 378 40 40 VAL HG1 H 0.578 0.020 2 379 40 40 VAL HG2 H 0.760 0.020 2 380 40 40 VAL C C 173.752 0.400 1 381 40 40 VAL CA C 61.738 0.400 1 382 40 40 VAL CB C 32.918 0.400 1 383 40 40 VAL CG1 C 21.242 0.400 1 384 40 40 VAL CG2 C 21.382 0.400 1 385 40 40 VAL N N 122.793 0.400 1 386 41 41 ASP H H 8.588 0.020 1 387 41 41 ASP HA H 4.825 0.020 1 388 41 41 ASP HB2 H 2.507 0.020 2 389 41 41 ASP HB3 H 2.682 0.020 2 390 41 41 ASP C C 174.270 0.400 1 391 41 41 ASP CA C 52.473 0.400 1 392 41 41 ASP CB C 42.513 0.400 1 393 41 41 ASP N N 129.935 0.400 1 394 42 42 GLY H H 7.672 0.020 1 395 42 42 GLY HA2 H 3.499 0.020 2 396 42 42 GLY HA3 H 4.250 0.020 2 397 42 42 GLY C C 171.778 0.400 1 398 42 42 GLY CA C 45.243 0.400 1 399 42 42 GLY N N 109.126 0.400 1 400 43 43 GLU H H 8.089 0.020 1 401 43 43 GLU HA H 4.628 0.020 1 402 43 43 GLU HB2 H 1.950 0.020 2 403 43 43 GLU HB3 H 1.999 0.020 2 404 43 43 GLU HG2 H 2.279 0.020 2 405 43 43 GLU HG3 H 2.279 0.020 2 406 43 43 GLU C C 176.874 0.400 1 407 43 43 GLU CA C 55.350 0.400 1 408 43 43 GLU CB C 31.207 0.400 1 409 43 43 GLU CG C 36.018 0.400 1 410 43 43 GLU N N 122.448 0.400 1 411 44 44 TRP H H 9.284 0.020 1 412 44 44 TRP HA H 5.313 0.020 1 413 44 44 TRP HB2 H 3.080 0.020 2 414 44 44 TRP HB3 H 3.277 0.020 2 415 44 44 TRP HD1 H 7.506 0.020 1 416 44 44 TRP HE1 H 10.441 0.020 1 417 44 44 TRP HE3 H 7.545 0.020 1 418 44 44 TRP HZ2 H 7.272 0.020 1 419 44 44 TRP HH2 H 6.667 0.020 1 420 44 44 TRP C C 176.867 0.400 1 421 44 44 TRP CA C 57.688 0.400 1 422 44 44 TRP CB C 30.268 0.400 1 423 44 44 TRP CD1 C 126.876 0.400 1 424 44 44 TRP CE3 C 119.348 0.400 1 425 44 44 TRP CZ2 C 114.137 0.400 1 426 44 44 TRP CH2 C 122.685 0.400 1 427 44 44 TRP N N 130.232 0.400 1 428 44 44 TRP NE1 N 132.686 0.400 1 429 45 45 THR H H 9.192 0.020 1 430 45 45 THR HA H 4.626 0.020 1 431 45 45 THR HB H 3.813 0.020 1 432 45 45 THR HG2 H 1.117 0.020 1 433 45 45 THR C C 172.518 0.400 1 434 45 45 THR CA C 60.392 0.400 1 435 45 45 THR CB C 72.517 0.400 1 436 45 45 THR CG2 C 21.437 0.400 1 437 45 45 THR N N 116.544 0.400 1 438 46 46 TYR H H 8.512 0.020 1 439 46 46 TYR HA H 4.375 0.020 1 440 46 46 TYR HB2 H 2.852 0.020 2 441 46 46 TYR HB3 H 2.852 0.020 2 442 46 46 TYR C C 173.077 0.400 1 443 46 46 TYR CA C 56.663 0.400 1 444 46 46 TYR CB C 38.701 0.400 1 445 46 46 TYR N N 122.420 0.400 1 446 47 47 ASP H H 7.613 0.020 1 447 47 47 ASP HA H 4.520 0.020 1 448 47 47 ASP HB2 H 2.196 0.020 2 449 47 47 ASP HB3 H 2.495 0.020 2 450 47 47 ASP C C 174.266 0.400 1 451 47 47 ASP CA C 51.864 0.400 1 452 47 47 ASP CB C 42.670 0.400 1 453 47 47 ASP N N 130.329 0.400 1 454 48 48 ASP H H 8.422 0.020 1 455 48 48 ASP HA H 4.019 0.020 1 456 48 48 ASP HB2 H 2.484 0.020 2 457 48 48 ASP HB3 H 2.711 0.020 2 458 48 48 ASP C C 177.981 0.400 1 459 48 48 ASP CA C 56.198 0.400 1 460 48 48 ASP CB C 41.614 0.400 1 461 48 48 ASP N N 126.699 0.400 1 462 49 49 ALA H H 8.202 0.020 1 463 49 49 ALA HA H 4.021 0.020 1 464 49 49 ALA HB H 1.413 0.020 1 465 49 49 ALA C C 179.522 0.400 1 466 49 49 ALA CA C 54.829 0.400 1 467 49 49 ALA CB C 18.168 0.400 1 468 49 49 ALA N N 121.819 0.400 1 469 50 50 THR H H 6.890 0.020 1 470 50 50 THR HA H 4.318 0.020 1 471 50 50 THR HB H 4.324 0.020 1 472 50 50 THR C C 174.943 0.400 1 473 50 50 THR CA C 60.343 0.400 1 474 50 50 THR CB C 69.532 0.400 1 475 50 50 THR N N 105.089 0.400 1 476 51 51 LYS H H 7.764 0.020 1 477 51 51 LYS HA H 4.079 0.020 1 478 51 51 LYS HB2 H 2.460 0.020 2 479 51 51 LYS HB3 H 2.460 0.020 2 480 51 51 LYS HG2 H 2.077 0.020 2 481 51 51 LYS HG3 H 2.077 0.020 2 482 51 51 LYS C C 174.733 0.400 1 483 51 51 LYS CA C 57.119 0.400 1 484 51 51 LYS CB C 33.975 0.400 1 485 51 51 LYS CG C 28.791 0.400 1 486 51 51 LYS N N 125.512 0.400 1 487 52 52 THR H H 7.261 0.020 1 488 52 52 THR HA H 5.437 0.020 1 489 52 52 THR HB H 3.691 0.020 1 490 52 52 THR HG2 H 0.928 0.020 1 491 52 52 THR C C 174.733 0.400 1 492 52 52 THR CA C 62.078 0.400 1 493 52 52 THR CB C 63.076 0.400 1 494 52 52 THR CG2 C 20.691 0.400 1 495 52 52 THR N N 112.742 0.400 1 496 53 53 PHE H H 10.363 0.020 1 497 53 53 PHE HA H 5.641 0.020 1 498 53 53 PHE HB2 H 3.225 0.020 2 499 53 53 PHE HB3 H 3.225 0.020 2 500 53 53 PHE HD1 H 7.752 0.020 1 501 53 53 PHE HD2 H 7.100 0.020 1 502 53 53 PHE HE1 H 7.100 0.020 1 503 53 53 PHE HE2 H 7.100 0.020 1 504 53 53 PHE C C 174.377 0.400 1 505 53 53 PHE CA C 56.995 0.400 1 506 53 53 PHE CB C 42.679 0.400 1 507 53 53 PHE CD1 C 133.162 0.400 1 508 53 53 PHE CD2 C 131.881 0.400 1 509 53 53 PHE CE1 C 133.167 0.400 1 510 53 53 PHE CE2 C 131.747 0.400 1 511 53 53 PHE N N 132.937 0.400 1 512 54 54 THR H H 9.011 0.020 1 513 54 54 THR HA H 5.140 0.020 1 514 54 54 THR HB H 3.555 0.020 1 515 54 54 THR HG2 H 0.740 0.020 1 516 54 54 THR C C 172.417 0.400 1 517 54 54 THR CA C 61.408 0.400 1 518 54 54 THR CB C 65.839 0.400 1 519 54 54 THR CG2 C 20.142 0.400 1 520 54 54 THR N N 119.069 0.400 1 521 55 55 VAL H H 8.122 0.020 1 522 55 55 VAL HA H 4.382 0.020 1 523 55 55 VAL HB H -0.288 0.020 1 524 55 55 VAL HG1 H -0.418 0.020 2 525 55 55 VAL HG2 H 0.317 0.020 2 526 55 55 VAL CA C 57.834 0.400 1 527 55 55 VAL CB C 32.223 0.400 1 528 55 55 VAL CG1 C 20.473 0.400 1 529 55 55 VAL CG2 C 19.495 0.400 1 530 55 55 VAL N N 125.268 0.400 1 531 56 56 THR H H 8.306 0.020 1 532 56 56 THR C C 173.901 0.400 1 533 56 56 THR CA C 61.272 0.400 1 534 56 56 THR N N 125.548 0.400 1 535 57 57 GLU H H 7.740 0.020 1 536 57 57 GLU HA H 2.842 0.020 1 537 57 57 GLU HB2 H 1.560 0.020 2 538 57 57 GLU HB3 H 1.560 0.020 2 539 57 57 GLU HG2 H 2.843 0.020 2 540 57 57 GLU CA C 58.031 0.400 1 541 57 57 GLU CB C 28.978 0.400 1 542 57 57 GLU N N 135.874 0.400 1 stop_ save_