data_25909 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for in vitro GB1 ; _BMRB_accession_number 25909 _BMRB_flat_file_name bmr25909.str _Entry_type original _Submission_date 2015-11-26 _Accession_date 2015-11-26 _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" 316 "13C chemical shifts" 251 "15N chemical shifts" 62 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-12-21 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25910 'in-cell 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 vitro 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 1 mM '[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_TALOS _Saveframe_category software _Name TALOS _Version 1 loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'chemical shift calculation' stop_ _Details 'talos+ version1' save_ save_OPAL _Saveframe_category software _Name OPAL _Version 1.4 loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details 'OPALp version 1.4' 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_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 Version 1.0.6' 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_ save_CcpNMR _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . 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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCANH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _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_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _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_ ####################### # 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 'Protein G B1' C 13 carbons ppm 0 internal direct . . . 0.252 'Protein G B1' H 1 protons ppm 0 internal direct . . . 1.0 'Protein G B1' N 15 nitrogen ppm 0 internal direct . . . 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 HNCO' '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 4.564 0.020 1 2 1 1 MET HB2 H 1.877 0.020 2 3 1 1 MET HB3 H 1.972 0.020 2 4 1 1 MET HG2 H 2.436 0.020 2 5 1 1 MET HG3 H 2.522 0.020 2 6 1 1 MET HE H 1.993 0.020 1 7 1 1 MET C C 175.906 0.400 1 8 1 1 MET CA C 53.806 0.400 1 9 1 1 MET CB C 33.765 0.400 1 10 1 1 MET CG C 31.965 0.400 1 11 1 1 MET CE C 17.087 0.400 1 12 1 1 MET N N 129.993 0.400 1 13 2 2 GLY H H 8.503 0.020 1 14 2 2 GLY HA2 H 3.677 0.020 2 15 2 2 GLY HA3 H 4.365 0.020 2 16 2 2 GLY C C 171.605 0.400 1 17 2 2 GLY CA C 44.309 0.400 1 18 2 2 GLY N N 113.784 0.400 1 19 3 3 THR H H 8.120 0.020 1 20 3 3 THR HA H 4.847 0.020 1 21 3 3 THR HB H 3.804 0.020 1 22 3 3 THR HG2 H 1.141 0.020 1 23 3 3 THR C C 174.049 0.400 1 24 3 3 THR CA C 62.606 0.400 1 25 3 3 THR CB C 69.335 0.400 1 26 3 3 THR CG2 C 21.579 0.400 1 27 3 3 THR N N 118.175 0.400 1 28 4 4 TYR H H 9.322 0.020 1 29 4 4 TYR HA H 5.286 0.020 1 30 4 4 TYR HB2 H 2.763 0.020 2 31 4 4 TYR HB3 H 3.297 0.020 2 32 4 4 TYR HD1 H 7.136 0.020 1 33 4 4 TYR HD2 H 7.136 0.020 1 34 4 4 TYR HE1 H 6.944 0.020 1 35 4 4 TYR HE2 H 6.944 0.020 1 36 4 4 TYR C C 174.343 0.400 1 37 4 4 TYR CA C 56.604 0.400 1 38 4 4 TYR CB C 42.726 0.400 1 39 4 4 TYR CD1 C 133.371 0.400 1 40 4 4 TYR CD2 C 133.097 0.400 1 41 4 4 TYR CE1 C 117.476 0.400 1 42 4 4 TYR CE2 C 117.460 0.400 1 43 4 4 TYR N N 128.383 0.400 1 44 5 5 LYS H H 9.119 0.020 1 45 5 5 LYS HA H 5.170 0.020 1 46 5 5 LYS HB2 H 1.795 0.020 2 47 5 5 LYS HB3 H 1.987 0.020 2 48 5 5 LYS HG2 H 1.271 0.020 2 49 5 5 LYS HG3 H 1.406 0.020 2 50 5 5 LYS HD2 H 1.555 0.020 2 51 5 5 LYS HD3 H 1.555 0.020 2 52 5 5 LYS HE2 H 2.705 0.020 2 53 5 5 LYS HE3 H 2.794 0.020 2 54 5 5 LYS C C 172.719 0.400 1 55 5 5 LYS CA C 54.879 0.400 1 56 5 5 LYS CB C 35.767 0.400 1 57 5 5 LYS CG C 25.366 0.400 1 58 5 5 LYS CD C 28.945 0.400 1 59 5 5 LYS CE C 41.768 0.400 1 60 5 5 LYS N N 124.578 0.400 1 61 6 6 LEU H H 8.571 0.020 1 62 6 6 LEU HA H 4.861 0.020 1 63 6 6 LEU HB2 H -1.182 0.020 2 64 6 6 LEU HB3 H 0.703 0.020 2 65 6 6 LEU HG H 0.809 0.020 1 66 6 6 LEU HD1 H 0.471 0.020 2 67 6 6 LEU HD2 H 0.528 0.020 2 68 6 6 LEU C C 174.539 0.400 1 69 6 6 LEU CA C 52.515 0.400 1 70 6 6 LEU CB C 42.445 0.400 1 71 6 6 LEU CG C 26.944 0.400 1 72 6 6 LEU CD1 C 24.389 0.400 1 73 6 6 LEU CD2 C 25.792 0.400 1 74 6 6 LEU N N 128.438 0.400 1 75 7 7 ILE H H 9.061 0.020 1 76 7 7 ILE HA H 4.248 0.020 1 77 7 7 ILE HB H 1.941 0.020 1 78 7 7 ILE HG12 H 1.030 0.020 2 79 7 7 ILE HG13 H 1.350 0.020 2 80 7 7 ILE HG2 H 0.739 0.020 1 81 7 7 ILE HD1 H 0.707 0.020 1 82 7 7 ILE C C 174.648 0.400 1 83 7 7 ILE CA C 60.133 0.400 1 84 7 7 ILE CB C 37.871 0.400 1 85 7 7 ILE CG1 C 27.143 0.400 1 86 7 7 ILE CG2 C 16.934 0.400 1 87 7 7 ILE CD1 C 12.532 0.400 1 88 7 7 ILE N N 128.107 0.400 1 89 8 8 LEU H H 8.677 0.020 1 90 8 8 LEU HA H 4.405 0.020 1 91 8 8 LEU HB2 H 1.297 0.020 2 92 8 8 LEU HB3 H 1.400 0.020 2 93 8 8 LEU HG H 1.234 0.020 1 94 8 8 LEU HD1 H 0.697 0.020 2 95 8 8 LEU HD2 H 0.707 0.020 2 96 8 8 LEU C C 174.761 0.400 1 97 8 8 LEU CA C 54.269 0.400 1 98 8 8 LEU CB C 41.895 0.400 1 99 8 8 LEU CG C 27.264 0.400 1 100 8 8 LEU CD1 C 25.506 0.400 1 101 8 8 LEU CD2 C 25.758 0.400 1 102 8 8 LEU N N 127.513 0.400 1 103 9 9 ASN H H 8.882 0.020 1 104 9 9 ASN HA H 5.232 0.020 1 105 9 9 ASN HB2 H 2.462 0.020 2 106 9 9 ASN HB3 H 2.961 0.020 2 107 9 9 ASN HD21 H 6.747 0.020 2 108 9 9 ASN HD22 H 7.122 0.020 2 109 9 9 ASN C C 175.764 0.400 1 110 9 9 ASN CA C 50.764 0.400 1 111 9 9 ASN CB C 37.628 0.400 1 112 9 9 ASN N N 128.294 0.400 1 113 9 9 ASN ND2 N 113.146 0.400 1 114 10 10 GLY H H 7.891 0.020 1 115 10 10 GLY HA2 H 3.999 0.020 2 116 10 10 GLY HA3 H 4.351 0.020 2 117 10 10 GLY C C 173.460 0.400 1 118 10 10 GLY CA C 44.610 0.400 1 119 10 10 GLY N N 111.495 0.400 1 120 11 11 LYS H H 9.480 0.020 1 121 11 11 LYS HA H 4.013 0.020 1 122 11 11 LYS HB2 H 1.778 0.020 2 123 11 11 LYS HB3 H 1.778 0.020 2 124 11 11 LYS HG2 H 1.420 0.020 2 125 11 11 LYS HG3 H 1.420 0.020 2 126 11 11 LYS HD2 H 1.620 0.020 2 127 11 11 LYS HD3 H 1.620 0.020 2 128 11 11 LYS HE2 H 2.940 0.020 2 129 11 11 LYS HE3 H 2.940 0.020 2 130 11 11 LYS C C 178.927 0.400 1 131 11 11 LYS CA C 58.952 0.400 1 132 11 11 LYS CB C 32.461 0.400 1 133 11 11 LYS CG C 25.438 0.400 1 134 11 11 LYS CD C 28.812 0.400 1 135 11 11 LYS CE C 41.892 0.400 1 136 11 11 LYS N N 122.984 0.400 1 137 12 12 THR H H 8.793 0.020 1 138 12 12 THR HA H 4.339 0.020 1 139 12 12 THR HB H 4.187 0.020 1 140 12 12 THR HG2 H 1.088 0.020 1 141 12 12 THR C C 173.729 0.400 1 142 12 12 THR CA C 61.658 0.400 1 143 12 12 THR CB C 69.583 0.400 1 144 12 12 THR CG2 C 21.634 0.400 1 145 12 12 THR N N 110.265 0.400 1 146 13 13 LEU H H 7.334 0.020 1 147 13 13 LEU HA H 4.410 0.020 1 148 13 13 LEU HB2 H 1.366 0.020 2 149 13 13 LEU HB3 H 1.515 0.020 2 150 13 13 LEU HG H 1.363 0.020 1 151 13 13 LEU HD1 H 0.746 0.020 2 152 13 13 LEU HD2 H 0.836 0.020 2 153 13 13 LEU C C 173.266 0.400 1 154 13 13 LEU CA C 54.964 0.400 1 155 13 13 LEU CB C 43.175 0.400 1 156 13 13 LEU CG C 27.276 0.400 1 157 13 13 LEU CD1 C 25.236 0.400 1 158 13 13 LEU CD2 C 24.002 0.400 1 159 13 13 LEU N N 127.370 0.400 1 160 14 14 LYS H H 8.099 0.020 1 161 14 14 LYS HA H 5.119 0.020 1 162 14 14 LYS HB2 H 1.668 0.020 2 163 14 14 LYS HB3 H 1.852 0.020 2 164 14 14 LYS HG2 H 1.416 0.020 2 165 14 14 LYS HG3 H 1.428 0.020 2 166 14 14 LYS HD2 H 1.628 0.020 2 167 14 14 LYS HD3 H 1.699 0.020 2 168 14 14 LYS HE2 H 2.867 0.020 2 169 14 14 LYS HE3 H 2.961 0.020 2 170 14 14 LYS C C 176.389 0.400 1 171 14 14 LYS CA C 53.488 0.400 1 172 14 14 LYS CB C 34.608 0.400 1 173 14 14 LYS CG C 25.168 0.400 1 174 14 14 LYS CD C 28.943 0.400 1 175 14 14 LYS CE C 42.557 0.400 1 176 14 14 LYS N N 125.672 0.400 1 177 15 15 GLY H H 8.389 0.020 1 178 15 15 GLY HA2 H 4.107 0.020 2 179 15 15 GLY HA3 H 4.235 0.020 2 180 15 15 GLY C C 171.249 0.400 1 181 15 15 GLY CA C 44.939 0.400 1 182 15 15 GLY N N 111.175 0.400 1 183 16 16 GLU H H 8.386 0.020 1 184 16 16 GLU HA H 5.555 0.020 1 185 16 16 GLU HB2 H 1.889 0.020 2 186 16 16 GLU HB3 H 1.795 0.020 2 187 16 16 GLU HG2 H 2.086 0.020 2 188 16 16 GLU HG3 H 2.086 0.020 2 189 16 16 GLU C C 175.207 0.400 1 190 16 16 GLU CA C 54.559 0.400 1 191 16 16 GLU CB C 33.709 0.400 1 192 16 16 GLU CG C 35.759 0.400 1 193 16 16 GLU N N 120.505 0.400 1 194 17 17 THR H H 8.668 0.020 1 195 17 17 THR HA H 4.676 0.020 1 196 17 17 THR HB H 3.837 0.020 1 197 17 17 THR HG2 H 0.321 0.020 1 198 17 17 THR C C 171.917 0.400 1 199 17 17 THR CA C 60.430 0.400 1 200 17 17 THR CB C 69.220 0.400 1 201 17 17 THR CG2 C 18.945 0.400 1 202 17 17 THR N N 117.606 0.400 1 203 18 18 THR H H 7.996 0.020 1 204 18 18 THR HA H 5.815 0.020 1 205 18 18 THR HB H 4.271 0.020 1 206 18 18 THR HG2 H 1.135 0.020 1 207 18 18 THR C C 174.014 0.400 1 208 18 18 THR CA C 59.603 0.400 1 209 18 18 THR CB C 73.088 0.400 1 210 18 18 THR CG2 C 21.310 0.400 1 211 18 18 THR N N 113.479 0.400 1 212 19 19 THR H H 9.066 0.020 1 213 19 19 THR HA H 4.649 0.020 1 214 19 19 THR HB H 3.826 0.020 1 215 19 19 THR HG2 H 0.446 0.020 1 216 19 19 THR C C 171.167 0.400 1 217 19 19 THR CA C 62.188 0.400 1 218 19 19 THR CB C 69.872 0.400 1 219 19 19 THR CG2 C 18.988 0.400 1 220 19 19 THR N N 116.681 0.400 1 221 20 20 GLU H H 7.960 0.020 1 222 20 20 GLU HA H 5.554 0.020 1 223 20 20 GLU HB2 H 1.886 0.020 2 224 20 20 GLU HB3 H 1.886 0.020 2 225 20 20 GLU HG2 H 2.176 0.020 2 226 20 20 GLU HG3 H 2.176 0.020 2 227 20 20 GLU C C 176.357 0.400 1 228 20 20 GLU CA C 54.542 0.400 1 229 20 20 GLU CB C 30.996 0.400 1 230 20 20 GLU CG C 36.407 0.400 1 231 20 20 GLU N N 126.457 0.400 1 232 21 21 ALA H H 9.244 0.020 1 233 21 21 ALA HA H 4.836 0.020 1 234 21 21 ALA HB H 1.226 0.020 1 235 21 21 ALA C C 177.348 0.400 1 236 21 21 ALA CA C 51.360 0.400 1 237 21 21 ALA CB C 23.609 0.400 1 238 21 21 ALA N N 126.807 0.400 1 239 22 22 VAL H H 8.552 0.020 1 240 22 22 VAL HA H 4.191 0.020 1 241 22 22 VAL HB H 2.143 0.020 1 242 22 22 VAL HG1 H 0.938 0.020 2 243 22 22 VAL HG2 H 0.960 0.020 2 244 22 22 VAL C C 174.710 0.400 1 245 22 22 VAL CA C 63.252 0.400 1 246 22 22 VAL CB C 32.019 0.400 1 247 22 22 VAL CG1 C 19.848 0.400 1 248 22 22 VAL CG2 C 21.014 0.400 1 249 22 22 VAL N N 117.285 0.400 1 250 23 23 ASP H H 7.240 0.020 1 251 23 23 ASP HA H 4.595 0.020 1 252 23 23 ASP HB2 H 2.984 0.020 2 253 23 23 ASP HB3 H 2.984 0.020 2 254 23 23 ASP C C 174.498 0.400 1 255 23 23 ASP CA C 52.285 0.400 1 256 23 23 ASP CB C 41.722 0.400 1 257 23 23 ASP N N 116.261 0.400 1 258 24 24 ALA H H 8.343 0.020 1 259 24 24 ALA HA H 3.375 0.020 1 260 24 24 ALA HB H 1.183 0.020 1 261 24 24 ALA C C 179.088 0.400 1 262 24 24 ALA CA C 54.461 0.400 1 263 24 24 ALA CB C 17.338 0.400 1 264 24 24 ALA N N 122.884 0.400 1 265 25 25 ALA H H 8.016 0.020 1 266 25 25 ALA HA H 3.913 0.020 1 267 25 25 ALA HB H 1.236 0.020 1 268 25 25 ALA C C 180.786 0.400 1 269 25 25 ALA CA C 54.583 0.400 1 270 25 25 ALA CB C 17.785 0.400 1 271 25 25 ALA N N 122.133 0.400 1 272 26 26 THR H H 8.287 0.020 1 273 26 26 THR HA H 3.646 0.020 1 274 26 26 THR HB H 3.956 0.020 1 275 26 26 THR HG2 H 1.177 0.020 1 276 26 26 THR C C 176.033 0.400 1 277 26 26 THR CA C 66.682 0.400 1 278 26 26 THR CB C 67.741 0.400 1 279 26 26 THR CG2 C 20.893 0.400 1 280 26 26 THR N N 118.229 0.400 1 281 27 27 ALA H H 7.025 0.020 1 282 27 27 ALA HA H 3.037 0.020 1 283 27 27 ALA HB H 0.466 0.020 1 284 27 27 ALA C C 177.035 0.400 1 285 27 27 ALA CA C 54.653 0.400 1 286 27 27 ALA CB C 17.244 0.400 1 287 27 27 ALA N N 125.565 0.400 1 288 28 28 GLU H H 8.355 0.020 1 289 28 28 GLU HA H 2.574 0.020 1 290 28 28 GLU HB2 H 1.789 0.020 2 291 28 28 GLU HB3 H 1.904 0.020 2 292 28 28 GLU HG2 H 1.536 0.020 2 293 28 28 GLU HG3 H 1.536 0.020 2 294 28 28 GLU C C 177.249 0.400 1 295 28 28 GLU CA C 59.465 0.400 1 296 28 28 GLU CB C 29.046 0.400 1 297 28 28 GLU CG C 35.686 0.400 1 298 28 28 GLU N N 118.532 0.400 1 299 29 29 LYS H H 6.909 0.020 1 300 29 29 LYS HA H 3.672 0.020 1 301 29 29 LYS HB2 H 1.780 0.020 2 302 29 29 LYS HB3 H 1.780 0.020 2 303 29 29 LYS HG2 H 1.271 0.020 2 304 29 29 LYS HG3 H 1.484 0.020 2 305 29 29 LYS HD2 H 1.550 0.020 2 306 29 29 LYS HD3 H 1.550 0.020 2 307 29 29 LYS HE2 H 2.832 0.020 2 308 29 29 LYS HE3 H 2.832 0.020 2 309 29 29 LYS C C 179.920 0.400 1 310 29 29 LYS CA C 59.574 0.400 1 311 29 29 LYS CB C 32.200 0.400 1 312 29 29 LYS CG C 24.924 0.400 1 313 29 29 LYS CD C 29.165 0.400 1 314 29 29 LYS CE C 41.843 0.400 1 315 29 29 LYS N N 118.398 0.400 1 316 30 30 VAL H H 7.234 0.020 1 317 30 30 VAL HA H 3.570 0.020 1 318 30 30 VAL HB H 1.713 0.020 1 319 30 30 VAL HG1 H 0.757 0.020 2 320 30 30 VAL HG2 H 0.857 0.020 2 321 30 30 VAL C C 179.706 0.400 1 322 30 30 VAL CA C 65.767 0.400 1 323 30 30 VAL CB C 31.583 0.400 1 324 30 30 VAL CG1 C 20.219 0.400 1 325 30 30 VAL CG2 C 21.624 0.400 1 326 30 30 VAL N N 122.487 0.400 1 327 31 31 PHE H H 8.433 0.020 1 328 31 31 PHE HA H 4.729 0.020 1 329 31 31 PHE HB2 H 2.812 0.020 2 330 31 31 PHE HB3 H 3.303 0.020 2 331 31 31 PHE HD1 H 6.512 0.020 1 332 31 31 PHE HD2 H 6.512 0.020 1 333 31 31 PHE HE1 H 7.047 0.020 1 334 31 31 PHE HE2 H 7.047 0.020 1 335 31 31 PHE HZ H 7.203 0.020 1 336 31 31 PHE C C 178.275 0.400 1 337 31 31 PHE CA C 56.017 0.400 1 338 31 31 PHE CB C 37.205 0.400 1 339 31 31 PHE CD1 C 129.653 0.400 1 340 31 31 PHE CD2 C 129.817 0.400 1 341 31 31 PHE CE1 C 130.375 0.400 1 342 31 31 PHE CE2 C 130.170 0.400 1 343 31 31 PHE CZ C 130.425 0.400 1 344 31 31 PHE N N 122.583 0.400 1 345 32 32 LYS H H 9.111 0.020 1 346 32 32 LYS HA H 4.120 0.020 1 347 32 32 LYS HB2 H 1.513 0.020 2 348 32 32 LYS HB3 H 1.619 0.020 2 349 32 32 LYS HG2 H 0.444 0.020 2 350 32 32 LYS HG3 H 0.786 0.020 2 351 32 32 LYS HD2 H 0.987 0.020 2 352 32 32 LYS HD3 H 1.064 0.020 2 353 32 32 LYS HE2 H 1.585 0.020 2 354 32 32 LYS HE3 H 1.862 0.020 2 355 32 32 LYS C C 179.473 0.400 1 356 32 32 LYS CA C 59.602 0.400 1 357 32 32 LYS CB C 31.416 0.400 1 358 32 32 LYS CG C 25.522 0.400 1 359 32 32 LYS CD C 28.668 0.400 1 360 32 32 LYS CE C 41.150 0.400 1 361 32 32 LYS N N 124.870 0.400 1 362 33 33 GLN H H 7.365 0.020 1 363 33 33 GLN HA H 4.000 0.020 1 364 33 33 GLN HB2 H 2.168 0.020 2 365 33 33 GLN HB3 H 2.168 0.020 2 366 33 33 GLN HG2 H 2.382 0.020 2 367 33 33 GLN HG3 H 2.382 0.020 2 368 33 33 GLN HE21 H 6.865 0.020 2 369 33 33 GLN HE22 H 7.905 0.020 2 370 33 33 GLN C C 177.006 0.400 1 371 33 33 GLN CA C 58.446 0.400 1 372 33 33 GLN CB C 28.050 0.400 1 373 33 33 GLN CG C 33.264 0.400 1 374 33 33 GLN N N 121.397 0.400 1 375 33 33 GLN NE2 N 117.305 0.400 1 376 34 34 TYR H H 8.214 0.020 1 377 34 34 TYR HA H 4.215 0.020 1 378 34 34 TYR HB2 H 3.250 0.020 2 379 34 34 TYR HB3 H 3.250 0.020 2 380 34 34 TYR HD1 H 6.924 0.020 1 381 34 34 TYR HD2 H 6.924 0.020 1 382 34 34 TYR HE1 H 6.681 0.020 1 383 34 34 TYR HE2 H 6.681 0.020 1 384 34 34 TYR C C 178.925 0.400 1 385 34 34 TYR CA C 61.675 0.400 1 386 34 34 TYR CB C 38.476 0.400 1 387 34 34 TYR CD1 C 132.511 0.400 1 388 34 34 TYR CD2 C 132.534 0.400 1 389 34 34 TYR CE1 C 117.985 0.400 1 390 34 34 TYR CE2 C 117.876 0.400 1 391 34 34 TYR N N 122.884 0.400 1 392 35 35 ALA H H 9.179 0.020 1 393 35 35 ALA HA H 3.764 0.020 1 394 35 35 ALA HB H 1.792 0.020 1 395 35 35 ALA C C 179.253 0.400 1 396 35 35 ALA CA C 56.086 0.400 1 397 35 35 ALA CB C 17.772 0.400 1 398 35 35 ALA N N 124.451 0.400 1 399 36 36 ASN H H 8.179 0.020 1 400 36 36 ASN HA H 4.398 0.020 1 401 36 36 ASN HB2 H 2.891 0.020 2 402 36 36 ASN HB3 H 2.891 0.020 2 403 36 36 ASN HD21 H 6.934 0.020 2 404 36 36 ASN HD22 H 7.585 0.020 2 405 36 36 ASN C C 179.283 0.400 1 406 36 36 ASN CA C 56.772 0.400 1 407 36 36 ASN CB C 38.714 0.400 1 408 36 36 ASN N N 119.417 0.400 1 409 36 36 ASN ND2 N 114.202 0.400 1 410 37 37 ASP H H 8.909 0.020 1 411 37 37 ASP HA H 4.307 0.020 1 412 37 37 ASP HB2 H 2.510 0.020 2 413 37 37 ASP HB3 H 2.664 0.020 2 414 37 37 ASP C C 177.086 0.400 1 415 37 37 ASP CA C 56.751 0.400 1 416 37 37 ASP CB C 39.832 0.400 1 417 37 37 ASP N N 123.269 0.400 1 418 38 38 ASN H H 7.353 0.020 1 419 38 38 ASN HA H 4.541 0.020 1 420 38 38 ASN HB2 H 2.056 0.020 2 421 38 38 ASN HB3 H 2.641 0.020 2 422 38 38 ASN HD21 H 6.250 0.020 2 423 38 38 ASN HD22 H 6.601 0.020 2 424 38 38 ASN C C 173.947 0.400 1 425 38 38 ASN CA C 53.606 0.400 1 426 38 38 ASN CB C 39.856 0.400 1 427 38 38 ASN N N 117.244 0.400 1 428 38 38 ASN ND2 N 116.791 0.400 1 429 39 39 GLY H H 7.757 0.020 1 430 39 39 GLY HA2 H 3.882 0.020 2 431 39 39 GLY C C 174.061 0.400 1 432 39 39 GLY CA C 46.675 0.400 1 433 39 39 GLY N N 110.019 0.400 1 434 40 40 VAL H H 8.053 0.020 1 435 40 40 VAL HA H 4.120 0.020 1 436 40 40 VAL HB H 1.672 0.020 1 437 40 40 VAL HG1 H 0.599 0.020 2 438 40 40 VAL HG2 H 0.784 0.020 2 439 40 40 VAL C C 173.844 0.400 1 440 40 40 VAL CA C 61.669 0.400 1 441 40 40 VAL CB C 33.131 0.400 1 442 40 40 VAL CG1 C 21.342 0.400 1 443 40 40 VAL CG2 C 21.652 0.400 1 444 40 40 VAL N N 122.785 0.400 1 445 41 41 ASP H H 8.613 0.020 1 446 41 41 ASP HA H 4.850 0.020 1 447 41 41 ASP HB2 H 2.525 0.020 2 448 41 41 ASP HB3 H 2.703 0.020 2 449 41 41 ASP C C 174.404 0.400 1 450 41 41 ASP CA C 52.471 0.400 1 451 41 41 ASP CB C 42.748 0.400 1 452 41 41 ASP N N 129.873 0.400 1 453 42 42 GLY H H 7.709 0.020 1 454 42 42 GLY HA2 H 3.536 0.020 2 455 42 42 GLY HA3 H 4.277 0.020 2 456 42 42 GLY C C 171.956 0.400 1 457 42 42 GLY CA C 45.188 0.400 1 458 42 42 GLY N N 109.027 0.400 1 459 43 43 GLU H H 8.128 0.020 1 460 43 43 GLU HA H 4.651 0.020 1 461 43 43 GLU HB2 H 1.922 0.020 2 462 43 43 GLU HB3 H 2.013 0.020 2 463 43 43 GLU HG2 H 2.198 0.020 2 464 43 43 GLU HG3 H 2.311 0.020 2 465 43 43 GLU C C 176.951 0.400 1 466 43 43 GLU CA C 55.444 0.400 1 467 43 43 GLU CB C 31.302 0.400 1 468 43 43 GLU CG C 36.090 0.400 1 469 43 43 GLU N N 122.515 0.400 1 470 44 44 TRP H H 9.332 0.020 1 471 44 44 TRP HA H 5.315 0.020 1 472 44 44 TRP HB2 H 3.110 0.020 2 473 44 44 TRP HB3 H 3.321 0.020 2 474 44 44 TRP HD1 H 7.530 0.020 1 475 44 44 TRP HE1 H 10.486 0.020 1 476 44 44 TRP HE3 H 7.575 0.020 1 477 44 44 TRP HZ2 H 7.296 0.020 1 478 44 44 TRP HZ3 H 6.564 0.020 1 479 44 44 TRP HH2 H 6.693 0.020 1 480 44 44 TRP C C 176.970 0.400 1 481 44 44 TRP CA C 57.712 0.400 1 482 44 44 TRP CB C 30.175 0.400 1 483 44 44 TRP CD1 C 126.912 0.400 1 484 44 44 TRP CE2 C 151.510 0.400 1 485 44 44 TRP CE3 C 119.194 0.400 1 486 44 44 TRP CZ2 C 114.136 0.400 1 487 44 44 TRP CZ3 C 120.460 0.400 1 488 44 44 TRP CH2 C 122.802 0.400 1 489 44 44 TRP N N 130.281 0.400 1 490 44 44 TRP NE1 N 132.596 0.400 1 491 45 45 THR H H 9.248 0.020 1 492 45 45 THR HA H 4.778 0.020 1 493 45 45 THR HB H 4.200 0.020 1 494 45 45 THR HG2 H 1.150 0.020 1 495 45 45 THR C C 172.631 0.400 1 496 45 45 THR CA C 60.375 0.400 1 497 45 45 THR CB C 72.084 0.400 1 498 45 45 THR CG2 C 21.905 0.400 1 499 45 45 THR N N 116.562 0.400 1 500 46 46 TYR H H 8.547 0.020 1 501 46 46 TYR HA H 4.957 0.020 1 502 46 46 TYR HB2 H 2.472 0.020 2 503 46 46 TYR HB3 H 2.843 0.020 2 504 46 46 TYR HE1 H 6.288 0.020 1 505 46 46 TYR HE2 H 6.288 0.020 1 506 46 46 TYR C C 173.219 0.400 1 507 46 46 TYR CA C 56.658 0.400 1 508 46 46 TYR CB C 41.372 0.400 1 509 46 46 TYR CD1 C 131.887 0.400 1 510 46 46 TYR CD2 C 131.887 0.400 1 511 46 46 TYR CE1 C 117.135 0.400 1 512 46 46 TYR CE2 C 117.218 0.400 1 513 46 46 TYR N N 122.368 0.400 1 514 47 47 ASP H H 7.651 0.020 1 515 47 47 ASP HA H 4.555 0.020 1 516 47 47 ASP HB2 H 2.212 0.020 2 517 47 47 ASP HB3 H 2.525 0.020 2 518 47 47 ASP C C 174.472 0.400 1 519 47 47 ASP CA C 51.645 0.400 1 520 47 47 ASP CB C 42.778 0.400 1 521 47 47 ASP N N 130.300 0.400 1 522 48 48 ASP H H 8.464 0.020 1 523 48 48 ASP HA H 4.007 0.020 1 524 48 48 ASP HB2 H 2.490 0.020 2 525 48 48 ASP HB3 H 2.742 0.020 2 526 48 48 ASP C C 177.982 0.400 1 527 48 48 ASP CA C 56.098 0.400 1 528 48 48 ASP CB C 41.645 0.400 1 529 48 48 ASP N N 126.643 0.400 1 530 49 49 ALA H H 8.245 0.020 1 531 49 49 ALA HA H 4.046 0.020 1 532 49 49 ALA HB H 1.446 0.020 1 533 49 49 ALA C C 179.657 0.400 1 534 49 49 ALA CA C 54.844 0.400 1 535 49 49 ALA CB C 18.262 0.400 1 536 49 49 ALA N N 121.761 0.400 1 537 50 50 THR H H 6.938 0.020 1 538 50 50 THR HA H 4.339 0.020 1 539 50 50 THR HB H 4.356 0.020 1 540 50 50 THR HG2 H 1.019 0.020 1 541 50 50 THR C C 175.052 0.400 1 542 50 50 THR CA C 60.154 0.400 1 543 50 50 THR CB C 69.939 0.400 1 544 50 50 THR CG2 C 21.035 0.400 1 545 50 50 THR N N 104.981 0.400 1 546 51 51 LYS H H 7.793 0.020 1 547 51 51 LYS HA H 4.074 0.020 1 548 51 51 LYS HB2 H 1.817 0.020 2 549 51 51 LYS HB3 H 1.817 0.020 2 550 51 51 LYS HG2 H 1.129 0.020 2 551 51 51 LYS HG3 H 1.301 0.020 2 552 51 51 LYS HD2 H 1.018 0.020 2 553 51 51 LYS HD3 H 1.226 0.020 2 554 51 51 LYS HE2 H 2.824 0.020 2 555 51 51 LYS HE3 H 2.824 0.020 2 556 51 51 LYS C C 174.849 0.400 1 557 51 51 LYS CA C 57.218 0.400 1 558 51 51 LYS CB C 30.143 0.400 1 559 51 51 LYS CG C 24.884 0.400 1 560 51 51 LYS CD C 28.687 0.400 1 561 51 51 LYS CE C 42.477 0.400 1 562 51 51 LYS N N 125.564 0.400 1 563 52 52 THR H H 7.301 0.020 1 564 52 52 THR HA H 5.451 0.020 1 565 52 52 THR HB H 3.698 0.020 1 566 52 52 THR HG2 H 0.934 0.020 1 567 52 52 THR C C 174.765 0.400 1 568 52 52 THR CA C 61.995 0.400 1 569 52 52 THR CB C 71.689 0.400 1 570 52 52 THR CG2 C 20.636 0.400 1 571 52 52 THR N N 112.674 0.400 1 572 53 53 PHE H H 10.394 0.020 1 573 53 53 PHE HA H 5.660 0.020 1 574 53 53 PHE HB2 H 3.200 0.020 2 575 53 53 PHE HB3 H 3.244 0.020 2 576 53 53 PHE HD1 H 7.771 0.020 1 577 53 53 PHE HD2 H 7.771 0.020 1 578 53 53 PHE HE1 H 7.136 0.020 1 579 53 53 PHE HE2 H 7.136 0.020 1 580 53 53 PHE HZ H 6.969 0.020 1 581 53 53 PHE C C 174.538 0.400 1 582 53 53 PHE CA C 56.978 0.400 1 583 53 53 PHE CB C 42.526 0.400 1 584 53 53 PHE CD1 C 131.334 0.400 1 585 53 53 PHE CD2 C 131.971 0.400 1 586 53 53 PHE CE1 C 130.793 0.400 1 587 53 53 PHE CE2 C 131.023 0.400 1 588 53 53 PHE CZ C 130.874 0.400 1 589 53 53 PHE N N 132.958 0.400 1 590 54 54 THR H H 9.060 0.020 1 591 54 54 THR HA H 5.153 0.020 1 592 54 54 THR HB H 3.778 0.020 1 593 54 54 THR HG2 H 0.916 0.020 1 594 54 54 THR C C 172.581 0.400 1 595 54 54 THR CA C 61.341 0.400 1 596 54 54 THR CB C 70.776 0.400 1 597 54 54 THR CG2 C 20.473 0.400 1 598 54 54 THR N N 118.915 0.400 1 599 55 55 VAL H H 8.151 0.020 1 600 55 55 VAL HA H 4.429 0.020 1 601 55 55 VAL HB H -0.257 0.020 1 602 55 55 VAL HG1 H -0.407 0.020 2 603 55 55 VAL HG2 H 0.330 0.020 2 604 55 55 VAL C C 173.179 0.400 1 605 55 55 VAL CA C 57.851 0.400 1 606 55 55 VAL CB C 32.224 0.400 1 607 55 55 VAL CG1 C 20.505 0.400 1 608 55 55 VAL CG2 C 19.665 0.400 1 609 55 55 VAL N N 125.336 0.400 1 610 56 56 THR H H 8.330 0.020 1 611 56 56 THR HA H 4.625 0.020 1 612 56 56 THR HB H 3.804 0.020 1 613 56 56 THR HG2 H 1.190 0.020 1 614 56 56 THR C C 173.906 0.400 1 615 56 56 THR CA C 61.253 0.400 1 616 56 56 THR CB C 70.692 0.400 1 617 56 56 THR CG2 C 21.118 0.400 1 618 56 56 THR N N 125.620 0.400 1 619 57 57 GLU H H 7.774 0.020 1 620 57 57 GLU HA H 4.251 0.020 1 621 57 57 GLU HB2 H 1.882 0.020 2 622 57 57 GLU HB3 H 2.109 0.020 2 623 57 57 GLU HG2 H 2.318 0.020 2 624 57 57 GLU HG3 H 2.318 0.020 2 625 57 57 GLU C C 180.386 0.400 1 626 57 57 GLU CA C 57.936 0.400 1 627 57 57 GLU CB C 32.540 0.400 1 628 57 57 GLU CG C 37.244 0.400 1 629 57 57 GLU N N 135.851 0.400 1 stop_ save_