data_17840 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; GB98 solution structure ; _BMRB_accession_number 17840 _BMRB_flat_file_name bmr17840.str _Entry_type original _Submission_date 2011-08-08 _Accession_date 2011-08-08 _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 He Yanan . . 2 Chen Yihong . . 3 Alexander Patrick . . 4 Bryan Philip . . 5 Orban John . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 286 "13C chemical shifts" 213 "15N chemical shifts" 56 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-02-28 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 17839 Ga98 17841 GB98-T25I,L20A 17843 GB98-T25I stop_ _Original_release_date 2012-02-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Mutational tipping points for switching protein folds and functions' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22325777 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 He Yanan . . 2 Chen Yihong . . 3 Alexander Patrick . . 4 Bryan Philip . . 5 Orban John . . stop_ _Journal_abbreviation Structure _Journal_volume 20 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 283 _Page_last 291 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name GB98 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label GB98 $GB98 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_GB98 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common GB98 _Molecular_mass 6405.436 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 56 _Mol_residue_sequence ; TTYKLILNLKQAKEEAIKEL VDAGTAEKYFKLIANAKTVE GVWTYKDEIKTFTVTE ; loop_ _Residue_seq_code _Residue_label 1 THR 2 THR 3 TYR 4 LYS 5 LEU 6 ILE 7 LEU 8 ASN 9 LEU 10 LYS 11 GLN 12 ALA 13 LYS 14 GLU 15 GLU 16 ALA 17 ILE 18 LYS 19 GLU 20 LEU 21 VAL 22 ASP 23 ALA 24 GLY 25 THR 26 ALA 27 GLU 28 LYS 29 TYR 30 PHE 31 LYS 32 LEU 33 ILE 34 ALA 35 ASN 36 ALA 37 LYS 38 THR 39 VAL 40 GLU 41 GLY 42 VAL 43 TRP 44 THR 45 TYR 46 LYS 47 ASP 48 GLU 49 ILE 50 LYS 51 THR 52 PHE 53 THR 54 VAL 55 THR 56 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 16117 entity 100.00 56 98.21 98.21 4.53e-28 BMRB 17839 Ga98 100.00 56 98.21 98.21 7.54e-28 BMRB 17843 entity 100.00 56 98.21 98.21 3.93e-28 PDB 2KDM "Nmr Structures Of Ga95 And Gb95, Two Designed Proteins With 95% Sequence Identity But Different Folds And Functions" 100.00 56 98.21 98.21 4.53e-28 PDB 2LHC "Ga98 Solution Structure" 100.00 56 98.21 98.21 7.54e-28 PDB 2LHD "Gb98 Solution Structure" 100.00 56 100.00 100.00 6.57e-29 PDB 2LHG "Gb98-T25i Solution Structure" 100.00 56 98.21 98.21 3.93e-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 _Gene_mnemonic $GB98 . . . . no "natural source" PGB98 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 $GB98 'recombinant technology' . Escherichia coli 'BL23 DE3' PPAL8 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $GB98 . mM 0.1 0.3 '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 100 mM . . 'natural abundance' H2O 95 % . . 'natural abundance' D2O 5 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task 'structure determination' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data processing' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data processing display' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'structure display' stop_ _Details . save_ save_CSI _Saveframe_category software _Name CSI _Version . loop_ _Vendor _Address _Electronic_address 'Wishart, D.S. and B.D. Sykes.' . . stop_ loop_ _Task 'secondary structure prediction' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'dihedral angle restraints determination' stop_ _Details . save_ save_Procheck _Saveframe_category software _Name Procheck _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Tho' . . stop_ loop_ _Task 'protein structure quality check' stop_ _Details . save_ save_NOEID _Saveframe_category software _Name NOEID _Version . loop_ _Vendor _Address _Electronic_address 'Lisa Parsons' . . stop_ loop_ _Task 'generate noe peak lists' stop_ _Details 'home made program' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details 'with a Z axis gradient 1H/13C/15N triple resonance cryoprobe' 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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _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' 100 . mM pH 7.0 . pH pressure 1 . atm temperature 278 . 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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 CBCA(CO)NH' '3D HNCACB' '3D C(CO)NH' '3D HNCO' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D H(CCO)NH' '3D HBHA(CO)NH' 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 GB98 _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 THR HA H 4.054 0.036 1 2 1 1 THR HB H 3.763 0.05 1 3 1 1 THR HG2 H 0.961 0.031 1 4 1 1 THR CA C 62.449 0.029 1 5 1 1 THR CB C 69.915 0.5 1 6 2 2 THR H H 8.67 0.07 1 7 2 2 THR HA H 4.311 0.012 1 8 2 2 THR HB H 3.911 0.065 1 9 2 2 THR HG2 H 1.123 0.048 1 10 2 2 THR C C 172.13 0.5 1 11 2 2 THR CA C 63.855 0.325 1 12 2 2 THR CB C 68.688 0.205 1 13 2 2 THR CG2 C 22.834 0.5 1 14 2 2 THR N N 123.9 0.064 1 15 3 3 TYR H H 8.657 0.061 1 16 3 3 TYR HA H 5.361 0.01 1 17 3 3 TYR HB2 H 3.45 0.011 2 18 3 3 TYR HB3 H 3.096 0.054 2 19 3 3 TYR HD1 H 7.165 0.026 1 20 3 3 TYR HD2 H 7.165 0.026 1 21 3 3 TYR C C 173.427 0.5 1 22 3 3 TYR CA C 57.953 0.07 1 23 3 3 TYR CB C 43.108 0.5 1 24 3 3 TYR N N 127.206 0.189 1 25 4 4 LYS H H 8.599 0.079 1 26 4 4 LYS HA H 5.401 0.024 1 27 4 4 LYS HB2 H 1.986 0.007 2 28 4 4 LYS HB3 H 1.891 0.013 2 29 4 4 LYS HG2 H 1.344 0.13 1 30 4 4 LYS HG3 H 1.344 0.13 1 31 4 4 LYS HE2 H 2.877 0.044 1 32 4 4 LYS HE3 H 2.877 0.044 1 33 4 4 LYS C C 172.296 0.5 1 34 4 4 LYS CA C 54.66 0.019 1 35 4 4 LYS CB C 35.95 0.125 1 36 4 4 LYS CG C 25.703 0.5 1 37 4 4 LYS CE C 41.276 0.5 1 38 4 4 LYS N N 120.377 0.072 1 39 5 5 LEU H H 8.781 0.005 1 40 5 5 LEU HA H 5.023 0.07 1 41 5 5 LEU HB2 H 0.951 0.039 2 42 5 5 LEU HD2 H 0.629 0.02 2 43 5 5 LEU C C 174.359 0.5 1 44 5 5 LEU CA C 52.537 0.04 1 45 5 5 LEU CB C 44.162 0.5 1 46 5 5 LEU N N 126.484 0.1 1 47 6 6 ILE H H 8.895 0.067 1 48 6 6 ILE HA H 4.368 0.011 1 49 6 6 ILE HB H 1.854 0.019 1 50 6 6 ILE HD1 H 0.783 0.043 1 51 6 6 ILE C C 173.982 0.5 1 52 6 6 ILE CA C 60.462 0.114 1 53 6 6 ILE CB C 38.716 0.088 1 54 6 6 ILE CD1 C 12.238 0.5 1 55 6 6 ILE N N 126.235 0.136 1 56 7 7 LEU H H 8.627 0.052 1 57 7 7 LEU HA H 4.397 0.073 1 58 7 7 LEU HB2 H 1.608 0.06 2 59 7 7 LEU HB3 H 1.132 0.006 2 60 7 7 LEU HD1 H 0.521 0.079 2 61 7 7 LEU C C 173.915 0.5 1 62 7 7 LEU CA C 53.629 0.074 1 63 7 7 LEU CB C 41.312 0.061 1 64 7 7 LEU N N 125.986 0.135 1 65 8 8 ASN H H 8.762 0.084 1 66 8 8 ASN HA H 5.07 0.039 1 67 8 8 ASN HB2 H 2.858 0.013 2 68 8 8 ASN HB3 H 2.532 0.019 2 69 8 8 ASN HD21 H 6.991 0.05 2 70 8 8 ASN HD22 H 6.681 0.05 2 71 8 8 ASN C C 173.96 0.5 1 72 8 8 ASN CA C 51.813 0.068 1 73 8 8 ASN CB C 37.862 0.025 1 74 8 8 ASN N N 125.244 0.096 1 75 9 9 LEU H H 7.409 0.094 1 76 9 9 LEU HA H 4.633 0.018 1 77 9 9 LEU HB2 H 2.012 0.017 2 78 9 9 LEU HB3 H 1.787 0.009 2 79 9 9 LEU HG H 1.496 0.036 1 80 9 9 LEU HD1 H 0.805 0.054 2 81 9 9 LEU C C 176.821 0.5 1 82 9 9 LEU CA C 53.418 0.035 1 83 9 9 LEU CB C 41.422 0.115 1 84 9 9 LEU CG C 26.054 0.5 1 85 9 9 LEU CD1 C 22.659 0.5 1 86 9 9 LEU N N 121.294 0.094 1 87 10 10 LYS H H 8.935 0.06 1 88 10 10 LYS HA H 3.936 0.026 1 89 10 10 LYS HB2 H 1.759 0.039 1 90 10 10 LYS HB3 H 1.759 0.039 1 91 10 10 LYS HG2 H 1.444 0.046 1 92 10 10 LYS HG3 H 1.444 0.046 1 93 10 10 LYS HE2 H 3.103 0.025 1 94 10 10 LYS HE3 H 3.103 0.025 1 95 10 10 LYS C C 179.217 0.5 1 96 10 10 LYS CA C 59.712 0.074 1 97 10 10 LYS CB C 31.806 0.04 1 98 10 10 LYS CG C 26.054 0.5 1 99 10 10 LYS CE C 40.983 0.5 1 100 10 10 LYS N N 120.567 0.118 1 101 11 11 GLN H H 8.296 0.066 1 102 11 11 GLN HA H 4.311 0.013 1 103 11 11 GLN HB2 H 2.196 0.009 2 104 11 11 GLN HB3 H 1.891 0.042 2 105 11 11 GLN HG2 H 2.275 0.019 1 106 11 11 GLN HG3 H 2.275 0.019 1 107 11 11 GLN C C 174.891 0.5 1 108 11 11 GLN CA C 55.966 0.082 1 109 11 11 GLN CB C 29.158 0.041 1 110 11 11 GLN CG C 34.192 0.5 1 111 11 11 GLN N N 112.875 0.406 1 112 12 12 ALA H H 6.849 0.095 1 113 12 12 ALA HA H 4.325 0.092 1 114 12 12 ALA HB H 1.298 0.027 1 115 12 12 ALA C C 173.76 0.5 1 116 12 12 ALA CA C 52.509 0.033 1 117 12 12 ALA CB C 21.412 0.017 1 118 12 12 ALA N N 119.661 0.033 1 119 13 13 LYS H H 8.05 0.046 1 120 13 13 LYS HA H 5.271 0.028 1 121 13 13 LYS HB2 H 1.734 0.042 1 122 13 13 LYS HB3 H 1.734 0.042 1 123 13 13 LYS HG2 H 1.359 0.03 1 124 13 13 LYS HG3 H 1.359 0.03 1 125 13 13 LYS C C 175.801 0.5 1 126 13 13 LYS CA C 55.135 0.014 1 127 13 13 LYS CB C 33.692 0.062 1 128 13 13 LYS CG C 24.591 0.5 1 129 13 13 LYS N N 119.342 0.336 1 130 14 14 GLU H H 8.327 0.042 1 131 14 14 GLU HA H 4.739 0.026 1 132 14 14 GLU HB2 H 2.028 0.04 2 133 14 14 GLU HB3 H 1.8 0.041 2 134 14 14 GLU C C 173.316 0.5 1 135 14 14 GLU CA C 54.842 0.047 1 136 14 14 GLU CB C 34.36 0.124 1 137 14 14 GLU N N 123.266 0.103 1 138 15 15 GLU H H 8.386 0.122 1 139 15 15 GLU HA H 5.509 0.022 1 140 15 15 GLU HB2 H 1.92 0.032 1 141 15 15 GLU HB3 H 1.92 0.032 1 142 15 15 GLU HG2 H 2.071 0.052 1 143 15 15 GLU HG3 H 2.071 0.052 1 144 15 15 GLU C C 174.27 0.5 1 145 15 15 GLU CA C 54.655 0.038 1 146 15 15 GLU CB C 34.031 0.164 1 147 15 15 GLU CG C 37.002 0.5 1 148 15 15 GLU N N 119.898 0.098 1 149 16 16 ALA H H 8.911 0.098 1 150 16 16 ALA HA H 4.874 0.05 1 151 16 16 ALA HB H 1.482 0.03 1 152 16 16 ALA C C 174.403 0.5 1 153 16 16 ALA CA C 51.364 0.066 1 154 16 16 ALA CB C 22.496 0.08 1 155 16 16 ALA N N 125.415 0.029 1 156 17 17 ILE H H 8.329 0.057 1 157 17 17 ILE HA H 5.468 0.017 1 158 17 17 ILE HB H 1.847 0.042 1 159 17 17 ILE HG12 H 1.121 0.016 1 160 17 17 ILE HG13 H 1.121 0.016 1 161 17 17 ILE HG2 H 0.895 0.063 1 162 17 17 ILE HD1 H 0.573 0.01 1 163 17 17 ILE C C 175.712 0.5 1 164 17 17 ILE CA C 59.873 0.208 1 165 17 17 ILE CB C 42.163 0.097 1 166 17 17 ILE CG1 C 27.167 0.5 1 167 17 17 ILE CG2 C 17.917 0.5 1 168 17 17 ILE CD1 C 12.589 0.5 1 169 17 17 ILE N N 117.476 0.203 1 170 18 18 LYS H H 9.05 0.1 1 171 18 18 LYS HA H 4.42 0.013 1 172 18 18 LYS HB2 H 1.421 0.061 2 173 18 18 LYS HB3 H 1.424 0.05 2 174 18 18 LYS HG2 H 0.409 0.009 1 175 18 18 LYS HG3 H 0.409 0.009 1 176 18 18 LYS HD2 H 0.925 0.009 1 177 18 18 LYS HD3 H 0.925 0.009 1 178 18 18 LYS C C 172.873 0.5 1 179 18 18 LYS CA C 55.119 0.232 1 180 18 18 LYS CB C 37.23 0.182 1 181 18 18 LYS CG C 23.83 0.5 1 182 18 18 LYS CD C 27.225 0.5 1 183 18 18 LYS N N 125.884 0.083 1 184 19 19 GLU H H 8.241 0.092 1 185 19 19 GLU HA H 4.973 0.057 1 186 19 19 GLU HB2 H 1.883 0.027 1 187 19 19 GLU HB3 H 1.883 0.027 1 188 19 19 GLU C C 175.135 0.5 1 189 19 19 GLU CA C 55.4 0.067 1 190 19 19 GLU CB C 29.316 0.093 1 191 19 19 GLU N N 128.105 0.112 1 192 20 20 LEU H H 8.563 0.064 1 193 20 20 LEU HA H 4.215 0.02 1 194 20 20 LEU HB2 H 1.364 0.027 1 195 20 20 LEU HB3 H 1.364 0.027 1 196 20 20 LEU HD1 H 0.838 0.05 2 197 20 20 LEU C C 177.531 0.5 1 198 20 20 LEU CA C 53.206 0.423 1 199 20 20 LEU CB C 45.684 0.5 1 200 20 20 LEU N N 127.206 0.194 1 201 21 21 VAL H H 8.094 0.069 1 202 21 21 VAL HA H 4.014 0.024 1 203 21 21 VAL HB H 2.129 0.082 1 204 21 21 VAL HG1 H 0.964 0.022 2 205 21 21 VAL C C 175.002 0.5 1 206 21 21 VAL CA C 65.334 0.092 1 207 21 21 VAL CB C 31.927 0.124 1 208 21 21 VAL CG1 C 20.376 0.5 1 209 21 21 VAL N N 116.204 0.272 1 210 22 22 ASP H H 6.862 0.103 1 211 22 22 ASP HA H 4.838 0.079 1 212 22 22 ASP HB2 H 2.956 0.007 1 213 22 22 ASP HB3 H 2.956 0.007 1 214 22 22 ASP C C 174.536 0.5 1 215 22 22 ASP CA C 53.147 0.036 1 216 22 22 ASP CB C 42.692 0.079 1 217 22 22 ASP N N 114.375 0.296 1 218 23 23 ALA H H 8.389 0.07 1 219 23 23 ALA HA H 3 0.05 1 220 23 23 ALA HB H 1.282 0.068 1 221 23 23 ALA C C 180.082 0.5 1 222 23 23 ALA CA C 54.843 0.149 1 223 23 23 ALA CB C 17.62 0.196 1 224 23 23 ALA N N 121.084 0.119 1 225 24 24 GLY H H 8.391 0.077 1 226 24 24 GLY HA2 H 3.755 0.016 1 227 24 24 GLY HA3 H 3.755 0.016 1 228 24 24 GLY C C 176.91 0.5 1 229 24 24 GLY CA C 47.033 0.149 1 230 24 24 GLY N N 108.035 0.482 1 231 25 25 THR H H 8.071 0.1 1 232 25 25 THR HA H 4 0.096 1 233 25 25 THR HB H 3.77 0.098 1 234 25 25 THR HG2 H 1.178 0.072 1 235 25 25 THR C C 176.555 0.5 1 236 25 25 THR CA C 66.9 0.243 1 237 25 25 THR CB C 68.095 0.132 1 238 25 25 THR CG2 C 21.488 0.5 1 239 25 25 THR N N 120.237 0.083 1 240 26 26 ALA H H 7.444 0.069 1 241 26 26 ALA HA H 3.461 0.019 1 242 26 26 ALA HB H 0.756 0.044 1 243 26 26 ALA C C 175.734 0.5 1 244 26 26 ALA CA C 52.843 0.159 1 245 26 26 ALA CB C 17.402 0.476 1 246 26 26 ALA N N 124.685 0.076 1 247 27 27 GLU H H 8.121 0.03 1 248 27 27 GLU HA H 2.797 0.039 1 249 27 27 GLU HB2 H 2.015 0.031 2 250 27 27 GLU HB3 H 1.863 0.021 2 251 27 27 GLU HG2 H 1.596 0.032 1 252 27 27 GLU HG3 H 1.596 0.032 1 253 27 27 GLU C C 177.131 0.5 1 254 27 27 GLU CA C 60.137 0.166 1 255 27 27 GLU CB C 29.227 0.003 1 256 27 27 GLU CG C 35.538 0.5 1 257 27 27 GLU N N 119.278 0.521 1 258 28 28 LYS H H 6.847 0.13 1 259 28 28 LYS HA H 3.64 0.026 1 260 28 28 LYS HB2 H 1.643 0.069 1 261 28 28 LYS HB3 H 1.643 0.069 1 262 28 28 LYS HG2 H 1.345 0.051 1 263 28 28 LYS HG3 H 1.345 0.051 1 264 28 28 LYS HE2 H 2.871 0.05 1 265 28 28 LYS HE3 H 2.871 0.05 1 266 28 28 LYS C C 178.64 0.5 1 267 28 28 LYS CA C 59.851 0.07 1 268 28 28 LYS CB C 32.406 0.033 1 269 28 28 LYS CG C 25.41 0.5 1 270 28 28 LYS N N 115.377 0.3 1 271 29 29 TYR H H 7.358 0.063 1 272 29 29 TYR HA H 4.109 0.09 1 273 29 29 TYR HB2 H 2.937 0.042 2 274 29 29 TYR HB3 H 2.553 0.063 2 275 29 29 TYR HD1 H 7.027 0.013 1 276 29 29 TYR HD2 H 7.027 0.013 1 277 29 29 TYR HE1 H 6.722 0.012 1 278 29 29 TYR HE2 H 6.722 0.012 1 279 29 29 TYR C C 177.619 0.5 1 280 29 29 TYR CA C 61.273 0.263 1 281 29 29 TYR CB C 37.974 0.254 1 282 29 29 TYR CD1 C 132.621 0.08 1 283 29 29 TYR CD2 C 132.621 0.08 1 284 29 29 TYR CE1 C 118.177 0.5 1 285 29 29 TYR CE2 C 118.177 0.5 1 286 29 29 TYR N N 119.713 0.036 1 287 30 30 PHE H H 8.601 0.087 1 288 30 30 PHE HA H 4.507 0.055 1 289 30 30 PHE HB2 H 3.283 0.03 2 290 30 30 PHE HB3 H 2.943 0.043 2 291 30 30 PHE HD1 H 6.677 0.185 1 292 30 30 PHE HD2 H 6.677 0.185 1 293 30 30 PHE HE1 H 7.145 0.057 1 294 30 30 PHE HE2 H 7.145 0.057 1 295 30 30 PHE C C 178.507 0.5 1 296 30 30 PHE CA C 57.562 0.434 1 297 30 30 PHE CB C 37.623 0.117 1 298 30 30 PHE CD1 C 131.003 0.5 1 299 30 30 PHE CD2 C 131.003 0.5 1 300 30 30 PHE CE1 C 130.611 0.5 1 301 30 30 PHE CE2 C 130.611 0.5 1 302 30 30 PHE N N 117.565 0.195 1 303 31 31 LYS H H 8.31 0.085 1 304 31 31 LYS HA H 4.018 0.058 1 305 31 31 LYS HB2 H 1.663 0.063 2 306 31 31 LYS HG2 H 1.09 0.082 1 307 31 31 LYS HG3 H 1.09 0.082 1 308 31 31 LYS C C 178.751 0.5 1 309 31 31 LYS CA C 59.959 0.106 1 310 31 31 LYS CB C 31.704 0.006 1 311 31 31 LYS CG C 26.113 0.5 1 312 31 31 LYS N N 121.534 0.126 1 313 32 32 LEU H H 6.89 0.098 1 314 32 32 LEU HA H 4.126 0.117 1 315 32 32 LEU HB2 H 1.889 0.01 2 316 32 32 LEU HB3 H 1.561 0.038 2 317 32 32 LEU HG H 1.687 0.031 1 318 32 32 LEU HD1 H 0.82 0.004 2 319 32 32 LEU C C 180.636 0.5 1 320 32 32 LEU CA C 58.09 0.229 1 321 32 32 LEU CB C 41.297 0.04 1 322 32 32 LEU CG C 25.527 0.5 1 323 32 32 LEU CD1 C 23.186 0.5 1 324 32 32 LEU N N 118.368 0.202 1 325 33 33 ILE H H 6.985 0.062 1 326 33 33 ILE HA H 3.697 0.081 1 327 33 33 ILE HB H 1.918 0.055 1 328 33 33 ILE HD1 H 0.714 0.009 1 329 33 33 ILE C C 178.485 0.5 1 330 33 33 ILE CA C 63.884 0.125 1 331 33 33 ILE CB C 37.514 0.117 1 332 33 33 ILE CD1 C 17.105 0.013 1 333 33 33 ILE N N 118.866 0.099 1 334 34 34 ALA H H 8.312 0.079 1 335 34 34 ALA HA H 3.939 0.124 1 336 34 34 ALA HB H 1.598 0.031 1 337 34 34 ALA C C 179.372 0.5 1 338 34 34 ALA CA C 55.233 0.123 1 339 34 34 ALA CB C 18.674 0.008 1 340 34 34 ALA N N 121.16 0.118 1 341 35 35 ASN H H 8.222 0.055 1 342 35 35 ASN HA H 4.586 0.098 1 343 35 35 ASN HB2 H 2.889 0.028 1 344 35 35 ASN HB3 H 2.889 0.028 1 345 35 35 ASN HD22 H 6.979 0.05 2 346 35 35 ASN C C 173.871 0.5 1 347 35 35 ASN CA C 55.695 0.098 1 348 35 35 ASN CB C 38.131 0.186 1 349 35 35 ASN N N 116.166 0.194 1 350 36 36 ALA H H 7.397 0.065 1 351 36 36 ALA HA H 4.28 0.115 1 352 36 36 ALA HB H 1.464 0.025 1 353 36 36 ALA C C 178.507 0.5 1 354 36 36 ALA CA C 54.083 0.109 1 355 36 36 ALA CB C 18.911 0.443 1 356 36 36 ALA N N 121.269 0.075 1 357 37 37 LYS H H 7.371 0.07 1 358 37 37 LYS HA H 4.306 0.027 1 359 37 37 LYS HB2 H 1.788 0.058 1 360 37 37 LYS HB3 H 1.788 0.058 1 361 37 37 LYS HG2 H 1.425 0.019 1 362 37 37 LYS HG3 H 1.425 0.019 1 363 37 37 LYS HE2 H 2.87 0.05 1 364 37 37 LYS HE3 H 2.87 0.05 1 365 37 37 LYS C C 175.401 0.5 1 366 37 37 LYS CA C 56.263 0.057 1 367 37 37 LYS CB C 33.931 0.134 1 368 37 37 LYS CG C 24.883 0.5 1 369 37 37 LYS N N 116.114 0.204 1 370 38 38 THR H H 7.812 0.089 1 371 38 38 THR HA H 4.3 0.051 1 372 38 38 THR HB H 3.98 0.012 1 373 38 38 THR HG2 H 1.227 0.081 1 374 38 38 THR C C 173.139 0.5 1 375 38 38 THR CA C 61.53 0.115 1 376 38 38 THR CB C 69.468 0.486 1 377 38 38 THR CG2 C 21.195 0.5 1 378 38 38 THR N N 113.187 0.398 1 379 39 39 VAL H H 8.091 0.035 1 380 39 39 VAL HA H 4.252 0.056 1 381 39 39 VAL HB H 1.989 0.049 1 382 39 39 VAL HG1 H 0.748 0.05 2 383 39 39 VAL C C 174.869 0.5 1 384 39 39 VAL CA C 62.51 0.085 1 385 39 39 VAL CB C 32.661 0.189 1 386 39 39 VAL N N 122.49 0.314 1 387 40 40 GLU H H 8.479 0.085 1 388 40 40 GLU HA H 4.544 0.033 1 389 40 40 GLU HB2 H 2.195 0.072 2 390 40 40 GLU HB3 H 1.968 0.027 2 391 40 40 GLU C C 174.913 0.5 1 392 40 40 GLU CA C 55.397 0.123 1 393 40 40 GLU CB C 30.497 0.063 1 394 40 40 GLU N N 124.998 0.401 1 395 41 41 GLY H H 7.868 0.067 1 396 41 41 GLY HA2 H 4.095 0.013 2 397 41 41 GLY HA3 H 3.476 0.015 2 398 41 41 GLY C C 174.558 0.5 1 399 41 41 GLY CA C 45.301 0.182 1 400 41 41 GLY N N 107.295 0.56 1 401 42 42 VAL H H 8.087 0.09 1 402 42 42 VAL HA H 4.384 0.023 1 403 42 42 VAL HB H 1.882 0.05 1 404 42 42 VAL HG1 H 1.013 0.091 2 405 42 42 VAL C C 176.399 0.5 1 406 42 42 VAL CA C 62.467 0.223 1 407 42 42 VAL CB C 33.393 0.066 1 408 42 42 VAL CG1 C 20.961 0.5 1 409 42 42 VAL N N 120.789 0.238 1 410 43 43 TRP H H 9.224 0.162 1 411 43 43 TRP HA H 5.248 0.02 1 412 43 43 TRP HB2 H 3.3 0.036 2 413 43 43 TRP HB3 H 3.133 0.045 2 414 43 43 TRP HD1 H 7.289 0.03 1 415 43 43 TRP HE1 H 10.129 0.019 1 416 43 43 TRP HE3 H 7.614 0.109 1 417 43 43 TRP HZ2 H 7.193 0.064 1 418 43 43 TRP HZ3 H 6.569 0.043 1 419 43 43 TRP HH2 H 6.717 0.05 1 420 43 43 TRP C C 176.821 0.5 1 421 43 43 TRP CA C 58.026 0.135 1 422 43 43 TRP CB C 29.775 0.098 1 423 43 43 TRP CD1 C 125.763 0.5 1 424 43 43 TRP CE3 C 120.587 0.5 1 425 43 43 TRP CZ2 C 114.6 0.5 1 426 43 43 TRP CZ3 C 122.827 0.5 1 427 43 43 TRP N N 130.892 0.343 1 428 43 43 TRP NE1 N 130.288 0.026 1 429 44 44 THR H H 9.093 0.06 1 430 44 44 THR HA H 4.802 0.043 1 431 44 44 THR HB H 4.174 0.007 1 432 44 44 THR HG2 H 1.17 0.021 1 433 44 44 THR C C 171.963 0.5 1 434 44 44 THR CA C 60.996 0.089 1 435 44 44 THR CB C 72.649 0.055 1 436 44 44 THR CG2 C 22.073 0.5 1 437 44 44 THR N N 114.739 0.189 1 438 45 45 TYR H H 8.474 0.047 1 439 45 45 TYR HA H 5.004 0.049 1 440 45 45 TYR HB2 H 2.916 0.053 2 441 45 45 TYR HB3 H 2.579 0.09 2 442 45 45 TYR HE1 H 6.357 0.101 1 443 45 45 TYR HE2 H 6.357 0.101 1 444 45 45 TYR C C 173.472 0.5 1 445 45 45 TYR CA C 57.084 0.075 1 446 45 45 TYR CB C 41.234 0.062 1 447 45 45 TYR N N 121.068 0.109 1 448 46 46 LYS H H 7.144 0.066 1 449 46 46 LYS HA H 4.333 0.016 1 450 46 46 LYS HB2 H 1.558 0.044 2 451 46 46 LYS HB3 H 1.287 0.035 2 452 46 46 LYS HE2 H 2.845 0.002 1 453 46 46 LYS HE3 H 2.845 0.002 1 454 46 46 LYS C C 174.847 0.5 1 455 46 46 LYS CA C 53.972 0.037 1 456 46 46 LYS CB C 33.847 0.068 1 457 46 46 LYS CE C 43.325 0.5 1 458 46 46 LYS N N 128.497 0.203 1 459 47 47 ASP H H 8.513 0.065 1 460 47 47 ASP HA H 4.004 0.011 1 461 47 47 ASP HB2 H 2.89 0.04 2 462 47 47 ASP HB3 H 2.46 0.017 2 463 47 47 ASP C C 179.191 0.5 1 464 47 47 ASP CA C 57.428 0.05 1 465 47 47 ASP CB C 42.288 0.5 1 466 47 47 ASP N N 126.4 0.11 1 467 48 48 GLU H H 9.618 0.093 1 468 48 48 GLU HA H 4.073 0.05 1 469 48 48 GLU HB2 H 1.946 0.032 1 470 48 48 GLU HB3 H 1.946 0.032 1 471 48 48 GLU HG2 H 2.31 0.058 1 472 48 48 GLU HG3 H 2.31 0.058 1 473 48 48 GLU C C 176.976 0.5 1 474 48 48 GLU CA C 60.04 0.065 1 475 48 48 GLU CB C 28.657 0.073 1 476 48 48 GLU CG C 36.241 0.5 1 477 48 48 GLU N N 118.126 0.075 1 478 49 49 ILE H H 6.187 0.075 1 479 49 49 ILE HA H 4.619 0.041 1 480 49 49 ILE HB H 2.182 0.029 1 481 49 49 ILE HG2 H 0.823 0.013 1 482 49 49 ILE HD1 H 0.791 0.027 1 483 49 49 ILE C C 175.29 0.5 1 484 49 49 ILE CA C 60.389 0.089 1 485 49 49 ILE CB C 38.341 0.114 1 486 49 49 ILE CG2 C 17.858 0.5 1 487 49 49 ILE CD1 C 12.765 0.5 1 488 49 49 ILE N N 105.335 0.653 1 489 50 50 LYS H H 7.659 0.083 1 490 50 50 LYS HA H 4.173 0.035 1 491 50 50 LYS HB2 H 1.94 0.054 1 492 50 50 LYS HB3 H 1.94 0.054 1 493 50 50 LYS HE2 H 1.256 0.052 1 494 50 50 LYS HE3 H 1.256 0.052 1 495 50 50 LYS C C 174.159 0.5 1 496 50 50 LYS CA C 55.916 0.056 1 497 50 50 LYS CB C 29.349 0.203 1 498 50 50 LYS N N 124.144 0.076 1 499 51 51 THR H H 6.843 0.082 1 500 51 51 THR HA H 5.65 0.035 1 501 51 51 THR HB H 3.464 0.008 1 502 51 51 THR HG2 H 0.96 0.023 1 503 51 51 THR C C 173.405 0.5 1 504 51 51 THR CA C 62.262 0.057 1 505 51 51 THR CB C 73.271 0.032 1 506 51 51 THR CG2 C 20.844 0.5 1 507 51 51 THR N N 109.166 0.388 1 508 52 52 PHE H H 10.025 0.077 1 509 52 52 PHE HA H 5.559 0.054 1 510 52 52 PHE HB2 H 3.146 0.031 2 511 52 52 PHE HB3 H 3.055 0.02 2 512 52 52 PHE HD1 H 7.748 0.016 1 513 52 52 PHE HD2 H 7.748 0.016 1 514 52 52 PHE HE1 H 7.114 0.06 1 515 52 52 PHE HE2 H 7.114 0.06 1 516 52 52 PHE C C 173.627 0.5 1 517 52 52 PHE CA C 57.27 0.027 1 518 52 52 PHE CB C 42.155 0.077 1 519 52 52 PHE CD1 C 131.94 0.5 1 520 52 52 PHE CD2 C 131.94 0.5 1 521 52 52 PHE N N 130.917 0.416 1 522 53 53 THR H H 8.927 0.051 1 523 53 53 THR HA H 5.217 0.096 1 524 53 53 THR HB H 3.797 0.031 1 525 53 53 THR HG2 H 0.991 0.021 1 526 53 53 THR C C 171.586 0.5 1 527 53 53 THR CA C 61.724 0.314 1 528 53 53 THR CB C 70.567 0.416 1 529 53 53 THR CG2 C 20.61 0.5 1 530 53 53 THR N N 117.627 0.188 1 531 54 54 VAL H H 8.302 0.092 1 532 54 54 VAL HA H 4.427 0.085 1 533 54 54 VAL HB H 0.735 0.088 1 534 54 54 VAL HG1 H 0.208 0.025 2 535 54 54 VAL HG2 H -0.63 0.056 2 536 54 54 VAL C C 172.873 0.5 1 537 54 54 VAL CA C 59.619 0.055 1 538 54 54 VAL CB C 32.662 0.107 1 539 54 54 VAL N N 124.587 0.117 1 540 55 55 THR H H 8.229 0.038 1 541 55 55 THR HA H 4.769 0.015 1 542 55 55 THR HB H 3.91 0.046 1 543 55 55 THR HG2 H 1.216 0.016 1 544 55 55 THR C C 173.294 0.5 1 545 55 55 THR CA C 61.698 0.405 1 546 55 55 THR CB C 71.382 0.145 1 547 55 55 THR CG2 C 21.078 0.5 1 548 55 55 THR N N 124.116 0.088 1 549 56 56 GLU H H 7.684 0.063 1 550 56 56 GLU HA H 4.176 0.03 1 551 56 56 GLU HB2 H 1.991 0.026 2 552 56 56 GLU HB3 H 1.887 0.023 2 553 56 56 GLU CA C 58.527 0.05 1 554 56 56 GLU CB C 31.831 0.5 1 555 56 56 GLU N N 131.376 0.376 1 stop_ save_