data_17841 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; GB98-T25I,L20A ; _BMRB_accession_number 17841 _BMRB_flat_file_name bmr17841.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" 299 "13C chemical shifts" 238 "15N chemical shifts" 59 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-02-28 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 17839 GA98 17840 GB98 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-T25I,L20A _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label GB98-T25I,L20A $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 6375.410 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 56 _Mol_residue_sequence ; TTYKLILNLKQAKEEAIKEA VDAGIAEKYFKLIANAKTVE 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 ALA 21 VAL 22 ASP 23 ALA 24 GLY 25 ILE 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 3.89e-28 BMRB 17843 entity 100.00 56 98.21 98.21 4.24e-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 3.89e-28 PDB 2LHE Gb98-T25i,L20a 100.00 56 100.00 100.00 6.57e-29 PDB 2LHG "Gb98-T25i Solution Structure" 100.00 56 98.21 98.21 4.24e-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 $entity . . . . synthetic gene PGB98-T25I,L20A 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 BL21DE3 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 $entity . 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 'data 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_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-T25I,L20A _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 4.103 0.029 1 2 1 1 THR HB H 3.783 0.021 1 3 1 1 THR HG2 H 0.695 0.008 1 4 1 1 THR CA C 62.09 0.272 1 5 1 1 THR CB C 69.395 0.52 1 6 1 1 THR CG2 C 20.965 0.098 1 7 2 2 THR H H 8.893 0.043 1 8 2 2 THR HA H 4.339 0.039 1 9 2 2 THR HB H 3.861 0.053 1 10 2 2 THR HG2 H 1.109 0.031 1 11 2 2 THR C C 172.767 0.5 1 12 2 2 THR CA C 63.395 0.067 1 13 2 2 THR CB C 68.565 0.464 1 14 2 2 THR CG2 C 22.764 0.099 1 15 2 2 THR N N 124.691 0.016 1 16 3 3 TYR H H 8.919 0.056 1 17 3 3 TYR HA H 5.309 0.062 1 18 3 3 TYR HB2 H 3.358 0.015 2 19 3 3 TYR HB3 H 3.199 0.024 2 20 3 3 TYR HD1 H 7.223 0.033 1 21 3 3 TYR HD2 H 7.223 0.033 1 22 3 3 TYR C C 174.699 0.5 1 23 3 3 TYR CA C 57.699 0.242 1 24 3 3 TYR CB C 42.208 0.215 1 25 3 3 TYR N N 127.529 0.2 1 26 4 4 LYS H H 8.945 0.061 1 27 4 4 LYS HA H 5.407 0.034 1 28 4 4 LYS HB2 H 1.948 0.021 2 29 4 4 LYS HB3 H 1.923 0.028 2 30 4 4 LYS HG2 H 1.389 0.032 1 31 4 4 LYS HG3 H 1.389 0.032 1 32 4 4 LYS HE2 H 2.839 0.003 1 33 4 4 LYS HE3 H 2.839 0.003 1 34 4 4 LYS C C 173.089 0.5 1 35 4 4 LYS CA C 54.996 0.231 1 36 4 4 LYS CB C 35.87 0.06 1 37 4 4 LYS CG C 25.435 0.5 1 38 4 4 LYS CD C 28.772 0.5 1 39 4 4 LYS CE C 41.341 0.112 1 40 4 4 LYS N N 121.034 0.2 1 41 5 5 LEU H H 8.844 0.041 1 42 5 5 LEU HA H 5.033 0.043 1 43 5 5 LEU HB2 H 0.899 0.031 2 44 5 5 LEU HB3 H -1.001 0.01 2 45 5 5 LEU HG H 1.553 0.014 1 46 5 5 LEU HD1 H 0.389 0.029 2 47 5 5 LEU HD2 H 0.568 0.017 2 48 5 5 LEU C C 174.919 0.5 1 49 5 5 LEU CA C 52.306 0.342 1 50 5 5 LEU CB C 43.698 0.148 1 51 5 5 LEU CG C 26.84 0.5 1 52 5 5 LEU CD2 C 23.152 0.5 1 53 5 5 LEU N N 126.04 0.2 1 54 6 6 ILE H H 9.002 0.041 1 55 6 6 ILE HA H 4.351 0.048 1 56 6 6 ILE HB H 1.916 0.066 1 57 6 6 ILE HD1 H 0.733 0.007 1 58 6 6 ILE C C 174.538 0.5 1 59 6 6 ILE CA C 60.114 0.4 1 60 6 6 ILE CB C 38.76 0.5 1 61 6 6 ILE CG1 C 26.782 0.5 1 62 6 6 ILE CG2 C 16.888 0.5 1 63 6 6 ILE CD1 C 12.303 0.112 1 64 6 6 ILE N N 126.267 0.2 1 65 7 7 LEU H H 8.803 0.059 1 66 7 7 LEU HA H 4.427 0.047 1 67 7 7 LEU HB2 H 1.631 0.033 2 68 7 7 LEU HB3 H 1.131 0.018 2 69 7 7 LEU HD1 H 0.602 0.028 2 70 7 7 LEU C C 174.348 0.5 1 71 7 7 LEU CA C 53.515 0.241 1 72 7 7 LEU CB C 41.286 0.191 1 73 7 7 LEU CG C 25.611 0.5 1 74 7 7 LEU N N 126.13 0.2 1 75 8 8 ASN H H 8.927 0.031 1 76 8 8 ASN HA H 5.036 0.044 1 77 8 8 ASN HB2 H 2.854 0.027 2 78 8 8 ASN HB3 H 2.524 0.017 2 79 8 8 ASN HD21 H 7.04 0.027 2 80 8 8 ASN HD22 H 6.7 0.019 2 81 8 8 ASN C C 174.523 0.5 1 82 8 8 ASN CA C 51.478 0.44 1 83 8 8 ASN CB C 37.826 0.157 1 84 8 8 ASN N N 125.459 0.2 1 85 8 8 ASN ND2 N 111.608 0.003 1 86 9 9 LEU H H 7.561 0.041 1 87 9 9 LEU HA H 4.627 0.018 1 88 9 9 LEU HB2 H 2.007 0.027 2 89 9 9 LEU HB3 H 1.78 0.015 2 90 9 9 LEU HG H 1.438 0.007 1 91 9 9 LEU HD1 H 0.759 0.022 2 92 9 9 LEU C C 177.304 0.5 1 93 9 9 LEU CA C 53.238 0.305 1 94 9 9 LEU CB C 41.412 0.142 1 95 9 9 LEU CG C 26.196 0.5 1 96 9 9 LEU CD1 C 22.525 0.134 1 97 9 9 LEU N N 121.439 0.023 1 98 10 10 LYS H H 9.118 0.044 1 99 10 10 LYS HA H 3.895 0.019 1 100 10 10 LYS HB2 H 1.76 0.039 1 101 10 10 LYS HB3 H 1.76 0.039 1 102 10 10 LYS HG2 H 1.468 0.022 1 103 10 10 LYS HG3 H 1.468 0.022 1 104 10 10 LYS HE2 H 3.16 0.05 1 105 10 10 LYS HE3 H 3.16 0.05 1 106 10 10 LYS C C 179.513 0.5 1 107 10 10 LYS CA C 59.572 0.235 1 108 10 10 LYS CB C 31.798 0.088 1 109 10 10 LYS CG C 25.26 0.5 1 110 10 10 LYS CD C 28.714 0.5 1 111 10 10 LYS CE C 41.74 0.5 1 112 10 10 LYS N N 120.764 0.2 1 113 11 11 GLN H H 8.502 0.059 1 114 11 11 GLN HA H 4.319 0.011 1 115 11 11 GLN HB2 H 2.192 0.01 2 116 11 11 GLN HB3 H 1.856 0.078 2 117 11 11 GLN HG2 H 2.273 0.017 1 118 11 11 GLN HG3 H 2.273 0.017 1 119 11 11 GLN HE21 H 7.548 0.03 2 120 11 11 GLN HE22 H 6.808 0.05 2 121 11 11 GLN C C 175.431 0.5 1 122 11 11 GLN CA C 55.83 0.29 1 123 11 11 GLN CB C 29.193 0.055 1 124 11 11 GLN CG C 34.089 0.231 1 125 11 11 GLN N N 113.281 0.2 1 126 11 11 GLN NE2 N 112.384 0.003 1 127 12 12 ALA H H 7.012 0.045 1 128 12 12 ALA HA H 4.346 0.032 1 129 12 12 ALA HB H 1.301 0.019 1 130 12 12 ALA C C 174.319 0.5 1 131 12 12 ALA CA C 52.243 0.283 1 132 12 12 ALA CB C 21.442 0.036 1 133 12 12 ALA N N 119.764 0.2 1 134 13 13 LYS H H 8.243 0.048 1 135 13 13 LYS HA H 5.265 0.017 1 136 13 13 LYS HB2 H 1.71 0.049 1 137 13 13 LYS HB3 H 1.71 0.049 1 138 13 13 LYS HG2 H 1.351 0.026 1 139 13 13 LYS HG3 H 1.351 0.026 1 140 13 13 LYS C C 176.367 0.5 1 141 13 13 LYS CA C 55.065 0.193 1 142 13 13 LYS CB C 33.613 0.097 1 143 13 13 LYS CG C 24.557 0.5 1 144 13 13 LYS CD C 28.948 0.5 1 145 13 13 LYS CE C 41.891 0.5 1 146 13 13 LYS N N 120.817 0.02 1 147 14 14 GLU H H 8.546 0.062 1 148 14 14 GLU HA H 4.749 0.03 1 149 14 14 GLU HB2 H 2.036 0.042 2 150 14 14 GLU HB3 H 1.803 0.042 2 151 14 14 GLU HG2 H 2.138 0.05 1 152 14 14 GLU HG3 H 2.138 0.05 1 153 14 14 GLU C C 174.011 0.5 1 154 14 14 GLU CA C 54.677 0.289 1 155 14 14 GLU CB C 34.283 0.391 1 156 14 14 GLU CG C 36.09 0.5 1 157 14 14 GLU N N 123.44 0.025 1 158 15 15 GLU H H 8.597 0.047 1 159 15 15 GLU HA H 5.497 0.028 1 160 15 15 GLU HB2 H 1.931 0.048 1 161 15 15 GLU HB3 H 1.931 0.048 1 162 15 15 GLU HG2 H 2.093 0.055 1 163 15 15 GLU HG3 H 2.093 0.055 1 164 15 15 GLU C C 175.46 0.5 1 165 15 15 GLU CA C 54.509 0.224 1 166 15 15 GLU CB C 34.081 0.148 1 167 15 15 GLU CG C 36.888 0.278 1 168 15 15 GLU N N 119.93 0.2 1 169 16 16 ALA H H 8.985 0.072 1 170 16 16 ALA HA H 4.861 0.009 1 171 16 16 ALA HB H 1.529 0.014 1 172 16 16 ALA C C 174.919 0.5 1 173 16 16 ALA CA C 51.036 0.292 1 174 16 16 ALA CB C 22.555 0.005 1 175 16 16 ALA N N 124.293 0.2 1 176 17 17 ILE H H 8.591 0.059 1 177 17 17 ILE HA H 5.548 0.032 1 178 17 17 ILE HB H 1.858 0.007 1 179 17 17 ILE HG12 H 1.177 0.012 1 180 17 17 ILE HG13 H 1.177 0.012 1 181 17 17 ILE HG2 H 0.964 0.025 1 182 17 17 ILE HD1 H 0.564 0.017 1 183 17 17 ILE C C 175.694 0.5 1 184 17 17 ILE CA C 59.573 0.288 1 185 17 17 ILE CB C 42.149 0.197 1 186 17 17 ILE CG1 C 27.008 0.318 1 187 17 17 ILE CG2 C 17.922 0.01 1 188 17 17 ILE CD1 C 12.727 0.239 1 189 17 17 ILE N N 116.494 0.2 1 190 18 18 LYS H H 9.09 0.039 1 191 18 18 LYS HA H 4.385 0.034 1 192 18 18 LYS HB2 H 1.481 0.066 2 193 18 18 LYS HB3 H 1.294 0.041 2 194 18 18 LYS HG2 H 0.352 0.062 1 195 18 18 LYS HG3 H 0.352 0.062 1 196 18 18 LYS HD2 H 0.941 0.04 1 197 18 18 LYS HD3 H 0.941 0.04 1 198 18 18 LYS C C 173.792 0.5 1 199 18 18 LYS CA C 54.872 0.221 1 200 18 18 LYS CB C 37.071 0.131 1 201 18 18 LYS CG C 23.881 0.147 1 202 18 18 LYS CD C 27.194 0.043 1 203 18 18 LYS N N 123.297 0.016 1 204 19 19 GLU H H 8.763 0.046 1 205 19 19 GLU HA H 5.048 0.047 1 206 19 19 GLU HB2 H 1.883 0.03 1 207 19 19 GLU HB3 H 1.883 0.03 1 208 19 19 GLU HG2 H 2.232 0.036 1 209 19 19 GLU HG3 H 2.232 0.036 1 210 19 19 GLU C C 175.972 0.5 1 211 19 19 GLU CA C 54.989 0.434 1 212 19 19 GLU CB C 29.279 0.096 1 213 19 19 GLU CG C 35.212 0.5 1 214 19 19 GLU N N 129.931 0.2 1 215 20 20 ALA H H 9.331 0.036 1 216 20 20 ALA HA H 4.797 0.006 1 217 20 20 ALA HB H 1.303 0.013 1 218 20 20 ALA C C 177.714 0.5 1 219 20 20 ALA CA C 50.658 0.131 1 220 20 20 ALA CB C 23.421 0.037 1 221 20 20 ALA N N 127.472 0.2 1 222 21 21 VAL H H 8.511 0.046 1 223 21 21 VAL HA H 4.157 0.012 1 224 21 21 VAL HB H 2.145 0.017 1 225 21 21 VAL HG1 H 0.966 0.037 2 226 21 21 VAL C C 176.075 0.5 1 227 21 21 VAL CA C 63.479 0.158 1 228 21 21 VAL CB C 31.962 0.275 1 229 21 21 VAL CG1 C 20.401 0.053 1 230 21 21 VAL N N 115.345 0.2 1 231 22 22 ASP H H 7.085 0.051 1 232 22 22 ASP HA H 4.838 0.023 1 233 22 22 ASP HB2 H 2.894 0.054 1 234 22 22 ASP HB3 H 2.894 0.054 1 235 22 22 ASP C C 174.889 0.5 1 236 22 22 ASP CA C 52.694 0.058 1 237 22 22 ASP CB C 42.898 0.261 1 238 22 22 ASP N N 114.505 0.2 1 239 23 23 ALA H H 8.509 0.039 1 240 23 23 ALA HA H 3.046 0.051 1 241 23 23 ALA HB H 1.189 0.014 1 242 23 23 ALA C C 179.499 0.5 1 243 23 23 ALA CA C 54.523 0.473 1 244 23 23 ALA CB C 17.516 0.16 1 245 23 23 ALA N N 121.563 0.2 1 246 24 24 GLY H H 8.475 0.028 1 247 24 24 GLY HA2 H 3.737 0.02 1 248 24 24 GLY HA3 H 3.737 0.02 1 249 24 24 GLY C C 177.289 0.5 1 250 24 24 GLY CA C 46.771 0.126 1 251 24 24 GLY N N 108.327 0.2 1 252 25 25 ILE H H 7.679 0.062 1 253 25 25 ILE HA H 3.593 0.041 1 254 25 25 ILE HB H 1.71 0.017 1 255 25 25 ILE HG12 H 1.306 0.031 1 256 25 25 ILE HG13 H 1.306 0.031 1 257 25 25 ILE HD1 H 0.809 0.021 1 258 25 25 ILE C C 179.565 0.5 1 259 25 25 ILE CA C 63.226 0.19 1 260 25 25 ILE CB C 37.214 0.027 1 261 25 25 ILE CG1 C 27.535 0.123 1 262 25 25 ILE CG2 C 17.122 0.5 1 263 25 25 ILE CD1 C 11.476 0.116 1 264 25 25 ILE N N 123.383 0.024 1 265 26 26 ALA H H 6.773 0.049 1 266 26 26 ALA HA H 3.211 0.023 1 267 26 26 ALA HB H 0.74 0.019 1 268 26 26 ALA C C 176.923 0.5 1 269 26 26 ALA CA C 55.334 0.292 1 270 26 26 ALA CB C 17.151 0.06 1 271 26 26 ALA N N 121.602 0.2 1 272 27 27 GLU H H 8.453 0.072 1 273 27 27 GLU HA H 2.8 0.012 1 274 27 27 GLU HB2 H 2 0.037 2 275 27 27 GLU HB3 H 1.845 0.03 2 276 27 27 GLU HG2 H 1.627 0.019 1 277 27 27 GLU HG3 H 1.627 0.019 1 278 27 27 GLU C C 177.392 0.5 1 279 27 27 GLU CA C 60.08 0.222 1 280 27 27 GLU CB C 29.227 0.005 1 281 27 27 GLU CG C 35.517 0.063 1 282 27 27 GLU N N 117.669 0.2 1 283 28 28 LYS H H 7.206 0.067 1 284 28 28 LYS HA H 3.635 0.016 1 285 28 28 LYS HB2 H 1.703 0.089 1 286 28 28 LYS HB3 H 1.703 0.089 1 287 28 28 LYS HG2 H 1.319 0.032 1 288 28 28 LYS HG3 H 1.319 0.032 1 289 28 28 LYS HE2 H 2.799 0.05 1 290 28 28 LYS HE3 H 2.799 0.05 1 291 28 28 LYS C C 179.089 0.5 1 292 28 28 LYS CA C 59.669 0.328 1 293 28 28 LYS CB C 32.317 0.145 1 294 28 28 LYS CG C 24.967 0.5 1 295 28 28 LYS CE C 41.769 0.5 1 296 28 28 LYS N N 116.18 0.2 1 297 29 29 TYR H H 6.97 0.063 1 298 29 29 TYR HA H 4.151 0.037 1 299 29 29 TYR HB2 H 2.922 0.011 2 300 29 29 TYR HB3 H 2.647 0.031 2 301 29 29 TYR HD1 H 7.086 0.028 1 302 29 29 TYR HD2 H 7.086 0.028 1 303 29 29 TYR HE1 H 6.583 0.055 1 304 29 29 TYR HE2 H 6.583 0.055 1 305 29 29 TYR C C 177.699 0.5 1 306 29 29 TYR CA C 60.943 0.196 1 307 29 29 TYR CB C 37.999 0.353 1 308 29 29 TYR CE1 C 122.843 0.5 1 309 29 29 TYR CE2 C 122.843 0.5 1 310 29 29 TYR N N 119.446 0.203 1 311 30 30 PHE H H 8.697 0.065 1 312 30 30 PHE HA H 4.484 0.033 1 313 30 30 PHE HB2 H 3.293 0.025 2 314 30 30 PHE HB3 H 2.925 0.024 2 315 30 30 PHE HD1 H 6.843 0.023 3 316 30 30 PHE HD2 H 6.757 0.071 3 317 30 30 PHE HE1 H 7.223 0.053 1 318 30 30 PHE HE2 H 7.223 0.053 1 319 30 30 PHE C C 178.665 0.5 1 320 30 30 PHE CA C 57.095 0.308 1 321 30 30 PHE CB C 37.691 0.141 1 322 30 30 PHE CD1 C 133.339 0.5 1 323 30 30 PHE CD2 C 133.339 0.5 1 324 30 30 PHE CE1 C 131.304 0.5 1 325 30 30 PHE CE2 C 131.304 0.5 1 326 30 30 PHE N N 118.833 0.2 1 327 31 31 LYS H H 8.823 0.043 1 328 31 31 LYS HA H 4.023 0.038 1 329 31 31 LYS HB2 H 1.668 0.057 2 330 31 31 LYS HB3 H 1.539 0.012 2 331 31 31 LYS HG2 H 1.048 0.012 1 332 31 31 LYS HG3 H 1.048 0.012 1 333 31 31 LYS C C 178.943 0.5 1 334 31 31 LYS CA C 59.745 0.231 1 335 31 31 LYS CB C 31.669 0.12 1 336 31 31 LYS CG C 25.435 0.5 1 337 31 31 LYS CD C 28.772 0.5 1 338 31 31 LYS CE C 41.535 0.5 1 339 31 31 LYS N N 121.569 0.2 1 340 32 32 LEU H H 7.066 0.058 1 341 32 32 LEU HA H 4.059 0.052 1 342 32 32 LEU HB2 H 1.854 0.009 2 343 32 32 LEU HB3 H 1.491 0.049 2 344 32 32 LEU HG H 1.747 0.058 1 345 32 32 LEU HD1 H 0.805 0.011 2 346 32 32 LEU C C 180.904 0.5 1 347 32 32 LEU CA C 57.861 0.136 1 348 32 32 LEU CB C 41.272 0.039 1 349 32 32 LEU CG C 25.143 0.5 1 350 32 32 LEU CD1 C 23.104 0.142 1 351 32 32 LEU N N 118.752 0.2 1 352 33 33 ILE H H 7.246 0.041 1 353 33 33 ILE HA H 3.746 0.023 1 354 33 33 ILE HB H 1.912 0.041 1 355 33 33 ILE HD1 H 0.713 0.011 1 356 33 33 ILE C C 178.767 0.5 1 357 33 33 ILE CA C 63.749 0.18 1 358 33 33 ILE CB C 37.561 0.051 1 359 33 33 ILE CG1 C 27.309 0.5 1 360 33 33 ILE CD1 C 16.986 0.192 1 361 33 33 ILE N N 118.948 0.2 1 362 34 34 ALA H H 8.489 0.049 1 363 34 34 ALA HA H 3.853 0.044 1 364 34 34 ALA HB H 1.569 0.02 1 365 34 34 ALA C C 179.674 0.5 1 366 34 34 ALA CA C 55.064 0.145 1 367 34 34 ALA CB C 18.662 0.027 1 368 34 34 ALA N N 121.262 0.2 1 369 35 35 ASN H H 8.4 0.003 1 370 35 35 ASN HA H 4.564 0.059 1 371 35 35 ASN HB2 H 2.904 0.022 1 372 35 35 ASN HB3 H 2.904 0.022 1 373 35 35 ASN HD21 H 7.563 0.05 2 374 35 35 ASN HD22 H 6.789 0.005 2 375 35 35 ASN CA C 55.298 0.271 1 376 35 35 ASN CB C 38.224 0.5 1 377 35 35 ASN N N 116.229 0.2 1 378 35 35 ASN ND2 N 110.991 0.002 1 379 36 36 ALA H H 7.513 0.06 1 380 36 36 ALA HA H 4.215 0.02 1 381 36 36 ALA HB H 1.458 0.029 1 382 36 36 ALA C C 178.811 0.5 1 383 36 36 ALA CA C 53.755 0.306 1 384 36 36 ALA CB C 19.006 0.378 1 385 36 36 ALA N N 120.518 0.2 1 386 37 37 LYS H H 7.515 0.03 1 387 37 37 LYS HA H 4.329 0.018 1 388 37 37 LYS HB2 H 1.819 0.069 1 389 37 37 LYS HB3 H 1.819 0.069 1 390 37 37 LYS HG2 H 1.411 0.013 1 391 37 37 LYS HG3 H 1.411 0.013 1 392 37 37 LYS C C 175.87 0.5 1 393 37 37 LYS CA C 56.065 0.268 1 394 37 37 LYS CB C 33.971 0.095 1 395 37 37 LYS CG C 24.85 0.5 1 396 37 37 LYS CD C 28.831 0.5 1 397 37 37 LYS CE C 41.418 0.5 1 398 37 37 LYS N N 116.281 0.141 1 399 38 38 THR H H 7.989 0.051 1 400 38 38 THR HA H 4.266 0.06 1 401 38 38 THR HB H 4.062 0.023 1 402 38 38 THR HG2 H 1.308 0.003 1 403 38 38 THR CA C 61.281 0.295 1 404 38 38 THR CB C 69.124 0.5 1 405 38 38 THR CG2 C 21.195 0.5 1 406 38 38 THR N N 113.67 0.2 1 407 39 39 VAL H H 8.276 0.061 1 408 39 39 VAL HA H 4.244 0.04 1 409 39 39 VAL HB H 2.041 0.003 1 410 39 39 VAL CA C 62.307 0.248 1 411 39 39 VAL CB C 32.795 0.5 1 412 39 39 VAL N N 120.752 0.2 1 413 40 40 GLU H H 8.634 0.069 1 414 40 40 GLU HA H 4.559 0.032 1 415 40 40 GLU HB2 H 2.141 0.042 2 416 40 40 GLU HB3 H 1.96 0.043 2 417 40 40 GLU HG2 H 2.211 0.05 1 418 40 40 GLU HG3 H 2.211 0.05 1 419 40 40 GLU C C 175.489 0.5 1 420 40 40 GLU CA C 55.265 0.312 1 421 40 40 GLU CB C 30.554 0.239 1 422 40 40 GLU CG C 35.915 0.5 1 423 40 40 GLU N N 124.272 0.196 1 424 41 41 GLY H H 8.073 0.039 1 425 41 41 GLY HA2 H 4.105 0.051 2 426 41 41 GLY HA3 H 3.466 0.086 2 427 41 41 GLY C C 172.197 0.5 1 428 41 41 GLY CA C 45.12 0.231 1 429 41 41 GLY N N 107.742 0.2 1 430 42 42 VAL H H 8.181 0.158 1 431 42 42 VAL HA H 4.362 0.031 1 432 42 42 VAL HB H 1.956 0.018 1 433 42 42 VAL HG1 H 1.026 0.032 2 434 42 42 VAL C C 176.821 0.5 1 435 42 42 VAL CA C 62.184 0.275 1 436 42 42 VAL CB C 33.141 0.428 1 437 42 42 VAL CG1 C 20.969 0.012 1 438 42 42 VAL N N 120.317 0.019 1 439 43 43 TRP H H 9.414 0.043 1 440 43 43 TRP HA H 5.254 0.025 1 441 43 43 TRP HB2 H 3.281 0.05 2 442 43 43 TRP HB3 H 3.112 0.03 2 443 43 43 TRP HD1 H 7.316 0.033 1 444 43 43 TRP HE1 H 10.349 0.07 1 445 43 43 TRP HE3 H 7.613 0.018 1 446 43 43 TRP HZ2 H 7.205 0.026 1 447 43 43 TRP HZ3 H 6.533 0.04 1 448 43 43 TRP C C 177.172 0.5 1 449 43 43 TRP CA C 57.71 0.268 1 450 43 43 TRP CB C 29.747 0.058 1 451 43 43 TRP CD1 C 126.349 0.5 1 452 43 43 TRP CE3 C 120.096 0.081 1 453 43 43 TRP CZ2 C 114.456 0.5 1 454 43 43 TRP N N 131.015 0.003 1 455 43 43 TRP NE1 N 130.666 0.016 1 456 44 44 THR H H 9.29 0.02 1 457 44 44 THR HA H 4.78 0.029 1 458 44 44 THR HB H 4.184 0.017 1 459 44 44 THR HG2 H 1.167 0.025 1 460 44 44 THR C C 172.782 0.5 1 461 44 44 THR CA C 60.632 0.362 1 462 44 44 THR CB C 72.47 0.422 1 463 44 44 THR CG2 C 22.035 0.065 1 464 44 44 THR N N 114.88 0.2 1 465 45 45 TYR H H 8.683 0.054 1 466 45 45 TYR HA H 5.019 0.035 1 467 45 45 TYR HB2 H 2.955 0.024 2 468 45 45 TYR HB3 H 2.532 0.014 2 469 45 45 TYR HD1 H 7.168 0.017 1 470 45 45 TYR HD2 H 7.168 0.017 1 471 45 45 TYR HE1 H 6.345 0.048 1 472 45 45 TYR HE2 H 6.345 0.048 1 473 45 45 TYR C C 173.938 0.5 1 474 45 45 TYR CA C 56.66 0.028 1 475 45 45 TYR CB C 41.092 0.335 1 476 45 45 TYR N N 121.269 0.2 1 477 46 46 LYS H H 7.335 0.048 1 478 46 46 LYS HA H 4.329 0.009 1 479 46 46 LYS HB2 H 1.595 0.027 2 480 46 46 LYS HB3 H 1.316 0.035 2 481 46 46 LYS HG2 H 0.879 0.05 1 482 46 46 LYS HG3 H 0.879 0.05 1 483 46 46 LYS HE2 H 2.877 0.023 2 484 46 46 LYS HE3 H 2.504 0.05 2 485 46 46 LYS C C 175.46 0.5 1 486 46 46 LYS CA C 53.937 0.38 1 487 46 46 LYS CB C 33.854 0.085 1 488 46 46 LYS CG C 24.674 0.5 1 489 46 46 LYS CD C 29.007 0.5 1 490 46 46 LYS CE C 41.418 0.5 1 491 46 46 LYS N N 128.474 0.2 1 492 47 47 ASP H H 8.756 0.045 1 493 47 47 ASP HA H 4.007 0.003 1 494 47 47 ASP HB2 H 2.882 0.025 2 495 47 47 ASP HB3 H 2.43 0.024 2 496 47 47 ASP C C 179.557 0.5 1 497 47 47 ASP CA C 57.247 0.281 1 498 47 47 ASP CB C 42.242 0.138 1 499 47 47 ASP N N 126.611 0.2 1 500 48 48 GLU H H 9.789 0.024 1 501 48 48 GLU HA H 4.068 0.038 1 502 48 48 GLU HB2 H 1.954 0.023 1 503 48 48 GLU HB3 H 1.954 0.023 1 504 48 48 GLU HG2 H 2.298 0.044 1 505 48 48 GLU HG3 H 2.298 0.044 1 506 48 48 GLU C C 177.392 0.5 1 507 48 48 GLU CA C 59.787 0.237 1 508 48 48 GLU CB C 28.749 0.1 1 509 48 48 GLU CG C 36.16 0.141 1 510 48 48 GLU N N 118.38 0.002 1 511 49 49 ILE H H 6.363 0.054 1 512 49 49 ILE HA H 4.582 0.025 1 513 49 49 ILE HB H 2.19 0.008 1 514 49 49 ILE HG2 H 0.828 0.026 1 515 49 49 ILE HD1 H 0.801 0.011 1 516 49 49 ILE C C 175.943 0.5 1 517 49 49 ILE CA C 60.145 0.249 1 518 49 49 ILE CB C 38.108 0.483 1 519 49 49 ILE CG1 C 26.782 0.5 1 520 49 49 ILE CG2 C 17.843 0.034 1 521 49 49 ILE CD1 C 12.778 0.029 1 522 49 49 ILE N N 105.619 0.2 1 523 50 50 LYS H H 7.842 0.039 1 524 50 50 LYS HA H 4.214 0.032 1 525 50 50 LYS HB2 H 1.923 0.034 1 526 50 50 LYS HB3 H 1.923 0.034 1 527 50 50 LYS HG2 H 1.144 0.017 1 528 50 50 LYS HG3 H 1.144 0.017 1 529 50 50 LYS C C 174.904 0.5 1 530 50 50 LYS CA C 55.77 0.328 1 531 50 50 LYS CB C 29.234 0.004 1 532 50 50 LYS CG C 23.738 0.5 1 533 50 50 LYS CD C 27.601 0.5 1 534 50 50 LYS CE C 42.237 0.5 1 535 50 50 LYS N N 124.337 0.016 1 536 51 51 THR H H 7.018 0.043 1 537 51 51 THR HA H 5.672 0.088 1 538 51 51 THR HB H 3.463 0.009 1 539 51 51 THR HG2 H 0.966 0.016 1 540 51 51 THR C C 173.909 0.5 1 541 51 51 THR CA C 62.09 0.22 1 542 51 51 THR CB C 73.029 0.438 1 543 51 51 THR CG2 C 20.657 0.264 1 544 51 51 THR N N 109.49 0.2 1 545 52 52 PHE H H 10.23 0.029 1 546 52 52 PHE HA H 5.573 0.023 1 547 52 52 PHE HB2 H 3.188 0.029 2 548 52 52 PHE HB3 H 3.09 0.075 2 549 52 52 PHE HD1 H 7.811 0.021 1 550 52 52 PHE HD2 H 7.811 0.021 1 551 52 52 PHE HE1 H 7.126 0.065 1 552 52 52 PHE HE2 H 7.126 0.065 1 553 52 52 PHE C C 174.231 0.5 1 554 52 52 PHE CA C 57.059 0.315 1 555 52 52 PHE CB C 42.1 0.129 1 556 52 52 PHE CD1 C 132.607 0.5 1 557 52 52 PHE CD2 C 132.607 0.5 1 558 52 52 PHE CE1 C 131 0.5 1 559 52 52 PHE CE2 C 131 0.5 1 560 52 52 PHE N N 130.891 0.2 1 561 53 53 THR H H 9.127 0.032 1 562 53 53 THR HA H 5.175 0.027 1 563 53 53 THR HB H 3.792 0.017 1 564 53 53 THR HG2 H 0.988 0.016 1 565 53 53 THR C C 172.402 0.5 1 566 53 53 THR CA C 61.362 0.174 1 567 53 53 THR CB C 70.678 0.449 1 568 53 53 THR CG2 C 20.593 0.017 1 569 53 53 THR N N 118.169 0.2 1 570 54 54 VAL H H 8.492 0.055 1 571 54 54 VAL HA H 4.444 0.023 1 572 54 54 VAL HB H 0.639 0.036 1 573 54 54 VAL HG1 H 0.196 0.043 2 574 54 54 VAL HG2 H -0.688 0.012 2 575 54 54 VAL C C 173.821 0.5 1 576 54 54 VAL CA C 59.469 0.334 1 577 54 54 VAL CB C 32.849 0.296 1 578 54 54 VAL CG1 C 19.678 0.007 1 579 54 54 VAL CG2 C 19.679 0.5 1 580 54 54 VAL N N 124.916 0.2 1 581 55 55 THR H H 8.302 0.036 1 582 55 55 THR HA H 4.827 0.056 1 583 55 55 THR HB H 3.914 0.018 1 584 55 55 THR HG2 H 1.223 0.023 1 585 55 55 THR C C 173.806 0.5 1 586 55 55 THR CA C 60.881 0.028 1 587 55 55 THR CB C 71.267 0.495 1 588 55 55 THR CG2 C 21.026 0.09 1 589 55 55 THR N N 122.431 0.2 1 590 56 56 GLU H H 7.844 0.028 1 591 56 56 GLU HA H 4.174 0.042 1 592 56 56 GLU HB2 H 1.987 0.03 2 593 56 56 GLU HB3 H 1.91 0.035 2 594 56 56 GLU CA C 58.437 0.266 1 595 56 56 GLU CB C 31.831 0.5 1 596 56 56 GLU N N 131.438 0.083 1 stop_ save_