data_16117 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structures of GA95 and GB95, two designed proteins with 95% sequence identity but different folds and functions ; _BMRB_accession_number 16117 _BMRB_flat_file_name bmr16117.str _Entry_type original _Submission_date 2009-01-12 _Accession_date 2009-01-12 _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 Alexander Patrick . . 3 Chen Yihong . . 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" 292 "13C chemical shifts" 242 "15N chemical shifts" 59 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-01-25 update BMRB 'complete entry citation' 2010-01-12 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 6945 GaWT 7280 GbWT 15535 Ga88 15537 Gb88 16116 Ga95 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'De novo structure generation using chemical shifts for proteins with high-sequence identity but different folds.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19998407 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shen Yang . . 2 Bryan Philip N. . 3 He Yanan . . 4 Orban John . . 5 Baker David . . 6 Bax Ad . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_name_full 'Protein science : a publication of the Protein Society' _Journal_volume 19 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 349 _Page_last 356 _Year 2009 _Details . loop_ _Keyword evolution folding nmr 'protein design' 'protein structure' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Gb95 _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 6317.434 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 56 _Mol_residue_sequence ; TTYKLILNLKQAKEEAIKEA 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 ALA 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 17840 GB98 100.00 56 98.21 98.21 4.53e-28 BMRB 17841 entity 100.00 56 98.21 98.21 3.89e-28 PDB 2KDM "Nmr Structures Of Ga95 And Gb95, Two Designed Proteins With 95% Sequence Identity But Different Folds And Functions" 100.00 56 100.00 100.00 6.72e-29 PDB 2LHD "Gb98 Solution Structure" 100.00 56 98.21 98.21 4.53e-28 PDB 2LHE Gb98-T25i,L20a 100.00 56 98.21 98.21 3.89e-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 $entity . . . . . . 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 'over expression in E. Coli' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Gb95 _Saveframe_category sample _Sample_type solution _Details '0.15~0.3 mM Gb95 protein + pH7.2 100 mM potassium phosphate + 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.15-0.3 mM '[U-100% 13C; U-100% 15N]' 'potassium phosphate pH 7.2' 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details 'simulated annealing' save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 2.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version n/a loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details 'with a z-axis gradient 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 $Gb95 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $Gb95 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $Gb95 save_ save_3D_HBHA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $Gb95 save_ save_3D_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $Gb95 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $Gb95 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $Gb95 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $Gb95 save_ save_3D_1H-13C_NOESY(aliphatic)_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY(aliphatic)' _Sample_label $Gb95 save_ save_3D_1H-13C_NOESY(aromatic)_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY(aromatic)' _Sample_label $Gb95 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 293 0.1 K pH 7.2 0.1 pH pressure 1 . atm 'ionic strength' 100 1 mM 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 . 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 HNCACB' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D C(CO)NH' '3D HNCO' '3D 1H-15N NOESY' '3D 1H-13C NOESY(aliphatic)' '3D 1H-13C NOESY(aromatic)' stop_ loop_ _Sample_label $Gb95 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 THR HA H 4.205 0.001 1 2 1 1 THR HB H 3.928 0.022 1 3 1 1 THR HG2 H 0.935 0.073 1 4 1 1 THR CA C 62.469 0.5 1 5 1 1 THR CB C 69.915 0.5 1 6 1 1 THR CG2 C 21.019 0.5 1 7 2 2 THR H H 8.931 0.022 1 8 2 2 THR HA H 4.504 0.005 1 9 2 2 THR HB H 4.07 0.098 1 10 2 2 THR HG2 H 1.262 0.045 1 11 2 2 THR C C 172.828 0.5 1 12 2 2 THR CA C 63.506 0.083 1 13 2 2 THR CB C 68.833 0.042 1 14 2 2 THR CG2 C 22.834 0.5 1 15 2 2 THR N N 124.414 0.03 1 16 3 3 TYR H H 9.041 0.019 1 17 3 3 TYR HA H 5.453 0.01 1 18 3 3 TYR HB2 H 3.485 0.019 2 19 3 3 TYR HB3 H 3.319 0.036 2 20 3 3 TYR HD1 H 7.315 0.037 1 21 3 3 TYR HD2 H 7.315 0.037 1 22 3 3 TYR C C 174.672 0.5 1 23 3 3 TYR CA C 57.886 0.027 1 24 3 3 TYR CB C 42.295 0.052 1 25 3 3 TYR CD1 C 132.733 0.5 1 26 3 3 TYR CD2 C 132.733 0.5 1 27 3 3 TYR N N 127.469 0.029 1 28 4 4 LYS H H 9.046 0.014 1 29 4 4 LYS HA H 5.547 0.017 1 30 4 4 LYS HB2 H 2.075 0.019 2 31 4 4 LYS HB3 H 2.011 0.008 2 32 4 4 LYS HE2 H 2.966 0.003 1 33 4 4 LYS HE3 H 2.966 0.003 1 34 4 4 LYS HG2 H 1.531 0.033 1 35 4 4 LYS HG3 H 1.531 0.033 1 36 4 4 LYS C C 173.092 0.5 1 37 4 4 LYS CA C 55.112 0.039 1 38 4 4 LYS CB C 35.889 0.034 1 39 4 4 LYS CD C 30.328 0.5 1 40 4 4 LYS CE C 41.276 0.5 1 41 4 4 LYS CG C 25.703 0.5 1 42 4 4 LYS N N 121.164 0.017 1 43 5 5 LEU H H 9.017 0.041 1 44 5 5 LEU HA H 5.095 0.025 1 45 5 5 LEU HB2 H 1.049 0.023 2 46 5 5 LEU HB3 H -0.842 0.016 2 47 5 5 LEU HD1 H 0.379 0.003 2 48 5 5 LEU HD2 H 0.632 0.017 2 49 5 5 LEU HG H 1.612 0.014 1 50 5 5 LEU C C 174.914 0.5 1 51 5 5 LEU CA C 52.648 0.041 1 52 5 5 LEU CB C 43.729 0.071 1 53 5 5 LEU CD2 C 24.064 0.5 1 54 5 5 LEU CG C 25.586 0.5 1 55 5 5 LEU N N 126.371 0.045 1 56 6 6 ILE H H 9.129 0.02 1 57 6 6 ILE HA H 4.502 0.018 1 58 6 6 ILE HB H 1.988 0.009 1 59 6 6 ILE HD1 H 0.859 0.005 1 60 6 6 ILE C C 174.654 0.5 1 61 6 6 ILE CA C 60.366 0.043 1 62 6 6 ILE CB C 38.76 0.013 1 63 6 6 ILE CD1 C 12.238 0.5 1 64 6 6 ILE CG1 C 27.049 0.5 1 65 6 6 ILE CG2 C 16.921 0.5 1 66 6 6 ILE N N 126.264 0.027 1 67 7 7 LEU H H 8.956 0.039 1 68 7 7 LEU HA H 4.57 0.027 1 69 7 7 LEU HB2 H 1.761 0.033 2 70 7 7 LEU HB3 H 1.27 0.021 2 71 7 7 LEU HD1 H 0.728 0.037 2 72 7 7 LEU C C 174.493 0.5 1 73 7 7 LEU CA C 53.644 0.037 1 74 7 7 LEU CB C 41.339 0.01 1 75 7 7 LEU CD1 C 24.649 0.5 1 76 7 7 LEU CG C 26.171 0.5 1 77 7 7 LEU N N 126.422 0.028 1 78 8 8 ASN H H 9.065 0.025 1 79 8 8 ASN HA H 5.181 0.014 1 80 8 8 ASN HB2 H 3.006 0.025 2 81 8 8 ASN HB3 H 2.666 0.02 2 82 8 8 ASN HD21 H 7.137 0.041 2 83 8 8 ASN HD22 H 6.808 0.001 2 84 8 8 ASN C C 174.434 0.5 1 85 8 8 ASN CA C 51.851 0.025 1 86 8 8 ASN CB C 37.869 0.012 1 87 8 8 ASN N N 125.633 0.028 1 88 8 8 ASN ND2 N 111.47 0.013 1 89 9 9 LEU H H 7.72 0.028 1 90 9 9 LEU HA H 4.754 0.026 1 91 9 9 LEU HB2 H 2.105 0.029 2 92 9 9 LEU HB3 H 1.881 0.06 2 93 9 9 LEU HD1 H 0.891 0.016 2 94 9 9 LEU HG H 1.573 0.011 1 95 9 9 LEU C C 177.207 0.5 1 96 9 9 LEU CA C 53.431 0.025 1 97 9 9 LEU CB C 41.451 0.03 1 98 9 9 LEU CD1 C 22.659 0.5 1 99 9 9 LEU CG C 26.054 0.5 1 100 9 9 LEU N N 121.516 0.01 1 101 10 10 LYS H H 9.251 0.028 1 102 10 10 LYS HA H 4.034 0.024 1 103 10 10 LYS HB2 H 1.897 0.034 1 104 10 10 LYS HB3 H 1.897 0.034 1 105 10 10 LYS HE2 H 3.23 0.025 1 106 10 10 LYS HE3 H 3.23 0.025 1 107 10 10 LYS HG2 H 1.58 0.048 1 108 10 10 LYS HG3 H 1.58 0.048 1 109 10 10 LYS C C 179.205 0.5 1 110 10 10 LYS CA C 59.72 0.028 1 111 10 10 LYS CB C 31.834 0.012 1 112 10 10 LYS CE C 40.983 0.5 1 113 10 10 LYS CG C 26.054 0.5 1 114 10 10 LYS N N 120.915 0.024 1 115 11 11 GLN H H 8.566 0.031 1 116 11 11 GLN HA H 4.447 0.006 1 117 11 11 GLN HB2 H 2.333 0.028 2 118 11 11 GLN HB3 H 2.026 0.015 2 119 11 11 GLN HE21 H 7.637 0.048 2 120 11 11 GLN HE22 H 6.918 0.004 2 121 11 11 GLN HG2 H 2.405 0.022 1 122 11 11 GLN HG3 H 2.405 0.022 1 123 11 11 GLN C C 175.378 0.5 1 124 11 11 GLN CA C 56.019 0.02 1 125 11 11 GLN CB C 29.175 0.024 1 126 11 11 GLN CG C 34.192 0.5 1 127 11 11 GLN N N 113.391 0.016 1 128 11 11 GLN NE2 N 112.169 0.029 1 129 12 12 ALA H H 7.186 0.026 1 130 12 12 ALA HA H 4.506 0.01 1 131 12 12 ALA HB H 1.439 0.027 1 132 12 12 ALA C C 174.369 0.5 1 133 12 12 ALA CA C 52.485 0.038 1 134 12 12 ALA CB C 21.424 0.026 1 135 12 12 ALA N N 120.106 0.005 1 136 13 13 LYS H H 8.298 0.033 1 137 13 13 LYS HA H 5.392 0.009 1 138 13 13 LYS HB2 H 1.83 0.052 1 139 13 13 LYS HB3 H 1.83 0.052 1 140 13 13 LYS HG2 H 1.493 0.037 1 141 13 13 LYS HG3 H 1.493 0.037 1 142 13 13 LYS C C 176.285 0.5 1 143 13 13 LYS CA C 55.138 0.039 1 144 13 13 LYS CB C 33.656 0.015 1 145 13 13 LYS CD C 29.625 0.5 1 146 13 13 LYS CE C 43.208 0.5 1 147 13 13 LYS CG C 24.591 0.5 1 148 13 13 LYS N N 120.804 0.022 1 149 14 14 GLU H H 8.64 0.023 1 150 14 14 GLU HA H 4.879 0.031 1 151 14 14 GLU HB2 H 2.177 0.05 2 152 14 14 GLU HB3 H 1.938 0.024 2 153 14 14 GLU HG2 H 2.28 0.05 1 154 14 14 GLU HG3 H 2.28 0.05 1 155 14 14 GLU C C 174.032 0.5 1 156 14 14 GLU CA C 54.909 0.025 1 157 14 14 GLU CB C 34.407 0.08 1 158 14 14 GLU CG C 36.709 0.5 1 159 14 14 GLU N N 123.45 0.026 1 160 15 15 GLU H H 8.642 0.024 1 161 15 15 GLU HA H 5.631 0.019 1 162 15 15 GLU HB2 H 2.068 0.033 1 163 15 15 GLU HB3 H 2.068 0.033 1 164 15 15 GLU HG2 H 2.218 0.051 1 165 15 15 GLU HG3 H 2.218 0.051 1 166 15 15 GLU C C 175.503 0.5 1 167 15 15 GLU CA C 54.638 0.028 1 168 15 15 GLU CB C 34.147 0.012 1 169 15 15 GLU CG C 37.002 0.5 1 170 15 15 GLU N N 120.056 0.023 1 171 16 16 ALA H H 9.166 0.029 1 172 16 16 ALA HA H 4.981 0.037 1 173 16 16 ALA HB H 1.642 0.006 1 174 16 16 ALA C C 175.027 0.5 1 175 16 16 ALA CA C 51.324 0.034 1 176 16 16 ALA CB C 22.552 0.013 1 177 16 16 ALA N N 124.648 0.006 1 178 17 17 ILE H H 8.645 0.028 1 179 17 17 ILE HA H 5.672 0.027 1 180 17 17 ILE HB H 1.987 0.01 1 181 17 17 ILE HD1 H 0.7 0.029 1 182 17 17 ILE HG12 H 1.317 0.018 1 183 17 17 ILE HG13 H 1.317 0.018 1 184 17 17 ILE HG2 H 1.083 0.027 1 185 17 17 ILE C C 175.737 0.5 1 186 17 17 ILE CA C 59.733 0.036 1 187 17 17 ILE CB C 42.219 0.012 1 188 17 17 ILE CD1 C 12.589 0.5 1 189 17 17 ILE CG1 C 27.167 0.5 1 190 17 17 ILE CG2 C 17.917 0.5 1 191 17 17 ILE N N 116.684 0.017 1 192 18 18 LYS H H 9.243 0.025 1 193 18 18 LYS HA H 4.548 0.016 1 194 18 18 LYS HB2 H 1.626 0.047 2 195 18 18 LYS HB3 H 1.467 0.022 2 196 18 18 LYS HD2 H 1.072 0.056 1 197 18 18 LYS HD3 H 1.072 0.056 1 198 18 18 LYS HG2 H 0.548 0.037 1 199 18 18 LYS HG3 H 0.548 0.037 1 200 18 18 LYS C C 174.039 0.5 1 201 18 18 LYS CA C 54.956 0.006 1 202 18 18 LYS CB C 37.101 0.018 1 203 18 18 LYS CD C 27.225 0.5 1 204 18 18 LYS CE C 42.622 0.5 1 205 18 18 LYS CG C 23.83 0.5 1 206 18 18 LYS N N 123.578 0.024 1 207 19 19 GLU H H 8.812 0.013 1 208 19 19 GLU HA H 5.184 0.017 1 209 19 19 GLU HB2 H 2.012 0.024 1 210 19 19 GLU HB3 H 2.012 0.024 1 211 19 19 GLU C C 175.912 0.5 1 212 19 19 GLU CA C 55.34 0.027 1 213 19 19 GLU CB C 29.224 0.039 1 214 19 19 GLU CG C 35.597 0.5 1 215 19 19 GLU N N 129.72 0.012 1 216 20 20 ALA H H 9.425 0.02 1 217 20 20 ALA HA H 4.935 0.003 1 218 20 20 ALA HB H 1.428 0.017 1 219 20 20 ALA C C 177.376 0.5 1 220 20 20 ALA CA C 51.128 0.091 1 221 20 20 ALA CB C 23.405 0.041 1 222 20 20 ALA N N 127.622 0.056 1 223 21 21 VAL H H 8.62 0.026 1 224 21 21 VAL HA H 4.262 0.032 1 225 21 21 VAL HB H 2.307 0.013 1 226 21 21 VAL HG1 H 1.11 0.001 2 227 21 21 VAL C C 175.539 0.5 1 228 21 21 VAL CA C 63.598 0.054 1 229 21 21 VAL CB C 31.839 0.029 1 230 21 21 VAL CG1 C 20.376 0.5 1 231 21 21 VAL N N 115.529 0.006 1 232 22 22 ASP H H 7.405 0.021 1 233 22 22 ASP HA H 4.946 0.003 1 234 22 22 ASP HB2 H 3.079 0.02 1 235 22 22 ASP HB3 H 3.079 0.02 1 236 22 22 ASP C C 174.734 0.5 1 237 22 22 ASP CA C 52.601 0.072 1 238 22 22 ASP CB C 42.748 0.063 1 239 22 22 ASP N N 115.513 0.022 1 240 23 23 ALA H H 8.614 0.019 1 241 23 23 ALA HA H 3.294 0.035 1 242 23 23 ALA HB H 1.309 0.014 1 243 23 23 ALA C C 179.849 0.5 1 244 23 23 ALA CA C 54.858 0.039 1 245 23 23 ALA CB C 17.424 0.039 1 246 23 23 ALA N N 121.829 0.035 1 247 24 24 GLY H H 8.555 0.017 1 248 24 24 GLY HA2 H 3.851 0.014 1 249 24 24 GLY HA3 H 3.851 0.014 1 250 24 24 GLY C C 177.142 0.5 1 251 24 24 GLY CA C 46.839 0.012 1 252 24 24 GLY N N 106.435 0.004 1 253 25 25 THR H H 8.241 0.028 1 254 25 25 THR HA H 4.063 0.024 1 255 25 25 THR HB H 3.852 0.012 1 256 25 25 THR HG2 H 1.301 0.013 1 257 25 25 THR C C 177.054 0.5 1 258 25 25 THR CA C 66.635 0.5 1 259 25 25 THR CB C 68.068 0.082 1 260 25 25 THR CG2 C 21.488 0.5 1 261 25 25 THR N N 119.981 0.001 1 262 26 26 ALA H H 7.1 0.023 1 263 26 26 ALA HA H 3.364 0.022 1 264 26 26 ALA HB H 0.887 0.016 1 265 26 26 ALA C C 177.098 0.5 1 266 26 26 ALA CA C 55.502 0.026 1 267 26 26 ALA CB C 17.127 0.028 1 268 26 26 ALA N N 124.535 0.005 1 269 27 27 GLU H H 8.739 0.037 1 270 27 27 GLU HA H 2.941 0.011 1 271 27 27 GLU HB2 H 2.122 0.035 2 272 27 27 GLU HB3 H 2.002 0.023 2 273 27 27 GLU HG2 H 1.737 0.017 1 274 27 27 GLU HG3 H 1.737 0.017 1 275 27 27 GLU C C 177.368 0.5 1 276 27 27 GLU CA C 60.19 0.038 1 277 27 27 GLU CB C 29.225 0.011 1 278 27 27 GLU CG C 35.538 0.5 1 279 27 27 GLU N N 118.116 0.005 1 280 28 28 LYS H H 7.333 0.037 1 281 28 28 LYS HA H 3.764 0.057 1 282 28 28 LYS HB2 H 1.808 0.074 1 283 28 28 LYS HB3 H 1.808 0.074 1 284 28 28 LYS HE2 H 2.954 0.027 1 285 28 28 LYS HE3 H 2.954 0.027 1 286 28 28 LYS HG2 H 1.423 0.014 1 287 28 28 LYS HG3 H 1.423 0.014 1 288 28 28 LYS C C 178.993 0.5 1 289 28 28 LYS CA C 59.881 0.029 1 290 28 28 LYS CB C 32.382 0.012 1 291 28 28 LYS CG C 25.41 0.5 1 292 28 28 LYS N N 116.088 0.014 1 293 29 29 TYR H H 7.016 0.008 1 294 29 29 TYR HA H 4.273 0.006 1 295 29 29 TYR HB2 H 3.068 0.017 2 296 29 29 TYR HB3 H 2.782 0.031 2 297 29 29 TYR HD1 H 6.818 0.003 1 298 29 29 TYR HD2 H 6.818 0.003 1 299 29 29 TYR HE1 H 6.675 0.002 1 300 29 29 TYR HE2 H 6.675 0.002 1 301 29 29 TYR C C 177.581 0.5 1 302 29 29 TYR CA C 61.05 0.064 1 303 29 29 TYR CB C 37.86 0.009 1 304 29 29 TYR CD1 C 130.089 0.5 1 305 29 29 TYR CD2 C 130.089 0.5 1 306 29 29 TYR CE1 C 123.176 0.5 1 307 29 29 TYR CE2 C 123.176 0.5 1 308 29 29 TYR N N 119.155 0.013 1 309 30 30 PHE H H 8.775 0.03 1 310 30 30 PHE HA H 4.619 0.026 1 311 30 30 PHE HB2 H 3.429 0.018 2 312 30 30 PHE HB3 H 3.079 0.026 2 313 30 30 PHE HD1 H 6.872 0.052 1 314 30 30 PHE HD2 H 6.872 0.052 1 315 30 30 PHE HE1 H 7.386 0.032 1 316 30 30 PHE HE2 H 7.386 0.032 1 317 30 30 PHE C C 178.612 0.5 1 318 30 30 PHE CA C 57.312 0.053 1 319 30 30 PHE CB C 37.667 0.024 1 320 30 30 PHE CD1 C 132.341 0.008 1 321 30 30 PHE CD2 C 132.341 0.008 1 322 30 30 PHE CE1 C 130.453 0.5 1 323 30 30 PHE CE2 C 130.453 0.5 1 324 30 30 PHE N N 118.969 0.018 1 325 31 31 LYS H H 8.977 0.028 1 326 31 31 LYS HA H 4.141 0.03 1 327 31 31 LYS HB2 H 1.822 0.059 2 328 31 31 LYS HB3 H 1.678 0.005 2 329 31 31 LYS HG2 H 1.181 0.014 1 330 31 31 LYS HG3 H 1.181 0.014 1 331 31 31 LYS C C 178.781 0.5 1 332 31 31 LYS CA C 59.878 0.054 1 333 31 31 LYS CB C 31.707 0.028 1 334 31 31 LYS CG C 26.113 0.5 1 335 31 31 LYS N N 121.474 0.009 1 336 32 32 LEU H H 7.215 0.044 1 337 32 32 LEU HA H 4.179 0.021 1 338 32 32 LEU HB2 H 1.995 0.003 2 339 32 32 LEU HB3 H 1.628 0.05 2 340 32 32 LEU HD1 H 0.966 0.035 2 341 32 32 LEU HG H 1.85 0.012 1 342 32 32 LEU C C 180.639 0.5 1 343 32 32 LEU CA C 57.933 0.02 1 344 32 32 LEU CB C 41.283 0.017 1 345 32 32 LEU CD1 C 23.186 0.5 1 346 32 32 LEU CG C 25.527 0.5 1 347 32 32 LEU N N 118.836 0.067 1 348 33 33 ILE H H 7.397 0.022 1 349 33 33 ILE HA H 3.896 0.027 1 350 33 33 ILE HB H 2.052 0.043 1 351 33 33 ILE HD1 H 0.845 0.01 1 352 33 33 ILE C C 178.546 0.5 1 353 33 33 ILE CA C 63.892 0.045 1 354 33 33 ILE CB C 37.582 0.03 1 355 33 33 ILE CD1 C 17.097 0.5 1 356 33 33 ILE CG1 C 27.752 0.5 1 357 33 33 ILE N N 118.838 0.02 1 358 34 34 ALA H H 8.593 0.026 1 359 34 34 ALA HA H 3.984 0.007 1 360 34 34 ALA HB H 1.704 0.009 1 361 34 34 ALA C C 179.571 0.5 1 362 34 34 ALA CA C 55.141 0.032 1 363 34 34 ALA CB C 18.671 0.032 1 364 34 34 ALA N N 121.471 0.017 1 365 35 35 ASN H H 8.503 0.019 1 366 35 35 ASN HA H 4.707 0.084 1 367 35 35 ASN HB2 H 3.025 0.021 1 368 35 35 ASN HB3 H 3.025 0.021 1 369 35 35 ASN HD21 H 7.664 0.002 2 370 35 35 ASN HD22 H 6.894 0.05 2 371 35 35 ASN C C 177.434 0.5 1 372 35 35 ASN CA C 55.732 0.089 1 373 35 35 ASN CB C 38.224 0.077 1 374 35 35 ASN N N 116.283 0.016 1 375 35 35 ASN ND2 N 110.876 0.014 1 376 36 36 ALA H H 7.61 0.033 1 377 36 36 ALA HA H 4.363 0.01 1 378 36 36 ALA HB H 1.604 0.028 1 379 36 36 ALA C C 178.715 0.5 1 380 36 36 ALA CA C 54.004 0.5 1 381 36 36 ALA CB C 19.224 0.5 1 382 36 36 ALA N N 120.62 0 1 383 37 37 LYS H H 7.673 0.024 1 384 37 37 LYS HA H 4.436 0.016 1 385 37 37 LYS HB2 H 1.971 0.025 1 386 37 37 LYS HB3 H 1.971 0.025 1 387 37 37 LYS HE2 H 2.997 0.05 1 388 37 37 LYS HE3 H 2.997 0.05 1 389 37 37 LYS HG2 H 1.528 0.031 1 390 37 37 LYS HG3 H 1.528 0.031 1 391 37 37 LYS C C 175.876 0.5 1 392 37 37 LYS CA C 56.284 0.03 1 393 37 37 LYS CB C 34.026 0.022 1 394 37 37 LYS CD C 29.684 0.5 1 395 37 37 LYS CE C 40.046 0.5 1 396 37 37 LYS CG C 24.883 0.5 1 397 37 37 LYS N N 116.344 0.014 1 398 38 38 THR H H 8.122 0.049 1 399 38 38 THR HA H 4.409 0.015 1 400 38 38 THR HB H 4.094 0.055 1 401 38 38 THR HG2 H 1.381 0.099 1 402 38 38 THR C C 172.766 0.5 1 403 38 38 THR CA C 61.468 0.007 1 404 38 38 THR CB C 69.124 0.014 1 405 38 38 THR CG2 C 21.195 0.5 1 406 38 38 THR N N 113.585 0.01 1 407 39 39 VAL H H 8.254 0.016 1 408 39 39 VAL HA H 4.399 0.031 1 409 39 39 VAL HB H 2.159 0.03 1 410 39 39 VAL HG1 H 0.875 0.05 2 411 39 39 VAL C C 176.183 0.5 1 412 39 39 VAL CA C 62.431 0.087 1 413 39 39 VAL CB C 32.795 0.04 1 414 39 39 VAL CG1 C 20.668 0.5 1 415 39 39 VAL N N 120.756 0.037 1 416 40 40 GLU H H 8.732 0.02 1 417 40 40 GLU HA H 4.711 0.04 1 418 40 40 GLU HB2 H 2.289 0.026 2 419 40 40 GLU HB3 H 2.109 0.019 2 420 40 40 GLU C C 175.571 0.5 1 421 40 40 GLU CA C 55.569 0.5 1 422 40 40 GLU CB C 30.469 0.5 1 423 40 40 GLU CG C 36.182 0.5 1 424 40 40 GLU N N 124.791 0.037 1 425 41 41 GLY H H 8.145 0.032 1 426 41 41 GLY HA2 H 4.236 0.012 2 427 41 41 GLY HA3 H 3.589 0.028 2 428 41 41 GLY C C 172.517 0.5 1 429 41 41 GLY CA C 45.203 0.027 1 430 41 41 GLY N N 107.758 0.022 1 431 42 42 VAL H H 8.49 0.023 1 432 42 42 VAL HA H 4.525 0.02 1 433 42 42 VAL HB H 2.08 0.039 1 434 42 42 VAL HG1 H 1.111 0.02 2 435 42 42 VAL C C 176.739 0.5 1 436 42 42 VAL CA C 62.354 0.031 1 437 42 42 VAL CB C 33.355 0.082 1 438 42 42 VAL CG1 C 20.961 0.5 1 439 42 42 VAL N N 121.959 0.03 1 440 43 43 TRP H H 9.465 0.088 1 441 43 43 TRP HA H 5.375 0.031 1 442 43 43 TRP HB2 H 3.413 0.022 2 443 43 43 TRP HB3 H 3.258 0.021 2 444 43 43 TRP HD1 H 7.448 0.024 1 445 43 43 TRP HE1 H 10.45 0.053 1 446 43 43 TRP HE3 H 7.723 0.017 1 447 43 43 TRP HZ2 H 7.307 0.022 1 448 43 43 TRP HZ3 H 6.645 0.055 1 449 43 43 TRP C C 177.127 0.5 1 450 43 43 TRP CA C 58.056 0.154 1 451 43 43 TRP CB C 29.74 0.039 1 452 43 43 TRP CD1 C 126.219 0.5 1 453 43 43 TRP CE3 C 120.616 0.5 1 454 43 43 TRP CZ2 C 115.62 0.5 1 455 43 43 TRP CZ3 C 120.933 0.5 1 456 43 43 TRP N N 130.804 0.018 1 457 43 43 TRP NE1 N 130.66 0 1 458 44 44 THR H H 9.38 0.026 1 459 44 44 THR HA H 4.908 0.016 1 460 44 44 THR HB H 4.298 0.017 1 461 44 44 THR HG2 H 1.304 0.002 1 462 44 44 THR C C 172.803 0.5 1 463 44 44 THR CA C 61.075 0.035 1 464 44 44 THR CB C 72.681 0.071 1 465 44 44 THR CG2 C 22.073 0.5 1 466 44 44 THR N N 115.117 0.021 1 467 45 45 TYR H H 8.773 0.014 1 468 45 45 TYR HA H 5.143 0.037 1 469 45 45 TYR HB2 H 3.07 0.022 2 470 45 45 TYR HB3 H 2.689 0.002 2 471 45 45 TYR HE1 H 6.49 0.063 1 472 45 45 TYR HE2 H 6.49 0.063 1 473 45 45 TYR C C 174.047 0.5 1 474 45 45 TYR CA C 57.154 0.043 1 475 45 45 TYR CB C 41.212 0.003 1 476 45 45 TYR CE1 C 118.351 0.5 1 477 45 45 TYR CE2 C 118.351 0.5 1 478 45 45 TYR N N 121.946 0.022 1 479 46 46 LYS H H 7.505 0.029 1 480 46 46 LYS HA H 4.457 0.012 1 481 46 46 LYS HB2 H 1.713 0.026 2 482 46 46 LYS HB3 H 1.442 0.042 2 483 46 46 LYS HE2 H 2.98 0.005 1 484 46 46 LYS HE3 H 2.98 0.005 1 485 46 46 LYS C C 175.444 0.5 1 486 46 46 LYS CA C 53.992 0.029 1 487 46 46 LYS CB C 33.875 0.072 1 488 46 46 LYS CD C 29.391 0.5 1 489 46 46 LYS CE C 43.325 0.5 1 490 46 46 LYS CG C 24.649 0.5 1 491 46 46 LYS N N 128.658 0.059 1 492 47 47 ASP H H 8.807 0.027 1 493 47 47 ASP HA H 4.135 0.004 1 494 47 47 ASP HB2 H 3.024 0.036 2 495 47 47 ASP HB3 H 2.601 0.007 2 496 47 47 ASP C C 179.38 0.5 1 497 47 47 ASP CA C 57.464 0.007 1 498 47 47 ASP CB C 42.288 0.033 1 499 47 47 ASP N N 126.643 0.021 1 500 48 48 GLU H H 9.909 0.036 1 501 48 48 GLU HA H 4.172 0.035 1 502 48 48 GLU HB2 H 2.095 0.041 1 503 48 48 GLU HB3 H 2.095 0.041 1 504 48 48 GLU HG2 H 2.44 0.06 1 505 48 48 GLU HG3 H 2.44 0.06 1 506 48 48 GLU C C 177.317 0.5 1 507 48 48 GLU CA C 59.979 0.068 1 508 48 48 GLU CB C 28.699 0.038 1 509 48 48 GLU CG C 36.241 0.5 1 510 48 48 GLU N N 118.4 0.015 1 511 49 49 ILE H H 6.51 0.018 1 512 49 49 ILE HA H 4.697 0.051 1 513 49 49 ILE HB H 2.328 0.028 1 514 49 49 ILE HD1 H 0.939 0.016 1 515 49 49 ILE HG2 H 0.95 0.013 1 516 49 49 ILE C C 175.868 0.5 1 517 49 49 ILE CA C 60.318 0.089 1 518 49 49 ILE CB C 38.324 0.01 1 519 49 49 ILE CD1 C 12.765 0.5 1 520 49 49 ILE CG1 C 27.342 0.5 1 521 49 49 ILE CG2 C 17.858 0.5 1 522 49 49 ILE N N 105.782 0.023 1 523 50 50 LYS H H 7.991 0.025 1 524 50 50 LYS HA H 4.336 0.035 1 525 50 50 LYS HB2 H 2.052 0.023 1 526 50 50 LYS HB3 H 2.052 0.023 1 527 50 50 LYS HE2 H 1.355 0.017 1 528 50 50 LYS HE3 H 1.355 0.017 1 529 50 50 LYS C C 174.829 0.5 1 530 50 50 LYS CA C 55.959 0.07 1 531 50 50 LYS CB C 29.232 0.004 1 532 50 50 LYS CG C 24.181 0.5 1 533 50 50 LYS N N 124.329 0.029 1 534 51 51 THR H H 7.174 0.022 1 535 51 51 THR HA H 5.774 0.083 1 536 51 51 THR HB H 3.568 0.04 1 537 51 51 THR HG2 H 1.114 0.024 1 538 51 51 THR C C 173.893 0.5 1 539 51 51 THR CA C 62.217 0.051 1 540 51 51 THR CB C 73.248 0.085 1 541 51 51 THR CG2 C 20.844 0.5 1 542 51 51 THR N N 109.849 0.015 1 543 52 52 PHE H H 10.338 0.02 1 544 52 52 PHE HA H 5.693 0.023 1 545 52 52 PHE HB2 H 3.281 0.029 2 546 52 52 PHE HB3 H 3.189 0.025 2 547 52 52 PHE HD1 H 7.904 0.023 1 548 52 52 PHE HD2 H 7.904 0.023 1 549 52 52 PHE HE1 H 7.166 0.073 1 550 52 52 PHE HE2 H 7.166 0.073 1 551 52 52 PHE C C 174.361 0.5 1 552 52 52 PHE CA C 57.26 0.017 1 553 52 52 PHE CB C 42.13 0.05 1 554 52 52 PHE CD1 C 132.005 0.131 1 555 52 52 PHE CD2 C 132.005 0.131 1 556 52 52 PHE CE1 C 130.358 0.5 1 557 52 52 PHE CE2 C 130.358 0.5 1 558 52 52 PHE N N 130.662 0.026 1 559 53 53 THR H H 9.262 0.022 1 560 53 53 THR HA H 5.288 0.022 1 561 53 53 THR HB H 3.933 0.019 1 562 53 53 THR HG2 H 1.131 0.017 1 563 53 53 THR C C 172.678 0.5 1 564 53 53 THR CA C 61.511 0.049 1 565 53 53 THR CB C 70.861 0.04 1 566 53 53 THR CG2 C 20.61 0.5 1 567 53 53 THR N N 118.205 0.074 1 568 54 54 VAL H H 8.628 0.026 1 569 54 54 VAL HA H 4.599 0.014 1 570 54 54 VAL HB H 0.851 0.022 1 571 54 54 VAL HG1 H 0.341 0.029 2 572 54 54 VAL HG2 H -0.588 0.042 2 573 54 54 VAL C C 174.09 0.5 1 574 54 54 VAL CA C 59.646 0.042 1 575 54 54 VAL CB C 32.737 0.062 1 576 54 54 VAL CG1 C 19.673 0.5 1 577 54 54 VAL N N 125.183 0.066 1 578 55 55 THR H H 8.434 0.016 1 579 55 55 THR HA H 4.951 0.03 1 580 55 55 THR HB H 4.078 0.03 1 581 55 55 THR HG2 H 1.327 0.025 1 582 55 55 THR C C 173.695 0.5 1 583 55 55 THR CA C 61.219 0.058 1 584 55 55 THR CB C 71.454 0.055 1 585 55 55 THR CG2 C 21.078 0.5 1 586 55 55 THR N N 122.255 0.046 1 587 56 56 GLU H H 7.972 0.023 1 588 56 56 GLU HA H 4.327 0.014 1 589 56 56 GLU HB2 H 2.128 0.028 2 590 56 56 GLU HB3 H 2.009 0.012 2 591 56 56 GLU CA C 58.556 0.5 1 592 56 56 GLU CB C 31.831 0.5 1 593 56 56 GLU N N 131.002 0.006 1 stop_ save_