data_16116 ####################### # 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 16116 _BMRB_flat_file_name bmr16116.str _Entry_type new _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" 299 "13C chemical shifts" 234 "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 16117 Gb95 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 Ga95 _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 ; TTYKLILNLKQAKEEAIKEL VDAGTAEKYIKLIANAKTVE GVWTLKDEIKTFTVTE ; 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 ILE 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 LEU 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 17839 Ga98 100.00 56 98.21 98.21 9.89e-28 PDB 2KDL "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 2.63e-28 PDB 2LHC "Ga98 Solution Structure" 100.00 56 98.21 98.21 9.89e-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_Ga95 _Saveframe_category sample _Sample_type solution _Details '0.15~0.3 mM Ga95 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 $Ga95 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $Ga95 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $Ga95 save_ save_3D_HBHA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $Ga95 save_ save_3D_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $Ga95 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $Ga95 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $Ga95 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $Ga95 save_ save_3D_1H-13C_NOESY(aliphatic)_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY(aliphatic)' _Sample_label $Ga95 save_ save_3D_1H-13C_NOESY(aromatic)_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY(aromatic)' _Sample_label $Ga95 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 288 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 n/a indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 n/a 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 $Ga95 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 C C 173.282 0.5 1 2 1 1 THR CG2 C 20.376 0.5 1 3 2 2 THR H H 8.109 0.004 1 4 2 2 THR HA H 4.4 0.007 1 5 2 2 THR HB H 4.178 0.017 1 6 2 2 THR HG2 H 1.259 0.05 1 7 2 2 THR C C 173.933 0.5 1 8 2 2 THR CA C 61.842 0.04 1 9 2 2 THR CB C 69.793 0.129 1 10 2 2 THR CG2 C 21.371 0.5 1 11 2 2 THR N N 128.532 0.049 1 12 3 3 TYR H H 8.424 0.028 1 13 3 3 TYR HA H 4.434 0.055 1 14 3 3 TYR HB2 H 2.965 0.016 1 15 3 3 TYR HB3 H 2.965 0.016 1 16 3 3 TYR HD1 H 7.174 0.056 1 17 3 3 TYR HD2 H 7.174 0.056 1 18 3 3 TYR HE1 H 6.923 0.002 1 19 3 3 TYR HE2 H 6.923 0.002 1 20 3 3 TYR C C 175.696 0.5 1 21 3 3 TYR CA C 58.21 0.014 1 22 3 3 TYR CB C 38.473 0.083 1 23 3 3 TYR CE1 C 119.37 0.5 1 24 3 3 TYR CE2 C 119.37 0.5 1 25 3 3 TYR N N 123.975 0.026 1 26 4 4 LYS H H 8.16 0.033 1 27 4 4 LYS HA H 4.217 0.011 1 28 4 4 LYS HB2 H 1.727 0.012 1 29 4 4 LYS HB3 H 1.727 0.012 1 30 4 4 LYS HE2 H 2.971 0.05 1 31 4 4 LYS HE3 H 2.971 0.05 1 32 4 4 LYS HG2 H 1.329 0.011 1 33 4 4 LYS HG3 H 1.329 0.011 1 34 4 4 LYS C C 175.989 0.5 1 35 4 4 LYS CA C 56.657 0.029 1 36 4 4 LYS CB C 32.834 0.15 1 37 4 4 LYS CD C 29.04 0.5 1 38 4 4 LYS CE C 41.51 0.5 1 39 4 4 LYS CG C 24.474 0.5 1 40 4 4 LYS N N 122.591 0 1 41 5 5 LEU H H 8.05 0.025 1 42 5 5 LEU HA H 4.325 0.032 1 43 5 5 LEU HB2 H 1.695 0.006 1 44 5 5 LEU HB3 H 1.695 0.006 1 45 5 5 LEU HD1 H 1.001 0.01 2 46 5 5 LEU C C 177.233 0.5 1 47 5 5 LEU CA C 55.392 0.098 1 48 5 5 LEU CB C 41.995 0.033 1 49 5 5 LEU CD1 C 24.356 0.5 1 50 5 5 LEU CD2 C 23.478 0.5 1 51 5 5 LEU CG C 26.815 0.5 1 52 5 5 LEU N N 122.335 0.08 1 53 6 6 ILE H H 8.136 0.041 1 54 6 6 ILE HA H 4.23 0.036 1 55 6 6 ILE HB H 2.038 0.01 1 56 6 6 ILE HD1 H 0.995 0.013 1 57 6 6 ILE HG12 H 1.684 0.068 1 58 6 6 ILE HG13 H 1.684 0.068 1 59 6 6 ILE HG2 H 1.334 0.027 1 60 6 6 ILE C C 176.253 0.5 1 61 6 6 ILE CA C 61.256 0.049 1 62 6 6 ILE CB C 38.07 0.04 1 63 6 6 ILE CD1 C 12.238 0.5 1 64 6 6 ILE CG1 C 27.225 0.5 1 65 6 6 ILE CG2 C 17.39 0.5 1 66 6 6 ILE N N 122.472 0 1 67 7 7 LEU H H 8.234 0.024 1 68 7 7 LEU HA H 4.521 0.017 1 69 7 7 LEU HB2 H 1.764 0.05 1 70 7 7 LEU HB3 H 1.764 0.05 1 71 7 7 LEU HD1 H 1.006 0.008 2 72 7 7 LEU C C 177.087 0.5 1 73 7 7 LEU CA C 55.268 0.033 1 74 7 7 LEU CB C 42.738 0.031 1 75 7 7 LEU CD1 C 23.01 0.5 1 76 7 7 LEU CG C 25.059 0.5 1 77 7 7 LEU N N 125.667 0 1 78 8 8 ASN H H 8.195 0.015 1 79 8 8 ASN HA H 4.801 0.02 1 80 8 8 ASN HB2 H 3.03 0.02 1 81 8 8 ASN HB3 H 3.03 0.02 1 82 8 8 ASN HD21 H 7.634 0.004 2 83 8 8 ASN HD22 H 6.979 0.002 2 84 8 8 ASN C C 175.345 0.5 1 85 8 8 ASN CA C 52.541 0.051 1 86 8 8 ASN CB C 38.782 0.051 1 87 8 8 ASN N N 118.15 0 1 88 8 8 ASN ND2 N 111.845 0.033 1 89 9 9 LEU H H 8.434 0.045 1 90 9 9 LEU HA H 3.974 0.01 1 91 9 9 LEU HB2 H 1.961 0.028 2 92 9 9 LEU HB3 H 1.493 0.024 2 93 9 9 LEU HD1 H 0.914 0.014 2 94 9 9 LEU HD2 H 0.621 0.007 2 95 9 9 LEU C C 177.16 0.5 1 96 9 9 LEU CA C 58.418 0.138 1 97 9 9 LEU CB C 42.073 0.033 1 98 9 9 LEU CD1 C 22.951 0.5 1 99 9 9 LEU CG C 25.586 0.5 1 100 9 9 LEU N N 121.944 0 1 101 10 10 LYS H H 8.115 0.036 1 102 10 10 LYS HA H 3.964 0.01 1 103 10 10 LYS HB2 H 1.96 0.008 1 104 10 10 LYS HB3 H 1.96 0.008 1 105 10 10 LYS HE2 H 3.028 0.05 1 106 10 10 LYS HE3 H 3.028 0.05 1 107 10 10 LYS C C 178.535 0.5 1 108 10 10 LYS CA C 60.121 0.119 1 109 10 10 LYS CB C 32.108 0.064 1 110 10 10 LYS CE C 41.956 0.5 1 111 10 10 LYS CG C 24.802 0.5 1 112 10 10 LYS N N 118.923 0 1 113 11 11 GLN H H 7.647 0.043 1 114 11 11 GLN HA H 4.198 0.013 1 115 11 11 GLN HB2 H 2.299 0.03 2 116 11 11 GLN HB3 H 2.197 0.015 2 117 11 11 GLN HE21 H 7.788 0.001 2 118 11 11 GLN HE22 H 6.828 0.005 2 119 11 11 GLN HG2 H 2.607 0.031 1 120 11 11 GLN HG3 H 2.607 0.031 1 121 11 11 GLN C C 179.267 0.5 1 122 11 11 GLN CA C 59.331 0.016 1 123 11 11 GLN CB C 29.621 0.5 1 124 11 11 GLN CG C 36.299 0.5 1 125 11 11 GLN N N 117.482 0.014 1 126 11 11 GLN NE2 N 111.662 0.026 1 127 12 12 ALA H H 8.431 0.036 1 128 12 12 ALA HA H 4.2 0.009 1 129 12 12 ALA HB H 1.415 0.031 1 130 12 12 ALA C C 179.809 0.5 1 131 12 12 ALA CA C 55.484 0.113 1 132 12 12 ALA CB C 18.673 0.5 1 133 12 12 ALA N N 122.387 0 1 134 13 13 LYS H H 8.361 0.037 1 135 13 13 LYS HA H 3.671 0.032 1 136 13 13 LYS HB2 H 1.732 0.017 1 137 13 13 LYS HB3 H 1.732 0.017 1 138 13 13 LYS HD2 H 1.932 0.014 1 139 13 13 LYS HD3 H 1.932 0.014 1 140 13 13 LYS HG2 H 1.236 0.022 1 141 13 13 LYS HG3 H 1.236 0.022 1 142 13 13 LYS C C 177.701 0.5 1 143 13 13 LYS CA C 60.773 0.018 1 144 13 13 LYS CB C 33.191 0.002 1 145 13 13 LYS CD C 29.484 0.003 1 146 13 13 LYS CG C 27.144 0.5 1 147 13 13 LYS N N 116.79 0 1 148 14 14 GLU H H 7.953 0.041 1 149 14 14 GLU HA H 3.979 0.028 1 150 14 14 GLU HB2 H 2.102 0.005 1 151 14 14 GLU HB3 H 2.102 0.005 1 152 14 14 GLU HG2 H 2.376 0.025 1 153 14 14 GLU HG3 H 2.376 0.025 1 154 14 14 GLU C C 178.067 0.5 1 155 14 14 GLU CA C 59.824 0.5 1 156 14 14 GLU CB C 29.389 0.094 1 157 14 14 GLU CG C 35.956 0.021 1 158 14 14 GLU N N 116.988 0 1 159 15 15 GLU H H 8.442 0.028 1 160 15 15 GLU HA H 4.053 0.01 1 161 15 15 GLU HB2 H 2.137 0.03 1 162 15 15 GLU HB3 H 2.137 0.03 1 163 15 15 GLU C C 178.374 0.5 1 164 15 15 GLU CA C 58.307 0.5 1 165 15 15 GLU CB C 29.03 0.5 1 166 15 15 GLU CG C 33.548 0.5 1 167 15 15 GLU N N 115.659 0.022 1 168 16 16 ALA H H 8.555 0.028 1 169 16 16 ALA HA H 4.199 0.007 1 170 16 16 ALA HB H 1.344 0.028 1 171 16 16 ALA C C 179.399 0.5 1 172 16 16 ALA CA C 55.233 0.015 1 173 16 16 ALA CB C 17.853 0.5 1 174 16 16 ALA N N 122.104 0 1 175 17 17 ILE H H 8.719 0.045 1 176 17 17 ILE HA H 3.593 0.013 1 177 17 17 ILE HB H 1.975 0.014 1 178 17 17 ILE HD1 H 0.989 0.018 1 179 17 17 ILE HG12 H 1.344 0.007 1 180 17 17 ILE HG13 H 1.344 0.007 1 181 17 17 ILE C C 177.131 0.5 1 182 17 17 ILE CA C 66.796 0.5 1 183 17 17 ILE CB C 37.7 0.5 1 184 17 17 ILE CG1 C 27.811 0.5 1 185 17 17 ILE N N 117.581 0 1 186 18 18 LYS H H 7.795 0.044 1 187 18 18 LYS HA H 4.025 0.02 1 188 18 18 LYS HB2 H 1.946 0.017 1 189 18 18 LYS HB3 H 1.946 0.017 1 190 18 18 LYS HE2 H 2.99 0.01 1 191 18 18 LYS HE3 H 2.99 0.01 1 192 18 18 LYS HG2 H 1.615 0.027 1 193 18 18 LYS HG3 H 1.615 0.027 1 194 18 18 LYS C C 179.34 0.5 1 195 18 18 LYS CA C 59.829 0.5 1 196 18 18 LYS CB C 32.079 0.5 1 197 18 18 LYS CD C 29.486 0.5 1 198 18 18 LYS CE C 42.212 0.5 1 199 18 18 LYS CG C 24.883 0.5 1 200 18 18 LYS N N 119.291 0.029 1 201 19 19 GLU H H 8.331 0.058 1 202 19 19 GLU HA H 4.197 0.031 1 203 19 19 GLU HB2 H 2.234 0.016 1 204 19 19 GLU HB3 H 2.234 0.016 1 205 19 19 GLU HG2 H 2.793 0.054 1 206 19 19 GLU HG3 H 2.793 0.054 1 207 19 19 GLU C C 179.926 0.5 1 208 19 19 GLU CA C 58.483 0.5 1 209 19 19 GLU CB C 28.508 0.5 1 210 19 19 GLU CG C 35.948 0.5 1 211 19 19 GLU N N 118.386 0 1 212 20 20 LEU H H 8.27 0.042 1 213 20 20 LEU HA H 4.198 0.019 1 214 20 20 LEU HB2 H 2.259 0.038 2 215 20 20 LEU HB3 H 2.127 0.013 2 216 20 20 LEU HD1 H 0.948 0.026 2 217 20 20 LEU HG H 1.411 0.021 1 218 20 20 LEU C C 180.511 0.5 1 219 20 20 LEU CA C 57.429 0.5 1 220 20 20 LEU CB C 40.978 0.5 1 221 20 20 LEU N N 119.581 0 1 222 21 21 VAL H H 9.479 0.05 1 223 21 21 VAL HA H 3.991 0.035 1 224 21 21 VAL HB H 2.319 0.01 1 225 21 21 VAL HG1 H 1.158 0.05 2 226 21 21 VAL C C 180.906 0.5 1 227 21 21 VAL CA C 66.562 0.5 1 228 21 21 VAL CB C 31.435 0.5 1 229 21 21 VAL CG1 C 21.254 0.5 1 230 21 21 VAL N N 125.03 0 1 231 22 22 ASP H H 8.401 0.031 1 232 22 22 ASP HA H 4.541 0.001 1 233 22 22 ASP HB2 H 2.859 0.004 1 234 22 22 ASP HB3 H 2.859 0.004 1 235 22 22 ASP C C 177.204 0.5 1 236 22 22 ASP CA C 57.019 0.5 1 237 22 22 ASP CB C 39.983 0.5 1 238 22 22 ASP N N 122.749 0 1 239 23 23 ALA H H 7.485 0.044 1 240 23 23 ALA HA H 4.522 0.017 1 241 23 23 ALA HB H 1.625 0.03 1 242 23 23 ALA C C 177.965 0.5 1 243 23 23 ALA CA C 52.13 0.051 1 244 23 23 ALA CB C 18.673 0.074 1 245 23 23 ALA N N 119.207 0 1 246 24 24 GLY H H 8.15 0.033 1 247 24 24 GLY HA2 H 4.183 0.027 2 248 24 24 GLY HA3 H 4.026 0.021 2 249 24 24 GLY C C 174.731 0.5 1 250 24 24 GLY CA C 45.916 0.075 1 251 24 24 GLY N N 108.009 0 1 252 25 25 THR H H 7.786 0.042 1 253 25 25 THR HA H 4.151 0.018 1 254 25 25 THR HB H 3.717 0.003 1 255 25 25 THR HG2 H 1.618 0.031 1 256 25 25 THR C C 173.194 0.5 1 257 25 25 THR CA C 63.84 0.015 1 258 25 25 THR CB C 69.255 0.034 1 259 25 25 THR CG2 C 22.307 0.5 1 260 25 25 THR N N 117.202 0 1 261 26 26 ALA H H 8.978 0.04 1 262 26 26 ALA HA H 4.391 0.001 1 263 26 26 ALA HB H 1.631 0.006 1 264 26 26 ALA C C 178.935 0.5 1 265 26 26 ALA CA C 53.038 0.031 1 266 26 26 ALA CB C 18.566 0.027 1 267 26 26 ALA N N 128.127 0 1 268 27 27 GLU H H 8.803 0.034 1 269 27 27 GLU HA H 3.966 0.012 1 270 27 27 GLU HB2 H 2.136 0.05 1 271 27 27 GLU HB3 H 2.136 0.05 1 272 27 27 GLU HG2 H 2.352 0.022 1 273 27 27 GLU HG3 H 2.352 0.022 1 274 27 27 GLU C C 179.999 0.5 1 275 27 27 GLU CA C 59.465 0.206 1 276 27 27 GLU CB C 29.211 0.5 1 277 27 27 GLU CG C 36.475 0.5 1 278 27 27 GLU N N 123.075 0.028 1 279 28 28 LYS H H 8.455 0.048 1 280 28 28 LYS HA H 4.048 0.025 1 281 28 28 LYS HB2 H 2.584 0.05 1 282 28 28 LYS HB3 H 2.584 0.05 1 283 28 28 LYS HD2 H 2.193 0.05 1 284 28 28 LYS HD3 H 2.193 0.05 1 285 28 28 LYS C C 177.394 0.5 1 286 28 28 LYS CA C 58.951 0.5 1 287 28 28 LYS CB C 29.504 0.5 1 288 28 28 LYS CE C 41.275 0.5 1 289 28 28 LYS CG C 22.717 0.5 1 290 28 28 LYS N N 119.368 0 1 291 29 29 TYR H H 7.349 0.025 1 292 29 29 TYR HA H 4.768 0.014 1 293 29 29 TYR HB2 H 3.316 0.012 2 294 29 29 TYR HB3 H 2.955 0.014 2 295 29 29 TYR HD1 H 7.051 0.038 1 296 29 29 TYR HD2 H 7.051 0.038 1 297 29 29 TYR HE1 H 6.824 0.003 1 298 29 29 TYR HE2 H 6.824 0.003 1 299 29 29 TYR C C 177.496 0.5 1 300 29 29 TYR CA C 58.599 0.034 1 301 29 29 TYR CB C 38.229 0.189 1 302 29 29 TYR CD1 C 132.043 0.5 1 303 29 29 TYR CD2 C 132.043 0.5 1 304 29 29 TYR CE1 C 118.894 0.5 1 305 29 29 TYR CE2 C 118.894 0.5 1 306 29 29 TYR N N 117.039 0.018 1 307 30 30 ILE H H 7.535 0.025 1 308 30 30 ILE HA H 3.638 0.013 1 309 30 30 ILE HB H 2.131 0.022 1 310 30 30 ILE HD1 H 0.931 0.051 1 311 30 30 ILE HG12 H 1.692 0.004 1 312 30 30 ILE HG13 H 1.692 0.004 1 313 30 30 ILE HG2 H 1.197 0.05 1 314 30 30 ILE C C 178.462 0.5 1 315 30 30 ILE CA C 65.156 0.167 1 316 30 30 ILE CB C 36.867 0.04 1 317 30 30 ILE CD1 C 12.639 0.075 1 318 30 30 ILE CG1 C 29.247 0.004 1 319 30 30 ILE N N 120.828 0 1 320 31 31 LYS H H 7.862 0.022 1 321 31 31 LYS HA H 4.053 0.015 1 322 31 31 LYS HB2 H 1.784 0.012 2 323 31 31 LYS HB3 H 1.561 0.011 2 324 31 31 LYS HG2 H 2.126 0.05 1 325 31 31 LYS HG3 H 2.126 0.05 1 326 31 31 LYS C C 178.243 0.5 1 327 31 31 LYS CA C 58.796 0.033 1 328 31 31 LYS CB C 31.723 0.5 1 329 31 31 LYS CD C 28.923 0.5 1 330 31 31 LYS CG C 24.919 0.5 1 331 31 31 LYS N N 116.578 0 1 332 32 32 LEU H H 7.353 0.033 1 333 32 32 LEU HA H 4.128 0.021 1 334 32 32 LEU HB2 H 2.217 0.028 2 335 32 32 LEU HB3 H 1.683 0.02 2 336 32 32 LEU HD1 H 0.937 0.05 2 337 32 32 LEU C C 180.028 0.5 1 338 32 32 LEU CA C 57.809 0.043 1 339 32 32 LEU CB C 41.196 0.056 1 340 32 32 LEU CD1 C 21.605 0.5 1 341 32 32 LEU CG C 25.235 0.5 1 342 32 32 LEU N N 117.03 0.029 1 343 33 33 ILE H H 7.494 0.021 1 344 33 33 ILE HA H 3.76 0.05 1 345 33 33 ILE HB H 2.256 0.032 1 346 33 33 ILE HD1 H 0.978 0.032 1 347 33 33 ILE HG12 H 1.541 0.051 1 348 33 33 ILE HG13 H 1.541 0.051 1 349 33 33 ILE C C 178.477 0.5 1 350 33 33 ILE CA C 62.407 0.045 1 351 33 33 ILE CB C 35.407 0.13 1 352 33 33 ILE CD1 C 18.678 0.5 1 353 33 33 ILE N N 118.141 0 1 354 34 34 ALA H H 7.777 0.034 1 355 34 34 ALA HA H 4.031 0.018 1 356 34 34 ALA HB H 1.537 0.021 1 357 34 34 ALA C C 178.857 0.5 1 358 34 34 ALA CA C 54.662 0.06 1 359 34 34 ALA CB C 18.492 0.5 1 360 34 34 ALA N N 119.23 0.048 1 361 35 35 ASN H H 7.418 0.022 1 362 35 35 ASN HA H 4.863 0.062 1 363 35 35 ASN HB2 H 3.009 0.009 2 364 35 35 ASN HB3 H 2.804 0.014 2 365 35 35 ASN HD21 H 7.655 0.004 2 366 35 35 ASN HD22 H 7.065 0.003 2 367 35 35 ASN C C 175.345 0.5 1 368 35 35 ASN CA C 52.686 0.041 1 369 35 35 ASN CB C 39.075 0.012 1 370 35 35 ASN N N 113.022 0 1 371 35 35 ASN ND2 N 112.969 0.021 1 372 36 36 ALA H H 7.529 0.021 1 373 36 36 ALA HA H 4.329 0.004 1 374 36 36 ALA HB H 1.483 0.022 1 375 36 36 ALA C C 177.862 0.5 1 376 36 36 ALA CA C 53.389 0.031 1 377 36 36 ALA CB C 19.141 0.5 1 378 36 36 ALA N N 124.061 0.019 1 379 37 37 LYS H H 8.891 0.031 1 380 37 37 LYS HA H 4.45 0.045 1 381 37 37 LYS HB2 H 2.091 0.027 2 382 37 37 LYS HB3 H 1.88 0.014 2 383 37 37 LYS HG2 H 1.607 0.023 1 384 37 37 LYS HG3 H 1.607 0.023 1 385 37 37 LYS C C 176.758 0.5 1 386 37 37 LYS CA C 56.476 0.06 1 387 37 37 LYS CB C 34.789 0.051 1 388 37 37 LYS CD C 28.432 0.5 1 389 37 37 LYS CE C 42.073 0.5 1 390 37 37 LYS CG C 24.883 0.5 1 391 37 37 LYS N N 117.071 0 1 392 38 38 THR H H 7.406 0.026 1 393 38 38 THR HA H 4.704 0.042 1 394 38 38 THR HB H 4.489 0.05 1 395 38 38 THR HG2 H 1.458 0.031 1 396 38 38 THR C C 173.984 0.5 1 397 38 38 THR CA C 58.248 0.5 1 398 38 38 THR CB C 72.884 0.5 1 399 38 38 THR CG2 C 21.605 0.5 1 400 38 38 THR N N 106.34 0.015 1 401 39 39 VAL H H 8.967 0.034 1 402 39 39 VAL HA H 3.208 0.018 1 403 39 39 VAL HB H 2.311 0.05 1 404 39 39 VAL HG1 H 0.666 0.017 2 405 39 39 VAL C C 176.735 0.5 1 406 39 39 VAL CA C 67.315 0.04 1 407 39 39 VAL CB C 30.909 0.5 1 408 39 39 VAL CG1 C 19.146 0.5 1 409 39 39 VAL N N 122.904 0.016 1 410 40 40 GLU H H 8.9 0.031 1 411 40 40 GLU HA H 4.076 0.041 1 412 40 40 GLU HB2 H 2.09 0.017 1 413 40 40 GLU HB3 H 2.09 0.017 1 414 40 40 GLU HG2 H 2.419 0.049 1 415 40 40 GLU HG3 H 2.419 0.049 1 416 40 40 GLU C C 179.355 0.5 1 417 40 40 GLU CA C 60.061 0.026 1 418 40 40 GLU CB C 28.401 0.064 1 419 40 40 GLU CG C 36.592 0.5 1 420 40 40 GLU N N 118.19 0 1 421 41 41 GLY H H 8.199 0.03 1 422 41 41 GLY HA2 H 4.039 0.003 2 423 41 41 GLY HA3 H 3.919 0.007 2 424 41 41 GLY C C 176.267 0.5 1 425 41 41 GLY CA C 46.167 0.03 1 426 41 41 GLY N N 108.663 0.013 1 427 42 42 VAL H H 7.662 7.84 1 428 42 42 VAL HA H 3.182 3.36 1 429 42 42 VAL HB H 1.985 2.163 1 430 42 42 VAL HG1 H 0.746 0.924 2 431 42 42 VAL C C 177.014 0.5 1 432 42 42 VAL CA C 67.03 0.5 1 433 42 42 VAL CB C 30.616 0.5 1 434 42 42 VAL CG1 C 21.663 0.5 1 435 42 42 VAL N N 123.036 0 1 436 43 43 TRP H H 7.726 0.037 1 437 43 43 TRP HA H 4.64 0.013 1 438 43 43 TRP HB2 H 3.522 0.003 2 439 43 43 TRP HB3 H 3.415 0.025 2 440 43 43 TRP HD1 H 7.202 0.017 1 441 43 43 TRP HE1 H 10.051 0.033 1 442 43 43 TRP HE3 H 7.573 0.026 1 443 43 43 TRP HH2 H 7.135 0.024 1 444 43 43 TRP HZ2 H 7.471 0.012 1 445 43 43 TRP HZ3 H 7.199 0.002 1 446 43 43 TRP C C 179.135 0.5 1 447 43 43 TRP CA C 59.208 0.036 1 448 43 43 TRP CB C 29.033 0.059 1 449 43 43 TRP CD1 C 126.923 0.5 1 450 43 43 TRP CE3 C 120.926 0.5 1 451 43 43 TRP CH2 C 121.761 0.5 1 452 43 43 TRP CZ2 C 115.873 0.068 1 453 43 43 TRP CZ3 C 124.413 0.5 1 454 43 43 TRP N N 118.73 0 1 455 43 43 TRP NE1 N 128.33 0 1 456 44 44 THR H H 8.545 0.038 1 457 44 44 THR HA H 4.223 0.025 1 458 44 44 THR HB H 4.611 0.026 1 459 44 44 THR HG2 H 1.368 0.001 1 460 44 44 THR C C 177.189 0.5 1 461 44 44 THR CA C 66.351 0.032 1 462 44 44 THR CB C 68.921 0.058 1 463 44 44 THR CG2 C 21.429 0.5 1 464 44 44 THR N N 115.228 0 1 465 45 45 LEU H H 7.961 0.028 1 466 45 45 LEU HA H 4.299 0.019 1 467 45 45 LEU HB2 H 1.938 0.022 1 468 45 45 LEU HB3 H 1.938 0.022 1 469 45 45 LEU HD1 H 0.958 0.027 2 470 45 45 LEU HG H 1.588 0.05 1 471 45 45 LEU C C 178.301 0.5 1 472 45 45 LEU CA C 57.759 0.014 1 473 45 45 LEU CB C 42.462 0.031 1 474 45 45 LEU CG C 24.474 0.5 1 475 45 45 LEU N N 123.256 0 1 476 46 46 LYS H H 8.645 0.031 1 477 46 46 LYS HA H 3.85 0.018 1 478 46 46 LYS HB2 H 1.92 0.014 1 479 46 46 LYS HB3 H 1.92 0.014 1 480 46 46 LYS HE2 H 2.903 0.05 1 481 46 46 LYS HE3 H 2.903 0.05 1 482 46 46 LYS HG2 H 1.599 0.014 1 483 46 46 LYS HG3 H 1.599 0.014 1 484 46 46 LYS C C 177.716 0.5 1 485 46 46 LYS CA C 60.731 0.098 1 486 46 46 LYS CB C 30.7 0.059 1 487 46 46 LYS CG C 24.275 0.5 1 488 46 46 LYS N N 119.178 0.03 1 489 47 47 ASP H H 7.711 0.04 1 490 47 47 ASP HA H 4.539 0.016 1 491 47 47 ASP HB2 H 2.827 0.017 1 492 47 47 ASP HB3 H 2.827 0.017 1 493 47 47 ASP C C 178.755 0.5 1 494 47 47 ASP CA C 57.095 0.055 1 495 47 47 ASP CB C 40.138 0.073 1 496 47 47 ASP N N 117.538 0 1 497 48 48 GLU H H 7.951 0.017 1 498 48 48 GLU HA H 3.989 0.008 1 499 48 48 GLU HB2 H 2.127 0.034 1 500 48 48 GLU HB3 H 2.127 0.034 1 501 48 48 GLU HG2 H 2.352 0.03 1 502 48 48 GLU HG3 H 2.352 0.03 1 503 48 48 GLU C C 179.165 0.5 1 504 48 48 GLU CA C 59.143 0.033 1 505 48 48 GLU CB C 29.783 0.071 1 506 48 48 GLU CG C 36.007 0.5 1 507 48 48 GLU N N 121.677 0 1 508 49 49 ILE H H 8.602 0.027 1 509 49 49 ILE HA H 3.834 0.086 1 510 49 49 ILE HB H 1.825 0.03 1 511 49 49 ILE HD1 H 0.819 0.02 1 512 49 49 ILE HG12 H 1.527 0.05 1 513 49 49 ILE HG13 H 1.527 0.05 1 514 49 49 ILE C C 177.379 0.5 1 515 49 49 ILE CA C 64.044 0.5 1 516 49 49 ILE CB C 37.896 0.031 1 517 49 49 ILE CD1 C 11.394 0.5 1 518 49 49 ILE N N 120.326 0.013 1 519 50 50 LYS H H 7.785 0.028 1 520 50 50 LYS HA H 4.057 0.018 1 521 50 50 LYS HB2 H 1.995 0.019 1 522 50 50 LYS HB3 H 1.995 0.019 1 523 50 50 LYS HD2 H 1.924 0.05 1 524 50 50 LYS HD3 H 1.924 0.05 1 525 50 50 LYS HE2 H 2.996 0.008 1 526 50 50 LYS HE3 H 2.996 0.008 1 527 50 50 LYS HG2 H 1.642 0.019 1 528 50 50 LYS HG3 H 1.642 0.019 1 529 50 50 LYS C C 177.848 0.5 1 530 50 50 LYS CA C 59.629 0.091 1 531 50 50 LYS CB C 32.026 0.01 1 532 50 50 LYS CD C 25.235 0.5 1 533 50 50 LYS N N 119.242 0.028 1 534 51 51 THR H H 7.609 0.027 1 535 51 51 THR HA H 4.344 0.022 1 536 51 51 THR HB H 4.089 0.007 1 537 51 51 THR HG2 H 1.249 0.061 1 538 51 51 THR C C 175.36 0.5 1 539 51 51 THR CA C 63.224 0.031 1 540 51 51 THR CB C 69.781 0.041 1 541 51 51 THR CG2 C 21.195 0.5 1 542 51 51 THR N N 109.871 0.019 1 543 52 52 PHE H H 7.645 0.031 1 544 52 52 PHE HA H 4.81 0.022 1 545 52 52 PHE HB2 H 3.238 0.03 2 546 52 52 PHE HB3 H 3.131 0.025 2 547 52 52 PHE HD1 H 6.946 0.021 1 548 52 52 PHE HD2 H 6.946 0.021 1 549 52 52 PHE HE1 H 7.25 0.003 1 550 52 52 PHE HE2 H 7.25 0.003 1 551 52 52 PHE C C 176.75 0.5 1 552 52 52 PHE CA C 56.96 0.5 1 553 52 52 PHE CB C 37.622 0.144 1 554 52 52 PHE CD1 C 130.379 0.5 1 555 52 52 PHE CD2 C 130.379 0.5 1 556 52 52 PHE CE1 C 131.354 0.5 1 557 52 52 PHE CE2 C 131.354 0.5 1 558 52 52 PHE N N 120.96 0.015 1 559 53 53 THR H H 8.124 0.044 1 560 53 53 THR HA H 4.472 0.05 1 561 53 53 THR HB H 4.382 0.024 1 562 53 53 THR HG2 H 1.318 0.013 1 563 53 53 THR C C 174.394 0.5 1 564 53 53 THR CA C 62.464 0.117 1 565 53 53 THR CB C 70.045 0.018 1 566 53 53 THR CG2 C 21.546 0.5 1 567 53 53 THR N N 113.896 0 1 568 54 54 VAL H H 8.114 0.031 1 569 54 54 VAL HA H 4.346 0.007 1 570 54 54 VAL HB H 2.254 0.05 1 571 54 54 VAL HG1 H 1.091 0.009 2 572 54 54 VAL C C 176.209 0.5 1 573 54 54 VAL CA C 62.128 0.071 1 574 54 54 VAL CB C 32.694 0.056 1 575 54 54 VAL CG1 C 20.727 0.5 1 576 54 54 VAL N N 122.467 0.002 1 577 55 55 THR H H 8.362 0.024 1 578 55 55 THR HA H 4.409 0.013 1 579 55 55 THR HB H 4.043 0.05 1 580 55 55 THR HG2 H 1.357 0.05 1 581 55 55 THR C C 173.648 0.5 1 582 55 55 THR CA C 61.875 0.029 1 583 55 55 THR CB C 69.86 0.048 1 584 55 55 THR CG2 C 21.371 0.5 1 585 55 55 THR N N 118.624 0 1 586 56 56 GLU H H 8.109 0.006 1 587 56 56 GLU HA H 4.592 0.05 1 588 56 56 GLU HB2 H 2.174 0.05 1 589 56 56 GLU HB3 H 2.174 0.05 1 590 56 56 GLU CA C 58.131 0.5 1 591 56 56 GLU CB C 30.616 0.5 1 592 56 56 GLU N N 128.453 0 1 stop_ save_