data_15537 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structures of two designed proteins with 88% sequence identity but different fold and function ; _BMRB_accession_number 15537 _BMRB_flat_file_name bmr15537.str _Entry_type original _Submission_date 2007-10-25 _Accession_date 2007-10-25 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Gb88 protein' 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" 309 "13C chemical shifts" 247 "15N chemical shifts" 57 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-11-03 original author . stop_ _Original_release_date 2008-11-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structures of two designed proteins with high sequence identity but different fold and function' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18796611 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 N. . 5 Orban John . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_volume 105 _Journal_issue 38 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 14412 _Page_last 14417 _Year 2008 _Details . loop_ _Keyword evolution folding nmr 'protein design' 'protein structure' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Gb88 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Gb88 $Gb88 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_Gb88 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Gb88 _Molecular_mass 6317.434 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 56 _Mol_residue_sequence ; TTYKLILNLKQAKEEAIKEL VDAATAEKYFKLYANAKTVE GVWTYKDETKTFTVTE ; 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 ALA 25 THR 26 ALA 27 GLU 28 LYS 29 TYR 30 PHE 31 LYS 32 LEU 33 TYR 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 THR 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 2014-05-12 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 PDB 2JWU "Solution Nmr Structures Of Two Designed Proteins With 88% Sequence Identity But Different Fold And Function" 100.00 56 100.00 100.00 1.10e-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 $Gb88 . . . . not applicable 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 $Gb88 'over expression in E. Coli' . not applicable . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Gb88_sample _Saveframe_category sample _Sample_type solution _Details '0.2~0.4 mM Gb88 protein + pH7 50 mM sodium phosphate + 50 mM sodium chloride + 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Gb88 . mM 0.2 0.4 '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 50 mM . . 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' H20 90 % . . 'natural abundance' D2O 10 % . . . stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.1 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 $Gb88_sample save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $Gb88_sample save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $Gb88_sample save_ save_3D_HBHA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $Gb88_sample save_ save_3D_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $Gb88_sample save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $Gb88_sample save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $Gb88_sample save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $Gb88_sample save_ save_3D_1H-13C_NOESY(aliphatic)_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY(aliphatic)' _Sample_label $Gb88_sample save_ save_3D_1H-13C_NOESY(aromatic)_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY(aromatic)' _Sample_label $Gb88_sample 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' 50 1 mM pH 7 0.1 pH pressure 1 . atm temperature 295 0.1 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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 $Gb88_sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Gb88 _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 H H 8.792 0.05 1 2 1 1 THR HA H 4.224 0.059 1 3 1 1 THR HB H 3.854 0.05 1 4 1 1 THR HG2 H 1.056 0.012 1 5 1 1 THR CA C 63.748 0.5 1 6 1 1 THR CB C 68.568 0.5 1 7 1 1 THR CG2 C 22.79 0.5 1 8 2 2 THR H H 8.719 0.025 1 9 2 2 THR HA H 4.251 0.042 1 10 2 2 THR HB H 3.854 0.05 1 11 2 2 THR HG2 H 1.042 0.016 1 12 2 2 THR C C 172.951 0.5 1 13 2 2 THR CA C 63.748 0.017 1 14 2 2 THR CB C 68.568 0.036 1 15 2 2 THR CG2 C 22.79 0.5 1 16 2 2 THR N N 123.894 0.5 1 17 3 3 TYR H H 8.841 0.043 1 18 3 3 TYR HA H 5.289 0.024 1 19 3 3 TYR HB2 H 3.381 0.038 2 20 3 3 TYR HB3 H 2.967 0.049 2 21 3 3 TYR HD1 H 7.137 0.048 1 22 3 3 TYR HD2 H 7.137 0.048 1 23 3 3 TYR HE1 H 6.597 0.042 1 24 3 3 TYR HE2 H 6.597 0.042 1 25 3 3 TYR C C 173.975 0.5 1 26 3 3 TYR CA C 57.85 0.049 1 27 3 3 TYR CB C 43.043 0.013 1 28 3 3 TYR CD1 C 133.102 0.5 1 29 3 3 TYR CD2 C 133.102 0.5 1 30 3 3 TYR CE1 C 117.552 0.5 1 31 3 3 TYR CE2 C 117.552 0.5 1 32 3 3 TYR N N 127.37 0.008 1 33 4 4 LYS H H 8.791 0.035 1 34 4 4 LYS HA H 5.344 0.027 1 35 4 4 LYS HB2 H 1.879 0.003 2 36 4 4 LYS HB3 H 1.724 0.037 2 37 4 4 LYS HG2 H 1.32 0.042 1 38 4 4 LYS HG3 H 1.32 0.042 1 39 4 4 LYS C C 173.055 0.5 1 40 4 4 LYS CA C 54.537 0.5 1 41 4 4 LYS CB C 35.881 0.015 1 42 4 4 LYS CE C 42.066 0.5 1 43 4 4 LYS CG C 25.249 0.5 1 44 4 4 LYS N N 121.038 0.02 1 45 5 5 LEU H H 9.005 0.026 1 46 5 5 LEU HA H 4.889 0.054 1 47 5 5 LEU HB2 H 0.881 0.044 2 48 5 5 LEU HB3 H -0.816 0.042 2 49 5 5 LEU HD1 H 0.284 0.007 2 50 5 5 LEU HD2 H 0.387 0.044 2 51 5 5 LEU HG H 0.555 0.05 1 52 5 5 LEU C C 174.789 0.5 1 53 5 5 LEU CA C 52.566 0.061 1 54 5 5 LEU CB C 44.174 0.055 1 55 5 5 LEU CD2 C 23.929 0.057 1 56 5 5 LEU CG C 26.303 0.5 1 57 5 5 LEU N N 126.547 0.018 1 58 6 6 ILE H H 9.104 0.025 1 59 6 6 ILE HA H 4.97 0.041 1 60 6 6 ILE HB H 2.423 0.026 1 61 6 6 ILE HG12 H 0.87 0.059 1 62 6 6 ILE HG13 H 0.87 0.059 1 63 6 6 ILE C C 174.69 0.5 1 64 6 6 ILE CA C 60.313 0.024 1 65 6 6 ILE CB C 38.652 0.055 1 66 6 6 ILE CG1 C 26.976 0.5 1 67 6 6 ILE CG2 C 16.951 0.5 1 68 6 6 ILE N N 126.502 0.023 1 69 7 7 LEU H H 8.907 0.033 1 70 7 7 LEU HA H 4.452 0.029 1 71 7 7 LEU HB2 H 1.676 0.034 2 72 7 7 LEU HB3 H 1.123 0.049 2 73 7 7 LEU HD1 H 0.731 0.02 2 74 7 7 LEU HD2 H 0.707 0.05 2 75 7 7 LEU HG H 0.61 0.012 1 76 7 7 LEU C C 174.573 0.5 1 77 7 7 LEU CA C 54.01 0.5 1 78 7 7 LEU CB C 41.072 0.5 1 79 7 7 LEU CD1 C 25.366 0.5 1 80 7 7 LEU CG C 26.245 0.5 1 81 7 7 LEU N N 126.037 0.165 1 82 8 8 ASN H H 8.941 0.039 1 83 8 8 ASN HA H 4.943 0.018 1 84 8 8 ASN HB2 H 2.753 0.046 2 85 8 8 ASN HB3 H 2.455 0.043 2 86 8 8 ASN HD21 H 6.977 0.024 2 87 8 8 ASN HD22 H 6.714 0.027 2 88 8 8 ASN C C 174.323 0.5 1 89 8 8 ASN CA C 51.785 0.5 1 90 8 8 ASN CB C 38.008 0.028 1 91 8 8 ASN N N 125.436 0.5 1 92 8 8 ASN ND2 N 111.414 0.034 1 93 9 9 LEU H H 7.636 0.027 1 94 9 9 LEU HA H 4.548 0.05 1 95 9 9 LEU HB2 H 1.936 0.004 2 96 9 9 LEU HB3 H 1.79 0.042 2 97 9 9 LEU HD1 H 0.715 0.05 2 98 9 9 LEU HG H 1.521 0.04 1 99 9 9 LEU C C 177.23 0.5 1 100 9 9 LEU CA C 53.502 0.019 1 101 9 9 LEU CB C 41.569 0.036 1 102 9 9 LEU CD1 C 22.878 0.5 1 103 9 9 LEU CG C 26.303 0.5 1 104 9 9 LEU N N 121.638 0.05 1 105 10 10 LYS H H 9.138 0.025 1 106 10 10 LYS HA H 3.964 0.052 1 107 10 10 LYS HB2 H 1.733 0.001 1 108 10 10 LYS HB3 H 1.733 0.001 1 109 10 10 LYS HE2 H 3.02 0.05 1 110 10 10 LYS HE3 H 3.02 0.05 1 111 10 10 LYS HG2 H 1.457 0.018 1 112 10 10 LYS HG3 H 1.457 0.018 1 113 10 10 LYS C C 179.119 0.5 1 114 10 10 LYS CA C 59.786 0.018 1 115 10 10 LYS CB C 31.825 0.002 1 116 10 10 LYS CD C 28.85 0.5 1 117 10 10 LYS CE C 41.598 0.5 1 118 10 10 LYS CG C 24.986 0.5 1 119 10 10 LYS N N 120.948 0.03 1 120 11 11 GLN H H 8.432 0.022 1 121 11 11 GLN HA H 4.325 0.048 1 122 11 11 GLN HB2 H 2.259 0.05 1 123 11 11 GLN HB3 H 2.259 0.05 1 124 11 11 GLN HG2 H 1.822 0.025 1 125 11 11 GLN HG3 H 1.822 0.025 1 126 11 11 GLN C C 175.294 0.5 1 127 11 11 GLN CA C 55.903 0.055 1 128 11 11 GLN CB C 29.207 0.028 1 129 11 11 GLN CG C 33.884 0.5 1 130 11 11 GLN N N 113.252 0.02 1 131 12 12 ALA H H 7.079 0.025 1 132 12 12 ALA HA H 4.318 0.039 1 133 12 12 ALA HB H 1.264 0.032 1 134 12 12 ALA C C 174.19 0.5 1 135 12 12 ALA CA C 52.507 0.036 1 136 12 12 ALA CB C 21.479 0.043 1 137 12 12 ALA N N 120.435 0.043 1 138 13 13 LYS H H 8.156 0.021 1 139 13 13 LYS HA H 5.197 0.026 1 140 13 13 LYS HB2 H 1.669 0.053 1 141 13 13 LYS HB3 H 1.669 0.053 1 142 13 13 LYS HE2 H 2.903 0.05 1 143 13 13 LYS HE3 H 2.903 0.05 1 144 13 13 LYS HG2 H 1.353 0.049 1 145 13 13 LYS HG3 H 1.353 0.049 1 146 13 13 LYS C C 176.127 0.5 1 147 13 13 LYS CA C 55.036 0.072 1 148 13 13 LYS CB C 33.89 0.039 1 149 13 13 LYS CD C 29.084 0.5 1 150 13 13 LYS CE C 42.081 0.5 1 151 13 13 LYS CG C 24.459 0.5 1 152 13 13 LYS N N 120.644 0.009 1 153 14 14 GLU H H 8.545 0.04 1 154 14 14 GLU HA H 4.629 0.04 1 155 14 14 GLU HB2 H 2.091 0.007 1 156 14 14 GLU HB3 H 2.091 0.007 1 157 14 14 GLU HG2 H 2.158 0.003 1 158 14 14 GLU HG3 H 2.158 0.003 1 159 14 14 GLU C C 173.875 0.5 1 160 14 14 GLU CA C 54.68 0.03 1 161 14 14 GLU CB C 34.319 0.132 1 162 14 14 GLU CG C 36.607 0.5 1 163 14 14 GLU N N 123.133 0.02 1 164 15 15 GLU H H 8.532 0.016 1 165 15 15 GLU HA H 5.465 0.039 1 166 15 15 GLU HB2 H 1.908 0.055 1 167 15 15 GLU HB3 H 1.908 0.055 1 168 15 15 GLU HG2 H 2.038 0.032 1 169 15 15 GLU HG3 H 2.038 0.032 1 170 15 15 GLU C C 175.284 0.5 1 171 15 15 GLU CG C 36.46 0.5 1 172 15 15 GLU N N 120.437 0.05 1 173 16 16 ALA H H 9.161 0.018 1 174 16 16 ALA HA H 4.731 0.027 1 175 16 16 ALA HB H 1.128 0.026 1 176 16 16 ALA C C 174.936 0.5 1 177 16 16 ALA CA C 51.278 0.028 1 178 16 16 ALA CB C 22.037 0.06 1 179 16 16 ALA N N 126.588 0.016 1 180 17 17 ILE H H 8.387 0.025 1 181 17 17 ILE HA H 5.325 0.055 1 182 17 17 ILE HB H 1.957 0.009 1 183 17 17 ILE HD1 H 0.812 0.043 1 184 17 17 ILE HG12 H 1.655 0.012 1 185 17 17 ILE HG13 H 1.655 0.012 1 186 17 17 ILE C C 176.066 0.5 1 187 17 17 ILE CD1 C 13.219 0.5 1 188 17 17 ILE CG1 C 27.328 0.5 1 189 17 17 ILE CG2 C 17.961 0.5 1 190 17 17 ILE N N 117.62 0.037 1 191 18 18 LYS H H 9.152 0.018 1 192 18 18 LYS HA H 4.385 0.051 1 193 18 18 LYS HB2 H 1.366 0.048 2 194 18 18 LYS HB3 H 1.274 0.02 2 195 18 18 LYS HD2 H 0.861 0.051 1 196 18 18 LYS HD3 H 0.861 0.051 1 197 18 18 LYS HE2 H 2.991 0.05 1 198 18 18 LYS HE3 H 2.991 0.05 1 199 18 18 LYS HG2 H 1.318 0.043 1 200 18 18 LYS HG3 H 1.318 0.043 1 201 18 18 LYS C C 173.587 0.5 1 202 18 18 LYS CA C 55.084 0.045 1 203 18 18 LYS CB C 36.862 0.027 1 204 18 18 LYS CD C 27.957 0.5 1 205 18 18 LYS CE C 42.593 0.5 1 206 18 18 LYS CG C 24.546 0.062 1 207 18 18 LYS N N 125.563 0.014 1 208 19 19 GLU H H 8.337 0.035 1 209 19 19 GLU HA H 4.907 0.046 1 210 19 19 GLU HB2 H 1.849 0.026 1 211 19 19 GLU HB3 H 1.849 0.026 1 212 19 19 GLU HG2 H 2.093 0.009 1 213 19 19 GLU HG3 H 2.093 0.009 1 214 19 19 GLU C C 175.687 0.5 1 215 19 19 GLU CA C 55.679 0.029 1 216 19 19 GLU CB C 29.158 0.018 1 217 19 19 GLU CG C 35.465 0.5 1 218 19 19 GLU N N 127.836 0.022 1 219 20 20 LEU H H 8.71 0.031 1 220 20 20 LEU HA H 4.798 0.037 1 221 20 20 LEU HB2 H 1.46 0.019 2 222 20 20 LEU HB3 H 1.35 0.027 2 223 20 20 LEU HD1 H 0.34 0.022 2 224 20 20 LEU HG H 1.408 0.05 1 225 20 20 LEU C C 177.829 0.5 1 226 20 20 LEU CA C 53.519 0.203 1 227 20 20 LEU CB C 47.902 0.081 1 228 20 20 LEU CD1 C 23.793 0.5 1 229 20 20 LEU CG C 23.332 0.5 1 230 20 20 LEU N N 127.24 0.002 1 231 21 21 VAL H H 8.236 0.021 1 232 21 21 VAL HA H 3.947 0.003 1 233 21 21 VAL HB H 2.057 0.055 1 234 21 21 VAL HG1 H 0.909 0.052 2 235 21 21 VAL C C 175.301 0.5 1 236 21 21 VAL CA C 64.879 0.1 1 237 21 21 VAL CB C 32.29 0.5 1 238 21 21 VAL CG1 C 20.127 0.5 1 239 21 21 VAL N N 116.513 0.099 1 240 22 22 ASP H H 7.071 0.032 1 241 22 22 ASP HA H 4.028 0.027 1 242 22 22 ASP HB2 H 3.564 0.027 2 243 22 22 ASP HB3 H 2.972 0.039 2 244 22 22 ASP C C 172.221 0.5 1 245 22 22 ASP CA C 52.983 0.096 1 246 22 22 ASP CB C 42.107 0.055 1 247 22 22 ASP N N 115.04 0.022 1 248 23 23 ALA H H 8.332 0.025 1 249 23 23 ALA HA H 4.136 0.02 1 250 23 23 ALA HB H 1.264 0.022 1 251 23 23 ALA C C 179.56 0.5 1 252 23 23 ALA CA C 55.215 0.032 1 253 23 23 ALA CB C 17.337 0.039 1 254 23 23 ALA N N 121.322 0.044 1 255 24 24 ALA H H 8.168 0.034 1 256 24 24 ALA HA H 4 0.038 1 257 24 24 ALA HB H 1.234 0.049 1 258 24 24 ALA C C 181.17 0.5 1 259 24 24 ALA CA C 54.771 0.027 1 260 24 24 ALA CB C 17.274 0.029 1 261 24 24 ALA N N 122.44 0.002 1 262 25 25 THR H H 8.444 0.004 1 263 25 25 THR HA H 3.924 0.041 1 264 25 25 THR HB H 3.752 0.029 1 265 25 25 THR HG2 H 1.159 0.011 1 266 25 25 THR C C 176.695 0.5 1 267 25 25 THR CA C 66.636 0.018 1 268 25 25 THR CB C 68.177 0.5 1 269 25 25 THR CG2 C 23.727 0.5 1 270 25 25 THR N N 117.219 0.01 1 271 26 26 ALA H H 7.755 0.035 1 272 26 26 ALA HA H 3.427 0.028 1 273 26 26 ALA HB H 0.657 0.035 1 274 26 26 ALA C C 176.844 0.5 1 275 26 26 ALA CA C 55.025 0.028 1 276 26 26 ALA CB C 17.772 0.024 1 277 26 26 ALA N N 125.147 0.003 1 278 27 27 GLU H H 8.412 0.031 1 279 27 27 GLU HA H 2.758 0.033 1 280 27 27 GLU HB2 H 1.957 0.044 1 281 27 27 GLU HB3 H 1.957 0.044 1 282 27 27 GLU HG2 H 1.688 0.015 1 283 27 27 GLU HG3 H 1.688 0.015 1 284 27 27 GLU C C 177.417 0.5 1 285 27 27 GLU CA C 59.932 0.02 1 286 27 27 GLU CB C 28.943 0.02 1 287 27 27 GLU CG C 35.575 0.016 1 288 27 27 GLU N N 119.203 0.014 1 289 28 28 LYS H H 7.013 0.043 1 290 28 28 LYS HA H 3.626 0.025 1 291 28 28 LYS HB2 H 1.682 0.025 1 292 28 28 LYS HB3 H 1.682 0.025 1 293 28 28 LYS HE2 H 2.859 0.05 1 294 28 28 LYS HE3 H 2.859 0.05 1 295 28 28 LYS HG2 H 1.337 0.05 1 296 28 28 LYS HG3 H 1.337 0.05 1 297 28 28 LYS C C 178.802 0.5 1 298 28 28 LYS CA C 59.572 0.045 1 299 28 28 LYS CB C 32.29 0.048 1 300 28 28 LYS CD C 28.879 0.5 1 301 28 28 LYS CE C 42.461 0.5 1 302 28 28 LYS CG C 26.157 0.5 1 303 28 28 LYS N N 116.415 0.012 1 304 29 29 TYR H H 7.815 0.045 1 305 29 29 TYR HA H 3.841 0.021 1 306 29 29 TYR HB2 H 2.785 0.021 1 307 29 29 TYR HB3 H 2.392 0.04 1 308 29 29 TYR HD1 H 6.39 0.032 1 309 29 29 TYR HD2 H 6.39 0.032 1 310 29 29 TYR HE1 H 6.683 0.02 1 311 29 29 TYR HE2 H 6.683 0.02 1 312 29 29 TYR C C 178.466 0.5 1 313 29 29 TYR CA C 61.703 0.014 1 314 29 29 TYR CB C 38.193 0.075 1 315 29 29 TYR CD1 C 132.698 0.5 1 316 29 29 TYR CD2 C 132.698 0.5 1 317 29 29 TYR CE1 C 123.19 0.5 1 318 29 29 TYR CE2 C 123.19 0.5 1 319 29 29 TYR N N 119.36 0.019 1 320 30 30 PHE H H 8.979 0.037 1 321 30 30 PHE HA H 4.451 0.018 1 322 30 30 PHE HB2 H 3.246 0.035 2 323 30 30 PHE HB3 H 2.665 0.028 2 324 30 30 PHE HD1 H 6.64 0.054 1 325 30 30 PHE HD2 H 6.64 0.054 1 326 30 30 PHE HE1 H 7.063 0.041 1 327 30 30 PHE HE2 H 7.063 0.041 1 328 30 30 PHE C C 178.342 0.5 1 329 30 30 PHE CA C 59.395 0.122 1 330 30 30 PHE CB C 37.451 0.014 1 331 30 30 PHE CD1 C 131.007 0.019 1 332 30 30 PHE CD2 C 131.007 0.019 1 333 30 30 PHE CE1 C 130.017 0.5 1 334 30 30 PHE CE2 C 130.017 0.5 1 335 30 30 PHE N N 119.088 0.033 1 336 31 31 LYS H H 8.464 0.05 1 337 31 31 LYS HA H 3.983 0.023 1 338 31 31 LYS HB2 H 1.582 0.028 2 339 31 31 LYS HB3 H 1.386 0.018 2 340 31 31 LYS HD2 H 1.535 0.015 1 341 31 31 LYS HD3 H 1.535 0.015 1 342 31 31 LYS HG2 H 0.674 0.035 1 343 31 31 LYS HG3 H 0.674 0.035 1 344 31 31 LYS C C 179.506 0.5 1 345 31 31 LYS CA C 60.031 0.096 1 346 31 31 LYS CB C 31.236 0.033 1 347 31 31 LYS CD C 28.85 0.5 1 348 31 31 LYS CG C 26.099 0.001 1 349 31 31 LYS N N 122.22 0.015 1 350 32 32 LEU H H 7.314 0.026 1 351 32 32 LEU HA H 3.99 0.023 1 352 32 32 LEU HB2 H 1.693 0.055 2 353 32 32 LEU HB3 H 1.461 0.048 2 354 32 32 LEU HD1 H 0.752 0.039 2 355 32 32 LEU HG H 1.478 0.041 1 356 32 32 LEU C C 179.565 0.5 1 357 32 32 LEU CA C 58.069 0.066 1 358 32 32 LEU CB C 41.329 0.077 1 359 32 32 LEU CD1 C 21.21 0.5 1 360 32 32 LEU CG C 25.601 0.5 1 361 32 32 LEU N N 120.642 0.058 1 362 33 33 TYR H H 8.018 0.058 1 363 33 33 TYR HA H 3.999 0.02 1 364 33 33 TYR HB2 H 3.15 0.044 2 365 33 33 TYR HB3 H 2.651 0.032 2 366 33 33 TYR HD1 H 6.878 0.045 1 367 33 33 TYR HD2 H 6.878 0.045 1 368 33 33 TYR HE1 H 6.723 0.053 1 369 33 33 TYR HE2 H 6.723 0.053 1 370 33 33 TYR HH H 6.763 0.05 1 371 33 33 TYR C C 177.598 0.5 1 372 33 33 TYR CA C 61.107 0.011 1 373 33 33 TYR CB C 39.081 0.034 1 374 33 33 TYR CD1 C 132.311 0.5 1 375 33 33 TYR CD2 C 132.311 0.5 1 376 33 33 TYR CE1 C 117.688 0.5 1 377 33 33 TYR CE2 C 117.688 0.5 1 378 33 33 TYR N N 122.222 0.053 1 379 34 34 ALA H H 8.794 0.026 1 380 34 34 ALA HA H 3.783 0.034 1 381 34 34 ALA HB H 1.645 0.035 1 382 34 34 ALA C C 179.307 0.5 1 383 34 34 ALA CA C 54.459 0.029 1 384 34 34 ALA CB C 18.376 0.123 1 385 34 34 ALA N N 119.675 0.018 1 386 35 35 ASN H H 8.156 0.044 1 387 35 35 ASN HA H 4.489 0.05 1 388 35 35 ASN HB2 H 2.784 0.021 1 389 35 35 ASN HB3 H 2.784 0.021 1 390 35 35 ASN C C 177.869 0.5 1 391 35 35 ASN CA C 56.41 0.059 1 392 35 35 ASN CB C 38.339 0.027 1 393 35 35 ASN N N 117.882 0.005 1 394 36 36 ALA H H 7.804 0.015 1 395 36 36 ALA HA H 4.087 0.042 1 396 36 36 ALA HB H 1.334 0.011 1 397 36 36 ALA C C 178.579 0.5 1 398 36 36 ALA CA C 53.893 0.5 1 399 36 36 ALA CB C 17.782 0.053 1 400 36 36 ALA N N 121.244 0.01 1 401 37 37 LYS H H 7.38 0.052 1 402 37 37 LYS HA H 4.164 0.033 1 403 37 37 LYS HB2 H 1.771 0.025 1 404 37 37 LYS HB3 H 1.771 0.025 1 405 37 37 LYS HD2 H 1.516 0.013 1 406 37 37 LYS HD3 H 1.516 0.013 1 407 37 37 LYS HG2 H 1.158 0.018 1 408 37 37 LYS HG3 H 1.158 0.018 1 409 37 37 LYS C C 175.831 0.5 1 410 37 37 LYS CA C 56.02 0.017 1 411 37 37 LYS CB C 32.876 0.5 1 412 37 37 LYS CD C 29.113 0.5 1 413 37 37 LYS CE C 41.407 0.5 1 414 37 37 LYS CG C 24.576 0.5 1 415 37 37 LYS N N 116.585 0.026 1 416 38 38 THR H H 7.891 0.008 1 417 38 38 THR HA H 4.144 0.049 1 418 38 38 THR HB H 4.237 0.026 1 419 38 38 THR HG2 H 1.027 0.004 1 420 38 38 THR C C 172.82 0.5 1 421 38 38 THR CA C 61.719 0.023 1 422 38 38 THR CB C 68.688 0.196 1 423 38 38 THR CG2 C 21.824 0.5 1 424 38 38 THR N N 113.375 0.002 1 425 39 39 VAL H H 7.939 0.01 1 426 39 39 VAL HA H 4.148 0.026 1 427 39 39 VAL HB H 1.712 0.052 1 428 39 39 VAL HG1 H 0.728 0.045 2 429 39 39 VAL C C 174.525 0.5 1 430 39 39 VAL CA C 62.125 0.007 1 431 39 39 VAL CB C 32.72 0.051 1 432 39 39 VAL CG1 C 20.747 0.016 1 433 39 39 VAL N N 120.564 0.003 1 434 40 40 GLU H H 8.586 0.021 1 435 40 40 GLU HA H 4.533 0.024 1 436 40 40 GLU HB2 H 1.851 0.03 1 437 40 40 GLU HB3 H 1.851 0.03 1 438 40 40 GLU HG2 H 2.128 0.051 1 439 40 40 GLU HG3 H 2.128 0.051 1 440 40 40 GLU C C 175.158 0.5 1 441 40 40 GLU CA C 55.211 0.022 1 442 40 40 GLU CB C 31.13 0.017 1 443 40 40 GLU CG C 36.051 0.5 1 444 40 40 GLU N N 126.113 0.283 1 445 41 41 GLY H H 8.042 0.017 1 446 41 41 GLY HA2 H 4.059 0.037 2 447 41 41 GLY HA3 H 3.533 0.042 2 448 41 41 GLY C C 174.994 0.5 1 449 41 41 GLY CA C 45.3 0.071 1 450 41 41 GLY N N 107.727 0.053 1 451 42 42 VAL H H 8.349 0.013 1 452 42 42 VAL HA H 4.303 0.032 1 453 42 42 VAL HB H 1.92 0.049 1 454 42 42 VAL HG1 H 0.982 0.043 2 455 42 42 VAL C C 176.649 0.5 1 456 42 42 VAL CA C 62.243 0.008 1 457 42 42 VAL CB C 33.763 0.2 1 458 42 42 VAL CG1 C 20.888 0.5 1 459 42 42 VAL N N 121.379 0.024 1 460 43 43 TRP H H 9.25 0.021 1 461 43 43 TRP HA H 5.104 0.038 1 462 43 43 TRP HB2 H 3.246 0.032 2 463 43 43 TRP HB3 H 3.108 0.017 2 464 43 43 TRP HD1 H 7.338 0.041 1 465 43 43 TRP HE1 H 10.366 0.034 1 466 43 43 TRP HE3 H 7.545 0.035 1 467 43 43 TRP HH2 H 6.752 0.049 1 468 43 43 TRP HZ2 H 7.269 0.027 1 469 43 43 TRP HZ3 H 6.537 0.014 1 470 43 43 TRP C C 177.089 0.5 1 471 43 43 TRP CA C 57.991 0.5 1 472 43 43 TRP CB C 29.904 0.066 1 473 43 43 TRP CD1 C 126.082 0.5 1 474 43 43 TRP CE3 C 119.604 0.5 1 475 43 43 TRP CZ2 C 114.668 0.5 1 476 43 43 TRP CZ3 C 120.65 0.5 1 477 43 43 TRP N N 130.568 0.006 1 478 43 43 TRP NE1 N 130.764 0.5 1 479 44 44 THR H H 9.219 0.018 1 480 44 44 THR HA H 4.694 0.031 1 481 44 44 THR HB H 4.108 0.037 1 482 44 44 THR HG2 H 1.126 0.02 1 483 44 44 THR C C 172.706 0.5 1 484 44 44 THR CA C 60.957 0.019 1 485 44 44 THR CB C 72.616 0.008 1 486 44 44 THR CG2 C 21.649 0.5 1 487 44 44 THR N N 114.918 0.026 1 488 45 45 TYR H H 8.553 0.043 1 489 45 45 TYR HA H 5.002 0.039 1 490 45 45 TYR HB2 H 2.788 0.042 2 491 45 45 TYR HB3 H 2.445 0.018 2 492 45 45 TYR HE1 H 6.287 0.043 1 493 45 45 TYR HE2 H 6.287 0.043 1 494 45 45 TYR C C 173.745 0.5 1 495 45 45 TYR CA C 57.249 0.113 1 496 45 45 TYR CB C 41.719 0.169 1 497 45 45 TYR CE1 C 117.351 0.5 1 498 45 45 TYR CE2 C 117.351 0.5 1 499 45 45 TYR N N 121.49 0.037 1 500 46 46 LYS H H 7.348 0.019 1 501 46 46 LYS HA H 4.222 0.048 1 502 46 46 LYS HB2 H 1.713 0.051 1 503 46 46 LYS HB3 H 1.713 0.051 1 504 46 46 LYS HD2 H 1.244 0.012 1 505 46 46 LYS HD3 H 1.244 0.012 1 506 46 46 LYS HG2 H 0.731 0.011 1 507 46 46 LYS HG3 H 0.731 0.011 1 508 46 46 LYS C C 175.715 0.5 1 509 46 46 LYS CA C 53.576 0.113 1 510 46 46 LYS CB C 33.582 0.023 1 511 46 46 LYS CD C 29.064 0.028 1 512 46 46 LYS CE C 41.232 0.5 1 513 46 46 LYS CG C 24.752 0.5 1 514 46 46 LYS N N 129.62 0.027 1 515 47 47 ASP H H 8.578 0.031 1 516 47 47 ASP HA H 4.126 0.053 1 517 47 47 ASP HB2 H 2.803 0.024 2 518 47 47 ASP HB3 H 2.414 0.001 2 519 47 47 ASP C C 179.207 0.5 1 520 47 47 ASP CA C 57.191 0.032 1 521 47 47 ASP CB C 41.969 0.016 1 522 47 47 ASP N N 125.757 0.035 1 523 48 48 GLU H H 9.445 0.021 1 524 48 48 GLU HA H 3.918 0.038 1 525 48 48 GLU HB2 H 1.86 0.032 1 526 48 48 GLU HB3 H 1.86 0.032 1 527 48 48 GLU HG2 H 2.244 0.031 1 528 48 48 GLU HG3 H 2.244 0.031 1 529 48 48 GLU C C 177.578 0.5 1 530 48 48 GLU CA C 60.066 0.04 1 531 48 48 GLU CB C 29.343 0.02 1 532 48 48 GLU CG C 36.577 0.5 1 533 48 48 GLU N N 117.612 0.006 1 534 49 49 THR H H 6.624 0.018 1 535 49 49 THR HA H 4.414 0.022 1 536 49 49 THR HB H 4.233 0.05 1 537 49 49 THR HG2 H 0.958 0.012 1 538 49 49 THR C C 175.232 0.5 1 539 49 49 THR CA C 59.873 0.009 1 540 49 49 THR CB C 69.188 0.022 1 541 49 49 THR CG2 C 22.264 0.5 1 542 49 49 THR N N 103.078 0.021 1 543 50 50 LYS H H 7.828 0.019 1 544 50 50 LYS HA H 4.139 0.02 1 545 50 50 LYS HB2 H 1.923 0.045 1 546 50 50 LYS HB3 H 1.923 0.045 1 547 50 50 LYS HG2 H 1.169 0.016 1 548 50 50 LYS HG3 H 1.169 0.016 1 549 50 50 LYS C C 174.786 0.5 1 550 50 50 LYS CA C 55.981 0.016 1 551 50 50 LYS CB C 29.258 0.012 1 552 50 50 LYS CD C 27.152 0.5 1 553 50 50 LYS CG C 23.873 0.5 1 554 50 50 LYS N N 123.628 0.009 1 555 51 51 THR H H 7.216 0.04 1 556 51 51 THR HA H 5.433 0.031 1 557 51 51 THR HB H 3.617 0.003 1 558 51 51 THR HG2 H 0.868 0.053 1 559 51 51 THR C C 174.574 0.5 1 560 51 51 THR CA C 62.224 0.065 1 561 51 51 THR CB C 72.346 0.031 1 562 51 51 THR CG2 C 20.654 0.5 1 563 51 51 THR N N 110.763 0.02 1 564 52 52 PHE H H 10.222 0.016 1 565 52 52 PHE HA H 5.447 0.05 1 566 52 52 PHE HB2 H 3.125 0.035 2 567 52 52 PHE HB3 H 2.995 0.051 2 568 52 52 PHE HD1 H 7.655 0.052 1 569 52 52 PHE HD2 H 7.655 0.052 1 570 52 52 PHE HE1 H 7.047 0.04 1 571 52 52 PHE HE2 H 7.047 0.04 1 572 52 52 PHE C C 174.401 0.5 1 573 52 52 PHE CA C 57.269 0.029 1 574 52 52 PHE CB C 42.143 0.047 1 575 52 52 PHE CD1 C 131.914 0.5 1 576 52 52 PHE CD2 C 131.914 0.5 1 577 52 52 PHE CE1 C 132.641 0.5 1 578 52 52 PHE CE2 C 132.641 0.5 1 579 52 52 PHE N N 130.993 0.029 1 580 53 53 THR H H 9.099 0.02 1 581 53 53 THR HA H 5.108 0.03 1 582 53 53 THR HB H 3.708 0.047 1 583 53 53 THR HG2 H 0.887 0.039 1 584 53 53 THR C C 172.565 0.5 1 585 53 53 THR CA C 61.737 0.172 1 586 53 53 THR CB C 70.663 0.206 1 587 53 53 THR CG2 C 20.683 0.5 1 588 53 53 THR N N 117.968 0.024 1 589 54 54 VAL H H 8.496 0.042 1 590 54 54 VAL HA H 4.41 0.033 1 591 54 54 VAL HB H 0.379 0.026 1 592 54 54 VAL HG1 H 0.238 0.028 2 593 54 54 VAL HG2 H -0.689 0.036 2 594 54 54 VAL C C 173.79 0.5 1 595 54 54 VAL CA C 59.103 0.048 1 596 54 54 VAL CB C 32.651 0.131 1 597 54 54 VAL CG1 C 18.956 0.5 1 598 54 54 VAL CG2 C 18.956 0.5 1 599 54 54 VAL N N 125.071 0.039 1 600 55 55 THR H H 8.265 0.032 1 601 55 55 THR HA H 4.792 0.048 1 602 55 55 THR HB H 3.868 0.037 1 603 55 55 THR HG2 H 1.132 0.037 1 604 55 55 THR C C 173.789 0.5 1 605 55 55 THR CA C 61.035 0.5 1 606 55 55 THR CB C 71.261 0.034 1 607 55 55 THR CG2 C 21.268 0.5 1 608 55 55 THR N N 122.202 0.021 1 609 56 56 GLU H H 7.885 0.019 1 610 56 56 GLU HA H 4.739 0.015 1 611 56 56 GLU CA C 58.342 0.5 1 612 56 56 GLU CB C 31.705 0.5 1 613 56 56 GLU N N 130.945 0.02 1 stop_ save_