data_15535 ####################### # 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 15535 _BMRB_flat_file_name bmr15535.str _Entry_type original _Submission_date 2007-10-24 _Accession_date 2007-10-24 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'solution structure of Ga88' 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" 288 "13C chemical shifts" 238 "15N chemical shifts" 56 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-26 update BMRB 'update entity name' 2008-11-03 original author 'original release' stop_ 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 Ga88 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Ga88 $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 Ga88 _Molecular_mass 6317.434 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 56 _Mol_residue_sequence ; TTYKLILNLKQAKEEAIKEL VDAGIAEKYIKLIANAKTVE GVWTLKDEILTFTVTE ; 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 ILE 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 LEU 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 2JWS "Solution Nmr Structures Of Two Designed Proteins With 88% Sequence Identity But Different Fold And Function" 100.00 56 100.00 100.00 2.11e-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 . . . . 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 $entity 'over expression in E. Coli' . not applicable . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Ga88 _Saveframe_category sample _Sample_type solution _Details '0.2~0.4 mM Ga88 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 $entity . 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 $Ga88 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $Ga88 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $Ga88 save_ save_3D_HBHA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $Ga88 save_ save_3D_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $Ga88 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $Ga88 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $Ga88 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $Ga88 save_ save_3D_1H-13C_NOESY(aliphatic)_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY(aliphatic)' _Sample_label $Ga88 save_ save_3D_1H-13C_NOESY(aromatic)_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY(aromatic)' _Sample_label $Ga88 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 $Ga88 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Ga88 _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 CA C 60.107 0.5 1 2 1 1 THR CB C 68.448 0.5 1 3 2 2 THR H H 7.97 0.048 1 4 2 2 THR HA H 4.183 0.044 1 5 2 2 THR HB H 3.951 0.053 1 6 2 2 THR HG2 H 1.035 0.032 1 7 2 2 THR C C 173.875 0.5 1 8 2 2 THR CA C 61.768 0.5 1 9 2 2 THR CB C 69.631 0.014 1 10 2 2 THR CG2 C 21.581 0.5 1 11 2 2 THR N N 128.423 0.002 1 12 3 3 TYR H H 8.247 0.036 1 13 3 3 TYR HA H 4.271 0.037 1 14 3 3 TYR HB2 H 2.688 0.041 1 15 3 3 TYR HB3 H 2.688 0.041 1 16 3 3 TYR HD1 H 7.019 0.036 1 17 3 3 TYR HD2 H 7.019 0.036 1 18 3 3 TYR HE1 H 6.859 0.029 1 19 3 3 TYR HE2 H 6.859 0.029 1 20 3 3 TYR C C 175.714 0.5 1 21 3 3 TYR CA C 58.145 0.044 1 22 3 3 TYR CB C 38.753 0.222 1 23 3 3 TYR CE1 C 118.612 0.5 1 24 3 3 TYR CE2 C 118.612 0.5 1 25 3 3 TYR N N 123.871 0.049 1 26 4 4 LYS H H 8.009 0.045 1 27 4 4 LYS HA H 3.963 0.033 1 28 4 4 LYS HB2 H 1.466 0.013 1 29 4 4 LYS HB3 H 1.466 0.013 1 30 4 4 LYS HE2 H 2.623 0.058 1 31 4 4 LYS HE3 H 2.623 0.058 1 32 4 4 LYS HG2 H 1.084 0.05 1 33 4 4 LYS HG3 H 1.084 0.05 1 34 4 4 LYS C C 175.979 0.5 1 35 4 4 LYS CA C 56.821 0.022 1 36 4 4 LYS CB C 32.981 0.5 1 37 4 4 LYS CG C 24.591 0.5 1 38 4 4 LYS N N 122.309 0.034 1 39 5 5 LEU H H 7.918 0.033 1 40 5 5 LEU HA H 4.151 0.017 1 41 5 5 LEU HB2 H 1.448 0.026 1 42 5 5 LEU HB3 H 1.448 0.026 1 43 5 5 LEU HD1 H 0.764 0.016 2 44 5 5 LEU HG H 1.571 0.05 1 45 5 5 LEU C C 176.945 0.5 1 46 5 5 LEU CA C 55.32 0.023 1 47 5 5 LEU CB C 42.054 0.004 1 48 5 5 LEU CD1 C 24.708 0.5 1 49 5 5 LEU CD2 C 23.712 0.5 1 50 5 5 LEU CG C 26.912 0.5 1 51 5 5 LEU N N 121.83 0.067 1 52 6 6 ILE H H 7.974 0.023 1 53 6 6 ILE HA H 3.959 0.047 1 54 6 6 ILE HB H 1.822 0.018 1 55 6 6 ILE HD1 H 0.764 0.053 1 56 6 6 ILE HG12 H 1.416 0.01 1 57 6 6 ILE HG13 H 1.416 0.01 1 58 6 6 ILE HG2 H 1.054 0.007 1 59 6 6 ILE C C 176.11 0.5 1 60 6 6 ILE CA C 61.287 0.042 1 61 6 6 ILE CB C 38.228 0.02 1 62 6 6 ILE CD1 C 12.355 0.5 1 63 6 6 ILE CG1 C 27.225 0.5 1 64 6 6 ILE CG2 C 17.682 0.5 1 65 6 6 ILE N N 121.898 0.043 1 66 7 7 LEU H H 8.071 0.051 1 67 7 7 LEU HA H 4.316 0.027 1 68 7 7 LEU HB2 H 1.544 0.027 1 69 7 7 LEU HB3 H 1.544 0.027 1 70 7 7 LEU HD1 H 0.753 0.047 2 71 7 7 LEU HG H 1.615 0.05 1 72 7 7 LEU C C 176.915 0.5 1 73 7 7 LEU CA C 55.177 0.037 1 74 7 7 LEU CB C 43.08 0.005 1 75 7 7 LEU CG C 25.235 0.5 1 76 7 7 LEU N N 125.296 0.032 1 77 8 8 ASN H H 8.021 0.028 1 78 8 8 ASN HA H 4.57 0.047 1 79 8 8 ASN HB2 H 2.875 0.031 1 80 8 8 ASN HB3 H 2.875 0.031 1 81 8 8 ASN C C 175.203 0.5 1 82 8 8 ASN CA C 52.32 0.017 1 83 8 8 ASN CB C 39.229 0.032 1 84 8 8 ASN N N 117.805 0.046 1 85 9 9 LEU H H 8.385 0.007 1 86 9 9 LEU HA H 3.718 0.019 1 87 9 9 LEU HB2 H 1.692 0.022 2 88 9 9 LEU HB3 H 1.266 0.029 2 89 9 9 LEU HD1 H 0.714 0.037 2 90 9 9 LEU HD2 H 0.4 0.05 2 91 9 9 LEU HG H 1.651 0.05 1 92 9 9 LEU C C 177.15 0.5 1 93 9 9 LEU CA C 58.501 0.021 1 94 9 9 LEU CB C 42.085 0.013 1 95 9 9 LEU CD1 C 23.478 0.5 1 96 9 9 LEU CG C 25.762 0.5 1 97 9 9 LEU N N 122.11 0.04 1 98 10 10 LYS H H 8.027 0.03 1 99 10 10 LYS HA H 3.824 0.036 1 100 10 10 LYS HB2 H 1.838 0.032 1 101 10 10 LYS HB3 H 1.838 0.032 1 102 10 10 LYS HG2 H 1.365 0.003 1 103 10 10 LYS HG3 H 1.365 0.003 1 104 10 10 LYS C C 178.555 0.5 1 105 10 10 LYS CA C 59.893 0.012 1 106 10 10 LYS CB C 32.143 0.022 1 107 10 10 LYS CE C 42.564 0.5 1 108 10 10 LYS CG C 24.942 0.5 1 109 10 10 LYS N N 118.739 0.034 1 110 11 11 GLN H H 7.574 0.037 1 111 11 11 GLN HA H 3.984 0.031 1 112 11 11 GLN HB2 H 2.09 0.019 1 113 11 11 GLN HB3 H 2.09 0.019 1 114 11 11 GLN HG2 H 2.425 0.024 1 115 11 11 GLN HG3 H 2.425 0.024 1 116 11 11 GLN C C 175.218 0.5 1 117 11 11 GLN CA C 59.252 0.05 1 118 11 11 GLN CB C 29.579 0.058 1 119 11 11 GLN CG C 36.182 0.5 1 120 11 11 GLN N N 117.396 0.042 1 121 12 12 ALA H H 8.432 0.028 1 122 12 12 ALA HA H 4.001 0.058 1 123 12 12 ALA HB H 1.119 0.047 1 124 12 12 ALA C C 179.374 0.5 1 125 12 12 ALA CA C 55.373 0.041 1 126 12 12 ALA CB C 18.214 0.082 1 127 12 12 ALA N N 122.547 0.042 1 128 13 13 LYS H H 8.276 0.025 1 129 13 13 LYS HA H 3.404 0.044 1 130 13 13 LYS HB2 H 1.851 0.014 1 131 13 13 LYS HB3 H 1.851 0.014 1 132 13 13 LYS HD2 H 1.501 0.047 1 133 13 13 LYS HD3 H 1.501 0.047 1 134 13 13 LYS HG2 H 0.854 0.021 1 135 13 13 LYS HG3 H 0.854 0.021 1 136 13 13 LYS C C 178.467 0.5 1 137 13 13 LYS CA C 60.801 0.034 1 138 13 13 LYS CB C 33.111 0.048 1 139 13 13 LYS CE C 42.915 0.5 1 140 13 13 LYS CG C 22.438 0.5 1 141 13 13 LYS N N 116.459 0.01 1 142 14 14 GLU H H 7.84 0.021 1 143 14 14 GLU HA H 3.755 0.042 1 144 14 14 GLU HB2 H 1.909 0.028 1 145 14 14 GLU HB3 H 1.909 0.028 1 146 14 14 GLU HG2 H 2.174 0.031 1 147 14 14 GLU HG3 H 2.174 0.031 1 148 14 14 GLU C C 177.72 0.5 1 149 14 14 GLU CA C 59.737 0.015 1 150 14 14 GLU CB C 29.453 0.011 1 151 14 14 GLU CG C 36.193 0.5 1 152 14 14 GLU N N 116.581 0.024 1 153 15 15 GLU H H 8.269 0.026 1 154 15 15 GLU HA H 3.961 0.024 1 155 15 15 GLU HB2 H 1.94 0.053 1 156 15 15 GLU HB3 H 1.94 0.053 1 157 15 15 GLU HG2 H 2.448 0.022 1 158 15 15 GLU HG3 H 2.448 0.022 1 159 15 15 GLU C C 178.438 0.5 1 160 15 15 GLU CA C 58.383 0.019 1 161 15 15 GLU CB C 28.994 0.008 1 162 15 15 GLU CG C 33.842 0.5 1 163 15 15 GLU N N 115.657 0.072 1 164 16 16 ALA H H 8.5 0.044 1 165 16 16 ALA HA H 3.939 0.042 1 166 16 16 ALA HB H 1.069 0.043 1 167 16 16 ALA C C 179.33 0.5 1 168 16 16 ALA CA C 55.401 0.04 1 169 16 16 ALA CB C 18.98 0.055 1 170 16 16 ALA N N 122.087 0.03 1 171 17 17 ILE H H 8.598 0.059 1 172 17 17 ILE HA H 3.334 0.04 1 173 17 17 ILE HB H 1.73 0.015 1 174 17 17 ILE HD1 H 0.705 0.036 1 175 17 17 ILE C C 177.12 0.5 1 176 17 17 ILE CA C 66.876 0.02 1 177 17 17 ILE CB C 37.817 0.008 1 178 17 17 ILE CG1 C 30.972 0.5 1 179 17 17 ILE CG2 C 21.488 0.5 1 180 17 17 ILE N N 117.395 0.03 1 181 18 18 LYS H H 7.633 0.051 1 182 18 18 LYS HA H 3.748 0.051 1 183 18 18 LYS HB2 H 1.715 0.017 1 184 18 18 LYS HB3 H 1.715 0.017 1 185 18 18 LYS HE2 H 2.824 0.054 1 186 18 18 LYS HE3 H 2.824 0.054 1 187 18 18 LYS HG2 H 1.282 0.014 1 188 18 18 LYS HG3 H 1.282 0.014 1 189 18 18 LYS C C 179.199 0.5 1 190 18 18 LYS CA C 60.001 0.029 1 191 18 18 LYS CB C 32.538 0.5 1 192 18 18 LYS CG C 24.708 0.5 1 193 18 18 LYS N N 119.143 0.043 1 194 19 19 GLU H H 8.192 0.046 1 195 19 19 GLU HA H 3.942 0.059 1 196 19 19 GLU HB2 H 2.036 0.03 1 197 19 19 GLU HB3 H 2.036 0.03 1 198 19 19 GLU HG2 H 2.4 0.023 1 199 19 19 GLU HG3 H 2.4 0.023 1 200 19 19 GLU C C 179.813 0.5 1 201 19 19 GLU CA C 59.577 0.008 1 202 19 19 GLU CB C 29.756 0.5 1 203 19 19 GLU CG C 36.446 0.5 1 204 19 19 GLU N N 118.201 0.029 1 205 20 20 LEU H H 8.128 0.053 1 206 20 20 LEU HA H 3.877 0.041 1 207 20 20 LEU HB2 H 1.909 0.038 1 208 20 20 LEU HB3 H 1.909 0.038 1 209 20 20 LEU HD1 H 0.694 0.042 2 210 20 20 LEU HG H 1.14 0.024 1 211 20 20 LEU C C 178.906 0.5 1 212 20 20 LEU CA C 58.171 0.054 1 213 20 20 LEU CB C 41.496 0.037 1 214 20 20 LEU CD1 C 23.303 0.5 1 215 20 20 LEU CG C 26.665 0.5 1 216 20 20 LEU N N 119.841 0.031 1 217 21 21 VAL H H 9.063 0.048 1 218 21 21 VAL HA H 3.608 0.02 1 219 21 21 VAL HB H 2.058 0.022 1 220 21 21 VAL HG1 H 0.841 0.019 2 221 21 21 VAL C C 176.301 0.5 1 222 21 21 VAL CA C 66.684 0.046 1 223 21 21 VAL CB C 31.879 0.5 1 224 21 21 VAL CG1 C 20.785 0.5 1 225 21 21 VAL N N 122.114 0.031 1 226 22 22 ASP H H 8.427 0.037 1 227 22 22 ASP HA H 4.276 0.008 1 228 22 22 ASP HB2 H 2.596 0.04 1 229 22 22 ASP HB3 H 2.596 0.04 1 230 22 22 ASP C C 177.428 0.5 1 231 22 22 ASP CA C 57.143 0.022 1 232 22 22 ASP CB C 40.015 0.027 1 233 22 22 ASP N N 122.544 0.025 1 234 23 23 ALA H H 7.451 0.043 1 235 23 23 ALA HA H 4.284 0.005 1 236 23 23 ALA HB H 1.403 0.003 1 237 23 23 ALA C C 177.647 0.5 1 238 23 23 ALA CA C 52.14 0.013 1 239 23 23 ALA CB C 19.094 0.038 1 240 23 23 ALA N N 119.69 0.033 1 241 24 24 GLY H H 8.007 0.048 1 242 24 24 GLY HA2 H 3.93 0.022 2 243 24 24 GLY HA3 H 3.786 0.023 2 244 24 24 GLY C C 174.852 0.5 1 245 24 24 GLY CA C 45.939 0.01 1 246 24 24 GLY N N 107.876 0.023 1 247 25 25 ILE H H 7.628 0.05 1 248 25 25 ILE HA H 3.88 0.018 1 249 25 25 ILE HB H 1.707 0.021 1 250 25 25 ILE HD1 H 0.653 0.032 1 251 25 25 ILE HG12 H 1.151 0.018 1 252 25 25 ILE HG13 H 1.151 0.018 1 253 25 25 ILE C C 174.954 0.5 1 254 25 25 ILE CA C 58.787 0.022 1 255 25 25 ILE CB C 36.014 0.5 1 256 25 25 ILE CG1 C 27.857 0.5 1 257 25 25 ILE CG2 C 18.912 0.5 1 258 25 25 ILE N N 121.226 0.02 1 259 26 26 ALA H H 8.454 0.042 1 260 26 26 ALA HA H 4.164 0.012 1 261 26 26 ALA HB H 1.443 0.056 1 262 26 26 ALA C C 178.921 0.5 1 263 26 26 ALA CA C 52.978 0.029 1 264 26 26 ALA CB C 19.648 0.088 1 265 26 26 ALA N N 127.062 0.034 1 266 27 27 GLU H H 8.652 0.033 1 267 27 27 GLU HA H 3.728 0.018 1 268 27 27 GLU HB2 H 1.996 0.044 1 269 27 27 GLU HB3 H 1.996 0.044 1 270 27 27 GLU HG2 H 2.335 0.012 1 271 27 27 GLU HG3 H 2.335 0.012 1 272 27 27 GLU C C 179.886 0.5 1 273 27 27 GLU CA C 59.83 0.022 1 274 27 27 GLU CB C 29.682 0.027 1 275 27 27 GLU CG C 36.555 0.5 1 276 27 27 GLU N N 122.104 0.018 1 277 28 28 LYS H H 8.315 0.05 1 278 28 28 LYS HA H 3.789 0.045 1 279 28 28 LYS HB2 H 1.278 0.004 1 280 28 28 LYS HB3 H 1.278 0.004 1 281 28 28 LYS HD2 H 1.601 0.039 1 282 28 28 LYS HD3 H 1.601 0.039 1 283 28 28 LYS HG2 H 0.633 0.014 1 284 28 28 LYS HG3 H 0.633 0.014 1 285 28 28 LYS C C 177.179 0.5 1 286 28 28 LYS CA C 58.673 0.5 1 287 28 28 LYS CB C 31.279 0.5 1 288 28 28 LYS CD C 29.333 0.5 1 289 28 28 LYS CG C 23.186 0.5 1 290 28 28 LYS N N 119.368 0.024 1 291 29 29 TYR H H 7.372 0.041 1 292 29 29 TYR HA H 4.448 0.04 1 293 29 29 TYR HB2 H 3.002 0.026 2 294 29 29 TYR HB3 H 2.746 0.032 2 295 29 29 TYR HD1 H 6.91 0.054 1 296 29 29 TYR HD2 H 6.91 0.054 1 297 29 29 TYR HE1 H 6.709 0.027 1 298 29 29 TYR HE2 H 6.709 0.027 1 299 29 29 TYR C C 177.413 0.5 1 300 29 29 TYR CA C 59.246 0.019 1 301 29 29 TYR CB C 38.528 0.052 1 302 29 29 TYR CD1 C 132.473 0.5 1 303 29 29 TYR CD2 C 132.473 0.5 1 304 29 29 TYR CE1 C 118.129 0.5 1 305 29 29 TYR CE2 C 118.129 0.5 1 306 29 29 TYR N N 116.907 0.084 1 307 30 30 ILE H H 7.448 0.039 1 308 30 30 ILE HA H 3.359 0.03 1 309 30 30 ILE HB H 1.836 0.012 1 310 30 30 ILE HD1 H 0.841 0.045 1 311 30 30 ILE HG12 H 1.548 0.012 1 312 30 30 ILE HG13 H 1.548 0.012 1 313 30 30 ILE C C 177.662 0.5 1 314 30 30 ILE CA C 65.541 0.053 1 315 30 30 ILE CB C 37.362 0.018 1 316 30 30 ILE CG1 C 29.801 0.5 1 317 30 30 ILE CG2 C 18.444 0.5 1 318 30 30 ILE N N 120.953 0.022 1 319 31 31 LYS H H 7.835 0.025 1 320 31 31 LYS HA H 3.831 0.026 1 321 31 31 LYS HB2 H 1.604 0.036 1 322 31 31 LYS HB3 H 1.604 0.036 1 323 31 31 LYS HG2 H 1.311 0.013 1 324 31 31 LYS HG3 H 1.311 0.013 1 325 31 31 LYS C C 178.218 0.5 1 326 31 31 LYS CA C 58.702 0.024 1 327 31 31 LYS CB C 32.198 0.011 1 328 31 31 LYS CD C 28.923 0.5 1 329 31 31 LYS CE C 41.766 0.5 1 330 31 31 LYS CG C 24.883 0.5 1 331 31 31 LYS N N 116.536 0.034 1 332 32 32 LEU H H 7.335 0.033 1 333 32 32 LEU HA H 3.905 0.031 1 334 32 32 LEU HB2 H 1.97 0.02 2 335 32 32 LEU HB3 H 1.419 0.015 2 336 32 32 LEU HD1 H 0.979 0.048 2 337 32 32 LEU HG H 1.514 0.008 1 338 32 32 LEU C C 179.901 0.5 1 339 32 32 LEU CA C 57.366 0.024 1 340 32 32 LEU CB C 41.55 0.056 1 341 32 32 LEU CD1 C 22.132 0.5 1 342 32 32 LEU CG C 25.41 0.5 1 343 32 32 LEU N N 117.191 0.024 1 344 33 33 ILE H H 7.409 0.039 1 345 33 33 ILE HA H 3.522 0.045 1 346 33 33 ILE HB H 2.043 0.049 1 347 33 33 ILE HD1 H 0.733 0.032 1 348 33 33 ILE HG12 H 1.221 0.016 1 349 33 33 ILE HG13 H 1.221 0.016 1 350 33 33 ILE HG2 H 0.163 0.003 1 351 33 33 ILE C C 177.354 0.5 1 352 33 33 ILE CA C 62.128 0.048 1 353 33 33 ILE CB C 35.578 0.045 1 354 33 33 ILE CD1 C 16.921 0.5 1 355 33 33 ILE CG1 C 27.02 0.5 1 356 33 33 ILE CG2 C 21.439 0.192 1 357 33 33 ILE N N 117.873 0.025 1 358 34 34 ALA H H 7.615 0.047 1 359 34 34 ALA HA H 3.774 0.026 1 360 34 34 ALA HB H 1.293 0.021 1 361 34 34 ALA C C 178.789 0.5 1 362 34 34 ALA CA C 54.717 0.015 1 363 34 34 ALA CB C 18.384 0.5 1 364 34 34 ALA N N 119.178 0.036 1 365 35 35 ASN H H 7.354 0.032 1 366 35 35 ASN HA H 4.572 0.046 1 367 35 35 ASN HB2 H 2.761 0.016 2 368 35 35 ASN HB3 H 2.567 0.002 2 369 35 35 ASN C C 175.482 0.5 1 370 35 35 ASN CA C 52.835 0.024 1 371 35 35 ASN CB C 39.178 0.036 1 372 35 35 ASN N N 113.033 0.02 1 373 36 36 ALA H H 7.439 0.056 1 374 36 36 ALA HA H 4.078 0.022 1 375 36 36 ALA HB H 1.248 0.02 1 376 36 36 ALA C C 177.852 0.5 1 377 36 36 ALA CA C 53.179 0.032 1 378 36 36 ALA CB C 19.46 0.021 1 379 36 36 ALA N N 123.843 0.034 1 380 37 37 LYS H H 8.739 0.054 1 381 37 37 LYS HA H 4.238 0.053 1 382 37 37 LYS HB2 H 1.889 0.017 2 383 37 37 LYS HB3 H 1.626 0.01 2 384 37 37 LYS HG2 H 1.425 0.05 1 385 37 37 LYS HG3 H 1.425 0.05 1 386 37 37 LYS C C 176.652 0.5 1 387 37 37 LYS CA C 56.659 0.047 1 388 37 37 LYS CB C 34.979 0.5 1 389 37 37 LYS CD C 28.489 0.5 1 390 37 37 LYS CE C 41.975 0.5 1 391 37 37 LYS CG C 25.02 0.5 1 392 37 37 LYS N N 117.112 0.041 1 393 38 38 THR H H 7.34 0.047 1 394 38 38 THR HA H 4.515 0.052 1 395 38 38 THR HG2 H 1.129 0.044 1 396 38 38 THR C C 173.974 0.5 1 397 38 38 THR CA C 58.511 0.089 1 398 38 38 THR CB C 72.797 0.097 1 399 38 38 THR CG2 C 21.722 0.5 1 400 38 38 THR N N 106.407 0.08 1 401 39 39 VAL H H 8.886 0.03 1 402 39 39 VAL HA H 2.956 0.052 1 403 39 39 VAL HB H 2.294 0.047 1 404 39 39 VAL HG2 H 0.51 0.007 2 405 39 39 VAL C C 176.754 0.5 1 406 39 39 VAL CA C 67.409 0.047 1 407 39 39 VAL CB C 30.821 0.5 1 408 39 39 VAL CG1 C 17.013 0.5 1 409 39 39 VAL N N 122.964 0.076 1 410 40 40 GLU H H 8.839 0.052 1 411 40 40 GLU HA H 3.865 0.042 1 412 40 40 GLU HB2 H 1.884 0.037 1 413 40 40 GLU HB3 H 1.884 0.037 1 414 40 40 GLU HG2 H 2.241 0.019 1 415 40 40 GLU HG3 H 2.241 0.019 1 416 40 40 GLU C C 179.345 0.5 1 417 40 40 GLU CA C 60.003 0.01 1 418 40 40 GLU CB C 28.676 0.5 1 419 40 40 GLU CG C 36.737 0.5 1 420 40 40 GLU N N 117.88 0.136 1 421 41 41 GLY H H 8.095 0.047 1 422 41 41 GLY HA2 H 3.931 0.044 2 423 41 41 GLY HA3 H 3.73 0.045 2 424 41 41 GLY C C 176.271 0.5 1 425 41 41 GLY CA C 46.388 0.012 1 426 41 41 GLY N N 108.686 0.02 1 427 42 42 VAL H H 7.772 0.032 1 428 42 42 VAL HA H 3.087 0.032 1 429 42 42 VAL HB H 1.864 0.021 1 430 42 42 VAL HG1 H 0.68 0.034 2 431 42 42 VAL C C 177.003 0.5 1 432 42 42 VAL CA C 67.068 0.012 1 433 42 42 VAL CB C 30.987 0.5 1 434 42 42 VAL CG1 C 22.132 0.5 1 435 42 42 VAL N N 123.069 0.017 1 436 43 43 TRP H H 7.518 0.056 1 437 43 43 TRP HA H 4.469 0.041 1 438 43 43 TRP HB2 H 3.232 0.059 1 439 43 43 TRP HB3 H 3.232 0.059 1 440 43 43 TRP HD1 H 7.074 0.017 1 441 43 43 TRP HE1 H 9.941 0.024 1 442 43 43 TRP HE3 H 7.443 0.006 1 443 43 43 TRP HH2 H 6.996 0.05 1 444 43 43 TRP HZ3 H 7.059 0.007 1 445 43 43 TRP C C 179.023 0.5 1 446 43 43 TRP CA C 59.134 0.025 1 447 43 43 TRP CB C 29.437 0.041 1 448 43 43 TRP CD1 C 127.313 0.5 1 449 43 43 TRP CE3 C 120.295 0.5 1 450 43 43 TRP CH2 C 121.333 0.5 1 451 43 43 TRP CZ3 C 124.149 0.5 1 452 43 43 TRP N N 118.322 0.076 1 453 43 43 TRP NE1 N 128.123 0.5 1 454 44 44 THR H H 8.408 0.043 1 455 44 44 THR HA H 3.971 0.026 1 456 44 44 THR HB H 4.124 0.025 1 457 44 44 THR HG2 H 1.258 0.02 1 458 44 44 THR C C 177.047 0.5 1 459 44 44 THR CA C 66.396 0.034 1 460 44 44 THR CB C 69.069 0.006 1 461 44 44 THR CG2 C 21.546 0.5 1 462 44 44 THR N N 114.912 0.024 1 463 45 45 LEU H H 7.862 0.025 1 464 45 45 LEU HA H 3.584 0.04 1 465 45 45 LEU HB2 H 1.676 0.015 1 466 45 45 LEU HB3 H 1.676 0.015 1 467 45 45 LEU HD1 H 0.731 0.046 2 468 45 45 LEU HG H 1.424 0.001 1 469 45 45 LEU C C 178.189 0.5 1 470 45 45 LEU CA C 57.671 0.048 1 471 45 45 LEU CB C 42.389 0.037 1 472 45 45 LEU CG C 24.474 0.5 1 473 45 45 LEU N N 123.153 0.033 1 474 46 46 LYS H H 8.569 0.037 1 475 46 46 LYS HA H 3.587 0.036 1 476 46 46 LYS HE2 H 2.508 0.05 1 477 46 46 LYS HE3 H 2.508 0.05 1 478 46 46 LYS HG2 H 1.486 0.047 1 479 46 46 LYS HG3 H 1.486 0.047 1 480 46 46 LYS C C 177.354 0.5 1 481 46 46 LYS CA C 60.799 0.5 1 482 46 46 LYS CB C 30.79 0.08 1 483 46 46 LYS CG C 24.122 0.5 1 484 46 46 LYS N N 119.398 0.038 1 485 47 47 ASP H H 7.694 0.041 1 486 47 47 ASP HA H 4.325 0.03 1 487 47 47 ASP HB2 H 2.576 0.029 1 488 47 47 ASP HB3 H 2.576 0.029 1 489 47 47 ASP C C 179.023 0.5 1 490 47 47 ASP CA C 57.107 0.5 1 491 47 47 ASP CB C 40.292 0.022 1 492 47 47 ASP N N 116.887 0.021 1 493 48 48 GLU H H 7.931 0.028 1 494 48 48 GLU HA H 3.773 0.019 1 495 48 48 GLU HB2 H 1.952 0.033 1 496 48 48 GLU HB3 H 1.952 0.033 1 497 48 48 GLU HG2 H 2.054 0.012 1 498 48 48 GLU HG3 H 2.054 0.012 1 499 48 48 GLU C C 179.125 0.5 1 500 48 48 GLU CA C 59.422 0.043 1 501 48 48 GLU CB C 29.598 0.018 1 502 48 48 GLU CG C 36.271 0.5 1 503 48 48 GLU N N 121.719 0.009 1 504 49 49 ILE H H 8.553 0.044 1 505 49 49 ILE HA H 3.424 0.037 1 506 49 49 ILE HB H 1.633 0.024 1 507 49 49 ILE HD1 H 0.672 0.03 1 508 49 49 ILE HG2 H 0.548 0.02 1 509 49 49 ILE C C 178.262 0.5 1 510 49 49 ILE CA C 64.372 0.073 1 511 49 49 ILE CB C 38.278 0.022 1 512 49 49 ILE CD1 C 13.819 0.5 1 513 49 49 ILE CG1 C 25.937 0.5 1 514 49 49 ILE CG2 C 19.204 0.5 1 515 49 49 ILE N N 120.672 0.256 1 516 50 50 LEU H H 7.831 0.03 1 517 50 50 LEU HA H 3.795 0.04 1 518 50 50 LEU HB2 H 1.691 0.004 2 519 50 50 LEU HB3 H 1.362 0.026 2 520 50 50 LEU HD1 H 0.708 0.039 2 521 50 50 LEU HG H 1.461 0.05 1 522 50 50 LEU C C 178.247 0.5 1 523 50 50 LEU CA C 57.039 0.036 1 524 50 50 LEU CB C 41.815 0.5 1 525 50 50 LEU CD1 C 25.82 0.5 1 526 50 50 LEU CG C 26.523 0.5 1 527 50 50 LEU N N 117.81 0.02 1 528 51 51 THR H H 7.56 0.041 1 529 51 51 THR HA H 4.066 0.058 1 530 51 51 THR HB H 4.348 0.046 1 531 51 51 THR HG2 H 1.031 0.047 1 532 51 51 THR C C 175.276 0.5 1 533 51 51 THR CA C 63.281 0.065 1 534 51 51 THR CB C 69.695 0.006 1 535 51 51 THR CG2 C 21.276 0.5 1 536 51 51 THR N N 110.196 0.037 1 537 52 52 PHE H H 7.744 0.029 1 538 52 52 PHE HA H 4.484 0.045 1 539 52 52 PHE HB2 H 2.998 0.029 1 540 52 52 PHE HB3 H 2.998 0.029 1 541 52 52 PHE HD1 H 6.966 0.016 1 542 52 52 PHE HD2 H 6.966 0.016 1 543 52 52 PHE HE1 H 7.142 0.019 1 544 52 52 PHE HE2 H 7.142 0.019 1 545 52 52 PHE C C 176.549 0.5 1 546 52 52 PHE CA C 57.742 0.059 1 547 52 52 PHE CB C 37.819 0.057 1 548 52 52 PHE CD1 C 130.853 0.5 1 549 52 52 PHE CD2 C 130.853 0.5 1 550 52 52 PHE CE1 C 131.634 0.5 1 551 52 52 PHE CE2 C 131.634 0.5 1 552 52 52 PHE N N 120.944 0.045 1 553 53 53 THR H H 8.028 0.02 1 554 53 53 THR HA H 4.085 0.02 1 555 53 53 THR HB H 4.146 0.028 1 556 53 53 THR HG2 H 1.004 0.035 1 557 53 53 THR C C 174.471 0.5 1 558 53 53 THR CA C 62.33 0.054 1 559 53 53 THR CB C 69.725 0.053 1 560 53 53 THR CG2 C 21.605 0.5 1 561 53 53 THR N N 113.551 0.028 1 562 54 54 VAL H H 7.827 0.038 1 563 54 54 VAL HA H 4.047 0.025 1 564 54 54 VAL HB H 1.93 0.037 1 565 54 54 VAL HG1 H 0.825 0.016 2 566 54 54 VAL C C 176.067 0.5 1 567 54 54 VAL CA C 62.299 0.059 1 568 54 54 VAL CB C 32.633 0.041 1 569 54 54 VAL CG1 C 21.019 0.5 1 570 54 54 VAL N N 122.128 0.021 1 571 55 55 THR H H 8.233 0.022 1 572 55 55 THR HA H 4.212 0.056 1 573 55 55 THR HG2 H 1.083 0.001 1 574 55 55 THR C C 173.647 0.5 1 575 55 55 THR CA C 61.62 0.041 1 576 55 55 THR CB C 69.862 0.5 1 577 55 55 THR CG2 C 21.525 0.5 1 578 55 55 THR N N 118.471 0.034 1 579 56 56 GLU H H 7.98 0.034 1 580 56 56 GLU CA C 58.113 0.5 1 581 56 56 GLU CB C 30.985 0.5 1 582 56 56 GLU N N 128.443 0.025 1 stop_ save_