data_6679 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; G311 ; _BMRB_accession_number 6679 _BMRB_flat_file_name bmr6679.str _Entry_type original _Submission_date 2005-06-08 _Accession_date 2005-06-08 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Backbone and sidechain 1H, 13C, and 15N Chemical Shift Assignments for G311' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 He Yanan . . 2 Yeh Cheon . . 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" 287 "13C chemical shifts" 226 "15N chemical shifts" 60 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-11-03 original author . stop_ _Original_release_date 2005-11-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution NMR structures of IgG binding domains with artificially evolved high levels of sequence identity but different folds ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16245921 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 He Yanan . . 2 Yeh D. . . 3 Alexander Patrick . . 4 Bryan Philip . . 5 Orban John . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 44 _Journal_issue 43 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 14055 _Page_last 14061 _Year 2005 _Details . loop_ _Keyword IgG-binding NMR 'phage display' 'protein G' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name G311 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label G311 $G311_mutant_protein stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_G311_mutant_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common G311 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 56 _Mol_residue_sequence ; MYYLVVNKGQNAFYETLTKA VDAETARNAFIQSLKDDGVQ GVWTYDDATKTFTVQA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 TYR 3 TYR 4 LEU 5 VAL 6 VAL 7 ASN 8 LYS 9 GLY 10 GLN 11 ASN 12 ALA 13 PHE 14 TYR 15 GLU 16 THR 17 LEU 18 THR 19 LYS 20 ALA 21 VAL 22 ASP 23 ALA 24 GLU 25 THR 26 ALA 27 ARG 28 ASN 29 ALA 30 PHE 31 ILE 32 GLN 33 SER 34 LEU 35 LYS 36 ASP 37 ASP 38 GLY 39 VAL 40 GLN 41 GLY 42 VAL 43 TRP 44 THR 45 TYR 46 ASP 47 ASP 48 ALA 49 THR 50 LYS 51 THR 52 PHE 53 THR 54 VAL 55 GLN 56 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-02-07 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 1ZXH "G311 Mutant Protein" 100.00 56 100.00 100.00 1.85e-31 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $G311_mutant_protein 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae 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 $G311_mutant_protein 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $G311_mutant_protein . mM 0.2 0.4 '[U-13C; U-15N]' 'postassium phosphate buffer' 100 mM . . . D2O 10 % . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $G311_mutant_protein . mM 0.2 0.4 [U-15N] 'postassium phosphate buffer' 100 mM . . . D2O 10 % . . . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name xwinnmr _Version 2.5 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label . save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label . save_ save_3D_CBCACONH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCACONH' _Sample_label . save_ save_3D_HBHA(CBCACO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CBCACO)NH' _Sample_label . save_ save_3D(H)C(CO)NH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name 3D(H)C(CO)NH-TOCSY _Sample_label . save_ save_3d_h(CCO)NH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3d h(CCO)NH-TOCSY' _Sample_label . save_ save_2D_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_2D_CBHD_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CBHD' _Sample_label . save_ save_2D_CBHE_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CBHE' _Sample_label . save_ save_2D_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_3D_HNCACB _Saveframe_category NMR_applied_experiment _Experiment_name 3D_HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 0.1 pH temperature 275 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name G311 _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 MET HA H 4.273 0.065 1 2 1 1 MET HE H 1.95 0.016 1 3 1 1 MET C C 183.159 0 1 4 1 1 MET CE C 13.774 0.055 1 5 2 2 TYR H H 8.364 0.026 1 6 2 2 TYR HA H 5.278 0.028 1 7 2 2 TYR HD1 H 7.101 0.027 1 8 2 2 TYR HD2 H 7.101 0.027 1 9 2 2 TYR HE1 H 6.903 0.004 1 10 2 2 TYR HE2 H 6.903 0.004 1 11 2 2 TYR C C 180.352 0 1 12 2 2 TYR CA C 53.921 0.114 1 13 2 2 TYR CB C 39.873 0.007 1 14 2 2 TYR CE1 C 114.873 0.074 1 15 2 2 TYR CE2 C 114.873 0.074 1 16 2 2 TYR N N 118.483 0.018 1 17 3 3 TYR H H 9.204 0.015 1 18 3 3 TYR HA H 5.428 0.076 1 19 3 3 TYR HB2 H 3.185 0.027 1 20 3 3 TYR HB3 H 3.185 0.027 1 21 3 3 TYR HD1 H 7.116 0.044 1 22 3 3 TYR HD2 H 7.116 0.044 1 23 3 3 TYR HE1 H 6.61 0.071 1 24 3 3 TYR HE2 H 6.61 0.071 1 25 3 3 TYR C C 178.903 0 1 26 3 3 TYR CA C 54.062 0.515 1 27 3 3 TYR CB C 38.373 0.093 1 28 3 3 TYR CD1 C 130.36 0.136 1 29 3 3 TYR CD2 C 130.36 0.136 1 30 3 3 TYR CE1 C 115.087 0.012 1 31 3 3 TYR CE2 C 115.087 0.012 1 32 3 3 TYR N N 118.997 0.129 1 33 4 4 LEU H H 8.416 0.023 1 34 4 4 LEU HA H 5.11 0.036 1 35 4 4 LEU HD1 H 0.719 0.034 1 36 4 4 LEU C C 180.048 0 1 37 4 4 LEU CA C 50.157 0.234 1 38 4 4 LEU N N 123.757 0.279 1 39 5 5 VAL H H 8.906 0.028 1 40 5 5 VAL HA H 4.376 0.031 1 41 5 5 VAL HB H 1.89 0.021 1 42 5 5 VAL HG1 H 0.786 0.022 1 43 5 5 VAL HG2 H 0.155 0.028 1 44 5 5 VAL C C 181.335 0 1 45 5 5 VAL CA C 58.088 0.104 1 46 5 5 VAL CB C 31.416 0.14 1 47 5 5 VAL CG2 C 20.419 0.057 1 48 5 5 VAL N N 127.145 0.039 1 49 6 6 VAL H H 8.999 0.009 1 50 6 6 VAL HA H 4.612 0.038 1 51 6 6 VAL HB H 1.652 0.137 1 52 6 6 VAL HG1 H 0.798 0.045 1 53 6 6 VAL HG2 H 0.664 0.05 1 54 6 6 VAL C C 180.025 0 1 55 6 6 VAL CA C 57.122 0.515 1 56 6 6 VAL CB C 29.852 0.047 1 57 6 6 VAL CG1 C 23.054 0.701 1 58 6 6 VAL CG2 C 19.931 0 1 59 6 6 VAL N N 125.089 0.07 1 60 7 7 ASN H H 9.07 0.033 1 61 7 7 ASN HA H 4.633 0.017 1 62 7 7 ASN HB2 H 2.578 0.006 2 63 7 7 ASN HB3 H 2.411 0.038 2 64 7 7 ASN HD21 H 6.899 0.029 2 65 7 7 ASN HD22 H 6.543 0.017 2 66 7 7 ASN C C 179.838 0 1 67 7 7 ASN N N 126.29 0.05 1 68 7 7 ASN ND2 N 109.672 0.008 1 69 8 8 LYS H H 8.973 0.016 1 70 8 8 LYS HA H 4.225 0.026 1 71 8 8 LYS HG2 H 2.242 0.01 1 72 8 8 LYS HG3 H 2.242 0.01 1 73 8 8 LYS C C 178.622 0 1 74 8 8 LYS CA C 52.681 0.201 1 75 8 8 LYS CB C 26.347 0.133 1 76 8 8 LYS CG C 26.21 0.04 1 77 8 8 LYS CD C 30.47 0 1 78 8 8 LYS N N 122.957 0.084 1 79 9 9 GLY H H 8.394 0.025 1 80 9 9 GLY HA2 H 3.825 0.05 2 81 9 9 GLY HA3 H 3.724 0.067 2 82 9 9 GLY CA C 42.032 0.194 1 83 9 9 GLY N N 110.391 0.103 1 84 10 10 GLN HA H 4.691 0.029 1 85 10 10 GLN C C 180.493 0 1 86 11 11 ASN H H 8.482 0.026 1 87 11 11 ASN HA H 5.283 0.006 1 88 11 11 ASN HB2 H 2.974 0.027 2 89 11 11 ASN HB3 H 2.864 0.027 2 90 11 11 ASN C C 180.119 0 1 91 11 11 ASN CA C 49.118 0.317 1 92 11 11 ASN CB C 36.118 0.296 1 93 11 11 ASN N N 121.475 0.077 1 94 12 12 ALA H H 8.286 0.039 1 95 12 12 ALA HA H 4.166 0.033 1 96 12 12 ALA HB H 1.195 0.022 1 97 12 12 ALA C C 179.511 0 1 98 12 12 ALA CA C 49.51 0.23 1 99 12 12 ALA CB C 15.972 0.211 1 100 12 12 ALA N N 124.28 0.157 1 101 13 13 PHE H H 8.12 0.031 1 102 13 13 PHE HA H 4.509 0.014 1 103 13 13 PHE HB2 H 2.916 0.011 1 104 13 13 PHE HB3 H 2.916 0.011 1 105 13 13 PHE HD1 H 7.207 0.044 1 106 13 13 PHE HD2 H 7.207 0.044 1 107 13 13 PHE HE1 H 7.251 0.03 1 108 13 13 PHE HE2 H 7.251 0.03 1 109 13 13 PHE HZ H 7.045 0.007 1 110 13 13 PHE C C 183.767 0 1 111 13 13 PHE CA C 54.413 0.192 1 112 13 13 PHE CB C 36.491 0.249 1 113 13 13 PHE CD1 C 127.043 0.256 1 114 13 13 PHE CD2 C 127.043 0.256 1 115 13 13 PHE CE1 C 128.553 0 1 116 13 13 PHE CE2 C 128.553 0 1 117 13 13 PHE CZ C 124.207 0.065 1 118 13 13 PHE N N 119.198 0.258 1 119 14 14 TYR H H 8.801 0.009 1 120 14 14 TYR HA H 4.876 0.152 1 121 14 14 TYR HB2 H 3.15 0 1 122 14 14 TYR HB3 H 3.15 0 1 123 14 14 TYR HD1 H 7.145 0.037 1 124 14 14 TYR HD2 H 7.145 0.037 1 125 14 14 TYR HE1 H 6.579 0.037 1 126 14 14 TYR HE2 H 6.579 0.037 1 127 14 14 TYR CA C 51.319 0.32 1 128 14 14 TYR CB C 38.223 0 1 129 14 14 TYR CD1 C 131.108 0.078 1 130 14 14 TYR CD2 C 131.108 0.078 1 131 14 14 TYR CE1 C 114.76 0.079 1 132 14 14 TYR CE2 C 114.76 0.079 1 133 14 14 TYR N N 121.529 0.109 1 134 15 15 GLU H H 8.292 0.065 1 135 15 15 GLU HA H 4.625 0.031 1 136 15 15 GLU HB2 H 1.87 0.018 1 137 15 15 GLU HB3 H 1.87 0.018 1 138 15 15 GLU HG2 H 2.287 0.057 1 139 15 15 GLU HG3 H 2.287 0.057 1 140 15 15 GLU C C 179.604 0 1 141 15 15 GLU CA C 51.145 0.292 1 142 15 15 GLU CB C 25.71 0.143 1 143 15 15 GLU CG C 30.566 0.12 1 144 15 15 GLU N N 119.552 0 1 145 16 16 THR H H 9.011 0.022 1 146 16 16 THR HA H 4.998 0.098 1 147 16 16 THR HB H 4.101 0.03 1 148 16 16 THR HG2 H 0.58 0.024 1 149 16 16 THR C C 180.446 0 1 150 16 16 THR CA C 58.593 0.399 1 151 16 16 THR CB C 66.218 0.383 1 152 16 16 THR CG2 C 17.694 0.07 1 153 16 16 THR N N 114.516 0.041 1 154 17 17 LEU H H 8.592 0.029 1 155 17 17 LEU HA H 4.495 0.024 1 156 17 17 LEU HB2 H 1.869 0.024 1 157 17 17 LEU HB3 H 1.869 0.024 1 158 17 17 LEU HD1 H 1.091 0.032 1 159 17 17 LEU HD2 H 0.741 0.018 1 160 17 17 LEU CA C 50.621 0.517 1 161 17 17 LEU CB C 41.628 0.215 1 162 17 17 LEU CD1 C 24.159 0.334 1 163 17 17 LEU CD2 C 23.175 0 1 164 17 17 LEU N N 114.131 0.02 1 165 18 18 THR H H 9.031 0.014 1 166 18 18 THR HA H 3.98 0.031 1 167 18 18 THR HB H 4.009 0.02 1 168 18 18 THR HG2 H 1.067 0.036 1 169 18 18 THR C C 181.241 0 1 170 18 18 THR CA C 58.675 0.388 1 171 18 18 THR CB C 67.176 0.577 1 172 18 18 THR CG2 C 18.227 0.085 1 173 18 18 THR N N 116.487 0.064 1 174 19 19 LYS H H 8.283 0.056 1 175 19 19 LYS HA H 4.283 0.039 1 176 19 19 LYS HB2 H 1.978 0.064 1 177 19 19 LYS HB3 H 1.978 0.064 1 178 19 19 LYS HD3 H 1.722 0 2 179 19 19 LYS HE2 H 2.679 0.012 2 180 19 19 LYS C C 178.856 0 1 181 19 19 LYS CA C 59.015 0.332 1 182 19 19 LYS CB C 29.532 0.19 1 183 19 19 LYS CD C 37.689 0 1 184 19 19 LYS CE C 51.148 0 1 185 19 19 LYS N N 124.018 0.105 1 186 20 20 ALA H H 8.382 0.035 1 187 20 20 ALA HA H 4.469 0.038 1 188 20 20 ALA HB H 1.192 0.021 1 189 20 20 ALA C C 177.78 0 1 190 20 20 ALA CA C 48.79 0.23 1 191 20 20 ALA CB C 19.063 0.318 1 192 20 20 ALA N N 124.644 0.261 1 193 21 21 VAL H H 8.306 0.019 1 194 21 21 VAL HA H 4.444 0.032 1 195 21 21 VAL HB H 2.208 0.043 1 196 21 21 VAL HG1 H 1.161 0.08 1 197 21 21 VAL HG2 H 0.864 0.031 1 198 21 21 VAL C C 180.025 0 1 199 21 21 VAL CA C 59.957 0.271 1 200 21 21 VAL CB C 28.806 0.26 1 201 21 21 VAL CG2 C 21.739 0.061 1 202 21 21 VAL N N 114.104 0.137 1 203 22 22 ASP H H 7.251 0.042 1 204 22 22 ASP HA H 4.755 0.079 1 205 22 22 ASP HB2 H 2.861 0.019 1 206 22 22 ASP HB3 H 2.861 0.019 1 207 22 22 ASP CA C 49.121 0.213 1 208 22 22 ASP CB C 39.157 0.285 1 209 22 22 ASP N N 115.881 0.139 1 210 23 23 ALA H H 8.326 0.056 1 211 23 23 ALA HA H 3.072 0.058 1 212 23 23 ALA HB H 1.156 0.032 1 213 23 23 ALA C C 175.629 0 1 214 23 23 ALA CA C 51.714 0.054 1 215 23 23 ALA CB C 14.75 0.341 1 216 23 23 ALA N N 127.104 0.081 1 217 24 24 GLU H H 8.204 0.011 1 218 24 24 GLU HA H 3.888 0.024 1 219 24 24 GLU HB2 H 1.867 0.014 2 220 24 24 GLU HB3 H 1.775 0.055 2 221 24 24 GLU HG2 H 2.11 0.021 1 222 24 24 GLU HG3 H 2.11 0.021 1 223 24 24 GLU C C 177.733 0 1 224 24 24 GLU CA C 55.539 0.162 1 225 24 24 GLU CB C 25.788 0.175 1 226 24 24 GLU CG C 32.583 0.139 1 227 24 24 GLU N N 118.902 0.099 1 228 25 25 THR H H 8.392 0.052 1 229 25 25 THR HA H 3.722 0.027 1 230 25 25 THR HB H 3.807 0.061 1 231 25 25 THR HG2 H 1.151 0.021 1 232 25 25 THR C C 177.313 0 1 233 25 25 THR CA C 63.498 0.298 1 234 25 25 THR CB C 66.165 0.036 1 235 25 25 THR CG2 C 18.356 0.157 1 236 25 25 THR N N 117.687 0.159 1 237 26 26 ALA H H 7.374 0.016 1 238 26 26 ALA HA H 3.2 0.036 1 239 26 26 ALA HB H 0.661 0.018 1 240 26 26 ALA C C 176.424 0 1 241 26 26 ALA CA C 51.603 0.063 1 242 26 26 ALA CB C 14.93 0.148 1 243 26 26 ALA N N 124.72 0.017 1 244 27 27 ARG H H 8.317 0.037 1 245 27 27 ARG HA H 2.83 0.039 1 246 27 27 ARG HB2 H 1.609 0.045 1 247 27 27 ARG HB3 H 1.609 0.045 1 248 27 27 ARG HG2 H 1.566 0.016 1 249 27 27 ARG HG3 H 1.566 0.016 1 250 27 27 ARG HD2 H 3.173 0.201 2 251 27 27 ARG HD3 H 3.09 0.078 2 252 27 27 ARG C C 177.172 0 1 253 27 27 ARG CA C 56.619 0.116 1 254 27 27 ARG CB C 26.587 0.166 1 255 27 27 ARG CG C 23.852 0.143 1 256 27 27 ARG CD C 39.655 0.516 1 257 27 27 ARG N N 117.477 0.251 1 258 28 28 ASN H H 7.62 0.016 1 259 28 28 ASN HA H 4.131 0.019 1 260 28 28 ASN HB2 H 2.562 0.015 1 261 28 28 ASN HB3 H 2.562 0.015 1 262 28 28 ASN HD21 H 7.771 0.013 2 263 28 28 ASN HD22 H 7.059 0.017 2 264 28 28 ASN C C 177.125 0 1 265 28 28 ASN CA C 53.047 0.339 1 266 28 28 ASN CB C 34.668 0.116 1 267 28 28 ASN N N 114.557 0.123 1 268 28 28 ASN ND2 N 114.54 0 1 269 29 29 ALA H H 7.524 0.022 1 270 29 29 ALA HA H 4.048 0.021 1 271 29 29 ALA HB H 1.17 0.014 1 272 29 29 ALA C C 173.805 0 1 273 29 29 ALA CA C 51.775 0.126 1 274 29 29 ALA CB C 14.252 0.126 1 275 29 29 ALA N N 124.231 0.085 1 276 30 30 PHE H H 8.425 0.027 1 277 30 30 PHE HA H 4.13 0.043 1 278 30 30 PHE HB2 H 3.183 0.046 1 279 30 30 PHE HB3 H 3.183 0.046 1 280 30 30 PHE HD1 H 6.703 0.015 1 281 30 30 PHE HD2 H 6.703 0.015 1 282 30 30 PHE HE1 H 7.081 0.023 1 283 30 30 PHE HE2 H 7.081 0.023 1 284 30 30 PHE HZ H 6.952 0.064 1 285 30 30 PHE C C 176.424 0 1 286 30 30 PHE CA C 54.49 0.482 1 287 30 30 PHE CB C 36.768 1.583 1 288 30 30 PHE CD1 C 129.322 0.046 1 289 30 30 PHE CD2 C 129.322 0.046 1 290 30 30 PHE CE1 C 128.632 0.218 1 291 30 30 PHE CE2 C 128.632 0.218 1 292 30 30 PHE CZ C 119.158 0.25 1 293 30 30 PHE N N 119.892 0.112 1 294 31 31 ILE H H 9.076 0.022 1 295 31 31 ILE HA H 3.777 0.023 1 296 31 31 ILE HB H 1.696 0.013 1 297 31 31 ILE HG12 H 1.281 0.02 2 298 31 31 ILE HG13 H 0.377 0.057 2 299 31 31 ILE HG2 H 0.739 0.025 1 300 31 31 ILE HD1 H 0.294 0.016 1 301 31 31 ILE C C 175.582 0 1 302 31 31 ILE CA C 62.527 0.13 1 303 31 31 ILE CB C 34.839 0.119 1 304 31 31 ILE CG1 C 26.661 0.092 1 305 31 31 ILE CG2 C 13.575 0.048 1 306 31 31 ILE CD1 C 10.582 0.041 1 307 31 31 ILE N N 121.88 0.113 1 308 32 32 GLN H H 7.513 0.019 1 309 32 32 GLN HA H 3.924 0.021 1 310 32 32 GLN HB2 H 2.128 0.02 1 311 32 32 GLN HB3 H 2.128 0.02 1 312 32 32 GLN HG2 H 2.324 0.035 1 313 32 32 GLN HG3 H 2.324 0.035 1 314 32 32 GLN HE21 H 7.723 0.011 2 315 32 32 GLN HE22 H 6.992 0.013 2 316 32 32 GLN C C 177.079 0 1 317 32 32 GLN CA C 55.198 0.15 1 318 32 32 GLN CB C 24.935 0.112 1 319 32 32 GLN CG C 30.336 0.263 1 320 32 32 GLN N N 118.573 0.141 1 321 32 32 GLN NE2 N 115.539 0 1 322 33 33 SER H H 8.085 0.016 1 323 33 33 SER HA H 4.033 0.042 1 324 33 33 SER HB2 H 4.088 0.012 1 325 33 33 SER HB3 H 4.088 0.012 1 326 33 33 SER C C 178.341 0 1 327 33 33 SER CA C 58.831 0.475 1 328 33 33 SER CB C 59.655 0.141 1 329 33 33 SER N N 115.337 0.13 1 330 34 34 LEU H H 8.088 0.037 1 331 34 34 LEU HA H 4.144 0.041 1 332 34 34 LEU HB2 H 1.79 0.043 1 333 34 34 LEU HB3 H 1.79 0.043 1 334 34 34 LEU HG H 1.792 0.046 1 335 34 34 LEU HD1 H 0.698 0.036 1 336 34 34 LEU HD2 H 0.631 0.022 1 337 34 34 LEU C C 175.745 0 1 338 34 34 LEU CA C 53.999 0.139 1 339 34 34 LEU CB C 37.509 0.156 1 340 34 34 LEU CG C 30.05 0.118 1 341 34 34 LEU CD1 C 23.222 0.164 1 342 34 34 LEU CD2 C 19.675 0.148 1 343 34 34 LEU N N 119.822 0.002 1 344 35 35 LYS H H 8.009 0.021 1 345 35 35 LYS HA H 4.066 0.04 1 346 35 35 LYS HB2 H 1.912 0.013 1 347 35 35 LYS HB3 H 1.912 0.013 1 348 35 35 LYS HG2 H 1.507 0.044 1 349 35 35 LYS HG3 H 1.507 0.044 1 350 35 35 LYS C C 174.619 0 1 351 35 35 LYS CA C 56.258 0.175 1 352 35 35 LYS CB C 29.133 0.133 1 353 35 35 LYS CG C 21.881 0.136 1 354 35 35 LYS N N 121.059 0.194 1 355 36 36 ASP H H 8.327 0.014 1 356 36 36 ASP HA H 4.368 0.018 1 357 36 36 ASP HB2 H 2.73 0.055 2 358 36 36 ASP HB3 H 2.672 0.017 2 359 36 36 ASP C C 177.593 0 1 360 36 36 ASP CA C 53.749 0.088 1 361 36 36 ASP CB C 36.423 0.448 1 362 36 36 ASP N N 120.738 0.135 1 363 37 37 ASP H H 7.655 0.014 1 364 37 37 ASP HA H 4.666 0.024 1 365 37 37 ASP HB2 H 2.67 0.027 2 366 37 37 ASP HB3 H 2.489 0.013 2 367 37 37 ASP C C 178.341 0 1 368 37 37 ASP CA C 51.393 0.119 1 369 37 37 ASP CB C 38.34 0.207 1 370 37 37 ASP N N 118.075 0.128 1 371 38 38 GLY H H 7.978 0.012 1 372 38 38 GLY HA2 H 3.933 0.02 2 373 38 38 GLY HA3 H 3.821 0.031 2 374 38 38 GLY C C 180.399 0 1 375 38 38 GLY CA C 43.129 0.099 1 376 38 38 GLY N N 109.244 0.112 1 377 39 39 VAL H H 7.917 0.016 1 378 39 39 VAL HA H 4.018 0.024 1 379 39 39 VAL HB H 1.863 0.029 1 380 39 39 VAL HG1 H 0.77 0.038 1 381 39 39 VAL HG2 H 0.677 0.029 1 382 39 39 VAL C C 180.212 0 1 383 39 39 VAL CA C 58.898 0.162 1 384 39 39 VAL CB C 29.822 0.176 1 385 39 39 VAL CG1 C 18.135 0.072 1 386 39 39 VAL CG2 C 18.281 0.225 1 387 39 39 VAL N N 120.948 0.061 1 388 40 40 GLN H H 8.502 0.018 1 389 40 40 GLN HA H 4.646 0.024 1 390 40 40 GLN HB2 H 2.071 0.028 2 391 40 40 GLN HB3 H 1.956 0.042 2 392 40 40 GLN HG2 H 2.286 0.026 1 393 40 40 GLN HG3 H 2.286 0.026 1 394 40 40 GLN HE21 H 8.018 0.009 2 395 40 40 GLN HE22 H 7.55 0.008 2 396 40 40 GLN C C 180.54 0 1 397 40 40 GLN CA C 51.256 0.19 1 398 40 40 GLN CB C 27.894 0.41 1 399 40 40 GLN CG C 30.479 0.164 1 400 40 40 GLN N N 125.611 0.103 1 401 40 40 GLN NE2 N 114.871 0.031 1 402 41 41 GLY H H 8.274 0.021 1 403 41 41 GLY HA2 H 4.229 0.014 2 404 41 41 GLY HA3 H 3.732 0.014 2 405 41 41 GLY C C 183.159 0 1 406 41 41 GLY CA C 42.378 0.228 1 407 41 41 GLY N N 107.234 0.104 1 408 42 42 VAL H H 8.042 0.031 1 409 42 42 VAL HA H 4.42 0.026 1 410 42 42 VAL HB H 1.947 0.047 1 411 42 42 VAL HG1 H 1.018 0.022 1 412 42 42 VAL HG2 H 0.853 0.075 1 413 42 42 VAL C C 178.058 0 1 414 42 42 VAL CA C 58.988 0.384 1 415 42 42 VAL CB C 30.426 0.444 1 416 42 42 VAL CG1 C 18.027 0.241 1 417 42 42 VAL CG2 C 17.883 0.265 1 418 42 42 VAL N N 120.112 0.051 1 419 43 43 TRP H H 9.641 0.039 1 420 43 43 TRP HA H 5.131 0.019 1 421 43 43 TRP HB2 H 3.155 0.033 1 422 43 43 TRP HB3 H 3.155 0.033 1 423 43 43 TRP HD1 H 7.491 0.03 1 424 43 43 TRP HE1 H 10.501 0 1 425 43 43 TRP HE3 H 7.413 0.007 1 426 43 43 TRP HZ2 H 7.256 0.026 1 427 43 43 TRP HZ3 H 6.647 0.014 1 428 43 43 TRP HH2 H 6.336 0.011 1 429 43 43 TRP C C 177.827 0 1 430 43 43 TRP CA C 54.796 0.18 1 431 43 43 TRP CB C 27.251 0.378 1 432 43 43 TRP CD1 C 123.357 0.084 1 433 43 43 TRP CE3 C 111.857 0.13 1 434 43 43 TRP CZ2 C 115.794 0.012 1 435 43 43 TRP CZ3 C 120.789 0.017 1 436 43 43 TRP CH2 C 117.436 0.098 1 437 43 43 TRP N N 130.829 0.099 1 438 43 43 TRP NE1 N 130.976 0 1 439 44 44 THR H H 9.358 0.02 1 440 44 44 THR HA H 4.683 0.018 1 441 44 44 THR HB H 4.157 0.018 1 442 44 44 THR HG2 H 1.198 0.018 1 443 44 44 THR C C 182.41 0 1 444 44 44 THR CA C 58.034 0.226 1 445 44 44 THR CB C 68.92 0.144 1 446 44 44 THR CG2 C 19.182 0.05 1 447 44 44 THR N N 115.817 0.122 1 448 45 45 TYR H H 8.823 0.021 1 449 45 45 TYR HA H 5.032 0.036 1 450 45 45 TYR HB2 H 2.908 0.034 2 451 45 45 TYR HB3 H 2.57 0.034 2 452 45 45 TYR HD1 H 7.008 0.034 1 453 45 45 TYR HD2 H 7.008 0.034 1 454 45 45 TYR HE1 H 6.713 0.053 1 455 45 45 TYR HE2 H 6.713 0.053 1 456 45 45 TYR C C 181.475 0 1 457 45 45 TYR CA C 53.309 0.333 1 458 45 45 TYR CB C 38.355 0.278 1 459 45 45 TYR CD1 C 130.153 0.145 1 460 45 45 TYR CD2 C 130.153 0.145 1 461 45 45 TYR CE1 C 115.166 0.133 1 462 45 45 TYR CE2 C 115.166 0.133 1 463 45 45 TYR N N 122.139 0.05 1 464 46 46 ASP H H 7.296 0.033 1 465 46 46 ASP HA H 4.569 0.014 1 466 46 46 ASP HB2 H 2.621 0.016 2 467 46 46 ASP HB3 H 2.174 0.022 2 468 46 46 ASP C C 180.633 0 1 469 46 46 ASP CA C 48.693 0.227 1 470 46 46 ASP CB C 40.121 0.125 1 471 46 46 ASP N N 128.25 0.107 1 472 47 47 ASP H H 8.581 0.009 1 473 47 47 ASP HA H 4.093 0.032 1 474 47 47 ASP HB2 H 2.727 0.055 2 475 47 47 ASP HB3 H 2.495 0.018 2 476 47 47 ASP C C 176.985 0 1 477 47 47 ASP CA C 53.064 0.255 1 478 47 47 ASP CB C 38.612 0.226 1 479 47 47 ASP N N 124.731 0.076 1 480 48 48 ALA H H 8.365 0.011 1 481 48 48 ALA HA H 4.068 0.015 1 482 48 48 ALA HB H 1.433 0.009 1 483 48 48 ALA C C 175.114 0 1 484 48 48 ALA CA C 51.65 0.173 1 485 48 48 ALA CB C 15.232 0.118 1 486 48 48 ALA N N 119.816 0.043 1 487 49 49 THR H H 7 0.025 1 488 49 49 THR HA H 4.282 0.022 1 489 49 49 THR HB H 4.214 0.052 1 490 49 49 THR HG2 H 0.978 0.022 1 491 49 49 THR C C 179.137 0 1 492 49 49 THR CA C 57.104 0.2 1 493 49 49 THR CB C 66.909 0.236 1 494 49 49 THR CG2 C 18.245 0.133 1 495 49 49 THR N N 103.559 0.036 1 496 50 50 LYS H H 7.854 0.018 1 497 50 50 LYS HA H 4.209 0.063 1 498 50 50 LYS HB2 H 2.164 0.034 1 499 50 50 LYS HB3 H 2.164 0.034 1 500 50 50 LYS HG2 H 1.369 0.021 1 501 50 50 LYS HG3 H 1.369 0.021 1 502 50 50 LYS C C 180.119 0 1 503 50 50 LYS CA C 53.539 0.451 1 504 50 50 LYS CB C 26.237 0.162 1 505 50 50 LYS CG C 21.81 0.116 1 506 50 50 LYS N N 123.498 0.057 1 507 51 51 THR H H 7.244 0.013 1 508 51 51 THR HA H 5.475 0.037 1 509 51 51 THR HB H 3.726 0.016 1 510 51 51 THR HG2 H 0.907 0.018 1 511 51 51 THR C C 179.955 0 1 512 51 51 THR CA C 58.91 0.232 1 513 51 51 THR CB C 68.781 0.087 1 514 51 51 THR CG2 C 17.977 0.148 1 515 51 51 THR N N 110.123 0.128 1 516 52 52 PHE H H 10.086 0.047 1 517 52 52 PHE HA H 5.459 0.019 1 518 52 52 PHE HB2 H 3.174 0.021 2 519 52 52 PHE HB3 H 2.946 0.039 2 520 52 52 PHE HD1 H 7.804 0.026 1 521 52 52 PHE HD2 H 7.804 0.026 1 522 52 52 PHE HE1 H 7.13 0.032 1 523 52 52 PHE HE2 H 7.13 0.032 1 524 52 52 PHE HZ H 7.073 0.034 1 525 52 52 PHE C C 180.914 0 1 526 52 52 PHE CA C 54.315 0.175 1 527 52 52 PHE CB C 38.297 0.333 1 528 52 52 PHE CD1 C 129.34 0.1 1 529 52 52 PHE CD2 C 129.34 0.1 1 530 52 52 PHE CE1 C 128.341 0.104 1 531 52 52 PHE CE2 C 128.341 0.104 1 532 52 52 PHE CZ C 121.578 0 1 533 52 52 PHE N N 131.604 0.043 1 534 53 53 THR H H 9.108 0.019 1 535 53 53 THR HA H 5.192 0.03 1 536 53 53 THR HB H 3.702 0.031 1 537 53 53 THR HG2 H 0.905 0.015 1 538 53 53 THR C C 181.685 0 1 539 53 53 THR CA C 58.228 0.2 1 540 53 53 THR CB C 66.588 0.073 1 541 53 53 THR CG2 C 17.948 0.183 1 542 53 53 THR N N 120.228 0.107 1 543 54 54 VAL H H 9.053 0.014 1 544 54 54 VAL HA H 4.337 0.017 1 545 54 54 VAL HB H 1.31 0.04 1 546 54 54 VAL HG1 H 0.059 0.013 1 547 54 54 VAL HG2 H -0.929 0.018 1 548 54 54 VAL C C 183.205 0 1 549 54 54 VAL CA C 56.302 0.14 1 550 54 54 VAL CB C 30.388 0.056 1 551 54 54 VAL CG1 C 16.636 0.142 1 552 54 54 VAL CG2 C 15.853 0.106 1 553 54 54 VAL N N 127.134 0.119 1 554 55 55 GLN H H 8.785 0.032 1 555 55 55 GLN HA H 4.398 0.11 1 556 55 55 GLN HB2 H 2.111 0.028 2 557 55 55 GLN HB3 H 1.904 0.02 2 558 55 55 GLN HG2 H 2.285 0.022 1 559 55 55 GLN HG3 H 2.285 0.022 1 560 55 55 GLN HE21 H 7.456 0.01 2 561 55 55 GLN HE22 H 6.947 0.008 2 562 55 55 GLN C C 180.399 0 1 563 55 55 GLN CA C 52.218 0.368 1 564 55 55 GLN CB C 26.217 0.238 1 565 55 55 GLN CG C 30.601 0.114 1 566 55 55 GLN N N 126.369 0.064 1 567 55 55 GLN NE2 N 113.157 0.022 1 568 56 56 ALA H H 8.215 0.018 1 569 56 56 ALA HA H 4.583 0.029 1 570 56 56 ALA HB H 1.225 0.046 1 571 56 56 ALA CA C 50.933 0.233 1 572 56 56 ALA CB C 16.938 0.266 1 573 56 56 ALA N N 132.834 0.055 1 stop_ save_