data_6680 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and sidechain 1H, 13C, and 15N Chemical Shift Assignments for A219. ; _BMRB_accession_number 6680 _BMRB_flat_file_name bmr6680.str _Entry_type original _Submission_date 2005-06-08 _Accession_date 2005-06-09 _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 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" 331 "13C chemical shifts" 181 "15N chemical shifts" 68 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 'A219 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'A219 monomer' $A219_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_A219_mutant_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common A219 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 59 _Mol_residue_sequence ; MYYLVVNKQQNAFYEVLNMP NLNEDQRNAFIQSLKDDPSQ SANVLAEAQKLNDVQAPKA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 TYR 3 TYR 4 LEU 5 VAL 6 VAL 7 ASN 8 LYS 9 GLN 10 GLN 11 ASN 12 ALA 13 PHE 14 TYR 15 GLU 16 VAL 17 LEU 18 ASN 19 MET 20 PRO 21 ASN 22 LEU 23 ASN 24 GLU 25 ASP 26 GLN 27 ARG 28 ASN 29 ALA 30 PHE 31 ILE 32 GLN 33 SER 34 LEU 35 LYS 36 ASP 37 ASP 38 PRO 39 SER 40 GLN 41 SER 42 ALA 43 ASN 44 VAL 45 LEU 46 ALA 47 GLU 48 ALA 49 GLN 50 LYS 51 LEU 52 ASN 53 ASP 54 VAL 55 GLN 56 ALA 57 PRO 58 LYS 59 ALA 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 1ZXG "Solution Structure Of A219" 100.00 59 100.00 100.00 1.74e-32 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $A219_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 $A219_mutant_protein 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_A219_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $A219_mutant_protein . mM 0.2 0.4 '[U-13C; U-15N]' 'ammonium bicarbonate' 2 mM . . . 'postassium phosphate buffer' 100 mM . . . D2O 10 % . . . stop_ save_ save_A219_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $A219_mutant_protein . mM 0.2 0.4 . 'ammonium bicarbonate' 2 mM . . . '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_3DH(CCO)NH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name 3DH(CCO)NH-TOCSY _Sample_label . save_ save_2DTOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name 2DTOCSY _Sample_label . save_ save_2D-CBHD_8 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-CBHD _Sample_label . save_ save_2DCBHE_9 _Saveframe_category NMR_applied_experiment _Experiment_name 2DCBHE _Sample_label . save_ save_2D_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details 'A219 protein, 2mM ammonium bicarbonate, pH7.0' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 0.1 pH temperature 298 . 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 $A219_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'A219 monomer' _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 HE H 2.005 0.001 1 2 1 1 MET CE C 16.812 0.014 1 3 2 2 TYR H H 8.225 0 1 4 2 2 TYR HA H 4.521 0 1 5 2 2 TYR HB2 H 2.858 0.026 1 6 2 2 TYR HB3 H 2.858 0.026 1 7 2 2 TYR HE1 H 6.768 0.002 1 8 2 2 TYR HE2 H 6.768 0.002 1 9 2 2 TYR CA C 59.835 0 1 10 2 2 TYR CB C 39.285 0.308 1 11 2 2 TYR N N 120.713 0 1 12 3 3 TYR H H 7.95 0.018 1 13 3 3 TYR HA H 4.657 0.002 1 14 3 3 TYR HB2 H 2.74 0.015 1 15 3 3 TYR HB3 H 2.74 0.015 1 16 3 3 TYR HE1 H 6.802 0.005 1 17 3 3 TYR HE2 H 6.802 0.005 1 18 3 3 TYR CA C 53.129 0.28 1 19 3 3 TYR CB C 38.994 0.176 1 20 3 3 TYR CE1 C 120.35 0 1 21 3 3 TYR CE2 C 120.35 0 1 22 3 3 TYR N N 121.961 0.121 1 23 4 4 LEU H H 8.388 0.012 1 24 4 4 LEU HA H 4.043 0 1 25 4 4 LEU HB2 H 2.2 0.064 2 26 4 4 LEU HB3 H 1.986 0.046 2 27 4 4 LEU HD1 H 0.904 0.003 1 28 4 4 LEU HD2 H 0.842 0.002 1 29 4 4 LEU CB C 40.981 0.337 1 30 4 4 LEU CD1 C 24.876 0.011 1 31 4 4 LEU CD2 C 23.407 0.005 1 32 4 4 LEU N N 122.094 0.106 1 33 5 5 VAL H H 8.114 0.008 1 34 5 5 VAL HA H 4.079 0.006 1 35 5 5 VAL HB H 1.942 0.008 1 36 5 5 VAL HG1 H 0.896 0.021 1 37 5 5 VAL HG2 H 0.875 0.01 1 38 5 5 VAL CA C 62.355 0.058 1 39 5 5 VAL CB C 32.555 0.126 1 40 5 5 VAL CG1 C 21.12 0.065 1 41 5 5 VAL CG2 C 20.672 0.06 1 42 5 5 VAL N N 123.324 0.227 1 43 6 6 VAL H H 8.356 0.026 1 44 6 6 VAL HA H 4.237 0 1 45 6 6 VAL HB H 1.444 0 1 46 6 6 VAL HG1 H 0.793 0.001 1 47 6 6 VAL HG2 H 0.872 0.004 1 48 6 6 VAL CA C 62.334 0 1 49 6 6 VAL CB C 33.07 0 1 50 6 6 VAL CG1 C 22.956 0.032 1 51 6 6 VAL CG2 C 17.37 0.159 1 52 6 6 VAL N N 124.455 0.194 1 53 7 7 ASN H H 7.997 0.009 1 54 7 7 ASN HA H 4.596 0.014 1 55 7 7 ASN HB2 H 2.664 0 1 56 7 7 ASN HB3 H 2.664 0 1 57 7 7 ASN HD21 H 7.404 0.006 2 58 7 7 ASN HD22 H 6.742 0.006 2 59 7 7 ASN CA C 54.41 0.057 1 60 7 7 ASN CB C 41.1 0.009 1 61 7 7 ASN N N 121.936 0.297 1 62 7 7 ASN ND2 N 111.91 0.151 1 63 8 8 LYS H H 7.955 0.007 1 64 8 8 LYS HA H 4.166 0.033 1 65 8 8 LYS HB2 H 1.744 0.006 1 66 8 8 LYS HB3 H 1.744 0.006 1 67 8 8 LYS HG2 H 1.377 0.012 1 68 8 8 LYS HG3 H 1.377 0.012 1 69 8 8 LYS HD2 H 2.481 0.028 1 70 8 8 LYS HD3 H 2.481 0.028 1 71 8 8 LYS CA C 62.38 0.085 1 72 8 8 LYS CB C 32.886 0.066 1 73 8 8 LYS CG C 24.929 0.027 1 74 8 8 LYS CD C 36.373 0.223 1 75 8 8 LYS CE C 39.256 0 1 76 8 8 LYS N N 119.861 0.142 1 77 9 9 GLN H H 8.258 0.042 1 78 9 9 GLN HA H 4.165 0.028 1 79 9 9 GLN HB2 H 1.97 0.009 1 80 9 9 GLN HB3 H 1.97 0.009 1 81 9 9 GLN HG2 H 2.246 0.021 1 82 9 9 GLN HG3 H 2.246 0.021 1 83 9 9 GLN HE21 H 7.507 0.008 2 84 9 9 GLN HE22 H 6.796 0.008 2 85 9 9 GLN CA C 56.99 0.083 1 86 9 9 GLN CB C 29.215 0.18 1 87 9 9 GLN CG C 34.013 0.074 1 88 9 9 GLN N N 120.372 0.127 1 89 9 9 GLN NE2 N 113.938 0.063 1 90 10 10 GLN H H 8.221 0.013 1 91 10 10 GLN HA H 4.158 0.013 1 92 10 10 GLN HB2 H 1.977 0.002 1 93 10 10 GLN HB3 H 1.977 0.002 1 94 10 10 GLN HG2 H 2.245 0.017 1 95 10 10 GLN HG3 H 2.245 0.017 1 96 10 10 GLN HE21 H 8.001 0.01 2 97 10 10 GLN HE22 H 7.443 0.206 2 98 10 10 GLN CA C 56.979 0.185 1 99 10 10 GLN CB C 29.35 0.162 1 100 10 10 GLN CG C 33.993 0.087 1 101 10 10 GLN N N 120.341 0 1 102 10 10 GLN NE2 N 112.748 0.062 1 103 11 11 ASN H H 8.387 0.016 1 104 11 11 ASN HA H 4.429 0 1 105 11 11 ASN HB2 H 2.816 0.007 1 106 11 11 ASN HB3 H 2.816 0.007 1 107 11 11 ASN CA C 54.506 0.264 1 108 11 11 ASN CB C 39.185 0.272 1 109 11 11 ASN N N 119.384 0.182 1 110 12 12 ALA H H 7.883 0.026 1 111 12 12 ALA HA H 4.016 0.043 1 112 12 12 ALA HB H 1.353 0.031 1 113 12 12 ALA CA C 55.352 0.181 1 114 12 12 ALA CB C 19.159 0.091 1 115 12 12 ALA N N 123.178 0.388 1 116 13 13 PHE H H 7.79 0.007 1 117 13 13 PHE HA H 3.903 0.023 1 118 13 13 PHE HB2 H 3.038 0.023 1 119 13 13 PHE HB3 H 3.038 0.023 1 120 13 13 PHE HD1 H 7.151 0.081 1 121 13 13 PHE HD2 H 7.151 0.081 1 122 13 13 PHE HE1 H 7.106 0.088 1 123 13 13 PHE HE2 H 7.106 0.088 1 124 13 13 PHE CA C 60.681 0.081 1 125 13 13 PHE CB C 38.735 0.216 1 126 13 13 PHE CD1 C 126.891 0 1 127 13 13 PHE CD2 C 126.891 0 1 128 13 13 PHE CE1 C 127.829 0 1 129 13 13 PHE CE2 C 127.829 0 1 130 13 13 PHE N N 115.905 0.183 1 131 14 14 TYR H H 7.631 0.012 1 132 14 14 TYR HA H 3.951 0.034 1 133 14 14 TYR HB2 H 3.042 0.009 1 134 14 14 TYR HB3 H 3.042 0.009 1 135 14 14 TYR HD1 H 7.09 0.032 1 136 14 14 TYR HD2 H 7.09 0.032 1 137 14 14 TYR HE1 H 6.867 0.041 1 138 14 14 TYR HE2 H 6.867 0.041 1 139 14 14 TYR CA C 61.189 0.126 1 140 14 14 TYR CB C 38.228 0.169 1 141 14 14 TYR CD1 C 127.854 0 1 142 14 14 TYR CD2 C 127.854 0 1 143 14 14 TYR CE1 C 120.401 0 1 144 14 14 TYR CE2 C 120.401 0 1 145 14 14 TYR N N 117.626 0.144 1 146 15 15 GLU H H 8.157 0.01 1 147 15 15 GLU HA H 3.926 0.016 1 148 15 15 GLU HB2 H 1.994 0.019 1 149 15 15 GLU HB3 H 1.994 0.019 1 150 15 15 GLU HG2 H 2.28 0.023 1 151 15 15 GLU HG3 H 2.28 0.023 1 152 15 15 GLU CA C 59.595 0.177 1 153 15 15 GLU CB C 29.598 0.066 1 154 15 15 GLU CG C 36.344 0.06 1 155 15 15 GLU N N 118.109 0.098 1 156 16 16 VAL H H 7.856 0.009 1 157 16 16 VAL HA H 3.654 0.017 1 158 16 16 VAL HB H 1.984 0.009 1 159 16 16 VAL HG1 H 0.796 0.014 1 160 16 16 VAL HG2 H 0.783 0 1 161 16 16 VAL CA C 66.143 0.055 1 162 16 16 VAL CB C 31.695 0.065 1 163 16 16 VAL CG1 C 19.382 0 1 164 16 16 VAL CG2 C 19.225 0 1 165 16 16 VAL N N 118.798 0.111 1 166 17 17 LEU H H 8.032 0.044 1 167 17 17 LEU HA H 3.786 0.016 1 168 17 17 LEU HB2 H 1.628 0.022 2 169 17 17 LEU HB3 H 1.575 0.016 2 170 17 17 LEU HG H 1.46 0.092 1 171 17 17 LEU HD1 H 0.733 0.003 1 172 17 17 LEU HD2 H 0.695 0.015 1 173 17 17 LEU CA C 57.74 0.121 1 174 17 17 LEU CB C 41.926 0.139 1 175 17 17 LEU CG C 27.127 0.111 1 176 17 17 LEU CD1 C 24.935 0.167 1 177 17 17 LEU CD2 C 23.731 0.034 1 178 17 17 LEU N N 119.034 0.137 1 179 18 18 ASN H H 7.266 0.013 1 180 18 18 ASN HA H 4.569 0.017 1 181 18 18 ASN HB2 H 2.716 0.024 2 182 18 18 ASN HB3 H 2.354 0.021 2 183 18 18 ASN HD21 H 7.165 0.006 2 184 18 18 ASN HD22 H 6.466 0.005 2 185 18 18 ASN CA C 53.258 0.093 1 186 18 18 ASN CB C 39.846 0.113 1 187 18 18 ASN N N 113.773 0.152 1 188 18 18 ASN ND2 N 113.963 0.059 1 189 19 19 MET H H 7.196 0.007 1 190 19 19 MET HA H 4.486 0.038 1 191 19 19 MET HB2 H 2.022 0.105 1 192 19 19 MET HB3 H 2.022 0.105 1 193 19 19 MET HE H 1.867 0.002 1 194 19 19 MET CA C 55.279 0.269 1 195 19 19 MET CB C 31.388 0 1 196 19 19 MET CE C 18.38 0.01 1 197 19 19 MET N N 122.92 0.234 1 198 20 20 PRO HA H 4.383 0.017 1 199 20 20 PRO HB2 H 2.08 0.077 1 200 20 20 PRO HB3 H 2.08 0.077 1 201 20 20 PRO HG2 H 2.028 0.045 1 202 20 20 PRO HG3 H 2.028 0.045 1 203 20 20 PRO CA C 64.997 0.09 1 204 20 20 PRO CB C 32.662 0.071 1 205 20 20 PRO CG C 27.096 0 1 206 21 21 ASN H H 8.612 0.008 1 207 21 21 ASN HA H 4.923 0.037 1 208 21 21 ASN HB2 H 2.865 0.018 1 209 21 21 ASN HB3 H 2.865 0.018 1 210 21 21 ASN HD21 H 7.148 0.005 2 211 21 21 ASN HD22 H 7.133 0.047 2 212 21 21 ASN CA C 52.683 0.046 1 213 21 21 ASN CB C 38.709 0.09 1 214 21 21 ASN N N 114.24 0.125 1 215 21 21 ASN ND2 N 114.865 0.048 1 216 22 22 LEU H H 6.546 0.008 1 217 22 22 LEU HA H 4.417 0.023 1 218 22 22 LEU HB2 H 1.686 0.039 2 219 22 22 LEU HB3 H 1.515 0.024 2 220 22 22 LEU HD1 H 0.989 0.052 1 221 22 22 LEU HD2 H 0.875 0.019 1 222 22 22 LEU CA C 54.082 0.134 1 223 22 22 LEU CB C 43.508 0.081 1 224 22 22 LEU CD1 C 27.31 0.122 1 225 22 22 LEU CD2 C 24.671 0.035 1 226 22 22 LEU N N 117.429 0.099 1 227 23 23 ASN H H 8.561 0.007 1 228 23 23 ASN HA H 4.876 0.029 1 229 23 23 ASN HB2 H 3.178 0.032 2 230 23 23 ASN HB3 H 2.757 0.017 2 231 23 23 ASN HD21 H 7.529 0.005 2 232 23 23 ASN HD22 H 7.02 0.009 2 233 23 23 ASN CA C 51.394 0.181 1 234 23 23 ASN CB C 38.898 0.12 1 235 23 23 ASN N N 119.423 0.152 1 236 23 23 ASN ND2 N 112.723 0.036 1 237 24 24 GLU H H 8.623 0.012 1 238 24 24 GLU HA H 3.871 0.021 1 239 24 24 GLU HB2 H 1.973 0.013 1 240 24 24 GLU HB3 H 1.973 0.013 1 241 24 24 GLU HG2 H 2.258 0.012 1 242 24 24 GLU HG3 H 2.258 0.012 1 243 24 24 GLU CA C 59.889 0.122 1 244 24 24 GLU CB C 29.637 0.106 1 245 24 24 GLU CG C 36.267 0.012 1 246 24 24 GLU N N 118.916 0.201 1 247 25 25 ASP H H 8.018 0.003 1 248 25 25 ASP HA H 4.345 0.031 1 249 25 25 ASP HB2 H 2.599 0.02 1 250 25 25 ASP HB3 H 2.599 0.02 1 251 25 25 ASP CA C 57.382 0.041 1 252 25 25 ASP CB C 40.287 0.145 1 253 25 25 ASP N N 119.097 0.065 1 254 26 26 GLN H H 8.292 0.015 1 255 26 26 GLN HA H 3.767 0.02 1 256 26 26 GLN HB2 H 2.376 0.027 2 257 26 26 GLN HB3 H 1.621 0.026 2 258 26 26 GLN HG2 H 2.396 0.013 1 259 26 26 GLN HG3 H 2.396 0.013 1 260 26 26 GLN HE21 H 8.359 0.004 2 261 26 26 GLN HE22 H 7.283 0.007 2 262 26 26 GLN CA C 57.73 0.233 1 263 26 26 GLN CB C 28.688 0.136 1 264 26 26 GLN CG C 33.787 0.122 1 265 26 26 GLN N N 120.567 0.23 1 266 26 26 GLN NE2 N 111.467 0.087 1 267 27 27 ARG HD2 H 3.413 0.092 2 268 27 27 ARG HD3 H 3.165 0.018 2 269 27 27 ARG H H 8.503 0.01 1 270 27 27 ARG HA H 3.751 0.019 1 271 27 27 ARG HB2 H 1.703 0.019 1 272 27 27 ARG HB3 H 1.703 0.019 1 273 27 27 ARG HG2 H 1.479 0.01 1 274 27 27 ARG HG3 H 1.479 0.01 1 275 27 27 ARG HE H 7.471 0.108 1 276 27 27 ARG CA C 60.619 0.116 1 277 27 27 ARG CB C 30.7 0.076 1 278 27 27 ARG CG C 27.343 0.016 1 279 27 27 ARG CD C 43.304 0 1 280 27 27 ARG N N 118.58 0.128 1 281 27 27 ARG NE N 116.03 0 1 282 28 28 ASN H H 8.394 0.005 1 283 28 28 ASN HA H 4.351 0.02 1 284 28 28 ASN HB2 H 2.87 0.025 2 285 28 28 ASN HB3 H 2.72 0.025 2 286 28 28 ASN HD21 H 7.667 0.012 2 287 28 28 ASN HD22 H 6.955 0.001 2 288 28 28 ASN CA C 55.784 0.099 1 289 28 28 ASN CB C 37.841 0.082 1 290 28 28 ASN N N 115.541 0.105 1 291 28 28 ASN ND2 N 112.865 0.023 1 292 29 29 ALA H H 7.736 0.006 1 293 29 29 ALA HA H 4.072 0.072 1 294 29 29 ALA HB H 1.234 0.021 1 295 29 29 ALA CA C 55.124 0.199 1 296 29 29 ALA CB C 17.972 0.326 1 297 29 29 ALA N N 123.491 0.366 1 298 30 30 PHE H H 7.944 0.022 1 299 30 30 PHE HA H 4.527 0.023 1 300 30 30 PHE HB2 H 3.015 0.089 2 301 30 30 PHE HB3 H 2.868 0.03 2 302 30 30 PHE HD1 H 7.212 0.098 1 303 30 30 PHE HD2 H 7.212 0.098 1 304 30 30 PHE HE1 H 7.301 0.071 1 305 30 30 PHE HE2 H 7.301 0.071 1 306 30 30 PHE CA C 60.57 0.108 1 307 30 30 PHE CB C 39.194 0.187 1 308 30 30 PHE CD1 C 126.941 0 1 309 30 30 PHE CD2 C 126.941 0 1 310 30 30 PHE CE1 C 126.916 0 1 311 30 30 PHE CE2 C 126.916 0 1 312 30 30 PHE N N 118.142 0.086 1 313 31 31 ILE H H 8.447 0.01 1 314 31 31 ILE HA H 3.67 0.024 1 315 31 31 ILE HB H 2.051 0.025 1 316 31 31 ILE HG12 H 1.635 0.016 2 317 31 31 ILE HG13 H 1.31 0.027 2 318 31 31 ILE HG2 H 0.853 0.017 1 319 31 31 ILE HD1 H 0.711 0.013 1 320 31 31 ILE CA C 64.744 0.095 1 321 31 31 ILE CB C 36.89 0.087 1 322 31 31 ILE CG1 C 29.199 0.065 1 323 31 31 ILE CG2 C 12.726 0.002 1 324 31 31 ILE CD1 C 12.264 0.003 1 325 31 31 ILE N N 119.63 0.192 1 326 32 32 GLN H H 8.127 0.013 1 327 32 32 GLN HA H 3.854 0.014 1 328 32 32 GLN HB2 H 2.132 0.018 1 329 32 32 GLN HB3 H 2.132 0.018 1 330 32 32 GLN HG2 H 2.334 0.025 1 331 32 32 GLN HG3 H 2.334 0.025 1 332 32 32 GLN HE21 H 7.83 0.011 2 333 32 32 GLN HE22 H 6.703 0.007 2 334 32 32 GLN CA C 58.632 0.156 1 335 32 32 GLN CB C 28.073 0.16 1 336 32 32 GLN CG C 33.745 0.031 1 337 32 32 GLN N N 119.246 0.15 1 338 32 32 GLN NE2 N 113.892 0.09 1 339 33 33 SER H H 7.978 0.016 1 340 33 33 SER HA H 4.115 0.012 1 341 33 33 SER HB2 H 3.871 0.047 1 342 33 33 SER HB3 H 3.871 0.047 1 343 33 33 SER CA C 62.279 0.13 1 344 33 33 SER CB C 63.197 0.255 1 345 33 33 SER N N 115.402 0.028 1 346 34 34 LEU H H 7.911 0.005 1 347 34 34 LEU HA H 3.897 0.031 1 348 34 34 LEU HB2 H 2.005 0.029 2 349 34 34 LEU HB3 H 1.227 0.021 2 350 34 34 LEU HG H 1.672 0.068 1 351 34 34 LEU HD1 H 1.171 0.019 1 352 34 34 LEU HD2 H 0.564 0.034 1 353 34 34 LEU CA C 57.268 0.087 1 354 34 34 LEU CB C 42.365 0.093 1 355 34 34 LEU CG C 25.718 0 1 356 34 34 LEU CD1 C 21.748 0 1 357 34 34 LEU CD2 C 25.582 0.098 1 358 34 34 LEU N N 121.268 0.311 1 359 35 35 LYS H H 7.84 0.012 1 360 35 35 LYS HA H 4.016 0.013 1 361 35 35 LYS HB2 H 1.892 0.034 1 362 35 35 LYS HB3 H 1.892 0.034 1 363 35 35 LYS HG2 H 1.407 0.002 1 364 35 35 LYS HG3 H 1.407 0.002 1 365 35 35 LYS HE2 H 2.856 0 2 366 35 35 LYS HE3 H 2.794 0 2 367 35 35 LYS CA C 59.03 0.093 1 368 35 35 LYS CB C 32.966 0.07 1 369 35 35 LYS CG C 25.407 0.361 1 370 35 35 LYS CE C 42.141 0.118 1 371 35 35 LYS N N 117.807 0.134 1 372 36 36 ASP H H 8.259 0.006 1 373 36 36 ASP HA H 4.373 0.019 1 374 36 36 ASP HB2 H 2.642 0.017 1 375 36 36 ASP HB3 H 2.642 0.017 1 376 36 36 ASP CA C 56.674 0.115 1 377 36 36 ASP CB C 40.953 0.285 1 378 36 36 ASP N N 118.806 0.101 1 379 37 37 ASP H H 7.533 0.006 1 380 37 37 ASP HA H 4.941 0.018 1 381 37 37 ASP HB2 H 2.66 0.007 2 382 37 37 ASP HB3 H 2.545 0.008 2 383 37 37 ASP CA C 51.809 0.023 1 384 37 37 ASP CB C 40.863 0.296 1 385 37 37 ASP N N 113.567 0.337 1 386 38 38 PRO HA H 4.417 0.045 1 387 38 38 PRO HB2 H 2.481 0.012 1 388 38 38 PRO HB3 H 2.481 0.012 1 389 38 38 PRO HG2 H 2.008 0.019 1 390 38 38 PRO HG3 H 2.008 0.019 1 391 38 38 PRO HD2 H 4.245 0.014 1 392 38 38 PRO HD3 H 4.245 0.014 1 393 38 38 PRO CA C 64.402 0.11 1 394 38 38 PRO CB C 32.252 0.169 1 395 38 38 PRO CG C 27.129 0 1 396 38 38 PRO CD C 52.832 0.216 1 397 39 39 SER H H 8.254 0.011 1 398 39 39 SER HA H 4.007 0.009 1 399 39 39 SER HB2 H 4.318 0.015 1 400 39 39 SER HB3 H 4.318 0.015 1 401 39 39 SER CA C 61.404 0.391 1 402 39 39 SER CB C 62.761 0.167 1 403 39 39 SER N N 115.257 0.155 1 404 40 40 GLN H H 7.686 0.007 1 405 40 40 GLN HA H 4.65 0.06 1 406 40 40 GLN HB2 H 1.924 0.017 1 407 40 40 GLN HB3 H 1.924 0.017 1 408 40 40 GLN HG2 H 2.509 0.095 2 409 40 40 GLN HG3 H 2.324 0.037 2 410 40 40 GLN CA C 55.164 0.343 1 411 40 40 GLN CB C 28.552 0.286 1 412 40 40 GLN CG C 33.614 0.083 1 413 40 40 GLN N N 120.277 0.251 1 414 41 41 SER H H 7.502 0.005 1 415 41 41 SER HA H 3.813 0.032 1 416 41 41 SER HB2 H 3.826 0.02 1 417 41 41 SER HB3 H 3.826 0.02 1 418 41 41 SER CA C 62.889 0.097 1 419 41 41 SER CB C 63.626 0.264 1 420 41 41 SER N N 115.586 0.137 1 421 42 42 ALA H H 8.534 0.007 1 422 42 42 ALA HA H 4.026 0.016 1 423 42 42 ALA HB H 1.358 0.02 1 424 42 42 ALA CA C 55.425 0.197 1 425 42 42 ALA CB C 18.188 0.315 1 426 42 42 ALA N N 122.236 0.208 1 427 43 43 ASN H H 7.741 0.009 1 428 43 43 ASN HA H 4.47 0.015 1 429 43 43 ASN HB2 H 2.895 0.024 1 430 43 43 ASN HB3 H 2.895 0.024 1 431 43 43 ASN CA C 55.935 0.145 1 432 43 43 ASN CB C 38.287 0.099 1 433 43 43 ASN N N 117.908 0.127 1 434 44 44 VAL H H 8.121 0.008 1 435 44 44 VAL HA H 3.619 0.066 1 436 44 44 VAL HB H 1.935 0.032 1 437 44 44 VAL HG1 H 0.925 0.033 1 438 44 44 VAL HG2 H 0.872 0.013 1 439 44 44 VAL CA C 66.178 0.131 1 440 44 44 VAL CB C 31.858 0.031 1 441 44 44 VAL CG1 C 19.979 0.281 1 442 44 44 VAL CG2 C 20.945 0.16 1 443 44 44 VAL N N 121.938 0.293 1 444 45 45 LEU H H 8.255 0.015 1 445 45 45 LEU HA H 3.634 0.045 1 446 45 45 LEU HB2 H 1.547 0.024 1 447 45 45 LEU HB3 H 1.547 0.024 1 448 45 45 LEU HG H 1.589 0.009 1 449 45 45 LEU HD1 H 0.76 0.016 1 450 45 45 LEU HD2 H 0.746 0.021 1 451 45 45 LEU CA C 57.945 0.117 1 452 45 45 LEU CB C 41.493 0.09 1 453 45 45 LEU CG C 25.505 0.357 1 454 45 45 LEU CD1 C 24.551 0.112 1 455 45 45 LEU CD2 C 23.958 0.444 1 456 45 45 LEU N N 118.548 0.188 1 457 46 46 ALA H H 7.509 0.007 1 458 46 46 ALA HA H 4.047 0.007 1 459 46 46 ALA HB H 1.475 0.019 1 460 46 46 ALA CA C 54.93 0.115 1 461 46 46 ALA CB C 18.151 0.093 1 462 46 46 ALA N N 119.789 0.132 1 463 47 47 GLU H H 7.784 0.007 1 464 47 47 GLU HA H 3.968 0.035 1 465 47 47 GLU HB2 H 2.13 0.024 1 466 47 47 GLU HB3 H 2.13 0.024 1 467 47 47 GLU HG2 H 2.412 0.036 1 468 47 47 GLU HG3 H 2.412 0.036 1 469 47 47 GLU CA C 59.059 0.098 1 470 47 47 GLU CB C 29.667 0.119 1 471 47 47 GLU CG C 36.315 0.094 1 472 47 47 GLU N N 119.663 0.168 1 473 48 48 ALA H H 8.342 0.012 1 474 48 48 ALA HA H 3.522 0.039 1 475 48 48 ALA HB H 0.579 0.022 1 476 48 48 ALA CA C 55.207 0.069 1 477 48 48 ALA CB C 17.601 0.377 1 478 48 48 ALA N N 123.336 0.287 1 479 49 49 GLN H H 8.383 0.011 1 480 49 49 GLN HA H 3.811 0.014 1 481 49 49 GLN HB2 H 1.972 0.017 1 482 49 49 GLN HB3 H 1.972 0.017 1 483 49 49 GLN HG2 H 2.212 0.042 1 484 49 49 GLN HG3 H 2.212 0.042 1 485 49 49 GLN HE21 H 7.445 0.006 2 486 49 49 GLN HE22 H 6.853 0.01 2 487 49 49 GLN CA C 58.391 0.14 1 488 49 49 GLN CB C 28.757 0.153 1 489 49 49 GLN CG C 33.764 0.121 1 490 49 49 GLN N N 117.468 0.059 1 491 49 49 GLN NE2 N 112.307 0.068 1 492 50 50 LYS H H 7.526 0.004 1 493 50 50 LYS HA H 4.073 0.029 1 494 50 50 LYS HB2 H 1.878 0.009 1 495 50 50 LYS HB3 H 1.878 0.009 1 496 50 50 LYS HG2 H 1.419 0.028 1 497 50 50 LYS HG3 H 1.419 0.028 1 498 50 50 LYS CA C 59.329 0.118 1 499 50 50 LYS CB C 32.482 0.124 1 500 50 50 LYS CG C 25.412 0.17 1 501 50 50 LYS N N 118.481 0.178 1 502 51 51 LEU H H 7.704 0.021 1 503 51 51 LEU HA H 4.148 0.034 1 504 51 51 LEU HB2 H 1.724 0.045 1 505 51 51 LEU HB3 H 1.724 0.045 1 506 51 51 LEU HG H 1.597 0.011 1 507 51 51 LEU HD1 H 0.984 0.069 1 508 51 51 LEU HD2 H 0.832 0.019 1 509 51 51 LEU CA C 57.308 0.132 1 510 51 51 LEU CB C 42.075 0.103 1 511 51 51 LEU CG C 29.72 0 1 512 51 51 LEU CD1 C 24.249 0.084 1 513 51 51 LEU CD2 C 24.038 0.028 1 514 51 51 LEU N N 120.391 0.192 1 515 52 52 ASN H H 8.627 0.009 1 516 52 52 ASN HA H 3.922 0.016 1 517 52 52 ASN HB2 H 2.984 0.033 2 518 52 52 ASN HB3 H 2.514 0.025 2 519 52 52 ASN HD21 H 7.521 0.006 2 520 52 52 ASN HD22 H 6.642 0.006 2 521 52 52 ASN CA C 57.214 0.042 1 522 52 52 ASN CB C 41.522 0.159 1 523 52 52 ASN N N 117.417 0.087 1 524 52 52 ASN ND2 N 114.62 0.136 1 525 53 53 ASP H H 8.079 0.011 1 526 53 53 ASP HA H 4.471 0.017 1 527 53 53 ASP HB2 H 2.73 0.015 1 528 53 53 ASP HB3 H 2.73 0.015 1 529 53 53 ASP CA C 56.398 0.311 1 530 53 53 ASP CB C 40.328 0.182 1 531 53 53 ASP N N 117.87 0.122 1 532 54 54 VAL H H 7.938 0.004 1 533 54 54 VAL HA H 4.118 0.018 1 534 54 54 VAL HB H 2.274 0.032 1 535 54 54 VAL HG1 H 1.049 0.026 1 536 54 54 VAL HG2 H 0.986 0.033 1 537 54 54 VAL CA C 64.065 0.117 1 538 54 54 VAL CB C 32.076 0.049 1 539 54 54 VAL CG1 C 21.274 0.208 1 540 54 54 VAL CG2 C 22.416 0.475 1 541 54 54 VAL N N 118.573 0.123 1 542 55 55 GLN H H 7.562 0.016 1 543 55 55 GLN HA H 4.352 0.015 1 544 55 55 GLN HB2 H 1.927 0.118 1 545 55 55 GLN HB3 H 1.927 0.118 1 546 55 55 GLN HG2 H 2.321 0.025 2 547 55 55 GLN HG3 H 2.674 0.033 2 548 55 55 GLN HE21 H 7.931 0.054 2 549 55 55 GLN HE22 H 6.877 0.005 2 550 55 55 GLN CA C 55.891 0.128 1 551 55 55 GLN CB C 28.404 0.116 1 552 55 55 GLN CG C 36.142 0.059 1 553 55 55 GLN N N 119.858 0.172 1 554 55 55 GLN NE2 N 116.484 0.095 1 555 56 56 ALA H H 7.085 0.009 1 556 56 56 ALA HA H 3.899 0.015 1 557 56 56 ALA HB H 1.359 0.015 1 558 56 56 ALA CA C 54.53 0.042 1 559 56 56 ALA CB C 19.98 0.027 1 560 56 56 ALA N N 127.887 0.544 1 561 57 57 PRO HA H 3.992 0.026 1 562 57 57 PRO HB2 H 2.85 0.004 1 563 57 57 PRO HB3 H 2.85 0.004 1 564 57 57 PRO CA C 62.537 0.182 1 565 57 57 PRO CB C 32.425 0 1 566 58 58 LYS H H 8.326 0.008 1 567 58 58 LYS HA H 4.117 0.097 1 568 58 58 LYS HB2 H 1.831 0.012 1 569 58 58 LYS HB3 H 1.831 0.012 1 570 58 58 LYS HG2 H 2.003 0 1 571 58 58 LYS HG3 H 2.003 0 1 572 58 58 LYS CA C 55.566 0 1 573 58 58 LYS CB C 30.095 0.303 1 574 58 58 LYS N N 123.383 0.281 1 575 59 59 ALA H H 7.962 0.007 1 576 59 59 ALA HA H 4.095 0 1 577 59 59 ALA HB H 1.309 0.002 1 578 59 59 ALA CA C 53.856 0.01 1 579 59 59 ALA CB C 20.17 0.021 1 580 59 59 ALA N N 131.99 0 1 stop_ save_