data_6945 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; solution structure of PSD-1 ; _BMRB_accession_number 6945 _BMRB_flat_file_name bmr6945.str _Entry_type original _Submission_date 2006-01-20 _Accession_date 2006-01-20 _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 Rozak David . . 3 Sari Nese . . 4 Chen Yihong . . 5 Bryan Philip . . 6 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" 298 "13C chemical shifts" 211 "15N chemical shifts" 60 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-09-07 original author . stop_ _Original_release_date 2006-09-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure, dynamics, and stability variation in bacterial albumin binding modules: implications for species specificity ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16906768 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 He Yanan . . 2 Rozak David . . 3 Sari Nese . . 4 Chen Yihong . . 5 Bryan Philip . . 6 Orban John . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 45 _Journal_issue 33 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10102 _Page_last 10109 _Year 2006 _Details . loop_ _Keyword 'NMR solution structure' PSD-1 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PSD-1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PSD-1 $PSD-1 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_PSD-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PSD-1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 56 _Mol_residue_sequence ; MEAVDANSLAQAKEAAIKEL KQYGIGDYYIKLINNAKTVE GVESLKNEILKALPTE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 ALA 4 VAL 5 ASP 6 ALA 7 ASN 8 SER 9 LEU 10 ALA 11 GLN 12 ALA 13 LYS 14 GLU 15 ALA 16 ALA 17 ILE 18 LYS 19 GLU 20 LEU 21 LYS 22 GLN 23 TYR 24 GLY 25 ILE 26 GLY 27 ASP 28 TYR 29 TYR 30 ILE 31 LYS 32 LEU 33 ILE 34 ASN 35 ASN 36 ALA 37 LYS 38 THR 39 VAL 40 GLU 41 GLY 42 VAL 43 GLU 44 SER 45 LEU 46 LYS 47 ASN 48 GLU 49 ILE 50 LEU 51 LYS 52 ALA 53 LEU 54 PRO 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 2FS1 "Solution Structure Of Psd-1" 100.00 56 100.00 100.00 1.59e-29 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PSD-1 'hybrid of 5 bacterial' . . . . . 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 $PSD-1 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details '0.2mM~0.4mM PSD-1 protein + pH 7 50 mM sodium phosphate + 0.1 mM EDTA + 10% D2O.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $PSD-1 . mM 0.2 0.4 [U-15N] 'sodium phosphate' 50 mM . . . EDTA 0.1 mM . . . D2O 10 % . . . H2O 90 % . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.2mM~0.4mM PSD-1 protein + pH 7 50 mM sodium phosphate + 0.1 mM EDTA + 10% D2O.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $PSD-1 . mM 0.2 0.4 '[U-13C; U-15N]' 'sodium phosphate' 50 mM . . . EDTA 0.1 mM . . . D2O 10 % . . . H2O 90 % . . . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _Sample_label . save_ save_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCACONH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label . save_ save_HBHA(CBCACO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCACO)NH _Sample_label . save_ save_HCCONH_5 _Saveframe_category NMR_applied_experiment _Experiment_name HCCONH _Sample_label . save_ save_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_CCONH_7 _Saveframe_category NMR_applied_experiment _Experiment_name CCONH _Sample_label . save_ save_CBHD_8 _Saveframe_category NMR_applied_experiment _Experiment_name CBHD _Sample_label . save_ save_CBHE_9 _Saveframe_category NMR_applied_experiment _Experiment_name CBHE _Sample_label . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50.0 1 mM pH 7.0 0.1 pH 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation 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 . _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name PSD-1 _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 C C 175.59 0.02 1 2 2 2 GLU H H 7.946 0.013 1 3 2 2 GLU HA H 4.062 0.02 1 4 2 2 GLU HB2 H 1.999 0.02 1 5 2 2 GLU HB3 H 1.999 0.02 1 6 2 2 GLU C C 177.86 0.02 1 7 2 2 GLU CA C 56.775 0.267 1 8 2 2 GLU CB C 30.934 0.273 1 9 2 2 GLU N N 118.537 0.076 1 10 3 3 ALA H H 8.562 0.028 1 11 3 3 ALA HA H 3.887 0.02 1 12 3 3 ALA C C 177.359 0.02 1 13 3 3 ALA CA C 52.846 0.001 1 14 3 3 ALA CB C 19.329 0.009 1 15 3 3 ALA N N 126.006 0.033 1 16 4 4 VAL H H 8.247 0.038 1 17 4 4 VAL HA H 3.98 0.013 1 18 4 4 VAL HB H 2.011 0.021 1 19 4 4 VAL HG1 H 0.906 0.008 1 20 4 4 VAL C C 176.604 0.02 1 21 4 4 VAL CA C 62.571 0.035 1 22 4 4 VAL CB C 33.191 0.15 1 23 4 4 VAL N N 119.843 0.026 1 24 5 5 ASP H H 8.372 0.033 1 25 5 5 ASP HA H 4.533 0.103 1 26 5 5 ASP HB2 H 2.736 0.07 1 27 5 5 ASP HB3 H 2.619 0.014 1 28 5 5 ASP C C 177.146 0.02 1 29 5 5 ASP CA C 54.358 0.128 1 30 5 5 ASP CB C 41.642 0.045 1 31 5 5 ASP N N 124.737 0.138 1 32 6 6 ALA H H 8.593 0.032 1 33 6 6 ALA HA H 4.067 0.021 1 34 6 6 ALA HB H 1.356 0.012 1 35 6 6 ALA C C 174.108 0.02 1 36 6 6 ALA CA C 54.203 0.316 1 37 6 6 ALA CB C 18.958 0.183 1 38 6 6 ALA N N 126.7 0.029 1 39 7 7 ASN H H 8.567 0.023 1 40 7 7 ASN HA H 4.599 0.113 1 41 7 7 ASN HB2 H 2.794 0.016 1 42 7 7 ASN HB3 H 2.794 0.016 1 43 7 7 ASN HD21 H 7.823 0.015 1 44 7 7 ASN HD22 H 6.961 0.005 1 45 7 7 ASN C C 176.699 0.02 1 46 7 7 ASN CA C 55.057 0.268 1 47 7 7 ASN CB C 38.581 0.091 1 48 7 7 ASN N N 118.039 0.089 1 49 7 7 ASN ND2 N 113.602 0.019 1 50 8 8 SER H H 8.336 0.027 1 51 8 8 SER HA H 4.206 0.083 1 52 8 8 SER HB2 H 3.879 0.016 1 53 8 8 SER HB3 H 3.879 0.016 1 54 8 8 SER C C 176.63 0.02 1 55 8 8 SER CA C 60.902 0.227 1 56 8 8 SER CB C 62.728 0.138 1 57 8 8 SER N N 116.769 0.165 1 58 9 9 LEU H H 8.138 0.009 1 59 9 9 LEU HA H 3.951 0.051 1 60 9 9 LEU HB2 H 1.838 0.018 1 61 9 9 LEU HB3 H 1.838 0.018 1 62 9 9 LEU HG H 1.325 0.012 1 63 9 9 LEU HD1 H 0.751 0.021 1 64 9 9 LEU HD2 H 0.535 0.034 1 65 9 9 LEU C C 175.818 0.02 1 66 9 9 LEU CA C 58.232 0.094 1 67 9 9 LEU CB C 41.726 0.052 1 68 9 9 LEU CG C 25.966 0.079 1 69 9 9 LEU CD1 C 23.36 0.058 1 70 9 9 LEU N N 124.088 0.054 1 71 10 10 ALA H H 8.079 0.018 1 72 10 10 ALA HA H 3.973 0.011 1 73 10 10 ALA HB H 1.422 0.008 1 74 10 10 ALA C C 172.16 0.02 1 75 10 10 ALA CA C 55.384 0.162 1 76 10 10 ALA CB C 18.256 0.093 1 77 10 10 ALA N N 121.055 0.125 1 78 11 11 GLN H H 8.23 0.015 1 79 11 11 GLN HA H 3.99 0.016 1 80 11 11 GLN HB2 H 2.051 0.061 1 81 11 11 GLN HB3 H 2.051 0.061 1 82 11 11 GLN HG2 H 2.486 0.033 1 83 11 11 GLN HG3 H 2.327 0.024 1 84 11 11 GLN HE21 H 7.447 0.003 1 85 11 11 GLN HE22 H 6.856 0.009 1 86 11 11 GLN C C 174.621 0.02 1 87 11 11 GLN CA C 58.865 0.181 1 88 11 11 GLN CB C 28.622 0.031 1 89 11 11 GLN CG C 34.421 0.013 1 90 11 11 GLN N N 117.256 0.119 1 91 11 11 GLN NE2 N 111.631 0.006 1 92 12 12 ALA H H 8.13 0.024 1 93 12 12 ALA HA H 4.184 0.037 1 94 12 12 ALA HB H 1.545 0.012 1 95 12 12 ALA C C 172.139 0.02 1 96 12 12 ALA CA C 55.215 0.206 1 97 12 12 ALA CB C 18.481 0.089 1 98 12 12 ALA N N 123.201 0.09 1 99 13 13 LYS H H 8.349 0.024 1 100 13 13 LYS HA H 3.599 0.024 1 101 13 13 LYS HB2 H 1.864 0.02 1 102 13 13 LYS HB3 H 1.784 0.005 1 103 13 13 LYS HG2 H 1.624 0.03 1 104 13 13 LYS HG3 H 1.624 0.03 1 105 13 13 LYS HD2 H 1.769 0.02 1 106 13 13 LYS HD3 H 1.769 0.02 1 107 13 13 LYS HE2 H 2.794 0.018 1 108 13 13 LYS HE3 H 2.794 0.018 1 109 13 13 LYS CA C 60.605 0.17 1 110 13 13 LYS CB C 33.638 0.051 1 111 13 13 LYS CD C 29.186 0.02 1 112 13 13 LYS N N 119.158 0.089 1 113 14 14 GLU H H 7.928 0.037 1 114 14 14 GLU HA H 3.832 0.007 1 115 14 14 GLU HB2 H 2 0.005 1 116 14 14 GLU HB3 H 2 0.005 1 117 14 14 GLU HG2 H 2.322 0.001 1 118 14 14 GLU HG3 H 2.322 0.001 1 119 14 14 GLU C C 174.03 0.02 1 120 14 14 GLU CA C 59.608 0.219 1 121 14 14 GLU CB C 29.698 0.072 1 122 14 14 GLU CG C 36.538 0.056 1 123 14 14 GLU N N 117.552 0.17 1 124 15 15 ALA H H 8.158 0.019 1 125 15 15 ALA HA H 4.041 0.007 1 126 15 15 ALA HB H 1.419 0.02 1 127 15 15 ALA C C 175.675 0.02 1 128 15 15 ALA CA C 54.951 0.132 1 129 15 15 ALA CB C 18.25 0.15 1 130 15 15 ALA N N 120.832 0.182 1 131 16 16 ALA H H 8.04 0.055 1 132 16 16 ALA HA H 4.019 0.009 1 133 16 16 ALA HB H 1.328 0.023 1 134 16 16 ALA C C 174.243 0.02 1 135 16 16 ALA CA C 55.189 0.228 1 136 16 16 ALA CB C 18.81 0.119 1 137 16 16 ALA N N 121.177 0.112 1 138 17 17 ILE H H 8.501 0.016 1 139 17 17 ILE HA H 4.257 0.041 1 140 17 17 ILE HB H 1.532 0.009 1 141 17 17 ILE HG2 H 0.855 0.034 1 142 17 17 ILE HD1 H 0.82 0.02 1 143 17 17 ILE C C 179.421 0.02 1 144 17 17 ILE CA C 66.349 0.02 1 145 17 17 ILE CB C 38.236 0.02 1 146 17 17 ILE N N 118.335 0.105 1 147 18 18 LYS H H 7.988 0.016 1 148 18 18 LYS HA H 3.774 0.071 1 149 18 18 LYS HB2 H 1.828 0.014 1 150 18 18 LYS HB3 H 1.828 0.014 1 151 18 18 LYS HG2 H 1.384 0.02 1 152 18 18 LYS HG3 H 1.384 0.02 1 153 18 18 LYS HE2 H 2.7 0.043 1 154 18 18 LYS HE3 H 2.7 0.043 1 155 18 18 LYS C C 174.018 0.02 1 156 18 18 LYS CA C 58.152 0.132 1 157 18 18 LYS CB C 32.643 0.126 1 158 18 18 LYS N N 127.884 0.368 1 159 19 19 GLU H H 7.714 0.041 1 160 19 19 GLU HA H 3.992 0.036 1 161 19 19 GLU HB2 H 2.037 0.029 1 162 19 19 GLU HB3 H 2.037 0.029 1 163 19 19 GLU HG2 H 2.351 0.02 1 164 19 19 GLU HG3 H 2.351 0.02 1 165 19 19 GLU C C 174.683 0.02 1 166 19 19 GLU CA C 59.303 0.177 1 167 19 19 GLU CB C 29.889 0.15 1 168 19 19 GLU CG C 36.493 0.02 1 169 19 19 GLU N N 118.98 0.097 1 170 20 20 LEU H H 8.388 0.014 1 171 20 20 LEU HA H 4.09 0.052 1 172 20 20 LEU HB2 H 1.815 0.021 1 173 20 20 LEU HB3 H 1.815 0.021 1 174 20 20 LEU HG H 1.282 0.024 1 175 20 20 LEU HD1 H 0.733 0.029 1 176 20 20 LEU C C 175.033 0.02 1 177 20 20 LEU CA C 57.81 0.134 1 178 20 20 LEU CB C 41.561 0.088 1 179 20 20 LEU CG C 26.812 0.166 1 180 20 20 LEU CD1 C 23.113 0.02 1 181 20 20 LEU N N 117.317 0.098 1 182 21 21 LYS H H 8.585 0.015 1 183 21 21 LYS HA H 4.029 0.018 1 184 21 21 LYS HB2 H 1.83 0.01 1 185 21 21 LYS HB3 H 1.83 0.01 1 186 21 21 LYS HG2 H 1.501 0.02 1 187 21 21 LYS HG3 H 1.501 0.02 1 188 21 21 LYS HE2 H 2.839 0.013 1 189 21 21 LYS HE3 H 2.839 0.013 1 190 21 21 LYS C C 173.268 0.02 1 191 21 21 LYS CA C 59.831 0.271 1 192 21 21 LYS CB C 32.391 0.195 1 193 21 21 LYS CG C 26.221 0.02 1 194 21 21 LYS CD C 29.675 0.02 1 195 21 21 LYS CE C 42.162 0.041 1 196 21 21 LYS N N 119.361 0.18 1 197 22 22 GLN H H 7.638 0.012 1 198 22 22 GLN HA H 3.987 0.043 1 199 22 22 GLN HB2 H 1.868 0.007 1 200 22 22 GLN HB3 H 1.868 0.007 1 201 22 22 GLN HG2 H 2.277 0.058 1 202 22 22 GLN HG3 H 2.277 0.058 1 203 22 22 GLN HE21 H 7.332 0.047 1 204 22 22 GLN HE22 H 6.712 0.043 1 205 22 22 GLN C C 176.618 0.02 1 206 22 22 GLN CA C 58.01 0.213 1 207 22 22 GLN CB C 28.406 0.036 1 208 22 22 GLN CG C 33.746 0.02 1 209 22 22 GLN N N 118.475 0.122 1 210 22 22 GLN NE2 N 111.523 0.005 1 211 23 23 TYR H H 7.515 0.038 1 212 23 23 TYR HA H 4.486 0.024 1 213 23 23 TYR HB2 H 3.319 0.05 1 214 23 23 TYR HB3 H 2.654 0.038 1 215 23 23 TYR HD1 H 7.114 0.017 1 216 23 23 TYR HD2 H 7.114 0.017 1 217 23 23 TYR HE1 H 6.726 0.101 1 218 23 23 TYR HE2 H 6.726 0.101 1 219 23 23 TYR C C 177.09 0.02 1 220 23 23 TYR CA C 57.944 0.199 1 221 23 23 TYR CB C 39.096 0.086 1 222 23 23 TYR N N 116.374 0.105 1 223 24 24 GLY H H 7.864 0.032 1 224 24 24 GLY HA2 H 3.932 0.01 1 225 24 24 GLY HA3 H 3.816 0.002 1 226 24 24 GLY C C 178.619 0.02 1 227 24 24 GLY CA C 46.59 0.098 1 228 24 24 GLY N N 107.506 0.141 1 229 25 25 ILE H H 7.195 0.046 1 230 25 25 ILE HA H 3.986 0.006 1 231 25 25 ILE HB H 1.768 0.02 1 232 25 25 ILE HG12 H 1.295 0.029 1 233 25 25 ILE HG13 H 1.295 0.029 1 234 25 25 ILE HG2 H 0.95 0.018 1 235 25 25 ILE HD1 H 0.667 0.011 1 236 25 25 ILE C C 177.491 0.02 1 237 25 25 ILE CA C 60.652 0.163 1 238 25 25 ILE CB C 37.888 0.085 1 239 25 25 ILE CG1 C 27.403 0.118 1 240 25 25 ILE CG2 C 19.187 0.054 1 241 25 25 ILE CD1 C 12.944 0.052 1 242 25 25 ILE N N 117.904 0.076 1 243 26 26 GLY H H 8.577 0.06 1 244 26 26 GLY HA2 H 4.249 0.066 1 245 26 26 GLY HA3 H 3.949 0.005 1 246 26 26 GLY C C 178.846 0.02 1 247 26 26 GLY CA C 45.171 0.11 1 248 26 26 GLY N N 111.181 0.126 1 249 27 27 ASP H H 8.425 0.037 1 250 27 27 ASP HA H 4.172 0.055 1 251 27 27 ASP HB2 H 2.546 0.008 1 252 27 27 ASP HB3 H 2.546 0.008 1 253 27 27 ASP C C 175.784 0.02 1 254 27 27 ASP CA C 57.484 0.19 1 255 27 27 ASP CB C 41.474 0.092 1 256 27 27 ASP N N 118.791 0.098 1 257 28 28 TYR H H 8.651 0.02 1 258 28 28 TYR HA H 3.92 0.004 1 259 28 28 TYR HB2 H 2.997 0.015 1 260 28 28 TYR HB3 H 2.372 0.025 1 261 28 28 TYR HD1 H 7.069 0.026 1 262 28 28 TYR HD2 H 7.069 0.026 1 263 28 28 TYR HE1 H 6.466 0.131 1 264 28 28 TYR HE2 H 6.466 0.131 1 265 28 28 TYR C C 176.603 0.02 1 266 28 28 TYR CA C 61.388 0.158 1 267 28 28 TYR CB C 38.697 0.462 1 268 28 28 TYR N N 119.688 0.094 1 269 29 29 TYR H H 7.185 0.027 1 270 29 29 TYR HA H 3.931 0.008 1 271 29 29 TYR HB2 H 2.813 0.016 1 272 29 29 TYR HB3 H 1.773 0.009 1 273 29 29 TYR HD1 H 7.013 0.01 1 274 29 29 TYR HD2 H 7.013 0.01 1 275 29 29 TYR HE1 H 6.299 0.205 1 276 29 29 TYR HE2 H 6.299 0.205 1 277 29 29 TYR C C 176.503 0.02 1 278 29 29 TYR CA C 60.711 0.158 1 279 29 29 TYR CB C 39.282 0.434 1 280 29 29 TYR N N 115.27 0.114 1 281 30 30 ILE H H 7.425 0.029 1 282 30 30 ILE HA H 3.34 0.019 1 283 30 30 ILE HB H 1.798 0.016 1 284 30 30 ILE HG12 H 1.48 0.019 1 285 30 30 ILE HG13 H 1.48 0.019 1 286 30 30 ILE HG2 H 0.809 0.022 1 287 30 30 ILE HD1 H 0.764 0.014 1 288 30 30 ILE C C 175.915 0.02 1 289 30 30 ILE CA C 65.358 0.08 1 290 30 30 ILE CB C 38.001 0.311 1 291 30 30 ILE CG1 C 29.544 0.141 1 292 30 30 ILE CG2 C 17.728 0.169 1 293 30 30 ILE CD1 C 10.607 0.02 1 294 30 30 ILE N N 120.522 0.077 1 295 31 31 LYS H H 7.941 0.03 1 296 31 31 LYS HA H 3.853 0.054 1 297 31 31 LYS HB2 H 1.636 0.029 1 298 31 31 LYS HB3 H 1.636 0.029 1 299 31 31 LYS HG2 H 1.308 0.008 1 300 31 31 LYS HG3 H 1.308 0.008 1 301 31 31 LYS HE2 H 2.796 0.014 1 302 31 31 LYS HE3 H 2.796 0.014 1 303 31 31 LYS C C 174.442 0.02 1 304 31 31 LYS CA C 59.688 0.257 1 305 31 31 LYS CB C 31.938 0.134 1 306 31 31 LYS CG C 25.632 0.026 1 307 31 31 LYS CD C 29.373 0.02 1 308 31 31 LYS CE C 42.097 0.024 1 309 31 31 LYS N N 118.817 0.18 1 310 32 32 LEU H H 7.108 0.092 1 311 32 32 LEU HA H 3.774 0.052 1 312 32 32 LEU HB2 H 1.782 0.016 1 313 32 32 LEU HB3 H 1.347 0.008 1 314 32 32 LEU HG H 1.436 0.03 1 315 32 32 LEU HD1 H 0.675 0.03 1 316 32 32 LEU C C 173.087 0.02 1 317 32 32 LEU CA C 58.02 0.194 1 318 32 32 LEU CB C 41.909 0.106 1 319 32 32 LEU CG C 26.04 0.296 1 320 32 32 LEU CD1 C 22.465 0.112 1 321 32 32 LEU N N 117.3 0.104 1 322 33 33 ILE H H 7.723 0.032 1 323 33 33 ILE HA H 3.507 0.01 1 324 33 33 ILE HB H 2.074 0.058 1 325 33 33 ILE HG12 H 1.348 0.016 1 326 33 33 ILE HG13 H 1.348 0.016 1 327 33 33 ILE HG2 H 1.176 0.076 1 328 33 33 ILE HD1 H 0.787 0.066 1 329 33 33 ILE C C 175.345 0.02 1 330 33 33 ILE CA C 63.656 0.208 1 331 33 33 ILE CB C 36.236 0.078 1 332 33 33 ILE CG1 C 28.656 0.026 1 333 33 33 ILE CG2 C 18.302 0.02 1 334 33 33 ILE N N 119.145 0.106 1 335 34 34 ASN H H 8.157 0.027 1 336 34 34 ASN HA H 4.384 0.068 1 337 34 34 ASN HB2 H 2.643 0.011 1 338 34 34 ASN HB3 H 2.643 0.011 1 339 34 34 ASN HD21 H 7.545 0.014 1 340 34 34 ASN HD22 H 7.056 0.009 1 341 34 34 ASN C C 176.221 0.02 1 342 34 34 ASN CA C 55.699 0.168 1 343 34 34 ASN CB C 38.437 0.071 1 344 34 34 ASN N N 115.7 0.115 1 345 34 34 ASN ND2 N 112.874 0.041 1 346 35 35 ASN H H 7.665 0.043 1 347 35 35 ASN HA H 4.7 0.086 1 348 35 35 ASN HB2 H 2.741 0.048 1 349 35 35 ASN HB3 H 2.741 0.048 1 350 35 35 ASN HD21 H 7.822 0.009 1 351 35 35 ASN HD22 H 6.963 0.011 1 352 35 35 ASN C C 177.961 0.02 1 353 35 35 ASN CA C 52.957 0.23 1 354 35 35 ASN CB C 39.394 0.125 1 355 35 35 ASN N N 116.989 0.105 1 356 35 35 ASN ND2 N 113.13 0.006 1 357 36 36 ALA H H 7.49 0.04 1 358 36 36 ALA HA H 4.147 0.003 1 359 36 36 ALA HB H 1.373 0.006 1 360 36 36 ALA C C 175.547 0.02 1 361 36 36 ALA CA C 53.46 0.133 1 362 36 36 ALA CB C 19.51 0.121 1 363 36 36 ALA N N 124.671 0.078 1 364 37 37 LYS H H 8.712 0.052 1 365 37 37 LYS HA H 4.287 0.04 1 366 37 37 LYS HB2 H 1.948 0.01 1 367 37 37 LYS HB3 H 1.676 0.029 1 368 37 37 LYS HG2 H 1.441 0.003 1 369 37 37 LYS HG3 H 1.441 0.003 1 370 37 37 LYS HD2 H 1.69 0.02 1 371 37 37 LYS HD3 H 1.69 0.02 1 372 37 37 LYS HE2 H 2.943 0.017 1 373 37 37 LYS HE3 H 2.943 0.017 1 374 37 37 LYS C C 176.735 0.02 1 375 37 37 LYS CA C 56.628 0.272 1 376 37 37 LYS CB C 35.187 0.057 1 377 37 37 LYS CG C 25.32 0.02 1 378 37 37 LYS CD C 28.936 0.02 1 379 37 37 LYS CE C 42.355 0.023 1 380 37 37 LYS N N 116.47 0.116 1 381 38 38 THR H H 7.352 0.048 1 382 38 38 THR HA H 4.754 0.045 1 383 38 38 THR HB H 4.545 0.02 1 384 38 38 THR HG2 H 1.11 0.017 1 385 38 38 THR C C 178.967 0.02 1 386 38 38 THR CA C 58.574 0.253 1 387 38 38 THR CB C 72.912 0.354 1 388 38 38 THR CG2 C 22.014 0.04 1 389 38 38 THR N N 105.504 0.143 1 390 39 39 VAL H H 9.18 0.033 1 391 39 39 VAL HA H 3.292 0.015 1 392 39 39 VAL HB H 1.97 0.032 1 393 39 39 VAL HG1 H 0.887 0.015 1 394 39 39 VAL C C 175.199 0.02 1 395 39 39 VAL CA C 67.387 0.202 1 396 39 39 VAL CB C 31.703 0.182 1 397 39 39 VAL CG1 C 22.553 0.021 1 398 39 39 VAL CG2 C 21.596 0.02 1 399 39 39 VAL N N 123.106 0.144 1 400 40 40 GLU H H 9.178 0.038 1 401 40 40 GLU HA H 3.983 0.009 1 402 40 40 GLU HB2 H 1.917 0.013 1 403 40 40 GLU HB3 H 1.917 0.013 1 404 40 40 GLU HG2 H 2.348 0.046 1 405 40 40 GLU HG3 H 2.348 0.046 1 406 40 40 GLU C C 174.034 0.02 1 407 40 40 GLU CA C 60.162 0.18 1 408 40 40 GLU CB C 28.427 0.04 1 409 40 40 GLU CG C 36.737 0.145 1 410 40 40 GLU N N 120.519 0.088 1 411 41 41 GLY H H 8.351 0.026 1 412 41 41 GLY HA2 H 3.77 0.005 1 413 41 41 GLY HA3 H 3.77 0.005 1 414 41 41 GLY C C 176.881 0.02 1 415 41 41 GLY CA C 46.557 0.125 1 416 41 41 GLY N N 110.285 0.127 1 417 42 42 VAL H H 7.886 0.032 1 418 42 42 VAL HA H 3.819 0.047 1 419 42 42 VAL HB H 2.257 0.046 1 420 42 42 VAL HG1 H 0.806 0.034 1 421 42 42 VAL C C 176.658 0.02 1 422 42 42 VAL CA C 67.468 0.032 1 423 42 42 VAL CB C 31.86 0.1 1 424 42 42 VAL CG1 C 25.112 0.04 1 425 42 42 VAL CG2 C 22.153 0.02 1 426 42 42 VAL N N 123.101 0.064 1 427 43 43 GLU H H 7.921 0.034 1 428 43 43 GLU HA H 3.831 0.009 1 429 43 43 GLU HB2 H 1.97 0.032 1 430 43 43 GLU HB3 H 1.97 0.032 1 431 43 43 GLU HG2 H 2.193 0.012 1 432 43 43 GLU HG3 H 2.193 0.012 1 433 43 43 GLU C C 174.678 0.02 1 434 43 43 GLU CA C 59.563 0.259 1 435 43 43 GLU CB C 29.423 0.024 1 436 43 43 GLU CG C 36.003 0.144 1 437 43 43 GLU N N 118.686 0.242 1 438 44 44 SER H H 8.416 0.023 1 439 44 44 SER HA H 4.136 0.011 1 440 44 44 SER HB2 H 3.865 0.005 1 441 44 44 SER HB3 H 3.865 0.005 1 442 44 44 SER C C 175.806 0.02 1 443 44 44 SER CA C 61.667 0.081 1 444 44 44 SER CB C 62.679 0.166 1 445 44 44 SER N N 113.679 0.115 1 446 45 45 LEU H H 7.802 0.072 1 447 45 45 LEU HA H 4.074 0.012 1 448 45 45 LEU HB2 H 1.78 0.008 1 449 45 45 LEU HB3 H 1.78 0.008 1 450 45 45 LEU HG H 1.261 0.042 1 451 45 45 LEU HD1 H 0.752 0.026 1 452 45 45 LEU C C 173.429 0.02 1 453 45 45 LEU CA C 57.848 0.196 1 454 45 45 LEU CB C 42.691 0.1 1 455 45 45 LEU CG C 27.284 0.02 1 456 45 45 LEU CD1 C 25.088 0.037 1 457 45 45 LEU N N 122.996 0.078 1 458 46 46 LYS H H 8.568 0.037 1 459 46 46 LYS HA H 3.606 0.015 1 460 46 46 LYS HB2 H 1.879 0.022 1 461 46 46 LYS HB3 H 1.653 0.012 1 462 46 46 LYS HG2 H 1.204 0.008 1 463 46 46 LYS HG3 H 1.38 0.015 1 464 46 46 LYS HD2 H 1.673 0.017 1 465 46 46 LYS HD3 H 1.673 0.017 1 466 46 46 LYS HE2 H 2.732 0.055 1 467 46 46 LYS HE3 H 2.732 0.055 1 468 46 46 LYS C C 175.784 0.02 1 469 46 46 LYS CA C 60.6 0.197 1 470 46 46 LYS CB C 31.689 0.18 1 471 46 46 LYS CG C 24.299 0.022 1 472 46 46 LYS CD C 28.881 0.002 1 473 46 46 LYS CE C 41.67 0.02 1 474 46 46 LYS N N 119.209 0.112 1 475 47 47 ASN H H 8.077 0.04 1 476 47 47 ASN HA H 4.311 0.06 1 477 47 47 ASN HB2 H 2.667 0.042 1 478 47 47 ASN HB3 H 2.667 0.042 1 479 47 47 ASN HD21 H 7.532 0.007 1 480 47 47 ASN HD22 H 6.859 0.013 1 481 47 47 ASN C C 172.946 0.02 1 482 47 47 ASN CA C 56.448 0.153 1 483 47 47 ASN CB C 38.385 0.089 1 484 47 47 ASN N N 114.942 0.129 1 485 47 47 ASN ND2 N 112.009 0 1 486 48 48 GLU H H 8.042 0.013 1 487 48 48 GLU HA H 3.849 0.016 1 488 48 48 GLU HB2 H 2.096 0.013 1 489 48 48 GLU HB3 H 2.096 0.013 1 490 48 48 GLU HG2 H 2.286 0.013 1 491 48 48 GLU HG3 H 2.286 0.013 1 492 48 48 GLU C C 174.027 0.02 1 493 48 48 GLU CA C 59.312 0.154 1 494 48 48 GLU CB C 29.73 0.079 1 495 48 48 GLU CG C 36.346 0.02 1 496 48 48 GLU N N 120.868 0.113 1 497 49 49 ILE H H 8.286 0.029 1 498 49 49 ILE HA H 3.425 0.042 1 499 49 49 ILE HB H 1.64 0.008 1 500 49 49 ILE HG12 H 1.131 0.075 1 501 49 49 ILE HG13 H 1.131 0.075 1 502 49 49 ILE HD1 H 0.625 0.017 1 503 49 49 ILE C C 175.969 0.02 1 504 49 49 ILE CA C 64.652 0.163 1 505 49 49 ILE CB C 38.219 0.077 1 506 49 49 ILE CG1 C 30.798 0.02 1 507 49 49 ILE CG2 C 18.219 0.02 1 508 49 49 ILE CD1 C 15.232 0.012 1 509 49 49 ILE N N 120.866 0.092 1 510 50 50 LEU H H 7.924 0.034 1 511 50 50 LEU HA H 3.718 0.027 1 512 50 50 LEU HB2 H 1.646 0.024 1 513 50 50 LEU HB3 H 1.212 0.004 1 514 50 50 LEU HG H 1.215 0.003 1 515 50 50 LEU HD1 H 0.664 0.016 1 516 50 50 LEU HD2 H 0.401 0.015 1 517 50 50 LEU C C 174.082 0.02 1 518 50 50 LEU CA C 57.209 0.141 1 519 50 50 LEU CB C 41.602 0.064 1 520 50 50 LEU CG C 25.693 0.091 1 521 50 50 LEU CD1 C 23.287 0.139 1 522 50 50 LEU CD2 C 23.271 0.097 1 523 50 50 LEU N N 117.405 0.137 1 524 51 51 LYS H H 7.642 0.051 1 525 51 51 LYS HA H 3.952 0.009 1 526 51 51 LYS HB2 H 1.756 0.015 1 527 51 51 LYS HB3 H 1.756 0.015 1 528 51 51 LYS HG2 H 1.39 0.012 1 529 51 51 LYS HG3 H 1.39 0.012 1 530 51 51 LYS HD2 H 1.568 0.034 1 531 51 51 LYS HD3 H 1.568 0.034 1 532 51 51 LYS HE2 H 2.835 0.01 1 533 51 51 LYS HE3 H 2.835 0.01 1 534 51 51 LYS C C 175.98 0.02 1 535 51 51 LYS CA C 58.028 0.237 1 536 51 51 LYS CB C 32.523 0.038 1 537 51 51 LYS CG C 25.386 0.194 1 538 51 51 LYS CD C 29.481 0.089 1 539 51 51 LYS CE C 42.166 0.045 1 540 51 51 LYS N N 117.571 0.099 1 541 52 52 ALA H H 7.37 0.03 1 542 52 52 ALA HA H 4.249 0.013 1 543 52 52 ALA HB H 1.318 0.013 1 544 52 52 ALA C C 175.979 0.02 1 545 52 52 ALA CA C 52.183 0.181 1 546 52 52 ALA CB C 19.424 0.052 1 547 52 52 ALA N N 120.5 0.103 1 548 53 53 LEU H H 7.482 0.017 1 549 53 53 LEU HD1 H 0.622 0.02 1 550 53 53 LEU HD2 H 0.404 0.02 1 551 53 53 LEU CA C 53.785 0.02 1 552 53 53 LEU CB C 41.196 0.02 1 553 53 53 LEU N N 121.153 0.098 1 554 54 54 PRO C C 176.174 0.02 1 555 54 54 PRO CA C 62.973 0.308 1 556 54 54 PRO CB C 32.085 0.095 1 557 55 55 THR H H 8.32 0.01 1 558 55 55 THR HA H 4.205 0.028 1 559 55 55 THR HB H 4.315 0.077 1 560 55 55 THR HG2 H 1.098 0.004 1 561 55 55 THR C C 179.405 0.02 1 562 55 55 THR CA C 61.575 0.233 1 563 55 55 THR CB C 69.823 0.291 1 564 55 55 THR CG2 C 21.82 0.008 1 565 55 55 THR N N 114.232 0.113 1 566 56 56 GLU H H 7.952 0.01 1 567 56 56 GLU CA C 58.077 0.02 1 568 56 56 GLU CB C 31.359 0.02 1 569 56 56 GLU N N 127.296 0.078 1 stop_ save_