data_27684 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; CXCL3 ; _BMRB_accession_number 27684 _BMRB_flat_file_name bmr27684.str _Entry_type original _Submission_date 2018-11-06 _Accession_date 2018-11-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'CXCL3 dimeric backbone resonance assignments' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gulati Khushboo . . 2 Gangele Krishnakant . . 3 Kumar Dinesh . . 4 Poluri 'Krishna Mohan' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 67 "13C chemical shifts" 130 "15N chemical shifts" 67 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-01-08 original BMRB . stop_ _Original_release_date 2018-11-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; An inter-switch between hydrophobic and charged amino acids generated druggable small molecule binding pocket in chemokine paralog CXCL3 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30528777 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gulati Khushboo . . 2 Gangele Krishnakant . . 3 Kumar Dinesh . . 4 Poluri 'Krishna Mohan' . . stop_ _Journal_abbreviation 'Arch. Biochem. Biophys.' _Journal_name_full 'Archives of biochemistry and biophysics' _Journal_volume 662 _Journal_issue . _Journal_ISSN 1096-0384 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 121 _Page_last 128 _Year 2018 _Details . loop_ _Keyword CXCL3 'Growth related oncogene proteins' 'Molecular evolution' 'Paralog Proteins' chemokines stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CXCL3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CXCL3 $CXCL3 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'chemotactic gradients' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CXCL3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CXCL3 _Molecular_mass 7827 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function ; Chemokines are the small proteins that play roles in many pathophysiological activities including wound healing, inflammation, angiogenesis, and cancer metastasis etc. ; ; They perform these functions by interacting with their cellular partners namely, G-protein coupled receptor (GPCRs) present on the leukocytes and the glycosaminoglycans (GAGs) present on endothelial cells. ; stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 73 _Mol_residue_sequence ; AVVASELRCQCLNTLPRVDF ETIQSLTVTPPGPHCTQTEV IATLKDGQEVCLNPQGPRLQ IIIKKILKSGKSS ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 VAL 3 VAL 4 ALA 5 SER 6 GLU 7 LEU 8 ARG 9 CYS 10 GLN 11 CYS 12 LEU 13 ASN 14 THR 15 LEU 16 PRO 17 ARG 18 VAL 19 ASP 20 PHE 21 GLU 22 THR 23 ILE 24 GLN 25 SER 26 LEU 27 THR 28 VAL 29 THR 30 PRO 31 PRO 32 GLY 33 PRO 34 HIS 35 CYS 36 THR 37 GLN 38 THR 39 GLU 40 VAL 41 ILE 42 ALA 43 THR 44 LEU 45 LYS 46 ASP 47 GLY 48 GLN 49 GLU 50 VAL 51 CYS 52 LEU 53 ASN 54 PRO 55 GLN 56 GLY 57 PRO 58 ARG 59 LEU 60 GLN 61 ILE 62 ILE 63 ILE 64 LYS 65 LYS 66 ILE 67 LEU 68 LYS 69 SER 70 GLY 71 LYS 72 SER 73 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 NCBI NM_203320.2 CXCL3 . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Variant $CXCL3 Mouse 10090 Eukaryota Metazoa Mus musculus CXCL3 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 $CXCL3 'recombinant technology' . Escherichia coli BL21 pET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Sodium Phosphate Buffer of strength 50 mM at pH 6.0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CXCL3 1 mM '[U-99% 13C; U-99% 15N]' D2O 10 % '[U-100% 2H]' H2O 90 % 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version 1.9.1 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' 'Freely Available' http://www.cara.nmr-software.org/download/CARA_1.9.1.7_win32.gz stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details ; CARA (Computer Aided Resonance Assignment) is a freely available software (developed in Professor Kurt Wuthrich's group) for the analysis of NMR spectra and is particularly suited for protein resonance assignment. ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'Equipped with Cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'The protein is very stable at low ionic strength and it is useful to get very good resolved NMR spectra.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.050 . M pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details ; PANAV (http://panav.wishartlab.com/) is an efficient chemical shift validation and re-referencing tool which has been used here to validate the chemical shift referencing. According to this online application tool, the chemical shifts may be deviated from the reference database shifts as per the following: CO: -0.11ppm CA: -0.37ppm CB: -0.33ppm N: -0.23ppm. ; 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 'Indirectly Referenced' C 13 'methyl carbon' ppm 0 na indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 'Indirectly Referenced' N 15 nitrogen ppm 0 na 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 'Probabilistic Approach to NMR Assignment and Validation (Online Application tool).' loop_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCA' '3D HNCACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CXCL3 _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 ALA H H 8.443 0.020 1 2 1 1 ALA CA C 52.339 0.3 1 3 1 1 ALA CB C 19.326 0.3 1 4 1 1 ALA N N 123.496 0.3 1 5 2 2 VAL H H 8.172 0.020 1 6 2 2 VAL CA C 62.331 0.3 1 7 2 2 VAL CB C 32.792 0.3 1 8 2 2 VAL N N 120.381 0.3 1 9 3 3 VAL H H 8.197 0.020 1 10 3 3 VAL CA C 62.128 0.3 1 11 3 3 VAL CB C 32.784 0.3 1 12 3 3 VAL N N 125.326 0.3 1 13 4 4 ALA H H 8.365 0.020 1 14 4 4 ALA CA C 52.889 0.3 1 15 4 4 ALA CB C 18.953 0.3 1 16 4 4 ALA N N 128.431 0.3 1 17 5 5 SER H H 8.112 0.020 1 18 5 5 SER CA C 58.794 0.3 1 19 5 5 SER CB C 63.497 0.3 1 20 5 5 SER N N 114.565 0.3 1 21 6 6 GLU H H 8.278 0.020 1 22 6 6 GLU CA C 56.249 0.3 1 23 6 6 GLU CB C 30.124 0.3 1 24 6 6 GLU N N 121.886 0.3 1 25 7 7 LEU H H 8.014 0.020 1 26 7 7 LEU CA C 55.148 0.3 1 27 7 7 LEU CB C 41.728 0.3 1 28 7 7 LEU N N 122.633 0.3 1 29 8 8 ARG H H 8.289 0.020 1 30 8 8 ARG CA C 54.946 0.3 1 31 8 8 ARG CB C 31.241 0.3 1 32 8 8 ARG N N 120.553 0.3 1 33 9 9 CYS H H 8.165 0.020 1 34 9 9 CYS CA C 55.728 0.3 1 35 9 9 CYS CB C 38.687 0.3 1 36 9 9 CYS N N 119.109 0.3 1 37 10 10 GLN H H 11.434 0.020 1 38 10 10 GLN CA C 57.205 0.3 1 39 10 10 GLN CB C 31.427 0.3 1 40 10 10 GLN N N 126.364 0.3 1 41 11 11 CYS H H 9.438 0.020 1 42 11 11 CYS CA C 54.482 0.3 1 43 11 11 CYS CB C 41.666 0.3 1 44 11 11 CYS N N 120.335 0.3 1 45 12 12 LEU H H 8.626 0.020 1 46 12 12 LEU CA C 55.988 0.3 1 47 12 12 LEU CB C 42.225 0.3 1 48 12 12 LEU N N 125.154 0.3 1 49 13 13 ASN H H 7.824 0.020 1 50 13 13 ASN CA C 52.281 0.3 1 51 13 13 ASN CB C 40.673 0.3 1 52 13 13 ASN N N 115.198 0.3 1 53 14 14 THR H H 8.238 0.020 1 54 14 14 THR CA C 60.159 0.3 1 55 14 14 THR CB C 71.516 0.3 1 56 14 14 THR N N 110.736 0.3 1 57 15 15 LEU H H 8.581 0.020 1 58 15 15 LEU CA C 52.165 0.3 1 59 15 15 LEU CB C 42.969 0.3 1 60 15 15 LEU N N 123.272 0.3 1 61 17 17 ARG H H 7.200 0.020 1 62 17 17 ARG CA C 55.235 0.3 1 63 17 17 ARG CB C 31.923 0.3 1 64 17 17 ARG N N 113.509 0.3 1 65 18 18 VAL H H 7.520 0.020 1 66 18 18 VAL CA C 60.361 0.3 1 67 18 18 VAL CB C 35.026 0.3 1 68 18 18 VAL N N 116.955 0.3 1 69 19 19 ASP H H 8.494 0.020 1 70 19 19 ASP CA C 54.164 0.3 1 71 19 19 ASP CB C 40.922 0.3 1 72 19 19 ASP N N 124.058 0.3 1 73 20 20 PHE H H 9.154 0.020 1 74 20 20 PHE CA C 61.404 0.3 1 75 20 20 PHE CB C 39.494 0.3 1 76 20 20 PHE N N 128.314 0.3 1 77 21 21 GLU H H 9.027 0.020 1 78 21 21 GLU CA C 58.479 0.3 1 79 21 21 GLU CB C 28.758 0.3 1 80 21 21 GLU N N 117.371 0.3 1 81 22 22 THR H H 7.561 0.020 1 82 22 22 THR CA C 61.867 0.3 1 83 22 22 THR CB C 70.089 0.3 1 84 22 22 THR N N 107.361 0.3 1 85 23 23 ILE H H 7.094 0.020 1 86 23 23 ILE CA C 63.605 0.3 1 87 23 23 ILE CB C 38.874 0.3 1 88 23 23 ILE N N 120.763 0.3 1 89 24 24 GLN H H 9.487 0.020 1 90 24 24 GLN CA C 56.741 0.3 1 91 24 24 GLN CB C 30.620 0.3 1 92 24 24 GLN N N 127.970 0.3 1 93 25 25 SER H H 7.944 0.020 1 94 25 25 SER CA C 58.218 0.3 1 95 25 25 SER CB C 65.062 0.3 1 96 25 25 SER N N 109.735 0.3 1 97 26 26 LEU H H 8.790 0.020 1 98 26 26 LEU CA C 54.193 0.3 1 99 26 26 LEU CB C 46.941 0.3 1 100 26 26 LEU N N 122.335 0.3 1 101 27 27 THR H H 9.123 0.020 1 102 27 27 THR CA C 61.954 0.3 1 103 27 27 THR CB C 71.392 0.3 1 104 27 27 THR N N 121.653 0.3 1 105 28 28 VAL H H 9.488 0.020 1 106 28 28 VAL CA C 60.825 0.3 1 107 28 28 VAL CB C 34.095 0.3 1 108 28 28 VAL N N 126.568 0.3 1 109 29 29 THR H H 9.118 0.020 1 110 29 29 THR CA C 59.145 0.3 1 111 29 29 THR CB C 70.399 0.3 1 112 29 29 THR N N 123.672 0.3 1 113 32 32 GLY H H 8.219 0.020 1 114 32 32 GLY CA C 45.157 0.3 1 115 32 32 GLY N N 109.961 0.3 1 116 34 34 HIS H H 8.299 0.020 1 117 34 34 HIS CA C 55.293 0.3 1 118 34 34 HIS CB C 30.268 0.3 1 119 34 34 HIS N N 112.033 0.3 1 120 35 35 CYS H H 7.025 0.020 1 121 35 35 CYS CA C 56.829 0.3 1 122 35 35 CYS CB C 41.232 0.3 1 123 35 35 CYS N N 116.560 0.3 1 124 36 36 THR H H 8.281 0.020 1 125 36 36 THR CA C 63.055 0.3 1 126 36 36 THR CB C 69.034 0.3 1 127 36 36 THR N N 117.919 0.3 1 128 37 37 GLN H H 7.388 0.020 1 129 37 37 GLN CA C 53.874 0.3 1 130 37 37 GLN CB C 31.365 0.3 1 131 37 37 GLN N N 118.807 0.3 1 132 38 38 THR H H 8.475 0.020 1 133 38 38 THR CA C 63.518 0.3 1 134 38 38 THR CB C 68.972 0.3 1 135 38 38 THR N N 120.762 0.3 1 136 39 39 GLU H H 8.323 0.020 1 137 39 39 GLU CA C 55.843 0.3 1 138 39 39 GLU CB C 32.854 0.3 1 139 39 39 GLU N N 124.389 0.3 1 140 40 40 VAL H H 9.444 0.020 1 141 40 40 VAL CA C 61.027 0.3 1 142 40 40 VAL CB C 32.722 0.3 1 143 40 40 VAL N N 124.925 0.3 1 144 41 41 ILE H H 8.800 0.020 1 145 41 41 ILE CA C 59.985 0.3 1 146 41 41 ILE CB C 40.922 0.3 1 147 41 41 ILE N N 125.899 0.3 1 148 42 42 ALA H H 9.638 0.020 1 149 42 42 ALA CA C 50.022 0.3 1 150 42 42 ALA CB C 20.132 0.3 1 151 42 42 ALA N N 132.164 0.3 1 152 43 43 THR H H 8.827 0.020 1 153 43 43 THR CA C 62.504 0.3 1 154 43 43 THR CB C 68.972 0.3 1 155 43 43 THR N N 120.635 0.3 1 156 44 44 LEU H H 9.390 0.020 1 157 44 44 LEU CA C 53.700 0.3 1 158 44 44 LEU CB C 40.859 0.3 1 159 44 44 LEU N N 127.462 0.3 1 160 45 45 LYS H H 8.539 0.020 1 161 45 45 LYS CA C 59.468 0.3 1 162 45 45 LYS CB C 32.358 0.3 1 163 45 45 LYS N N 120.644 0.3 1 164 46 46 ASP H H 7.783 0.020 1 165 46 46 ASP CA C 53.295 0.3 1 166 46 46 ASP CB C 40.177 0.3 1 167 46 46 ASP N N 115.955 0.3 1 168 47 47 GLY H H 8.047 0.020 1 169 47 47 GLY CA C 44.781 0.3 1 170 47 47 GLY N N 108.533 0.3 1 171 48 48 GLN H H 7.940 0.020 1 172 48 48 GLN CA C 57.118 0.3 1 173 48 48 GLN CB C 30.682 0.3 1 174 48 48 GLN N N 120.225 0.3 1 175 49 49 GLU H H 8.275 0.020 1 176 49 49 GLU CA C 54.917 0.3 1 177 49 49 GLU CB C 31.303 0.3 1 178 49 49 GLU N N 120.267 0.3 1 179 50 50 VAL H H 8.989 0.020 1 180 50 50 VAL CA C 59.435 0.3 1 181 50 50 VAL CB C 35.523 0.3 1 182 50 50 VAL N N 119.026 0.3 1 183 51 51 CYS H H 8.754 0.020 1 184 51 51 CYS CA C 56.683 0.3 1 185 51 51 CYS CB C 46.755 0.3 1 186 51 51 CYS N N 122.044 0.3 1 187 52 52 LEU H H 8.640 0.020 1 188 52 52 LEU CA C 52.571 0.3 1 189 52 52 LEU CB C 44.149 0.3 1 190 52 52 LEU N N 121.217 0.3 1 191 53 53 ASN H H 8.560 0.020 1 192 53 53 ASN CA C 51.123 0.3 1 193 53 53 ASN CB C 38.874 0.3 1 194 53 53 ASN N N 121.335 0.3 1 195 55 55 GLN H H 7.696 0.020 1 196 55 55 GLN CA C 55.119 0.3 1 197 55 55 GLN CB C 29.069 0.3 1 198 55 55 GLN N N 113.772 0.3 1 199 56 56 GLY H H 7.882 0.020 1 200 56 56 GLY CA C 45.070 0.3 1 201 56 56 GLY N N 109.668 0.3 1 202 58 58 ARG H H 8.443 0.020 1 203 58 58 ARG CA C 58.421 0.3 1 204 58 58 ARG CB C 29.193 0.3 1 205 58 58 ARG N N 117.379 0.3 1 206 59 59 LEU H H 7.805 0.020 1 207 59 59 LEU CA C 57.842 0.3 1 208 59 59 LEU CB C 40.549 0.3 1 209 59 59 LEU N N 120.018 0.3 1 210 60 60 GLN H H 7.507 0.020 1 211 60 60 GLN CA C 59.203 0.3 1 212 60 60 GLN CB C 27.827 0.3 1 213 60 60 GLN N N 115.121 0.3 1 214 61 61 ILE H H 7.188 0.020 1 215 61 61 ILE CA C 64.503 0.3 1 216 61 61 ILE CB C 37.881 0.3 1 217 61 61 ILE N N 119.395 0.3 1 218 62 62 ILE H H 7.757 0.020 1 219 62 62 ILE CA C 65.429 0.3 1 220 62 62 ILE CB C 37.943 0.3 1 221 62 62 ILE N N 120.452 0.3 1 222 63 63 ILE H H 8.219 0.020 1 223 63 63 ILE CA C 65.632 0.3 1 224 63 63 ILE CB C 37.322 0.3 1 225 63 63 ILE N N 118.221 0.3 1 226 64 64 LYS H H 7.682 0.020 1 227 64 64 LYS CA C 60.274 0.3 1 228 64 64 LYS CB C 32.171 0.3 1 229 64 64 LYS N N 118.675 0.3 1 230 65 65 LYS H H 7.793 0.020 1 231 65 65 LYS CA C 59.492 0.3 1 232 65 65 LYS CB C 32.412 0.3 1 233 65 65 LYS N N 117.676 0.3 1 234 66 66 ILE H H 8.160 0.020 1 235 66 66 ILE CA C 65.372 0.3 1 236 66 66 ILE CB C 38.687 0.3 1 237 66 66 ILE N N 118.891 0.3 1 238 67 67 LEU H H 8.088 0.020 1 239 67 67 LEU CA C 57.031 0.3 1 240 67 67 LEU CB C 40.735 0.3 1 241 67 67 LEU N N 119.185 0.3 1 242 68 68 LYS H H 7.387 0.020 1 243 68 68 LYS CA C 56.596 0.3 1 244 68 68 LYS CB C 32.233 0.3 1 245 68 68 LYS N N 117.184 0.3 1 246 69 69 SER H H 7.747 0.020 1 247 69 69 SER CA C 59.521 0.3 1 248 69 69 SER CB C 64.069 0.3 1 249 69 69 SER N N 115.723 0.3 1 250 70 70 GLY H H 8.328 0.020 1 251 70 70 GLY CA C 45.224 0.3 1 252 70 70 GLY N N 110.174 0.3 1 253 71 71 LYS H H 8.030 0.020 1 254 71 71 LYS CA C 56.104 0.3 1 255 71 71 LYS CB C 33.350 0.3 1 256 71 71 LYS N N 120.704 0.3 1 257 72 72 SER H H 8.429 0.020 1 258 72 72 SER CA C 58.508 0.3 1 259 72 72 SER CB C 64.069 0.3 1 260 72 72 SER N N 118.045 0.3 1 261 73 73 SER H H 7.873 0.020 1 262 73 73 SER CA C 60.014 0.3 1 263 73 73 SER CB C 64.565 0.3 1 264 73 73 SER N N 122.715 0.3 1 stop_ save_