data_27986 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Mouse CCL2 ; _BMRB_accession_number 27986 _BMRB_flat_file_name bmr27986.str _Entry_type original _Submission_date 2019-07-24 _Accession_date 2019-07-24 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Mouse CCL2 backbone resonance assignment' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Joshi Nidhi . . 2 Kumar Dinesh . . 3 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" 126 "13C chemical shifts" 140 "15N chemical shifts" 70 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-09-28 original BMRB . stop_ _Original_release_date 2019-07-24 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Dissecting the differential structural and dynamics features of CCL2 chemokine orthologs ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32289428 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Joshi Nidhi . . 2 Nagar Nupur . . 3 Gulati Khushboo . . 4 Gangele Krishnakant . . 5 Mishra Amit . . 6 Kumar Dinesh . . 7 Poluri 'Krishna Mohan' M. . stop_ _Journal_abbreviation 'Int. J. Biol. Macromol.' _Journal_name_full 'International journal of biological macromolecules' _Journal_volume 156 _Journal_issue . _Journal_ISSN 1879-0003 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 239 _Page_last 251 _Year 2020 _Details . loop_ _Keyword chemokines 'functional divergence' glycosylation stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Mouse CCL2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CCL2 $CCL2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CCL2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CCL2 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function ; CCL2 is a member of CC chemokine family and recognized as a crucial chemotactic factor for monocyte/ microglia recruitment and migration towards the site of infection. ; stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 76 _Mol_residue_sequence ; QPDAVNAPLTCCYSFTSKMI PMSRLESYKRITSSRCPKEA VVFVTKLKREVCADPKKEWV QTYIKNLDRNQMRSEP ; loop_ _Residue_seq_code _Residue_label 1 GLN 2 PRO 3 ASP 4 ALA 5 VAL 6 ASN 7 ALA 8 PRO 9 LEU 10 THR 11 CYS 12 CYS 13 TYR 14 SER 15 PHE 16 THR 17 SER 18 LYS 19 MET 20 ILE 21 PRO 22 MET 23 SER 24 ARG 25 LEU 26 GLU 27 SER 28 TYR 29 LYS 30 ARG 31 ILE 32 THR 33 SER 34 SER 35 ARG 36 CYS 37 PRO 38 LYS 39 GLU 40 ALA 41 VAL 42 VAL 43 PHE 44 VAL 45 THR 46 LYS 47 LEU 48 LYS 49 ARG 50 GLU 51 VAL 52 CYS 53 ALA 54 ASP 55 PRO 56 LYS 57 LYS 58 GLU 59 TRP 60 VAL 61 GLN 62 THR 63 TYR 64 ILE 65 LYS 66 ASN 67 LEU 68 ASP 69 ARG 70 ASN 71 GLN 72 MET 73 ARG 74 SER 75 GLU 76 PRO 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 BC145869.1 'Mus musculus chemokine (C-C motif) ligand 2' . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $CCL2 Mouse 10090 Eukaryota Metazoa Mus musculus CCL2 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 $CCL2 'recombinant technology' . Escherichia coli 'BL21 DE3' pET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Mouse CCL2 in 50mM sodium phosphate buffer at pH 6.0.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CCL2 1.0 mM '[U-99% 13C; U-99% 15N]' D2O 10 % '[U-100% 2H]' H2O 90 % 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 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 TXI cryo probe' 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 stable in described buffer condition and it is useful to get very good resolved NMR spectra.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM 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 . 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 na indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' 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 ; Detected reference offsets CO: 0.00ppm CA: 0.38ppm CB: 0.73ppm N: 0.60ppm Number of assignments: 311 Number of deviant assignments: 0 Number of suspicious assignments after ref-calibration when necessary: 5 N6 HA: 3.728 I20 H: 5.694 K48 CB: 28.01 V60 H: 5.513 N66 HA: 3.716 ; 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 CCL2 _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 GLN H H 8.113 0.02 1 2 1 1 GLN HA H 4.188 0.02 1 3 1 1 GLN CA C 55.897 0.3 1 4 1 1 GLN CB C 30.576 0.3 1 5 1 1 GLN N N 119.236 0.3 1 6 3 3 ASP H H 8.411 0.02 1 7 3 3 ASP HA H 4.424 0.02 1 8 3 3 ASP HB2 H 2.548 0.02 1 9 3 3 ASP CA C 53.99 0.3 1 10 3 3 ASP CB C 40.457 0.3 1 11 3 3 ASP N N 120.101 0.3 1 12 4 4 ALA H H 8.238 0.02 1 13 4 4 ALA HA H 4.275 0.02 1 14 4 4 ALA HB H 1.33 0.02 1 15 4 4 ALA CA C 52.285 0.3 1 16 4 4 ALA CB C 18.593 0.3 1 17 4 4 ALA N N 124.595 0.3 1 18 5 5 VAL H H 8.003 0.02 1 19 5 5 VAL HA H 4.2 0.02 1 20 5 5 VAL HB H 2.312 0.02 1 21 5 5 VAL CA C 63.514 0.3 1 22 5 5 VAL CB C 31.446 0.3 1 23 5 5 VAL N N 118.525 0.3 1 24 6 6 ASN H H 8.317 0.02 1 25 6 6 ASN HA H 3.728 0.02 1 26 6 6 ASN CA C 52.652 0.3 1 27 6 6 ASN CB C 37.782 0.3 1 28 6 6 ASN N N 116.791 0.3 1 29 7 7 ALA H H 7.527 0.02 1 30 7 7 ALA HA H 4.25 0.02 1 31 7 7 ALA HB H 1.417 0.02 1 32 7 7 ALA CA C 49.823 0.3 1 33 7 7 ALA CB C 17.899 0.3 1 34 7 7 ALA N N 122.696 0.3 1 35 9 9 LEU H H 8.857 0.02 1 36 9 9 LEU HA H 4.424 0.02 1 37 9 9 LEU HB2 H 2.175 0.02 1 38 9 9 LEU HB3 H 2.175 0.02 1 39 9 9 LEU CA C 53.455 0.3 1 40 9 9 LEU CB C 45.091 0.3 1 41 9 9 LEU N N 123.707 0.3 1 42 10 10 THR H H 8.877 0.02 1 43 10 10 THR HG1 H 5.492 0.02 1 44 10 10 THR CA C 62.271 0.3 1 45 10 10 THR CB C 68.918 0.3 1 46 10 10 THR N N 128.023 0.3 1 47 11 11 CYS H H 8.34 0.02 1 48 11 11 CYS HA H 4.498 0.02 1 49 11 11 CYS HB2 H 2.585 0.02 1 50 11 11 CYS HB3 H 2.585 0.02 1 51 11 11 CYS CA C 51.628 0.3 1 52 11 11 CYS CB C 40.767 0.3 1 53 11 11 CYS N N 119.882 0.3 1 54 12 12 CYS H H 7.846 0.02 1 55 12 12 CYS CA C 55.632 0.3 1 56 12 12 CYS CB C 43.75 0.3 1 57 12 12 CYS N N 116.911 0.3 1 58 13 13 TYR H H 9.412 0.02 1 59 13 13 TYR CA C 58.566 0.3 1 60 13 13 TYR CB C 38.504 0.3 1 61 13 13 TYR N N 122.619 0.3 1 62 14 14 SER H H 7.431 0.02 1 63 14 14 SER HA H 4.088 0.02 1 64 14 14 SER CA C 56.489 0.3 1 65 14 14 SER CB C 63.946 0.3 1 66 14 14 SER N N 113.916 0.3 1 67 15 15 PHE H H 8.142 0.02 1 68 15 15 PHE CA C 53.712 0.3 1 69 15 15 PHE CB C 41.948 0.3 1 70 15 15 PHE N N 116.24 0.3 1 71 16 16 THR H H 8.634 0.02 1 72 16 16 THR HG2 H 1.914 0.02 1 73 16 16 THR CA C 61.986 0.3 1 74 16 16 THR CB C 68.98 0.3 1 75 16 16 THR N N 115.835 0.3 1 76 17 17 SER H H 8.911 0.02 1 77 17 17 SER CA C 58.724 0.3 1 78 17 17 SER CB C 63.565 0.3 1 79 17 17 SER N N 122.901 0.3 1 80 18 18 LYS H H 7.953 0.02 1 81 18 18 LYS HA H 4.25 0.02 1 82 18 18 LYS CA C 54.312 0.3 1 83 18 18 LYS CB C 33.651 0.3 1 84 18 18 LYS N N 122.973 0.3 1 85 19 19 MET H H 7.933 0.02 1 86 19 19 MET CA C 54.895 0.3 1 87 19 19 MET CB C 31.63 0.3 1 88 19 19 MET N N 120.878 0.3 1 89 20 20 ILE H H 5.694 0.02 1 90 20 20 ILE CA C 57.688 0.3 1 91 20 20 ILE CB C 40.519 0.3 1 92 20 20 ILE N N 124.714 0.3 1 93 22 22 MET H H 8.349 0.02 1 94 22 22 MET CA C 57.165 0.3 1 95 22 22 MET CB C 31.282 0.3 1 96 22 22 MET N N 125.147 0.3 1 97 23 23 SER H H 8.2 0.02 1 98 23 23 SER CA C 59.472 0.3 1 99 23 23 SER CB C 61.89 0.3 1 100 23 23 SER N N 111.405 0.3 1 101 24 24 ARG H H 7.587 0.02 1 102 24 24 ARG CA C 55.165 0.3 1 103 24 24 ARG CB C 30.183 0.3 1 104 24 24 ARG N N 118.093 0.3 1 105 25 25 LEU H H 7.666 0.02 1 106 25 25 LEU HA H 4.101 0.02 1 107 25 25 LEU HB2 H 1.799 0.02 1 108 25 25 LEU CA C 54.998 0.3 1 109 25 25 LEU CB C 43.53 0.3 1 110 25 25 LEU N N 119.235 0.3 1 111 26 26 GLU H H 9.162 0.02 1 112 26 26 GLU CA C 56.427 0.3 1 113 26 26 GLU CB C 33.078 0.3 1 114 26 26 GLU N N 119.331 0.3 1 115 27 27 SER H H 8.142 0.02 1 116 27 27 SER CA C 57.919 0.3 1 117 27 27 SER CB C 63.884 0.3 1 118 27 27 SER N N 110.385 0.3 1 119 28 28 TYR H H 8.284 0.02 1 120 28 28 TYR CA C 55.71 0.3 1 121 28 28 TYR CB C 41.886 0.3 1 122 28 28 TYR N N 114.704 0.3 1 123 29 29 LYS H H 9.127 0.02 1 124 29 29 LYS CA C 54.032 0.3 1 125 29 29 LYS CB C 35.299 0.3 1 126 29 29 LYS N N 118.785 0.3 1 127 30 30 ARG H H 8.915 0.02 1 128 30 30 ARG HD3 H 2.531 0.02 1 129 30 30 ARG CA C 55.425 0.3 1 130 30 30 ARG CB C 31.881 0.3 1 131 30 30 ARG N N 120.077 0.3 1 132 31 31 ILE H H 8.521 0.02 1 133 31 31 ILE HA H 4.56 0.02 1 134 31 31 ILE CA C 60.432 0.3 1 135 31 31 ILE CB C 38.497 0.3 1 136 31 31 ILE N N 123.824 0.3 1 137 32 32 THR H H 8.407 0.02 1 138 32 32 THR CA C 60.204 0.3 1 139 32 32 THR CB C 69.691 0.3 1 140 32 32 THR N N 115.378 0.3 1 141 33 33 SER H H 7.636 0.02 1 142 33 33 SER CA C 58.176 0.3 1 143 33 33 SER CB C 63.221 0.3 1 144 33 33 SER N N 116.243 0.3 1 145 34 34 SER H H 7.588 0.02 1 146 34 34 SER CA C 58.13 0.3 1 147 34 34 SER CB C 63.346 0.3 1 148 34 34 SER N N 116.224 0.3 1 149 35 35 ARG H H 8.003 0.02 1 150 35 35 ARG HA H 4.474 0.02 1 151 35 35 ARG CA C 53.278 0.3 1 152 35 35 ARG CB C 30.887 0.3 1 153 35 35 ARG N N 121.908 0.3 1 154 36 36 CYS H H 7.164 0.02 1 155 36 36 CYS HG H 1.194 0.02 1 156 36 36 CYS CA C 50.756 0.3 1 157 36 36 CYS CB C 34.864 0.3 1 158 36 36 CYS N N 115.963 0.3 1 159 38 38 LYS H H 6.583 0.02 1 160 38 38 LYS HA H 4.374 0.02 1 161 38 38 LYS HZ H 7.356 0.02 1 162 38 38 LYS CA C 53.816 0.3 1 163 38 38 LYS CB C 35.266 0.3 1 164 38 38 LYS N N 110.744 0.3 1 165 39 39 GLU H H 8.433 0.02 1 166 39 39 GLU CA C 56.386 0.3 1 167 39 39 GLU CB C 28.933 0.3 1 168 39 39 GLU N N 123.392 0.3 1 169 40 40 ALA H H 8.661 0.02 1 170 40 40 ALA CA C 50.519 0.3 1 171 40 40 ALA CB C 25.193 0.3 1 172 40 40 ALA N N 121.212 0.3 1 173 41 41 VAL H H 8.327 0.02 1 174 41 41 VAL CA C 60.957 0.3 1 175 41 41 VAL CB C 33.818 0.3 1 176 41 41 VAL N N 122.368 0.3 1 177 42 42 VAL H H 8.97 0.02 1 178 42 42 VAL HG2 H 0.523 0.02 1 179 42 42 VAL CA C 60.491 0.3 1 180 42 42 VAL CB C 33.085 0.3 1 181 42 42 VAL N N 125.525 0.3 1 182 43 43 PHE H H 9.25 0.02 1 183 43 43 PHE CA C 57.714 0.3 1 184 43 43 PHE CB C 40.915 0.3 1 185 43 43 PHE N N 125.2 0.3 1 186 44 44 VAL H H 8.8 0.02 1 187 44 44 VAL CA C 60.762 0.3 1 188 44 44 VAL CB C 31.731 0.3 1 189 44 44 VAL N N 122.334 0.3 1 190 45 45 THR H H 9.373 0.02 1 191 45 45 THR HG1 H 6.374 0.02 1 192 45 45 THR CA C 60.255 0.3 1 193 45 45 THR CB C 71.155 0.3 1 194 45 45 THR N N 118.184 0.3 1 195 46 46 LYS H H 8.62 0.02 1 196 46 46 LYS HE2 H 2.56 0.02 1 197 46 46 LYS CA C 58.469 0.3 1 198 46 46 LYS CB C 31.979 0.3 1 199 46 46 LYS N N 119.751 0.3 1 200 47 47 LEU H H 7.434 0.02 1 201 47 47 LEU HB2 H 1.902 0.02 1 202 47 47 LEU CA C 53.772 0.3 1 203 47 47 LEU CB C 40.022 0.3 1 204 47 47 LEU N N 117.811 0.3 1 205 48 48 LYS H H 8.192 0.02 1 206 48 48 LYS CA C 56.103 0.3 1 207 48 48 LYS CB C 27.28 0.3 1 208 48 48 LYS N N 113.582 0.3 1 209 49 49 ARG H H 7.326 0.02 1 210 49 49 ARG CA C 54.982 0.3 1 211 49 49 ARG CB C 30.192 0.3 1 212 49 49 ARG N N 118.957 0.3 1 213 50 50 GLU H H 8.379 0.02 1 214 50 50 GLU HA H 4.3 0.02 1 215 50 50 GLU CA C 54.794 0.3 1 216 50 50 GLU CB C 31.46 0.3 1 217 50 50 GLU N N 121.792 0.3 1 218 51 51 VAL H H 9.31 0.02 1 219 51 51 VAL HA H 4.349 0.02 1 220 51 51 VAL CA C 60.763 0.3 1 221 51 51 VAL CB C 35.273 0.3 1 222 51 51 VAL N N 122.598 0.3 1 223 52 52 CYS H H 8.943 0.02 1 224 52 52 CYS HA H 4.535 0.02 1 225 52 52 CYS CA C 58.09 0.3 1 226 52 52 CYS CB C 46.964 0.3 1 227 52 52 CYS N N 125.744 0.3 1 228 53 53 ALA H H 10.007 0.02 1 229 53 53 ALA CA C 50.366 0.3 1 230 53 53 ALA CB C 23.181 0.3 1 231 53 53 ALA N N 126.664 0.3 1 232 54 54 ASP H H 8.088 0.02 1 233 54 54 ASP HA H 4.287 0.02 1 234 54 54 ASP CA C 50.152 0.3 1 235 54 54 ASP CB C 41.637 0.3 1 236 54 54 ASP N N 121.505 0.3 1 237 56 56 LYS H H 7.981 0.02 1 238 56 56 LYS HA H 3.815 0.02 1 239 56 56 LYS CA C 56.117 0.3 1 240 56 56 LYS CB C 31.372 0.3 1 241 56 56 LYS N N 115.107 0.3 1 242 57 57 LYS H H 7.236 0.02 1 243 57 57 LYS HA H 4.088 0.02 1 244 57 57 LYS CA C 53.85 0.3 1 245 57 57 LYS CB C 31.846 0.3 1 246 57 57 LYS N N 118.831 0.3 1 247 58 58 GLU H H 8.911 0.02 1 248 58 58 GLU CA C 59.898 0.3 1 249 58 58 GLU CB C 28.194 0.3 1 250 58 58 GLU N N 124.883 0.3 1 251 59 59 TRP H H 8.172 0.02 1 252 59 59 TRP CA C 59.236 0.3 1 253 59 59 TRP CB C 26.161 0.3 1 254 59 59 TRP N N 116.451 0.3 1 255 60 60 VAL H H 5.513 0.02 1 256 60 60 VAL HB H 1.243 0.02 1 257 60 60 VAL CA C 65.651 0.3 1 258 60 60 VAL CB C 30.203 0.3 1 259 60 60 VAL N N 122.027 0.3 1 260 61 61 GLN H H 7.08 0.02 1 261 61 61 GLN HA H 3.964 0.02 1 262 61 61 GLN CA C 58.181 0.3 1 263 61 61 GLN CB C 27.057 0.3 1 264 61 61 GLN N N 116.54 0.3 1 265 62 62 THR H H 8.591 0.02 1 266 62 62 THR HA H 3.741 0.02 1 267 62 62 THR CA C 66.259 0.3 1 268 62 62 THR CB C 68.11 0.3 1 269 62 62 THR N N 118.256 0.3 1 270 63 63 TYR H H 8.668 0.02 1 271 63 63 TYR CA C 59.316 0.3 1 272 63 63 TYR CB C 36.454 0.3 1 273 63 63 TYR N N 123.997 0.3 1 274 64 64 ILE H H 8.082 0.02 1 275 64 64 ILE HA H 4.25 0.02 1 276 64 64 ILE CA C 65.997 0.3 1 277 64 64 ILE CB C 36.934 0.3 1 278 64 64 ILE N N 119.278 0.3 1 279 65 65 LYS H H 7.315 0.02 1 280 65 65 LYS CA C 59.055 0.3 1 281 65 65 LYS CB C 31.26 0.3 1 282 65 65 LYS N N 117.793 0.3 1 283 66 66 ASN H H 7.994 0.02 1 284 66 66 ASN HA H 3.716 0.02 1 285 66 66 ASN HB2 H 2.771 0.02 1 286 66 66 ASN CA C 55.449 0.3 1 287 66 66 ASN CB C 37.971 0.3 1 288 66 66 ASN N N 117.39 0.3 1 289 67 67 LEU H H 8.638 0.02 1 290 67 67 LEU CA C 57.701 0.3 1 291 67 67 LEU CB C 41.114 0.3 1 292 67 67 LEU N N 122.371 0.3 1 293 68 68 ASP H H 8.642 0.02 1 294 68 68 ASP HB3 H 2.523 0.02 1 295 68 68 ASP CA C 56.468 0.3 1 296 68 68 ASP CB C 39.623 0.3 1 297 68 68 ASP N N 120.29 0.3 1 298 69 69 ARG H H 7.686 0.02 1 299 69 69 ARG HA H 4.101 0.02 1 300 69 69 ARG HB2 H 1.84 0.02 1 301 69 69 ARG CA C 57.624 0.3 1 302 69 69 ARG CB C 29.582 0.3 1 303 69 69 ARG N N 119.206 0.3 1 304 70 70 ASN H H 7.955 0.02 1 305 70 70 ASN HA H 4.498 0.02 1 306 70 70 ASN HB2 H 2.784 0.02 1 307 70 70 ASN CA C 53.601 0.3 1 308 70 70 ASN CB C 38.033 0.3 1 309 70 70 ASN N N 117.53 0.3 1 310 71 71 GLN H H 7.982 0.02 1 311 71 71 GLN HA H 4.213 0.02 1 312 71 71 GLN CA C 55.924 0.3 1 313 71 71 GLN CB C 28.525 0.3 1 314 71 71 GLN N N 118.801 0.3 1 315 72 72 MET H H 8.115 0.02 1 316 72 72 MET HA H 4.387 0.02 1 317 72 72 MET HG2 H 2.511 0.02 1 318 72 72 MET CA C 55.347 0.3 1 319 72 72 MET CB C 31.881 0.3 1 320 72 72 MET N N 119.978 0.3 1 321 73 73 ARG H H 8.152 0.02 1 322 73 73 ARG HA H 4.287 0.02 1 323 73 73 ARG HB3 H 1.703 0.02 1 324 73 73 ARG CA C 55.343 0.3 1 325 73 73 ARG CB C 30.39 0.3 1 326 73 73 ARG N N 121.738 0.3 1 327 74 74 SER H H 8.384 0.02 1 328 74 74 SER HA H 4.411 0.02 1 329 74 74 SER CA C 57.763 0.3 1 330 74 74 SER CB C 63.659 0.3 1 331 74 74 SER N N 118.377 0.3 1 332 75 75 GLU H H 8.207 0.02 1 333 75 75 GLU HA H 4.548 0.02 1 334 75 75 GLU CA C 53.728 0.3 1 335 75 75 GLU CB C 29.022 0.3 1 336 75 75 GLU N N 123.817 0.3 1 stop_ save_