data_25208 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and Side Chain Chemical Shift Assignments for S100A4dC in complex with MPT ; _BMRB_accession_number 25208 _BMRB_flat_file_name bmr25208.str _Entry_type original _Submission_date 2014-09-09 _Accession_date 2014-09-09 _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 Bodor Andrea . . 2 Palfy Gyula . . 3 Kiss Bence . . 4 Nyitray Laszlo . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 174 "13C chemical shifts" 526 "15N chemical shifts" 178 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-11-29 update author 'update entry citation, etc.' 2016-09-02 update BMRB 'update entry citation, etc.' 2016-08-19 original author 'original release' stop_ _Original_release_date 2016-08-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Multilevel Changes in Protein Dynamics upon Complex Formation of the Calcium-Loaded S100A4 with a Nonmuscle Myosin IIA Tail Fragment ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27418229 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Palfy Gyula . . 2 Kiss Bence . . 3 Nyitray Laszlo . . 4 Bodor Andrea . . stop_ _Journal_abbreviation Chembiochem _Journal_volume 17 _Journal_issue 19 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1829 _Page_last 1838 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'S100A4dC-MPT complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'S100A4dC, 1' $S100A4dC 'S100A4dC, 2' $S100A4dC MPT $MPT 'Ca, 1' $entity_CA 'Ca, 2' $entity_CA 'Ca, 3' $entity_CA 'Ca, 4' $entity_CA stop_ _System_molecular_weight 26314.21 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details '2 monomers (chain A and chain B) of S100A4dC + MPT peptide + 4 Ca ions' save_ ######################## # Monomeric polymers # ######################## save_S100A4dC _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common S100A4dC _Molecular_mass 10403.9 _Mol_thiol_state 'all free' _Details 'S100A4dC is a homodimer, the given formula mass refers to one monomer.' ############################## # Polymer residue sequence # ############################## _Residue_count 91 _Mol_residue_sequence ; GSHMACPLEKALDVMVSTFH KYSGKEGDKFKLNKSELKEL LTRELPSFLGKRTDEAAFQK LMSNLDSNRDNEVDFQEYCV FLSCIAMMCNE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 SER 3 0 HIS 4 1 MET 5 2 ALA 6 3 CYS 7 4 PRO 8 5 LEU 9 6 GLU 10 7 LYS 11 8 ALA 12 9 LEU 13 10 ASP 14 11 VAL 15 12 MET 16 13 VAL 17 14 SER 18 15 THR 19 16 PHE 20 17 HIS 21 18 LYS 22 19 TYR 23 20 SER 24 21 GLY 25 22 LYS 26 23 GLU 27 24 GLY 28 25 ASP 29 26 LYS 30 27 PHE 31 28 LYS 32 29 LEU 33 30 ASN 34 31 LYS 35 32 SER 36 33 GLU 37 34 LEU 38 35 LYS 39 36 GLU 40 37 LEU 41 38 LEU 42 39 THR 43 40 ARG 44 41 GLU 45 42 LEU 46 43 PRO 47 44 SER 48 45 PHE 49 46 LEU 50 47 GLY 51 48 LYS 52 49 ARG 53 50 THR 54 51 ASP 55 52 GLU 56 53 ALA 57 54 ALA 58 55 PHE 59 56 GLN 60 57 LYS 61 58 LEU 62 59 MET 63 60 SER 64 61 ASN 65 62 LEU 66 63 ASP 67 64 SER 68 65 ASN 69 66 ARG 70 67 ASP 71 68 ASN 72 69 GLU 73 70 VAL 74 71 ASP 75 72 PHE 76 73 GLN 77 74 GLU 78 75 TYR 79 76 CYS 80 77 VAL 81 78 PHE 82 79 LEU 83 80 SER 84 81 CYS 85 82 ILE 86 83 ALA 87 84 MET 88 85 MET 89 86 CYS 90 87 ASN 91 88 GLU 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 UNP P26447 S100A4 . . . . . stop_ save_ save_MPT _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MPT _Molecular_mass 5346.1 _Mol_thiol_state 'not present' _Details 'This fragment is the region 1893-1937 of protein Myosin IIA heavy chain.' _Residue_count 45 _Mol_residue_sequence ; YRKLQRELEDATETADAMNR EVSSLKNKLRRGDLPFVVPR RMARK ; loop_ _Residue_seq_code _Residue_label 1 TYR 2 ARG 3 LYS 4 LEU 5 GLN 6 ARG 7 GLU 8 LEU 9 GLU 10 ASP 11 ALA 12 THR 13 GLU 14 THR 15 ALA 16 ASP 17 ALA 18 MET 19 ASN 20 ARG 21 GLU 22 VAL 23 SER 24 SER 25 LEU 26 LYS 27 ASN 28 LYS 29 LEU 30 ARG 31 ARG 32 GLY 33 ASP 34 LEU 35 PRO 36 PHE 37 VAL 38 VAL 39 PRO 40 ARG 41 ARG 42 MET 43 ALA 44 ARG 45 LYS 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 UNP P35579 Myosin-9 . . . . . stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_CA (CALCIUM ION)" _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $S100A4dC Human 9606 Eukaryota Metazoa Homo sapiens 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 $S100A4dC 'recombinant technology' . Escherichia coli . pEV $MPT 'recombinant technology' . Escherichia coli . pUBK stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $S100A4dC 1.37 mM '[U-100% 13C; U-100% 15N]' $MPT 6.44 mM 'natural abundance' $entity_CA 3.2 mM 'natural abundance' MES 16 mM 'natural abundance' NaCl 16 mM 'natural abundance' TCEP 2 mM 'natural abundance' DSS 3 uL 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.0.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.8.4.2 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details 'Ultra Stabilized 900 MHz / 54 mm AVANCE AV spectrometer equipped with a TCI cryoprobe (CP TCI 900S4 H-C/N-D-05 z-GRD)' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'UltraShield 700 MHz / 54 mm AVANCE AV spectrometer equipped with a TXO cryoprobe (CP TXO 700S4 C/N-H-D-05 Z-GRD)' 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_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_BEST-HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D BEST-HNCACB' _Sample_label $sample_1 save_ save_2D_CON_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CON' _Sample_label $sample_1 save_ save_2D_CBCACO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CBCACO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.080 . M pH 6 . pH pressure 1 . atm temperature 300 . 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 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_chain_A _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCO' '3D HN(CA)CO' '3D CBCA(CO)NH' '3D BEST-HNCACB' '2D CON' '2D CBCACO' 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 'S100A4dC, 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 0 3 HIS H H 8.673 0.02 1 2 0 3 HIS C C 174.462 0.3 1 3 0 3 HIS CA C 55.733 0.3 1 4 0 3 HIS CB C 29.314 0.3 1 5 0 3 HIS N N 121.073 0.3 1 6 1 4 MET H H 8.404 0.02 1 7 1 4 MET C C 175.356 0.3 1 8 1 4 MET CA C 55.286 0.3 1 9 1 4 MET CB C 32.73 0.3 1 10 1 4 MET N N 122.343 0.3 1 11 2 5 ALA H H 8.4 0.02 1 12 2 5 ALA C C 177.692 0.3 1 13 2 5 ALA CA C 52.528 0.3 1 14 2 5 ALA CB C 19.707 0.3 1 15 2 5 ALA N N 125.531 0.3 1 16 3 6 CYS H H 8.876 0.02 1 17 3 6 CYS C C 174.046 0.3 1 18 3 6 CYS CA C 58.248 0.3 1 19 3 6 CYS CB C 27.176 0.3 1 20 3 6 CYS N N 120.715 0.3 1 21 4 7 PRO C C 179.261 0.3 1 22 4 7 PRO CA C 66.387 0.3 1 23 4 7 PRO CB C 32.634 0.3 1 24 4 7 PRO N N 138.545 0.3 1 25 5 8 LEU H H 10.776 0.02 1 26 5 8 LEU C C 178.587 0.3 1 27 5 8 LEU CA C 57.186 0.3 1 28 5 8 LEU CB C 42.474 0.3 1 29 5 8 LEU N N 122.036 0.3 1 30 6 9 GLU H H 7.038 0.02 1 31 6 9 GLU C C 179.649 0.3 1 32 6 9 GLU CA C 60.158 0.3 1 33 6 9 GLU CB C 29.067 0.3 1 34 6 9 GLU N N 116.708 0.3 1 35 7 10 LYS H H 8.037 0.02 1 36 7 10 LYS C C 178.633 0.3 1 37 7 10 LYS CA C 58.755 0.3 1 38 7 10 LYS CB C 31.464 0.3 1 39 7 10 LYS N N 119.227 0.3 1 40 8 11 ALA H H 8.278 0.02 1 41 8 11 ALA C C 179.28 0.3 1 42 8 11 ALA CA C 55.373 0.3 1 43 8 11 ALA CB C 17.693 0.3 1 44 8 11 ALA N N 122.126 0.3 1 45 9 12 LEU H H 7.819 0.02 1 46 9 12 LEU C C 178.678 0.3 1 47 9 12 LEU CA C 58.293 0.3 1 48 9 12 LEU CB C 42.001 0.3 1 49 9 12 LEU N N 118.347 0.3 1 50 10 13 ASP H H 7.697 0.02 1 51 10 13 ASP C C 179.659 0.3 1 52 10 13 ASP CA C 57.844 0.3 1 53 10 13 ASP CB C 41.291 0.3 1 54 10 13 ASP N N 118.859 0.3 1 55 11 14 VAL H H 8.391 0.02 1 56 11 14 VAL C C 180.273 0.3 1 57 11 14 VAL CA C 66.229 0.3 1 58 11 14 VAL CB C 31.699 0.3 1 59 11 14 VAL N N 121.255 0.3 1 60 12 15 MET H H 8.63 0.02 1 61 12 15 MET C C 179.038 0.3 1 62 12 15 MET CA C 60.916 0.3 1 63 12 15 MET CB C 33.179 0.3 1 64 12 15 MET N N 124.834 0.3 1 65 13 16 VAL H H 8.32 0.02 1 66 13 16 VAL C C 178.163 0.3 1 67 13 16 VAL CA C 66.881 0.3 1 68 13 16 VAL CB C 32.682 0.3 1 69 13 16 VAL N N 119.492 0.3 1 70 14 17 SER H H 9.041 0.02 1 71 14 17 SER C C 178.859 0.3 1 72 14 17 SER CA C 61.91 0.3 1 73 14 17 SER CB C 62.693 0.3 1 74 14 17 SER N N 115 0.3 1 75 15 18 THR H H 8.714 0.02 1 76 15 18 THR C C 174.828 0.3 1 77 15 18 THR CA C 68.027 0.3 1 78 15 18 THR N N 118.868 0.3 1 79 16 19 PHE H H 6.984 0.02 1 80 16 19 PHE C C 176.967 0.3 1 81 16 19 PHE CA C 62.636 0.3 1 82 16 19 PHE CB C 39.495 0.3 1 83 16 19 PHE N N 119.287 0.3 1 84 17 20 HIS H H 7.175 0.02 1 85 17 20 HIS C C 176.349 0.3 1 86 17 20 HIS CA C 57.401 0.3 1 87 17 20 HIS CB C 29.234 0.3 1 88 17 20 HIS N N 114.821 0.3 1 89 18 21 LYS H H 7.895 0.02 1 90 18 21 LYS C C 176.688 0.3 1 91 18 21 LYS CA C 58.794 0.3 1 92 18 21 LYS CB C 32.39 0.3 1 93 18 21 LYS N N 121.328 0.3 1 94 19 22 TYR H H 6.866 0.02 1 95 19 22 TYR C C 176.005 0.3 1 96 19 22 TYR CA C 59.654 0.3 1 97 19 22 TYR CB C 41.041 0.3 1 98 19 22 TYR N N 113.249 0.3 1 99 20 23 SER H H 8.314 0.02 1 100 20 23 SER C C 176.544 0.3 1 101 20 23 SER CA C 61.823 0.3 1 102 20 23 SER CB C 61.2 0.3 1 103 20 23 SER N N 113.426 0.3 1 104 21 24 GLY H H 7.703 0.02 1 105 21 24 GLY C C 173.662 0.3 1 106 21 24 GLY CA C 45.295 0.3 1 107 21 24 GLY N N 110.546 0.3 1 108 22 25 LYS H H 7.155 0.02 1 109 22 25 LYS C C 177.477 0.3 1 110 22 25 LYS CA C 60.097 0.3 1 111 22 25 LYS CB C 32.722 0.3 1 112 22 25 LYS N N 122.161 0.3 1 113 23 26 GLU H H 9.599 0.02 1 114 23 26 GLU C C 176.855 0.3 1 115 23 26 GLU CA C 54.403 0.3 1 116 23 26 GLU CB C 34.02 0.3 1 117 23 26 GLU N N 116.419 0.3 1 118 24 27 GLY H H 8.98 0.02 1 119 24 27 GLY C C 173.623 0.3 1 120 24 27 GLY CA C 46.272 0.3 1 121 24 27 GLY N N 113.324 0.3 1 122 25 28 ASP H H 8.6 0.02 1 123 25 28 ASP C C 179.272 0.3 1 124 25 28 ASP CA C 55.069 0.3 1 125 25 28 ASP CB C 41.598 0.3 1 126 25 28 ASP N N 126.211 0.3 1 127 26 29 LYS H H 9.398 0.02 1 128 26 29 LYS C C 176.709 0.3 1 129 26 29 LYS CA C 57.905 0.3 1 130 26 29 LYS CB C 31.134 0.3 1 131 26 29 LYS N N 131.976 0.3 1 132 27 30 PHE H H 9.535 0.02 1 133 27 30 PHE C C 173.517 0.3 1 134 27 30 PHE CA C 56.617 0.3 1 135 27 30 PHE CB C 39.004 0.3 1 136 27 30 PHE N N 119.787 0.3 1 137 28 31 LYS H H 7.146 0.02 1 138 28 31 LYS C C 174.447 0.3 1 139 28 31 LYS CA C 55.185 0.3 1 140 28 31 LYS CB C 38.961 0.3 1 141 28 31 LYS N N 115.172 0.3 1 142 29 32 LEU H H 9.669 0.02 1 143 29 32 LEU C C 175.758 0.3 1 144 29 32 LEU CA C 52.536 0.3 1 145 29 32 LEU CB C 43.428 0.3 1 146 29 32 LEU N N 125.775 0.3 1 147 30 33 ASN H H 9.605 0.02 1 148 30 33 ASN C C 175.148 0.3 1 149 30 33 ASN CA C 50.64 0.3 1 150 30 33 ASN CB C 37.226 0.3 1 151 30 33 ASN N N 123.41 0.3 1 152 31 34 LYS H H 8.339 0.02 1 153 31 34 LYS C C 177.898 0.3 1 154 31 34 LYS CA C 61.157 0.3 1 155 31 34 LYS CB C 31.932 0.3 1 156 31 34 LYS N N 116.425 0.3 1 157 32 35 SER H H 7.694 0.02 1 158 32 35 SER C C 177.573 0.3 1 159 32 35 SER CA C 61.305 0.3 1 160 32 35 SER CB C 62.514 0.3 1 161 32 35 SER N N 114.852 0.3 1 162 33 36 GLU H H 8.691 0.02 1 163 33 36 GLU C C 178.571 0.3 1 164 33 36 GLU CA C 58.927 0.3 1 165 33 36 GLU CB C 30.895 0.3 1 166 33 36 GLU N N 123.356 0.3 1 167 34 37 LEU H H 8.883 0.02 1 168 34 37 LEU C C 177.732 0.3 1 169 34 37 LEU CA C 57.887 0.3 1 170 34 37 LEU CB C 41.647 0.3 1 171 34 37 LEU N N 118.658 0.3 1 172 35 38 LYS H H 7.999 0.02 1 173 35 38 LYS C C 179.197 0.3 1 174 35 38 LYS CA C 60.076 0.3 1 175 35 38 LYS CB C 31.761 0.3 1 176 35 38 LYS N N 118.4 0.3 1 177 36 39 GLU H H 7.834 0.02 1 178 36 39 GLU C C 176.321 0.3 1 179 36 39 GLU CA C 59.885 0.3 1 180 36 39 GLU CB C 29.199 0.3 1 181 36 39 GLU N N 121.542 0.3 1 182 37 40 LEU H H 7.91 0.02 1 183 37 40 LEU C C 179.344 0.3 1 184 37 40 LEU CA C 59.363 0.3 1 185 37 40 LEU CB C 41.855 0.3 1 186 37 40 LEU N N 120.883 0.3 1 187 38 41 LEU H H 8.459 0.02 1 188 38 41 LEU C C 178.085 0.3 1 189 38 41 LEU CA C 59.04 0.3 1 190 38 41 LEU CB C 42.286 0.3 1 191 38 41 LEU N N 117.969 0.3 1 192 39 42 THR H H 7.931 0.02 1 193 39 42 THR C C 176.435 0.3 1 194 39 42 THR CA C 65.675 0.3 1 195 39 42 THR CB C 69.732 0.3 1 196 39 42 THR N N 108.002 0.3 1 197 40 43 ARG H H 8.215 0.02 1 198 40 43 ARG C C 178.693 0.3 1 199 40 43 ARG CA C 57.513 0.3 1 200 40 43 ARG CB C 30.911 0.3 1 201 40 43 ARG N N 116.166 0.3 1 202 41 44 GLU H H 8.479 0.02 1 203 41 44 GLU C C 177.324 0.3 1 204 41 44 GLU CA C 54.898 0.3 1 205 41 44 GLU CB C 29.383 0.3 1 206 41 44 GLU N N 113.118 0.3 1 207 42 45 LEU H H 7.507 0.02 1 208 42 45 LEU C C 175.226 0.3 1 209 42 45 LEU CA C 52.941 0.3 1 210 42 45 LEU CB C 43.187 0.3 1 211 42 45 LEU N N 118.583 0.3 1 212 43 46 PRO C C 180.491 0.3 1 213 43 46 PRO CA C 66.039 0.3 1 214 43 46 PRO CB C 30.901 0.3 1 215 43 46 PRO N N 134.699 0.3 1 216 44 47 SER H H 9.838 0.02 1 217 44 47 SER C C 175.12 0.3 1 218 44 47 SER CA C 60.892 0.3 1 219 44 47 SER CB C 61.738 0.3 1 220 44 47 SER N N 116.765 0.3 1 221 45 48 PHE H H 7.984 0.02 1 222 45 48 PHE C C 174.932 0.3 1 223 45 48 PHE CA C 58.787 0.3 1 224 45 48 PHE CB C 39.271 0.3 1 225 45 48 PHE N N 117.676 0.3 1 226 46 49 LEU H H 7.226 0.02 1 227 46 49 LEU C C 177.391 0.3 1 228 46 49 LEU CA C 55.899 0.3 1 229 46 49 LEU CB C 42.631 0.3 1 230 46 49 LEU N N 119.621 0.3 1 231 47 50 GLY H H 8.222 0.02 1 232 47 50 GLY C C 174.434 0.3 1 233 47 50 GLY CA C 45.045 0.3 1 234 47 50 GLY N N 107.652 0.3 1 235 48 51 LYS H H 8.98 0.02 1 236 48 51 LYS C C 177.554 0.3 1 237 48 51 LYS CA C 56.909 0.3 1 238 48 51 LYS CB C 32.762 0.3 1 239 48 51 LYS N N 120.95 0.3 1 240 49 52 ARG H H 8.293 0.02 1 241 49 52 ARG C C 175.845 0.3 1 242 49 52 ARG CA C 55.43 0.3 1 243 49 52 ARG CB C 29.829 0.3 1 244 49 52 ARG N N 119.933 0.3 1 245 50 53 THR H H 8.155 0.02 1 246 50 53 THR C C 173.699 0.3 1 247 50 53 THR CA C 61.603 0.3 1 248 50 53 THR CB C 69.009 0.3 1 249 50 53 THR N N 114.903 0.3 1 250 51 54 ASP H H 8.013 0.02 1 251 51 54 ASP C C 175.92 0.3 1 252 51 54 ASP CA C 52.781 0.3 1 253 51 54 ASP CB C 41.834 0.3 1 254 51 54 ASP N N 123.265 0.3 1 255 52 55 GLU H H 8.666 0.02 1 256 52 55 GLU C C 178.873 0.3 1 257 52 55 GLU CA C 59.52 0.3 1 258 52 55 GLU CB C 29.229 0.3 1 259 52 55 GLU N N 121.093 0.3 1 260 53 56 ALA H H 8.271 0.02 1 261 53 56 ALA C C 180.395 0.3 1 262 53 56 ALA CA C 54.984 0.3 1 263 53 56 ALA CB C 17.711 0.3 1 264 53 56 ALA N N 121.941 0.3 1 265 54 57 ALA H H 7.977 0.02 1 266 54 57 ALA C C 180.662 0.3 1 267 54 57 ALA CA C 54.914 0.3 1 268 54 57 ALA CB C 18.268 0.3 1 269 54 57 ALA N N 122.206 0.3 1 270 55 58 PHE H H 8.008 0.02 1 271 55 58 PHE C C 177.579 0.3 1 272 55 58 PHE CA C 62.839 0.3 1 273 55 58 PHE CB C 39.087 0.3 1 274 55 58 PHE N N 117.42 0.3 1 275 56 59 GLN H H 8.4 0.02 1 276 56 59 GLN C C 178.347 0.3 1 277 56 59 GLN CA C 58.871 0.3 1 278 56 59 GLN CB C 27.698 0.3 1 279 56 59 GLN N N 120.561 0.3 1 280 57 60 LYS H H 7.924 0.02 1 281 57 60 LYS C C 179.14 0.3 1 282 57 60 LYS CA C 59.165 0.3 1 283 57 60 LYS CB C 31.939 0.3 1 284 57 60 LYS N N 120.447 0.3 1 285 58 61 LEU H H 7.859 0.02 1 286 58 61 LEU C C 178.059 0.3 1 287 58 61 LEU CA C 58.42 0.3 1 288 58 61 LEU CB C 41.316 0.3 1 289 58 61 LEU N N 119.825 0.3 1 290 59 62 MET H H 8.233 0.02 1 291 59 62 MET C C 177.067 0.3 1 292 59 62 MET CA C 58.569 0.3 1 293 59 62 MET CB C 30.528 0.3 1 294 59 62 MET N N 118.447 0.3 1 295 60 63 SER H H 8.051 0.02 1 296 60 63 SER C C 176.413 0.3 1 297 60 63 SER CA C 61.47 0.3 1 298 60 63 SER CB C 62.812 0.3 1 299 60 63 SER N N 111.581 0.3 1 300 61 64 ASN H H 7.679 0.02 1 301 61 64 ASN C C 175.15 0.3 1 302 61 64 ASN CA C 55.563 0.3 1 303 61 64 ASN CB C 39.255 0.3 1 304 61 64 ASN N N 117.5 0.3 1 305 62 65 LEU H H 7.954 0.02 1 306 62 65 LEU C C 178.185 0.3 1 307 62 65 LEU CA C 56.236 0.3 1 308 62 65 LEU CB C 42.979 0.3 1 309 62 65 LEU N N 117.334 0.3 1 310 63 66 ASP H H 7.743 0.02 1 311 63 66 ASP C C 176.819 0.3 1 312 63 66 ASP CA C 52.661 0.3 1 313 63 66 ASP CB C 39.655 0.3 1 314 63 66 ASP N N 116.47 0.3 1 315 64 67 SER H H 8.218 0.02 1 316 64 67 SER C C 176.16 0.3 1 317 64 67 SER CA C 60.322 0.3 1 318 64 67 SER CB C 63.073 0.3 1 319 64 67 SER N N 122.574 0.3 1 320 65 68 ASN H H 8.137 0.02 1 321 65 68 ASN C C 174.831 0.3 1 322 65 68 ASN CA C 51.927 0.3 1 323 65 68 ASN CB C 36.979 0.3 1 324 65 68 ASN N N 116.664 0.3 1 325 66 69 ARG H H 7.644 0.02 1 326 66 69 ARG C C 175.482 0.3 1 327 66 69 ARG CA C 57.317 0.3 1 328 66 69 ARG CB C 26.737 0.3 1 329 66 69 ARG N N 115.208 0.3 1 330 67 70 ASP H H 8.708 0.02 1 331 67 70 ASP C C 177.216 0.3 1 332 67 70 ASP CA C 52.881 0.3 1 333 67 70 ASP CB C 40.557 0.3 1 334 67 70 ASP N N 119.806 0.3 1 335 68 71 ASN H H 10.365 0.02 1 336 68 71 ASN C C 173.076 0.3 1 337 68 71 ASN CA C 55.154 0.3 1 338 68 71 ASN CB C 37.839 0.3 1 339 68 71 ASN N N 116.793 0.3 1 340 69 72 GLU H H 7.761 0.02 1 341 69 72 GLU C C 175.542 0.3 1 342 69 72 GLU CA C 54.849 0.3 1 343 69 72 GLU CB C 35.431 0.3 1 344 69 72 GLU N N 116.244 0.3 1 345 70 73 VAL H H 9.999 0.02 1 346 70 73 VAL C C 175.928 0.3 1 347 70 73 VAL CA C 61.259 0.3 1 348 70 73 VAL CB C 33.265 0.3 1 349 70 73 VAL N N 125.896 0.3 1 350 71 74 ASP H H 9.098 0.02 1 351 71 74 ASP C C 174.926 0.3 1 352 71 74 ASP CA C 52.401 0.3 1 353 71 74 ASP CB C 41.298 0.3 1 354 71 74 ASP N N 128.747 0.3 1 355 72 75 PHE H H 8.91 0.02 1 356 72 75 PHE C C 177.469 0.3 1 357 72 75 PHE CA C 63.304 0.3 1 358 72 75 PHE CB C 38.97 0.3 1 359 72 75 PHE N N 117.966 0.3 1 360 73 76 GLN H H 8.259 0.02 1 361 73 76 GLN C C 177.982 0.3 1 362 73 76 GLN CA C 60.663 0.3 1 363 73 76 GLN CB C 28.107 0.3 1 364 73 76 GLN N N 120.999 0.3 1 365 74 77 GLU H H 8.751 0.02 1 366 74 77 GLU C C 180.719 0.3 1 367 74 77 GLU CA C 58.409 0.3 1 368 74 77 GLU CB C 30.625 0.3 1 369 74 77 GLU N N 118.761 0.3 1 370 75 78 TYR H H 8.926 0.02 1 371 75 78 TYR C C 175.882 0.3 1 372 75 78 TYR CA C 60.157 0.3 1 373 75 78 TYR CB C 38.192 0.3 1 374 75 78 TYR N N 124.095 0.3 1 375 76 79 CYS H H 8.414 0.02 1 376 76 79 CYS C C 178.465 0.3 1 377 76 79 CYS CA C 65.171 0.3 1 378 76 79 CYS CB C 25.33 0.3 1 379 76 79 CYS N N 122.912 0.3 1 380 77 80 VAL H H 8.35 0.02 1 381 77 80 VAL C C 177.654 0.3 1 382 77 80 VAL CA C 67.394 0.3 1 383 77 80 VAL CB C 31.227 0.3 1 384 77 80 VAL N N 121.71 0.3 1 385 78 81 PHE H H 8.165 0.02 1 386 78 81 PHE C C 176.364 0.3 1 387 78 81 PHE CA C 59.142 0.3 1 388 78 81 PHE CB C 37.75 0.3 1 389 78 81 PHE N N 122.016 0.3 1 390 79 82 LEU H H 8.067 0.02 1 391 79 82 LEU C C 178.954 0.3 1 392 79 82 LEU CA C 57.559 0.3 1 393 79 82 LEU CB C 40.012 0.3 1 394 79 82 LEU N N 116.821 0.3 1 395 80 83 SER H H 8.108 0.02 1 396 80 83 SER C C 175.393 0.3 1 397 80 83 SER CA C 63.484 0.3 1 398 80 83 SER CB C 62.673 0.3 1 399 80 83 SER N N 115.96 0.3 1 400 81 84 CYS H H 8.487 0.02 1 401 81 84 CYS C C 178.274 0.3 1 402 81 84 CYS CA C 64.406 0.3 1 403 81 84 CYS CB C 26.445 0.3 1 404 81 84 CYS N N 120.554 0.3 1 405 82 85 ILE H H 7.696 0.02 1 406 82 85 ILE C C 177.938 0.3 1 407 82 85 ILE CA C 65.417 0.3 1 408 82 85 ILE CB C 36.489 0.3 1 409 82 85 ILE N N 120.508 0.3 1 410 83 86 ALA H H 8.73 0.02 1 411 83 86 ALA C C 179.537 0.3 1 412 83 86 ALA CA C 56.12 0.3 1 413 83 86 ALA CB C 17.307 0.3 1 414 83 86 ALA N N 124.627 0.3 1 415 84 87 MET H H 8.603 0.02 1 416 84 87 MET C C 178.855 0.3 1 417 84 87 MET CA C 59.657 0.3 1 418 84 87 MET CB C 33.128 0.3 1 419 84 87 MET N N 114.604 0.3 1 420 85 88 MET H H 7.649 0.02 1 421 85 88 MET C C 177.9 0.3 1 422 85 88 MET CA C 58.414 0.3 1 423 85 88 MET CB C 32.811 0.3 1 424 85 88 MET N N 119.869 0.3 1 425 86 89 CYS H H 7.999 0.02 1 426 86 89 CYS C C 174.436 0.3 1 427 86 89 CYS CA C 61.508 0.3 1 428 86 89 CYS CB C 27.391 0.3 1 429 86 89 CYS N N 116.819 0.3 1 430 87 90 ASN H H 7.592 0.02 1 431 87 90 ASN C C 173.528 0.3 1 432 87 90 ASN CA C 53.587 0.3 1 433 87 90 ASN CB C 39.586 0.3 1 434 87 90 ASN N N 118.365 0.3 1 435 88 91 GLU H H 7.254 0.02 1 436 88 91 GLU C C 180.743 0.3 1 437 88 91 GLU CA C 58.273 0.3 1 438 88 91 GLU CB C 30.801 0.3 1 439 88 91 GLU N N 124.721 0.3 1 stop_ save_ save_chain_B _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCO' '3D HN(CA)CO' '3D CBCA(CO)NH' '3D BEST-HNCACB' '2D CON' '2D CBCACO' 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 'S100A4dC, 2' _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 0 3 HIS H H 8.671 0.02 1 2 0 3 HIS C C 174.452 0.3 1 3 0 3 HIS CA C 55.732 0.3 1 4 0 3 HIS CB C 29.314 0.3 1 5 0 3 HIS N N 121.076 0.3 1 6 1 4 MET H H 8.401 0.02 1 7 1 4 MET C C 175.356 0.3 1 8 1 4 MET CA C 55.281 0.3 1 9 1 4 MET CB C 32.718 0.3 1 10 1 4 MET N N 122.343 0.3 1 11 2 5 ALA H H 8.395 0.02 1 12 2 5 ALA C C 177.684 0.3 1 13 2 5 ALA CA C 52.528 0.3 1 14 2 5 ALA CB C 19.727 0.3 1 15 2 5 ALA N N 125.515 0.3 1 16 3 6 CYS H H 8.904 0.02 1 17 3 6 CYS C C 174.02 0.3 1 18 3 6 CYS CA C 58.28 0.3 1 19 3 6 CYS CB C 27.16 0.3 1 20 3 6 CYS N N 120.803 0.3 1 21 4 7 PRO C C 179.265 0.3 1 22 4 7 PRO CA C 66.419 0.3 1 23 4 7 PRO CB C 32.614 0.3 1 24 4 7 PRO N N 138.367 0.3 1 25 5 8 LEU H H 10.77 0.02 1 26 5 8 LEU C C 178.587 0.3 1 27 5 8 LEU CA C 57.187 0.3 1 28 5 8 LEU CB C 42.551 0.3 1 29 5 8 LEU N N 122.033 0.3 1 30 6 9 GLU H H 6.999 0.02 1 31 6 9 GLU C C 179.563 0.3 1 32 6 9 GLU CA C 60.152 0.3 1 33 6 9 GLU CB C 28.878 0.3 1 34 6 9 GLU N N 116.937 0.3 1 35 7 10 LYS H H 8.018 0.02 1 36 7 10 LYS C C 178.624 0.3 1 37 7 10 LYS CA C 58.785 0.3 1 38 7 10 LYS CB C 31.556 0.3 1 39 7 10 LYS N N 119.569 0.3 1 40 8 11 ALA H H 8.187 0.02 1 41 8 11 ALA C C 179.238 0.3 1 42 8 11 ALA CA C 55.363 0.3 1 43 8 11 ALA CB C 17.757 0.3 1 44 8 11 ALA N N 122.089 0.3 1 45 9 12 LEU H H 7.71 0.02 1 46 9 12 LEU C C 178.652 0.3 1 47 9 12 LEU CA C 58.102 0.3 1 48 9 12 LEU CB C 41.518 0.3 1 49 9 12 LEU N N 118.336 0.3 1 50 10 13 ASP H H 7.724 0.02 1 51 10 13 ASP C C 179.715 0.3 1 52 10 13 ASP CA C 57.769 0.3 1 53 10 13 ASP CB C 41.104 0.3 1 54 10 13 ASP N N 119.095 0.3 1 55 11 14 VAL H H 8.45 0.02 1 56 11 14 VAL C C 180.274 0.3 1 57 11 14 VAL CA C 66.228 0.3 1 58 11 14 VAL CB C 31.727 0.3 1 59 11 14 VAL N N 121.294 0.3 1 60 12 15 MET H H 8.754 0.02 1 61 12 15 MET C C 179.489 0.3 1 62 12 15 MET CA C 60.899 0.3 1 63 12 15 MET CB C 32.963 0.3 1 64 12 15 MET N N 124.34 0.3 1 65 13 16 VAL H H 8.456 0.02 1 66 13 16 VAL C C 177.995 0.3 1 67 13 16 VAL CA C 66.896 0.3 1 68 13 16 VAL CB C 32.62 0.3 1 69 13 16 VAL N N 119.854 0.3 1 70 14 17 SER H H 8.888 0.02 1 71 14 17 SER C C 178.866 0.3 1 72 14 17 SER CA C 61.899 0.3 1 73 14 17 SER CB C 62.66 0.3 1 74 14 17 SER N N 114.125 0.3 1 75 15 18 THR H H 8.633 0.02 1 76 15 18 THR C C 175.001 0.3 1 77 15 18 THR CA C 67.953 0.3 1 78 15 18 THR N N 118.391 0.3 1 79 16 19 PHE H H 7.076 0.02 1 80 16 19 PHE C C 176.955 0.3 1 81 16 19 PHE CA C 62.653 0.3 1 82 16 19 PHE CB C 39.544 0.3 1 83 16 19 PHE N N 119.736 0.3 1 84 17 20 HIS H H 7.104 0.02 1 85 17 20 HIS C C 176.451 0.3 1 86 17 20 HIS CA C 57.527 0.3 1 87 17 20 HIS CB C 29.619 0.3 1 88 17 20 HIS N N 114.512 0.3 1 89 18 21 LYS H H 7.71 0.02 1 90 18 21 LYS C C 176.706 0.3 1 91 18 21 LYS CA C 58.689 0.3 1 92 18 21 LYS CB C 32.511 0.3 1 93 18 21 LYS N N 120.556 0.3 1 94 19 22 TYR H H 6.798 0.02 1 95 19 22 TYR C C 176.095 0.3 1 96 19 22 TYR CA C 59.657 0.3 1 97 19 22 TYR CB C 40.688 0.3 1 98 19 22 TYR N N 113.071 0.3 1 99 20 23 SER H H 8.461 0.02 1 100 20 23 SER C C 176.713 0.3 1 101 20 23 SER CA C 61.91 0.3 1 102 20 23 SER CB C 61.098 0.3 1 103 20 23 SER N N 114.003 0.3 1 104 21 24 GLY H H 7.628 0.02 1 105 21 24 GLY C C 173.609 0.3 1 106 21 24 GLY CA C 45.393 0.3 1 107 21 24 GLY N N 109.952 0.3 1 108 22 25 LYS H H 7.166 0.02 1 109 22 25 LYS C C 177.482 0.3 1 110 22 25 LYS CA C 60.149 0.3 1 111 22 25 LYS CB C 32.788 0.3 1 112 22 25 LYS N N 121.967 0.3 1 113 23 26 GLU H H 9.596 0.02 1 114 23 26 GLU C C 176.855 0.3 1 115 23 26 GLU CA C 54.403 0.3 1 116 23 26 GLU CB C 34.134 0.3 1 117 23 26 GLU N N 116.418 0.3 1 118 24 27 GLY H H 8.974 0.02 1 119 24 27 GLY C C 173.64 0.3 1 120 24 27 GLY CA C 46.277 0.3 1 121 24 27 GLY N N 113.324 0.3 1 122 25 28 ASP H H 8.597 0.02 1 123 25 28 ASP C C 179.272 0.3 1 124 25 28 ASP CA C 55.113 0.3 1 125 25 28 ASP CB C 41.6 0.3 1 126 25 28 ASP N N 126.211 0.3 1 127 26 29 LYS H H 9.385 0.02 1 128 26 29 LYS C C 176.688 0.3 1 129 26 29 LYS CA C 57.905 0.3 1 130 26 29 LYS CB C 31.096 0.3 1 131 26 29 LYS N N 131.877 0.3 1 132 27 30 PHE H H 9.54 0.02 1 133 27 30 PHE C C 173.517 0.3 1 134 27 30 PHE CA C 56.54 0.3 1 135 27 30 PHE CB C 39.08 0.3 1 136 27 30 PHE N N 119.709 0.3 1 137 28 31 LYS H H 7.135 0.02 1 138 28 31 LYS C C 174.457 0.3 1 139 28 31 LYS CA C 55.164 0.3 1 140 28 31 LYS CB C 39.08 0.3 1 141 28 31 LYS N N 115.254 0.3 1 142 29 32 LEU H H 9.656 0.02 1 143 29 32 LEU C C 175.842 0.3 1 144 29 32 LEU CA C 52.535 0.3 1 145 29 32 LEU CB C 43.436 0.3 1 146 29 32 LEU N N 125.577 0.3 1 147 30 33 ASN H H 9.564 0.02 1 148 30 33 ASN C C 175.154 0.3 1 149 30 33 ASN CA C 50.66 0.3 1 150 30 33 ASN CB C 37.29 0.3 1 151 30 33 ASN N N 123.38 0.3 1 152 31 34 LYS H H 8.309 0.02 1 153 31 34 LYS C C 177.907 0.3 1 154 31 34 LYS CA C 61.157 0.3 1 155 31 34 LYS CB C 31.735 0.3 1 156 31 34 LYS N N 116.456 0.3 1 157 32 35 SER H H 7.663 0.02 1 158 32 35 SER C C 177.578 0.3 1 159 32 35 SER CA C 61.305 0.3 1 160 32 35 SER CB C 62.591 0.3 1 161 32 35 SER N N 114.508 0.3 1 162 33 36 GLU H H 8.705 0.02 1 163 33 36 GLU C C 178.593 0.3 1 164 33 36 GLU CA C 58.941 0.3 1 165 33 36 GLU CB C 30.876 0.3 1 166 33 36 GLU N N 123.424 0.3 1 167 34 37 LEU H H 8.916 0.02 1 168 34 37 LEU C C 177.817 0.3 1 169 34 37 LEU CA C 57.908 0.3 1 170 34 37 LEU CB C 41.638 0.3 1 171 34 37 LEU N N 118.903 0.3 1 172 35 38 LYS H H 8.071 0.02 1 173 35 38 LYS C C 179.112 0.3 1 174 35 38 LYS CA C 60.151 0.3 1 175 35 38 LYS CB C 31.644 0.3 1 176 35 38 LYS N N 118.363 0.3 1 177 36 39 GLU H H 7.813 0.02 1 178 36 39 GLU C C 176.592 0.3 1 179 36 39 GLU CA C 59.903 0.3 1 180 36 39 GLU CB C 29.217 0.3 1 181 36 39 GLU N N 121.679 0.3 1 182 37 40 LEU H H 7.921 0.02 1 183 37 40 LEU C C 179.32 0.3 1 184 37 40 LEU CA C 59.42 0.3 1 185 37 40 LEU CB C 41.874 0.3 1 186 37 40 LEU N N 121.315 0.3 1 187 38 41 LEU H H 8.57 0.02 1 188 38 41 LEU C C 177.785 0.3 1 189 38 41 LEU CA C 59.158 0.3 1 190 38 41 LEU CB C 42.601 0.3 1 191 38 41 LEU N N 119.242 0.3 1 192 39 42 THR H H 7.9 0.02 1 193 39 42 THR C C 176.189 0.3 1 194 39 42 THR CA C 66.04 0.3 1 195 39 42 THR CB C 69.701 0.3 1 196 39 42 THR N N 108.83 0.3 1 197 40 43 ARG H H 8.175 0.02 1 198 40 43 ARG C C 178.594 0.3 1 199 40 43 ARG CA C 57.54 0.3 1 200 40 43 ARG CB C 31.41 0.3 1 201 40 43 ARG N N 115.902 0.3 1 202 41 44 GLU H H 8.577 0.02 1 203 41 44 GLU C C 177.387 0.3 1 204 41 44 GLU CA C 54.84 0.3 1 205 41 44 GLU CB C 29.655 0.3 1 206 41 44 GLU N N 112.946 0.3 1 207 42 45 LEU H H 7.569 0.02 1 208 42 45 LEU C C 175.134 0.3 1 209 42 45 LEU CA C 52.901 0.3 1 210 42 45 LEU CB C 43.953 0.3 1 211 42 45 LEU N N 119.142 0.3 1 212 43 46 PRO C C 180.482 0.3 1 213 43 46 PRO CA C 65.9 0.3 1 214 43 46 PRO CB C 30.88 0.3 1 215 43 46 PRO N N 134.427 0.3 1 216 44 47 SER H H 9.766 0.02 1 217 44 47 SER C C 174.731 0.3 1 218 44 47 SER CA C 60.922 0.3 1 219 44 47 SER CB C 61.665 0.3 1 220 44 47 SER N N 116.845 0.3 1 221 45 48 PHE H H 8.062 0.02 1 222 45 48 PHE C C 175.145 0.3 1 223 45 48 PHE CA C 57.596 0.3 1 224 45 48 PHE CB C 39.076 0.3 1 225 45 48 PHE N N 118.316 0.3 1 226 46 49 LEU H H 7.275 0.02 1 227 46 49 LEU C C 177.729 0.3 1 228 46 49 LEU CA C 54.643 0.3 1 229 46 49 LEU CB C 42.672 0.3 1 230 46 49 LEU N N 119.526 0.3 1 231 47 50 GLY H H 8.246 0.02 1 232 47 50 GLY C C 173.862 0.3 1 233 47 50 GLY CA C 44.649 0.3 1 234 47 50 GLY N N 109.799 0.3 1 235 48 51 LYS H H 8.307 0.02 1 236 48 51 LYS C C 177.277 0.3 1 237 48 51 LYS CA C 57.036 0.3 1 238 48 51 LYS CB C 32.827 0.3 1 239 48 51 LYS N N 119.253 0.3 1 240 49 52 ARG H H 8.212 0.02 1 241 49 52 ARG C C 175.319 0.3 1 242 49 52 ARG CA C 55.356 0.3 1 243 49 52 ARG CB C 29.428 0.3 1 244 49 52 ARG N N 119.776 0.3 1 245 50 53 THR H H 8.001 0.02 1 246 50 53 THR C C 173.664 0.3 1 247 50 53 THR CA C 61.356 0.3 1 248 50 53 THR CB C 69.027 0.3 1 249 50 53 THR N N 114.234 0.3 1 250 51 54 ASP H H 7.985 0.02 1 251 51 54 ASP C C 175.795 0.3 1 252 51 54 ASP CA C 52.783 0.3 1 253 51 54 ASP CB C 41.843 0.3 1 254 51 54 ASP N N 122.456 0.3 1 255 52 55 GLU H H 8.65 0.02 1 256 52 55 GLU C C 179.129 0.3 1 257 52 55 GLU CA C 59.547 0.3 1 258 52 55 GLU CB C 29.234 0.3 1 259 52 55 GLU N N 120.929 0.3 1 260 53 56 ALA H H 8.354 0.02 1 261 53 56 ALA C C 180.42 0.3 1 262 53 56 ALA CA C 55.053 0.3 1 263 53 56 ALA CB C 17.687 0.3 1 264 53 56 ALA N N 121.997 0.3 1 265 54 57 ALA H H 7.889 0.02 1 266 54 57 ALA C C 180.057 0.3 1 267 54 57 ALA CA C 54.914 0.3 1 268 54 57 ALA CB C 18.287 0.3 1 269 54 57 ALA N N 122.649 0.3 1 270 55 58 PHE H H 7.883 0.02 1 271 55 58 PHE C C 177.385 0.3 1 272 55 58 PHE CA C 61.81 0.3 1 273 55 58 PHE CB C 38.762 0.3 1 274 55 58 PHE N N 117.352 0.3 1 275 56 59 GLN H H 8.252 0.02 1 276 56 59 GLN C C 178.249 0.3 1 277 56 59 GLN CA C 58.701 0.3 1 278 56 59 GLN CB C 27.793 0.3 1 279 56 59 GLN N N 119.088 0.3 1 280 57 60 LYS H H 7.847 0.02 1 281 57 60 LYS C C 177.949 0.3 1 282 57 60 LYS CA C 58.718 0.3 1 283 57 60 LYS CB C 31.658 0.3 1 284 57 60 LYS N N 121.309 0.3 1 285 58 61 LEU H H 7.9 0.02 1 286 58 61 LEU C C 177.704 0.3 1 287 58 61 LEU CA C 58.491 0.3 1 288 58 61 LEU CB C 41.425 0.3 1 289 58 61 LEU N N 119.548 0.3 1 290 59 62 MET H H 7.965 0.02 1 291 59 62 MET C C 177.469 0.3 1 292 59 62 MET CA C 58.171 0.3 1 293 59 62 MET CB C 30.494 0.3 1 294 59 62 MET N N 116.28 0.3 1 295 60 63 SER H H 8.107 0.02 1 296 60 63 SER C C 177.216 0.3 1 297 60 63 SER CA C 61.543 0.3 1 298 60 63 SER CB C 62.694 0.3 1 299 60 63 SER N N 112.393 0.3 1 300 61 64 ASN H H 8.266 0.02 1 301 61 64 ASN C C 177.231 0.3 1 302 61 64 ASN CA C 54.774 0.3 1 303 61 64 ASN CB C 36.787 0.3 1 304 61 64 ASN N N 119.797 0.3 1 305 62 65 LEU H H 7.691 0.02 1 306 62 65 LEU C C 178.565 0.3 1 307 62 65 LEU CA C 54.938 0.3 1 308 62 65 LEU CB C 44.122 0.3 1 309 62 65 LEU N N 114.513 0.3 1 310 63 66 ASP H H 7.827 0.02 1 311 63 66 ASP C C 176.92 0.3 1 312 63 66 ASP CA C 52.907 0.3 1 313 63 66 ASP CB C 39.074 0.3 1 314 63 66 ASP N N 117.529 0.3 1 315 64 67 SER H H 8.157 0.02 1 316 64 67 SER C C 175.563 0.3 1 317 64 67 SER CA C 61.411 0.3 1 318 64 67 SER CB C 63.95 0.3 1 319 64 67 SER N N 124.024 0.3 1 320 65 68 ASN H H 7.963 0.02 1 321 65 68 ASN C C 174.676 0.3 1 322 65 68 ASN CA C 51.748 0.3 1 323 65 68 ASN CB C 37.232 0.3 1 324 65 68 ASN N N 115.088 0.3 1 325 66 69 ARG H H 7.745 0.02 1 326 66 69 ARG C C 175.523 0.3 1 327 66 69 ARG CA C 56.919 0.3 1 328 66 69 ARG CB C 26.388 0.3 1 329 66 69 ARG N N 115.647 0.3 1 330 67 70 ASP H H 8.57 0.02 1 331 67 70 ASP C C 177.18 0.3 1 332 67 70 ASP CA C 52.828 0.3 1 333 67 70 ASP CB C 40.541 0.3 1 334 67 70 ASP N N 119.281 0.3 1 335 68 71 ASN H H 10.249 0.02 1 336 68 71 ASN C C 173.176 0.3 1 337 68 71 ASN CA C 55.215 0.3 1 338 68 71 ASN CB C 37.874 0.3 1 339 68 71 ASN N N 116.584 0.3 1 340 69 72 GLU H H 7.793 0.02 1 341 69 72 GLU C C 175.27 0.3 1 342 69 72 GLU CA C 54.854 0.3 1 343 69 72 GLU CB C 35.469 0.3 1 344 69 72 GLU N N 116.129 0.3 1 345 70 73 VAL H H 9.953 0.02 1 346 70 73 VAL C C 175.943 0.3 1 347 70 73 VAL CA C 61.283 0.3 1 348 70 73 VAL CB C 33.288 0.3 1 349 70 73 VAL N N 126.163 0.3 1 350 71 74 ASP H H 9.332 0.02 1 351 71 74 ASP C C 175.023 0.3 1 352 71 74 ASP CA C 52.337 0.3 1 353 71 74 ASP CB C 41.629 0.3 1 354 71 74 ASP N N 128.783 0.3 1 355 72 75 PHE H H 8.964 0.02 1 356 72 75 PHE C C 177.305 0.3 1 357 72 75 PHE CA C 62.918 0.3 1 358 72 75 PHE CB C 39.088 0.3 1 359 72 75 PHE N N 118.452 0.3 1 360 73 76 GLN H H 8.263 0.02 1 361 73 76 GLN C C 177.979 0.3 1 362 73 76 GLN CA C 60.657 0.3 1 363 73 76 GLN CB C 28.023 0.3 1 364 73 76 GLN N N 121.036 0.3 1 365 74 77 GLU H H 8.871 0.02 1 366 74 77 GLU C C 180.741 0.3 1 367 74 77 GLU CA C 59.153 0.3 1 368 74 77 GLU CB C 30.434 0.3 1 369 74 77 GLU N N 119.859 0.3 1 370 75 78 TYR H H 8.761 0.02 1 371 75 78 TYR C C 175.915 0.3 1 372 75 78 TYR CA C 60.616 0.3 1 373 75 78 TYR CB C 38.355 0.3 1 374 75 78 TYR N N 123.174 0.3 1 375 76 79 CYS H H 8.342 0.02 1 376 76 79 CYS C C 178.073 0.3 1 377 76 79 CYS CA C 65.106 0.3 1 378 76 79 CYS CB C 25.671 0.3 1 379 76 79 CYS N N 121.305 0.3 1 380 77 80 VAL H H 8.351 0.02 1 381 77 80 VAL C C 177.676 0.3 1 382 77 80 VAL CA C 67.061 0.3 1 383 77 80 VAL CB C 31.65 0.3 1 384 77 80 VAL N N 122.802 0.3 1 385 78 81 PHE H H 7.63 0.02 1 386 78 81 PHE C C 176.435 0.3 1 387 78 81 PHE CA C 59.55 0.3 1 388 78 81 PHE CB C 38.395 0.3 1 389 78 81 PHE N N 119.34 0.3 1 390 79 82 LEU H H 8.557 0.02 1 391 79 82 LEU C C 178.999 0.3 1 392 79 82 LEU CA C 57.66 0.3 1 393 79 82 LEU CB C 40.553 0.3 1 394 79 82 LEU N N 118.901 0.3 1 395 80 83 SER H H 8.143 0.02 1 396 80 83 SER C C 174.903 0.3 1 397 80 83 SER CA C 63.873 0.3 1 398 80 83 SER CB C 62.938 0.3 1 399 80 83 SER N N 114.813 0.3 1 400 81 84 CYS H H 7.539 0.02 1 401 81 84 CYS C C 177.569 0.3 1 402 81 84 CYS CA C 64.407 0.3 1 403 81 84 CYS CB C 26.903 0.3 1 404 81 84 CYS N N 118.542 0.3 1 405 82 85 ILE H H 7.939 0.02 1 406 82 85 ILE C C 178.335 0.3 1 407 82 85 ILE CA C 64.196 0.3 1 408 82 85 ILE CB C 35.639 0.3 1 409 82 85 ILE N N 120.58 0.3 1 410 83 86 ALA H H 8.62 0.02 1 411 83 86 ALA C C 180.021 0.3 1 412 83 86 ALA CA C 56.288 0.3 1 413 83 86 ALA CB C 17.356 0.3 1 414 83 86 ALA N N 123.971 0.3 1 415 84 87 MET H H 8.407 0.02 1 416 84 87 MET C C 179.469 0.3 1 417 84 87 MET CA C 60.057 0.3 1 418 84 87 MET CB C 33.623 0.3 1 419 84 87 MET N N 115.481 0.3 1 420 85 88 MET H H 8.087 0.02 1 421 85 88 MET C C 178.597 0.3 1 422 85 88 MET CA C 59.219 0.3 1 423 85 88 MET CB C 33.2 0.3 1 424 85 88 MET N N 119.471 0.3 1 425 86 89 CYS H H 8.051 0.02 1 426 86 89 CYS C C 174.445 0.3 1 427 86 89 CYS CA C 62.047 0.3 1 428 86 89 CYS CB C 27.353 0.3 1 429 86 89 CYS N N 117.012 0.3 1 430 87 90 ASN H H 7.529 0.02 1 431 87 90 ASN C C 173.607 0.3 1 432 87 90 ASN CA C 53.404 0.3 1 433 87 90 ASN CB C 40.497 0.3 1 434 87 90 ASN N N 117.329 0.3 1 435 88 91 GLU H H 7.155 0.02 1 436 88 91 GLU C C 180.826 0.3 1 437 88 91 GLU CA C 58.162 0.3 1 438 88 91 GLU CB C 30.887 0.3 1 439 88 91 GLU N N 123.799 0.3 1 stop_ save_