data_25136 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and Side Chain Chemical Shift Assignments for S100A4dC ; _BMRB_accession_number 25136 _BMRB_flat_file_name bmr25136.str _Entry_type original _Submission_date 2014-08-08 _Accession_date 2014-08-08 _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 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 87 "13C chemical shifts" 298 "15N chemical shifts" 87 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 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'S100A4dC, 1' $S100A4dC 'S100A4dC, 2' $S100A4dC 'Calcium ion, 1' $entity_CA 'Calcium ion, 2' $entity_CA 'Calcium ion, 3' $entity_CA 'Calcium ion, 4' $entity_CA stop_ _System_molecular_weight 20950.08 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details '2 monomers of S100A4dC + 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, this entity is one monomer. The given formula mass is of the monomer. The modified protein S100A4dC contains a three residue GSH-flag at the N terminus due to the method of the protein expression. ; ############################## # 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 . 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 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 mM '[U-100% 13C; U-100% 15N]' $entity_CA 10 mM 'natural abundance' MES 20 mM 'natural abundance' NaCl 20 mM 'natural abundance' TCEP 5 mM 'natural abundance' DSS 5 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 700 _Details '5mm z-gradient 1H/13C/15N/2H inverse probe-head' 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_CC(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CC(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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' 0.060 . M pH 5.4 . 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D CC(CO)NH' '3D HNCO' 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 8.685 0.020 1 2 0 3 HIS C C 174.410 0.3 1 3 0 3 HIS CA C 55.780 0.3 1 4 0 3 HIS CB C 29.348 0.3 1 5 0 3 HIS N N 121.135 0.3 1 6 1 4 MET H H 8.410 0.020 1 7 1 4 MET C C 175.424 0.3 1 8 1 4 MET CA C 55.252 0.3 1 9 1 4 MET CB C 31.972 0.3 1 10 1 4 MET N N 122.096 0.3 1 11 2 5 ALA H H 8.384 0.020 1 12 2 5 ALA C C 177.708 0.3 1 13 2 5 ALA CA C 52.632 0.3 1 14 2 5 ALA CB C 19.824 0.3 1 15 2 5 ALA N N 125.064 0.3 1 16 3 6 CYS H H 8.805 0.020 1 17 3 6 CYS CA C 58.116 0.3 1 18 3 6 CYS N N 120.497 0.3 1 19 5 8 LEU H H 10.632 0.020 1 20 5 8 LEU C C 178.459 0.3 1 21 5 8 LEU CA C 57.463 0.3 1 22 5 8 LEU CB C 41.897 0.3 1 23 5 8 LEU N N 121.376 0.3 1 24 6 9 GLU H H 7.016 0.020 1 25 6 9 GLU C C 179.455 0.3 1 26 6 9 GLU CA C 59.940 0.3 1 27 6 9 GLU CG C 38.423 0.3 1 28 6 9 GLU N N 116.864 0.3 1 29 7 10 LYS H H 8.052 0.020 1 30 7 10 LYS C C 178.759 0.3 1 31 7 10 LYS CA C 58.804 0.3 1 32 7 10 LYS CB C 31.691 0.3 1 33 7 10 LYS CG C 24.989 0.3 1 34 7 10 LYS CD C 28.894 0.3 1 35 7 10 LYS N N 118.890 0.3 1 36 8 11 ALA H H 8.194 0.020 1 37 8 11 ALA C C 179.421 0.3 1 38 8 11 ALA CA C 55.281 0.3 1 39 8 11 ALA CB C 17.843 0.3 1 40 8 11 ALA N N 122.217 0.3 1 41 9 12 LEU H H 7.947 0.020 1 42 9 12 LEU C C 178.693 0.3 1 43 9 12 LEU CA C 58.159 0.3 1 44 9 12 LEU CB C 41.309 0.3 1 45 9 12 LEU CG C 28.125 0.3 1 46 9 12 LEU CD1 C 24.520 0.3 1 47 9 12 LEU CD2 C 25.529 0.3 1 48 9 12 LEU N N 118.333 0.3 1 49 10 13 ASP H H 8.131 0.020 1 50 10 13 ASP C C 179.642 0.3 1 51 10 13 ASP CA C 58.420 0.3 1 52 10 13 ASP CB C 41.153 0.3 1 53 10 13 ASP N N 116.994 0.3 1 54 11 14 VAL H H 8.316 0.020 1 55 11 14 VAL C C 180.210 0.3 1 56 11 14 VAL CA C 66.470 0.3 1 57 11 14 VAL CG1 C 20.726 0.3 1 58 11 14 VAL CG2 C 23.117 0.3 1 59 11 14 VAL N N 121.262 0.3 1 60 12 15 MET H H 8.627 0.020 1 61 12 15 MET C C 179.360 0.3 1 62 12 15 MET CA C 60.699 0.3 1 63 12 15 MET CB C 32.366 0.3 1 64 12 15 MET N N 123.886 0.3 1 65 13 16 VAL H H 8.530 0.020 1 66 13 16 VAL C C 177.947 0.3 1 67 13 16 VAL CA C 66.929 0.3 1 68 13 16 VAL CG1 C 21.371 0.3 1 69 13 16 VAL CG2 C 23.227 0.3 1 70 13 16 VAL N N 120.276 0.3 1 71 14 17 SER H H 9.147 0.020 1 72 14 17 SER C C 178.614 0.3 1 73 14 17 SER CA C 61.918 0.3 1 74 14 17 SER CB C 62.942 0.3 1 75 14 17 SER N N 116.869 0.3 1 76 15 18 THR H H 8.604 0.020 1 77 15 18 THR C C 174.730 0.3 1 78 15 18 THR CA C 67.942 0.3 1 79 15 18 THR CG2 C 22.112 0.3 1 80 15 18 THR N N 118.393 0.3 1 81 16 19 PHE H H 7.108 0.020 1 82 16 19 PHE C C 176.997 0.3 1 83 16 19 PHE CA C 62.794 0.3 1 84 16 19 PHE CB C 38.999 0.3 1 85 16 19 PHE N N 119.907 0.3 1 86 17 20 HIS H H 7.590 0.020 1 87 17 20 HIS C C 176.963 0.3 1 88 17 20 HIS CA C 57.665 0.3 1 89 17 20 HIS CB C 29.279 0.3 1 90 17 20 HIS N N 115.120 0.3 1 91 18 21 LYS H H 7.964 0.020 1 92 18 21 LYS C C 177.082 0.3 1 93 18 21 LYS CA C 58.928 0.3 1 94 18 21 LYS CB C 31.988 0.3 1 95 18 21 LYS N N 121.239 0.3 1 96 19 22 TYR H H 6.886 0.020 1 97 19 22 TYR C C 176.271 0.3 1 98 19 22 TYR CA C 60.023 0.3 1 99 19 22 TYR CB C 39.962 0.3 1 100 19 22 TYR N N 113.454 0.3 1 101 20 23 SER H H 8.599 0.020 1 102 20 23 SER C C 177.027 0.3 1 103 20 23 SER CA C 61.945 0.3 1 104 20 23 SER CB C 60.847 0.3 1 105 20 23 SER N N 114.167 0.3 1 106 21 24 GLY H H 7.575 0.020 1 107 21 24 GLY C C 173.515 0.3 1 108 21 24 GLY CA C 45.430 0.3 1 109 21 24 GLY N N 109.666 0.3 1 110 22 25 LYS H H 7.112 0.020 1 111 22 25 LYS C C 177.535 0.3 1 112 22 25 LYS CA C 60.215 0.3 1 113 22 25 LYS CB C 32.795 0.3 1 114 22 25 LYS CG C 25.724 0.3 1 115 22 25 LYS CD C 28.848 0.3 1 116 22 25 LYS CE C 42.002 0.3 1 117 22 25 LYS N N 121.717 0.3 1 118 23 26 GLU H H 9.575 0.020 1 119 23 26 GLU C C 176.848 0.3 1 120 23 26 GLU CA C 54.403 0.3 1 121 23 26 GLU CG C 35.688 0.3 1 122 23 26 GLU N N 116.296 0.3 1 123 24 27 GLY H H 8.998 0.020 1 124 24 27 GLY C C 173.647 0.3 1 125 24 27 GLY CA C 46.270 0.3 1 126 24 27 GLY N N 113.430 0.3 1 127 25 28 ASP H H 8.565 0.020 1 128 25 28 ASP C C 179.273 0.3 1 129 25 28 ASP CA C 55.124 0.3 1 130 25 28 ASP CB C 41.590 0.3 1 131 25 28 ASP N N 126.003 0.3 1 132 26 29 LYS H H 9.392 0.020 1 133 26 29 LYS C C 176.637 0.3 1 134 26 29 LYS CA C 57.879 0.3 1 135 26 29 LYS CB C 31.396 0.3 1 136 26 29 LYS CG C 24.937 0.3 1 137 26 29 LYS CD C 29.609 0.3 1 138 26 29 LYS CE C 42.252 0.3 1 139 26 29 LYS N N 131.926 0.3 1 140 27 30 PHE H H 9.475 0.020 1 141 27 30 PHE C C 173.558 0.3 1 142 27 30 PHE CA C 56.698 0.3 1 143 27 30 PHE CB C 38.914 0.3 1 144 27 30 PHE N N 119.260 0.3 1 145 28 31 LYS H H 7.130 0.020 1 146 28 31 LYS C C 174.620 0.3 1 147 28 31 LYS CA C 55.158 0.3 1 148 28 31 LYS N N 114.943 0.3 1 149 29 32 LEU H H 9.620 0.020 1 150 29 32 LEU C C 176.095 0.3 1 151 29 32 LEU CA C 52.535 0.3 1 152 29 32 LEU CD1 C 25.795 0.3 1 153 29 32 LEU CD2 C 27.965 0.3 1 154 29 32 LEU N N 125.708 0.3 1 155 30 33 ASN H H 9.713 0.020 1 156 30 33 ASN C C 175.151 0.3 1 157 30 33 ASN CA C 50.893 0.3 1 158 30 33 ASN CB C 36.910 0.3 1 159 30 33 ASN N N 123.952 0.3 1 160 31 34 LYS H H 8.333 0.020 1 161 31 34 LYS C C 178.229 0.3 1 162 31 34 LYS CA C 61.123 0.3 1 163 31 34 LYS CB C 32.143 0.3 1 164 31 34 LYS CG C 24.888 0.3 1 165 31 34 LYS CD C 29.284 0.3 1 166 31 34 LYS CE C 41.855 0.3 1 167 31 34 LYS N N 116.158 0.3 1 168 32 35 SER H H 7.746 0.020 1 169 32 35 SER C C 177.592 0.3 1 170 32 35 SER CA C 61.349 0.3 1 171 32 35 SER CB C 62.557 0.3 1 172 32 35 SER N N 114.777 0.3 1 173 33 36 GLU H H 8.757 0.020 1 174 33 36 GLU C C 178.654 0.3 1 175 33 36 GLU CA C 58.926 0.3 1 176 33 36 GLU CB C 31.378 0.3 1 177 33 36 GLU CG C 36.029 0.3 1 178 33 36 GLU N N 123.534 0.3 1 179 34 37 LEU H H 8.909 0.020 1 180 34 37 LEU C C 177.674 0.3 1 181 34 37 LEU CA C 57.790 0.3 1 182 34 37 LEU CB C 41.550 0.3 1 183 34 37 LEU CD2 C 26.647 0.3 1 184 34 37 LEU N N 118.189 0.3 1 185 35 38 LYS H H 8.010 0.020 1 186 35 38 LYS C C 179.273 0.3 1 187 35 38 LYS CA C 60.161 0.3 1 188 35 38 LYS CB C 31.829 0.3 1 189 35 38 LYS CG C 24.566 0.3 1 190 35 38 LYS CD C 29.478 0.3 1 191 35 38 LYS CE C 47.244 0.3 1 192 35 38 LYS N N 118.286 0.3 1 193 36 39 GLU H H 7.799 0.020 1 194 36 39 GLU C C 176.513 0.3 1 195 36 39 GLU CA C 59.919 0.3 1 196 36 39 GLU CB C 29.326 0.3 1 197 36 39 GLU CG C 36.537 0.3 1 198 36 39 GLU N N 121.231 0.3 1 199 37 40 LEU H H 7.883 0.020 1 200 37 40 LEU C C 179.403 0.3 1 201 37 40 LEU CA C 59.518 0.3 1 202 37 40 LEU CB C 41.844 0.3 1 203 37 40 LEU N N 120.965 0.3 1 204 38 41 LEU H H 8.611 0.020 1 205 38 41 LEU C C 178.329 0.3 1 206 38 41 LEU CA C 58.878 0.3 1 207 38 41 LEU CB C 42.696 0.3 1 208 38 41 LEU N N 118.143 0.3 1 209 39 42 THR H H 7.899 0.020 1 210 39 42 THR C C 176.356 0.3 1 211 39 42 THR CA C 65.926 0.3 1 212 39 42 THR CB C 62.889 0.3 1 213 39 42 THR CG2 C 21.590 0.3 1 214 39 42 THR N N 108.967 0.3 1 215 40 43 ARG H H 8.126 0.020 1 216 40 43 ARG C C 178.591 0.3 1 217 40 43 ARG CA C 57.779 0.3 1 218 40 43 ARG CG C 27.925 0.3 1 219 40 43 ARG CD C 45.837 0.3 1 220 40 43 ARG N N 116.158 0.3 1 221 41 44 GLU H H 8.531 0.020 1 222 41 44 GLU C C 177.253 0.3 1 223 41 44 GLU CA C 54.943 0.3 1 224 41 44 GLU CG C 35.053 0.3 1 225 41 44 GLU N N 112.764 0.3 1 226 42 45 LEU H H 7.496 0.020 1 227 42 45 LEU CA C 52.740 0.3 1 228 42 45 LEU N N 118.156 0.3 1 229 44 47 SER H H 9.509 0.020 1 230 44 47 SER C C 175.694 0.3 1 231 44 47 SER CA C 60.794 0.3 1 232 44 47 SER CB C 61.700 0.3 1 233 44 47 SER N N 116.486 0.3 1 234 45 48 PHE H H 8.114 0.020 1 235 45 48 PHE C C 176.196 0.3 1 236 45 48 PHE CA C 59.622 0.3 1 237 45 48 PHE CB C 39.265 0.3 1 238 45 48 PHE N N 120.912 0.3 1 239 46 49 LEU H H 7.895 0.020 1 240 46 49 LEU C C 178.136 0.3 1 241 46 49 LEU CA C 55.792 0.3 1 242 46 49 LEU CB C 42.198 0.3 1 243 46 49 LEU CG C 26.571 0.3 1 244 46 49 LEU CD1 C 23.973 0.3 1 245 46 49 LEU N N 118.736 0.3 1 246 47 50 GLY H H 7.924 0.020 1 247 47 50 GLY C C 174.687 0.3 1 248 47 50 GLY CA C 45.886 0.3 1 249 47 50 GLY N N 106.486 0.3 1 250 48 51 LYS H H 8.375 0.020 1 251 48 51 LYS C C 177.170 0.3 1 252 48 51 LYS CA C 56.735 0.3 1 253 48 51 LYS CB C 32.009 0.3 1 254 48 51 LYS CG C 24.715 0.3 1 255 48 51 LYS CD C 27.767 0.3 1 256 48 51 LYS CE C 42.045 0.3 1 257 48 51 LYS N N 120.514 0.3 1 258 49 52 ARG H H 7.991 0.020 1 259 49 52 ARG C C 175.694 0.3 1 260 49 52 ARG CA C 55.873 0.3 1 261 49 52 ARG CB C 29.837 0.3 1 262 49 52 ARG CG C 26.940 0.3 1 263 49 52 ARG CD C 43.286 0.3 1 264 49 52 ARG N N 120.012 0.3 1 265 50 53 THR H H 7.971 0.020 1 266 50 53 THR C C 174.107 0.3 1 267 50 53 THR CA C 62.010 0.3 1 268 50 53 THR CB C 68.858 0.3 1 269 50 53 THR CG2 C 21.771 0.3 1 270 50 53 THR N N 112.341 0.3 1 271 51 54 ASP H H 8.018 0.020 1 272 51 54 ASP C C 175.942 0.3 1 273 51 54 ASP CA C 53.037 0.3 1 274 51 54 ASP CB C 41.415 0.3 1 275 51 54 ASP N N 122.076 0.3 1 276 52 55 GLU H H 8.586 0.020 1 277 52 55 GLU C C 178.784 0.3 1 278 52 55 GLU CA C 59.423 0.3 1 279 52 55 GLU CB C 29.325 0.3 1 280 52 55 GLU CG C 35.775 0.3 1 281 52 55 GLU N N 121.637 0.3 1 282 53 56 ALA H H 8.408 0.020 1 283 53 56 ALA C C 180.564 0.3 1 284 53 56 ALA CA C 55.267 0.3 1 285 53 56 ALA CB C 17.790 0.3 1 286 53 56 ALA N N 122.069 0.3 1 287 54 57 ALA H H 8.093 0.020 1 288 54 57 ALA C C 180.991 0.3 1 289 54 57 ALA CA C 54.852 0.3 1 290 54 57 ALA CB C 18.172 0.3 1 291 54 57 ALA N N 121.779 0.3 1 292 55 58 PHE H H 8.189 0.020 1 293 55 58 PHE C C 177.211 0.3 1 294 55 58 PHE CA C 62.061 0.3 1 295 55 58 PHE CB C 38.702 0.3 1 296 55 58 PHE N N 119.266 0.3 1 297 56 59 GLN H H 8.388 0.020 1 298 56 59 GLN C C 178.757 0.3 1 299 56 59 GLN CA C 58.807 0.3 1 300 56 59 GLN CB C 28.171 0.3 1 301 56 59 GLN CG C 33.616 0.3 1 302 56 59 GLN N N 119.291 0.3 1 303 57 60 LYS H H 7.785 0.020 1 304 57 60 LYS C C 178.619 0.3 1 305 57 60 LYS CA C 59.083 0.3 1 306 57 60 LYS CB C 32.021 0.3 1 307 57 60 LYS CG C 24.602 0.3 1 308 57 60 LYS CD C 28.817 0.3 1 309 57 60 LYS CE C 42.811 0.3 1 310 57 60 LYS N N 120.103 0.3 1 311 58 61 LEU H H 7.643 0.020 1 312 58 61 LEU C C 178.749 0.3 1 313 58 61 LEU CA C 58.171 0.3 1 314 58 61 LEU CB C 41.213 0.3 1 315 58 61 LEU CD2 C 26.122 0.3 1 316 58 61 LEU N N 120.447 0.3 1 317 59 62 MET H H 7.786 0.020 1 318 59 62 MET CA C 57.729 0.3 1 319 59 62 MET N N 118.914 0.3 1 320 60 63 SER H H 7.958 0.020 1 321 60 63 SER C C 176.062 0.3 1 322 60 63 SER CA C 61.324 0.3 1 323 60 63 SER CB C 62.715 0.3 1 324 60 63 SER N N 112.604 0.3 1 325 61 64 ASN H H 7.755 0.020 1 326 61 64 ASN C C 176.331 0.3 1 327 61 64 ASN CA C 54.703 0.3 1 328 61 64 ASN CB C 38.729 0.3 1 329 61 64 ASN N N 118.498 0.3 1 330 62 65 LEU H H 7.782 0.020 1 331 62 65 LEU C C 178.301 0.3 1 332 62 65 LEU CA C 56.901 0.3 1 333 62 65 LEU CB C 42.973 0.3 1 334 62 65 LEU CG C 27.647 0.3 1 335 62 65 LEU CD1 C 23.715 0.3 1 336 62 65 LEU CD2 C 24.240 0.3 1 337 62 65 LEU N N 118.920 0.3 1 338 63 66 ASP H H 7.838 0.020 1 339 63 66 ASP C C 177.018 0.3 1 340 63 66 ASP CA C 52.566 0.3 1 341 63 66 ASP CB C 39.076 0.3 1 342 63 66 ASP N N 116.859 0.3 1 343 64 67 SER H H 8.183 0.020 1 344 64 67 SER C C 175.846 0.3 1 345 64 67 SER CA C 60.670 0.3 1 346 64 67 SER CB C 62.920 0.3 1 347 64 67 SER N N 122.197 0.3 1 348 65 68 ASN H H 8.140 0.020 1 349 65 68 ASN C C 174.797 0.3 1 350 65 68 ASN CA C 51.897 0.3 1 351 65 68 ASN CB C 36.930 0.3 1 352 65 68 ASN N N 116.383 0.3 1 353 66 69 ARG H H 7.694 0.020 1 354 66 69 ARG C C 175.459 0.3 1 355 66 69 ARG CA C 57.057 0.3 1 356 66 69 ARG CG C 27.248 0.3 1 357 66 69 ARG CD C 43.193 0.3 1 358 66 69 ARG N N 115.211 0.3 1 359 67 70 ASP H H 8.534 0.020 1 360 67 70 ASP C C 177.271 0.3 1 361 67 70 ASP CA C 52.894 0.3 1 362 67 70 ASP CB C 40.324 0.3 1 363 67 70 ASP N N 119.033 0.3 1 364 68 71 ASN H H 10.151 0.020 1 365 68 71 ASN C C 173.335 0.3 1 366 68 71 ASN CA C 55.282 0.3 1 367 68 71 ASN CB C 37.769 0.3 1 368 68 71 ASN N N 116.040 0.3 1 369 69 72 GLU H H 7.876 0.020 1 370 69 72 GLU C C 175.491 0.3 1 371 69 72 GLU CA C 54.676 0.3 1 372 69 72 GLU CG C 35.737 0.3 1 373 69 72 GLU N N 116.798 0.3 1 374 70 73 VAL H H 9.953 0.020 1 375 70 73 VAL C C 176.053 0.3 1 376 70 73 VAL CA C 61.183 0.3 1 377 70 73 VAL CG1 C 21.829 0.3 1 378 70 73 VAL CG2 C 22.481 0.3 1 379 70 73 VAL N N 125.706 0.3 1 380 71 74 ASP H H 9.227 0.020 1 381 71 74 ASP C C 175.087 0.3 1 382 71 74 ASP CA C 52.416 0.3 1 383 71 74 ASP CB C 41.546 0.3 1 384 71 74 ASP N N 128.640 0.3 1 385 72 75 PHE H H 9.037 0.020 1 386 72 75 PHE C C 177.377 0.3 1 387 72 75 PHE CA C 62.404 0.3 1 388 72 75 PHE CB C 38.993 0.3 1 389 72 75 PHE N N 118.234 0.3 1 390 73 76 GLN H H 8.268 0.020 1 391 73 76 GLN C C 178.688 0.3 1 392 73 76 GLN CA C 60.568 0.3 1 393 73 76 GLN CB C 28.862 0.3 1 394 73 76 GLN CG C 34.689 0.3 1 395 73 76 GLN N N 119.971 0.3 1 396 74 77 GLU H H 8.860 0.020 1 397 74 77 GLU C C 180.591 0.3 1 398 74 77 GLU CA C 59.042 0.3 1 399 74 77 GLU CB C 30.603 0.3 1 400 74 77 GLU CG C 36.079 0.3 1 401 74 77 GLU N N 120.762 0.3 1 402 75 78 TYR H H 8.777 0.020 1 403 75 78 TYR C C 175.832 0.3 1 404 75 78 TYR CA C 60.302 0.3 1 405 75 78 TYR CB C 38.779 0.3 1 406 75 78 TYR N N 123.135 0.3 1 407 76 79 CYS H H 8.278 0.020 1 408 76 79 CYS C C 177.763 0.3 1 409 76 79 CYS CA C 64.801 0.3 1 410 76 79 CYS CB C 26.382 0.3 1 411 76 79 CYS N N 120.148 0.3 1 412 77 80 VAL H H 8.039 0.020 1 413 77 80 VAL C C 179.032 0.3 1 414 77 80 VAL CA C 66.811 0.3 1 415 77 80 VAL CG1 C 20.448 0.3 1 416 77 80 VAL CG2 C 21.837 0.3 1 417 77 80 VAL N N 121.280 0.3 1 418 78 81 PHE H H 7.813 0.020 1 419 78 81 PHE C C 176.991 0.3 1 420 78 81 PHE CA C 60.043 0.3 1 421 78 81 PHE CB C 38.379 0.3 1 422 78 81 PHE N N 122.022 0.3 1 423 79 82 LEU H H 8.210 0.020 1 424 79 82 LEU C C 178.729 0.3 1 425 79 82 LEU CA C 57.514 0.3 1 426 79 82 LEU CD2 C 26.141 0.3 1 427 79 82 LEU N N 117.806 0.3 1 428 80 83 SER H H 7.829 0.020 1 429 80 83 SER C C 175.308 0.3 1 430 80 83 SER CA C 62.076 0.3 1 431 80 83 SER CB C 63.117 0.3 1 432 80 83 SER N N 113.715 0.3 1 433 81 84 CYS H H 7.715 0.020 1 434 81 84 CYS C C 177.741 0.3 1 435 81 84 CYS CA C 62.553 0.3 1 436 81 84 CYS CB C 26.870 0.3 1 437 81 84 CYS N N 120.141 0.3 1 438 82 85 ILE H H 7.752 0.020 1 439 82 85 ILE C C 178.232 0.3 1 440 82 85 ILE CA C 63.785 0.3 1 441 82 85 ILE CG1 C 30.945 0.3 1 442 82 85 ILE CG2 C 18.079 0.3 1 443 82 85 ILE CD1 C 12.007 0.3 1 444 82 85 ILE N N 118.435 0.3 1 445 83 86 ALA H H 8.170 0.020 1 446 83 86 ALA C C 178.867 0.3 1 447 83 86 ALA CA C 55.192 0.3 1 448 83 86 ALA CB C 18.054 0.3 1 449 83 86 ALA N N 122.882 0.3 1 450 84 87 MET H H 7.705 0.020 1 451 84 87 MET C C 177.775 0.3 1 452 84 87 MET CA C 57.213 0.3 1 453 84 87 MET CB C 32.542 0.3 1 454 84 87 MET N N 113.644 0.3 1 455 85 88 MET H H 7.824 0.020 1 456 85 88 MET C C 177.170 0.3 1 457 85 88 MET CA C 57.297 0.3 1 458 85 88 MET CB C 32.200 0.3 1 459 85 88 MET N N 118.680 0.3 1 460 86 89 CYS H H 7.968 0.020 1 461 86 89 CYS C C 174.232 0.3 1 462 86 89 CYS CA C 60.044 0.3 1 463 86 89 CYS CB C 28.701 0.3 1 464 86 89 CYS N N 117.626 0.3 1 465 87 90 ASN H H 7.988 0.020 1 466 87 90 ASN C C 173.804 0.3 1 467 87 90 ASN CA C 53.289 0.3 1 468 87 90 ASN CB C 39.471 0.3 1 469 87 90 ASN N N 119.993 0.3 1 470 88 91 GLU H H 7.663 0.020 1 471 88 91 GLU CA C 58.039 0.3 1 472 88 91 GLU N N 125.532 0.3 1 stop_ save_