data_19371 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; calbindin D9k(P47M+C80) Magnesium bound form ; _BMRB_accession_number 19371 _BMRB_flat_file_name bmr19371.str _Entry_type original _Submission_date 2013-07-16 _Accession_date 2013-07-16 _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 Hembram Dambarudhar 'Shiba Sankar' . 2 Haremaki Takahiro . . 3 Hamatsu Jumpei . . 4 Inoue Jin . . 5 Kamoshida Hajime . . 6 Ikeya Teppei . . 7 Mishima Masaki . . 8 Mikawa Tsutomu . . 9 Hayashi Nobuhiro . . 10 Shirakawa Masahiro . . 11 Ito Yutaka . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 69 "13C chemical shifts" 212 "15N chemical shifts" 69 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-13 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19369 'calbindin D9k Apo-form' 19370 'calbindin D9k calcium bound-form' stop_ _Original_release_date 2014-02-13 save_ ############################# # Citation for this entry # ############################# save_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'An in-cell NMR study of monitoring stress-induced increase of cytosolic Ca2+ concentration in HeLa cells.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23933251 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hembram 'Dambarudhar Shiba Sankar' . . 2 Haremaki Takahiro . . 3 Hamatsu Jumpei . . 4 Inoue Jin . . 5 Kamoshida Hajime . . 6 Ikeya Teppei . . 7 Mishima Masaki . . 8 Mikawa Tsutomu . . 9 Hayashi Nobuhiro . . 10 Shirakawa Masahiro . . 11 Ito Yutaka . . stop_ _Journal_abbreviation 'Biochem. Biophys. Res. Commun.' _Journal_name_full 'Biochemical and biophysical research communications' _Journal_volume 438 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 653 _Page_last 659 _Year 2013 _Details . loop_ _Keyword 'calbindin D9k' 'cytosolic Ca2+ concentration' 'HeLa cells' 'In-cell NMR' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'calbindin D9k magnesium bound-form' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'calbindin D9k' $calbindin_D9k_magnesium_bound-form magnesium $entity_MG stop_ _System_molecular_weight 9153 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'calcium binding' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_calbindin_D9k_magnesium_bound-form _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common calbindin_D9k_magnesium_bound-form _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'Calcium binding' stop_ _Details 'The DNA fragment encoding the human calbindin D9k gene containing the proline-47 to methionine (P47M) mutation and the C-terminal additional cysteine residue for the CPPTAT conjugation.' ############################## # Polymer residue sequence # ############################## _Residue_count 77 _Mol_residue_sequence ; KKSPEELKRIFEKYAAKEGD PDQLSKDELKLLIQAEFPSL LKGMNTLDDLFQELDKNGDG EVSFEEFQVLVKKISQC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 4 LYS 2 5 LYS 3 6 SER 4 7 PRO 5 8 GLU 6 9 GLU 7 10 LEU 8 11 LYS 9 12 ARG 10 13 ILE 11 14 PHE 12 15 GLU 13 16 LYS 14 17 TYR 15 18 ALA 16 19 ALA 17 20 LYS 18 21 GLU 19 22 GLY 20 23 ASP 21 24 PRO 22 25 ASP 23 26 GLN 24 27 LEU 25 28 SER 26 29 LYS 27 30 ASP 28 31 GLU 29 32 LEU 30 33 LYS 31 34 LEU 32 35 LEU 33 36 ILE 34 37 GLN 35 38 ALA 36 39 GLU 37 40 PHE 38 41 PRO 39 42 SER 40 43 LEU 41 44 LEU 42 45 LYS 43 46 GLY 44 47 MET 45 48 ASN 46 49 THR 47 50 LEU 48 51 ASP 49 52 ASP 50 53 LEU 51 54 PHE 52 55 GLN 53 56 GLU 54 57 LEU 55 58 ASP 56 59 LYS 57 60 ASN 58 61 GLY 59 62 ASP 60 63 GLY 61 64 GLU 62 65 VAL 63 66 SER 64 67 PHE 65 68 GLU 66 69 GLU 67 70 PHE 68 71 GLN 69 72 VAL 70 73 LEU 71 74 VAL 72 75 LYS 73 76 LYS 74 77 ILE 75 78 SER 76 79 GLN 77 80 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 BMRB 19369 calbindin_D9k_Apo-form 98.70 76 100.00 100.00 1.27e-44 BMRB 19370 calbindin_D9k_calcium_bound-form 100.00 77 100.00 100.00 3.85e-45 DBJ BAI46392 "S100 calcium binding protein G [synthetic construct]" 98.70 79 98.68 98.68 1.50e-42 EMBL CAA46699 "calbindin-D9k [Homo sapiens]" 98.70 79 98.68 98.68 1.50e-42 GB AAA35637 "calbindin D-9k, partial [Homo sapiens]" 97.40 79 98.67 98.67 6.86e-42 GB AAA35638 "calbindin D-9k [Homo sapiens]" 98.70 79 98.68 98.68 1.50e-42 GB AAI11918 "S100G protein, partial [synthetic construct]" 98.70 79 98.68 98.68 1.50e-42 GB AAI12175 "S100 calcium binding protein G [Homo sapiens]" 98.70 79 98.68 98.68 1.50e-42 GB EAW98916 "S100 calcium binding protein G [Homo sapiens]" 98.70 79 98.68 98.68 1.50e-42 REF NP_004048 "protein S100-G [Homo sapiens]" 98.70 79 98.68 98.68 1.50e-42 REF XP_001102900 "PREDICTED: protein S100-G [Macaca mulatta]" 98.70 79 97.37 98.68 4.44e-42 REF XP_001139782 "PREDICTED: protein S100-G [Pan troglodytes]" 98.70 79 98.68 98.68 1.50e-42 REF XP_002831466 "PREDICTED: protein S100-G [Pongo abelii]" 98.70 79 98.68 98.68 1.50e-42 REF XP_003261140 "PREDICTED: protein S100-G [Nomascus leucogenys]" 98.70 79 97.37 97.37 1.35e-41 SP P29377 "RecName: Full=Protein S100-G; AltName: Full=Calbindin-D9k; AltName: Full=S100 calcium-binding protein G; AltName: Full=Vitamin " 98.70 79 98.68 98.68 1.50e-42 stop_ save_ ############# # Ligands # ############# save_MG _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'MAGNESIUM ION' _BMRB_code MG _PDB_code MG _Molecular_mass 24.305 _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 MG MG MG . 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 $calbindin_D9k_magnesium_bound-form 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 $calbindin_D9k_magnesium_bound-form 'recombinant technology' . Escherichia coli 'BL21 Star (DE3) pLysS' pET3a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $calbindin_D9k_magnesium_bound-form 1.5 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AZARA _Saveframe_category software _Name AZARA _Version 2.8 loop_ _Vendor _Address _Electronic_address Boucher . . stop_ loop_ _Task processing stop_ _Details . save_ save_QME _Saveframe_category software _Name QME _Version . loop_ _Vendor _Address _Electronic_address 'Daniel O'Donovan and Ernest Laue' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CcpNmr_Analysis _Saveframe_category software _Name ANALYSIS _Version 2.2.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample save_ save_3D_HN(CA)CO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample save_ save_3D_CBCANH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $sample save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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' 0.15 . M pH 7.4 . pH pressure 1 . atm temperature 310 . 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 HNCO' '3D HN(CA)CO' '3D CBCA(CO)NH' '3D CBCANH' stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'calbindin D9k' _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 4 1 LYS CA C 56.331 0.000 1 2 4 1 LYS CB C 33.018 0.000 1 3 5 2 LYS H H 8.290 0.005 1 4 5 2 LYS C C 176.296 0.082 1 5 5 2 LYS CA C 55.170 0.100 1 6 5 2 LYS CB C 34.333 0.006 1 7 5 2 LYS N N 123.826 0.038 1 8 6 3 SER H H 8.839 0.002 1 9 6 3 SER C C 173.054 0.000 1 10 6 3 SER CA C 56.816 0.000 1 11 6 3 SER CB C 63.301 0.000 1 12 6 3 SER N N 121.937 0.017 1 13 7 4 PRO C C 179.115 0.000 1 14 7 4 PRO CA C 66.178 0.000 1 15 7 4 PRO CB C 31.915 0.000 1 16 8 5 GLU H H 8.550 0.001 1 17 8 5 GLU C C 179.100 0.032 1 18 8 5 GLU CA C 60.100 0.079 1 19 8 5 GLU CB C 29.142 0.007 1 20 8 5 GLU N N 118.969 0.012 1 21 9 6 GLU H H 7.828 0.002 1 22 9 6 GLU C C 179.419 0.026 1 23 9 6 GLU CA C 59.090 0.069 1 24 9 6 GLU CB C 30.194 0.016 1 25 9 6 GLU N N 123.156 0.012 1 26 10 7 LEU H H 8.600 0.006 1 27 10 7 LEU C C 178.787 0.002 1 28 10 7 LEU CA C 58.399 0.004 1 29 10 7 LEU CB C 42.100 0.022 1 30 10 7 LEU N N 121.085 0.021 1 31 11 8 LYS H H 8.196 0.002 1 32 11 8 LYS C C 177.671 0.006 1 33 11 8 LYS CA C 59.547 0.081 1 34 11 8 LYS CB C 31.974 0.003 1 35 11 8 LYS N N 122.073 0.012 1 36 12 9 ARG H H 7.544 0.002 1 37 12 9 ARG C C 179.870 0.014 1 38 12 9 ARG CA C 59.425 0.020 1 39 12 9 ARG CB C 30.412 0.023 1 40 12 9 ARG N N 120.073 0.029 1 41 13 10 ILE H H 7.981 0.002 1 42 13 10 ILE C C 176.814 0.003 1 43 13 10 ILE CA C 65.518 0.090 1 44 13 10 ILE CB C 38.824 0.020 1 45 13 10 ILE N N 121.223 0.007 1 46 14 11 PHE H H 8.588 0.009 1 47 14 11 PHE C C 176.828 0.039 1 48 14 11 PHE CA C 62.802 0.002 1 49 14 11 PHE CB C 40.064 0.018 1 50 14 11 PHE N N 121.850 0.081 1 51 15 12 GLU H H 8.700 0.003 1 52 15 12 GLU C C 178.913 0.004 1 53 15 12 GLU CA C 59.589 0.056 1 54 15 12 GLU CB C 29.915 0.003 1 55 15 12 GLU N N 118.282 0.021 1 56 16 13 LYS H H 7.490 0.005 1 57 16 13 LYS C C 177.753 0.005 1 58 16 13 LYS CA C 59.067 0.099 1 59 16 13 LYS CB C 32.343 0.036 1 60 16 13 LYS N N 120.331 0.024 1 61 17 14 TYR H H 7.222 0.003 1 62 17 14 TYR C C 178.044 0.030 1 63 17 14 TYR CA C 60.808 0.059 1 64 17 14 TYR CB C 39.772 0.014 1 65 17 14 TYR N N 117.476 0.013 1 66 18 15 ALA H H 8.980 0.005 1 67 18 15 ALA C C 178.234 0.000 1 68 18 15 ALA CA C 54.739 0.024 1 69 18 15 ALA CB C 19.169 0.050 1 70 18 15 ALA N N 126.333 0.037 1 71 19 16 ALA H H 7.023 0.002 1 72 19 16 ALA C C 178.759 0.029 1 73 19 16 ALA CA C 52.967 0.017 1 74 19 16 ALA CB C 18.783 0.000 1 75 19 16 ALA N N 115.570 0.006 1 76 20 17 LYS H H 7.025 0.006 1 77 20 17 LYS C C 176.456 0.009 1 78 20 17 LYS CA C 59.517 0.086 1 79 20 17 LYS CB C 33.023 0.013 1 80 20 17 LYS N N 117.939 0.039 1 81 21 18 GLU H H 7.535 0.007 1 82 21 18 GLU C C 174.916 0.011 1 83 21 18 GLU CA C 55.020 0.011 1 84 21 18 GLU CB C 32.715 0.050 1 85 21 18 GLU N N 116.441 0.052 1 86 22 19 GLY H H 8.346 0.005 1 87 22 19 GLY C C 173.991 0.000 1 88 22 19 GLY CA C 45.936 0.000 1 89 22 19 GLY N N 110.627 0.013 1 90 24 21 PRO CA C 64.082 0.000 1 91 24 21 PRO CB C 31.477 0.000 1 92 25 22 ASP H H 8.499 0.003 1 93 25 22 ASP C C 175.650 0.001 1 94 25 22 ASP CA C 53.370 0.041 1 95 25 22 ASP CB C 41.938 0.018 1 96 25 22 ASP N N 118.121 0.032 1 97 26 23 GLN H H 7.581 0.010 1 98 26 23 GLN C C 173.243 0.000 1 99 26 23 GLN N N 120.001 0.039 1 100 28 25 SER H H 8.679 0.002 1 101 28 25 SER C C 174.669 0.005 1 102 28 25 SER CA C 57.582 0.027 1 103 28 25 SER CB C 65.256 0.079 1 104 28 25 SER N N 124.199 0.012 1 105 29 26 LYS H H 7.632 0.009 1 106 29 26 LYS C C 177.722 0.001 1 107 29 26 LYS CA C 60.776 0.083 1 108 29 26 LYS CB C 31.491 0.005 1 109 29 26 LYS N N 122.792 0.044 1 110 30 27 ASP H H 8.253 0.002 1 111 30 27 ASP C C 179.359 0.006 1 112 30 27 ASP CA C 57.744 0.073 1 113 30 27 ASP CB C 40.499 0.022 1 114 30 27 ASP N N 118.540 0.006 1 115 31 28 GLU H H 7.466 0.008 1 116 31 28 GLU C C 178.395 0.003 1 117 31 28 GLU CA C 58.681 0.003 1 118 31 28 GLU CB C 29.913 0.007 1 119 31 28 GLU N N 121.917 0.054 1 120 32 29 LEU H H 8.474 0.002 1 121 32 29 LEU C C 178.041 0.016 1 122 32 29 LEU CA C 57.913 0.027 1 123 32 29 LEU CB C 41.039 0.010 1 124 32 29 LEU N N 122.835 0.009 1 125 33 30 LYS H H 7.871 0.005 1 126 33 30 LYS C C 178.560 0.008 1 127 33 30 LYS CA C 61.116 0.082 1 128 33 30 LYS CB C 32.211 0.016 1 129 33 30 LYS N N 119.848 0.025 1 130 34 31 LEU H H 7.025 0.010 1 131 34 31 LEU C C 178.568 0.030 1 132 34 31 LEU CA C 57.979 0.025 1 133 34 31 LEU CB C 41.312 0.015 1 134 34 31 LEU N N 121.000 0.083 1 135 35 32 LEU H H 8.084 0.006 1 136 35 32 LEU C C 179.461 0.002 1 137 35 32 LEU CA C 59.224 0.072 1 138 35 32 LEU CB C 42.274 0.038 1 139 35 32 LEU N N 124.699 0.031 1 140 36 33 ILE H H 8.556 0.002 1 141 36 33 ILE C C 177.387 0.002 1 142 36 33 ILE CA C 65.290 0.050 1 143 36 33 ILE CB C 37.151 0.005 1 144 36 33 ILE N N 122.107 0.008 1 145 37 34 GLN H H 7.592 0.004 1 146 37 34 GLN C C 176.827 0.002 1 147 37 34 GLN CA C 59.197 0.035 1 148 37 34 GLN CB C 29.113 0.010 1 149 37 34 GLN N N 117.692 0.014 1 150 38 35 ALA H H 7.853 0.002 1 151 38 35 ALA C C 179.947 0.004 1 152 38 35 ALA CA C 54.253 0.017 1 153 38 35 ALA CB C 20.361 0.012 1 154 38 35 ALA N N 119.099 0.021 1 155 39 36 GLU H H 8.561 0.002 1 156 39 36 GLU C C 176.792 0.014 1 157 39 36 GLU CA C 55.976 0.066 1 158 39 36 GLU CB C 30.500 0.009 1 159 39 36 GLU N N 114.697 0.008 1 160 40 37 PHE H H 8.241 0.002 1 161 40 37 PHE C C 173.135 0.000 1 162 40 37 PHE CA C 54.722 0.000 1 163 40 37 PHE CB C 40.649 0.000 1 164 40 37 PHE N N 118.566 0.018 1 165 41 38 PRO CA C 65.380 0.000 1 166 41 38 PRO CB C 31.200 0.000 1 167 42 39 SER H H 8.268 0.006 1 168 42 39 SER C C 175.680 0.000 1 169 42 39 SER CA C 60.454 0.049 1 170 42 39 SER CB C 62.678 0.098 1 171 42 39 SER N N 115.580 0.009 1 172 43 40 LEU H H 8.118 0.003 1 173 43 40 LEU C C 177.612 0.005 1 174 43 40 LEU CA C 55.528 0.012 1 175 43 40 LEU CB C 41.334 0.010 1 176 43 40 LEU N N 122.994 0.004 1 177 44 41 LEU H H 7.514 0.002 1 178 44 41 LEU C C 178.420 0.000 1 179 44 41 LEU CA C 56.911 0.047 1 180 44 41 LEU CB C 41.764 0.000 1 181 44 41 LEU N N 121.056 0.007 1 182 45 42 LYS H H 7.935 0.012 1 183 45 42 LYS C C 177.211 0.034 1 184 45 42 LYS CA C 57.527 0.000 1 185 45 42 LYS CB C 32.216 0.042 1 186 45 42 LYS N N 121.535 0.037 1 187 46 43 GLY H H 7.994 0.003 1 188 46 43 GLY CA C 45.444 0.000 1 189 46 43 GLY N N 109.718 0.024 1 190 48 45 ASN C C 176.260 0.000 1 191 48 45 ASN CA C 55.509 0.000 1 192 48 45 ASN CB C 37.960 0.000 1 193 49 46 THR H H 7.725 0.003 1 194 49 46 THR C C 175.384 0.000 1 195 49 46 THR CA C 62.522 0.027 1 196 49 46 THR CB C 69.655 0.064 1 197 49 46 THR N N 113.480 0.017 1 198 50 47 LEU H H 7.668 0.004 1 199 50 47 LEU C C 177.854 0.005 1 200 50 47 LEU CA C 58.606 0.037 1 201 50 47 LEU CB C 42.117 0.033 1 202 50 47 LEU N N 123.989 0.029 1 203 51 48 ASP H H 8.311 0.006 1 204 51 48 ASP C C 178.739 0.008 1 205 51 48 ASP CA C 58.646 0.012 1 206 51 48 ASP CB C 40.273 0.018 1 207 51 48 ASP N N 119.746 0.032 1 208 52 49 ASP H H 7.925 0.003 1 209 52 49 ASP C C 178.934 0.000 1 210 52 49 ASP CA C 57.348 0.008 1 211 52 49 ASP CB C 40.512 0.022 1 212 52 49 ASP N N 121.830 0.022 1 213 53 50 LEU H H 7.959 0.001 1 214 53 50 LEU C C 178.602 0.000 1 215 53 50 LEU CA C 57.582 0.011 1 216 53 50 LEU CB C 42.825 0.009 1 217 53 50 LEU N N 122.975 0.008 1 218 54 51 PHE H H 8.960 0.002 1 219 54 51 PHE C C 176.677 0.004 1 220 54 51 PHE CA C 62.731 0.053 1 221 54 51 PHE CB C 39.790 0.017 1 222 54 51 PHE N N 121.352 0.004 1 223 55 52 GLN H H 7.699 0.002 1 224 55 52 GLN C C 177.867 0.004 1 225 55 52 GLN CA C 58.675 0.018 1 226 55 52 GLN CB C 28.628 0.010 1 227 55 52 GLN N N 116.726 0.010 1 228 56 53 GLU H H 7.405 0.003 1 229 56 53 GLU C C 177.759 0.016 1 230 56 53 GLU CA C 58.622 0.015 1 231 56 53 GLU CB C 29.904 0.003 1 232 56 53 GLU N N 119.170 0.014 1 233 57 54 LEU H H 7.471 0.001 1 234 57 54 LEU C C 177.270 0.006 1 235 57 54 LEU CA C 55.512 0.016 1 236 57 54 LEU CB C 42.812 0.010 1 237 57 54 LEU N N 119.631 0.078 1 238 58 55 ASP H H 7.657 0.002 1 239 58 55 ASP C C 178.544 0.067 1 240 58 55 ASP CA C 52.437 0.002 1 241 58 55 ASP CB C 39.490 0.012 1 242 58 55 ASP N N 119.529 0.011 1 243 59 56 LYS H H 8.062 0.007 1 244 59 56 LYS C C 177.689 0.011 1 245 59 56 LYS CA C 59.050 0.082 1 246 59 56 LYS CB C 32.019 0.002 1 247 59 56 LYS N N 127.374 0.071 1 248 60 57 ASN H H 7.807 0.004 1 249 60 57 ASN C C 176.593 0.003 1 250 60 57 ASN CA C 51.889 0.004 1 251 60 57 ASN CB C 36.732 0.006 1 252 60 57 ASN N N 114.220 0.031 1 253 61 58 GLY H H 7.704 0.002 1 254 61 58 GLY C C 174.406 0.002 1 255 61 58 GLY CA C 47.775 0.018 1 256 61 58 GLY N N 110.213 0.050 1 257 62 59 ASP H H 8.288 0.002 1 258 62 59 ASP C C 177.256 0.020 1 259 62 59 ASP CA C 52.988 0.024 1 260 62 59 ASP CB C 40.800 0.000 1 261 62 59 ASP N N 119.715 0.008 1 262 63 60 GLY H H 10.571 0.002 1 263 63 60 GLY C C 173.990 0.001 1 264 63 60 GLY CA C 45.927 0.008 1 265 63 60 GLY N N 115.265 0.003 1 266 64 61 GLU H H 7.992 0.001 1 267 64 61 GLU C C 175.434 0.029 1 268 64 61 GLU CA C 54.454 0.045 1 269 64 61 GLU CB C 33.454 0.018 1 270 64 61 GLU N N 120.494 0.008 1 271 65 62 VAL H H 9.504 0.004 1 272 65 62 VAL C C 175.081 0.036 1 273 65 62 VAL CA C 59.142 0.016 1 274 65 62 VAL CB C 35.617 0.034 1 275 65 62 VAL N N 119.842 0.021 1 276 66 63 SER H H 8.496 0.003 1 277 66 63 SER C C 175.402 0.067 1 278 66 63 SER CA C 56.481 0.032 1 279 66 63 SER CB C 66.504 0.078 1 280 66 63 SER N N 118.082 0.028 1 281 67 64 PHE H H 9.336 0.003 1 282 67 64 PHE C C 177.104 0.026 1 283 67 64 PHE CA C 61.260 0.003 1 284 67 64 PHE CB C 38.404 0.018 1 285 67 64 PHE N N 123.878 0.009 1 286 68 65 GLU H H 8.543 0.002 1 287 68 65 GLU C C 179.572 0.000 1 288 68 65 GLU CA C 60.246 0.023 1 289 68 65 GLU CB C 29.066 0.005 1 290 68 65 GLU N N 120.133 0.022 1 291 69 66 GLU H H 7.163 0.002 1 292 69 66 GLU C C 178.136 0.002 1 293 69 66 GLU CA C 58.946 0.021 1 294 69 66 GLU CB C 29.541 0.094 1 295 69 66 GLU N N 121.550 0.012 1 296 70 67 PHE H H 8.691 0.001 1 297 70 67 PHE C C 175.643 0.012 1 298 70 67 PHE CA C 60.711 0.020 1 299 70 67 PHE CB C 39.510 0.009 1 300 70 67 PHE N N 122.409 0.007 1 301 71 68 GLN H H 8.215 0.002 1 302 71 68 GLN C C 178.296 0.007 1 303 71 68 GLN CA C 59.949 0.014 1 304 71 68 GLN CB C 29.430 0.024 1 305 71 68 GLN N N 119.400 0.015 1 306 72 69 VAL H H 6.960 0.012 1 307 72 69 VAL C C 177.340 0.002 1 308 72 69 VAL CA C 66.480 0.047 1 309 72 69 VAL CB C 31.429 0.018 1 310 72 69 VAL N N 121.175 0.044 1 311 73 70 LEU H H 7.833 0.002 1 312 73 70 LEU C C 178.304 0.007 1 313 73 70 LEU CA C 59.954 0.013 1 314 73 70 LEU CB C 41.836 0.017 1 315 73 70 LEU N N 123.901 0.009 1 316 74 71 VAL H H 8.016 0.002 1 317 74 71 VAL C C 178.195 0.034 1 318 74 71 VAL CA C 66.420 0.015 1 319 74 71 VAL CB C 31.208 0.012 1 320 74 71 VAL N N 118.077 0.008 1 321 75 72 LYS H H 7.328 0.003 1 322 75 72 LYS C C 179.079 0.002 1 323 75 72 LYS CA C 59.654 0.001 1 324 75 72 LYS CB C 32.018 0.014 1 325 75 72 LYS N N 122.889 0.018 1 326 76 73 LYS H H 8.123 0.002 1 327 76 73 LYS C C 179.758 0.015 1 328 76 73 LYS CA C 59.381 0.059 1 329 76 73 LYS CB C 32.744 0.032 1 330 76 73 LYS N N 120.238 0.022 1 331 77 74 ILE H H 8.127 0.005 1 332 77 74 ILE C C 176.589 0.030 1 333 77 74 ILE CA C 63.783 0.028 1 334 77 74 ILE CB C 38.118 0.014 1 335 77 74 ILE N N 117.668 0.029 1 336 78 75 SER H H 7.511 0.001 1 337 78 75 SER C C 174.172 0.014 1 338 78 75 SER CA C 59.879 0.019 1 339 78 75 SER CB C 63.832 0.007 1 340 78 75 SER N N 116.824 0.025 1 341 79 76 GLN H H 7.525 0.006 1 342 79 76 GLN C C 175.030 0.033 1 343 79 76 GLN CA C 56.022 0.027 1 344 79 76 GLN CB C 28.990 0.035 1 345 79 76 GLN N N 122.147 0.023 1 346 80 77 CYS H H 7.613 0.004 1 347 80 77 CYS C C 178.617 0.000 1 348 80 77 CYS CA C 60.222 0.000 1 349 80 77 CYS CB C 29.084 0.000 1 350 80 77 CYS N N 125.616 0.019 1 stop_ save_