data_19370 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; calbindin D9k(P47M+C80) calcium bound form ; _BMRB_accession_number 19370 _BMRB_flat_file_name bmr19370.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" 218 "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' 19371 'calbindin D9k magnesium 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 calcium bound-form' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'calbindin D9k' $calbindin_D9k_calcium_bound-form 'calcium ion' $entity_CA 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_calcium_bound-form _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common calbindin_D9k_calcium_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 19371 calbindin_D9k_magnesium_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_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common '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 $calbindin_D9k_calcium_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_calcium_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_calcium_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_ ####################### # 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 . mM 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 C C 176.373 0.000 1 2 4 1 LYS CA C 56.563 0.009 1 3 4 1 LYS CB C 33.144 0.098 1 4 5 2 LYS H H 8.347 0.004 1 5 5 2 LYS C C 175.917 0.018 1 6 5 2 LYS CA C 55.275 0.018 1 7 5 2 LYS CB C 34.553 0.003 1 8 5 2 LYS N N 124.133 0.048 1 9 6 3 SER H H 8.795 0.016 1 10 6 3 SER C C 173.220 0.000 1 11 6 3 SER CA C 56.614 0.000 1 12 6 3 SER CB C 63.249 0.000 1 13 6 3 SER N N 121.488 0.057 1 14 7 4 PRO C C 179.514 0.048 1 15 7 4 PRO CA C 66.169 0.000 1 16 7 4 PRO CB C 31.922 0.000 1 17 8 5 GLU H H 8.636 0.005 1 18 8 5 GLU C C 179.156 0.016 1 19 8 5 GLU CA C 60.187 0.001 1 20 8 5 GLU CB C 29.128 0.003 1 21 8 5 GLU N N 119.463 0.032 1 22 9 6 GLU H H 7.853 0.005 1 23 9 6 GLU C C 179.441 0.008 1 24 9 6 GLU CA C 59.132 0.003 1 25 9 6 GLU CB C 30.150 0.008 1 26 9 6 GLU N N 123.214 0.043 1 27 10 7 LEU H H 8.440 0.008 1 28 10 7 LEU C C 178.636 0.014 1 29 10 7 LEU CA C 58.299 0.020 1 30 10 7 LEU CB C 42.138 0.042 1 31 10 7 LEU N N 121.406 0.046 1 32 11 8 LYS H H 8.071 0.007 1 33 11 8 LYS C C 177.591 0.004 1 34 11 8 LYS CA C 59.941 0.011 1 35 11 8 LYS CB C 32.256 0.002 1 36 11 8 LYS N N 121.986 0.067 1 37 12 9 ARG H H 7.594 0.003 1 38 12 9 ARG C C 179.933 0.003 1 39 12 9 ARG CA C 59.515 0.086 1 40 12 9 ARG CB C 30.231 0.036 1 41 12 9 ARG N N 119.903 0.021 1 42 13 10 ILE H H 8.176 0.005 1 43 13 10 ILE C C 176.745 0.003 1 44 13 10 ILE CA C 65.876 0.006 1 45 13 10 ILE CB C 38.750 0.007 1 46 13 10 ILE N N 121.939 0.014 1 47 14 11 PHE H H 8.385 0.002 1 48 14 11 PHE C C 176.543 0.096 1 49 14 11 PHE CA C 63.046 0.003 1 50 14 11 PHE CB C 39.660 0.000 1 51 14 11 PHE N N 122.097 0.012 1 52 15 12 GLU H H 8.479 0.002 1 53 15 12 GLU C C 179.180 0.018 1 54 15 12 GLU CA C 59.139 0.016 1 55 15 12 GLU CB C 29.918 0.001 1 56 15 12 GLU N N 117.560 0.007 1 57 16 13 LYS H H 7.691 0.003 1 58 16 13 LYS C C 178.009 0.002 1 59 16 13 LYS CA C 58.962 0.053 1 60 16 13 LYS CB C 32.307 0.004 1 61 16 13 LYS N N 120.910 0.009 1 62 17 14 TYR H H 7.179 0.003 1 63 17 14 TYR C C 176.196 0.002 1 64 17 14 TYR CA C 61.510 0.014 1 65 17 14 TYR CB C 39.222 0.021 1 66 17 14 TYR N N 116.842 0.008 1 67 18 15 ALA H H 8.305 0.001 1 68 18 15 ALA C C 178.982 0.012 1 69 18 15 ALA CA C 54.233 0.011 1 70 18 15 ALA CB C 17.755 0.000 1 71 18 15 ALA N N 121.210 0.005 1 72 19 16 ALA H H 6.826 0.002 1 73 19 16 ALA C C 177.644 0.005 1 74 19 16 ALA CA C 52.600 0.073 1 75 19 16 ALA CB C 18.999 0.031 1 76 19 16 ALA N N 118.817 0.010 1 77 20 17 LYS H H 7.156 0.003 1 78 20 17 LYS C C 177.229 0.011 1 79 20 17 LYS CA C 60.329 0.064 1 80 20 17 LYS CB C 32.746 0.010 1 81 20 17 LYS N N 122.104 0.025 1 82 21 18 GLU H H 9.661 0.002 1 83 21 18 GLU C C 176.144 0.000 1 84 21 18 GLU CA C 54.233 0.013 1 85 21 18 GLU CB C 33.213 0.047 1 86 21 18 GLU N N 118.122 0.004 1 87 22 19 GLY H H 8.871 0.004 1 88 22 19 GLY C C 173.991 0.000 1 89 22 19 GLY CA C 46.063 0.033 1 90 22 19 GLY N N 114.913 0.016 1 91 23 20 ASP H H 8.355 0.002 1 92 23 20 ASP CA C 52.398 0.000 1 93 23 20 ASP CB C 41.316 0.000 1 94 23 20 ASP N N 129.973 0.028 1 95 24 21 PRO C C 174.493 0.000 1 96 24 21 PRO CA C 64.235 0.087 1 97 24 21 PRO CB C 31.460 0.005 1 98 25 22 ASP H H 8.712 0.001 1 99 25 22 ASP C C 175.099 0.007 1 100 25 22 ASP CA C 53.468 0.002 1 101 25 22 ASP CB C 42.639 0.012 1 102 25 22 ASP N N 118.131 0.007 1 103 26 23 GLN H H 7.138 0.005 1 104 26 23 GLN C C 174.310 0.031 1 105 26 23 GLN CA C 55.032 0.000 1 106 26 23 GLN CB C 35.884 0.016 1 107 26 23 GLN N N 116.049 0.026 1 108 27 24 LEU H H 9.499 0.005 1 109 27 24 LEU C C 176.628 0.001 1 110 27 24 LEU CA C 53.212 0.009 1 111 27 24 LEU CB C 44.436 0.010 1 112 27 24 LEU N N 127.490 0.035 1 113 28 25 SER H H 10.059 0.002 1 114 28 25 SER C C 175.331 0.009 1 115 28 25 SER CA C 56.430 0.038 1 116 28 25 SER CB C 65.732 0.082 1 117 28 25 SER N N 123.166 0.007 1 118 29 26 LYS H H 8.647 0.003 1 119 29 26 LYS C C 178.215 0.005 1 120 29 26 LYS CA C 61.270 0.009 1 121 29 26 LYS CB C 31.169 0.017 1 122 29 26 LYS N N 123.565 0.072 1 123 30 27 ASP H H 7.869 0.003 1 124 30 27 ASP C C 179.307 0.015 1 125 30 27 ASP CA C 57.535 0.069 1 126 30 27 ASP CB C 41.004 0.018 1 127 30 27 ASP N N 118.862 0.052 1 128 31 28 GLU H H 7.737 0.008 1 129 31 28 GLU C C 178.793 0.008 1 130 31 28 GLU CA C 59.529 0.078 1 131 31 28 GLU CB C 30.692 0.002 1 132 31 28 GLU N N 122.219 0.043 1 133 32 29 LEU H H 8.684 0.010 1 134 32 29 LEU C C 177.717 0.000 1 135 32 29 LEU CA C 57.922 0.017 1 136 32 29 LEU CB C 41.050 0.004 1 137 32 29 LEU N N 121.060 0.011 1 138 33 30 LYS H H 8.122 0.002 1 139 33 30 LYS C C 177.713 0.029 1 140 33 30 LYS CA C 60.708 0.024 1 141 33 30 LYS CB C 32.044 0.011 1 142 33 30 LYS N N 121.042 0.041 1 143 34 31 LEU H H 7.446 0.005 1 144 34 31 LEU C C 178.250 0.017 1 145 34 31 LEU CA C 57.788 0.069 1 146 34 31 LEU CB C 42.055 0.016 1 147 34 31 LEU N N 119.678 0.010 1 148 35 32 LEU H H 7.816 0.002 1 149 35 32 LEU C C 179.037 0.009 1 150 35 32 LEU CA C 58.889 0.000 1 151 35 32 LEU CB C 42.580 0.028 1 152 35 32 LEU N N 123.471 0.004 1 153 36 33 ILE H H 8.658 0.005 1 154 36 33 ILE C C 177.922 0.003 1 155 36 33 ILE CA C 65.505 0.091 1 156 36 33 ILE CB C 37.395 0.025 1 157 36 33 ILE N N 121.171 0.025 1 158 37 34 GLN H H 8.187 0.002 1 159 37 34 GLN C C 177.150 0.004 1 160 37 34 GLN CA C 59.387 0.035 1 161 37 34 GLN CB C 28.827 0.000 1 162 37 34 GLN N N 117.559 0.002 1 163 38 35 ALA H H 7.624 0.003 1 164 38 35 ALA C C 179.757 0.014 1 165 38 35 ALA CA C 54.203 0.035 1 166 38 35 ALA CB C 20.724 0.093 1 167 38 35 ALA N N 118.290 0.005 1 168 39 36 GLU H H 8.131 0.002 1 169 39 36 GLU C C 176.753 0.009 1 170 39 36 GLU CA C 56.218 0.046 1 171 39 36 GLU CB C 30.965 0.005 1 172 39 36 GLU N N 114.482 0.006 1 173 40 37 PHE H H 8.199 0.002 1 174 40 37 PHE C C 173.179 0.000 1 175 40 37 PHE CA C 54.915 0.000 1 176 40 37 PHE CB C 41.443 0.000 1 177 40 37 PHE N N 117.756 0.024 1 178 41 38 PRO CA C 65.424 0.000 1 179 41 38 PRO CB C 31.217 0.000 1 180 42 39 SER H H 8.311 0.003 1 181 42 39 SER CA C 60.661 0.043 1 182 42 39 SER CB C 62.550 0.009 1 183 42 39 SER N N 116.370 0.043 1 184 43 40 LEU H H 7.961 0.008 1 185 43 40 LEU C C 177.905 0.002 1 186 43 40 LEU CA C 57.098 0.001 1 187 43 40 LEU CB C 42.594 0.014 1 188 43 40 LEU N N 123.582 0.046 1 189 44 41 LEU H H 7.396 0.002 1 190 44 41 LEU C C 176.798 0.007 1 191 44 41 LEU CA C 54.692 0.052 1 192 44 41 LEU CB C 41.237 0.038 1 193 44 41 LEU N N 117.951 0.012 1 194 45 42 LYS H H 7.405 0.002 1 195 45 42 LYS C C 176.733 0.000 1 196 45 42 LYS CA C 56.480 0.000 1 197 45 42 LYS CB C 32.936 0.000 1 198 45 42 LYS N N 122.020 0.017 1 199 48 45 ASN C C 175.317 0.000 1 200 48 45 ASN CA C 53.982 0.000 1 201 48 45 ASN CB C 39.474 0.000 1 202 49 46 THR H H 8.090 0.001 1 203 49 46 THR C C 175.236 0.000 1 204 49 46 THR CA C 61.527 0.000 1 205 49 46 THR CB C 71.224 0.000 1 206 49 46 THR N N 113.603 0.010 1 207 50 47 LEU C C 178.360 0.000 1 208 50 47 LEU CA C 57.336 0.000 1 209 50 47 LEU CB C 41.248 0.000 1 210 51 48 ASP H H 8.079 0.001 1 211 51 48 ASP C C 178.542 0.003 1 212 51 48 ASP CA C 58.256 0.053 1 213 51 48 ASP CB C 40.543 0.009 1 214 51 48 ASP N N 120.108 0.006 1 215 52 49 ASP H H 7.730 0.002 1 216 52 49 ASP C C 178.858 0.002 1 217 52 49 ASP CA C 57.387 0.029 1 218 52 49 ASP CB C 40.536 0.013 1 219 52 49 ASP N N 121.590 0.024 1 220 53 50 LEU H H 8.011 0.001 1 221 53 50 LEU C C 178.164 0.002 1 222 53 50 LEU CA C 57.646 0.009 1 223 53 50 LEU CB C 42.079 0.000 1 224 53 50 LEU N N 123.904 0.046 1 225 54 51 PHE H H 8.818 0.002 1 226 54 51 PHE C C 176.290 0.005 1 227 54 51 PHE CA C 63.473 0.072 1 228 54 51 PHE CB C 39.733 0.007 1 229 54 51 PHE N N 121.076 0.009 1 230 55 52 GLN H H 7.793 0.002 1 231 55 52 GLN C C 177.889 0.000 1 232 55 52 GLN CA C 58.659 0.016 1 233 55 52 GLN CB C 28.625 0.012 1 234 55 52 GLN N N 116.713 0.005 1 235 56 53 GLU H H 7.615 0.002 1 236 56 53 GLU C C 178.097 0.010 1 237 56 53 GLU CA C 58.664 0.016 1 238 56 53 GLU CB C 29.616 0.032 1 239 56 53 GLU N N 120.344 0.008 1 240 57 54 LEU H H 7.802 0.007 1 241 57 54 LEU C C 179.161 0.010 1 242 57 54 LEU CA C 55.795 0.015 1 243 57 54 LEU CB C 43.424 0.027 1 244 57 54 LEU N N 117.539 0.055 1 245 58 55 ASP H H 7.842 0.002 1 246 58 55 ASP C C 177.090 0.002 1 247 58 55 ASP CA C 52.983 0.032 1 248 58 55 ASP CB C 38.210 0.003 1 249 58 55 ASP N N 119.486 0.024 1 250 59 56 LYS H H 8.013 0.001 1 251 59 56 LYS C C 178.123 0.006 1 252 59 56 LYS CA C 58.417 0.023 1 253 59 56 LYS CB C 33.092 0.023 1 254 59 56 LYS N N 128.680 0.003 1 255 60 57 ASN H H 7.916 0.001 1 256 60 57 ASN C C 176.346 0.017 1 257 60 57 ASN CA C 51.931 0.005 1 258 60 57 ASN CB C 37.034 0.052 1 259 60 57 ASN N N 114.152 0.013 1 260 61 58 GLY H H 7.532 0.002 1 261 61 58 GLY C C 174.843 0.010 1 262 61 58 GLY CA C 47.771 0.016 1 263 61 58 GLY N N 110.963 0.005 1 264 62 59 ASP H H 8.163 0.007 1 265 62 59 ASP C C 177.615 0.028 1 266 62 59 ASP CA C 53.225 0.014 1 267 62 59 ASP CB C 40.539 0.000 1 268 62 59 ASP N N 120.699 0.065 1 269 63 60 GLY H H 10.393 0.004 1 270 63 60 GLY C C 172.831 0.028 1 271 63 60 GLY CA C 46.018 0.036 1 272 63 60 GLY N N 114.991 0.011 1 273 64 61 GLU H H 7.728 0.002 1 274 64 61 GLU C C 175.968 0.009 1 275 64 61 GLU CA C 54.011 0.007 1 276 64 61 GLU CB C 34.715 0.087 1 277 64 61 GLU N N 120.210 0.012 1 278 65 62 VAL H H 10.259 0.003 1 279 65 62 VAL C C 175.619 0.015 1 280 65 62 VAL CA C 61.400 0.027 1 281 65 62 VAL CB C 33.425 0.024 1 282 65 62 VAL N N 128.301 0.024 1 283 66 63 SER H H 9.445 0.002 1 284 66 63 SER C C 175.117 0.001 1 285 66 63 SER CA C 57.359 0.004 1 286 66 63 SER CB C 66.279 0.098 1 287 66 63 SER N N 128.410 0.004 1 288 67 64 PHE H H 9.539 0.001 1 289 67 64 PHE C C 177.658 0.012 1 290 67 64 PHE CA C 61.979 0.014 1 291 67 64 PHE CB C 38.169 0.002 1 292 67 64 PHE N N 124.976 0.007 1 293 68 65 GLU H H 8.330 0.003 1 294 68 65 GLU C C 180.366 0.012 1 295 68 65 GLU CA C 59.921 0.000 1 296 68 65 GLU CB C 29.419 0.000 1 297 68 65 GLU N N 120.114 0.012 1 298 69 66 GLU H H 7.881 0.002 1 299 69 66 GLU C C 179.530 0.015 1 300 69 66 GLU CA C 58.919 0.041 1 301 69 66 GLU CB C 29.881 0.021 1 302 69 66 GLU N N 123.079 0.018 1 303 70 67 PHE H H 8.838 0.006 1 304 70 67 PHE C C 175.955 0.015 1 305 70 67 PHE CA C 60.181 0.015 1 306 70 67 PHE CB C 40.229 0.021 1 307 70 67 PHE N N 121.631 0.009 1 308 71 68 GLN H H 7.535 0.001 1 309 71 68 GLN C C 177.534 0.008 1 310 71 68 GLN CA C 58.093 0.023 1 311 71 68 GLN CB C 27.866 0.000 1 312 71 68 GLN N N 117.375 0.017 1 313 72 69 VAL H H 7.076 0.008 1 314 72 69 VAL C C 177.856 0.011 1 315 72 69 VAL CA C 65.825 0.049 1 316 72 69 VAL CB C 31.981 0.006 1 317 72 69 VAL N N 119.677 0.040 1 318 73 70 LEU H H 7.119 0.002 1 319 73 70 LEU C C 177.802 0.000 1 320 73 70 LEU CA C 57.166 0.047 1 321 73 70 LEU CB C 41.336 0.000 1 322 73 70 LEU N N 122.403 0.008 1 323 74 71 VAL H H 6.931 0.003 1 324 74 71 VAL C C 177.799 0.036 1 325 74 71 VAL CA C 66.269 0.056 1 326 74 71 VAL CB C 31.289 0.020 1 327 74 71 VAL N N 118.371 0.019 1 328 75 72 LYS H H 7.432 0.006 1 329 75 72 LYS C C 178.324 0.008 1 330 75 72 LYS CA C 58.950 0.034 1 331 75 72 LYS CB C 32.227 0.003 1 332 75 72 LYS N N 120.625 0.020 1 333 76 73 LYS H H 7.371 0.003 1 334 76 73 LYS C C 178.683 0.000 1 335 76 73 LYS CA C 58.638 0.007 1 336 76 73 LYS CB C 33.023 0.018 1 337 76 73 LYS N N 119.704 0.013 1 338 77 74 ILE H H 7.612 0.011 1 339 77 74 ILE C C 176.909 0.018 1 340 77 74 ILE CA C 62.920 0.094 1 341 77 74 ILE CB C 38.302 0.052 1 342 77 74 ILE N N 117.172 0.094 1 343 78 75 SER H H 7.735 0.009 1 344 78 75 SER CA C 59.639 0.000 1 345 78 75 SER CB C 63.830 0.012 1 346 78 75 SER N N 117.637 0.097 1 347 79 76 GLN H H 7.718 0.004 1 348 79 76 GLN C C 174.991 0.000 1 349 79 76 GLN CA C 55.946 0.075 1 350 79 76 GLN CB C 29.322 0.047 1 351 79 76 GLN N N 122.226 0.034 1 352 80 77 CYS H H 7.686 0.005 1 353 80 77 CYS C C 178.603 0.000 1 354 80 77 CYS CA C 59.997 0.000 1 355 80 77 CYS CB C 29.203 0.000 1 356 80 77 CYS N N 125.617 0.029 1 stop_ save_