data_19369 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; calbindin D9k(P47M+C80) Apo form ; _BMRB_accession_number 19369 _BMRB_flat_file_name bmr19369.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" 71 "13C chemical shifts" 219 "15N chemical shifts" 71 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-13 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19370 'calbindin D9k calcium bound-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 Apo-form' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'calbindin D9k Apo-form' $calbindin_D9k_Apo-form 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_Apo-form _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common calbindin_D9k_Apo-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 76 _Mol_residue_sequence ; KSPEELKRIFEKYAAKEGDP DQLSKDELKLLIQAEFPSLL KGMNTLDDLFQELDKNGDGE VSFEEFQVLVKKISQC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 5 LYS 2 6 SER 3 7 PRO 4 8 GLU 5 9 GLU 6 10 LEU 7 11 LYS 8 12 ARG 9 13 ILE 10 14 PHE 11 15 GLU 12 16 LYS 13 17 TYR 14 18 ALA 15 19 ALA 16 20 LYS 17 21 GLU 18 22 GLY 19 23 ASP 20 24 PRO 21 25 ASP 22 26 GLN 23 27 LEU 24 28 SER 25 29 LYS 26 30 ASP 27 31 GLU 28 32 LEU 29 33 LYS 30 34 LEU 31 35 LEU 32 36 ILE 33 37 GLN 34 38 ALA 35 39 GLU 36 40 PHE 37 41 PRO 38 42 SER 39 43 LEU 40 44 LEU 41 45 LYS 42 46 GLY 43 47 MET 44 48 ASN 45 49 THR 46 50 LEU 47 51 ASP 48 52 ASP 49 53 LEU 50 54 PHE 51 55 GLN 52 56 GLU 53 57 LEU 54 58 ASP 55 59 LYS 56 60 ASN 57 61 GLY 58 62 ASP 59 63 GLY 60 64 GLU 61 65 VAL 62 66 SER 63 67 PHE 64 68 GLU 65 69 GLU 66 70 PHE 67 71 GLN 68 72 VAL 69 73 LEU 70 74 VAL 71 75 LYS 72 76 LYS 73 77 ILE 74 78 SER 75 79 GLN 76 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 19370 calbindin_D9k_calcium_bound-form 100.00 77 100.00 100.00 1.25e-44 BMRB 19371 calbindin_D9k_magnesium_bound-form 100.00 77 100.00 100.00 1.25e-44 DBJ BAI46392 "S100 calcium binding protein G [synthetic construct]" 98.68 79 98.67 98.67 5.48e-42 EMBL CAA46699 "calbindin-D9k [Homo sapiens]" 98.68 79 98.67 98.67 5.48e-42 GB AAA35637 "calbindin D-9k, partial [Homo sapiens]" 97.37 79 98.65 98.65 2.59e-41 GB AAA35638 "calbindin D-9k [Homo sapiens]" 98.68 79 98.67 98.67 5.48e-42 GB AAI11918 "S100G protein, partial [synthetic construct]" 98.68 79 98.67 98.67 5.48e-42 GB AAI12175 "S100 calcium binding protein G [Homo sapiens]" 98.68 79 98.67 98.67 5.48e-42 GB EAW98916 "S100 calcium binding protein G [Homo sapiens]" 98.68 79 98.67 98.67 5.48e-42 REF NP_004048 "protein S100-G [Homo sapiens]" 98.68 79 98.67 98.67 5.48e-42 REF XP_001102900 "PREDICTED: protein S100-G [Macaca mulatta]" 98.68 79 97.33 98.67 1.85e-41 REF XP_001139782 "PREDICTED: protein S100-G [Pan troglodytes]" 98.68 79 98.67 98.67 5.48e-42 REF XP_002831466 "PREDICTED: protein S100-G [Pongo abelii]" 98.68 79 98.67 98.67 5.48e-42 REF XP_003261140 "PREDICTED: protein S100-G [Nomascus leucogenys]" 98.68 79 97.33 97.33 5.26e-41 SP P29377 "RecName: Full=Protein S100-G; AltName: Full=Calbindin-D9k; AltName: Full=S100 calcium-binding protein G; AltName: Full=Vitamin " 98.68 79 98.67 98.67 5.48e-42 stop_ 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_Apo-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_Apo-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_Apo-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_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_ 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_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 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_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample save_ save_3D_CBCANH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $sample save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _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 CBCA(CO)NH' '3D CBCANH' '3D HN(CA)CO' 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 Apo-form' _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 5 1 LYS H H 8.337 0.004 1 2 5 1 LYS C C 176.124 0.018 1 3 5 1 LYS CA C 55.306 0.004 1 4 5 1 LYS CB C 34.314 0.015 1 5 5 1 LYS N N 124.106 0.030 1 6 6 2 SER H H 8.841 0.004 1 7 6 2 SER C C 173.102 0.000 1 8 6 2 SER CA C 56.793 0.000 1 9 6 2 SER CB C 63.285 0.000 1 10 6 2 SER N N 121.919 0.009 1 11 7 3 PRO C C 179.171 0.000 1 12 7 3 PRO CA C 66.212 0.000 1 13 7 3 PRO CB C 31.900 0.000 1 14 8 4 GLU H H 8.553 0.002 1 15 8 4 GLU C C 179.124 0.013 1 16 8 4 GLU CA C 60.168 0.036 1 17 8 4 GLU CB C 29.143 0.007 1 18 8 4 GLU N N 118.985 0.006 1 19 9 5 GLU H H 7.838 0.001 1 20 9 5 GLU C C 179.497 0.010 1 21 9 5 GLU CA C 59.148 0.026 1 22 9 5 GLU CB C 30.177 0.007 1 23 9 5 GLU N N 123.183 0.007 1 24 10 6 LEU H H 8.540 0.003 1 25 10 6 LEU C C 178.829 0.005 1 26 10 6 LEU CA C 58.398 0.005 1 27 10 6 LEU CB C 42.056 0.005 1 28 10 6 LEU N N 120.806 0.008 1 29 11 7 LYS H H 8.205 0.002 1 30 11 7 LYS C C 177.693 0.004 1 31 11 7 LYS CA C 59.582 0.076 1 32 11 7 LYS CB C 31.992 0.004 1 33 11 7 LYS N N 122.090 0.015 1 34 12 8 ARG H H 7.580 0.001 1 35 12 8 ARG C C 179.877 0.000 1 36 12 8 ARG CA C 59.433 0.021 1 37 12 8 ARG CB C 30.420 0.014 1 38 12 8 ARG N N 119.970 0.015 1 39 13 9 ILE H H 8.008 0.001 1 40 13 9 ILE C C 176.768 0.000 1 41 13 9 ILE CA C 65.509 0.099 1 42 13 9 ILE CB C 38.895 0.035 1 43 13 9 ILE N N 121.232 0.006 1 44 14 10 PHE H H 8.504 0.002 1 45 14 10 PHE C C 176.961 0.007 1 46 14 10 PHE CA C 62.869 0.016 1 47 14 10 PHE CB C 40.140 0.048 1 48 14 10 PHE N N 121.811 0.023 1 49 15 11 GLU H H 8.707 0.002 1 50 15 11 GLU C C 178.935 0.007 1 51 15 11 GLU CA C 59.613 0.017 1 52 15 11 GLU CB C 29.896 0.022 1 53 15 11 GLU N N 118.250 0.007 1 54 16 12 LYS H H 7.547 0.008 1 55 16 12 LYS C C 177.919 0.021 1 56 16 12 LYS CA C 59.081 0.063 1 57 16 12 LYS CB C 32.289 0.004 1 58 16 12 LYS N N 120.520 0.049 1 59 17 13 TYR H H 7.274 0.003 1 60 17 13 TYR C C 178.155 0.009 1 61 17 13 TYR CA C 60.811 0.082 1 62 17 13 TYR CB C 39.775 0.008 1 63 17 13 TYR N N 117.655 0.010 1 64 18 14 ALA H H 8.897 0.003 1 65 18 14 ALA C C 178.020 0.028 1 66 18 14 ALA CA C 54.769 0.006 1 67 18 14 ALA CB C 19.022 0.013 1 68 18 14 ALA N N 126.576 0.004 1 69 19 15 ALA H H 7.133 0.002 1 70 19 15 ALA C C 178.787 0.005 1 71 19 15 ALA CA C 53.002 0.038 1 72 19 15 ALA CB C 19.030 0.000 1 73 19 15 ALA N N 116.131 0.009 1 74 20 16 LYS H H 7.021 0.001 1 75 20 16 LYS C C 176.467 0.006 1 76 20 16 LYS CA C 59.437 0.021 1 77 20 16 LYS CB C 33.054 0.022 1 78 20 16 LYS N N 117.824 0.009 1 79 21 17 GLU H H 7.586 0.002 1 80 21 17 GLU C C 174.982 0.027 1 81 21 17 GLU CA C 55.010 0.002 1 82 21 17 GLU CB C 32.762 0.000 1 83 21 17 GLU N N 116.683 0.013 1 84 22 18 GLY H H 8.373 0.002 1 85 22 18 GLY C C 174.356 0.028 1 86 22 18 GLY CA C 45.945 0.001 1 87 22 18 GLY N N 110.589 0.011 1 88 23 19 ASP H H 8.687 0.007 1 89 23 19 ASP C C 176.711 0.000 1 90 23 19 ASP CA C 52.163 0.000 1 91 23 19 ASP CB C 41.861 0.000 1 92 23 19 ASP N N 129.117 0.058 1 93 24 20 PRO C C 175.164 0.000 1 94 24 20 PRO CA C 64.034 0.000 1 95 24 20 PRO CB C 31.475 0.000 1 96 25 21 ASP H H 8.498 0.003 1 97 25 21 ASP C C 175.509 0.031 1 98 25 21 ASP CA C 53.483 0.005 1 99 25 21 ASP CB C 41.986 0.037 1 100 25 21 ASP N N 118.340 0.015 1 101 26 22 GLN H H 7.596 0.002 1 102 26 22 GLN C C 173.346 0.000 1 103 26 22 GLN CA C 54.460 0.000 1 104 26 22 GLN CB C 33.574 0.007 1 105 26 22 GLN N N 119.321 0.025 1 106 27 23 LEU H H 8.830 0.004 1 107 27 23 LEU C C 175.966 0.023 1 108 27 23 LEU CA C 52.973 0.037 1 109 27 23 LEU CB C 46.337 0.065 1 110 27 23 LEU N N 122.854 0.017 1 111 28 24 SER H H 8.628 0.013 1 112 28 24 SER C C 175.133 0.009 1 113 28 24 SER CA C 57.609 0.019 1 114 28 24 SER CB C 65.125 0.013 1 115 28 24 SER N N 122.291 0.025 1 116 29 25 LYS H H 8.541 0.003 1 117 29 25 LYS C C 178.152 0.036 1 118 29 25 LYS CA C 60.699 0.030 1 119 29 25 LYS CB C 31.954 0.014 1 120 29 25 LYS N N 123.546 0.024 1 121 30 26 ASP H H 8.220 0.006 1 122 30 26 ASP C C 179.207 0.009 1 123 30 26 ASP CA C 57.634 0.021 1 124 30 26 ASP CB C 40.557 0.024 1 125 30 26 ASP N N 118.787 0.027 1 126 31 27 GLU H H 7.618 0.002 1 127 31 27 GLU C C 178.485 0.008 1 128 31 27 GLU CA C 58.694 0.018 1 129 31 27 GLU CB C 30.043 0.039 1 130 31 27 GLU N N 122.477 0.006 1 131 32 28 LEU H H 8.479 0.002 1 132 32 28 LEU C C 177.969 0.001 1 133 32 28 LEU CA C 57.900 0.028 1 134 32 28 LEU CB C 41.075 0.000 1 135 32 28 LEU N N 122.949 0.068 1 136 33 29 LYS H H 7.761 0.006 1 137 33 29 LYS C C 178.403 0.004 1 138 33 29 LYS CA C 60.950 0.023 1 139 33 29 LYS CB C 32.296 0.014 1 140 33 29 LYS N N 119.661 0.059 1 141 34 30 LEU H H 7.064 0.002 1 142 34 30 LEU C C 178.862 0.014 1 143 34 30 LEU CA C 58.004 0.029 1 144 34 30 LEU CB C 41.336 0.024 1 145 34 30 LEU N N 120.700 0.017 1 146 35 31 LEU H H 8.159 0.003 1 147 35 31 LEU C C 179.459 0.000 1 148 35 31 LEU CA C 59.185 0.028 1 149 35 31 LEU CB C 42.294 0.031 1 150 35 31 LEU N N 124.436 0.008 1 151 36 32 ILE H H 8.473 0.003 1 152 36 32 ILE C C 177.400 0.008 1 153 36 32 ILE CA C 65.334 0.001 1 154 36 32 ILE CB C 37.170 0.006 1 155 36 32 ILE N N 121.786 0.026 1 156 37 33 GLN H H 7.634 0.001 1 157 37 33 GLN C C 176.913 0.007 1 158 37 33 GLN CA C 59.136 0.027 1 159 37 33 GLN CB C 29.384 0.021 1 160 37 33 GLN N N 117.711 0.005 1 161 38 34 ALA H H 7.891 0.002 1 162 38 34 ALA C C 180.117 0.000 1 163 38 34 ALA CA C 54.264 0.024 1 164 38 34 ALA CB C 20.197 0.096 1 165 38 34 ALA N N 119.646 0.016 1 166 39 35 GLU H H 8.581 0.002 1 167 39 35 GLU C C 176.747 0.028 1 168 39 35 GLU CA C 56.020 0.035 1 169 39 35 GLU CB C 30.200 0.007 1 170 39 35 GLU N N 114.752 0.002 1 171 40 36 PHE H H 8.131 0.005 1 172 40 36 PHE C C 173.455 0.000 1 173 40 36 PHE CA C 55.011 0.000 1 174 40 36 PHE CB C 40.031 0.000 1 175 40 36 PHE N N 118.746 0.024 1 176 41 37 PRO CA C 65.408 0.000 1 177 41 37 PRO CB C 31.206 0.000 1 178 42 38 SER H H 8.264 0.001 1 179 42 38 SER C C 175.781 0.000 1 180 42 38 SER CA C 60.476 0.020 1 181 42 38 SER CB C 62.555 0.005 1 182 42 38 SER N N 115.482 0.009 1 183 43 39 LEU H H 7.924 0.007 1 184 43 39 LEU C C 177.453 0.002 1 185 43 39 LEU CA C 55.828 0.028 1 186 43 39 LEU CB C 41.750 0.039 1 187 43 39 LEU N N 123.212 0.022 1 188 44 40 LEU H H 7.460 0.002 1 189 44 40 LEU C C 177.660 0.018 1 190 44 40 LEU CA C 55.799 0.008 1 191 44 40 LEU CB C 41.574 0.018 1 192 44 40 LEU N N 120.109 0.012 1 193 45 41 LYS H H 7.767 0.004 1 194 45 41 LYS C C 177.188 0.002 1 195 45 41 LYS CA C 57.286 0.012 1 196 45 41 LYS CB C 32.467 0.030 1 197 45 41 LYS N N 121.540 0.031 1 198 46 42 GLY H H 8.095 0.008 1 199 46 42 GLY CA C 45.371 0.072 1 200 46 42 GLY N N 110.393 0.080 1 201 48 44 ASN C C 175.746 0.000 1 202 48 44 ASN CA C 54.703 0.000 1 203 48 44 ASN CB C 38.725 0.000 1 204 49 45 THR H H 7.808 0.002 1 205 49 45 THR C C 175.335 0.031 1 206 49 45 THR CA C 62.552 0.023 1 207 49 45 THR CB C 70.056 0.019 1 208 49 45 THR N N 114.062 0.010 1 209 50 46 LEU H H 8.096 0.007 1 210 50 46 LEU C C 177.733 0.016 1 211 50 46 LEU CA C 57.573 0.018 1 212 50 46 LEU CB C 41.670 0.057 1 213 50 46 LEU N N 123.735 0.020 1 214 51 47 ASP H H 8.016 0.004 1 215 51 47 ASP C C 178.631 0.006 1 216 51 47 ASP CA C 57.883 0.003 1 217 51 47 ASP CB C 40.417 0.038 1 218 51 47 ASP N N 119.815 0.003 1 219 52 48 ASP H H 7.875 0.006 1 220 52 48 ASP C C 178.663 0.062 1 221 52 48 ASP CA C 57.246 0.054 1 222 52 48 ASP CB C 40.504 0.030 1 223 52 48 ASP N N 121.396 0.041 1 224 53 49 LEU H H 7.764 0.006 1 225 53 49 LEU C C 178.922 0.002 1 226 53 49 LEU CA C 57.580 0.007 1 227 53 49 LEU CB C 42.062 0.000 1 228 53 49 LEU N N 122.815 0.036 1 229 54 50 PHE H H 8.391 0.002 1 230 54 50 PHE C C 177.649 0.000 1 231 54 50 PHE CA C 60.441 0.008 1 232 54 50 PHE CB C 38.286 0.023 1 233 54 50 PHE N N 119.667 0.006 1 234 55 51 GLN H H 7.833 0.001 1 235 55 51 GLN C C 178.163 0.002 1 236 55 51 GLN CA C 58.906 0.003 1 237 55 51 GLN CB C 28.608 0.013 1 238 55 51 GLN N N 119.946 0.009 1 239 56 52 GLU H H 7.659 0.008 1 240 56 52 GLU C C 177.929 0.004 1 241 56 52 GLU CA C 58.397 0.025 1 242 56 52 GLU CB C 29.755 0.000 1 243 56 52 GLU N N 119.998 0.063 1 244 57 53 LEU H H 7.552 0.009 1 245 57 53 LEU C C 177.469 0.015 1 246 57 53 LEU CA C 55.847 0.011 1 247 57 53 LEU CB C 42.393 0.035 1 248 57 53 LEU N N 120.394 0.018 1 249 58 54 ASP H H 8.000 0.003 1 250 58 54 ASP C C 177.099 0.006 1 251 58 54 ASP CA C 55.023 0.000 1 252 58 54 ASP CB C 40.267 0.004 1 253 58 54 ASP N N 120.912 0.059 1 254 59 55 LYS H H 7.881 0.001 1 255 59 55 LYS C C 177.146 0.055 1 256 59 55 LYS CA C 57.350 0.002 1 257 59 55 LYS CB C 32.870 0.030 1 258 59 55 LYS N N 122.474 0.035 1 259 60 56 ASN H H 8.197 0.003 1 260 60 56 ASN C C 176.010 0.013 1 261 60 56 ASN CA C 53.352 0.013 1 262 60 56 ASN CB C 39.080 0.075 1 263 60 56 ASN N N 118.947 0.019 1 264 61 57 GLY H H 8.040 0.005 1 265 61 57 GLY C C 174.292 0.000 1 266 61 57 GLY CA C 46.193 0.025 1 267 61 57 GLY N N 111.086 0.054 1 268 62 58 ASP H H 8.304 0.006 1 269 62 58 ASP C C 176.962 0.050 1 270 62 58 ASP CA C 54.243 0.017 1 271 62 58 ASP CB C 41.337 0.019 1 272 62 58 ASP N N 122.255 0.030 1 273 63 59 GLY H H 8.858 0.002 1 274 63 59 GLY C C 173.429 0.019 1 275 63 59 GLY CA C 45.921 0.002 1 276 63 59 GLY N N 111.498 0.013 1 277 64 60 GLU H H 7.977 0.001 1 278 64 60 GLU C C 175.517 0.005 1 279 64 60 GLU CA C 55.501 0.019 1 280 64 60 GLU CB C 32.250 0.003 1 281 64 60 GLU N N 121.215 0.005 1 282 65 61 VAL H H 9.011 0.003 1 283 65 61 VAL C C 175.210 0.021 1 284 65 61 VAL CA C 60.670 0.017 1 285 65 61 VAL CB C 34.860 0.003 1 286 65 61 VAL N N 118.360 0.017 1 287 66 62 SER H H 8.667 0.003 1 288 66 62 SER C C 175.331 0.015 1 289 66 62 SER CA C 57.059 0.030 1 290 66 62 SER CB C 66.607 0.038 1 291 66 62 SER N N 121.658 0.053 1 292 67 63 PHE H H 9.315 0.002 1 293 67 63 PHE C C 177.258 0.003 1 294 67 63 PHE CA C 61.419 0.002 1 295 67 63 PHE CB C 38.402 0.010 1 296 67 63 PHE N N 124.322 0.003 1 297 68 64 GLU H H 8.519 0.001 1 298 68 64 GLU C C 179.402 0.011 1 299 68 64 GLU CA C 60.327 0.080 1 300 68 64 GLU CB C 29.044 0.026 1 301 68 64 GLU N N 120.090 0.009 1 302 69 65 GLU H H 7.349 0.003 1 303 69 65 GLU C C 178.798 0.076 1 304 69 65 GLU CA C 59.082 0.065 1 305 69 65 GLU CB C 30.250 0.078 1 306 69 65 GLU N N 120.627 0.011 1 307 70 66 PHE H H 8.610 0.010 1 308 70 66 PHE C C 175.712 0.003 1 309 70 66 PHE CA C 60.736 0.023 1 310 70 66 PHE CB C 39.470 0.009 1 311 70 66 PHE N N 123.331 0.107 1 312 71 67 GLN H H 8.035 0.003 1 313 71 67 GLN C C 178.123 0.000 1 314 71 67 GLN CA C 59.926 0.017 1 315 71 67 GLN CB C 29.421 0.025 1 316 71 67 GLN N N 118.789 0.022 1 317 72 68 VAL H H 7.055 0.003 1 318 72 68 VAL C C 177.962 0.072 1 319 72 68 VAL CA C 66.514 0.080 1 320 72 68 VAL CB C 31.727 0.003 1 321 72 68 VAL N N 120.974 0.019 1 322 73 69 LEU H H 7.738 0.011 1 323 73 69 LEU C C 178.481 0.038 1 324 73 69 LEU CA C 58.600 0.037 1 325 73 69 LEU CB C 41.706 0.089 1 326 73 69 LEU N N 122.987 0.033 1 327 74 70 VAL H H 7.937 0.008 1 328 74 70 VAL C C 178.383 0.000 1 329 74 70 VAL CA C 66.198 0.023 1 330 74 70 VAL CB C 31.140 0.019 1 331 74 70 VAL N N 117.985 0.038 1 332 75 71 LYS H H 7.427 0.001 1 333 75 71 LYS C C 178.729 0.002 1 334 75 71 LYS CA C 59.633 0.029 1 335 75 71 LYS CB C 32.010 0.015 1 336 75 71 LYS N N 122.912 0.004 1 337 76 72 LYS H H 7.792 0.008 1 338 76 72 LYS C C 179.284 0.007 1 339 76 72 LYS CA C 59.248 0.090 1 340 76 72 LYS CB C 32.731 0.045 1 341 76 72 LYS N N 120.289 0.032 1 342 77 73 ILE H H 7.876 0.014 1 343 77 73 ILE C C 176.520 0.000 1 344 77 73 ILE CA C 63.455 0.096 1 345 77 73 ILE CB C 38.164 0.002 1 346 77 73 ILE N N 116.310 0.077 1 347 78 74 SER H H 7.608 0.002 1 348 78 74 SER C C 174.087 0.029 1 349 78 74 SER CA C 59.569 0.051 1 350 78 74 SER CB C 63.879 0.017 1 351 78 74 SER N N 116.758 0.021 1 352 79 75 GLN H H 7.642 0.006 1 353 79 75 GLN C C 174.971 0.035 1 354 79 75 GLN CA C 56.088 0.034 1 355 79 75 GLN CB C 28.960 0.024 1 356 79 75 GLN N N 122.244 0.022 1 357 80 76 CYS H H 7.679 0.002 1 358 80 76 CYS C C 178.593 0.000 1 359 80 76 CYS CA C 60.034 0.000 1 360 80 76 CYS CB C 29.170 0.000 1 361 80 76 CYS N N 125.539 0.039 1 stop_ save_