data_25875 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone assignment of Calcium loaded C-terminus of Troponin C isoform 2 ; _BMRB_accession_number 25875 _BMRB_flat_file_name bmr25875.str _Entry_type original _Submission_date 2015-11-02 _Accession_date 2015-11-02 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'C-terminus of Isoform 2 of Troponin C from Lethocerus indicus' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sanfelice Domenico . . 2 Pastore Annalisa . . 3 Adrover Miguel . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 304 "13C chemical shifts" 205 "15N chemical shifts" 66 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-10-19 update BMRB 'update entry citation' 2016-07-22 update BMRB 'update entry citation' 2016-01-29 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25878 'Holo N-terminal TnC F2 backbone assignment' 25879 'Backbone assignment of Apo C-terminal F2-TnC' 25880 'Backbone assignment of N-terminal fragment of F2-TnC from Lethocerus' 25896 'Backbone Assignment of Apo Troponin C from Lethocerus Indicus' 25897 'Holo F2 TnC' stop_ _Original_release_date 2016-01-29 save_ ############################# # Citation for this entry # ############################# save_Cterm_Holo_F2_TnC _Saveframe_category entry_citation _Citation_full . _Citation_title ; Towards Understanding the Molecular Bases of Stretch Activation: A Structural comparison of the Two Troponin C Isoforms of Lethocerus ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27226601 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sanfelice Domenico . . 2 Pastore Annalisa . . 3 Bullard Belinda . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 291 _Journal_issue 31 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 16090 _Page_last 16099 _Year 2016 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_C-term_F2_TnC _Saveframe_category citation _Citation_full . _Citation_title ; The Two Troponin C isoforms of Lethocerus have different mechanical properties but similar structural and dynamical features ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sanfelice Domenico . . 2 Pastore Annalisa . . 3 Adrover Miguel . . 4 Bullard Belinda . . stop_ _Journal_abbreviation 'Not known' _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword 'Calcium bound' NMR 'Stretch activation' 'Troponin C' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'C-terminus F2 TnC' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'C-terminus F2 TnC' $Cterm_TnC_F2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Cterm_TnC_F2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Cterm_TnC_F2 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 71 _Mol_residue_sequence ; GMMEELREAFRLYDKDGNGY ITTEVLREILKELDDKITPE DLDMMIQEIDSDGSGTVDFD EFMEVMIGGDE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 88 GLY 2 89 MET 3 90 MET 4 91 GLU 5 92 GLU 6 93 LEU 7 94 ARG 8 95 GLU 9 96 ALA 10 97 PHE 11 98 ARG 12 99 LEU 13 100 TYR 14 101 ASP 15 102 LYS 16 103 ASP 17 104 GLY 18 105 ASN 19 106 GLY 20 107 TYR 21 108 ILE 22 109 THR 23 110 THR 24 111 GLU 25 112 VAL 26 113 LEU 27 114 ARG 28 115 GLU 29 116 ILE 30 117 LEU 31 118 LYS 32 119 GLU 33 120 LEU 34 121 ASP 35 122 ASP 36 123 LYS 37 124 ILE 38 125 THR 39 126 PRO 40 127 GLU 41 128 ASP 42 129 LEU 43 130 ASP 44 131 MET 45 132 MET 46 133 ILE 47 134 GLN 48 135 GLU 49 136 ILE 50 137 ASP 51 138 SER 52 139 ASP 53 140 GLY 54 141 SER 55 142 GLY 56 143 THR 57 144 VAL 58 145 ASP 59 146 PHE 60 147 ASP 61 148 GLU 62 149 PHE 63 150 MET 64 151 GLU 65 152 VAL 66 153 MET 67 154 ILE 68 155 GLY 69 156 GLY 70 157 ASP 71 158 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Cterm_TnC_F2 'Lethocerus Indicus' 212017 Eukaryota Metazoa Lethocerus Indicus 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 $Cterm_TnC_F2 'recombinant technology' . Escherichia coli . pet11a 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Cterm_TnC_F2 . mM 0.5 1.0 '[U-98% 13C; U-98% 15N]' D2O 10 % . . [U-2H] H2O 90 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . 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_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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' 0.1 . M pH 6.8 . pH pressure 1 . atm temperature 298.2 . 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 methanol C 13 'methyl carbon' ppm 54 internal direct . . . 1 water H 1 protons ppm 4.7 internal direct . . . 1 '[15N] ammonium sulfate' N 15 nitrogen ppm 124 internal direct . . . 1 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 CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HN(CO)CA' 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 'C-terminus F2 TnC' _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 88 1 GLY C C 170.896 0.000 . 2 88 1 GLY CA C 43.447 0.000 . 3 89 2 MET H H 9.003 0.000 . 4 89 2 MET C C 177.833 0.000 . 5 89 2 MET CA C 58.679 0.000 . 6 89 2 MET CB C 32.637 0.000 . 7 89 2 MET N N 122.000 0.000 . 8 90 3 MET H H 8.909 0.000 . 9 90 3 MET HA H 4.204 0.000 . 10 90 3 MET HB2 H 2.148 0.000 . 11 90 3 MET HB3 H 2.033 0.000 . 12 90 3 MET HG2 H 2.638 0.000 . 13 90 3 MET HG3 H 2.638 0.000 . 14 90 3 MET C C 178.119 0.000 . 15 90 3 MET CA C 58.910 0.000 . 16 90 3 MET CB C 31.357 0.000 . 17 90 3 MET N N 117.929 0.000 . 18 91 4 GLU H H 8.272 0.000 . 19 91 4 GLU HA H 3.959 0.000 . 20 91 4 GLU HB2 H 2.074 0.000 . 21 91 4 GLU HB3 H 1.988 0.000 . 22 91 4 GLU HG2 H 2.562 0.000 . 23 91 4 GLU HG3 H 2.230 0.000 . 24 91 4 GLU C C 179.620 0.000 . 25 91 4 GLU CA C 61.031 0.000 . 26 91 4 GLU CB C 28.400 0.000 . 27 91 4 GLU N N 118.595 0.000 . 28 92 5 GLU H H 8.097 0.000 . 29 92 5 GLU HA H 4.126 0.000 . 30 92 5 GLU HB2 H 2.194 0.000 . 31 92 5 GLU HB3 H 2.029 0.000 . 32 92 5 GLU HG2 H 2.441 0.000 . 33 92 5 GLU HG3 H 2.340 0.000 . 34 92 5 GLU C C 180.246 0.000 . 35 92 5 GLU CA C 59.408 0.000 . 36 92 5 GLU CB C 29.199 0.000 . 37 92 5 GLU N N 119.892 0.000 . 38 93 6 LEU H H 8.585 0.000 . 39 93 6 LEU HA H 4.333 0.000 . 40 93 6 LEU HB2 H 1.685 0.000 . 41 93 6 LEU HB3 H 1.685 0.000 . 42 93 6 LEU HD1 H 0.796 0.000 . 43 93 6 LEU HD2 H 0.796 0.000 . 44 93 6 LEU HG H 2.154 0.000 . 45 93 6 LEU C C 178.941 0.000 . 46 93 6 LEU CA C 58.209 0.000 . 47 93 6 LEU CB C 41.826 0.000 . 48 93 6 LEU N N 121.578 0.000 . 49 94 7 ARG H H 8.428 0.000 . 50 94 7 ARG HA H 3.934 0.000 . 51 94 7 ARG HB2 H 2.137 0.000 . 52 94 7 ARG HB3 H 1.870 0.000 . 53 94 7 ARG HD2 H 2.954 0.000 . 54 94 7 ARG HD3 H 2.954 0.000 . 55 94 7 ARG HG2 H 1.486 0.000 . 56 94 7 ARG HG3 H 1.356 0.000 . 57 94 7 ARG C C 178.941 0.000 . 58 94 7 ARG CA C 60.127 0.000 . 59 94 7 ARG CB C 29.918 0.000 . 60 94 7 ARG N N 120.199 0.000 . 61 95 8 GLU H H 7.912 0.000 . 62 95 8 GLU HA H 4.125 0.000 . 63 95 8 GLU HB2 H 2.081 0.000 . 64 95 8 GLU HB3 H 1.864 0.000 . 65 95 8 GLU HG2 H 2.358 0.000 . 66 95 8 GLU C C 178.476 0.000 . 67 95 8 GLU CA C 58.849 0.000 . 68 95 8 GLU CB C 29.199 0.000 . 69 95 8 GLU N N 118.688 0.000 . 70 96 9 ALA H H 7.977 0.000 . 71 96 9 ALA HA H 4.125 0.000 . 72 96 9 ALA HB H 1.685 0.000 . 73 96 9 ALA C C 179.030 0.000 . 74 96 9 ALA CA C 55.252 0.000 . 75 96 9 ALA CB C 18.010 0.000 . 76 96 9 ALA N N 122.021 0.000 . 77 97 10 PHE H H 8.432 0.000 . 78 97 10 PHE HA H 3.619 0.000 . 79 97 10 PHE HB2 H 3.163 0.000 . 80 97 10 PHE HB3 H 2.962 0.000 . 81 97 10 PHE C C 177.082 0.000 . 82 97 10 PHE CA C 62.365 0.000 . 83 97 10 PHE CB C 39.828 0.000 . 84 97 10 PHE N N 117.427 0.000 . 85 98 11 ARG H H 7.973 0.000 . 86 98 11 ARG HA H 3.946 0.000 . 87 98 11 ARG HB2 H 1.920 0.000 . 88 98 11 ARG HB3 H 1.835 0.000 . 89 98 11 ARG HG2 H 1.672 0.000 . 90 98 11 ARG HG3 H 1.672 0.000 . 91 98 11 ARG C C 178.565 0.000 . 92 98 11 ARG CA C 59.089 0.000 . 93 98 11 ARG CB C 30.238 0.000 . 94 98 11 ARG N N 116.107 0.000 . 95 99 12 LEU H H 7.679 0.000 . 96 99 12 LEU HA H 3.916 0.000 . 97 99 12 LEU HB2 H 1.626 0.000 . 98 99 12 LEU HB3 H 1.411 0.000 . 99 99 12 LEU C C 178.816 0.000 . 100 99 12 LEU CA C 57.170 0.000 . 101 99 12 LEU CB C 41.746 0.000 . 102 99 12 LEU N N 118.560 0.000 . 103 100 13 TYR H H 7.486 0.000 . 104 100 13 TYR HA H 4.303 0.000 . 105 100 13 TYR HB2 H 2.901 0.000 . 106 100 13 TYR HB3 H 2.451 0.000 . 107 100 13 TYR C C 176.635 0.000 . 108 100 13 TYR CA C 59.808 0.000 . 109 100 13 TYR CB C 38.789 0.000 . 110 100 13 TYR N N 115.581 0.000 . 111 101 14 ASP H H 7.912 0.000 . 112 101 14 ASP HA H 4.809 0.000 . 113 101 14 ASP HB2 H 2.607 0.000 . 114 101 14 ASP HB3 H 2.458 0.000 . 115 101 14 ASP C C 177.368 0.000 . 116 101 14 ASP CA C 52.535 0.000 . 117 101 14 ASP CB C 39.029 0.000 . 118 101 14 ASP N N 121.998 0.000 . 119 102 15 LYS H H 7.715 0.000 . 120 102 15 LYS HA H 3.961 0.000 . 121 102 15 LYS HB2 H 1.830 0.000 . 122 102 15 LYS HB3 H 1.693 0.000 . 123 102 15 LYS HD2 H 1.017 0.000 . 124 102 15 LYS HG2 H 1.478 0.000 . 125 102 15 LYS HG3 H 1.478 0.000 . 126 102 15 LYS C C 177.904 0.000 . 127 102 15 LYS CA C 59.168 0.000 . 128 102 15 LYS CB C 32.316 0.000 . 129 102 15 LYS N N 122.325 0.000 . 130 103 16 ASP H H 8.296 0.000 . 131 103 16 ASP C C 176.921 0.000 . 132 103 16 ASP CA C 53.654 0.000 . 133 103 16 ASP CB C 40.176 0.000 . 134 103 16 ASP N N 114.280 0.000 . 135 104 17 GLY H H 7.685 0.000 . 136 104 17 GLY HA2 H 3.876 0.000 . 137 104 17 GLY HA3 H 3.787 0.000 . 138 104 17 GLY C C 175.283 0.000 . 139 104 17 GLY CA C 47.022 0.000 . 140 104 17 GLY N N 108.737 0.000 . 141 105 18 ASN C C 176.313 0.000 . 142 105 18 ASN CA C 53.254 0.000 . 143 105 18 ASN CB C 38.469 0.000 . 144 106 19 GLY H H 10.518 0.000 . 145 106 19 GLY HA2 H 4.259 0.000 . 146 106 19 GLY HA3 H 3.604 0.000 . 147 106 19 GLY C C 173.327 0.000 . 148 106 19 GLY CA C 45.342 0.000 . 149 106 19 GLY N N 112.018 0.000 . 150 107 20 TYR H H 7.393 0.000 . 151 107 20 TYR HA H 5.566 0.000 . 152 107 20 TYR HB2 H 2.962 0.000 . 153 107 20 TYR HB3 H 2.711 0.000 . 154 107 20 TYR CA C 56.531 0.000 . 155 107 20 TYR CB C 41.586 0.000 . 156 107 20 TYR N N 114.369 0.000 . 157 108 21 ILE C C 175.902 0.000 . 158 108 21 ILE CA C 59.089 0.000 . 159 108 21 ILE CB C 41.267 0.000 . 160 109 22 THR H H 8.245 0.000 . 161 109 22 THR HA H 4.987 0.000 . 162 109 22 THR HB H 4.750 0.000 . 163 109 22 THR C C 176.152 0.000 . 164 109 22 THR CA C 61.806 0.000 . 165 109 22 THR CB C 70.597 0.000 . 166 109 22 THR N N 112.869 0.000 . 167 110 23 THR H H 8.102 0.000 . 168 110 23 THR HA H 3.844 0.000 . 169 110 23 THR C C 177.028 0.000 . 170 110 23 THR CA C 65.402 0.000 . 171 110 23 THR CB C 67.480 0.000 . 172 110 23 THR N N 110.707 0.000 . 173 111 24 GLU H H 8.279 0.000 . 174 111 24 GLU C C 179.048 0.000 . 175 111 24 GLU CA C 60.527 0.000 . 176 111 24 GLU CB C 29.119 0.000 . 177 111 24 GLU N N 121.649 0.029 . 178 112 25 VAL H H 7.435 0.000 . 179 112 25 VAL HA H 3.755 0.000 . 180 112 25 VAL HB H 2.087 0.000 . 181 112 25 VAL HG1 H 1.101 0.000 . 182 112 25 VAL HG2 H 0.882 0.000 . 183 112 25 VAL C C 178.083 0.000 . 184 112 25 VAL CA C 66.041 0.000 . 185 112 25 VAL CB C 31.437 0.000 . 186 112 25 VAL N N 121.251 0.000 . 187 113 26 LEU H H 7.966 0.000 . 188 113 26 LEU HA H 3.859 0.000 . 189 113 26 LEU C C 177.475 0.000 . 190 113 26 LEU CA C 57.730 0.000 . 191 113 26 LEU CB C 41.187 0.000 . 192 113 26 LEU N N 120.374 0.000 . 193 114 27 ARG C C 177.314 0.000 . 194 114 27 ARG CA C 60.447 0.000 . 195 114 27 ARG CB C 30.637 0.000 . 196 115 28 GLU H H 7.108 0.000 . 197 115 28 GLU HA H 3.948 0.000 . 198 115 28 GLU HB2 H 2.212 0.000 . 199 115 28 GLU HB3 H 1.868 0.000 . 200 115 28 GLU HG2 H 2.462 0.000 . 201 115 28 GLU HG3 H 2.462 0.000 . 202 115 28 GLU C C 179.281 0.000 . 203 115 28 GLU CA C 59.009 0.000 . 204 115 28 GLU CB C 29.119 0.000 . 205 115 28 GLU N N 116.189 0.000 . 206 116 29 ILE H H 7.799 0.000 . 207 116 29 ILE HA H 3.443 0.000 . 208 116 29 ILE HB H 1.780 0.000 . 209 116 29 ILE HG12 H 1.305 0.000 . 210 116 29 ILE HG13 H 1.305 0.000 . 211 116 29 ILE HG2 H 0.771 0.000 . 212 116 29 ILE C C 178.458 0.000 . 213 116 29 ILE CA C 65.482 0.000 . 214 116 29 ILE CB C 38.310 0.000 . 215 116 29 ILE N N 120.550 0.000 . 216 117 30 LEU H H 8.323 0.000 . 217 117 30 LEU HA H 3.936 0.000 . 218 117 30 LEU HB2 H 1.899 0.000 . 219 117 30 LEU HB3 H 1.899 0.000 . 220 117 30 LEU HD1 H 0.882 0.000 . 221 117 30 LEU HD2 H 0.882 0.000 . 222 117 30 LEU C C 179.066 0.000 . 223 117 30 LEU CA C 58.369 0.000 . 224 117 30 LEU CB C 41.347 0.000 . 225 117 30 LEU N N 118.303 0.000 . 226 118 31 LYS H H 7.701 0.000 . 227 118 31 LYS HA H 4.070 0.000 . 228 118 31 LYS HB2 H 1.836 0.000 . 229 118 31 LYS HB3 H 1.695 0.000 . 230 118 31 LYS HG2 H 1.461 0.000 . 231 118 31 LYS HG3 H 1.276 0.000 . 232 118 31 LYS C C 178.208 0.000 . 233 118 31 LYS CA C 58.449 0.000 . 234 118 31 LYS CB C 32.476 0.000 . 235 118 31 LYS N N 117.228 0.000 . 236 119 32 GLU H H 7.526 0.000 . 237 119 32 GLU HA H 4.085 0.000 . 238 119 32 GLU HB2 H 2.279 0.000 . 239 119 32 GLU HB3 H 2.175 0.000 . 240 119 32 GLU C C 178.673 0.000 . 241 119 32 GLU CA C 58.369 0.000 . 242 119 32 GLU CB C 29.279 0.000 . 243 119 32 GLU N N 118.034 0.000 . 244 120 33 LEU H H 7.744 0.000 . 245 120 33 LEU HA H 4.160 0.000 . 246 120 33 LEU HB2 H 1.832 0.000 . 247 120 33 LEU HB3 H 1.832 0.000 . 248 120 33 LEU HD1 H 0.847 0.000 . 249 120 33 LEU HD2 H 0.847 0.000 . 250 120 33 LEU HG H 1.533 0.000 . 251 120 33 LEU C C 177.725 0.000 . 252 120 33 LEU CA C 56.691 0.000 . 253 120 33 LEU CB C 42.545 0.000 . 254 120 33 LEU N N 118.980 0.000 . 255 121 34 ASP H H 7.719 0.000 . 256 121 34 ASP HA H 4.652 0.000 . 257 121 34 ASP HB2 H 2.846 0.000 . 258 121 34 ASP HB3 H 2.443 0.000 . 259 121 34 ASP C C 174.722 0.000 . 260 121 34 ASP CA C 53.654 0.000 . 261 121 34 ASP CB C 41.187 0.000 . 262 121 34 ASP N N 118.291 0.000 . 263 122 35 ASP H H 8.396 0.000 . 264 122 35 ASP HA H 4.563 0.000 . 265 122 35 ASP HB2 H 2.891 0.000 . 266 122 35 ASP HB3 H 2.742 0.000 . 267 122 35 ASP C C 177.332 0.000 . 268 122 35 ASP CA C 55.492 0.000 . 269 122 35 ASP CB C 40.388 0.000 . 270 122 35 ASP N N 122.804 0.000 . 271 123 36 LYS H H 8.232 0.000 . 272 123 36 LYS HA H 4.354 0.000 . 273 123 36 LYS HB2 H 1.906 0.000 . 274 123 36 LYS HB3 H 1.906 0.000 . 275 123 36 LYS HD2 H 1.673 0.000 . 276 123 36 LYS HD3 H 1.673 0.000 . 277 123 36 LYS HE2 H 2.876 0.000 . 278 123 36 LYS HE3 H 2.876 0.000 . 279 123 36 LYS HG2 H 1.501 0.000 . 280 123 36 LYS HG3 H 1.444 0.000 . 281 123 36 LYS C C 177.296 0.000 . 282 123 36 LYS CA C 55.572 0.000 . 283 123 36 LYS CB C 32.156 0.000 . 284 123 36 LYS N N 118.139 0.000 . 285 124 37 ILE H H 7.286 0.000 . 286 124 37 ILE HA H 4.190 0.000 . 287 124 37 ILE HB H 1.791 0.000 . 288 124 37 ILE HD1 H 0.847 0.000 . 289 124 37 ILE HG12 H 1.414 0.000 . 290 124 37 ILE HG13 H 1.270 0.000 . 291 124 37 ILE HG2 H 0.978 0.000 . 292 124 37 ILE C C 175.902 0.000 . 293 124 37 ILE CA C 62.285 0.000 . 294 124 37 ILE CB C 38.869 0.000 . 295 124 37 ILE N N 122.372 0.000 . 296 125 38 THR H H 8.588 0.000 . 297 125 38 THR HA H 4.622 0.000 . 298 125 38 THR HB H 4.190 0.000 . 299 125 38 THR HG2 H 1.429 0.000 . 300 125 38 THR C C 173.524 0.000 . 301 125 38 THR CA C 60.447 0.000 . 302 125 38 THR CB C 68.919 0.000 . 303 125 38 THR N N 120.008 0.000 . 304 126 39 PRO HA H 3.902 0.000 . 305 126 39 PRO C C 178.798 0.000 . 306 126 39 PRO CA C 66.041 0.000 . 307 126 39 PRO CB C 31.836 0.000 . 308 127 40 GLU H H 8.708 0.000 . 309 127 40 GLU HA H 4.105 0.000 . 310 127 40 GLU HB2 H 2.014 0.000 . 311 127 40 GLU HB3 H 1.926 0.000 . 312 127 40 GLU HG2 H 2.402 0.000 . 313 127 40 GLU HG3 H 2.255 0.000 . 314 127 40 GLU C C 179.298 0.000 . 315 127 40 GLU CA C 60.127 0.000 . 316 127 40 GLU CB C 28.799 0.000 . 317 127 40 GLU N N 116.107 0.000 . 318 128 41 ASP H H 7.737 0.000 . 319 128 41 ASP HA H 4.467 0.000 . 320 128 41 ASP HB2 H 2.901 0.000 . 321 128 41 ASP HB3 H 2.527 0.000 . 322 128 41 ASP C C 179.120 0.000 . 323 128 41 ASP CA C 57.170 0.000 . 324 128 41 ASP CB C 39.908 0.000 . 325 128 41 ASP N N 121.776 0.000 . 326 129 42 LEU H H 8.499 0.000 . 327 129 42 LEU HB2 H 1.782 0.000 . 328 129 42 LEU HB3 H 1.608 0.000 . 329 129 42 LEU HD1 H 0.890 0.000 . 330 129 42 LEU HD2 H 0.890 0.000 . 331 129 42 LEU HG H 1.291 0.000 . 332 129 42 LEU C C 178.136 0.000 . 333 129 42 LEU CA C 58.529 0.000 . 334 129 42 LEU CB C 41.906 0.000 . 335 129 42 LEU N N 123.190 0.000 . 336 130 43 ASP H H 8.057 0.000 . 337 130 43 ASP HA H 4.276 0.000 . 338 130 43 ASP HB2 H 2.803 0.000 . 339 130 43 ASP HB3 H 2.615 0.000 . 340 130 43 ASP C C 179.424 0.000 . 341 130 43 ASP CA C 58.050 0.000 . 342 130 43 ASP CB C 40.228 0.000 . 343 130 43 ASP N N 118.104 0.000 . 344 131 44 MET H H 7.639 0.000 . 345 131 44 MET HA H 4.200 0.000 . 346 131 44 MET HB2 H 2.195 0.000 . 347 131 44 MET HB3 H 2.195 0.000 . 348 131 44 MET HG2 H 2.723 0.000 . 349 131 44 MET HG3 H 2.612 0.000 . 350 131 44 MET C C 178.548 0.000 . 351 131 44 MET CA C 58.449 0.000 . 352 131 44 MET CB C 32.396 0.000 . 353 131 44 MET N N 118.618 0.000 . 354 132 45 MET H H 8.370 0.000 . 355 132 45 MET HA H 4.154 0.000 . 356 132 45 MET HB2 H 2.218 0.000 . 357 132 45 MET HB3 H 1.977 0.000 . 358 132 45 MET HG2 H 2.508 0.000 . 359 132 45 MET HG3 H 2.508 0.000 . 360 132 45 MET C C 178.655 0.000 . 361 132 45 MET CA C 59.248 0.000 . 362 132 45 MET CB C 32.955 0.000 . 363 132 45 MET N N 120.339 0.000 . 364 133 46 ILE H H 8.283 0.000 . 365 133 46 ILE HA H 3.532 0.000 . 366 133 46 ILE HB H 2.026 0.000 . 367 133 46 ILE HD1 H 0.757 0.000 . 368 133 46 ILE HG12 H 1.535 0.000 . 369 133 46 ILE HG13 H 1.415 0.000 . 370 133 46 ILE HG2 H 0.906 0.000 . 371 133 46 ILE C C 177.135 0.000 . 372 133 46 ILE CA C 64.523 0.000 . 373 133 46 ILE CB C 36.392 0.000 . 374 133 46 ILE N N 118.563 0.000 . 375 134 47 GLN H H 7.482 0.000 . 376 134 47 GLN HA H 4.027 0.000 . 377 134 47 GLN HB2 H 2.145 0.000 . 378 134 47 GLN HB3 H 2.145 0.000 . 379 134 47 GLN HG2 H 2.473 0.000 . 380 134 47 GLN HG3 H 2.473 0.000 . 381 134 47 GLN C C 177.779 0.000 . 382 134 47 GLN CA C 58.529 0.000 . 383 134 47 GLN CB C 28.480 0.000 . 384 134 47 GLN N N 117.228 0.000 . 385 135 48 GLU H H 7.650 0.000 . 386 135 48 GLU HA H 4.011 0.000 . 387 135 48 GLU HB2 H 2.115 0.000 . 388 135 48 GLU HB3 H 2.115 0.000 . 389 135 48 GLU HG2 H 2.339 0.000 . 390 135 48 GLU HG3 H 2.339 0.000 . 391 135 48 GLU C C 178.136 0.000 . 392 135 48 GLU CA C 58.449 0.000 . 393 135 48 GLU CB C 29.758 0.000 . 394 135 48 GLU N N 117.333 0.000 . 395 136 49 ILE H H 8.144 0.000 . 396 136 49 ILE HA H 3.861 0.000 . 397 136 49 ILE HB H 1.742 0.000 . 398 136 49 ILE HD1 H 0.876 0.000 . 399 136 49 ILE HG2 H 1.055 0.000 . 400 136 49 ILE C C 177.582 0.000 . 401 136 49 ILE CA C 63.884 0.000 . 402 136 49 ILE CB C 38.629 0.000 . 403 136 49 ILE N N 117.777 0.000 . 404 137 50 ASP H H 8.188 0.000 . 405 137 50 ASP HA H 5.011 0.000 . 406 137 50 ASP HB2 H 2.846 0.000 . 407 137 50 ASP HB3 H 1.951 0.000 . 408 137 50 ASP C C 178.297 0.000 . 409 137 50 ASP CA C 52.375 0.000 . 410 137 50 ASP CB C 38.629 0.000 . 411 137 50 ASP N N 118.373 0.000 . 412 138 51 SER H H 8.152 0.000 . 413 138 51 SER HB2 H 4.190 0.000 . 414 138 51 SER HB3 H 4.025 0.000 . 415 138 51 SER C C 177.493 0.000 . 416 138 51 SER CA C 60.847 0.000 . 417 138 51 SER CB C 63.324 0.000 . 418 138 51 SER N N 119.763 0.000 . 419 139 52 ASP H H 8.035 0.000 . 420 139 52 ASP HA H 4.742 0.000 . 421 139 52 ASP HB2 H 3.070 0.000 . 422 139 52 ASP HB3 H 2.757 0.000 . 423 139 52 ASP C C 177.672 0.000 . 424 139 52 ASP CA C 52.695 0.000 . 425 139 52 ASP CB C 39.988 0.000 . 426 139 52 ASP N N 117.532 0.000 . 427 140 53 GLY H H 8.096 0.000 . 428 140 53 GLY HA2 H 3.827 0.000 . 429 140 53 GLY HA3 H 3.827 0.000 . 430 140 53 GLY C C 175.348 0.000 . 431 140 53 GLY CA C 47.101 0.000 . 432 140 53 GLY N N 109.597 0.000 . 433 141 54 SER H H 8.385 0.000 . 434 141 54 SER HA H 4.164 0.000 . 435 141 54 SER HB2 H 3.878 0.000 . 436 141 54 SER HB3 H 3.878 0.000 . 437 141 54 SER C C 176.331 0.000 . 438 141 54 SER CA C 60.447 0.000 . 439 141 54 SER CB C 65.003 0.000 . 440 141 54 SER N N 115.675 0.000 . 441 142 55 GLY H H 10.868 0.002 . 442 142 55 GLY HA2 H 4.224 0.000 . 443 142 55 GLY HA3 H 3.599 0.000 . 444 142 55 GLY C C 173.578 0.000 . 445 142 55 GLY CA C 45.422 0.000 . 446 142 55 GLY N N 116.736 0.000 . 447 143 56 THR H H 7.905 0.000 . 448 143 56 THR HA H 4.764 0.000 . 449 143 56 THR HB H 3.931 0.000 . 450 143 56 THR HG2 H 1.038 0.000 . 451 143 56 THR C C 172.362 0.000 . 452 143 56 THR CA C 58.449 0.000 . 453 143 56 THR CB C 72.835 0.000 . 454 143 56 THR N N 110.164 0.000 . 455 144 57 VAL H H 9.852 0.001 . 456 144 57 VAL HA H 5.269 0.000 . 457 144 57 VAL HB H 2.069 0.000 . 458 144 57 VAL HG1 H 1.123 0.000 . 459 144 57 VAL HG2 H 0.776 0.000 . 460 144 57 VAL C C 174.740 0.000 . 461 144 57 VAL CA C 60.847 0.000 . 462 144 57 VAL CB C 34.074 0.000 . 463 144 57 VAL N N 126.835 0.000 . 464 145 58 ASP H H 8.286 0.000 . 465 145 58 ASP HA H 5.462 0.000 . 466 145 58 ASP HB2 H 2.510 0.000 . 467 145 58 ASP HB3 H 2.416 0.000 . 468 145 58 ASP C C 175.777 0.000 . 469 145 58 ASP CA C 51.976 0.000 . 470 145 58 ASP CB C 42.306 0.000 . 471 145 58 ASP N N 126.306 0.000 . 472 146 59 PHE H H 8.556 0.000 . 473 146 59 PHE HA H 5.428 0.000 . 474 146 59 PHE HB2 H 3.264 0.000 . 475 146 59 PHE HB3 H 3.011 0.000 . 476 146 59 PHE C C 176.436 0.000 . 477 146 59 PHE CA C 62.205 0.000 . 478 146 59 PHE CB C 39.029 0.000 . 479 146 59 PHE N N 119.378 0.000 . 480 147 60 ASP H H 8.003 0.000 . 481 147 60 ASP HA H 4.757 0.000 . 482 147 60 ASP HB2 H 3.100 0.000 . 483 147 60 ASP HB3 H 2.772 0.000 . 484 147 60 ASP C C 179.233 0.000 . 485 147 60 ASP CA C 57.970 0.000 . 486 147 60 ASP CB C 40.068 0.000 . 487 147 60 ASP N N 117.263 0.000 . 488 148 61 GLU H H 8.283 0.000 . 489 148 61 GLU HA H 4.040 0.000 . 490 148 61 GLU HB2 H 2.414 0.000 . 491 148 61 GLU HB3 H 2.414 0.000 . 492 148 61 GLU C C 179.227 0.000 . 493 148 61 GLU CA C 59.089 0.000 . 494 148 61 GLU CB C 30.078 0.000 . 495 148 61 GLU N N 121.632 0.000 . 496 149 62 PHE H H 8.126 0.000 . 497 149 62 PHE HA H 4.022 0.000 . 498 149 62 PHE HB2 H 2.996 0.000 . 499 149 62 PHE HB3 H 2.996 0.000 . 500 149 62 PHE C C 176.492 0.000 . 501 149 62 PHE CA C 60.527 0.000 . 502 149 62 PHE CB C 40.068 0.000 . 503 149 62 PHE N N 118.992 0.000 . 504 150 63 MET H H 8.436 0.000 . 505 150 63 MET HA H 3.652 0.000 . 506 150 63 MET HB2 H 2.100 0.000 . 507 150 63 MET HB3 H 1.712 0.000 . 508 150 63 MET C C 177.743 0.000 . 509 150 63 MET CA C 57.810 0.000 . 510 150 63 MET CB C 31.357 0.000 . 511 150 63 MET N N 117.030 0.000 . 512 151 64 GLU H H 7.669 0.001 . 513 151 64 GLU HA H 3.936 0.000 . 514 151 64 GLU HB2 H 2.306 0.000 . 515 151 64 GLU HB3 H 2.082 0.000 . 516 151 64 GLU C C 178.297 0.000 . 517 151 64 GLU CA C 58.929 0.000 . 518 151 64 GLU CB C 29.119 0.000 . 519 151 64 GLU N N 117.743 0.000 . 520 152 65 VAL H H 7.097 0.000 . 521 152 65 VAL HA H 3.844 0.000 . 522 152 65 VAL HB H 1.834 0.000 . 523 152 65 VAL HG1 H 0.942 0.000 . 524 152 65 VAL HG2 H 0.781 0.000 . 525 152 65 VAL C C 176.903 0.000 . 526 152 65 VAL CA C 64.044 0.000 . 527 152 65 VAL CB C 32.396 0.000 . 528 152 65 VAL N N 115.967 0.000 . 529 153 66 MET H H 7.642 0.000 . 530 153 66 MET HA H 4.288 0.000 . 531 153 66 MET HB2 H 1.722 0.000 . 532 153 66 MET HB3 H 1.578 0.000 . 533 153 66 MET C C 177.350 0.000 . 534 153 66 MET CA C 55.732 0.000 . 535 153 66 MET CB C 31.996 0.000 . 536 153 66 MET N N 117.789 0.000 . 537 154 67 ILE H H 7.941 0.000 . 538 154 67 ILE HA H 4.187 0.000 . 539 154 67 ILE HB H 1.899 0.000 . 540 154 67 ILE HD1 H 0.795 0.000 . 541 154 67 ILE HG12 H 1.372 0.000 . 542 154 67 ILE HG13 H 1.159 0.000 . 543 154 67 ILE HG2 H 0.854 0.000 . 544 154 67 ILE C C 176.537 0.000 . 545 154 67 ILE CA C 61.566 0.000 . 546 154 67 ILE CB C 38.789 0.000 . 547 154 67 ILE N N 117.263 0.000 . 548 155 68 GLY H H 7.876 0.000 . 549 155 68 GLY HA2 H 3.974 0.000 . 550 155 68 GLY HA3 H 3.974 0.000 . 551 155 68 GLY C C 174.618 0.000 . 552 155 68 GLY CA C 45.662 0.000 . 553 155 68 GLY N N 111.048 0.000 . 554 156 69 GLY H H 8.234 0.000 . 555 156 69 GLY HA2 H 3.989 0.000 . 556 156 69 GLY HA3 H 3.989 0.000 . 557 156 69 GLY C C 173.876 0.000 . 558 156 69 GLY CA C 45.342 0.000 . 559 156 69 GLY N N 109.062 0.000 . 560 157 70 ASP H H 8.345 0.000 . 561 157 70 ASP HA H 4.645 0.000 . 562 157 70 ASP HB2 H 2.708 0.000 . 563 157 70 ASP HB3 H 2.578 0.000 . 564 157 70 ASP C C 175.344 0.000 . 565 157 70 ASP CA C 54.373 0.000 . 566 157 70 ASP CB C 41.267 0.000 . 567 157 70 ASP N N 120.935 0.000 . 568 158 71 GLU H H 7.973 0.000 . 569 158 71 GLU HA H 4.098 0.000 . 570 158 71 GLU HB2 H 1.887 0.000 . 571 158 71 GLU HB3 H 1.887 0.000 . 572 158 71 GLU C C 181.212 0.000 . 573 158 71 GLU CA C 58.050 0.000 . 574 158 71 GLU CB C 30.877 0.000 . 575 158 71 GLU N N 125.927 0.000 . stop_ save_