data_25511 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure and dynamics of the acidosis-resistant a162H mutant of the switch region of troponin I bound to the regulatory domain of troponin C ; _BMRB_accession_number 25511 _BMRB_flat_file_name bmr25511.str _Entry_type original _Submission_date 2015-03-03 _Accession_date 2015-03-03 _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 'Pineda Sanabria' Sandra E . 2 Robertson Ian M. . 3 Sykes Brian D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 T1_relaxation 2 T2_relaxation 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 91 "15N chemical shifts" 91 "T1 relaxation values" 176 "T2 relaxation values" 168 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-06-30 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25034 'cChimera Ca2+ bound' 25035 'cChimeraX Ca2+ bound' 25495 'cNTnC-cTnIA162H, chemical shifts' stop_ _Original_release_date 2016-06-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure and Dynamics of the Acidosis-Resistant A162H Mutant of the Switch Region of Troponin I Bound to the Regulatory Domain of Troponin C ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25996354 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Pineda Sanabria' Sandra E . 2 Robertson Ian M. . 3 Sykes Brian D. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 54 _Journal_issue 23 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3583 _Page_last 3593 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'cChimeraX-A162H, Ca2+ bound' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label cChimeraX-A162H $cChimeraX-A162H 'CALCIUM ION' $entity_CA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details ; The structure corresponds to the acidosis-resistant a162H mutant of the switch region of troponin I bound to the regulatory domain of troponin C. The relaxation data was obtained using cChimeraA162H, a chimera protein that contains the acidosis-resistant a162H mutant of the switch region of troponin I attached to the regulatory domain of troponin C through a flexible linker. See Pineda-Sanabria et al (2014) ACS Chem. Biol. 9, 2121-2130 for reference on the wildtype cChimera protein. ; save_ ######################## # Monomeric polymers # ######################## save_cChimeraX-A162H _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common cChimeraX-A162H _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'Cardiac muscle contraction' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 141 _Mol_residue_sequence ; MHHHHHHGGLVPRGSMDDIY KAAVEQLTEEQKNEFKAAFD IFVLGAEDGSISTKELGKVM RMLGQNPTPEELQEMIDEVD EDGSGTVDFDEFLVMMVRCM KDDSENLYFQGRRVRISADA MMQALLGARHKESLDLRAHL K ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -15 MET 2 -14 HIS 3 -13 HIS 4 -12 HIS 5 -11 HIS 6 -10 HIS 7 -9 HIS 8 -8 GLY 9 -7 GLY 10 -6 LEU 11 -5 VAL 12 -4 PRO 13 -3 ARG 14 -2 GLY 15 -1 SER 16 1 MET 17 2 ASP 18 3 ASP 19 4 ILE 20 5 TYR 21 6 LYS 22 7 ALA 23 8 ALA 24 9 VAL 25 10 GLU 26 11 GLN 27 12 LEU 28 13 THR 29 14 GLU 30 15 GLU 31 16 GLN 32 17 LYS 33 18 ASN 34 19 GLU 35 20 PHE 36 21 LYS 37 22 ALA 38 23 ALA 39 24 PHE 40 25 ASP 41 26 ILE 42 27 PHE 43 28 VAL 44 29 LEU 45 30 GLY 46 31 ALA 47 32 GLU 48 33 ASP 49 34 GLY 50 35 SER 51 36 ILE 52 37 SER 53 38 THR 54 39 LYS 55 40 GLU 56 41 LEU 57 42 GLY 58 43 LYS 59 44 VAL 60 45 MET 61 46 ARG 62 47 MET 63 48 LEU 64 49 GLY 65 50 GLN 66 51 ASN 67 52 PRO 68 53 THR 69 54 PRO 70 55 GLU 71 56 GLU 72 57 LEU 73 58 GLN 74 59 GLU 75 60 MET 76 61 ILE 77 62 ASP 78 63 GLU 79 64 VAL 80 65 ASP 81 66 GLU 82 67 ASP 83 68 GLY 84 69 SER 85 70 GLY 86 71 THR 87 72 VAL 88 73 ASP 89 74 PHE 90 75 ASP 91 76 GLU 92 77 PHE 93 78 LEU 94 79 VAL 95 80 MET 96 81 MET 97 82 VAL 98 83 ARG 99 84 CYS 100 85 MET 101 86 LYS 102 87 ASP 103 88 ASP 104 89 SER 105 90 GLU 106 91 ASN 107 92 LEU 108 93 TYR 109 94 PHE 110 95 GLN 111 96 GLY 112 144 ARG 113 145 ARG 114 146 VAL 115 147 ARG 116 148 ILE 117 149 SER 118 150 ALA 119 151 ASP 120 152 ALA 121 153 MET 122 154 MET 123 155 GLN 124 156 ALA 125 157 LEU 126 158 LEU 127 159 GLY 128 160 ALA 129 161 ARG 130 162 HIS 131 163 LYS 132 164 GLU 133 165 SER 134 166 LEU 135 167 ASP 136 168 LEU 137 169 ARG 138 170 ALA 139 171 HIS 140 172 LEU 141 173 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_CA (CALCIUM ION)" _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $cChimeraX-A162H 'E. coli' 562 Bacteria . Escherichia coli 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 $cChimeraX-A162H 'recombinant technology' . Escherichia coli . pet3a 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 $cChimeraX-A162H . mM 0.5 0.8 '[U-100% 15N]' $entity_CA 2 mM . . 'natural abundance' DTT 10 mM . . 'natural abundance' 'potassium chloride' 100 mM . . 'natural abundance' imidazole 10 mM . . 'natural abundance' D2O 5 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version 8.2.33 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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' 0.12 . M pH 7.4 . pH pressure 1 . atm temperature 303 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.12 . M pH 6.4 . pH pressure 1 . atm temperature 303 . 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' 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 cChimeraX-A162H _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 -6 10 LEU N N 121.6713 0.0142 1 2 -6 10 LEU H H 8.0834 0.0146 1 3 -3 13 ARG N N 122.1220 0.0000 1 4 -3 13 ARG H H 8.4684 0.0136 1 5 4 19 ILE N N 120.8939 0.0000 1 6 4 19 ILE H H 7.8403 0.0000 1 7 5 20 TYR N N 120.9191 0.0000 1 8 5 20 TYR H H 7.9112 0.0000 1 9 7 22 ALA N N 120.9142 0.0266 1 10 7 22 ALA H H 7.8466 0.0202 1 11 8 23 ALA N N 120.3406 0.0161 1 12 8 23 ALA H H 7.6283 0.0081 1 13 9 24 VAL N N 119.3289 0.0202 1 14 9 24 VAL H H 8.0096 0.0087 1 15 10 25 GLU N N 118.3833 0.0163 1 16 10 25 GLU H H 7.7061 0.0066 1 17 11 26 GLN N N 114.8589 0.0264 1 18 11 26 GLN H H 7.4022 0.0097 1 19 12 27 LEU N N 120.8627 0.0126 1 20 12 27 LEU H H 7.3956 0.0133 1 21 13 28 THR N N 113.9229 0.0000 1 22 13 28 THR H H 8.9114 0.0164 1 23 14 29 GLU N N 121.7068 0.0109 1 24 14 29 GLU H H 9.0258 0.0148 1 25 15 30 GLU N N 117.7853 0.0172 1 26 15 30 GLU H H 8.6392 0.0150 1 27 16 31 GLN N N 119.4336 0.0173 1 28 16 31 GLN H H 7.8764 0.0125 1 29 17 32 LYS N N 118.8552 0.0202 1 30 17 32 LYS H H 8.5894 0.0138 1 31 18 33 ASN N N 117.9078 0.0226 1 32 18 33 ASN H H 8.5756 0.0113 1 33 19 34 GLU N N 123.4703 0.0443 1 34 19 34 GLU H H 8.0113 0.0088 1 35 20 35 PHE N N 117.6961 0.0104 1 36 20 35 PHE H H 8.4642 0.0088 1 37 21 36 LYS N N 122.7293 0.0000 1 38 21 36 LYS H H 8.9472 0.0154 1 39 24 39 PHE N N 121.5905 0.0155 1 40 24 39 PHE H H 9.0190 0.0166 1 41 25 40 ASP N N 116.7599 0.0249 1 42 25 40 ASP H H 8.5899 0.0145 1 43 26 41 ILE N N 119.3423 0.0120 1 44 26 41 ILE H H 7.2651 0.0145 1 45 28 43 VAL N N 106.1766 0.0958 1 46 28 43 VAL H H 7.5571 0.0112 1 47 29 44 LEU N N 125.8693 0.0658 1 48 29 44 LEU H H 7.3024 0.0097 1 49 31 46 ALA N N 124.2233 0.0299 1 50 31 46 ALA H H 8.0085 0.0176 1 51 33 48 ASP N N 115.8895 0.0715 1 52 33 48 ASP H H 8.1888 0.0048 1 53 34 49 GLY N N 105.7011 0.0113 1 54 34 49 GLY H H 7.6230 0.0068 1 55 35 50 SER N N 113.3256 0.0433 1 56 35 50 SER H H 7.5734 0.0092 1 57 36 51 ILE N N 119.4677 0.0141 1 58 36 51 ILE H H 8.7987 0.0109 1 59 37 52 SER N N 126.0450 0.0633 1 60 37 52 SER H H 9.4703 0.0200 1 61 38 53 THR N N 111.9368 0.0743 1 62 38 53 THR H H 8.8305 0.0182 1 63 40 55 GLU N N 119.4595 0.0611 1 64 40 55 GLU H H 7.7139 0.0105 1 65 41 56 LEU N N 119.3196 0.0104 1 66 41 56 LEU H H 8.3417 0.0158 1 67 42 57 GLY N N 106.0692 0.0177 1 68 42 57 GLY H H 8.5214 0.0133 1 69 43 58 LYS N N 120.9488 0.0063 1 70 43 58 LYS H H 7.3327 0.0137 1 71 44 59 VAL N N 119.5745 0.0364 1 72 44 59 VAL H H 7.5600 0.0149 1 73 45 60 MET N N 116.8970 0.0456 1 74 45 60 MET H H 8.4330 0.0157 1 75 46 61 ARG N N 118.7908 0.0100 1 76 46 61 ARG H H 8.1445 0.0127 1 77 47 62 MET N N 122.3223 0.0291 1 78 47 62 MET H H 7.8897 0.0098 1 79 48 63 LEU N N 117.6215 0.0377 1 80 48 63 LEU H H 7.5118 0.0134 1 81 49 64 GLY N N 107.4684 0.0235 1 82 49 64 GLY H H 7.8761 0.0130 1 83 50 65 GLN N N 118.1933 0.0168 1 84 50 65 GLN H H 8.0455 0.0157 1 85 53 68 THR N N 113.9989 0.0110 1 86 53 68 THR H H 8.9459 0.0143 1 87 55 70 GLU N N 117.3596 0.0036 1 88 55 70 GLU H H 8.7892 0.0201 1 89 56 71 GLU N N 121.5978 0.0172 1 90 56 71 GLU H H 7.8217 0.0132 1 91 58 73 GLN N N 118.0675 0.0378 1 92 58 73 GLN H H 8.0144 0.0148 1 93 59 74 GLU N N 119.1522 0.0157 1 94 59 74 GLU H H 7.9190 0.0133 1 95 60 75 MET N N 117.5992 0.0166 1 96 60 75 MET H H 7.6405 0.0053 1 97 61 76 ILE N N 118.1397 0.0000 1 98 61 76 ILE H H 7.3808 0.0054 1 99 62 77 ASP N N 119.4016 0.0215 1 100 62 77 ASP H H 8.7432 0.0196 1 101 63 78 GLU N N 116.1198 0.0189 1 102 63 78 GLU H H 7.5878 0.0047 1 103 64 79 VAL N N 107.5301 0.0590 1 104 64 79 VAL H H 7.2395 0.0011 1 105 65 80 ASP N N 121.8759 0.0262 1 106 65 80 ASP H H 7.5963 0.0065 1 107 66 81 GLU N N 128.3516 0.0093 1 108 66 81 GLU H H 8.5280 0.0188 1 109 67 82 ASP N N 114.4940 0.0140 1 110 67 82 ASP H H 7.9934 0.0232 1 111 68 83 GLY N N 108.9777 0.0076 1 112 68 83 GLY H H 7.7506 0.0108 1 113 69 84 SER N N 116.6857 0.0241 1 114 69 84 SER H H 8.4947 0.0122 1 115 70 85 GLY N N 116.5168 0.0063 1 116 70 85 GLY H H 10.8386 0.0129 1 117 71 86 THR N N 107.6355 0.0401 1 118 71 86 THR H H 7.6432 0.0082 1 119 72 87 VAL N N 127.2617 0.0276 1 120 72 87 VAL H H 9.7562 0.0094 1 121 73 88 ASP N N 129.0569 0.0527 1 122 73 88 ASP H H 8.8250 0.0352 1 123 74 89 PHE N N 118.1936 0.0274 1 124 74 89 PHE H H 8.5623 0.0088 1 125 75 90 ASP N N 117.1010 0.1465 1 126 75 90 ASP H H 7.6260 0.0100 1 127 77 92 PHE N N 123.1317 0.0267 1 128 77 92 PHE H H 9.0109 0.0138 1 129 79 94 VAL N N 117.7535 0.0076 1 130 79 94 VAL H H 6.8640 0.0160 1 131 81 96 MET N N 116.5243 0.0112 1 132 81 96 MET H H 8.1541 0.0121 1 133 82 97 VAL N N 117.5989 0.0487 1 134 82 97 VAL H H 8.0627 0.0162 1 135 84 99 CYS N N 115.8589 0.0225 1 136 84 99 CYS H H 7.7592 0.0158 1 137 88 103 ASP N N 121.7079 0.0273 1 138 88 103 ASP H H 8.2827 0.0124 1 139 89 104 SER N N 115.6958 0.0000 1 140 89 104 SER H H 8.2907 0.0000 1 141 90 105 GLU N N 120.9078 0.0152 1 142 90 105 GLU H H 8.2876 0.0145 1 143 147 115 ARG N N 125.0517 0.0337 1 144 147 115 ARG H H 8.3053 0.0116 1 145 150 118 ALA N N 128.4702 0.0300 1 146 150 118 ALA H H 8.7030 0.0111 1 147 151 119 ASP N N 116.4472 0.0427 1 148 151 119 ASP H H 8.5066 0.0164 1 149 152 120 ALA N N 122.3288 0.0076 1 150 152 120 ALA H H 7.8187 0.0092 1 151 153 121 MET N N 118.5888 0.0000 1 152 153 121 MET H H 8.2095 0.0000 1 153 154 122 MET N N 117.2630 0.0206 1 154 154 122 MET H H 8.4501 0.0183 1 155 155 123 GLN N N 118.4752 0.0675 1 156 155 123 GLN H H 8.1843 0.0107 1 157 156 124 ALA N N 121.4469 0.0000 1 158 156 124 ALA H H 7.8533 0.0130 1 159 157 125 LEU N N 116.0906 0.0286 1 160 157 125 LEU H H 7.9713 0.0147 1 161 159 127 GLY N N 108.7232 0.0707 1 162 159 127 GLY H H 7.8891 0.0091 1 163 160 128 ALA N N 123.1511 0.0203 1 164 160 128 ALA H H 7.9006 0.0135 1 165 161 129 ARG N N 118.0962 0.0386 1 166 161 129 ARG H H 8.0242 0.0046 1 167 164 132 GLU N N 120.9788 0.0340 1 168 164 132 GLU H H 8.3745 0.0096 1 169 165 133 SER N N 116.0312 0.0169 1 170 165 133 SER H H 8.2680 0.0204 1 171 166 134 LEU N N 124.4171 0.0561 1 172 166 134 LEU H H 8.2858 0.0023 1 173 167 135 ASP N N 120.8213 0.0000 1 174 167 135 ASP H H 8.2246 0.0347 1 175 168 136 LEU N N 123.2340 0.0315 1 176 168 136 LEU H H 8.2031 0.0111 1 177 169 137 ARG N N 119.7109 0.0170 1 178 169 137 ARG H H 8.2048 0.0112 1 179 170 138 ALA N N 123.2345 0.0370 1 180 170 138 ALA H H 8.0584 0.0140 1 181 173 141 LYS N N 126.7415 0.0065 1 182 173 141 LYS H H 7.7355 0.0110 1 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Software_label $NMRView stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Iz _T1_value_units ms _Mol_system_component_name cChimeraX-A162H _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 10 LEU N 507.614 10.3069 2 13 ARG N 478.469 9.1573 3 19 ILE N 588.235 6.92042 4 20 TYR N 476.19 45.3515 5 22 ALA N 588.235 6.92042 6 23 ALA N 621.118 27.0051 7 24 VAL N 606.061 22.0386 8 25 GLU N 657.895 12.9848 9 26 GLN N 657.895 17.313 10 27 LEU N 662.252 8.77155 11 28 THR N 606.061 25.7117 12 29 GLU N 540.541 20.4529 13 30 GLU N 628.931 15.8222 14 31 GLN N 561.798 18.937 15 32 LYS N 645.161 16.6493 16 33 ASN N 657.895 12.9848 17 34 GLU N 595.238 17.7154 18 35 PHE N 625 31.25 19 36 LYS N 595.238 14.1723 20 39 PHE N 540.541 20.4529 21 40 ASP N 606.061 22.0386 22 41 ILE N 653.595 12.8156 23 43 VAL N 625 156.25 24 44 LEU N 564.972 22.3435 25 46 ALA N 549.451 9.05688 26 48 ASP N 561.798 25.2493 27 49 GLY N 543.478 32.4905 28 50 SER N 606.061 14.6924 29 51 ILE N 578.035 33.4124 30 52 SER N 609.756 29.7442 31 53 THR N 584.795 27.3588 32 55 GLU N 558.659 9.363 33 56 LEU N 617.284 45.7247 34 57 GLY N 609.756 14.8721 35 58 LYS N 645.161 16.6493 36 59 VAL N 531.915 22.6347 37 60 MET N 558.659 24.968 38 61 ARG N 584.795 20.5191 39 62 MET N 571.429 26.1224 40 63 LEU N 689.655 23.7812 41 64 GLY N 666.667 13.3333 42 65 GLN N 552.486 15.262 43 68 THR N 621.118 23.1473 44 70 GLU N 606.061 22.0386 45 71 GLU N 613.497 7.52757 46 73 GLN N 558.659 9.363 47 74 GLU N 584.795 17.0993 48 75 MET N 591.716 38.5141 49 76 ILE N 714.286 102.041 50 77 ASP N 609.756 40.8983 51 78 GLU N 666.667 8.88889 52 80 ASP N 609.756 52.0523 53 81 GLU N 877.193 15.3894 54 82 ASP N 641.026 28.764 55 83 GLY N 606.061 11.0193 56 84 SER N 584.795 13.6794 57 85 GLY N 561.798 9.4685 58 86 THR N 584.795 30.7787 59 87 VAL N 584.795 34.1986 60 88 ASP N 729.927 37.2955 61 89 PHE N 662.252 17.5431 62 90 ASP N 653.595 17.0874 63 92 PHE N 613.497 30.1103 64 94 VAL N 526.316 55.4017 65 96 MET N 416.667 34.7222 66 97 VAL N 434.783 37.8072 67 99 CYS N 526.316 55.4017 68 103 ASP N 416.667 52.0833 69 105 GLU N 502.513 15.1511 70 115 ARG N 490.196 21.6263 71 118 ALA N 555.556 92.5926 72 119 ASP N 584.795 17.0993 73 120 ALA N 584.795 20.5191 74 122 MET N 591.716 17.5064 75 123 GLN N 574.713 16.5147 76 124 ALA N 613.497 7.52757 77 125 LEU N 555.556 61.7284 78 127 GLY N 507.614 25.7672 79 128 ALA N 595.238 17.7154 80 129 ARG N 558.659 12.484 81 132 GLU N 505.051 12.7538 82 133 SER N 588.235 41.5225 83 134 LEU N 625 78.125 84 135 ASP N 543.478 5.90737 85 136 LEU N 469.484 13.2249 86 137 ARG N 454.545 12.3967 87 138 ALA N 497.512 14.8511 88 141 LYS N 833.333 13.8889 stop_ save_ save_heteronuclear_T1_list_2 _Saveframe_category T1_relaxation _Details . loop_ _Software_label $NMRView stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_2 _Spectrometer_frequency_1H 600 _T1_coherence_type Iz _T1_value_units ms _Mol_system_component_name cChimeraX-A162H _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 8 GLY N 454.545 123.967 2 9 GLY N 625 78.125 3 10 LEU N 555.556 30.8642 4 13 ARG N 561.798 34.7178 5 14 GLY N 588.235 69.2042 6 19 ILE N 574.713 36.3324 7 22 ALA N 613.497 15.0551 8 23 ALA N 628.931 27.6888 9 24 VAL N 621.118 38.5788 10 25 GLU N 641.026 12.3274 11 26 GLN N 684.932 9.38262 12 27 LEU N 662.252 13.1573 13 28 THR N 613.497 15.0551 14 29 GLU N 598.802 17.9282 15 30 GLU N 546.448 29.8606 16 31 GLN N 588.235 10.3806 17 32 LYS N 666.667 88.8889 18 33 ASN N 689.655 9.51249 19 34 GLU N 581.395 6.76041 20 35 PHE N 632.911 36.0519 21 36 LYS N 621.118 27.0051 22 39 PHE N 602.41 36.2897 23 40 ASP N 625 78.125 24 41 ILE N 657.895 12.9848 25 44 LEU N 540.541 17.531 26 46 ALA N 555.556 24.6914 27 47 GLU N 666.667 88.8889 28 48 ASP N 460.829 21.2364 29 49 GLY N 617.284 49.5351 30 50 SER N 543.478 20.6758 31 51 ILE N 606.061 25.7117 32 52 SER N 384.615 29.5858 33 53 THR N 495.05 34.3104 34 55 GLU N 502.513 15.1511 35 56 LEU N 476.19 45.3515 36 57 GLY N 523.56 21.9292 37 58 LYS N 584.795 27.3588 38 59 VAL N 574.713 26.4236 39 60 MET N 574.713 46.2412 40 61 ARG N 476.19 45.3515 41 62 MET N 591.716 7.00256 42 63 LEU N 598.802 21.5139 43 64 GLY N 664.011 5.73183 44 65 GLN N 552.486 18.3145 45 66 ASN N 714.286 102.041 46 68 THR N 613.497 15.0551 47 70 GLU N 625 78.125 48 71 GLU N 591.716 14.0051 49 73 GLN N 540.541 23.3747 50 74 GLU N 485.437 14.1389 51 75 MET N 649.351 25.2994 52 77 ASP N 456.621 29.1904 53 78 GLU N 649.351 8.43313 54 81 GLU N 671.141 63.0602 55 82 ASP N 568.182 22.5981 56 83 GLY N 595.238 17.7154 57 84 SER N 561.798 22.0932 58 85 GLY N 581.395 20.2812 59 86 THR N 507.614 36.0741 60 87 VAL N 578.035 20.0474 61 88 ASP N 636.943 48.6835 62 89 PHE N 666.667 88.8889 63 90 ASP N 568.182 25.8264 64 92 PHE N 574.713 33.0295 65 94 VAL N 523.56 30.1527 66 96 MET N 581.395 23.6614 67 97 VAL N 537.634 23.1241 68 99 CYS N 526.316 55.4017 69 103 ASP N 613.497 48.9292 70 105 GLU N 990.099 107.833 71 115 ARG N 505.051 22.9568 72 118 ALA N 526.316 55.4017 73 120 ALA N 568.182 32.2831 74 121 MET N 555.556 21.6049 75 122 MET N 500 50 76 123 GLN N 628.931 15.8222 77 124 ALA N 555.556 27.7778 78 125 LEU N 526.316 55.4017 79 127 GLY N 552.486 33.5765 80 129 ARG N 534.759 37.1758 81 132 GLU N 476.19 45.3515 82 133 SER N 588.235 69.2042 83 134 LEU N 500 75 84 135 ASP N 552.486 27.4717 85 136 LEU N 497.512 32.1774 86 137 ARG N 476.19 31.746 87 139 HIS N 625 156.25 88 141 LYS N 555.556 154.321 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Software_label $NMRView stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type I(+,-) _T2_value_units ms _Mol_system_component_name cChimeraX-A162H _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 10 LEU N 153.846 7.10059 . . 2 13 ARG N 147.059 6.48789 . . 3 22 ALA N 78.125 1.2207 . . 4 23 ALA N 76.3359 1.74815 . . 5 24 VAL N 58.8235 1.7301 . . 6 25 GLU N 78.7402 1.24 . . 7 26 GLN N 91.7431 4.2084 . . 8 27 LEU N 80 1.28 . . 9 28 THR N 91.7431 2.52504 . . 10 29 GLU N 71.9424 2.07029 . . 11 30 GLU N 80.6452 1.95109 . . 12 31 GLN N 69.4444 0.964506 . . 13 32 LYS N 75.7002 0.630358 . . 14 33 ASN N 71.9424 1.55271 . . 15 34 GLU N 84.7458 1.43637 . . 16 35 PHE N 64.1026 2.05457 . . 17 36 LYS N 62.8931 1.18666 . . 18 39 PHE N 71.9424 2.58786 . . 19 40 ASP N 70.4225 2.9756 . . 20 41 ILE N 79.6178 0.69729 . . 21 43 VAL N 26.3158 1.38504 . . 22 44 LEU N 49.0196 1.68205 . . 23 46 ALA N 86.2069 2.97265 . . 24 48 ASP N 68.9655 2.37812 . . 25 49 GLY N 80 2.56 . . 26 50 SER N 81.3008 3.30491 . . 27 51 ILE N 64.9351 2.95159 . . 28 52 SER N 50 5 . . 29 55 GLU N 57.1429 1.95918 . . 30 56 LEU N 58.4795 3.41986 . . 31 57 GLY N 67.5676 2.28269 . . 32 58 LYS N 68.4932 1.40739 . . 33 59 VAL N 66.2252 1.75431 . . 34 60 MET N 68.4932 2.34566 . . 35 61 ARG N 69.4444 0.964506 . . 36 62 MET N 71.4286 2.04082 . . 37 63 LEU N 80 1.28 . . 38 64 GLY N 83.3333 2.77778 . . 39 65 GLN N 75.7576 1.14784 . . 40 68 THR N 89.2857 2.39158 . . 41 70 GLU N 84.0336 2.82466 . . 42 71 GLU N 68.9655 0.951249 . . 43 73 GLN N 76.3359 1.74815 . . 44 74 GLU N 72.4638 1.0502 . . 45 75 MET N 73.5294 2.16263 . . 46 76 ILE N 56.8182 2.25981 . . 47 77 ASP N 66.2252 2.63146 . . 48 78 GLU N 85.4701 2.19154 . . 49 80 ASP N 61.7284 3.81039 . . 50 81 GLU N 95.2381 2.72109 . . 51 82 ASP N 72.9927 2.13117 . . 52 83 GLY N 75.7576 1.14784 . . 53 84 SER N 77.5194 2.4037 . . 54 85 GLY N 79.3651 1.88964 . . 55 86 THR N 62.5 1.5625 . . 56 87 VAL N 72.9927 4.26235 . . 57 88 ASP N 75.7576 3.44353 . . 58 89 PHE N 70.922 1.00599 . . 59 90 ASP N 80.5153 0.90758 . . 60 92 PHE N 64.9351 3.79491 . . 61 94 VAL N 71.9424 3.10543 . . 62 96 MET N 58.8235 2.76817 . . 63 97 VAL N 43.8596 1.92367 . . 64 99 CYS N 65.3595 2.9903 . . 65 103 ASP N 55.8659 4.6815 . . 66 105 GLU N 98.0392 3.84468 . . 67 115 ARG N 47.619 4.53515 . . 68 118 ALA N 45.4545 6.19835 . . 69 119 ASP N 102.041 5.20616 . . 70 120 ALA N 64.9351 0.843313 . . 71 122 MET N 67.1141 4.05387 . . 72 123 GLN N 67.5676 1.36961 . . 73 124 ALA N 65.3595 0.854372 . . 74 125 LEU N 58.4795 3.41986 . . 75 127 GLY N 67.5676 1.36961 . . 76 129 ARG N 76.9231 1.77515 . . 77 132 GLU N 97.0874 4.71298 . . 78 133 SER N 81.9672 3.35931 . . 79 134 LEU N 102.041 13.536 . . 80 135 ASP N 84.7458 1.43637 . . 81 136 LEU N 126.263 1.27538 . . 82 137 ARG N 99.0099 3.92118 . . 83 141 LYS N 370.37 54.8697 . . stop_ save_ save_heteronuclear_T2_list_2 _Saveframe_category T2_relaxation _Details . loop_ _Software_label $NMRView stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_2 _Spectrometer_frequency_1H 600 _T2_coherence_type I(+,-) _T2_value_units ms _Mol_system_component_name cChimeraX-A162H _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 9 GLY N 147.059 8.65052 . . 2 10 LEU N 128.205 3.28731 . . 3 13 ARG N 129.87 5.05988 . . 4 14 GLY N 126.582 9.61384 . . 5 22 ALA N 55.8659 2.1847 . . 6 23 ALA N 50 5 . . 7 24 VAL N 41.6667 5.20833 . . 8 25 GLU N 55.5556 6.17284 . . 9 26 GLN N 69.9301 4.89021 . . 10 27 LEU N 57.8035 4.34361 . . 11 28 THR N 64.5161 4.9948 . . 12 29 GLU N 58.8235 6.92042 . . 13 30 GLU N 52.6316 5.54017 . . 14 31 GLN N 54.3478 4.43053 . . 15 32 LYS N 52.6316 5.54017 . . 16 33 ASN N 62.1118 3.85788 . . 17 35 PHE N 55.5556 6.17284 . . 18 36 LYS N 50 10 . . 19 39 PHE N 60.241 5.44346 . . 20 40 ASP N 45.4545 4.13223 . . 21 41 ILE N 52.6316 5.54017 . . 22 44 LEU N 43.4783 7.56144 . . 23 46 ALA N 58.8235 6.92042 . . 24 47 GLU N 66.6667 8.88889 . . 25 48 ASP N 58.4795 4.44581 . . 26 49 GLY N 66.6667 8.88889 . . 27 50 SER N 58.8235 6.92042 . . 28 51 ILE N 66.6667 13.3333 . . 29 52 SER N 43.4783 5.67108 . . 30 53 THR N 26.3158 2.77008 . . 31 55 GLU N 43.4783 7.56144 . . 32 56 LEU N 35.7143 10.2041 . . 33 57 GLY N 55.5556 12.3457 . . 34 58 LYS N 52.6316 5.54017 . . 35 59 VAL N 52.6316 8.31025 . . 36 60 MET N 47.619 11.3379 . . 37 61 ARG N 63.2911 3.60519 . . 38 62 MET N 45.4545 6.19835 . . 39 63 LEU N 58.8235 10.3806 . . 40 64 GLY N 62.8931 5.93331 . . 41 65 GLN N 51.5464 3.71984 . . 42 66 ASN N 74.6269 7.23992 . . 43 68 THR N 64.5161 4.9948 . . 44 70 GLU N 61.3497 4.89292 . . 45 71 GLU N 51.8135 2.41617 . . 46 73 GLN N 51.5464 3.98555 . . 47 74 GLU N 47.619 4.53515 . . 48 75 MET N 52.6316 8.31025 . . 49 77 ASP N 37.037 9.60219 . . 50 78 GLU N 57.8035 4.67774 . . 51 81 GLU N 66.6667 17.7778 . . 52 82 ASP N 55.5556 6.17284 . . 53 84 SER N 54.9451 4.22654 . . 54 85 GLY N 55.5556 6.17284 . . 55 86 THR N 47.619 11.3379 . . 56 87 VAL N 62.5 15.625 . . 57 88 ASP N 47.619 11.3379 . . 58 89 PHE N 58.8235 6.92042 . . 59 90 ASP N 52.6316 5.54017 . . 60 92 PHE N 55.5556 15.4321 . . 61 94 VAL N 52.6316 8.31025 . . 62 96 MET N 40 11.2 . . 63 97 VAL N 50 7.5 . . 64 99 CYS N 38.3142 2.05517 . . 65 103 ASP N 58.8235 6.92042 . . 66 105 GLU N 97.0874 6.59817 . . 67 115 ARG N 37.037 2.74348 . . 68 118 ALA N 50 7.5 . . 69 119 ASP N 45.4545 6.19835 . . 70 120 ALA N 47.619 6.80272 . . 71 121 MET N 50 5 . . 72 122 MET N 41.6667 12.1528 . . 73 123 GLN N 76.9231 4.14201 . . 74 124 ALA N 45.4545 4.13223 . . 75 125 LEU N 25.641 3.94477 . . 76 127 GLY N 32.2581 2.08117 . . 77 129 ARG N 55.5556 6.17284 . . 78 132 GLU N 91.7431 5.05008 . . 79 133 SER N 105.263 4.43213 . . 80 135 ASP N 92.5926 2.57202 . . 81 136 LEU N 101.01 6.12182 . . 82 137 ARG N 86.2069 4.45898 . . 83 138 ALA N 95.2381 2.72109 . . 84 139 HIS N 136.986 18.7652 . . 85 141 LYS N 350.877 9.84918 . . stop_ save_