data_25034 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Amide 1H and 15N chemical shift assignments and 15N relaxation parameters of the troponin C-troponin I hybrid proteins cChimera ; _BMRB_accession_number 25034 _BMRB_flat_file_name bmr25034.str _Entry_type original _Submission_date 2014-06-20 _Accession_date 2014-06-20 _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 Sykes Brian D. . 3 Julien Olivier . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 2 T1_relaxation 2 T2_relaxation 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 171 "15N chemical shifts" 95 "T1 relaxation values" 181 "T2 relaxation values" 182 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-09-26 update BMRB 'update entry citation' 2014-09-18 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25035 'troponin C-troponin I hybrid proteins cChimeraX' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Versatile cardiac troponin chimera for muscle protein structural biology and drug discovery.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25010113 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pineda-Sanabria Sandra E. . 2 Julien Olivier . . 3 Sykes Brian D. . stop_ _Journal_abbreviation 'ACS Chem. Biol.' _Journal_name_full 'ACS chemical biology' _Journal_volume 9 _Journal_issue 9 _Journal_ISSN 1554-8937 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2121 _Page_last 2130 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'cChimera Ca2+ bound' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label cChimera $cChimera 'CALCIUM ION' $entity_CA stop_ _System_molecular_weight 15977 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_cChimera _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common cChimera _Molecular_mass 15937 _Mol_thiol_state 'all free' loop_ _Biological_function 'Cardiac muscle contraction' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 141 _Mol_residue_sequence ; MHHHHHHGGENLYFQGMDDI YKAAVEQLTEEQKNEFKAAF DIFVLGAEDGSISTKELGKV MRMLGQNPTPEELQEMIDEV DEDGSGTVDFDEFLVMMVRC MKDDSLVPPGSRRVRISADA MMQALLGARAKESLDLRAHL K ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -16 MET 2 -15 HIS 3 -14 HIS 4 -13 HIS 5 -12 HIS 6 -11 HIS 7 -10 HIS 8 -9 GLY 9 -8 GLY 10 -7 GLU 11 -6 ASN 12 -5 LEU 13 -4 TYR 14 -3 PHE 15 -2 GLN 16 -1 GLY 17 1 MET 18 2 ASP 19 3 ASP 20 4 ILE 21 5 TYR 22 6 LYS 23 7 ALA 24 8 ALA 25 9 VAL 26 10 GLU 27 11 GLN 28 12 LEU 29 13 THR 30 14 GLU 31 15 GLU 32 16 GLN 33 17 LYS 34 18 ASN 35 19 GLU 36 20 PHE 37 21 LYS 38 22 ALA 39 23 ALA 40 24 PHE 41 25 ASP 42 26 ILE 43 27 PHE 44 28 VAL 45 29 LEU 46 30 GLY 47 31 ALA 48 32 GLU 49 33 ASP 50 34 GLY 51 35 SER 52 36 ILE 53 37 SER 54 38 THR 55 39 LYS 56 40 GLU 57 41 LEU 58 42 GLY 59 43 LYS 60 44 VAL 61 45 MET 62 46 ARG 63 47 MET 64 48 LEU 65 49 GLY 66 50 GLN 67 51 ASN 68 52 PRO 69 53 THR 70 54 PRO 71 55 GLU 72 56 GLU 73 57 LEU 74 58 GLN 75 59 GLU 76 60 MET 77 61 ILE 78 62 ASP 79 63 GLU 80 64 VAL 81 65 ASP 82 66 GLU 83 67 ASP 84 68 GLY 85 69 SER 86 70 GLY 87 71 THR 88 72 VAL 89 73 ASP 90 74 PHE 91 75 ASP 92 76 GLU 93 77 PHE 94 78 LEU 95 79 VAL 96 80 MET 97 81 MET 98 82 VAL 99 83 ARG 100 84 CYS 101 85 MET 102 86 LYS 103 87 ASP 104 88 ASP 105 89 SER 106 90 LEU 107 91 VAL 108 92 PRO 109 93 PRO 110 94 GLY 111 95 SER 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 ALA 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 2015-11-25 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 15385 F104W 63.12 161 98.88 98.88 1.34e-53 BMRB 15388 F153W 63.12 161 98.88 98.88 1.34e-53 BMRB 15400 F153(FTR) 63.12 161 98.88 98.88 1.56e-53 BMRB 15427 F104(FTR) 63.12 161 98.88 98.88 1.34e-53 BMRB 16190 cNTnC 63.12 89 98.88 98.88 2.23e-54 BMRB 16752 TnC 63.12 161 98.88 98.88 5.38e-54 BMRB 17103 cNTnC 63.12 89 98.88 98.88 5.48e-55 BMRB 19789 cNTnC 63.12 89 98.88 98.88 5.48e-55 BMRB 25120 cTnC 63.12 161 98.88 98.88 1.76e-53 BMRB 25495 cNTnC 63.12 89 98.88 98.88 5.48e-55 BMRB 25797 entity_1 63.12 89 97.75 97.75 2.26e-53 PDB 1AJ4 "Structure Of Calcium-Saturated Cardiac Troponin C, Nmr, 1 Structure" 61.70 161 98.85 98.85 4.90e-52 PDB 1AP4 "Regulatory Domain Of Human Cardiac Troponin C In The Calcium-Saturated State, Nmr, 40 Structures" 63.12 89 98.88 98.88 5.48e-55 PDB 1DTL "Crystal Structure Of Calcium-Saturated (3ca2+) Cardiac Troponin C Complexed With The Calcium Sensitizer Bepridil At 2.15 A Reso" 63.12 161 98.88 98.88 1.74e-53 PDB 1J1D "Crystal Structure Of The 46kda Domain Of Human Cardiac Troponin In The Ca2+ Saturated Form" 63.12 161 98.88 98.88 1.74e-53 PDB 1J1E "Crystal Structure Of The 52kda Domain Of Human Cardiac Troponin In The Ca2+ Saturated Form" 63.12 161 98.88 98.88 1.74e-53 PDB 1LA0 "Solution Structure Of Calcium Saturated Cardiac Troponin C In The Troponin C-Troponin I Complex" 63.12 161 98.88 98.88 5.38e-54 PDB 1LXF "Structure Of The Regulatory N-Domain Of Human Cardiac Troponin C In Complex With Human Cardiac Troponin-I(147- 163) And Bepridi" 63.12 89 98.88 98.88 5.48e-55 PDB 1MXL "Structure Of Cardiac Troponin C-troponin I Complex" 63.12 89 98.88 98.88 5.48e-55 PDB 1SPY "Regulatory Domain Of Human Cardiac Troponin C In The Calcium-Free State, Nmr, 40 Structures" 63.12 89 98.88 98.88 5.48e-55 PDB 1WRK "Crystal Structure Of The N-Terminal Domain Of Human Cardiac Troponin C In Complex With Trifluoperazine (Orthrombic Crystal Form" 62.41 88 98.86 98.86 1.41e-53 PDB 1WRL "Crystal Structure Of The N-Terminal Domain Of Human Cardiac Troponin C In Complex With Trifluoperazine (Monoclinic Crystal Form" 62.41 88 98.86 98.86 1.41e-53 PDB 2CTN "Structure Of Calcium-Saturated Cardiac Troponin C, Nmr, 30 Structures" 61.70 89 98.85 98.85 4.64e-53 PDB 2JT0 "Solution Structure Of F104w Cardiac Troponin C" 63.12 161 98.88 98.88 1.34e-53 PDB 2JT3 "Solution Structure Of F153w Cardiac Troponin C" 63.12 161 98.88 98.88 1.34e-53 PDB 2JT8 "Solution Structure Of The F153-To-5-Flurotryptophan Mutant Of Human Cardiac Troponin C" 63.12 161 98.88 98.88 1.56e-53 PDB 2JTZ "Solution Structure And Chemical Shift Assignments Of The F104-To-5-Flurotryptophan Mutant Of Cardiac Troponin C" 63.12 161 98.88 98.88 1.56e-53 PDB 2KFX "Structure Of The N-Terminal Domain Of Human Cardiac Troponin C Bound To Calcium Ion And To The Inhibitor W7" 63.12 89 98.88 98.88 2.23e-54 PDB 2KGB "Nmr Solution Of The Regulatory Domain Cardiac F77w-Troponin C In Complex With The Cardiac Troponin I 144-163 Switch Peptide" 63.12 89 97.75 98.88 1.63e-54 PDB 2KRD "Solution Structure Of The Regulatory Domain Of Human Cardiac C In Complex With The Switch Region Of Cardiac Troponin I A" 63.12 89 98.88 98.88 5.48e-55 PDB 2L1R "The Structure Of The Calcium-Sensitizer, Dfbp-O, In Complex With The N-Domain Of Troponin C And The Switch Region Of Troponin I" 63.12 89 98.88 98.88 5.48e-55 PDB 2MKP "N Domain Of Cardiac Troponin C Bound To The Switch Fragment Of Fast Skeletal Troponin I At Ph 6" 63.12 89 98.88 98.88 5.48e-55 PDB 2MZP "Structure And Dynamics Of The Acidosis-resistant A162h Mutant Of The Switch Region Of Troponin I Bound To The Regulatory Domain" 63.12 89 98.88 98.88 5.48e-55 PDB 3SD6 "Crystal Structure Of The Amino-terminal Domain Of Human Cardiac Troponin C In Complex With Cadmium At 1.4 Resolution." 63.12 89 98.88 98.88 5.48e-55 PDB 3SWB "Crystal Structure Of The Amino-terminal Domain Of Human Cardiac Troponin C In Complex With Cadmium At 1.7 A Resolution" 63.12 89 98.88 98.88 5.48e-55 PDB 4GJE "Crystal Structure Of The Refolded Amino-terminal Domain Of Human Cardiac Troponin C In Complex With Cadmium" 63.12 89 98.88 98.88 5.48e-55 PDB 4GJF "Crystal Structure Of The Amino-terminal Domain Of Human Cardiac Troponin C Mutant L29q In Complex With Cadmium" 63.12 89 97.75 97.75 5.68e-54 DBJ BAA02369 "cardiac troponin C [Gallus gallus]" 63.12 161 98.88 98.88 5.38e-54 DBJ BAG36483 "unnamed protein product [Homo sapiens]" 63.12 161 98.88 98.88 5.87e-54 EMBL CAA30736 "unnamed protein product [Homo sapiens]" 63.12 161 98.88 98.88 5.87e-54 EMBL CAG46663 "TNNC1 [Homo sapiens]" 63.12 161 98.88 98.88 5.87e-54 EMBL CAG46683 "TNNC1 [Homo sapiens]" 63.12 161 98.88 98.88 5.87e-54 GB AAA36772 "slow twitch skeletal/cardiac muscle troponin C [Homo sapiens]" 63.12 161 98.88 98.88 5.87e-54 GB AAA37492 "slow/cardiac troponin C, partial [Mus musculus]" 63.12 161 98.88 98.88 5.81e-54 GB AAA37493 "slow/cardiac troponin C [Mus musculus]" 63.12 161 98.88 98.88 5.81e-54 GB AAA48654 "slow muscle troponin C [Gallus gallus]" 63.12 161 98.88 98.88 5.38e-54 GB AAB91994 "cardiac ventricular troponin C [Homo sapiens]" 63.12 160 98.88 98.88 5.69e-54 PIR S07450 "troponin C - quail [Phasianidae gen. sp.]" 63.12 161 97.75 98.88 1.27e-53 PIR TPHUCC "troponin C, cardiac and slow skeletal muscle - human" 63.12 161 98.88 98.88 5.87e-54 PRF 1403394A "slow/cardiac troponin C [Phasianidae gen. sp.]" 63.12 161 97.75 98.88 1.27e-53 PRF 1510257A "troponin C" 63.12 161 98.88 98.88 5.21e-54 PRF 750650A "troponin c,cardiac" 63.12 161 98.88 98.88 5.21e-54 REF NP_001029277 "troponin C, slow skeletal and cardiac muscles [Rattus norvegicus]" 63.12 161 98.88 98.88 5.81e-54 REF NP_001029523 "troponin C, slow skeletal and cardiac muscles [Bos taurus]" 63.12 161 98.88 98.88 5.21e-54 REF NP_001123715 "troponin C, slow skeletal and cardiac muscles [Sus scrofa]" 63.12 161 98.88 98.88 5.21e-54 REF NP_001272501 "troponin C, slow skeletal and cardiac muscles [Capra hircus]" 63.12 161 98.88 98.88 5.21e-54 REF NP_001291793 "troponin C type 1 (slow) [Ailuropoda melanoleuca]" 63.12 161 98.88 98.88 6.20e-54 SP P02591 "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" 63.12 161 98.88 98.88 5.87e-54 SP P05936 "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" 63.12 161 97.75 98.88 1.27e-53 SP P09860 "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" 63.12 161 98.88 98.88 5.38e-54 SP P19123 "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" 63.12 161 98.88 98.88 5.81e-54 SP P63315 "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" 63.12 161 98.88 98.88 5.21e-54 TPG DAA16908 "TPA: troponin C, slow skeletal and cardiac muscles [Bos taurus]" 63.12 161 98.88 98.88 5.21e-54 stop_ 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 $cChimera '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 $cChimera 'recombinant technology' . Escherichia coli . pet3a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'pH 6.9' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $cChimera . 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 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_spectrometer_3 _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_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HNHA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _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_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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 temperature 273 . K pH 6.9 . pH pressure 1 . atm 'ionic strength' 0.1 . M 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 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_cChim _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D HNHA' 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 cChimera _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 -7 10 GLU H H 8.2591 0.0027 1 2 -7 10 GLU HA H 4.2367 0.0000 1 3 -7 10 GLU HB2 H 1.9518 0.0023 1 4 -7 10 GLU HB3 H 2.0883 0.0017 1 5 -7 10 GLU HG2 H 2.3082 0.0044 1 6 -7 10 GLU N N 121.9319 0.0407 1 7 -6 11 ASN HA H 4.2315 0.0000 1 8 7 23 ALA H H 7.8730 0.0033 1 9 7 23 ALA HA H 4.1536 0.0000 1 10 7 23 ALA HB H 1.4253 0.0000 1 11 7 23 ALA N N 120.9253 0.1550 1 12 8 24 ALA H H 7.5908 0.0043 1 13 8 24 ALA HA H 4.1670 0.0000 1 14 8 24 ALA HB H 1.5708 0.0000 1 15 8 24 ALA N N 120.2251 0.0342 1 16 9 25 VAL H H 7.9743 0.0031 1 17 9 25 VAL N N 119.3203 0.0221 1 18 10 26 GLU H H 7.6963 0.0042 1 19 10 26 GLU HA H 4.1052 0.0000 1 20 10 26 GLU N N 118.3440 0.0295 1 21 11 27 GLN H H 7.3897 0.0040 1 22 11 27 GLN HA H 4.2980 0.0000 1 23 11 27 GLN N N 114.8566 0.0447 1 24 12 28 LEU H H 7.3909 0.0043 1 25 12 28 LEU HA H 4.5147 0.0000 1 26 12 28 LEU N N 120.9264 0.0435 1 27 13 29 THR H H 8.9428 0.0042 1 28 13 29 THR HA H 4.6199 0.0000 1 29 13 29 THR N N 114.0266 0.0736 1 30 14 30 GLU H H 9.0267 0.0090 1 31 14 30 GLU HA H 3.9627 0.0000 1 32 14 30 GLU N N 121.7352 0.0546 1 33 15 31 GLU H H 8.6268 0.0127 1 34 15 31 GLU HA H 4.0578 0.0000 1 35 15 31 GLU N N 117.7833 0.0366 1 36 16 32 GLN H H 7.8681 0.0037 1 37 16 32 GLN HA H 3.8599 0.0000 1 38 16 32 GLN N N 119.3427 0.0277 1 39 17 33 LYS H H 8.5935 0.0022 1 40 17 33 LYS HA H 4.0458 0.0000 1 41 17 33 LYS N N 118.8902 0.0538 1 42 18 34 ASN H H 8.5648 0.0039 1 43 18 34 ASN HA H 4.5513 0.0000 1 44 18 34 ASN N N 117.9887 0.0330 1 45 19 35 GLU H H 7.9974 0.0074 1 46 19 35 GLU N N 123.6238 0.0450 1 47 20 36 PHE H H 8.4468 0.0024 1 48 20 36 PHE HA H 4.8912 0.0000 1 49 20 36 PHE N N 117.6121 0.0045 1 50 21 37 LYS H H 8.9509 0.0059 1 51 21 37 LYS HA H 4.0123 0.0000 1 52 21 37 LYS N N 122.7630 0.0282 1 53 22 38 ALA H H 7.8137 0.0026 1 54 22 38 ALA HB H 1.5882 0.0000 1 55 22 38 ALA N N 121.5799 0.0351 1 56 23 39 ALA H H 7.8227 0.0000 1 57 23 39 ALA N N 120.7372 0.0000 1 58 25 41 ASP H H 8.5933 0.0041 1 59 25 41 ASP HA H 4.2190 0.0000 1 60 25 41 ASP N N 116.7704 0.0406 1 61 26 42 ILE H H 7.2566 0.0050 1 62 26 42 ILE HA H 3.7954 0.0000 1 63 26 42 ILE N N 119.3406 0.0321 1 64 27 43 PHE H H 8.2451 0.0024 1 65 27 43 PHE N N 123.3348 0.0290 1 66 28 44 VAL H H 7.5501 0.0034 1 67 28 44 VAL HA H 3.9960 0.0000 1 68 28 44 VAL N N 106.1144 0.0338 1 69 29 45 LEU H H 7.2980 0.0038 1 70 29 45 LEU HA H 4.0789 0.0000 1 71 29 45 LEU N N 125.8897 0.0208 1 72 30 46 GLY H H 8.8618 0.0030 1 73 30 46 GLY N N 112.2509 0.0370 1 74 31 47 ALA H H 7.9948 0.0039 1 75 31 47 ALA HA H 4.4397 0.0000 1 76 31 47 ALA HB H 1.4969 0.0000 1 77 31 47 ALA N N 124.2514 0.0278 1 78 32 48 GLU H H 9.1485 0.0022 1 79 32 48 GLU N N 124.8732 0.0119 1 80 33 49 ASP H H 8.1829 0.0041 1 81 33 49 ASP HA H 4.7443 0.0000 1 82 33 49 ASP N N 115.8668 0.0313 1 83 34 50 GLY H H 7.6196 0.0057 1 84 34 50 GLY HA2 H 3.8611 0.0000 2 85 34 50 GLY N N 105.7531 0.0561 1 86 35 51 SER H H 7.5605 0.0072 1 87 35 51 SER HA H 4.9145 0.0000 1 88 35 51 SER N N 113.3550 0.0262 1 89 36 52 ILE H H 8.7848 0.0040 1 90 36 52 ILE HA H 3.7499 0.0000 1 91 36 52 ILE N N 119.5204 0.0384 1 92 37 53 SER H H 9.4557 0.0039 1 93 37 53 SER HA H 5.0754 0.0000 1 94 37 53 SER N N 126.0605 0.0621 1 95 38 54 THR H H 8.8245 0.0012 1 96 38 54 THR N N 111.8692 0.0329 1 97 39 55 LYS H H 8.0569 0.0051 1 98 39 55 LYS HA H 4.0541 0.0000 1 99 39 55 LYS N N 123.2590 0.0245 1 100 40 56 GLU H H 7.7100 0.0044 1 101 40 56 GLU HA H 4.1743 0.0000 1 102 40 56 GLU N N 119.4820 0.0371 1 103 41 57 LEU H H 8.3393 0.0013 1 104 41 57 LEU N N 119.3003 0.0199 1 105 42 58 GLY H H 8.5070 0.0057 1 106 42 58 GLY HA2 H 3.9522 0.0000 2 107 42 58 GLY N N 106.0082 0.0222 1 108 43 59 LYS H H 7.3237 0.0024 1 109 43 59 LYS N N 120.9288 0.0265 1 110 44 60 VAL H H 7.5732 0.0045 1 111 44 60 VAL HA H 3.6187 0.0000 1 112 44 60 VAL N N 119.6193 0.0313 1 113 45 61 MET H H 8.4246 0.0057 1 114 45 61 MET HA H 4.1848 0.0000 1 115 45 61 MET N N 116.9251 0.0331 1 116 46 62 ARG H H 8.1338 0.0053 1 117 46 62 ARG N N 118.8399 0.0127 1 118 47 63 MET H H 7.8844 0.0052 1 119 47 63 MET HA H 4.2162 0.0000 1 120 47 63 MET N N 122.3923 0.0307 1 121 48 64 LEU H H 7.5087 0.0039 1 122 48 64 LEU HA H 4.3895 0.0000 1 123 48 64 LEU N N 117.6717 0.0347 1 124 49 65 GLY H H 7.8804 0.0037 1 125 49 65 GLY HA2 H 3.8196 0.0000 2 126 49 65 GLY HA3 H 4.1929 0.0000 2 127 49 65 GLY N N 107.5871 0.0524 1 128 50 66 GLN H H 8.0283 0.0030 1 129 50 66 GLN HA H 4.2372 0.0000 1 130 50 66 GLN N N 118.1569 0.0046 1 131 51 67 ASN H H 8.7121 0.0067 1 132 51 67 ASN HA H 5.1595 0.0000 1 133 51 67 ASN N N 116.7855 0.0795 1 134 53 69 THR H H 8.8373 0.0000 1 135 53 69 THR N N 114.4821 0.0000 1 136 55 71 GLU H H 8.7725 0.0016 1 137 55 71 GLU N N 117.3173 0.0098 1 138 56 72 GLU H H 7.8127 0.0025 1 139 56 72 GLU N N 121.6761 0.0353 1 140 57 73 LEU H H 8.1191 0.0038 1 141 57 73 LEU N N 120.0304 0.0171 1 142 58 74 GLN H H 7.9936 0.0000 1 143 58 74 GLN N N 117.9469 0.0000 1 144 59 75 GLU H H 7.9220 0.0037 1 145 59 75 GLU HA H 4.0314 0.0000 1 146 59 75 GLU N N 119.2013 0.0257 1 147 60 76 MET H H 7.6244 0.0046 1 148 60 76 MET HA H 3.9001 0.0000 1 149 60 76 MET N N 117.5127 0.0192 1 150 61 77 ILE H H 7.3252 0.0031 1 151 61 77 ILE N N 118.0138 0.0091 1 152 62 78 ASP H H 8.7429 0.0023 1 153 62 78 ASP N N 119.4413 0.0000 1 154 63 79 GLU H H 7.5725 0.0048 1 155 63 79 GLU HA H 3.9941 0.0000 1 156 63 79 GLU N N 116.0632 0.0380 1 157 64 80 VAL H H 7.2109 0.0035 1 158 64 80 VAL HA H 4.5722 0.0000 1 159 64 80 VAL N N 107.1272 0.0585 1 160 65 81 ASP H H 7.5607 0.0000 1 161 65 81 ASP N N 121.9785 0.0000 1 162 66 82 GLU H H 8.5063 0.0051 1 163 66 82 GLU HA H 4.0919 0.0000 1 164 66 82 GLU N N 128.4340 0.0413 1 165 67 83 ASP H H 7.9465 0.0043 1 166 67 83 ASP HA H 4.6918 0.0000 1 167 67 83 ASP N N 114.3806 0.0481 1 168 68 84 GLY H H 7.7256 0.0056 1 169 68 84 GLY HA2 H 3.7590 0.0000 2 170 68 84 GLY HA3 H 3.8542 0.0000 2 171 68 84 GLY N N 108.9591 0.0360 1 172 69 85 SER H H 8.4747 0.0042 1 173 69 85 SER HA H 4.2140 0.0000 1 174 69 85 SER N N 116.7026 0.0373 1 175 70 86 GLY H H 10.8406 0.0033 1 176 70 86 GLY HA2 H 3.5001 0.0000 2 177 70 86 GLY HA3 H 4.2023 0.0000 2 178 70 86 GLY N N 116.5515 0.0123 1 179 71 87 THR H H 7.6349 0.0048 1 180 71 87 THR HA H 4.9246 0.0000 1 181 71 87 THR N N 107.6691 0.0457 1 182 72 88 VAL H H 9.7520 0.0049 1 183 72 88 VAL HA H 5.0201 0.0000 1 184 72 88 VAL N N 127.2945 0.0479 1 185 73 89 ASP H H 8.7785 0.0042 1 186 73 89 ASP HA H 5.0793 0.0000 1 187 73 89 ASP N N 129.0031 0.0400 1 188 74 90 PHE H H 8.5519 0.0040 1 189 74 90 PHE N N 118.1654 0.0599 1 190 75 91 ASP H H 7.6156 0.0049 1 191 75 91 ASP HA H 3.9485 0.0000 1 192 75 91 ASP N N 116.9802 0.0655 1 193 76 92 GLU H H 8.1890 0.0043 1 194 76 92 GLU HA H 4.0621 0.0000 1 195 76 92 GLU N N 120.8196 0.0534 1 196 77 93 PHE H H 9.0180 0.0022 1 197 77 93 PHE N N 123.2188 0.0297 1 198 78 94 LEU H H 7.8275 0.0000 1 199 78 94 LEU N N 118.5530 0.0129 1 200 79 95 VAL H H 6.8107 0.0000 1 201 79 95 VAL N N 117.6666 0.0069 1 202 80 96 MET H H 8.0453 0.0011 1 203 80 96 MET HA H 3.9581 0.0000 1 204 80 96 MET N N 120.1555 0.0578 1 205 82 98 VAL H H 8.1904 0.0000 1 206 82 98 VAL N N 116.5870 0.0000 1 207 84 100 CYS H H 7.7996 0.0013 1 208 84 100 CYS N N 115.8189 0.0189 1 209 85 101 MET H H 7.9239 0.0029 1 210 85 101 MET N N 120.0201 0.0700 1 211 86 102 LYS H H 7.8048 0.0000 1 212 86 102 LYS N N 121.0592 0.0000 1 213 146 114 VAL H H 8.1190 0.0235 1 214 146 114 VAL N N 121.1590 0.0458 1 215 147 115 ARG H H 8.3292 0.0041 1 216 147 115 ARG HA H 4.4580 0.0007 1 217 147 115 ARG N N 125.2396 0.0178 1 218 148 116 ILE H H 8.0789 0.0027 1 219 148 116 ILE HB H 1.7893 0.0000 1 220 148 116 ILE N N 121.5181 0.0246 1 221 150 118 ALA H H 8.6549 0.0010 1 222 150 118 ALA N N 128.2852 0.0000 1 223 151 119 ASP H H 8.4699 0.0039 1 224 151 119 ASP HA H 4.3179 0.0000 1 225 151 119 ASP N N 116.0516 0.0213 1 226 152 120 ALA H H 7.7862 0.0042 1 227 152 120 ALA HA H 4.1198 0.0000 1 228 152 120 ALA N N 122.6803 0.0341 1 229 153 121 MET H H 8.1796 0.0039 1 230 153 121 MET N N 118.6461 0.0092 1 231 154 122 MET H H 8.4838 0.0060 1 232 154 122 MET HA H 4.3877 0.0000 1 233 154 122 MET N N 117.2705 0.0684 1 234 155 123 GLN H H 8.1537 0.0066 1 235 155 123 GLN HA H 4.0042 0.0000 1 236 155 123 GLN N N 118.3606 0.0380 1 237 156 124 ALA H H 7.8681 0.0027 1 238 156 124 ALA HB H 1.5014 0.0000 1 239 156 124 ALA N N 121.4586 0.0000 1 240 157 125 LEU H H 7.9822 0.0078 1 241 157 125 LEU HA H 4.1642 0.0000 1 242 157 125 LEU N N 116.1927 0.0000 1 243 158 126 LEU H H 8.2556 0.0037 1 244 158 126 LEU HA H 4.3333 0.0000 1 245 158 126 LEU N N 116.0763 0.0000 1 246 159 127 GLY H H 7.8691 0.0022 1 247 159 127 GLY HA2 H 3.9925 0.0000 2 248 159 127 GLY N N 108.6521 0.0000 1 249 160 128 ALA H H 8.1705 0.0040 1 250 160 128 ALA HA H 4.2659 0.0035 1 251 160 128 ALA HB H 1.4412 0.0068 1 252 160 128 ALA N N 124.0892 0.0408 1 253 161 129 ARG H H 8.0172 0.0021 1 254 161 129 ARG HA H 4.2464 0.0000 1 255 161 129 ARG HB2 H 1.9271 0.0047 2 256 161 129 ARG HB3 H 1.8210 0.0090 2 257 161 129 ARG HG2 H 1.6950 0.0000 2 258 161 129 ARG N N 118.0673 0.0097 1 259 169 137 ARG H H 8.1648 0.0000 1 260 169 137 ARG N N 119.4646 0.0000 1 261 170 138 ALA H H 7.9755 0.0000 1 262 170 138 ALA N N 123.0286 0.0000 1 263 172 140 LEU H H 8.1493 0.0000 1 264 172 140 LEU N N 122.8658 0.0000 1 265 173 141 LYS H H 7.7505 0.0000 1 266 173 141 LYS N N 126.6915 0.0000 1 stop_ save_ save_heteronuclear_T1_cChim500 _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 500 _T1_coherence_type Sz _T1_value_units ms _Mol_system_component_name cChimera _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 23 ALA N 502.513 12.6259 2 24 ALA N 515.464 13.2852 3 25 VAL N 519.481 3.50818 4 26 GLU N 534.759 14.2984 5 27 GLN N 591.716 17.5064 6 28 LEU N 595.238 17.7154 7 29 THR N 555.556 9.25926 8 30 GLU N 478.469 11.4466 9 31 GLU N 515.464 23.9133 10 32 GLN N 485.437 21.2084 11 33 LYS N 564.972 22.3435 12 34 ASN N 555.556 18.5185 13 35 GLU N 505.051 12.7538 14 36 PHE N 495.05 19.6059 15 37 LYS N 552.486 18.3145 16 38 ALA N 512.821 10.5194 17 39 ALA N 497.512 12.3759 18 40 PHE N 473.934 8.98452 19 41 ASP N 520.833 8.13802 20 42 ILE N 537.634 20.2336 21 43 PHE N 436.681 30.5105 22 44 VAL N 485.437 25.9214 23 45 LEU N 515.464 23.9133 24 47 ALA N 478.469 9.1573 25 48 GLU N 500 50 26 49 ASP N 497.512 22.2767 27 50 GLY N 465.116 15.1433 28 51 SER N 540.833 5.5575 29 52 ILE N 555.556 30.8642 30 53 SER N 662.252 35.0862 31 54 THR N 483.092 32.6729 32 55 LYS N 460.829 12.7418 33 56 GLU N 490.196 7.20877 34 57 LEU N 512.821 18.4089 35 58 GLY N 485.437 11.7824 36 59 LYS N 515.464 15.9422 37 60 VAL N 473.934 17.969 38 61 MET N 495.05 12.2537 39 62 ARG N 510.204 13.0154 40 63 MET N 510.204 18.2216 41 64 LEU N 555.556 18.5185 42 65 GLY N 543.478 8.86106 43 66 GLN N 471.698 15.5749 44 71 GLU N 505.051 15.3046 45 73 LEU N 460.829 10.6182 46 75 GLU N 534.759 14.2984 47 76 MET N 529.101 8.39842 48 77 ILE N 505.051 43.3629 49 78 ASP N 526.316 8.31025 50 79 GLU N 546.448 11.9442 51 80 VAL N 444.444 11.8519 52 81 ASP N 534.759 28.5968 53 82 GLU N 662.252 21.9289 54 83 ASP N 568.182 19.3698 55 84 GLY N 520.833 13.5634 56 85 SER N 471.698 17.7999 57 86 GLY N 512.821 21.0388 58 87 THR N 492.611 21.8399 59 88 VAL N 555.556 33.9506 60 89 ASP N 558.659 28.089 61 90 PHE N 540.541 23.3747 62 91 ASP N 561.798 18.937 63 92 GLU N 505.051 17.8553 64 93 PHE N 510.204 28.6339 65 94 LEU N 446.429 35.8737 66 95 VAL N 552.486 21.3669 67 96 MET N 534.759 11.4387 68 98 VAL N 515.464 15.9422 69 100 CYS N 460.829 19.1127 70 101 MET N 515.464 23.9133 71 102 LYS N 458.716 18.9378 72 114 VAL N 413.223 20.4904 73 115 ARG N 418.41 22.7587 74 116 ILE N 460.829 25.4837 75 118 ALA N 502.513 32.8275 76 119 ASP N 458.716 18.9378 77 120 ALA N 505.051 7.65228 78 121 MET N 520.833 10.8507 79 122 MET N 531.915 16.976 80 123 GLN N 512.821 18.4089 81 124 ALA N 505.051 17.8553 82 125 LEU N 581.395 43.9427 83 126 LEU N 512.821 26.2985 84 127 GLY N 531.915 25.464 85 128 ALA N 414.938 20.6608 86 129 ARG N 469.484 15.429 87 137 ARG N 440.529 13.5846 88 138 ALA N 436.681 17.1621 89 140 LEU N 456.621 12.5102 90 141 LYS N 859.845 12.5687 stop_ save_ save_heteronuclear_T1_cChim600 _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 Sz _T1_value_units ms _Mol_system_component_name cChimera _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 23 ALA N 602.41 10.8869 2 24 ALA N 649.351 25.2994 3 25 VAL N 613.497 18.8189 4 26 GLU N 647.249 4.60825 5 27 GLN N 709.22 20.1197 6 28 LEU N 675.676 13.6961 7 29 THR N 684.932 9.38262 8 30 GLU N 625 11.7188 9 31 GLU N 611.247 6.35159 10 32 GLN N 645.161 24.974 11 33 LYS N 649.351 16.8663 12 34 ASN N 672.948 6.34002 13 35 GLU N 606.061 11.0193 14 36 PHE N 609.756 14.8721 15 36 PHE N 636.943 12.1709 16 37 LYS N 621.118 19.2894 17 38 ALA N 657.895 12.9848 18 39 ALA N 584.795 10.2596 19 40 PHE N 625 11.7188 20 41 ASP N 606.061 25.7117 21 42 ILE N 671.141 7.65731 22 43 PHE N 671.141 49.5473 23 44 VAL N 641.026 49.3097 24 45 LEU N 653.595 25.6312 25 47 ALA N 617.284 7.62079 26 48 GLU N 746.269 44.5534 27 49 ASP N 595.238 7.08617 28 50 GLY N 602.41 25.4028 29 51 SER N 649.351 16.8663 30 52 ILE N 671.141 9.0086 31 53 SER N 699.301 39.1217 32 54 THR N 666.667 35.5556 33 55 LYS N 558.659 15.605 34 56 GLU N 632.911 28.0404 35 57 LEU N 552.486 15.262 36 58 GLY N 613.497 22.5827 37 59 LYS N 636.943 20.2848 38 60 VAL N 652.316 5.95722 39 61 MET N 617.284 26.6728 40 62 ARG N 628.536 7.50608 41 63 MET N 625 19.5312 42 64 LEU N 666.667 22.2222 43 65 GLY N 649.351 12.6497 44 66 GLN N 585.823 4.46145 45 67 ASN N 595.238 46.0601 46 71 GLU N 606.061 14.6924 47 73 LEU N 558.659 9.363 48 74 GLN N 587.889 3.80175 49 75 GLU N 621.118 11.5736 50 76 MET N 666.667 17.7778 51 77 ILE N 653.595 29.903 52 78 ASP N 617.284 22.8624 53 79 GLU N 666.667 13.3333 54 80 VAL N 666.667 88.8889 55 81 ASP N 617.284 15.2416 56 82 GLU N 847.458 35.9092 57 83 ASP N 694.444 19.2901 58 84 GLY N 602.41 14.5159 59 85 SER N 591.716 17.5064 60 86 GLY N 609.756 18.5901 61 87 THR N 529.101 19.5963 62 88 VAL N 689.655 19.025 63 89 ASP N 684.932 32.8392 64 90 PHE N 672.948 6.79288 65 91 ASP N 641.026 16.4366 66 92 GLU N 584.795 10.2596 67 93 PHE N 625 23.4375 68 94 LEU N 564.972 15.9597 69 95 VAL N 617.284 15.2416 70 96 MET N 520.833 10.8507 71 98 VAL N 595.238 31.8878 72 100 CYS N 555.556 27.7778 73 101 MET N 558.659 21.847 74 102 LYS N 666.667 26.6667 75 114 VAL N 526.316 11.0803 76 115 ARG N 534.759 8.57903 77 116 ILE N 591.716 21.0077 78 118 ALA N 625 39.0625 79 119 ASP N 625 19.5312 80 120 ALA N 617.284 11.4312 81 121 MET N 621.118 11.5736 82 123 GLN N 636.943 12.1709 83 124 ALA N 632.911 16.0231 84 125 LEU N 657.895 25.9695 85 126 LEU N 617.284 22.8624 86 127 GLY N 581.395 27.0416 87 128 ALA N 420.168 17.6541 88 137 ARG N 520.833 8.13802 89 138 ALA N 595.238 31.8878 90 140 LEU N 531.915 8.488 91 141 LYS N 932.836 5.2211 stop_ save_ save_heteronuclear_T2_cChim500 _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 500 _T2_coherence_type S(+,-) _T2_value_units ms _Mol_system_component_name cChimera _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 23 ALA N 83.3333 3.47222 . . 2 24 ALA N 90.0901 3.24649 . . 3 25 VAL N 78.125 3.66211 . . 4 26 GLU N 83.3333 2.08333 . . 5 27 GLN N 97.0874 1.88519 . . 6 28 LEU N 86.2069 3.71581 . . 7 29 THR N 102.041 4.16493 . . 8 30 GLU N 88.4956 3.91573 . . 9 31 GLU N 78.7402 2.48 . . 10 32 GLN N 77.5194 3.60555 . . 11 33 LYS N 87.7193 2.3084 . . 12 34 ASN N 87.7193 4.61681 . . 13 35 GLU N 109.89 4.83033 . . 14 36 PHE N 71.4286 1.53061 . . 15 37 LYS N 99.0099 7.84237 . . 16 38 ALA N 85.4701 2.92205 . . 17 39 ALA N 90.0901 4.05811 . . 18 40 PHE N 78.125 4.88281 . . 19 41 ASP N 89.2857 3.98597 . . 20 42 ILE N 82.6446 3.41507 . . 21 43 PHE N 57.8035 6.01423 . . 22 44 VAL N 41.6667 5.20833 . . 23 45 LEU N 80 5.76 . . 24 47 ALA N 112.36 3.7874 . . 25 48 GLU N 83.3333 4.16667 . . 26 49 ASP N 85.4701 4.38308 . . 27 50 GLY N 109.89 6.03792 . . 28 51 SER N 108.696 4.7259 . . 29 52 ILE N 82.6446 3.41507 . . 30 53 SER N 71.9424 7.246 . . 31 54 THR N 76.3359 4.66173 . . 32 55 LYS N 76.9231 4.14201 . . 33 56 GLU N 86.2069 3.71581 . . 34 57 LEU N 80 1.92 . . 35 58 GLY N 98.0392 4.80584 . . 36 59 LYS N 92.5926 3.42936 . . 37 60 VAL N 84.0336 1.41233 . . 38 61 MET N 89.2857 5.58036 . . 39 62 ARG N 90.0901 4.86973 . . 40 63 MET N 103.093 3.18844 . . 41 64 LEU N 90.9091 2.47934 . . 42 65 GLY N 90.9091 4.95868 . . 43 66 GLN N 94.3396 3.55999 . . 44 69 THR N 100 5 . . 45 71 GLU N 92.5926 6.00137 . . 46 73 LEU N 101.01 4.08122 . . 47 75 GLU N 79.3651 2.51953 . . 48 76 MET N 81.9672 4.03117 . . 49 77 ILE N 86.2069 5.9453 . . 50 78 ASP N 91.7431 3.36672 . . 51 79 GLU N 87.7193 5.38627 . . 52 80 VAL N 35.7143 3.82653 . . 53 81 ASP N 111.111 2.46914 . . 54 82 GLU N 101.01 5.10152 . . 55 83 ASP N 86.2069 2.97265 . . 56 84 GLY N 98.0392 4.80584 . . 57 85 SER N 80 3.2 . . 58 86 GLY N 78.125 4.88281 . . 59 87 THR N 82.6446 3.41507 . . 60 88 VAL N 80.6452 3.90219 . . 61 89 ASP N 84.7458 7.18184 . . 62 90 PHE N 91.7431 5.89176 . . 63 91 ASP N 89.2857 2.39158 . . 64 92 GLU N 88.4956 4.69888 . . 65 93 PHE N 87.7193 6.92521 . . 66 94 LEU N 80 5.76 . . 67 95 VAL N 103.093 4.25125 . . 68 96 MET N 103.093 4.25125 . . 69 98 VAL N 85.4701 6.57462 . . 70 100 CYS N 93.4579 4.36719 . . 71 101 MET N 102.041 4.16493 . . 72 102 LYS N 90.9091 3.30579 . . 73 114 VAL N 88.4956 5.48203 . . 74 115 ARG N 100 2 . . 75 116 ILE N 99.0099 5.88178 . . 76 118 ALA N 82.6446 6.83013 . . 77 119 ASP N 88.4956 3.13259 . . 78 120 ALA N 93.4579 4.36719 . . 79 121 MET N 80 3.2 . . 80 122 MET N 90.9091 4.13223 . . 81 123 GLN N 90.9091 2.47934 . . 82 124 ALA N 86.9565 5.29301 . . 83 125 LEU N 81.3008 7.2708 . . 84 126 LEU N 87.7193 3.84734 . . 85 127 GLY N 104.167 6.51042 . . 86 128 ALA N 123.457 10.6691 . . 87 129 ARG N 94.3396 4.44998 . . 88 137 ARG N 149.254 8.91067 . . 89 138 ALA N 196.078 7.68935 . . 90 140 LEU N 185.185 10.2881 . . 91 141 LYS N 512.821 49.9671 . . stop_ save_ save_heteronuclear_T2_cChim600 _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 S(+,-) _T2_value_units ms _Mol_system_component_name cChimera _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 23 ALA N 78.7402 1.24 . . 2 24 ALA N 81.3008 2.64393 . . 3 25 VAL N 71.7875 0.669948 . . 4 26 GLU N 79.6813 0.761893 . . 5 27 GLN N 106.383 3.3952 . . 6 28 LEU N 82.1018 0.943699 . . 7 29 THR N 93.7207 0.878357 . . 8 30 GLU N 78.125 1.2207 . . 9 31 GLU N 81.9672 2.01559 . . 10 32 GLN N 74.6269 1.67075 . . 11 33 LYS N 80.6452 1.30073 . . 12 34 ASN N 77.6398 0.90419 . . 13 35 GLU N 111.857 2.12703 . . 14 36 PHE N 73.5294 2.70329 . . 15 36 PHE N 75.188 2.82662 . . 16 37 LYS N 74.6269 2.22767 . . 17 38 ALA N 75.3012 0.907243 . . 18 39 ALA N 81.9672 2.01559 . . 19 40 PHE N 78.125 1.2207 . . 20 41 ASP N 81.6327 1.13286 . . 21 42 ILE N 83.3333 2.08333 . . 22 43 PHE N 41.1523 3.21767 . . 23 44 VAL N 29.4118 2.59516 . . 24 45 LEU N 59.5238 1.41723 . . 25 47 ALA N 93.4579 1.74688 . . 26 48 GLU N 95.2381 6.34921 . . 27 49 ASP N 86.2069 1.48633 . . 28 50 GLY N 89.2857 3.18878 . . 29 51 SER N 97.0874 4.71298 . . 30 52 ILE N 75.188 3.39194 . . 31 53 SER N 60.241 2.54028 . . 32 54 THR N 56.8182 2.25981 . . 33 55 LYS N 91.7431 3.36672 . . 34 56 GLU N 67.1141 2.25215 . . 35 57 LEU N 74.0741 1.64609 . . 36 58 GLY N 82.6446 2.73205 . . 37 59 LYS N 79.4913 0.947829 . . 38 60 VAL N 76.3359 1.74815 . . 39 61 MET N 73.5294 1.62197 . . 40 62 ARG N 78.4314 0.922722 . . 41 63 MET N 71.9424 1.55271 . . 42 64 LEU N 87.7193 1.53894 . . 43 65 GLY N 87.108 0.758781 . . 44 66 GLN N 92.4214 1.53751 . . 45 67 ASN N 106.383 11.3173 . . 46 71 GLU N 90.0901 1.62324 . . 47 73 LEU N 102.041 2.08247 . . 48 74 GLN N 92.4214 1.53751 . . 49 75 GLU N 80.2568 1.15941 . . 50 76 MET N 81.3008 2.64393 . . 51 77 ILE N 80 5.76 . . 52 78 ASP N 75.188 2.26129 . . 53 79 GLU N 90.9091 2.47934 . . 54 80 VAL N 37.037 2.74348 . . 55 81 ASP N 77.5194 4.8074 . . 56 82 GLU N 101.01 4.08122 . . 57 83 ASP N 78.4929 1.17062 . . 58 84 GLY N 84.7458 2.87274 . . 59 85 SER N 84.7458 2.15455 . . 60 86 GLY N 84.0336 3.53082 . . 61 87 THR N 68.4932 1.87652 . . 62 88 VAL N 86.9565 6.04915 . . 63 89 ASP N 72.4638 4.2008 . . 64 90 PHE N 77.6398 0.84391 . . 65 91 ASP N 88.4956 3.13259 . . 66 92 GLU N 95.2381 1.81406 . . 67 93 PHE N 78.125 2.44141 . . 68 94 LEU N 74.0741 2.19479 . . 69 95 VAL N 86.2069 2.97265 . . 70 96 MET N 144.718 2.09432 . . 71 98 VAL N 80.6452 3.90219 . . 72 100 CYS N 88.4956 4.69888 . . 73 101 MET N 80.6452 2.60146 . . 74 102 LYS N 85.4701 3.65257 . . 75 114 VAL N 86.2069 2.97265 . . 76 115 ARG N 91.7431 2.52504 . . 77 116 ILE N 84.0336 3.53082 . . 78 118 ALA N 61.3497 3.76378 . . 79 119 ASP N 83.3333 3.47222 . . 80 120 ALA N 74.0741 2.19479 . . 81 121 MET N 79.3651 1.88964 . . 82 123 GLN N 78.125 1.83105 . . 83 124 ALA N 72.4638 2.1004 . . 84 125 LEU N 72.9927 4.26235 . . 85 126 LEU N 101.01 8.16243 . . 86 127 GLY N 78.125 3.05176 . . 87 128 ALA N 89.2857 3.18878 . . 88 137 ARG N 139.665 3.121 . . 89 138 ALA N 177.305 3.14371 . . 90 140 LEU N 148.148 2.41427 . . 91 141 LYS N 588.235 138.408 . . stop_ save_ save_heteronuclear_noe_cChim500 _Saveframe_category heteronuclear_NOE _Details . loop_ _Software_label $NMRView stop_ loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name cChimera _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 20000000 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 23 ALA 0.618342262219 0.091 24 ALA 0.863039901618 0.229 25 VAL 0.644136462472 0.079 26 GLU 0.678278502599 0.108 27 GLN 0.532618102639 0.127 28 LEU 0.688148017949 0.123 29 THR 0.714131672685 0.112 30 GLU 0.787837508484 0.157 31 GLU 0.685588022945 0.151 32 GLN 0.759201339522 0.153 33 LYS 0.638975040849 0.172 34 ASN 0.758214121985 0.132 35 GLU 0.721164366579 0.102 36 PHE 0.801023291369 0.213 37 LYS 0.795057593182 0.232 38 ALA 0.722389160803 0.083 39 ALA 0.597549934507 0.128 40 PHE 0.787837508484 0.157 41 ASP 0.790552899076 0.174 42 ILE 0.808165083385 0.153 43 PHE 0.82063745751 0.551 44 VAL 0.774776467434 0.367 45 LEU 0.816744914114 0.204 47 ALA 0.700228998161 0.151 48 GLU 0.449223606606 0.396 49 ASP 0.543726631792 0.163 50 GLY 0.919192290347 0.278 51 SER 0.818909192371 0.155 52 ILE 0.769841446127 0.221 53 SER 0.728387172343 0.371 54 THR 0.702718442097 0.198 55 LYS 0.790724646178 0.211 56 GLU 0.84331840012 0.21 57 LEU 0.717962927125 0.206 58 GLY 0.749407112314 0.197 59 LYS 0.767384951812 0.159 60 VAL 0.779220734577 0.192 61 MET 0.794523155553 0.205 62 ARG 0.72207358686 0.094 63 MET 0.744520170688 0.176 64 LEU 0.696247024179 0.177 65 GLY 0.71979827813 0.133 66 GLN 0.674372436877 0.081 67 ASN 0.864754032693 0.781 69 THR 0.676840255235 0.115 71 GLU 0.747511312884 0.141 73 LEU 0.611999679319 0.098 74 GLN 0.674372436877 0.081 75 GLU 0.704442348663 0.116 76 MET 0.836981771427 0.227 77 ILE 0.72588376407 0.301 78 ASP 0.742393749681 0.206 79 GLU 0.787073817912 0.149 80 VAL 0.894073009413 0.451 81 ASP 0.875642628585 0.293 82 GLU 0.588835276168 0.182 83 ASP 0.818588963507 0.179 84 GLY 0.702127334252 0.147 85 SER 0.91180812997 0.166 86 GLY 0.778988257925 0.211 87 THR 0.737777594698 0.2 88 VAL 0.699596120221 0.223 89 ASP 0.602867664161 0.197 90 PHE 0.739630399633 0.13 91 ASP 0.865234216762 0.221 92 GLU 0.660676875337 0.14 93 PHE 0.935491992768 0.293 94 LEU 0.814958005591 0.263 95 VAL 0.806487803101 0.256 96 MET 0.758619483086 0.106 98 VAL 0.634416923792 0.178 100 CYS 0.679606527702 0.213 101 MET 0.5804480099 0.162 102 LYS 0.63768796947 0.147 114 VAL 0.697913213616 0.249 115 ARG 0.579710879605 0.208 116 ILE 0.653305267647 0.251 118 ALA 0.782618992324 0.392 119 ASP 0.832908127179 0.19 120 ALA 0.828613795595 0.224 121 MET 0.648422210558 0.153 122 MET 0.682744285925 0.185 123 GLN 0.735911902832 0.135 124 ALA 0.655048897826 0.137 125 LEU 0.758262708314 0.258 126 LEU 0.826867177114 0.239 127 GLY 0.640848026651 0.202 128 ALA 0.549623904312 0.416 137 ARG 0.48376591793 0.094 138 ALA -0.572801982828 -0.266 140 LEU 0.295825210323 0.101 141 LYS -1.4910091648 -0.151 stop_ save_ save_heteronuclear_noe_cChim600 _Saveframe_category heteronuclear_NOE _Details . loop_ _Software_label $NMRView stop_ loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name cChimera _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 20000000 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 23 ALA 0.812261443181 0.081 24 ALA 0.785576647439 0.152 25 VAL 0.790894214759 0.074 26 GLU 0.815699778582 0.09 27 GLN 0.737740014159 0.121 28 LEU 0.831665914667 0.089 29 THR 0.835900357549 0.088 30 GLU 0.837054582936 0.098 31 GLU 0.999579013278 0.148 32 GLN 0.852072561261 0.102 33 LYS 0.818298506111 0.146 34 ASN 0.793834345375 0.1 35 GLU 0.555758589867 0.068 36 PHE 0.850376317236 0.131 37 LYS 0.8716547308 0.163 38 ALA 0.850567431881 0.058 39 ALA 0.742198040171 0.107 40 PHE 0.837054582936 0.098 41 ASP 0.837029575119 0.126 42 ILE 0.757847778773 0.096 43 PHE 0.968732224627 0.438 44 VAL 0.610293851465 0.3 45 LEU 0.891255016406 0.154 47 ALA 0.840493596555 0.143 48 GLU 0.621706622435 0.348 49 ASP 0.681611413714 0.147 50 GLY 0.800681665262 0.174 51 SER 0.83353000174 0.107 52 ILE 0.985594740656 0.192 53 SER 1.08970828455 0.315 54 THR 1.22425681976 0.266 55 LYS 0.812092864619 0.135 56 GLU 0.830196437965 0.135 57 LEU 0.823840828489 0.19 58 GLY 0.926588421993 0.181 59 LYS 0.835300307178 0.116 60 VAL 0.856445156183 0.14 61 MET 0.88759326122 0.159 62 ARG 0.856104340067 0.08 63 MET 0.79318412632 0.119 64 LEU 0.749736251382 0.129 65 GLY 0.750483103073 0.087 66 GLN 0.755856873469 0.076 67 ASN 0.78566796883 0.427 71 GLU 0.785358255824 0.09 73 LEU 0.706764214529 0.081 74 GLN 0.758190171566 0.074 75 GLU 0.832774611938 0.091 76 MET 0.715484793439 0.144 77 ILE 0.904029753205 0.422 78 ASP 0.879843602965 0.169 79 GLU 0.859033748834 0.101 80 VAL 0.853288062792 0.403 81 ASP 0.740478558054 0.214 82 GLU 0.785487616628 0.177 83 ASP 0.84279709859 0.118 84 GLY 0.842819035132 0.117 85 SER 1.05561909578 0.11 86 GLY 0.95700157168 0.157 87 THR 0.814663384974 0.156 88 VAL 0.792201445834 0.143 89 ASP 0.828968235852 0.16 90 PHE 0.794208526407 0.1 91 ASP 0.945406633705 0.134 92 GLU 0.75797676341 0.09 93 PHE 0.845881083791 0.171 94 LEU 1.0267758602 0.215 95 VAL 1.03655805196 0.239 96 MET 0.691885728823 0.068 98 VAL 0.940677118611 0.19 100 CYS 1.03247125029 0.226 101 MET 0.824125782098 0.145 102 LYS 0.711779974611 0.111 114 VAL 0.561506151324 0.149 115 ARG 0.846190366686 0.225 116 ILE 0.446270185984 0.151 118 ALA 0.765415437402 0.236 119 ASP 0.962448461015 0.143 120 ALA 0.793206122053 0.134 121 MET 0.69692517805 0.112 122 MET 0.825542715632 0.142 123 GLN 0.904016204073 0.124 124 ALA 0.886016374591 0.116 125 LEU 0.825093931477 0.244 126 LEU 0.883962749898 0.142 127 GLY 0.78713599278 0.185 130 ALA -1.51244929176 -0.462 137 ARG 0.66178910272 0.083 138 ALA -0.16205162642 -0.152 140 LEU 0.347386390907 0.094 141 LYS -1.53200093644 -0.095 stop_ save_