data_25495 ####################### # 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 25495 _BMRB_flat_file_name bmr25495.str _Entry_type original _Submission_date 2015-02-20 _Accession_date 2015-02-20 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; The relaxation data was obtained using 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. ; 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 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 595 "13C chemical shifts" 239 "15N chemical shifts" 83 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-01-20 original BMRB 'update entry citation' 2015-06-01 original author 'original release' stop_ _Original_release_date 2015-06-01 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 cNTnC-cTnIA162H _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $cNTnC entity_2 $cTnIA162H entity_3 $entity_CA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Regulation of muscle contraction' stop_ _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_cNTnC _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common cNTnC _Molecular_mass 10070.361 _Mol_thiol_state 'all free' loop_ _Biological_function 'Regulation of muscle contraction' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; MDDIYKAAVEQLTEEQKNEF KAAFDIFVLGAEDGCISTKE LGKVMRMLGQNPTPEELQEM IDEVDEDGSGTVDFDEFLVM MVRCMKDDS ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 ASP 4 ILE 5 TYR 6 LYS 7 ALA 8 ALA 9 VAL 10 GLU 11 GLN 12 LEU 13 THR 14 GLU 15 GLU 16 GLN 17 LYS 18 ASN 19 GLU 20 PHE 21 LYS 22 ALA 23 ALA 24 PHE 25 ASP 26 ILE 27 PHE 28 VAL 29 LEU 30 GLY 31 ALA 32 GLU 33 ASP 34 GLY 35 CYS 36 ILE 37 SER 38 THR 39 LYS 40 GLU 41 LEU 42 GLY 43 LYS 44 VAL 45 MET 46 ARG 47 MET 48 LEU 49 GLY 50 GLN 51 ASN 52 PRO 53 THR 54 PRO 55 GLU 56 GLU 57 LEU 58 GLN 59 GLU 60 MET 61 ILE 62 ASP 63 GLU 64 VAL 65 ASP 66 GLU 67 ASP 68 GLY 69 SER 70 GLY 71 THR 72 VAL 73 ASP 74 PHE 75 ASP 76 GLU 77 PHE 78 LEU 79 VAL 80 MET 81 MET 82 VAL 83 ARG 84 CYS 85 MET 86 LYS 87 ASP 88 ASP 89 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 25035 cChimeraX . . . . . stop_ save_ save_cTnIA162H _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common cTnIA162H _Molecular_mass 3072.655 _Mol_thiol_state 'all free' _Details . _Residue_count 27 _Mol_residue_sequence ; RRVRISADAMMQALLGARHK ESLDLRA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 144 ARG 2 145 ARG 3 146 VAL 4 147 ARG 5 148 ILE 6 149 SER 7 150 ALA 8 151 ASP 9 152 ALA 10 153 MET 11 154 MET 12 155 GLN 13 156 ALA 14 157 LEU 15 158 LEU 16 159 GLY 17 160 ALA 18 161 ARG 19 162 HIS 20 163 LYS 21 164 GLU 22 165 SER 23 166 LEU 24 167 ASP 25 168 LEU 26 169 ARG 27 170 ALA 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 $cNTnC Human 9606 Eukaryota Metazoa . . $cTnIA162H . . . . . . 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 $cNTnC 'recombinant technology' . . . . pET3a-cNTnC $cTnIA162H 'obtained from a vendor' . . . . . 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 $cNTnC 0.9 mM 0.8 1 [U-15N] $cTnIA162H 3.6 mM 3.2 4 'natural abundance' $entity_CA 10 mM . . 'natural abundance' imidazole 10 mM . . 'natural abundance' DSS 0.25 mM . . [U-2H] DTT 10 mM . . 'natural abundance' 'Potassium chloride' 100 mM . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $cNTnC 0.9 mM 0.8 1 '[U-13C; U-15N]' $cTnIA162H 3.6 mM 3.2 4 'natural abundance' $entity_CA 10 mM . . 'natural abundance' imidazole 10 mM . . 'natural abundance' DSS 0.25 mM . . [U-2H] DTT 10 mM . . 'natural abundance' 'Potassium chloride' 100 mM . . 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $cNTnC 0.9 mM 0.8 1 '[U-13C; U-15N]' $cTnIA162H 3.6 mM 3.2 4 'natural abundance' $entity_CA 10 mM . . 'natural abundance' imidazole 10 mM . . 'natural abundance' DSS 0.25 mM . . [U-2H] DTT 10 mM . . 'natural abundance' 'Potassium chloride' 100 mM . . 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $cNTnC 0.9 mM 0.8 1 [U-15N] $cTnIA162H 3.6 mM 3.2 4 'natural abundance' $entity_CA 10 mM . . 'natural abundance' imidazole 10 mM . . 'natural abundance' DSS 0.25 mM . . [U-2H] DTT 10 mM . . 'natural abundance' 'Potassium chloride' 100 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_ save_NMRViewJ _Saveframe_category software _Name NMRViewJ _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_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.35 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version 1.5 loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task validation stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_3 save_ save_2D_DQF-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_4 save_ save_2D_1H-1H_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_4 save_ save_2D_1H-1H_COSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_4 save_ save_13C-15N_filtered_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-15N filtered TOCSY' _Sample_label $sample_3 save_ save_13C-15N_filtered_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-15N filtered NOESY' _Sample_label $sample_3 save_ save_Chmqcnoesy-Cfilt_15 _Saveframe_category NMR_applied_experiment _Experiment_name Chmqcnoesy-Cfilt _Sample_label $sample_3 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 6.1 . 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D H(CCO)NH' '3D C(CO)NH' '3D HNHA' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '2D DQF-COSY' '2D 1H-1H NOESY' '2D 1H-1H COSY' '13C-15N filtered TOCSY' '13C-15N filtered NOESY' Chmqcnoesy-Cfilt stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1 _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 2 2 ASP HA H 4.656 0.0164 1 2 2 2 ASP HB2 H 2.683 0.0090 2 3 2 2 ASP HB3 H 2.698 0.0000 2 4 2 2 ASP CA C 54.796 0.0000 1 5 2 2 ASP CB C 41.624 0.0000 1 6 3 3 ASP H H 8.509 0.0041 1 7 3 3 ASP HA H 4.489 0.0057 1 8 3 3 ASP HB2 H 2.704 0.0089 2 9 3 3 ASP HB3 H 2.699 0.0051 2 10 3 3 ASP CA C 55.825 0.0682 1 11 3 3 ASP CB C 41.421 0.1084 1 12 3 3 ASP N N 122.846 0.0608 1 13 4 4 ILE H H 8.227 0.0036 1 14 4 4 ILE HA H 3.916 0.0071 1 15 4 4 ILE HB H 1.650 0.0098 1 16 4 4 ILE HG12 H 0.581 0.0062 2 17 4 4 ILE HG13 H 0.618 0.0280 2 18 4 4 ILE HG2 H 0.900 0.0109 1 19 4 4 ILE HD1 H 0.675 0.0048 1 20 4 4 ILE CA C 63.695 0.0266 1 21 4 4 ILE CB C 37.856 0.0106 1 22 4 4 ILE N N 119.356 0.0438 1 23 5 5 TYR H H 7.639 0.0025 1 24 5 5 TYR HA H 4.411 0.0160 1 25 5 5 TYR HB2 H 2.933 0.0040 2 26 5 5 TYR HB3 H 3.068 0.0163 2 27 5 5 TYR HD2 H 7.058 0.0069 3 28 5 5 TYR HE2 H 6.834 0.0040 3 29 5 5 TYR CA C 60.139 0.0000 1 30 5 5 TYR CB C 37.788 0.0393 1 31 5 5 TYR N N 121.143 0.0353 1 32 6 6 LYS H H 7.929 0.0059 1 33 6 6 LYS HA H 3.989 0.0077 1 34 6 6 LYS HB2 H 1.876 0.0125 2 35 6 6 LYS HB3 H 1.872 0.0013 2 36 6 6 LYS HG2 H 1.402 0.0072 2 37 6 6 LYS HG3 H 1.522 0.0080 2 38 6 6 LYS HD2 H 1.719 0.0064 2 39 6 6 LYS HE2 H 3.007 0.0023 2 40 6 6 LYS CA C 59.578 0.0000 1 41 6 6 LYS CB C 32.319 0.0000 1 42 6 6 LYS CG C 25.305 0.0000 1 43 6 6 LYS CD C 29.190 0.0000 1 44 6 6 LYS N N 120.843 0.0677 1 45 7 7 ALA H H 7.934 0.0118 1 46 7 7 ALA HA H 4.144 0.0155 1 47 7 7 ALA HB H 1.400 0.0035 1 48 7 7 ALA CA C 54.651 0.0000 1 49 7 7 ALA CB C 17.978 0.0823 1 50 7 7 ALA N N 120.497 0.1526 1 51 8 8 ALA H H 7.479 0.0043 1 52 8 8 ALA HA H 4.182 0.0082 1 53 8 8 ALA HB H 1.574 0.0074 1 54 8 8 ALA CA C 54.675 0.0154 1 55 8 8 ALA CB C 18.473 0.0216 1 56 8 8 ALA N N 119.953 0.0749 1 57 9 9 VAL H H 8.030 0.0097 1 58 9 9 VAL HA H 3.561 0.0096 1 59 9 9 VAL HB H 2.219 0.0123 1 60 9 9 VAL HG1 H 0.946 0.0187 2 61 9 9 VAL HG2 H 1.013 0.0000 2 62 9 9 VAL CA C 66.248 0.0388 1 63 9 9 VAL CB C 32.064 0.0000 1 64 9 9 VAL CG1 C 22.172 0.0000 2 65 9 9 VAL CG2 C 23.341 0.0000 2 66 9 9 VAL N N 119.227 0.0450 1 67 10 10 GLU H H 7.763 0.0041 1 68 10 10 GLU HA H 4.117 0.0107 1 69 10 10 GLU HB2 H 2.149 0.0013 2 70 10 10 GLU HB3 H 2.164 0.0000 2 71 10 10 GLU HG2 H 2.350 0.0172 2 72 10 10 GLU HG3 H 2.465 0.0101 2 73 10 10 GLU CA C 58.360 0.0282 1 74 10 10 GLU CB C 29.549 0.1087 1 75 10 10 GLU CG C 36.426 0.0000 1 76 10 10 GLU N N 118.451 0.1369 1 77 11 11 GLN H H 7.405 0.0042 1 78 11 11 GLN HA H 4.306 0.0080 1 79 11 11 GLN HB2 H 2.080 0.0134 2 80 11 11 GLN HB3 H 2.350 0.0082 2 81 11 11 GLN HG2 H 2.485 0.0070 2 82 11 11 GLN HG3 H 2.483 0.0075 2 83 11 11 GLN CA C 55.612 0.0385 1 84 11 11 GLN CB C 29.388 0.1612 1 85 11 11 GLN CG C 34.132 0.0000 1 86 11 11 GLN N N 114.938 0.0525 1 87 12 12 LEU H H 7.385 0.0035 1 88 12 12 LEU HA H 4.531 0.0023 1 89 12 12 LEU HB2 H 1.431 0.0108 2 90 12 12 LEU HB3 H 1.430 0.0049 2 91 12 12 LEU HG H 2.171 0.0064 1 92 12 12 LEU HD1 H 0.958 0.0000 2 93 12 12 LEU HD2 H 0.976 0.0118 2 94 12 12 LEU CA C 55.320 0.0473 1 95 12 12 LEU CB C 43.126 0.0506 1 96 12 12 LEU CG C 27.290 0.0000 1 97 12 12 LEU CD1 C 23.067 0.0000 2 98 12 12 LEU N N 120.828 0.0720 1 99 13 13 THR H H 8.930 0.0054 1 100 13 13 THR HA H 4.445 0.0057 1 101 13 13 THR HB H 4.829 0.0036 1 102 13 13 THR HG2 H 1.399 0.0103 1 103 13 13 THR CA C 60.804 0.0926 1 104 13 13 THR CB C 71.151 0.1061 1 105 13 13 THR CG2 C 21.994 0.0000 1 106 13 13 THR N N 113.928 0.0614 1 107 14 14 GLU H H 9.028 0.0075 1 108 14 14 GLU HA H 3.988 0.0135 1 109 14 14 GLU HB2 H 2.055 0.0048 2 110 14 14 GLU HB3 H 2.077 0.0000 2 111 14 14 GLU HG2 H 2.375 0.0003 2 112 14 14 GLU HG3 H 2.370 0.0000 2 113 14 14 GLU CA C 59.958 0.1005 1 114 14 14 GLU CB C 29.275 0.0226 1 115 14 14 GLU CG C 36.048 0.0000 1 116 14 14 GLU N N 121.720 0.0505 1 117 15 15 GLU H H 8.651 0.0054 1 118 15 15 GLU HA H 4.063 0.0083 1 119 15 15 GLU HB2 H 1.942 0.0110 2 120 15 15 GLU HB3 H 2.062 0.0093 2 121 15 15 GLU HG2 H 2.308 0.0194 2 122 15 15 GLU HG3 H 2.368 0.0286 2 123 15 15 GLU CA C 60.335 0.0557 1 124 15 15 GLU CB C 29.160 0.0747 1 125 15 15 GLU CG C 36.733 0.0000 1 126 15 15 GLU N N 117.744 0.0724 1 127 16 16 GLN H H 7.872 0.0053 1 128 16 16 GLN HA H 3.812 0.0069 1 129 16 16 GLN HB2 H 1.612 0.0096 2 130 16 16 GLN HB3 H 2.415 0.0059 2 131 16 16 GLN HG2 H 2.226 0.0082 2 132 16 16 GLN HG3 H 2.424 0.0000 2 133 16 16 GLN CA C 59.109 0.0429 1 134 16 16 GLN CB C 29.391 0.0186 1 135 16 16 GLN CG C 35.037 0.0000 1 136 16 16 GLN N N 119.476 0.1030 1 137 17 17 LYS H H 8.572 0.0070 1 138 17 17 LYS HA H 4.011 0.0080 1 139 17 17 LYS HB2 H 1.781 0.0000 2 140 17 17 LYS HB3 H 2.033 0.0142 2 141 17 17 LYS HG2 H 1.465 0.0065 2 142 17 17 LYS HG3 H 1.763 0.0086 2 143 17 17 LYS HD2 H 1.780 0.0124 2 144 17 17 LYS HE2 H 2.947 0.0191 2 145 17 17 LYS CA C 61.873 0.0894 1 146 17 17 LYS CB C 32.149 0.0318 1 147 17 17 LYS CG C 27.436 0.0000 1 148 17 17 LYS CD C 29.333 0.0000 1 149 17 17 LYS CE C 41.826 0.0000 1 150 17 17 LYS N N 118.609 0.0715 1 151 18 18 ASN H H 8.581 0.0074 1 152 18 18 ASN HA H 4.564 0.0091 1 153 18 18 ASN HB2 H 2.818 0.0053 2 154 18 18 ASN HB3 H 2.991 0.0046 2 155 18 18 ASN HD21 H 7.017 0.0000 2 156 18 18 ASN HD22 H 7.634 0.0000 2 157 18 18 ASN CA C 56.022 0.0143 1 158 18 18 ASN CB C 37.884 0.0394 1 159 18 18 ASN N N 117.908 0.0753 1 160 19 19 GLU H H 7.993 0.0042 1 161 19 19 GLU HA H 4.178 0.0024 1 162 19 19 GLU HB3 H 1.604 0.0045 2 163 19 19 GLU HG2 H 2.227 0.0039 2 164 19 19 GLU HG3 H 2.423 0.0109 2 165 19 19 GLU CA C 59.926 0.0138 1 166 19 19 GLU CB C 29.004 0.0292 1 167 19 19 GLU CG C 36.246 0.0000 1 168 19 19 GLU N N 123.446 0.0480 1 169 20 20 PHE H H 8.528 0.0079 1 170 20 20 PHE HA H 4.922 0.0095 1 171 20 20 PHE HB2 H 3.483 0.0051 2 172 20 20 PHE HB3 H 3.469 0.0000 2 173 20 20 PHE HD2 H 7.245 0.0106 3 174 20 20 PHE HE2 H 7.238 0.0121 3 175 20 20 PHE CA C 59.844 0.0538 1 176 20 20 PHE CB C 37.902 0.0834 1 177 20 20 PHE N N 117.821 0.1001 1 178 21 21 LYS H H 8.929 0.0042 1 179 21 21 LYS HA H 4.029 0.0081 1 180 21 21 LYS HB2 H 1.749 0.0101 2 181 21 21 LYS HB3 H 2.047 0.0107 2 182 21 21 LYS HG2 H 1.166 0.0072 2 183 21 21 LYS HG3 H 1.170 0.0014 2 184 21 21 LYS HD2 H 0.407 0.0043 2 185 21 21 LYS HD3 H 1.481 0.0051 2 186 21 21 LYS HE2 H 2.661 0.0209 2 187 21 21 LYS HE3 H 2.729 0.0144 2 188 21 21 LYS CA C 58.695 0.0481 1 189 21 21 LYS CB C 31.651 0.0499 1 190 21 21 LYS CG C 24.209 0.0000 1 191 21 21 LYS CD C 27.194 0.0000 1 192 21 21 LYS CE C 41.670 0.0000 1 193 21 21 LYS N N 122.656 0.1089 1 194 22 22 ALA H H 7.799 0.0057 1 195 22 22 ALA HA H 4.206 0.0053 1 196 22 22 ALA HB H 1.576 0.0062 1 197 22 22 ALA CA C 55.100 0.0000 1 198 22 22 ALA CB C 17.866 0.0000 1 199 22 22 ALA N N 121.479 0.1050 1 200 23 23 ALA HA H 4.083 0.0138 1 201 23 23 ALA HB H 1.826 0.0196 1 202 23 23 ALA CA C 55.161 0.0000 1 203 23 23 ALA CB C 18.997 0.0227 1 204 24 24 PHE H H 9.053 0.0132 1 205 24 24 PHE HA H 3.473 0.0087 1 206 24 24 PHE HB2 H 3.009 0.0129 2 207 24 24 PHE HB3 H 3.250 0.0060 2 208 24 24 PHE HD1 H 7.598 0.0018 3 209 24 24 PHE HE1 H 7.210 0.0097 3 210 24 24 PHE HZ H 7.598 0.0018 1 211 24 24 PHE CA C 62.426 0.0587 1 212 24 24 PHE CB C 39.779 0.0734 1 213 24 24 PHE N N 121.493 0.1206 1 214 25 25 ASP H H 8.512 0.0037 1 215 25 25 ASP HA H 4.229 0.0065 1 216 25 25 ASP HB2 H 2.522 0.0076 2 217 25 25 ASP HB3 H 2.763 0.0059 2 218 25 25 ASP CA C 57.025 0.0412 1 219 25 25 ASP CB C 39.863 0.0147 1 220 25 25 ASP N N 116.518 0.0990 1 221 26 26 ILE H H 7.221 0.0055 1 222 26 26 ILE HA H 3.785 0.0063 1 223 26 26 ILE HB H 1.972 0.0149 1 224 26 26 ILE HG12 H 1.230 0.0094 2 225 26 26 ILE HG13 H 1.700 0.0073 2 226 26 26 ILE HG2 H 0.825 0.0081 1 227 26 26 ILE HD1 H 0.839 0.0099 1 228 26 26 ILE CA C 63.688 0.0000 1 229 26 26 ILE CB C 37.954 0.0000 1 230 26 26 ILE N N 119.213 0.0226 1 231 27 27 PHE H H 8.287 0.0070 1 232 27 27 PHE HA H 4.738 0.0000 1 233 27 27 PHE HB2 H 2.824 0.0016 2 234 27 27 PHE HB3 H 3.122 0.0123 2 235 27 27 PHE CA C 60.009 0.0000 1 236 27 27 PHE CB C 40.310 0.0000 1 237 27 27 PHE N N 123.265 0.0484 1 238 28 28 VAL H H 7.544 0.0039 1 239 28 28 VAL HA H 3.973 0.0123 1 240 28 28 VAL HB H 1.898 0.0078 1 241 28 28 VAL HG1 H 0.005 0.0226 2 242 28 28 VAL HG2 H 0.582 0.0063 2 243 28 28 VAL CA C 61.298 0.0676 1 244 28 28 VAL CB C 31.579 0.0434 1 245 28 28 VAL CG1 C 21.465 0.0000 2 246 28 28 VAL N N 106.013 0.0754 1 247 29 29 LEU H H 7.240 0.0085 1 248 29 29 LEU HA H 4.076 0.0056 1 249 29 29 LEU HB2 H 1.574 0.0081 2 250 29 29 LEU HB3 H 1.781 0.0118 2 251 29 29 LEU HG H 1.854 0.0147 1 252 29 29 LEU HD1 H 0.905 0.0123 2 253 29 29 LEU HD2 H 0.962 0.0116 2 254 29 29 LEU CA C 57.516 0.0499 1 255 29 29 LEU CB C 41.577 0.0458 1 256 29 29 LEU CD1 C 24.541 0.0000 2 257 29 29 LEU N N 125.830 0.1088 1 258 30 30 GLY H H 8.879 0.0176 1 259 30 30 GLY HA2 H 3.772 0.0038 2 260 30 30 GLY HA3 H 4.089 0.0083 2 261 30 30 GLY CA C 45.409 0.0284 1 262 30 30 GLY N N 112.625 0.0993 1 263 31 31 ALA H H 8.077 0.0092 1 264 31 31 ALA HA H 4.451 0.0047 1 265 31 31 ALA HB H 1.498 0.0026 1 266 31 31 ALA CA C 52.173 0.0316 1 267 31 31 ALA CB C 19.857 0.0386 1 268 31 31 ALA N N 124.424 0.0508 1 269 32 32 GLU H H 9.216 0.0133 1 270 32 32 GLU HA H 4.086 0.0059 1 271 32 32 GLU HB2 H 2.062 0.0124 2 272 32 32 GLU HB3 H 2.059 0.0004 2 273 32 32 GLU HG2 H 2.345 0.0113 2 274 32 32 GLU HG3 H 2.348 0.0032 2 275 32 32 GLU CA C 59.108 0.0227 1 276 32 32 GLU CB C 29.826 0.0503 1 277 32 32 GLU CG C 36.176 0.0000 1 278 32 32 GLU N N 125.293 0.0507 1 279 33 33 ASP H H 8.177 0.0036 1 280 33 33 ASP HA H 4.709 0.0160 1 281 33 33 ASP HB2 H 2.640 0.0149 2 282 33 33 ASP HB3 H 3.013 0.0079 2 283 33 33 ASP CA C 52.992 0.0306 1 284 33 33 ASP CB C 41.078 0.0607 1 285 33 33 ASP N N 115.502 0.0604 1 286 34 34 GLY H H 7.588 0.0107 1 287 34 34 GLY HA2 H 3.851 0.0055 2 288 34 34 GLY HA3 H 4.024 0.0084 2 289 34 34 GLY CA C 46.638 0.0182 1 290 34 34 GLY N N 105.896 0.1017 1 291 35 35 CYS H H 7.438 0.0086 1 292 35 35 CYS HA H 4.989 0.0077 1 293 35 35 CYS HB2 H 2.458 0.0076 2 294 35 35 CYS HB3 H 2.760 0.0046 2 295 35 35 CYS CA C 57.668 0.0280 1 296 35 35 CYS CB C 31.737 0.0565 1 297 35 35 CYS N N 114.179 0.0334 1 298 36 36 ILE H H 8.847 0.0141 1 299 36 36 ILE HA H 3.706 0.0040 1 300 36 36 ILE HB H 1.810 0.0144 1 301 36 36 ILE HG12 H 0.186 0.0133 2 302 36 36 ILE HG13 H 1.359 0.0069 2 303 36 36 ILE HG2 H 0.721 0.0132 1 304 36 36 ILE HD1 H 0.222 0.0082 1 305 36 36 ILE CA C 62.762 0.1122 1 306 36 36 ILE CB C 39.786 0.0821 1 307 36 36 ILE CG1 C 29.727 0.0000 1 308 36 36 ILE CG2 C 17.818 0.0000 1 309 36 36 ILE CD1 C 14.739 0.0000 1 310 36 36 ILE N N 119.578 0.0787 1 311 37 37 SER H H 9.462 0.0250 1 312 37 37 SER HA H 5.059 0.0196 1 313 37 37 SER HB2 H 4.207 0.0168 2 314 37 37 SER HB3 H 4.500 0.0195 2 315 37 37 SER CA C 57.226 0.0555 1 316 37 37 SER CB C 66.983 0.1557 1 317 37 37 SER N N 126.282 0.1710 1 318 38 38 THR H H 8.796 0.0120 1 319 38 38 THR HA H 3.730 0.0105 1 320 38 38 THR HB H 4.244 0.0029 1 321 38 38 THR HG2 H 1.268 0.0113 1 322 38 38 THR CA C 66.443 0.1992 1 323 38 38 THR CB C 67.740 0.0000 1 324 38 38 THR CG2 C 22.938 0.0000 1 325 38 38 THR N N 112.015 0.1610 1 326 39 39 LYS H H 8.050 0.0030 1 327 39 39 LYS HA H 4.060 0.0082 1 328 39 39 LYS HB2 H 1.736 0.0296 2 329 39 39 LYS HB3 H 1.841 0.0095 2 330 39 39 LYS HG2 H 1.318 0.0149 2 331 39 39 LYS HG3 H 1.491 0.0136 2 332 39 39 LYS HD2 H 1.709 0.0039 2 333 39 39 LYS HD3 H 1.709 0.0000 2 334 39 39 LYS HE2 H 3.010 0.0108 2 335 39 39 LYS CA C 59.557 0.1128 1 336 39 39 LYS CB C 32.240 0.0000 1 337 39 39 LYS CG C 24.747 0.0000 1 338 39 39 LYS CD C 29.151 0.0000 1 339 39 39 LYS CE C 41.893 0.0000 1 340 39 39 LYS N N 123.244 0.1095 1 341 40 40 GLU H H 7.750 0.0103 1 342 40 40 GLU HA H 4.198 0.0124 1 343 40 40 GLU HB2 H 1.854 0.0046 2 344 40 40 GLU HB3 H 1.851 0.0280 2 345 40 40 GLU CA C 60.766 0.0509 1 346 40 40 GLU CB C 29.914 0.0937 1 347 40 40 GLU N N 119.359 0.1428 1 348 41 41 LEU H H 8.349 0.0142 1 349 41 41 LEU HA H 4.198 0.0175 1 350 41 41 LEU HB2 H 1.408 0.0130 2 351 41 41 LEU HB3 H 1.690 0.0125 2 352 41 41 LEU HG H 1.611 0.0098 1 353 41 41 LEU HD1 H 0.920 0.0210 2 354 41 41 LEU HD2 H 0.921 0.0063 2 355 41 41 LEU CA C 57.884 0.0000 1 356 41 41 LEU CB C 42.578 0.1106 1 357 41 41 LEU CG C 26.587 0.0000 1 358 41 41 LEU CD1 C 23.571 0.0000 2 359 41 41 LEU N N 119.256 0.0748 1 360 42 42 GLY H H 8.503 0.0069 1 361 42 42 GLY HA2 H 3.555 0.0069 2 362 42 42 GLY HA3 H 3.957 0.0097 2 363 42 42 GLY CA C 48.140 0.0571 1 364 42 42 GLY N N 106.053 0.0489 1 365 43 43 LYS H H 7.319 0.0054 1 366 43 43 LYS HA H 4.007 0.0099 1 367 43 43 LYS HB2 H 2.003 0.0061 2 368 43 43 LYS HB3 H 2.014 0.0003 2 369 43 43 LYS HG2 H 1.389 0.0099 2 370 43 43 LYS HG3 H 1.624 0.0090 2 371 43 43 LYS HD2 H 1.770 0.0168 2 372 43 43 LYS HD3 H 1.773 0.0000 2 373 43 43 LYS HE2 H 2.989 0.0044 2 374 43 43 LYS CA C 59.961 0.0332 1 375 43 43 LYS CB C 32.374 0.0661 1 376 43 43 LYS CG C 25.205 0.0000 1 377 43 43 LYS CD C 29.632 0.0000 1 378 43 43 LYS CE C 42.136 0.0000 1 379 43 43 LYS N N 120.946 0.0579 1 380 44 44 VAL H H 7.570 0.0080 1 381 44 44 VAL HA H 3.595 0.0124 1 382 44 44 VAL HB H 1.869 0.0000 1 383 44 44 VAL HG1 H 0.419 0.0075 2 384 44 44 VAL HG2 H 0.612 0.0095 2 385 44 44 VAL CA C 66.306 0.0616 1 386 44 44 VAL CB C 31.792 0.1811 1 387 44 44 VAL CG1 C 20.927 0.0000 2 388 44 44 VAL CG2 C 22.900 0.0000 2 389 44 44 VAL N N 119.639 0.0832 1 390 45 45 MET H H 8.438 0.0141 1 391 45 45 MET HA H 4.186 0.0123 1 392 45 45 MET HB3 H 2.140 0.0000 2 393 45 45 MET HG2 H 2.539 0.0025 2 394 45 45 MET HG3 H 2.547 0.0069 2 395 45 45 MET HE H 1.884 0.0001 1 396 45 45 MET CA C 58.345 0.0229 1 397 45 45 MET CB C 31.125 0.1125 1 398 45 45 MET CG C 33.297 0.0000 1 399 45 45 MET N N 116.846 0.0638 1 400 46 46 ARG H H 8.114 0.0123 1 401 46 46 ARG HA H 4.652 0.0094 1 402 46 46 ARG HB2 H 1.921 0.0040 2 403 46 46 ARG HB3 H 1.933 0.0010 2 404 46 46 ARG HD2 H 3.208 0.0236 2 405 46 46 ARG HD3 H 3.288 0.0184 2 406 46 46 ARG CA C 59.351 0.0680 1 407 46 46 ARG CB C 30.055 0.1873 1 408 46 46 ARG CG C 28.708 0.0000 1 409 46 46 ARG CD C 43.445 0.0000 1 410 46 46 ARG N N 118.762 0.0765 1 411 47 47 MET H H 7.889 0.0051 1 412 47 47 MET HA H 4.225 0.0067 1 413 47 47 MET HB2 H 2.308 0.0249 2 414 47 47 MET HB3 H 2.435 0.0133 2 415 47 47 MET HG2 H 2.657 0.0119 2 416 47 47 MET HG3 H 2.819 0.0081 2 417 47 47 MET HE H 2.089 0.0047 1 418 47 47 MET CA C 59.117 0.0248 1 419 47 47 MET CB C 32.404 0.2474 1 420 47 47 MET N N 122.339 0.0362 1 421 48 48 LEU H H 7.516 0.0058 1 422 48 48 LEU HA H 4.408 0.0076 1 423 48 48 LEU HB2 H 1.867 0.0231 2 424 48 48 LEU HB3 H 1.926 0.0282 2 425 48 48 LEU HG H 1.882 0.0177 1 426 48 48 LEU HD1 H 0.865 0.0143 2 427 48 48 LEU HD2 H 0.868 0.0051 2 428 48 48 LEU CA C 54.657 0.0148 1 429 48 48 LEU CB C 41.779 0.0412 1 430 48 48 LEU CG C 26.241 0.0000 1 431 48 48 LEU CD1 C 23.295 0.0000 2 432 48 48 LEU N N 117.654 0.0871 1 433 49 49 GLY H H 7.875 0.0026 1 434 49 49 GLY HA2 H 3.828 0.0054 2 435 49 49 GLY HA3 H 4.213 0.0042 2 436 49 49 GLY CA C 45.899 0.0209 1 437 49 49 GLY N N 107.494 0.0365 1 438 50 50 GLN H H 8.025 0.0056 1 439 50 50 GLN HA H 4.504 0.0042 1 440 50 50 GLN HB2 H 1.647 0.0031 2 441 50 50 GLN HB3 H 1.636 0.0125 2 442 50 50 GLN HG2 H 2.192 0.0049 2 443 50 50 GLN HG3 H 2.185 0.0000 2 444 50 50 GLN CA C 54.062 0.0354 1 445 50 50 GLN CB C 31.096 0.0603 1 446 50 50 GLN CG C 33.585 0.0000 1 447 50 50 GLN N N 118.165 0.0592 1 448 51 51 ASN H H 8.706 0.0059 1 449 51 51 ASN HA H 5.156 0.0027 1 450 51 51 ASN HB2 H 2.530 0.0011 2 451 51 51 ASN HB3 H 2.777 0.0049 2 452 51 51 ASN CA C 51.184 0.0000 1 453 51 51 ASN CB C 39.252 0.0000 1 454 51 51 ASN N N 116.752 0.0451 1 455 52 52 PRO HA H 4.771 0.0028 1 456 52 52 PRO HB2 H 1.912 0.0122 2 457 52 52 PRO HB3 H 2.210 0.0222 2 458 52 52 PRO HG2 H 1.866 0.0190 2 459 52 52 PRO HG3 H 1.897 0.0226 2 460 52 52 PRO HD2 H 3.305 0.0063 2 461 52 52 PRO HD3 H 3.593 0.0020 2 462 52 52 PRO CA C 62.223 0.0000 1 463 52 52 PRO CB C 32.016 0.0741 1 464 52 52 PRO CG C 27.515 0.0000 1 465 52 52 PRO CD C 49.807 0.0000 1 466 53 53 THR H H 8.899 0.0121 1 467 53 53 THR HA H 4.623 0.0061 1 468 53 53 THR HB H 4.808 0.0069 1 469 53 53 THR HG2 H 1.391 0.0033 1 470 53 53 THR CA C 60.314 0.0000 1 471 53 53 THR CB C 68.422 0.0000 1 472 53 53 THR N N 114.441 0.1006 1 473 54 54 PRO HA H 4.181 0.0080 1 474 54 54 PRO HB2 H 1.942 0.0154 2 475 54 54 PRO HB3 H 1.942 0.0150 2 476 54 54 PRO HG2 H 2.018 0.0118 2 477 54 54 PRO HG3 H 2.246 0.0050 2 478 54 54 PRO HD2 H 3.936 0.0052 2 479 54 54 PRO HD3 H 3.954 0.0123 2 480 54 54 PRO CA C 66.187 0.0815 1 481 54 54 PRO CB C 31.768 0.0307 1 482 54 54 PRO CG C 28.312 0.0000 1 483 54 54 PRO CD C 50.412 0.0000 1 484 55 55 GLU H H 8.751 0.0040 1 485 55 55 GLU HA H 4.025 0.0056 1 486 55 55 GLU HB2 H 1.948 0.0158 2 487 55 55 GLU HB3 H 2.063 0.0156 2 488 55 55 GLU HG2 H 2.268 0.0129 2 489 55 55 GLU HG3 H 2.463 0.0065 2 490 55 55 GLU CA C 60.510 0.0177 1 491 55 55 GLU CB C 28.766 0.0604 1 492 55 55 GLU CG C 37.143 0.0000 1 493 55 55 GLU N N 117.303 0.0402 1 494 56 56 GLU H H 7.813 0.0080 1 495 56 56 GLU HA H 3.997 0.0066 1 496 56 56 GLU HB2 H 2.333 0.0000 2 497 56 56 GLU HB3 H 2.360 0.0157 2 498 56 56 GLU HG3 H 2.389 0.0030 2 499 56 56 GLU CA C 59.200 0.0440 1 500 56 56 GLU CB C 30.049 0.0000 1 501 56 56 GLU N N 121.627 0.0419 1 502 57 57 LEU H H 8.143 0.0136 1 503 57 57 LEU HA H 4.032 0.0095 1 504 57 57 LEU HB2 H 1.252 0.0025 2 505 57 57 LEU HB3 H 1.260 0.0201 2 506 57 57 LEU HG H 1.716 0.0174 1 507 57 57 LEU HD1 H 0.776 0.0178 2 508 57 57 LEU HD2 H 0.867 0.0148 2 509 57 57 LEU CA C 57.774 0.0077 1 510 57 57 LEU CB C 42.648 0.0087 1 511 57 57 LEU CD1 C 23.931 0.0000 2 512 57 57 LEU CD2 C 25.677 0.0000 2 513 57 57 LEU N N 118.921 0.1628 1 514 58 58 GLN H H 8.001 0.0110 1 515 58 58 GLN HA H 3.706 0.0076 1 516 58 58 GLN HB2 H 2.147 0.0036 2 517 58 58 GLN HB3 H 2.157 0.0000 2 518 58 58 GLN HG2 H 2.399 0.0136 2 519 58 58 GLN HG3 H 2.460 0.0290 2 520 58 58 GLN HE21 H 6.678 0.0043 2 521 58 58 GLN CA C 58.237 0.0783 1 522 58 58 GLN CB C 28.483 0.0000 1 523 58 58 GLN CG C 33.493 0.0000 1 524 58 58 GLN N N 117.966 0.0461 1 525 59 59 GLU H H 7.935 0.0160 1 526 59 59 GLU HA H 4.041 0.0097 1 527 59 59 GLU HB3 H 2.099 0.0130 2 528 59 59 GLU HG2 H 2.263 0.0101 2 529 59 59 GLU HG3 H 2.450 0.0128 2 530 59 59 GLU CA C 59.638 0.0633 1 531 59 59 GLU CB C 29.430 0.0725 1 532 59 59 GLU CG C 36.021 0.0000 1 533 59 59 GLU N N 119.177 0.0435 1 534 60 60 MET H H 7.640 0.0048 1 535 60 60 MET HA H 3.936 0.0128 1 536 60 60 MET HB2 H 1.979 0.0099 2 537 60 60 MET HB3 H 2.219 0.0071 2 538 60 60 MET HG2 H 2.448 0.0060 2 539 60 60 MET HE H 2.006 0.0068 1 540 60 60 MET CA C 59.488 0.0000 1 541 60 60 MET CB C 33.570 0.0000 1 542 60 60 MET CG C 32.627 0.0000 1 543 60 60 MET N N 117.654 0.1115 1 544 61 61 ILE H H 7.334 0.0125 1 545 61 61 ILE HA H 3.355 0.0122 1 546 61 61 ILE HB H 1.951 0.0080 1 547 61 61 ILE HG12 H 0.903 0.0072 2 548 61 61 ILE HG13 H 0.927 0.0153 2 549 61 61 ILE HG2 H 0.672 0.0091 1 550 61 61 ILE HD1 H 0.655 0.0000 1 551 61 61 ILE CA C 64.391 0.0376 1 552 61 61 ILE CB C 37.439 0.0629 1 553 61 61 ILE N N 118.132 0.0361 1 554 62 62 ASP H H 8.754 0.0094 1 555 62 62 ASP HA H 4.274 0.0089 1 556 62 62 ASP HB2 H 2.683 0.0234 2 557 62 62 ASP HB3 H 2.736 0.0293 2 558 62 62 ASP CA C 57.424 0.0484 1 559 62 62 ASP CB C 40.307 0.0299 1 560 62 62 ASP N N 119.480 0.0769 1 561 63 63 GLU H H 7.588 0.0039 1 562 63 63 GLU HA H 4.031 0.0066 1 563 63 63 GLU HB2 H 1.943 0.0067 2 564 63 63 GLU HB3 H 2.100 0.0115 2 565 63 63 GLU HG2 H 2.287 0.0148 2 566 63 63 GLU HG3 H 2.466 0.0056 2 567 63 63 GLU CA C 58.818 0.0191 1 568 63 63 GLU CB C 30.459 0.0338 1 569 63 63 GLU N N 116.032 0.0318 1 570 64 64 VAL H H 7.222 0.0085 1 571 64 64 VAL HA H 4.526 0.0170 1 572 64 64 VAL HB H 2.477 0.0086 1 573 64 64 VAL HG1 H 0.766 0.0138 2 574 64 64 VAL HG2 H 0.882 0.0064 2 575 64 64 VAL CA C 60.594 0.0000 1 576 64 64 VAL CB C 32.361 0.0000 1 577 64 64 VAL N N 107.386 0.0317 1 578 65 65 ASP H H 7.576 0.0046 1 579 65 65 ASP HA H 4.660 0.0166 1 580 65 65 ASP HB2 H 2.501 0.0135 2 581 65 65 ASP HB3 H 2.771 0.0061 2 582 65 65 ASP CA C 53.470 0.0161 1 583 65 65 ASP CB C 40.397 0.0000 1 584 65 65 ASP N N 121.993 0.0294 1 585 66 66 GLU H H 8.586 0.0096 1 586 66 66 GLU HA H 4.180 0.0124 1 587 66 66 GLU HB2 H 2.122 0.0142 2 588 66 66 GLU HB3 H 2.152 0.0199 2 589 66 66 GLU HG2 H 2.389 0.0067 2 590 66 66 GLU HG3 H 2.397 0.0000 2 591 66 66 GLU CA C 58.471 0.0174 1 592 66 66 GLU CB C 30.870 0.0707 1 593 66 66 GLU CG C 36.087 0.0000 1 594 66 66 GLU N N 128.234 0.0809 1 595 67 67 ASP H H 7.969 0.0046 1 596 67 67 ASP HA H 4.722 0.0095 1 597 67 67 ASP HB2 H 2.737 0.0117 2 598 67 67 ASP HB3 H 3.128 0.0047 2 599 67 67 ASP CA C 52.428 0.0454 1 600 67 67 ASP CB C 40.337 0.0241 1 601 67 67 ASP N N 114.535 0.0710 1 602 68 68 GLY H H 7.766 0.0042 1 603 68 68 GLY HA2 H 3.793 0.0061 2 604 68 68 GLY HA3 H 3.897 0.0124 2 605 68 68 GLY CA C 47.178 0.0271 1 606 68 68 GLY N N 108.961 0.0616 1 607 69 69 SER H H 8.469 0.0066 1 608 69 69 SER HA H 4.234 0.0116 1 609 69 69 SER HB2 H 3.964 0.0083 2 610 69 69 SER HB3 H 4.211 0.0090 2 611 69 69 SER CA C 60.271 0.0499 1 612 69 69 SER CB C 64.864 0.0893 1 613 69 69 SER N N 116.683 0.0424 1 614 70 70 GLY H H 10.834 0.0032 1 615 70 70 GLY HA2 H 3.516 0.0026 2 616 70 70 GLY HA3 H 3.508 0.0131 2 617 70 70 GLY CA C 45.694 0.0347 1 618 70 70 GLY N N 116.564 0.0507 1 619 71 71 THR H H 7.651 0.0072 1 620 71 71 THR HA H 4.891 0.0107 1 621 71 71 THR HB H 3.837 0.0064 1 622 71 71 THR HG2 H 1.120 0.0049 1 623 71 71 THR CA C 58.480 0.0302 1 624 71 71 THR CB C 73.920 0.0389 1 625 71 71 THR CG2 C 22.457 0.0000 1 626 71 71 THR N N 107.543 0.1153 1 627 72 72 VAL H H 9.698 0.0032 1 628 72 72 VAL HA H 5.068 0.0084 1 629 72 72 VAL HB H 2.179 0.0043 1 630 72 72 VAL HG1 H 1.212 0.0062 2 631 72 72 VAL HG2 H 0.851 0.0120 2 632 72 72 VAL CA C 61.691 0.0124 1 633 72 72 VAL CB C 33.970 0.0000 1 634 72 72 VAL CG1 C 21.634 0.0000 2 635 72 72 VAL CG2 C 23.070 0.0000 2 636 72 72 VAL N N 126.890 0.0669 1 637 73 73 ASP H H 8.807 0.0188 1 638 73 73 ASP HA H 5.154 0.0041 1 639 73 73 ASP HB2 H 2.804 0.0188 2 640 73 73 ASP HB3 H 2.803 0.0047 2 641 73 73 ASP CA C 52.448 0.0534 1 642 73 73 ASP CB C 41.552 0.0378 1 643 73 73 ASP N N 129.120 0.0864 1 644 74 74 PHE H H 8.511 0.0098 1 645 74 74 PHE HA H 3.333 0.0091 1 646 74 74 PHE HB2 H 2.254 0.0149 2 647 74 74 PHE HB3 H 2.505 0.0102 2 648 74 74 PHE HD1 H 6.749 0.0125 3 649 74 74 PHE HE1 H 7.196 0.0078 3 650 74 74 PHE CA C 61.653 0.0229 1 651 74 74 PHE CB C 38.540 0.0091 1 652 74 74 PHE N N 118.110 0.0675 1 653 75 75 ASP H H 7.601 0.0083 1 654 75 75 ASP HA H 3.981 0.0063 1 655 75 75 ASP HB2 H 2.569 0.0098 2 656 75 75 ASP HB3 H 2.687 0.0229 2 657 75 75 ASP CA C 58.004 0.0430 1 658 75 75 ASP CB C 40.342 0.0388 1 659 75 75 ASP N N 117.145 0.0915 1 660 76 76 GLU H H 8.235 0.0072 1 661 76 76 GLU HA H 4.050 0.0135 1 662 76 76 GLU HB2 H 2.009 0.0039 2 663 76 76 GLU HB3 H 2.392 0.0102 2 664 76 76 GLU HG2 H 2.516 0.0126 2 665 76 76 GLU HG3 H 2.873 0.0101 2 666 76 76 GLU CA C 58.330 0.0924 1 667 76 76 GLU CB C 30.095 0.0417 1 668 76 76 GLU CG C 36.587 0.0000 1 669 76 76 GLU N N 120.605 0.0703 1 670 77 77 PHE H H 8.983 0.0068 1 671 77 77 PHE HA H 3.975 0.0070 1 672 77 77 PHE HB2 H 3.116 0.0095 2 673 77 77 PHE HB3 H 3.298 0.0176 2 674 77 77 PHE HD1 H 7.015 0.0061 3 675 77 77 PHE CA C 60.508 0.0000 1 676 77 77 PHE CB C 39.563 0.0426 1 677 77 77 PHE N N 123.122 0.0730 1 678 78 78 LEU H H 7.842 0.0066 1 679 78 78 LEU HA H 3.289 0.0156 1 680 78 78 LEU HB2 H 1.033 0.0095 2 681 78 78 LEU HB3 H 1.045 0.0110 2 682 78 78 LEU HG H 1.042 0.0117 1 683 78 78 LEU HD1 H 0.634 0.0066 2 684 78 78 LEU HD2 H 0.616 0.0122 2 685 78 78 LEU CA C 58.109 0.0726 1 686 78 78 LEU CB C 41.480 0.0853 1 687 78 78 LEU CD1 C 24.072 0.0000 2 688 78 78 LEU CD2 C 25.918 0.0000 2 689 78 78 LEU N N 118.537 0.0595 1 690 79 79 VAL H H 6.834 0.0084 1 691 79 79 VAL HA H 3.271 0.0074 1 692 79 79 VAL HB H 2.301 0.0055 1 693 79 79 VAL HG1 H 0.767 0.0179 2 694 79 79 VAL HG2 H 1.020 0.0137 2 695 79 79 VAL CA C 66.435 0.1907 1 696 79 79 VAL CB C 31.014 0.0159 1 697 79 79 VAL CG1 C 22.314 0.0000 2 698 79 79 VAL N N 117.650 0.1599 1 699 80 80 MET H H 7.990 0.0213 1 700 80 80 MET HA H 3.550 0.0036 1 701 80 80 MET HB2 H 1.965 0.0046 2 702 80 80 MET HB3 H 2.232 0.0014 2 703 80 80 MET HG2 H 2.104 0.0023 2 704 80 80 MET HG3 H 2.472 0.0031 2 705 80 80 MET HE H 1.884 0.0001 1 706 80 80 MET CA C 59.506 0.0175 1 707 80 80 MET CB C 34.002 0.0551 1 708 80 80 MET CG C 31.961 0.0000 1 709 80 80 MET N N 120.117 0.0743 1 710 81 81 MET H H 8.148 0.0057 1 711 81 81 MET HA H 4.074 0.0056 1 712 81 81 MET HB2 H 1.017 0.0180 2 713 81 81 MET HB3 H 1.371 0.0096 2 714 81 81 MET HG2 H 1.081 0.0055 2 715 81 81 MET HE H 1.563 0.0216 1 716 81 81 MET CA C 56.657 0.0789 1 717 81 81 MET CB C 32.334 0.0000 1 718 81 81 MET CG C 31.922 0.0000 1 719 81 81 MET N N 116.622 0.0886 1 720 82 82 VAL H H 8.082 0.0105 1 721 82 82 VAL HA H 3.934 0.0120 1 722 82 82 VAL HB H 2.219 0.0093 1 723 82 82 VAL HG1 H 1.129 0.0075 2 724 82 82 VAL HG2 H 1.026 0.0273 2 725 82 82 VAL CA C 66.177 0.0355 1 726 82 82 VAL CB C 31.243 0.1443 1 727 82 82 VAL CG1 C 22.237 0.0000 2 728 82 82 VAL N N 117.651 0.1094 1 729 83 83 ARG H H 8.086 0.0088 1 730 83 83 ARG HA H 3.821 0.0303 1 731 83 83 ARG HB2 H 1.637 0.0122 2 732 83 83 ARG HB3 H 1.663 0.0203 2 733 83 83 ARG HG2 H 0.907 0.0049 2 734 83 83 ARG HG3 H 1.355 0.0095 2 735 83 83 ARG HD2 H 2.683 0.0095 2 736 83 83 ARG HD3 H 2.679 0.0000 2 737 83 83 ARG CA C 59.590 0.0412 1 738 83 83 ARG CB C 29.982 0.0807 1 739 83 83 ARG CG C 28.011 0.0000 1 740 83 83 ARG CD C 43.456 0.0000 1 741 83 83 ARG N N 120.226 0.1237 1 742 84 84 CYS H H 7.754 0.0042 1 743 84 84 CYS HA H 4.434 0.0095 1 744 84 84 CYS HB2 H 3.026 0.0190 2 745 84 84 CYS HB3 H 3.071 0.0000 2 746 84 84 CYS CA C 61.537 0.0000 1 747 84 84 CYS CB C 27.440 0.0000 1 748 84 84 CYS N N 115.892 0.0744 1 749 85 85 MET HA H 4.416 0.0068 1 750 85 85 MET HB2 H 2.178 0.0206 2 751 85 85 MET HB3 H 2.253 0.0270 2 752 85 85 MET HG2 H 2.631 0.0069 2 753 85 85 MET HE H 2.106 0.0040 1 754 85 85 MET CA C 57.720 0.0557 1 755 85 85 MET CB C 34.275 0.0000 1 756 85 85 MET CG C 32.217 0.0000 1 757 86 86 LYS H H 7.886 0.0078 1 758 86 86 LYS HA H 4.348 0.0061 1 759 86 86 LYS HB2 H 1.879 0.0101 2 760 86 86 LYS HB3 H 1.954 0.0185 2 761 86 86 LYS HG2 H 1.517 0.0045 2 762 86 86 LYS HG3 H 1.535 0.0017 2 763 86 86 LYS HD2 H 1.728 0.0124 2 764 86 86 LYS HE2 H 2.997 0.0035 2 765 86 86 LYS CA C 56.728 0.0622 1 766 86 86 LYS CB C 33.369 0.0779 1 767 86 86 LYS CG C 24.693 0.0000 1 768 86 86 LYS CD C 28.976 0.0000 1 769 86 86 LYS CE C 41.657 0.0000 1 770 86 86 LYS N N 119.961 0.0929 1 771 87 87 ASP H H 8.219 0.0033 1 772 87 87 ASP HA H 4.721 0.0125 1 773 87 87 ASP HB2 H 2.745 0.0000 2 774 87 87 ASP CA C 54.582 0.0180 1 775 87 87 ASP CB C 41.302 0.0714 1 776 87 87 ASP N N 121.700 0.0733 1 777 88 88 ASP H H 8.256 0.0041 1 778 88 88 ASP HA H 4.732 0.0101 1 779 88 88 ASP HB2 H 2.730 0.0000 2 780 88 88 ASP HB3 H 2.728 0.0045 2 781 88 88 ASP CA C 54.254 0.1349 1 782 88 88 ASP CB C 41.348 0.1083 1 783 88 88 ASP N N 121.739 0.0607 1 784 89 89 SER H H 7.925 0.0038 1 785 89 89 SER HA H 4.245 0.0060 1 786 89 89 SER HB2 H 3.875 0.0042 2 787 89 89 SER HB3 H 3.889 0.0000 2 788 89 89 SER CA C 60.333 0.0000 1 789 89 89 SER CB C 64.904 0.0000 1 790 89 89 SER N N 121.300 0.0654 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D H(CCO)NH' '3D C(CO)NH' '3D HNHA' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '2D DQF-COSY' '2D 1H-1H NOESY' '2D 1H-1H COSY' '13C-15N filtered TOCSY' '13C-15N filtered NOESY' Chmqcnoesy-Cfilt stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_2 _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 1 144 1 ARG H H 8.286 0.0027 1 2 144 1 ARG HA H 4.265 0.0005 1 3 144 1 ARG HB2 H 1.739 0.0000 2 4 144 1 ARG HB3 H 1.809 0.0000 2 5 144 1 ARG HG3 H 1.639 0.0000 2 6 144 1 ARG HD2 H 3.200 0.0000 2 7 145 2 ARG H H 8.457 0.0043 1 8 145 2 ARG HA H 4.369 0.0000 1 9 145 2 ARG HB2 H 1.763 0.0050 2 10 145 2 ARG HB3 H 1.825 0.0000 2 11 145 2 ARG HG2 H 1.589 0.0000 2 12 145 2 ARG HG3 H 1.650 0.0000 2 13 145 2 ARG HD2 H 3.198 0.0000 2 14 146 3 VAL HA H 4.081 0.0009 1 15 146 3 VAL HG1 H 0.914 0.0010 2 16 146 3 VAL HG2 H 0.898 0.0047 2 17 147 4 ARG H H 8.382 0.0030 1 18 147 4 ARG HA H 4.413 0.0000 1 19 147 4 ARG HB2 H 1.734 0.0000 2 20 147 4 ARG HB3 H 1.822 0.0000 2 21 147 4 ARG HG2 H 1.558 0.0000 2 22 147 4 ARG HG3 H 1.634 0.0000 2 23 147 4 ARG HD2 H 3.189 0.0000 2 24 148 5 ILE H H 8.189 0.0065 1 25 148 5 ILE HA H 4.229 0.0024 1 26 148 5 ILE HB H 1.820 0.0027 1 27 148 5 ILE HG12 H 1.159 0.0038 2 28 148 5 ILE HG13 H 1.476 0.0023 2 29 148 5 ILE HG2 H 0.897 0.0000 1 30 148 5 ILE HD1 H 0.836 0.0046 1 31 149 6 SER HA H 4.084 0.0016 1 32 149 6 SER HB3 H 3.921 0.0032 2 33 150 7 ALA H H 8.571 0.0000 1 34 150 7 ALA HA H 4.151 0.0080 1 35 150 7 ALA HB H 1.462 0.0044 1 36 152 9 ALA H H 7.970 0.0029 1 37 152 9 ALA HA H 4.156 0.0089 1 38 152 9 ALA HB H 1.481 0.0047 1 39 153 10 MET H H 8.200 0.0011 1 40 153 10 MET HA H 4.163 0.0134 1 41 153 10 MET HB2 H 2.172 0.0011 2 42 153 10 MET HB3 H 2.154 0.0020 2 43 153 10 MET HG2 H 2.486 0.0000 2 44 153 10 MET HG3 H 2.583 0.0000 2 45 153 10 MET HE H 2.046 0.0025 1 46 154 11 MET H H 8.212 0.0005 1 47 154 11 MET HA H 4.357 0.0039 1 48 154 11 MET HB2 H 2.039 0.0261 2 49 154 11 MET HB3 H 2.145 0.0003 2 50 154 11 MET HG2 H 2.684 0.0000 2 51 154 11 MET HG3 H 2.686 0.0057 2 52 154 11 MET HE H 2.094 0.0061 1 53 155 12 GLN H H 8.212 0.0009 1 54 155 12 GLN HA H 4.064 0.0021 1 55 155 12 GLN HB2 H 2.043 0.0184 2 56 155 12 GLN HB3 H 2.100 0.0106 2 57 155 12 GLN HG2 H 2.412 0.0038 2 58 155 12 GLN HG3 H 2.445 0.0032 2 59 155 12 GLN HE21 H 6.797 0.0000 2 60 155 12 GLN HE22 H 7.498 0.0009 2 61 156 13 ALA H H 7.935 0.0036 1 62 156 13 ALA HA H 4.219 0.0019 1 63 156 13 ALA HB H 1.466 0.0046 1 64 157 14 LEU H H 7.934 0.0032 1 65 157 14 LEU HA H 4.202 0.0000 1 66 157 14 LEU HB2 H 1.743 0.0000 2 67 157 14 LEU HB3 H 1.808 0.0000 2 68 157 14 LEU HG H 1.547 0.0000 1 69 157 14 LEU HD1 H 0.765 0.0024 2 70 157 14 LEU HD2 H 0.898 0.0052 2 71 158 15 LEU H H 8.148 0.0053 1 72 158 15 LEU HD1 H 0.848 0.0000 2 73 158 15 LEU HD2 H 0.940 0.0023 2 74 159 16 GLY H H 8.043 0.0047 1 75 159 16 GLY HA2 H 3.963 0.0000 2 76 159 16 GLY HA3 H 4.268 0.0000 2 77 160 17 ALA H H 8.007 0.0016 1 78 160 17 ALA HA H 4.289 0.0000 1 79 160 17 ALA HB H 1.408 0.0092 1 80 161 18 ARG H H 8.060 0.0036 1 81 161 18 ARG HA H 4.260 0.0000 1 82 161 18 ARG HB2 H 1.799 0.0035 2 83 161 18 ARG HB3 H 1.864 0.0000 2 84 161 18 ARG HG3 H 1.677 0.0006 2 85 161 18 ARG HD2 H 3.199 0.0000 2 86 162 19 HIS H H 8.260 0.0000 1 87 162 19 HIS HA H 4.240 0.0000 1 88 162 19 HIS HB2 H 3.078 0.0000 2 89 162 19 HIS HB3 H 3.268 0.0030 2 90 162 19 HIS HD2 H 7.184 0.0007 1 91 162 19 HIS HE2 H 8.308 0.0016 1 92 164 21 GLU H H 8.486 0.0011 1 93 164 21 GLU HA H 4.238 0.0000 1 94 164 21 GLU HB2 H 1.925 0.0000 2 95 164 21 GLU HB3 H 2.052 0.0078 2 96 164 21 GLU HG3 H 2.270 0.0000 2 97 165 22 SER H H 8.261 0.0000 1 98 165 22 SER HA H 4.426 0.0027 1 99 165 22 SER HB2 H 3.868 0.0034 2 100 165 22 SER HB3 H 3.897 0.0014 2 101 166 23 LEU H H 8.155 0.0017 1 102 166 23 LEU HA H 4.308 0.0064 1 103 166 23 LEU HB2 H 1.655 0.0165 2 104 166 23 LEU HB3 H 1.807 0.0000 2 105 166 23 LEU HG H 1.645 0.0002 1 106 166 23 LEU HD1 H 0.860 0.0147 2 107 166 23 LEU HD2 H 0.936 0.0006 2 108 167 24 ASP H H 8.238 0.0027 1 109 167 24 ASP HA H 4.595 0.0012 1 110 167 24 ASP HB2 H 2.571 0.0000 2 111 167 24 ASP HB3 H 2.752 0.0000 2 112 168 25 LEU H H 8.183 0.0039 1 113 168 25 LEU HA H 4.313 0.0025 1 114 168 25 LEU HB2 H 1.658 0.0099 2 115 168 25 LEU HB3 H 1.827 0.0000 2 116 168 25 LEU HG H 1.644 0.0011 1 117 168 25 LEU HD1 H 0.844 0.0111 2 118 168 25 LEU HD2 H 0.936 0.0000 2 119 169 26 ARG H H 8.254 0.0042 1 120 169 26 ARG HA H 4.263 0.0000 1 121 169 26 ARG HB2 H 1.820 0.0000 2 122 169 26 ARG HB3 H 1.907 0.0000 2 123 169 26 ARG HG3 H 1.655 0.0000 2 124 169 26 ARG HD2 H 2.688 0.0000 2 125 170 27 ALA H H 8.071 0.0035 1 126 170 27 ALA HA H 4.271 0.0000 1 127 170 27 ALA HB H 1.405 0.0000 1 stop_ save_