data_6495 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments and relaxation data for Chorismate Mutase from Bacillus subtilis in complex with inhibitor ; _BMRB_accession_number 6495 _BMRB_flat_file_name bmr6495.str _Entry_type original _Submission_date 2005-02-08 _Accession_date 2005-02-08 _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 Eletsky Alexander . . 2 Kienhofer Alexander . . 3 Hilvert Donald . . 4 Pervushin Konstantin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 T1_relaxation 2 T2_relaxation 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 221 "13C chemical shifts" 243 "15N chemical shifts" 119 "T1 relaxation values" 232 "T2 relaxation values" 230 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-11 update BMRB 'residue name for residue 112 corrected in relaxation save frames' stop_ loop_ _Related_BMRB_accession_number _Relationship 6494 'BsCM protein in free form' 6496 'BsCM protein with prephenate' stop_ save_ ############################# # Citation for this entry # ############################# save_main_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Investigation of Ligand Binding and Protein Dynamics in Bacillus subtilis Chorismate Mutase by Transverse Relaxation Optimized Spectroscopy-Nuclear Magnetic Resonance ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15865424 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Eletsky Alexander . . 2 Kienhofer Alexander . . 3 Hilvert Donald . . 4 Pervushin Konstantin . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 44 _Journal_issue 18 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6788 _Page_last 6799 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'BsCM trimer' _Abbreviation_common 'BsCM trimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'BsCM polypeptide_A' $BsCM_polypeptide 'BsCM polypeptide_B' $BsCM_polypeptide 'BsCM polypeptide_C' $BsCM_polypeptide TSA_A $TSA TSA_B $TSA TSA_C $TSA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_BsCM_polypeptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BsCM _Abbreviation_common BsCM _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 127 _Mol_residue_sequence ; MMIRGIRGATTVERDTEEEI LQKTKQLLEKIIEENHTKPE DVVQMLLSATPDLHAVFPAK AVRELSGWQYVPVTCMQEMD VTGGLKKCIRVMMTVQTDVP QDQIRHVYLEKAVVLRPDLS LTKNTEL ; loop_ _Residue_seq_code _Residue_label 1 MET 2 MET 3 ILE 4 ARG 5 GLY 6 ILE 7 ARG 8 GLY 9 ALA 10 THR 11 THR 12 VAL 13 GLU 14 ARG 15 ASP 16 THR 17 GLU 18 GLU 19 GLU 20 ILE 21 LEU 22 GLN 23 LYS 24 THR 25 LYS 26 GLN 27 LEU 28 LEU 29 GLU 30 LYS 31 ILE 32 ILE 33 GLU 34 GLU 35 ASN 36 HIS 37 THR 38 LYS 39 PRO 40 GLU 41 ASP 42 VAL 43 VAL 44 GLN 45 MET 46 LEU 47 LEU 48 SER 49 ALA 50 THR 51 PRO 52 ASP 53 LEU 54 HIS 55 ALA 56 VAL 57 PHE 58 PRO 59 ALA 60 LYS 61 ALA 62 VAL 63 ARG 64 GLU 65 LEU 66 SER 67 GLY 68 TRP 69 GLN 70 TYR 71 VAL 72 PRO 73 VAL 74 THR 75 CYS 76 MET 77 GLN 78 GLU 79 MET 80 ASP 81 VAL 82 THR 83 GLY 84 GLY 85 LEU 86 LYS 87 LYS 88 CYS 89 ILE 90 ARG 91 VAL 92 MET 93 MET 94 THR 95 VAL 96 GLN 97 THR 98 ASP 99 VAL 100 PRO 101 GLN 102 ASP 103 GLN 104 ILE 105 ARG 106 HIS 107 VAL 108 TYR 109 LEU 110 GLU 111 LYS 112 ALA 113 VAL 114 VAL 115 LEU 116 ARG 117 PRO 118 ASP 119 LEU 120 SER 121 LEU 122 THR 123 LYS 124 ASN 125 THR 126 GLU 127 LEU stop_ _Sequence_homology_query_date 2010-09-18 _Sequence_homology_query_revised_last_date 2010-07-24 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 REF ZP_03600723 'chorismate mutase (isozymes 1 and 2) [Bacillus subtilis subsp. subtilis str. JH642]' 100.00 127 99.21 99.21 3.30e-67 SP P19080 'RecName: Full=Chorismate mutase; Short=CM' 100.00 127 99.21 99.21 3.30e-67 REF ZP_03592031 'chorismate mutase (isozymes 1 and 2) [Bacillus subtilis subsp. subtilis str. 168]' 100.00 127 99.21 99.21 3.30e-67 REF ZP_03596312 'chorismate mutase (isozymes 1 and 2) [Bacillus subtilis subsp. subtilis str. NCIB 3610]' 100.00 127 100.00 100.00 1.02e-67 GB ABN13175 'chorismate mutase [Bacillus subtilis subsp. subtilis str. 168]' 99.21 126 99.21 99.21 1.59e-66 REF NP_390150 'chorismate mutase [Bacillus subtilis subsp. subtilis str. 168]' 100.00 127 99.21 99.21 3.30e-67 GB ABN05305 'chorismate mutase [Bacillus subtilis]' 100.00 127 99.21 99.21 3.30e-67 GB ABN05308 'chorismate mutase [Bacillus subtilis]' 100.00 127 99.21 99.21 3.30e-67 GB AAA20861 'AroH [Bacillus subtilis]' 100.00 127 99.21 99.21 3.30e-67 GB AAA22249 'chorismate mutase (aroH) [Bacillus subtilis]' 100.00 127 100.00 100.00 1.02e-67 DBJ BAI85767 'chorismate mutase [Bacillus subtilis subsp. natto BEST195]' 100.00 127 100.00 100.00 1.02e-67 EMBL CAB14185 'chorismate mutase [Bacillus subtilis subsp. subtilis str. 168]' 100.00 127 99.21 99.21 3.30e-67 PDB 2CHS 'Crystal Structures Of The Monofunctional Chorismate Mutase From Bacillus Subtilis And Its Complex With A Transition State Analog' 100.00 127 100.00 100.00 1.02e-67 PDB 2CHT 'Crystal Structures Of The Monofunctional Chorismate Mutase From Bacillus Subtilis And Its Complex With A Transition State Analog' 100.00 127 100.00 100.00 1.02e-67 PDB 1COM 'The Monofunctional Chorismate Mutase From Bacillus Subtilis: Structure Determination Of Chorismate Mutase And Its Complexes With A Transition State Analog And Prephenate, And Implications On The Mechanism Of Enzymatic Reaction' 100.00 127 100.00 100.00 1.02e-67 PDB 1DBF 'Chorismate Mutase From Bacillus Subtilis At 1.30 Angstrom' 100.00 127 100.00 100.00 1.02e-67 BMRB 6494 BsCM 100.00 127 100.00 100.00 1.02e-67 BMRB 6496 BsCM 100.00 127 100.00 100.00 1.02e-67 stop_ save_ ############# # Ligands # ############# save_TSA _Saveframe_category ligand _Mol_type non-polymer _Name_common . _BMRB_code . _PDB_code . _Molecular_mass . _Mol_charge . _Mol_paramagnetic . _Mol_aromatic . _Details . loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING . . ? ? 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 $BsCM_polypeptide 'Bacillus subtilis' 1423 Eubacteria . Bacillus subtilis 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 $BsCM_polypeptide 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N_BsCM_TSA _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BsCM_polypeptide . mM '[U-95% 15N]' $TSA . mM . stop_ save_ save_DL-BsCM _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BsCM_polypeptide . mM '[U-50% 2H; U-95% 13C; U-95% 15N]' $TSA . mM . stop_ save_ save_15N_BsCM _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BsCM_polypeptide . mM [U-15N] stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer . _Model . _Field_strength . _Details . save_ ############################# # NMR applied experiments # ############################# save_TROSY-HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name TROSY-HNCA _Sample_label . save_ save_NOESY-TROSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY-TROSY _Sample_label . save_ save_TOCSY-TROSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-TROSY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name TROSY-HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY-TROSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-TROSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 0.1 pH temperature 293 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 0.0 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.0 . 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_Backbone_chemical_shift_of_unliganded_BsCM _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label TROSY-HNCA NOESY-TROSY TOCSY-TROSY stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'BsCM polypeptide_A' _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 . 1 MET CA C 54.900 0.200 1 2 . 1 MET C C 172.700 0.200 1 3 . 1 MET HA H 3.900 0.010 1 4 . 2 MET H H 8.360 0.010 1 5 . 2 MET N N 125.600 0.050 1 6 . 2 MET CA C 54.100 0.200 1 7 . 2 MET C C 171.500 0.200 1 8 . 2 MET HA H 4.430 0.010 1 9 . 3 ILE H H 7.840 0.010 1 10 . 3 ILE N N 119.200 0.050 1 11 . 3 ILE CA C 57.000 0.200 1 12 . 3 ILE C C 173.900 0.200 1 13 . 3 ILE HA H 5.310 0.010 1 14 . 4 ARG H H 9.300 0.010 1 15 . 4 ARG N N 119.800 0.050 1 16 . 4 ARG CA C 54.700 0.200 1 17 . 4 ARG C C 175.400 0.200 1 18 . 4 ARG HA H 4.850 0.010 1 19 . 5 GLY H H 7.990 0.010 1 20 . 5 GLY N N 107.800 0.050 1 21 . 5 GLY CA C 44.300 0.200 1 22 . 5 GLY C C 171.600 0.200 1 23 . 5 GLY HA2 H 3.510 0.010 2 24 . 6 ILE H H 9.220 0.010 1 25 . 6 ILE N N 123.200 0.050 1 26 . 6 ILE CA C 61.400 0.200 1 27 . 6 ILE C C 176.100 0.200 1 28 . 6 ILE HA H 4.440 0.010 1 29 . 7 ARG H H 12.020 0.010 1 30 . 7 ARG N N 129.700 0.050 1 31 . 7 ARG CA C 51.400 0.200 1 32 . 7 ARG C C 177.000 0.200 1 33 . 7 ARG HA H 5.130 0.010 1 34 . 8 GLY H H 7.650 0.010 1 35 . 8 GLY N N 100.900 0.050 1 36 . 8 GLY CA C 44.500 0.200 1 37 . 8 GLY C C 173.800 0.200 1 38 . 8 GLY HA2 H 3.400 0.010 1 39 . 8 GLY HA3 H 4.930 0.010 1 40 . 9 ALA H H 8.450 0.010 1 41 . 9 ALA N N 124.800 0.050 1 42 . 9 ALA CA C 51.800 0.200 1 43 . 9 ALA C C 173.200 0.200 1 44 . 9 ALA HA H 5.310 0.010 1 45 . 10 THR H H 9.210 0.010 1 46 . 10 THR N N 115.900 0.050 1 47 . 10 THR CA C 58.900 0.200 1 48 . 10 THR C C 171.900 0.200 1 49 . 10 THR HA H 5.000 0.010 1 50 . 11 THR H H 8.090 0.010 1 51 . 11 THR N N 112.800 0.050 1 52 . 11 THR CA C 59.500 0.200 1 53 . 11 THR C C 173.100 0.200 1 54 . 11 THR HA H 5.720 0.010 1 55 . 12 VAL H H 8.100 0.010 1 56 . 12 VAL N N 109.600 0.050 1 57 . 12 VAL CA C 57.600 0.200 1 58 . 12 VAL C C 175.900 0.200 1 59 . 12 VAL HA H 4.750 0.010 1 60 . 13 GLU H H 9.660 0.010 1 61 . 13 GLU N N 120.500 0.050 1 62 . 13 GLU CA C 56.700 0.200 1 63 . 13 GLU C C 177.800 0.200 1 64 . 13 GLU HA H 4.200 0.010 1 65 . 14 ARG H H 7.700 0.010 1 66 . 14 ARG N N 116.500 0.050 1 67 . 14 ARG CA C 53.500 0.200 1 68 . 14 ARG C C 172.400 0.200 1 69 . 14 ARG HA H 4.430 0.010 1 70 . 15 ASP H H 8.510 0.010 1 71 . 15 ASP N N 119.600 0.050 1 72 . 15 ASP CA C 51.800 0.200 1 73 . 15 ASP C C 174.900 0.200 1 74 . 15 ASP HA H 4.690 0.010 1 75 . 16 THR H H 7.530 0.010 1 76 . 16 THR N N 113.400 0.050 1 77 . 16 THR CA C 57.800 0.200 1 78 . 16 THR C C 173.200 0.200 1 79 . 16 THR HA H 4.520 0.010 1 80 . 17 GLU H H 9.130 0.010 1 81 . 17 GLU N N 124.900 0.050 1 82 . 17 GLU CA C 58.800 0.200 1 83 . 17 GLU C C 177.400 0.200 1 84 . 17 GLU HA H 4.460 0.010 1 85 . 18 GLU H H 8.790 0.010 1 86 . 18 GLU N N 116.300 0.050 1 87 . 18 GLU CA C 59.300 0.200 1 88 . 18 GLU C C 179.500 0.200 1 89 . 18 GLU HA H 3.940 0.010 1 90 . 19 GLU H H 7.530 0.010 1 91 . 19 GLU N N 119.300 0.050 1 92 . 19 GLU CA C 59.100 0.200 1 93 . 19 GLU C C 179.300 0.200 1 94 . 19 GLU HA H 4.160 0.010 1 95 . 20 ILE H H 8.160 0.010 1 96 . 20 ILE N N 118.200 0.050 1 97 . 20 ILE CA C 65.700 0.200 1 98 . 20 ILE HA H 3.510 0.010 1 99 . 21 LEU H H 8.630 0.010 1 100 . 21 LEU N N 120.100 0.050 1 101 . 21 LEU CA C 58.100 0.200 1 102 . 21 LEU C C 179.500 0.200 1 103 . 21 LEU HA H 3.940 0.010 1 104 . 22 GLN H H 8.030 0.010 1 105 . 22 GLN N N 119.400 0.050 1 106 . 22 GLN CA C 58.900 0.200 1 107 . 22 GLN C C 180.100 0.200 1 108 . 22 GLN HA H 3.980 0.010 1 109 . 23 LYS H H 8.640 0.010 1 110 . 23 LYS N N 117.700 0.050 1 111 . 23 LYS CA C 57.300 0.200 1 112 . 23 LYS C C 182.200 0.200 1 113 . 23 LYS HA H 4.110 0.010 1 114 . 24 THR H H 8.170 0.010 1 115 . 24 THR N N 119.300 0.050 1 116 . 24 THR CA C 68.300 0.200 1 117 . 24 THR C C 175.300 0.200 1 118 . 24 THR HA H 3.520 0.010 1 119 . 25 LYS H H 8.280 0.010 1 120 . 25 LYS N N 122.900 0.050 1 121 . 25 LYS CA C 60.500 0.200 1 122 . 25 LYS C C 177.700 0.200 1 123 . 25 LYS HA H 3.490 0.010 1 124 . 26 GLN H H 7.950 0.010 1 125 . 26 GLN N N 116.200 0.050 1 126 . 26 GLN CA C 58.300 0.200 1 127 . 26 GLN C C 179.300 0.200 1 128 . 26 GLN HA H 4.070 0.010 1 129 . 27 LEU H H 7.530 0.010 1 130 . 27 LEU N N 121.300 0.050 1 131 . 27 LEU CA C 57.400 0.200 1 132 . 27 LEU C C 177.800 0.200 1 133 . 27 LEU HA H 4.090 0.010 1 134 . 28 LEU H H 8.210 0.010 1 135 . 28 LEU N N 118.300 0.050 1 136 . 28 LEU CA C 57.300 0.200 1 137 . 28 LEU C C 179.000 0.200 1 138 . 28 LEU HA H 3.680 0.010 1 139 . 29 GLU H H 8.790 0.010 1 140 . 29 GLU N N 116.300 0.050 1 141 . 29 GLU CA C 59.500 0.200 1 142 . 29 GLU C C 180.200 0.200 1 143 . 29 GLU HA H 3.690 0.010 1 144 . 30 LYS H H 7.750 0.010 1 145 . 30 LYS N N 121.300 0.050 1 146 . 30 LYS CA C 57.200 0.200 1 147 . 30 LYS C C 178.800 0.200 1 148 . 30 LYS HA H 4.320 0.010 1 149 . 31 ILE H H 8.250 0.010 1 150 . 31 ILE N N 120.500 0.050 1 151 . 31 ILE CA C 66.500 0.200 1 152 . 31 ILE C C 179.600 0.200 1 153 . 31 ILE HA H 3.400 0.010 1 154 . 32 ILE H H 8.520 0.010 1 155 . 32 ILE N N 120.900 0.050 1 156 . 32 ILE CA C 64.900 0.200 1 157 . 32 ILE C C 179.200 0.200 1 158 . 32 ILE HA H 3.700 0.010 1 159 . 33 GLU H H 8.150 0.010 1 160 . 33 GLU N N 121.100 0.050 1 161 . 33 GLU CA C 58.400 0.200 1 162 . 33 GLU C C 180.300 0.200 1 163 . 33 GLU HA H 4.040 0.010 1 164 . 34 GLU H H 8.330 0.010 1 165 . 34 GLU N N 115.500 0.050 1 166 . 34 GLU CA C 57.800 0.200 1 167 . 34 GLU C C 177.900 0.200 1 168 . 34 GLU HA H 4.050 0.010 1 169 . 35 ASN H H 7.760 0.010 1 170 . 35 ASN N N 112.400 0.050 1 171 . 35 ASN CA C 53.100 0.200 1 172 . 35 ASN C C 173.300 0.200 1 173 . 35 ASN HA H 4.040 0.010 1 174 . 36 HIS H H 7.790 0.010 1 175 . 36 HIS N N 119.700 0.050 1 176 . 36 HIS CA C 56.100 0.200 1 177 . 36 HIS C C 174.300 0.200 1 178 . 36 HIS HA H 4.360 0.010 1 179 . 37 THR H H 7.710 0.010 1 180 . 37 THR N N 117.200 0.050 1 181 . 37 THR CA C 64.400 0.200 1 182 . 37 THR C C 174.200 0.200 1 183 . 37 THR HA H 3.940 0.010 1 184 . 38 LYS H H 8.900 0.010 1 185 . 38 LYS N N 128.900 0.050 1 186 . 38 LYS CA C 52.700 0.200 1 187 . 38 LYS HA H 4.800 0.010 1 188 . 39 PRO CA C 63.900 0.200 1 189 . 39 PRO C C 179.200 0.200 1 190 . 40 GLU H H 9.040 0.010 1 191 . 40 GLU N N 115.600 0.050 1 192 . 40 GLU CA C 58.600 0.200 1 193 . 40 GLU C C 177.300 0.200 1 194 . 40 GLU HA H 3.810 0.010 1 195 . 41 ASP H H 7.620 0.010 1 196 . 41 ASP N N 119.800 0.050 1 197 . 41 ASP CA C 54.400 0.200 1 198 . 41 ASP C C 174.300 0.200 1 199 . 41 ASP HA H 4.780 0.010 1 200 . 42 VAL H H 7.630 0.010 1 201 . 42 VAL N N 121.800 0.050 1 202 . 42 VAL CA C 62.300 0.200 1 203 . 42 VAL C C 174.700 0.200 1 204 . 42 VAL HA H 3.980 0.010 1 205 . 43 VAL H H 8.910 0.010 1 206 . 43 VAL N N 128.500 0.050 1 207 . 43 VAL CA C 64.500 0.200 1 208 . 43 VAL C C 176.500 0.200 1 209 . 44 GLN H H 7.250 0.010 1 210 . 44 GLN N N 105.300 0.050 1 211 . 44 GLN CA C 53.200 0.200 1 212 . 44 GLN C C 172.200 0.200 1 213 . 45 MET H H 8.670 0.010 1 214 . 45 MET N N 117.900 0.050 1 215 . 45 MET CA C 54.500 0.200 1 216 . 45 MET C C 171.500 0.200 1 217 . 45 MET HA H 5.190 0.010 1 218 . 46 LEU H H 8.220 0.010 1 219 . 46 LEU N N 121.500 0.050 1 220 . 46 LEU CA C 52.100 0.200 1 221 . 46 LEU C C 176.000 0.200 1 222 . 46 LEU HA H 5.470 0.010 1 223 . 47 LEU H H 8.060 0.010 1 224 . 47 LEU N N 123.100 0.050 1 225 . 47 LEU CA C 53.900 0.200 1 226 . 47 LEU C C 174.000 0.200 1 227 . 47 LEU HA H 5.540 0.010 1 228 . 48 SER H H 9.580 0.010 1 229 . 48 SER N N 117.400 0.050 1 230 . 48 SER CA C 53.200 0.200 1 231 . 48 SER C C 172.200 0.200 1 232 . 48 SER HA H 6.150 0.010 1 233 . 49 ALA H H 7.900 0.010 1 234 . 49 ALA N N 120.100 0.050 1 235 . 49 ALA CA C 49.200 0.200 1 236 . 49 ALA C C 177.800 0.200 1 237 . 49 ALA HA H 5.550 0.010 1 238 . 50 THR H H 8.020 0.010 1 239 . 50 THR N N 114.300 0.050 1 240 . 50 THR CA C 60.600 0.200 1 241 . 51 PRO CA C 64.000 0.200 1 242 . 51 PRO C C 173.100 0.200 1 243 . 52 ASP H H 8.000 0.010 1 244 . 52 ASP N N 116.900 0.050 1 245 . 52 ASP CA C 52.000 0.200 1 246 . 52 ASP C C 174.300 0.200 1 247 . 52 ASP HA H 4.560 0.010 1 248 . 53 LEU H H 6.930 0.010 1 249 . 53 LEU N N 120.000 0.050 1 250 . 53 LEU CA C 52.900 0.200 1 251 . 53 LEU C C 174.700 0.200 1 252 . 53 LEU HA H 4.400 0.010 1 253 . 54 HIS H H 10.130 0.010 1 254 . 54 HIS N N 117.500 0.050 1 255 . 54 HIS CA C 53.800 0.200 1 256 . 54 HIS C C 176.500 0.200 1 257 . 55 ALA H H 9.790 0.010 1 258 . 55 ALA N N 123.700 0.050 1 259 . 55 ALA CA C 56.000 0.200 1 260 . 55 ALA C C 178.600 0.200 1 261 . 56 VAL H H 6.890 0.010 1 262 . 56 VAL N N 110.600 0.050 1 263 . 56 VAL CA C 59.100 0.200 1 264 . 56 VAL C C 170.200 0.200 1 265 . 56 VAL HA H 4.050 0.010 1 266 . 57 PHE H H 7.380 0.010 1 267 . 57 PHE N N 121.900 0.050 1 268 . 57 PHE CA C 56.400 0.200 1 269 . 58 PRO CA C 63.900 0.200 1 270 . 58 PRO C C 174.800 0.200 1 271 . 59 ALA H H 6.000 0.010 1 272 . 59 ALA N N 114.800 0.050 1 273 . 59 ALA CA C 53.100 0.200 1 274 . 59 ALA C C 176.400 0.200 1 275 . 59 ALA HA H 3.610 0.010 1 276 . 60 LYS H H 7.310 0.010 1 277 . 60 LYS N N 120.100 0.050 1 278 . 60 LYS CA C 58.600 0.200 1 279 . 60 LYS C C 178.900 0.200 1 280 . 60 LYS HA H 4.040 0.010 1 281 . 61 ALA H H 7.510 0.010 1 282 . 61 ALA N N 118.700 0.050 1 283 . 61 ALA CA C 53.500 0.200 1 284 . 61 ALA C C 179.500 0.200 1 285 . 61 ALA HA H 3.860 0.010 1 286 . 62 VAL H H 7.540 0.010 1 287 . 62 VAL N N 115.600 0.050 1 288 . 62 VAL CA C 65.300 0.200 1 289 . 62 VAL C C 177.000 0.200 1 290 . 62 VAL HA H 3.110 0.010 1 291 . 63 ARG H H 6.630 0.010 1 292 . 63 ARG N N 112.300 0.050 1 293 . 63 ARG CA C 56.400 0.200 1 294 . 63 ARG C C 177.300 0.200 1 295 . 63 ARG HA H 4.210 0.010 1 296 . 64 GLU H H 7.240 0.010 1 297 . 64 GLU N N 116.900 0.050 1 298 . 64 GLU CA C 56.100 0.200 1 299 . 64 GLU C C 176.900 0.200 1 300 . 65 LEU H H 7.250 0.010 1 301 . 65 LEU N N 121.700 0.050 1 302 . 65 LEU CA C 53.300 0.200 1 303 . 65 LEU C C 177.000 0.200 1 304 . 65 LEU HA H 4.300 0.010 1 305 . 66 SER H H 8.590 0.010 1 306 . 66 SER N N 120.400 0.050 1 307 . 66 SER CA C 59.200 0.200 1 308 . 67 GLY H H 9.010 0.010 1 309 . 67 GLY N N 116.000 0.050 1 310 . 67 GLY CA C 45.400 0.200 1 311 . 67 GLY C C 176.700 0.200 1 312 . 68 TRP H H 7.970 0.010 1 313 . 68 TRP N N 121.700 0.050 1 314 . 68 TRP CA C 58.800 0.200 1 315 . 68 TRP C C 176.800 0.200 1 316 . 68 TRP HA H 4.370 0.010 1 317 . 69 GLN H H 8.550 0.010 1 318 . 69 GLN N N 120.800 0.050 1 319 . 69 GLN CA C 58.900 0.200 1 320 . 69 GLN C C 176.100 0.200 1 321 . 69 GLN HA H 3.710 0.010 1 322 . 70 TYR H H 8.490 0.010 1 323 . 70 TYR N N 115.500 0.050 1 324 . 70 TYR CA C 56.200 0.200 1 325 . 70 TYR C C 173.900 0.200 1 326 . 71 VAL H H 7.140 0.010 1 327 . 71 VAL N N 124.700 0.050 1 328 . 71 VAL CA C 60.600 0.200 1 329 . 71 VAL HA H 3.950 0.010 1 330 . 72 PRO CA C 62.000 0.200 1 331 . 72 PRO C C 175.400 0.200 1 332 . 72 PRO HA H 4.530 0.010 1 333 . 73 VAL H H 9.300 0.010 1 334 . 73 VAL N N 122.900 0.050 1 335 . 73 VAL CA C 57.400 0.200 1 336 . 73 VAL C C 173.800 0.200 1 337 . 73 VAL HA H 5.580 0.010 1 338 . 74 THR H H 7.640 0.010 1 339 . 74 THR N N 118.000 0.050 1 340 . 74 THR CA C 62.300 0.200 1 341 . 74 THR C C 171.400 0.200 1 342 . 74 THR HA H 4.850 0.010 1 343 . 75 CYS H H 7.300 0.010 1 344 . 75 CYS N N 120.500 0.050 1 345 . 75 CYS CA C 56.900 0.200 1 346 . 75 CYS C C 172.500 0.200 1 347 . 75 CYS HA H 6.130 0.010 1 348 . 76 MET H H 8.000 0.010 1 349 . 76 MET N N 112.200 0.050 1 350 . 76 MET CA C 54.800 0.200 1 351 . 76 MET C C 173.000 0.200 1 352 . 77 GLN H H 8.440 0.010 1 353 . 77 GLN N N 119.700 0.050 1 354 . 77 GLN CA C 55.200 0.200 1 355 . 77 GLN C C 175.900 0.200 1 356 . 78 GLU H H 8.110 0.010 1 357 . 78 GLU N N 127.700 0.050 1 358 . 78 GLU CA C 54.600 0.200 1 359 . 78 GLU C C 176.200 0.200 1 360 . 79 MET H H 11.890 0.010 1 361 . 79 MET N N 127.300 0.050 1 362 . 79 MET CA C 57.200 0.200 1 363 . 79 MET C C 175.200 0.200 1 364 . 79 MET HA H 3.920 0.010 1 365 . 80 ASP H H 9.220 0.010 1 366 . 80 ASP N N 122.600 0.050 1 367 . 80 ASP CA C 52.000 0.200 1 368 . 80 ASP C C 175.300 0.200 1 369 . 80 ASP HA H 4.590 0.010 1 370 . 81 VAL H H 7.210 0.010 1 371 . 81 VAL N N 126.500 0.050 1 372 . 81 VAL CA C 60.100 0.200 1 373 . 81 VAL C C 178.100 0.200 1 374 . 81 VAL HA H 4.400 0.010 1 375 . 82 THR H H 8.900 0.010 1 376 . 82 THR N N 128.900 0.050 1 377 . 82 THR CA C 64.400 0.200 1 378 . 82 THR HA H 3.950 0.010 1 379 . 83 GLY CA C 44.800 0.200 1 380 . 83 GLY C C 174.600 0.200 1 381 . 84 GLY H H 8.480 0.010 1 382 . 84 GLY N N 110.300 0.050 1 383 . 84 GLY CA C 43.800 0.200 1 384 . 84 GLY C C 172.700 0.200 1 385 . 84 GLY HA2 H 3.570 0.010 1 386 . 84 GLY HA3 H 4.220 0.010 1 387 . 85 LEU H H 8.050 0.010 1 388 . 85 LEU N N 126.200 0.050 1 389 . 85 LEU CA C 55.400 0.200 1 390 . 85 LEU C C 177.300 0.200 1 391 . 85 LEU HA H 4.200 0.010 1 392 . 86 LYS H H 8.170 0.010 1 393 . 86 LYS N N 126.600 0.050 1 394 . 86 LYS CA C 54.900 0.200 1 395 . 86 LYS C C 174.900 0.200 1 396 . 86 LYS HA H 4.270 0.010 1 397 . 87 LYS H H 9.500 0.010 1 398 . 87 LYS N N 119.500 0.050 1 399 . 87 LYS CA C 56.500 0.200 1 400 . 87 LYS C C 172.900 0.200 1 401 . 87 LYS HA H 4.830 0.010 1 402 . 88 CYS H H 8.380 0.010 1 403 . 88 CYS N N 117.000 0.050 1 404 . 88 CYS CA C 57.200 0.200 1 405 . 88 CYS C C 174.500 0.200 1 406 . 88 CYS HA H 5.170 0.010 1 407 . 89 ILE H H 8.400 0.010 1 408 . 89 ILE N N 133.200 0.050 1 409 . 89 ILE CA C 58.800 0.200 1 410 . 89 ILE C C 173.600 0.200 1 411 . 89 ILE HA H 5.020 0.010 1 412 . 90 ARG H H 8.930 0.010 1 413 . 90 ARG N N 125.300 0.050 1 414 . 90 ARG CA C 53.600 0.200 1 415 . 90 ARG C C 175.000 0.200 1 416 . 91 VAL H H 8.370 0.010 1 417 . 91 VAL N N 116.800 0.050 1 418 . 91 VAL CA C 58.400 0.200 1 419 . 91 VAL C C 175.300 0.200 1 420 . 91 VAL HA H 5.140 0.010 1 421 . 92 MET H H 8.950 0.010 1 422 . 92 MET N N 126.700 0.050 1 423 . 92 MET CA C 54.200 0.200 1 424 . 92 MET C C 174.000 0.200 1 425 . 92 MET HA H 5.230 0.010 1 426 . 93 MET H H 10.180 0.010 1 427 . 93 MET N N 134.800 0.050 1 428 . 93 MET CA C 54.700 0.200 1 429 . 93 MET C C 172.800 0.200 1 430 . 93 MET HA H 4.700 0.010 1 431 . 94 THR H H 8.650 0.010 1 432 . 94 THR N N 126.400 0.050 1 433 . 94 THR CA C 62.800 0.200 1 434 . 94 THR C C 173.300 0.200 1 435 . 94 THR HA H 4.840 0.010 1 436 . 95 VAL H H 9.190 0.010 1 437 . 95 VAL N N 121.700 0.050 1 438 . 95 VAL CA C 58.600 0.200 1 439 . 95 VAL C C 173.400 0.200 1 440 . 95 VAL HA H 5.460 0.010 1 441 . 96 GLN H H 8.990 0.010 1 442 . 96 GLN N N 123.100 0.050 1 443 . 96 GLN CA C 54.900 0.200 1 444 . 96 GLN C C 174.900 0.200 1 445 . 96 GLN HA H 5.120 0.010 1 446 . 97 THR H H 8.680 0.010 1 447 . 97 THR N N 123.500 0.050 1 448 . 97 THR CA C 60.100 0.200 1 449 . 97 THR C C 170.100 0.200 1 450 . 97 THR HA H 4.640 0.010 1 451 . 98 ASP H H 8.620 0.010 1 452 . 98 ASP N N 127.200 0.050 1 453 . 98 ASP CA C 53.100 0.200 1 454 . 98 ASP C C 176.500 0.200 1 455 . 98 ASP HA H 4.830 0.010 1 456 . 99 VAL H H 8.370 0.010 1 457 . 99 VAL N N 128.000 0.050 1 458 . 99 VAL CA C 61.400 0.200 1 459 . 100 PRO CA C 62.200 0.200 1 460 . 100 PRO C C 177.500 0.200 1 461 . 100 PRO HA H 4.320 0.010 1 462 . 101 GLN H H 8.920 0.010 1 463 . 101 GLN N N 121.200 0.050 1 464 . 101 GLN CA C 59.500 0.200 1 465 . 101 GLN C C 178.700 0.200 1 466 . 101 GLN HA H 3.710 0.010 1 467 . 102 ASP H H 8.530 0.010 1 468 . 102 ASP N N 115.200 0.050 1 469 . 102 ASP CA C 54.400 0.200 1 470 . 102 ASP C C 174.700 0.200 1 471 . 102 ASP HA H 3.510 0.010 1 472 . 103 GLN H H 7.730 0.010 1 473 . 103 GLN N N 117.200 0.050 1 474 . 103 GLN CA C 54.300 0.200 1 475 . 103 GLN C C 175.600 0.200 1 476 . 104 ILE H H 6.620 0.010 1 477 . 104 ILE N N 124.500 0.050 1 478 . 104 ILE CA C 59.600 0.200 1 479 . 104 ILE C C 175.000 0.200 1 480 . 104 ILE HA H 3.680 0.010 1 481 . 105 ARG H H 7.960 0.010 1 482 . 105 ARG N N 128.100 0.050 1 483 . 105 ARG CA C 54.400 0.200 1 484 . 105 ARG C C 172.700 0.200 1 485 . 105 ARG HA H 4.420 0.010 1 486 . 106 HIS H H 8.130 0.010 1 487 . 106 HIS N N 126.700 0.050 1 488 . 106 HIS CA C 56.000 0.200 1 489 . 106 HIS C C 178.000 0.200 1 490 . 106 HIS HA H 5.010 0.010 1 491 . 107 VAL H H 8.020 0.010 1 492 . 107 VAL N N 122.800 0.050 1 493 . 107 VAL CA C 62.600 0.200 1 494 . 107 VAL C C 171.000 0.200 1 495 . 107 VAL HA H 4.230 0.010 1 496 . 108 TYR H H 8.330 0.010 1 497 . 108 TYR N N 128.500 0.050 1 498 . 108 TYR CA C 56.400 0.200 1 499 . 108 TYR C C 173.900 0.200 1 500 . 108 TYR HA H 4.840 0.010 1 501 . 109 LEU H H 8.540 0.010 1 502 . 109 LEU N N 121.600 0.050 1 503 . 109 LEU CA C 52.200 0.200 1 504 . 109 LEU C C 176.000 0.200 1 505 . 109 LEU HA H 4.820 0.010 1 506 . 110 GLU H H 8.870 0.010 1 507 . 110 GLU N N 114.300 0.050 1 508 . 110 GLU CA C 55.700 0.200 1 509 . 110 GLU C C 179.700 0.200 1 510 . 110 GLU HA H 3.800 0.010 1 511 . 111 LYS H H 8.290 0.010 1 512 . 111 LYS N N 121.300 0.050 1 513 . 111 LYS CA C 57.700 0.200 1 514 . 111 LYS C C 177.400 0.200 1 515 . 111 LYS HA H 4.340 0.010 1 516 . 112 ALA H H 8.250 0.010 1 517 . 112 ALA N N 118.600 0.050 1 518 . 112 ALA CA C 52.200 0.200 1 519 . 112 ALA C C 178.100 0.200 1 520 . 112 ALA HA H 4.190 0.010 1 521 . 113 VAL H H 6.830 0.010 1 522 . 113 VAL N N 114.700 0.050 1 523 . 113 VAL CA C 64.000 0.200 1 524 . 113 VAL C C 176.500 0.200 1 525 . 113 VAL HA H 3.830 0.010 1 526 . 114 VAL H H 6.420 0.010 1 527 . 114 VAL N N 112.200 0.050 1 528 . 114 VAL CA C 61.200 0.200 1 529 . 114 VAL C C 177.200 0.200 1 530 . 114 VAL HA H 4.110 0.010 1 531 . 115 LEU H H 7.500 0.010 1 532 . 115 LEU N N 120.600 0.050 1 533 . 115 LEU CA C 56.700 0.200 1 534 . 115 LEU C C 178.400 0.200 1 535 . 116 ARG H H 7.600 0.010 1 536 . 116 ARG N N 116.600 0.050 1 537 . 116 ARG CA C 49.500 0.200 1 538 . 116 ARG HA H 4.790 0.010 1 539 . 117 PRO CA C 64.200 0.200 1 540 . 117 PRO C C 177.600 0.200 1 541 . 118 ASP H H 8.870 0.010 1 542 . 118 ASP N N 114.800 0.050 1 543 . 118 ASP CA C 54.400 0.200 1 544 . 118 ASP C C 176.300 0.200 1 545 . 119 LEU H H 7.490 0.010 1 546 . 119 LEU N N 119.900 0.050 1 547 . 119 LEU CA C 53.700 0.200 1 548 . 119 LEU C C 176.800 0.200 1 549 . 119 LEU HA H 4.320 0.010 1 550 . 120 SER H H 7.320 0.010 1 551 . 120 SER N N 114.000 0.050 1 552 . 120 SER CA C 58.400 0.200 1 553 . 120 SER C C 174.900 0.200 1 554 . 120 SER HA H 4.280 0.010 1 555 . 121 LEU H H 8.430 0.010 1 556 . 121 LEU N N 125.200 0.050 1 557 . 121 LEU CA C 54.900 0.200 1 558 . 121 LEU C C 175.300 0.200 1 559 . 122 THR H H 8.120 0.010 1 560 . 122 THR N N 115.400 0.050 1 561 . 122 THR CA C 61.300 0.200 1 562 . 123 LYS H H 8.320 0.010 1 563 . 123 LYS N N 125.000 0.050 1 564 . 123 LYS CA C 55.800 0.200 1 565 . 123 LYS C C 175.000 0.200 1 566 . 123 LYS HA H 4.350 0.010 1 567 . 124 ASN H H 8.570 0.010 1 568 . 124 ASN N N 121.400 0.050 1 569 . 124 ASN CA C 53.000 0.200 1 570 . 124 ASN C C 178.300 0.200 1 571 . 125 THR H H 8.150 0.010 1 572 . 125 THR N N 115.500 0.050 1 573 . 125 THR CA C 61.700 0.200 1 574 . 125 THR C C 173.900 0.200 1 575 . 126 GLU H H 8.340 0.010 1 576 . 126 GLU N N 124.300 0.050 1 577 . 126 GLU CA C 56.000 0.200 1 578 . 126 GLU C C 175.200 0.200 1 579 . 126 GLU HA H 4.310 0.010 1 580 . 127 LEU H H 7.830 0.010 1 581 . 127 LEU N N 129.200 0.050 1 582 . 127 LEU CA C 56.200 0.200 1 583 . 127 LEU HA H 4.140 0.010 1 stop_ save_ save_T1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $15N_BsCM_TSA stop_ _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Nz _T1_value_units s _Mol_system_component_name 'BsCM polypeptide_A' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 2 MET N 1.169 0.029 2 3 ILE N 2.245 0.126 3 4 ARG N 2.226 0.116 4 5 GLY N 2.133 0.323 5 6 ILE N 2.327 0.108 6 7 ARG N 2.327 0.157 7 8 GLY N 2.315 0.229 8 9 ALA N 2.130 0.076 9 10 THR N 2.209 0.109 10 11 THR N 2.186 0.097 11 12 VAL N 2.268 0.134 12 13 GLU N 2.113 0.083 13 14 ARG N 1.780 0.022 14 15 ASP N 1.779 0.123 15 16 THR N 2.524 0.024 16 17 GLU N 2.137 0.026 17 18 GLU N 1.948 0.037 18 19 GLU N 2.088 0.036 19 20 ILE N 2.436 0.078 20 21 LEU N 2.038 0.039 21 22 GLN N 2.167 0.038 22 23 LYS N 2.303 0.075 23 24 THR N 2.227 0.043 24 25 LYS N 2.132 0.042 25 26 GLN N 1.941 0.069 26 27 LEU N 2.119 0.097 27 28 LEU N 2.183 0.021 28 29 GLU N 2.418 0.049 29 30 LYS N 2.013 0.055 30 31 ILE N 2.120 0.076 31 32 ILE N 2.181 0.108 32 33 GLU N 2.136 0.031 33 34 GLU N 2.289 0.043 34 35 ASN N 2.424 0.086 35 36 HIS N 2.152 0.050 36 37 THR N 2.392 0.031 37 38 LYS N 2.360 0.076 38 40 GLU N 2.337 0.040 39 41 ASP N 2.161 0.077 40 42 VAL N 2.238 0.074 41 43 VAL N 2.085 0.135 42 44 GLN N 2.293 0.084 43 45 MET N 1.962 0.070 44 46 LEU N 2.082 0.126 45 47 LEU N 2.134 0.125 46 48 SER N 2.178 0.074 47 49 ALA N 2.074 0.249 48 50 THR N 1.907 0.119 49 52 ASP N 1.892 0.052 50 53 LEU N 2.315 0.117 51 54 HIS N 2.506 0.134 52 55 ALA N 2.410 0.073 53 56 VAL N 2.291 0.055 54 57 PHE N 2.138 0.065 55 59 ALA N 1.777 0.227 56 60 LYS N 1.948 0.044 57 61 ALA N 2.148 0.069 58 62 VAL N 2.231 0.072 59 63 ARG N 1.885 0.088 60 64 GLU N 2.040 0.056 61 65 LEU N 2.074 0.051 62 66 SER N 1.722 0.190 63 68 TRP N 2.160 0.103 64 69 GLN N 2.044 0.052 65 70 TYR N 2.065 0.045 66 71 VAL N 2.284 0.054 67 73 VAL N 2.231 0.090 68 74 THR N 2.395 0.097 69 76 MET N 2.049 0.148 70 77 GLN N 1.991 0.122 71 78 GLU N 1.926 0.396 72 79 MET N 2.164 0.165 73 80 ASP N 2.223 0.099 74 81 VAL N 2.285 0.132 75 82 THR N 1.994 0.064 76 84 GLY N 2.231 0.071 77 85 LEU N 2.202 0.058 78 86 LYS N 2.045 0.058 79 87 LYS N 2.256 0.105 80 88 CYS N 2.083 0.052 81 89 ILE N 2.459 0.162 82 90 ARG N 2.094 0.084 83 91 VAL N 2.408 0.062 84 92 MET N 2.089 0.096 85 93 MET N 2.257 0.119 86 94 THR N 2.391 0.138 87 95 VAL N 2.302 0.124 88 96 GLN N 2.132 0.081 89 97 THR N 2.359 0.085 90 98 ASP N 2.066 0.135 91 99 VAL N 2.202 0.056 92 101 GLN N 2.026 0.092 93 102 ASP N 2.153 0.067 94 103 GLN N 2.191 0.050 95 104 ILE N 2.479 0.164 96 105 ARG N 2.444 0.102 97 106 HIS N 2.431 0.068 98 107 VAL N 2.015 0.077 99 108 TYR N 2.320 0.086 100 109 LEU N 2.138 0.119 101 110 GLU N 2.306 0.058 102 111 LYS N 1.973 0.198 103 112 ALA N 2.182 0.053 104 113 VAL N 2.254 0.048 105 114 VAL N 1.912 0.055 106 115 LEU N 2.207 0.085 107 116 ARG N 2.370 0.034 108 118 ASP N 1.640 0.046 109 119 LEU N 1.647 0.044 110 120 SER N 1.172 0.022 111 121 LEU N 0.813 0.020 112 122 THR N 0.643 0.039 113 123 LYS N 0.785 0.109 114 125 THR N 0.719 0.022 115 126 GLU N 0.679 0.015 116 127 LEU N 0.954 0.001 stop_ save_ save_T1_900 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $15N_BsCM_TSA stop_ _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 900 _T1_coherence_type Nz _T1_value_units s _Mol_system_component_name 'BsCM polypeptide_A' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 2 MET N 1.430 0.056 2 3 ILE N 2.800 0.124 3 4 ARG N 3.367 0.223 4 5 GLY N 3.553 0.145 5 6 ILE N 3.699 0.220 6 7 ARG N 3.820 0.509 7 8 GLY N 3.650 0.523 8 9 ALA N 3.441 0.146 9 10 THR N 3.393 0.165 10 11 THR N 3.308 0.192 11 12 VAL N 3.117 0.078 12 13 GLU N 2.686 0.101 13 14 ARG N 2.390 0.052 14 15 ASP N 2.735 0.333 15 16 THR N 3.387 0.107 16 17 GLU N 3.306 0.107 17 18 GLU N 3.269 0.176 18 19 GLU N 2.821 0.073 19 20 ILE N 3.204 0.110 20 21 LEU N 2.790 0.143 21 22 GLN N 3.088 0.097 22 23 LYS N 3.207 0.075 23 24 THR N 3.256 0.105 24 25 LYS N 3.034 0.068 25 26 GLN N 2.916 0.117 26 27 LEU N 2.929 0.124 27 28 LEU N 3.237 0.113 28 29 GLU N 3.015 0.069 29 30 LYS N 2.927 0.078 30 31 ILE N 3.323 0.089 31 32 ILE N 2.835 0.219 32 33 GLU N 3.110 0.143 33 34 GLU N 3.216 0.154 34 35 ASN N 3.591 0.147 35 36 HIS N 2.796 0.088 36 37 THR N 3.122 0.121 37 38 LYS N 3.055 0.120 38 40 GLU N 3.418 0.093 39 41 ASP N 3.006 0.126 40 42 VAL N 2.983 0.148 41 43 VAL N 2.949 0.210 42 44 GLN N 3.408 0.337 43 45 MET N 3.207 0.075 44 46 LEU N 3.121 0.202 45 47 LEU N 3.183 0.124 46 48 SER N 3.638 0.182 47 49 ALA N 3.152 0.302 48 50 THR N 2.869 0.143 49 52 ASP N 3.560 0.116 50 53 LEU N 3.445 0.080 51 54 HIS N 3.752 0.273 52 55 ALA N 3.514 0.210 53 56 VAL N 3.431 0.090 54 57 PHE N 3.335 0.261 55 59 ALA N 2.471 0.497 56 60 LYS N 2.817 0.129 57 61 ALA N 2.756 0.116 58 62 VAL N 2.820 0.117 59 63 ARG N 2.711 0.107 60 64 GLU N 3.026 0.176 61 65 LEU N 2.888 0.071 62 66 SER N 2.726 0.531 63 68 TRP N 3.597 0.162 64 69 GLN N 3.071 0.238 65 70 TYR N 2.953 0.074 66 71 VAL N 3.425 0.116 67 73 VAL N 3.034 0.175 68 74 THR N 3.211 0.224 69 76 MET N 3.620 0.283 70 77 GLN N 2.669 0.333 71 78 GLU N 4.197 1.274 72 79 MET N 3.173 0.507 73 80 ASP N 2.996 0.130 74 81 VAL N 3.604 0.137 75 82 THR N 2.711 0.218 76 84 GLY N 3.140 0.132 77 85 LEU N 3.140 0.150 78 86 LYS N 3.423 0.136 79 87 LYS N 3.467 0.248 80 88 CYS N 3.531 0.204 81 89 ILE N 3.545 0.293 82 90 ARG N 3.277 0.217 83 91 VAL N 3.271 0.242 84 92 MET N 3.276 0.492 85 93 MET N 2.997 0.390 86 94 THR N 3.321 0.109 87 95 VAL N 3.299 0.150 88 96 GLN N 3.225 0.192 89 97 THR N 3.392 0.173 90 98 ASP N 3.404 0.192 91 99 VAL N 3.458 0.219 92 101 GLN N 2.873 0.111 93 102 ASP N 3.056 0.112 94 103 GLN N 3.139 0.208 95 104 ILE N 3.334 0.107 96 105 ARG N 3.025 0.194 97 106 HIS N 3.136 0.154 98 107 VAL N 2.835 0.123 99 108 TYR N 3.724 0.209 100 109 LEU N 3.103 0.248 101 110 GLU N 3.265 0.101 102 111 LYS N 3.027 0.351 103 112 ALA N 3.391 0.131 104 113 VAL N 2.969 0.117 105 114 VAL N 2.751 0.102 106 115 LEU N 2.746 0.113 107 116 ARG N 3.185 0.067 108 118 ASP N 2.285 0.106 109 119 LEU N 2.158 0.073 110 120 SER N 1.470 0.052 111 121 LEU N 1.104 0.030 112 122 THR N 0.827 0.030 113 123 LYS N 0.737 0.035 114 125 THR N 0.939 0.054 115 126 GLU N 0.672 0.024 116 127 LEU N 0.982 0.001 stop_ save_ save_15N_T2_set_600 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $DL-BsCM stop_ _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type Ny _T2_value_units s _Mol_system_component_name 'BsCM polypeptide_A' _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 2 MET N 0.0357 0.0013 . . 2 3 ILE N 0.0188 0.0013 . . 3 4 ARG N 0.0233 0.0008 . . 4 5 GLY N 0.0199 0.0046 . . 5 6 ILE N 0.0232 0.0010 . . 6 7 ARG N 0.0170 0.0010 . . 7 8 GLY N 0.0184 0.0017 . . 8 9 ALA N 0.0227 0.0010 . . 9 10 THR N 0.0232 0.0007 . . 10 11 THR N 0.0222 0.0018 . . 11 12 VAL N 0.0236 0.0014 . . 12 13 GLU N 0.0260 0.0006 . . 13 14 ARG N 0.0251 0.0006 . . 14 15 ASP N 0.0199 0.0017 . . 15 16 THR N 0.0217 0.0005 . . 16 17 GLU N 0.0246 0.0010 . . 17 18 GLU N 0.0258 0.0007 . . 18 19 GLU N 0.0213 0.0003 . . 19 20 ILE N 0.0222 0.0007 . . 20 21 LEU N 0.0234 0.0005 . . 21 22 GLN N 0.0217 0.0010 . . 22 23 LYS N 0.0237 0.0012 . . 23 24 THR N 0.0218 0.0006 . . 24 25 LYS N 0.0232 0.0008 . . 25 26 GLN N 0.0227 0.0011 . . 26 27 LEU N 0.0216 0.0009 . . 27 28 LEU N 0.0220 0.0008 . . 28 29 GLU N 0.0238 0.0003 . . 29 30 LYS N 0.0218 0.0007 . . 30 31 ILE N 0.0216 0.0006 . . 31 32 ILE N 0.0194 0.0008 . . 32 33 GLU N 0.0209 0.0006 . . 33 34 GLU N 0.0221 0.0007 . . 34 35 ASN N 0.0209 0.0013 . . 35 36 HIS N 0.0206 0.0009 . . 36 37 THR N 0.0217 0.0005 . . 37 38 LYS N 0.0241 0.0008 . . 38 40 GLU N 0.0237 0.0004 . . 39 41 ASP N 0.0210 0.0007 . . 40 42 VAL N 0.0195 0.0008 . . 41 43 VAL N 0.0238 0.0017 . . 42 44 GLN N 0.0182 0.0006 . . 43 45 MET N 0.0259 0.0005 . . 44 46 LEU N 0.0205 0.0009 . . 45 47 LEU N 0.0270 0.0025 . . 46 48 SER N 0.0215 0.0005 . . 47 49 ALA N 0.0192 0.0028 . . 48 50 THR N 0.0209 0.0042 . . 49 52 ASP N 0.0225 0.0032 . . 50 53 LEU N 0.0246 0.0019 . . 51 54 HIS N 0.0261 0.0009 . . 52 55 ALA N 0.0240 0.0006 . . 53 56 VAL N 0.0215 0.0008 . . 54 57 PHE N 0.0207 0.0010 . . 55 59 ALA N 0.0171 0.0017 . . 56 60 LYS N 0.0202 0.0009 . . 57 61 ALA N 0.0214 0.0008 . . 58 62 VAL N 0.0193 0.0009 . . 59 63 ARG N 0.0231 0.0010 . . 60 64 GLU N 0.0192 0.0022 . . 61 65 LEU N 0.0216 0.0006 . . 62 66 SER N 0.0187 0.0009 . . 63 68 TRP N 0.0194 0.0015 . . 64 69 GLN N 0.0233 0.0004 . . 65 70 TYR N 0.0230 0.0006 . . 66 71 VAL N 0.0199 0.0005 . . 67 73 VAL N 0.0232 0.0008 . . 68 74 THR N 0.0201 0.0012 . . 69 76 MET N 0.0238 0.0036 . . 70 77 GLN N 0.0184 0.0018 . . 71 78 GLU N 0.0168 0.0054 . . 72 79 MET N 0.0183 0.0012 . . 73 80 ASP N 0.0230 0.0006 . . 74 81 VAL N 0.0225 0.0015 . . 75 82 THR N 0.0234 0.0012 . . 76 84 GLY N 0.0220 0.0005 . . 77 85 LEU N 0.0243 0.0024 . . 78 86 LYS N 0.0226 0.0009 . . 79 87 LYS N 0.0245 0.0007 . . 80 88 CYS N 0.0229 0.0006 . . 81 89 ILE N 0.0241 0.0008 . . 82 90 ARG N 0.0208 0.0010 . . 83 91 VAL N 0.0199 0.0005 . . 84 92 MET N 0.0207 0.0007 . . 85 93 MET N 0.0198 0.0012 . . 86 94 THR N 0.0242 0.0011 . . 87 95 VAL N 0.0226 0.0005 . . 88 96 GLN N 0.0223 0.0006 . . 89 97 THR N 0.0226 0.0007 . . 90 98 ASP N 0.0219 0.0014 . . 91 99 VAL N 0.0199 0.0005 . . 92 101 GLN N 0.0236 0.0007 . . 93 102 ASP N 0.0240 0.0009 . . 94 103 GLN N 0.0215 0.0010 . . 95 104 ILE N 0.0203 0.0010 . . 96 105 ARG N 0.0188 0.0011 . . 97 106 HIS N 0.0238 0.0011 . . 98 108 TYR N 0.0238 0.0013 . . 99 109 LEU N 0.0215 0.0012 . . 100 110 GLU N 0.0244 0.0004 . . 101 111 LYS N 0.0197 0.0010 . . 102 112 ALA N 0.0214 0.0004 . . 103 113 VAL N 0.0204 0.0017 . . 104 114 VAL N 0.0200 0.0008 . . 105 115 LEU N 0.0197 0.0014 . . 106 116 ARG N 0.0227 0.0004 . . 107 118 ASP N 0.0245 0.0004 . . 108 119 LEU N 0.0226 0.0005 . . 109 120 SER N 0.0314 0.0013 . . 110 121 LEU N 0.0428 0.0017 . . 111 122 THR N 0.0600 0.0028 . . 112 123 LYS N 0.0514 0.0115 . . 113 125 THR N 0.0627 0.0034 . . 114 126 GLU N 0.1380 0.0074 . . 115 127 LEU N 0.1674 0.0145 . . stop_ save_ save_15N_T2_set_900 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $DL-BsCM stop_ _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 900 _T2_coherence_type Ny _T2_value_units s _Mol_system_component_name 'BsCM polypeptide_A' _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 2 MET N 0.0340 0.0015 . . 2 3 ILE N 0.0172 0.0015 . . 3 4 ARG N 0.0231 0.0013 . . 4 5 GLY N 0.0160 0.0019 . . 5 6 ILE N 0.0202 0.0012 . . 6 7 ARG N 0.0158 0.0018 . . 7 9 ALA N 0.0220 0.0014 . . 8 10 THR N 0.0210 0.0010 . . 9 11 THR N 0.0201 0.0009 . . 10 12 VAL N 0.0190 0.0011 . . 11 13 GLU N 0.0225 0.0009 . . 12 14 ARG N 0.0210 0.0006 . . 13 15 ASP N 0.0187 0.0047 . . 14 16 THR N 0.0190 0.0010 . . 15 17 GLU N 0.0214 0.0009 . . 16 18 GLU N 0.0221 0.0008 . . 17 19 GLU N 0.0184 0.0006 . . 18 20 ILE N 0.0189 0.0006 . . 19 21 LEU N 0.0210 0.0010 . . 20 22 GLN N 0.0212 0.0009 . . 21 23 LYS N 0.0205 0.0010 . . 22 24 THR N 0.0189 0.0013 . . 23 25 LYS N 0.0208 0.0006 . . 24 26 GLN N 0.0217 0.0010 . . 25 27 LEU N 0.0159 0.0005 . . 26 28 LEU N 0.0193 0.0005 . . 27 29 GLU N 0.0208 0.0006 . . 28 30 LYS N 0.0169 0.0003 . . 29 31 ILE N 0.0198 0.0016 . . 30 32 ILE N 0.0164 0.0010 . . 31 33 GLU N 0.0178 0.0004 . . 32 34 GLU N 0.0204 0.0007 . . 33 35 ASN N 0.0189 0.0010 . . 34 36 HIS N 0.0171 0.0010 . . 35 37 THR N 0.0185 0.0004 . . 36 38 LYS N 0.0198 0.0007 . . 37 40 GLU N 0.0208 0.0008 . . 38 41 ASP N 0.0176 0.0009 . . 39 42 VAL N 0.0156 0.0008 . . 40 43 VAL N 0.0170 0.0013 . . 41 44 GLN N 0.0174 0.0016 . . 42 45 MET N 0.0226 0.0021 . . 43 46 LEU N 0.0171 0.0007 . . 44 47 LEU N 0.0200 0.0026 . . 45 48 SER N 0.0202 0.0011 . . 46 49 ALA N 0.0150 0.0019 . . 47 50 THR N 0.0233 0.0018 . . 48 52 ASP N 0.0190 0.0010 . . 49 53 LEU N 0.0182 0.0010 . . 50 54 HIS N 0.0199 0.0006 . . 51 55 ALA N 0.0189 0.0009 . . 52 56 VAL N 0.0184 0.0009 . . 53 57 PHE N 0.0159 0.0012 . . 54 59 ALA N 0.0166 0.0011 . . 55 60 LYS N 0.0160 0.0015 . . 56 61 ALA N 0.0178 0.0009 . . 57 62 VAL N 0.0185 0.0010 . . 58 63 ARG N 0.0197 0.0005 . . 59 64 GLU N 0.0169 0.0011 . . 60 65 LEU N 0.0178 0.0007 . . 61 66 SER N 0.0213 0.0011 . . 62 68 TRP N 0.0181 0.0012 . . 63 69 GLN N 0.0200 0.0016 . . 64 70 TYR N 0.0197 0.0011 . . 65 71 VAL N 0.0165 0.0014 . . 66 73 VAL N 0.0191 0.0011 . . 67 74 THR N 0.0161 0.0012 . . 68 76 MET N 0.0179 0.0008 . . 69 77 GLN N 0.0204 0.0035 . . 70 78 GLU N 0.0093 0.0029 . . 71 79 MET N 0.0126 0.0015 . . 72 80 ASP N 0.0209 0.0008 . . 73 81 VAL N 0.0178 0.0013 . . 74 82 THR N 0.0176 0.0011 . . 75 84 GLY N 0.0210 0.0019 . . 76 85 LEU N 0.0218 0.0015 . . 77 86 LYS N 0.0200 0.0019 . . 78 87 LYS N 0.0183 0.0018 . . 79 88 CYS N 0.0203 0.0013 . . 80 89 ILE N 0.0210 0.0045 . . 81 90 ARG N 0.0209 0.0014 . . 82 91 VAL N 0.0169 0.0005 . . 83 92 MET N 0.0240 0.0028 . . 84 93 MET N 0.0191 0.0056 . . 85 94 THR N 0.0192 0.0012 . . 86 95 VAL N 0.0186 0.0013 . . 87 96 GLN N 0.0198 0.0012 . . 88 97 THR N 0.0195 0.0011 . . 89 98 ASP N 0.0224 0.0021 . . 90 99 VAL N 0.0163 0.0009 . . 91 101 GLN N 0.0189 0.0005 . . 92 102 ASP N 0.0201 0.0007 . . 93 103 GLN N 0.0164 0.0013 . . 94 104 ILE N 0.0208 0.0015 . . 95 105 ARG N 0.0199 0.0015 . . 96 106 HIS N 0.0226 0.0015 . . 97 107 VAL N 0.0185 0.0010 . . 98 108 TYR N 0.0193 0.0016 . . 99 109 LEU N 0.0175 0.0007 . . 100 110 GLU N 0.0224 0.0008 . . 101 111 LYS N 0.0131 0.0007 . . 102 112 ALA N 0.0182 0.0004 . . 103 113 VAL N 0.0177 0.0010 . . 104 114 VAL N 0.0178 0.0004 . . 105 115 LEU N 0.0156 0.0006 . . 106 116 ARG N 0.0182 0.0014 . . 107 118 ASP N 0.0212 0.0003 . . 108 119 LEU N 0.0200 0.0008 . . 109 120 SER N 0.0247 0.0015 . . 110 121 LEU N 0.0391 0.0009 . . 111 122 THR N 0.0598 0.0037 . . 112 123 LYS N 0.1036 0.0087 . . 113 125 THR N 0.0515 0.0017 . . 114 126 GLU N 0.1322 0.0144 . . 115 127 LEU N 0.1292 0.0119 . . stop_ save_ save_heteronuclear_NOE_set_600 _Saveframe_category heteronuclear_NOE _Details . loop_ _Sample_label $DL-BsCM stop_ _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'BsCM polypeptide_A' _Atom_one_atom_name H _Atom_two_atom_name N _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value . _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 2 MET 0.315 0.020 3 ILE 0.723 0.050 4 ARG 0.759 0.057 5 GLY 0.842 0.081 6 ILE 0.830 0.052 7 ARG 0.842 0.081 8 GLY 0.796 0.081 9 ALA 0.806 0.040 10 THR 0.814 0.050 11 THR 0.869 0.043 12 VAL 0.803 0.043 13 GLU 0.654 0.035 14 ARG 0.604 0.030 15 ASP 0.677 0.049 16 THR 0.882 0.044 17 GLU 0.810 0.041 18 GLU 0.785 0.039 19 GLU 0.794 0.040 20 ILE 0.857 0.043 21 LEU 0.766 0.038 22 GLN 0.786 0.039 23 LYS 0.827 0.041 24 THR 0.854 0.043 25 LYS 0.833 0.042 26 GLN 0.798 0.040 27 LEU 0.861 0.043 28 LEU 0.855 0.043 29 GLU 0.800 0.040 30 LYS 0.806 0.040 31 ILE 0.876 0.058 32 ILE 0.805 0.040 33 GLU 0.808 0.040 34 GLU 0.839 0.042 35 ASN 1.000 0.052 36 HIS 0.792 0.040 37 THR 0.751 0.038 38 LYS 0.741 0.037 40 GLU 0.774 0.039 41 ASP 0.765 0.038 42 VAL 0.827 0.041 43 VAL 0.827 0.081 44 GLN 0.847 0.241 45 MET 0.820 0.041 46 LEU 0.856 0.052 47 LEU 0.959 0.078 48 SER 0.789 0.046 49 ALA 0.784 0.049 50 THR 0.716 0.040 52 ASP 0.796 0.040 53 LEU 0.772 0.092 54 HIS 0.798 0.066 55 ALA 0.824 0.041 56 VAL 0.820 0.069 57 PHE 0.774 0.048 59 ALA 1.090 0.202 60 LYS 0.813 0.093 61 ALA 0.850 0.042 62 VAL 0.720 0.095 63 ARG 0.792 0.069 64 GLU 0.965 0.052 65 LEU 0.754 0.082 66 SER 0.583 0.062 68 TRP 0.744 0.037 69 GLN 0.785 0.039 70 TYR 0.790 0.040 71 VAL 0.791 0.094 73 VAL 0.879 0.061 74 THR 0.842 0.046 76 MET 0.870 0.073 77 GLN 0.659 0.057 78 GLU 0.967 0.122 79 MET 0.857 0.070 80 ASP 0.723 0.041 81 VAL 0.710 0.143 82 THR 0.764 0.038 84 GLY 0.736 0.037 85 LEU 0.728 0.036 86 LYS 0.713 0.036 87 LYS 0.777 0.067 88 CYS 0.844 0.042 89 ILE 0.820 0.048 90 ARG 0.890 0.069 92 MET 0.848 0.064 93 MET 0.807 0.066 94 THR 0.730 0.049 95 VAL 0.816 0.044 96 GLN 0.783 0.062 97 THR 0.750 0.038 98 ASP 0.677 0.039 99 VAL 0.768 0.039 101 GLN 0.792 0.040 102 ASP 0.815 0.041 103 GLN 0.783 0.039 104 ILE 0.806 0.077 105 ARG 0.767 0.048 106 HIS 0.726 0.036 107 VAL 0.601 0.036 108 TYR 0.768 0.039 109 LEU 0.818 0.054 110 GLU 0.760 0.038 111 LYS 0.852 0.079 112 ALA 0.851 0.043 113 VAL 0.926 0.136 114 VAL 0.813 0.068 115 LEU 0.835 0.043 116 ARG 0.759 0.038 118 ASP 0.632 0.032 119 LEU 0.626 0.031 120 SER 0.291 0.015 121 LEU 0.334 0.017 122 THR 0.187 0.009 123 LYS 0.027 0.035 125 THR -0.157 0.033 126 GLU -0.428 0.021 127 LEU -1.050 0.053 stop_ save_