data_26626 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C and 15N resonance assignments for CaM-Fas-6-35 complex ; _BMRB_accession_number 26626 _BMRB_flat_file_name bmr26626.str _Entry_type original _Submission_date 2015-08-07 _Accession_date 2015-08-07 _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 Vlach Jiri . . 2 Chang Bliss . . 3 Samal Alexandra . . 4 Fernandez Timothy . . 5 Brooke Dewey . . 6 Prevelige Peter . . 7 Saad Jamil . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 148 "13C chemical shifts" 276 "15N chemical shifts" 146 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-06-21 original author 'update entry citation' 2015-09-04 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 26627 CaM+Fas47-83 stop_ _Original_release_date 2015-09-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Identification of the Calmodulin-Binding Domains of Fas Death Receptor ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26735300 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chang Bliss . . 2 Samal Alexandra . . 3 Vlach Jiri . . 4 Fernandez Timothy . . 5 Brooke Dewey . . 6 Prevelige Peter . . 7 Saad Jamil . . stop_ _Journal_abbreviation 'PLoS One' _Journal_volume 11 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e0146493 _Page_last e0146493 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CaM+Fas _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CaM $CaM Fas-6-35 $Fas-6-35 stop_ _System_molecular_weight 19939.9655 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CaM _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CaM _Molecular_mass 16683.1669 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 148 _Mol_residue_sequence ; ADQLTEEQIAEFKEAFSLFD KDGDGTITTKELGTVMRSLG QNPTEAELQDMINEVDADGN GTIDFPEFLTMMARKMKDTD SEEEIREAFRVFDKDGNGYI SAAELRHVMTNLGEKLTDEE VDEMIREADIDGDGQVNYEE FVQMMTAK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 ASP 3 3 GLN 4 4 LEU 5 5 THR 6 6 GLU 7 7 GLU 8 8 GLN 9 9 ILE 10 10 ALA 11 11 GLU 12 12 PHE 13 13 LYS 14 14 GLU 15 15 ALA 16 16 PHE 17 17 SER 18 18 LEU 19 19 PHE 20 20 ASP 21 21 LYS 22 22 ASP 23 23 GLY 24 24 ASP 25 25 GLY 26 26 THR 27 27 ILE 28 28 THR 29 29 THR 30 30 LYS 31 31 GLU 32 32 LEU 33 33 GLY 34 34 THR 35 35 VAL 36 36 MET 37 37 ARG 38 38 SER 39 39 LEU 40 40 GLY 41 41 GLN 42 42 ASN 43 43 PRO 44 44 THR 45 45 GLU 46 46 ALA 47 47 GLU 48 48 LEU 49 49 GLN 50 50 ASP 51 51 MET 52 52 ILE 53 53 ASN 54 54 GLU 55 55 VAL 56 56 ASP 57 57 ALA 58 58 ASP 59 59 GLY 60 60 ASN 61 61 GLY 62 62 THR 63 63 ILE 64 64 ASP 65 65 PHE 66 66 PRO 67 67 GLU 68 68 PHE 69 69 LEU 70 70 THR 71 71 MET 72 72 MET 73 73 ALA 74 74 ARG 75 75 LYS 76 76 MET 77 77 LYS 78 78 ASP 79 79 THR 80 80 ASP 81 81 SER 82 82 GLU 83 83 GLU 84 84 GLU 85 85 ILE 86 86 ARG 87 87 GLU 88 88 ALA 89 89 PHE 90 90 ARG 91 91 VAL 92 92 PHE 93 93 ASP 94 94 LYS 95 95 ASP 96 96 GLY 97 97 ASN 98 98 GLY 99 99 TYR 100 100 ILE 101 101 SER 102 102 ALA 103 103 ALA 104 104 GLU 105 105 LEU 106 106 ARG 107 107 HIS 108 108 VAL 109 109 MET 110 110 THR 111 111 ASN 112 112 LEU 113 113 GLY 114 114 GLU 115 115 LYS 116 116 LEU 117 117 THR 118 118 ASP 119 119 GLU 120 120 GLU 121 121 VAL 122 122 ASP 123 123 GLU 124 124 MET 125 125 ILE 126 126 ARG 127 127 GLU 128 128 ALA 129 129 ASP 130 130 ILE 131 131 ASP 132 132 GLY 133 133 ASP 134 134 GLY 135 135 GLN 136 136 VAL 137 137 ASN 138 138 TYR 139 139 GLU 140 140 GLU 141 141 PHE 142 142 VAL 143 143 GLN 144 144 MET 145 145 MET 146 146 THR 147 147 ALA 148 148 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_Fas-6-35 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Fas-6-35 _Molecular_mass 3256.7986 _Mol_thiol_state 'not present' _Details . _Residue_count 30 _Mol_residue_sequence ; DVDLSKYITTIAGVMTLSQV KGFVRKNGVN ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 VAL 3 ASP 4 LEU 5 SER 6 LYS 7 TYR 8 ILE 9 THR 10 THR 11 ILE 12 ALA 13 GLY 14 VAL 15 MET 16 THR 17 LEU 18 SER 19 GLN 20 VAL 21 LYS 22 GLY 23 PHE 24 VAL 25 ARG 26 LYS 27 ASN 28 GLY 29 VAL 30 ASN 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 NCBI NP_000034.1 FAS . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CaM 'Norway rat' 10116 Eukaryota Metazoa Rattus norvegicus $Fas-6-35 human 9606 Eukaryota Metazoa Homo sapiens 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 $CaM 'recombinant technology' 'Escherichia coli' . . BL21 pT7-7 $Fas-6-35 'chemical synthesis' 'Escherichia coli' . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CaM 0.5 mM '[[U-95% 13C; U-95% 15N]]' $Fas-6-35 0.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' Tris 50 mM 'natural abundance' NaCl 100 mM 'natural abundance' CaCl2 5 mM 'natural abundance' stop_ save_ save_13C15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CaM 0.5 mM '[[U-95% 13C; U-95% 15N]]' $Fas-6-35 0.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' Tris 50 mM 'natural abundance' NaCl 100 mM 'natural abundance' CaCl2 5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'data analysis' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_nmrDraw _Saveframe_category software _Name nmrDraw _Version any loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'Spectrum analysis' 'Spectrum display' stop_ _Details . save_ save_nmrPipe _Saveframe_category software _Name nmrPipe _Version any loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'Spectrum processing' stop_ _Details . save_ save_nmrView _Saveframe_category software _Name nmrView _Version any loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'Spectrum analysis' 'Spectrum display' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC/HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $15N save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $13C15N save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $13C15N save_ save_HNcoCA_(H[N[co[{CA|ca[C]}]]])_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'HNcoCA (H[N[co[{CA|ca[C]}]]])' _Sample_label $13C15N save_ save_HNcoCACB_(H[N[co[{CA|ca[C]}]]])_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'HNcoCACB (H[N[co[{CA|ca[C]}]]])' _Sample_label $13C15N save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N save_ ####################### # Sample conditions # ####################### save_cond _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.115 . M pH 7.000 . pH pressure 1.000 . atm temperature 308.000 . 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC/HMQC' '3D HNCA' '3D HNCACB' 'HNcoCA (H[N[co[{CA|ca[C]}]]])' 'HNcoCACB (H[N[co[{CA|ca[C]}]]])' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $15N $13C15N stop_ _Sample_conditions_label $cond _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CaM _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 CA C 54.821 0.022 1 2 2 2 ASP CB C 41.389 0.013 1 3 3 3 GLN H H 8.325 0.002 1 4 3 3 GLN CA C 55.572 0.019 1 5 3 3 GLN CB C 29.944 0.009 1 6 3 3 GLN N N 119.662 0.012 1 7 4 4 LEU H H 8.290 0.002 1 8 4 4 LEU CA C 54.455 0.013 1 9 4 4 LEU CB C 43.636 0.016 1 10 4 4 LEU N N 123.085 0.043 1 11 5 5 THR H H 8.706 0.001 1 12 5 5 THR CA C 60.512 0.042 1 13 5 5 THR CB C 71.253 0.006 1 14 5 5 THR N N 113.065 0.024 1 15 6 6 GLU H H 9.027 0.002 1 16 6 6 GLU CA C 60.194 0.03 1 17 6 6 GLU CB C 29.253 0.009 1 18 6 6 GLU N N 120.476 0.013 1 19 7 7 GLU H H 8.724 0.004 1 20 7 7 GLU CA C 60.135 0.011 1 21 7 7 GLU CB C 29.087 0.017 1 22 7 7 GLU N N 119.564 0.042 1 23 8 8 GLN H H 7.742 0.004 1 24 8 8 GLN CA C 58.726 0.045 1 25 8 8 GLN CB C 29.268 0.058 1 26 8 8 GLN N N 120.205 0.028 1 27 9 9 ILE H H 8.352 0.003 1 28 9 9 ILE CA C 66.631 0.03 1 29 9 9 ILE CB C 37.981 0.03 1 30 9 9 ILE N N 119.508 0.021 1 31 10 10 ALA H H 8.008 0.002 1 32 10 10 ALA CA C 55.449 0.017 1 33 10 10 ALA CB C 17.827 0.021 1 34 10 10 ALA N N 121.181 0.02 1 35 11 11 GLU H H 7.802 0.004 1 36 11 11 GLU CA C 59.448 0.056 1 37 11 11 GLU CB C 29.145 0.054 1 38 11 11 GLU N N 119.401 0.05 1 39 12 12 PHE H H 8.541 0.006 1 40 12 12 PHE CA C 59.676 0.006 1 41 12 12 PHE CB C 37.704 0.01 1 42 12 12 PHE N N 119.517 0.09 1 43 13 13 LYS H H 9.144 0.003 1 44 13 13 LYS CA C 60.048 0.047 1 45 13 13 LYS CB C 31.757 0.054 1 46 13 13 LYS N N 123.597 0.02 1 47 14 14 GLU H H 7.845 0.003 1 48 14 14 GLU CA C 59.412 0.044 1 49 14 14 GLU CB C 29.384 . 1 50 14 14 GLU N N 119.710 0.105 1 51 15 15 ALA H H 7.815 0.003 1 52 15 15 ALA CA C 55.136 0.018 1 53 15 15 ALA CB C 18.614 0.029 1 54 15 15 ALA N N 121.679 0.064 1 55 16 16 PHE H H 8.797 0.005 1 56 16 16 PHE CA C 62.220 0.039 1 57 16 16 PHE CB C 39.758 0.014 1 58 16 16 PHE N N 118.960 0.074 1 59 17 17 SER H H 8.099 0.002 1 60 17 17 SER CA C 61.665 0.039 1 61 17 17 SER CB C 63.513 0.035 1 62 17 17 SER N N 113.284 0.029 1 63 18 18 LEU H H 7.457 0.004 1 64 18 18 LEU CA C 57.347 0.054 1 65 18 18 LEU CB C 41.184 0.033 1 66 18 18 LEU N N 120.699 0.041 1 67 19 19 PHE H H 7.199 0.004 1 68 19 19 PHE CA C 59.408 0.037 1 69 19 19 PHE CB C 41.470 0.061 1 70 19 19 PHE N N 114.021 0.07 1 71 20 20 ASP H H 7.797 0.003 1 72 20 20 ASP CA C 52.447 0.005 1 73 20 20 ASP CB C 39.422 0.021 1 74 20 20 ASP N N 116.917 0.045 1 75 21 21 LYS H H 7.674 0.002 1 76 21 21 LYS CA C 58.382 0.061 1 77 21 21 LYS CB C 32.695 0.053 1 78 21 21 LYS N N 124.001 0.049 1 79 22 22 ASP H H 8.060 0.002 1 80 22 22 ASP CA C 52.889 0.024 1 81 22 22 ASP CB C 39.595 0.024 1 82 22 22 ASP N N 114.112 0.015 1 83 23 23 GLY H H 7.712 0.003 1 84 23 23 GLY CA C 47.293 0.041 1 85 23 23 GLY N N 109.372 0.031 1 86 24 24 ASP H H 8.470 0.002 1 87 24 24 ASP CA C 53.749 0.024 1 88 24 24 ASP CB C 40.503 . 1 89 24 24 ASP N N 120.976 0.021 1 90 25 25 GLY H H 10.608 0.002 1 91 25 25 GLY CA C 45.449 0.017 1 92 25 25 GLY N N 112.991 0.026 1 93 26 26 THR H H 8.193 0.003 1 94 26 26 THR CA C 59.891 0.056 1 95 26 26 THR CB C 72.745 0.012 1 96 26 26 THR N N 112.646 0.024 1 97 27 27 ILE H H 9.802 0.002 1 98 27 27 ILE CA C 61.019 0.047 1 99 27 27 ILE CB C 39.788 0.027 1 100 27 27 ILE N N 127.022 0.041 1 101 28 28 THR H H 8.470 0.005 1 102 28 28 THR CA C 59.623 0.049 1 103 28 28 THR CB C 72.564 0.029 1 104 28 28 THR N N 116.472 0.045 1 105 29 29 THR H H 9.217 0.002 1 106 29 29 THR CA C 66.403 0.05 1 107 29 29 THR CB C 67.824 0.055 1 108 29 29 THR N N 112.473 0.048 1 109 30 30 LYS H H 7.613 0.002 1 110 30 30 LYS CA C 59.294 0.039 1 111 30 30 LYS CB C 32.564 0.015 1 112 30 30 LYS N N 121.274 0.034 1 113 31 31 GLU H H 7.749 0.002 1 114 31 31 GLU CA C 59.487 0.016 1 115 31 31 GLU CB C 29.766 0.008 1 116 31 31 GLU N N 121.887 0.05 1 117 32 32 LEU H H 8.790 0.004 1 118 32 32 LEU CA C 58.193 0.01 1 119 32 32 LEU CB C 42.424 0.02 1 120 32 32 LEU N N 120.679 0.012 1 121 33 33 GLY H H 8.835 0.002 1 122 33 33 GLY CA C 48.445 0.029 1 123 33 33 GLY N N 106.083 0.008 1 124 34 34 THR H H 8.023 0.002 1 125 34 34 THR CA C 67.178 0.054 1 126 34 34 THR CB C 68.901 0.012 1 127 34 34 THR N N 118.272 0.018 1 128 35 35 VAL H H 7.626 0.002 1 129 35 35 VAL CA C 66.681 0.018 1 130 35 35 VAL CB C 31.594 0.046 1 131 35 35 VAL N N 122.103 0.039 1 132 36 36 MET H H 8.474 0.003 1 133 36 36 MET CA C 60.349 0.061 1 134 36 36 MET CB C 31.653 0.026 1 135 36 36 MET N N 117.796 0.059 1 136 37 37 ARG H H 8.674 0.005 1 137 37 37 ARG CA C 59.237 0.034 1 138 37 37 ARG CB C 30.067 0.056 1 139 37 37 ARG N N 119.164 0.081 1 140 38 38 SER H H 8.015 0.007 1 141 38 38 SER CA C 61.999 0.041 1 142 38 38 SER CB C 62.917 0.009 1 143 38 38 SER N N 119.043 0.045 1 144 39 39 LEU H H 7.290 0.005 1 145 39 39 LEU CA C 54.132 0.007 1 146 39 39 LEU CB C 41.587 0.009 1 147 39 39 LEU N N 118.986 0.048 1 148 40 40 GLY H H 7.807 0.006 1 149 40 40 GLY CA C 45.723 0.028 1 150 40 40 GLY N N 106.618 0.04 1 151 41 41 GLN H H 7.915 0.007 1 152 41 41 GLN CA C 54.307 0.025 1 153 41 41 GLN CB C 30.479 0.07 1 154 41 41 GLN N N 118.517 0.03 1 155 42 42 ASN H H 8.713 0.002 1 156 42 42 ASN CA C 51.437 0.005 1 157 42 42 ASN CB C 39.333 . 1 158 42 42 ASN N N 116.278 0.055 1 159 43 43 PRO CA C 62.466 0.033 1 160 43 43 PRO CB C 32.104 0.027 1 161 44 44 THR H H 8.902 0.003 1 162 44 44 THR CA C 60.597 0.043 1 163 44 44 THR CB C 71.209 0.01 1 164 44 44 THR N N 113.015 0.026 1 165 45 45 GLU H H 8.799 0.001 1 166 45 45 GLU CA C 60.070 0.054 1 167 45 45 GLU CB C 29.047 0.026 1 168 45 45 GLU N N 120.694 0.05 1 169 46 46 ALA H H 8.256 0.002 1 170 46 46 ALA CA C 55.121 0.01 1 171 46 46 ALA CB C 18.203 0.023 1 172 46 46 ALA N N 120.714 0.014 1 173 47 47 GLU H H 7.678 0.006 1 174 47 47 GLU CA C 59.167 0.037 1 175 47 47 GLU CB C 29.743 0.016 1 176 47 47 GLU N N 118.593 0.017 1 177 48 48 LEU H H 8.244 0.005 1 178 48 48 LEU CA C 58.067 0.054 1 179 48 48 LEU CB C 42.767 0.035 1 180 48 48 LEU N N 119.901 0.114 1 181 49 49 GLN H H 8.206 0.003 1 182 49 49 GLN CA C 58.694 0.013 1 183 49 49 GLN CB C 28.347 0.008 1 184 49 49 GLN N N 118.296 0.047 1 185 50 50 ASP H H 8.031 0.003 1 186 50 50 ASP CA C 57.686 0.008 1 187 50 50 ASP CB C 40.367 . 1 188 50 50 ASP N N 120.211 0.055 1 189 51 51 MET H H 8.003 0.005 1 190 51 51 MET CA C 59.663 0.012 1 191 51 51 MET CB C 33.631 0.043 1 192 51 51 MET N N 119.310 0.109 1 193 52 52 ILE H H 7.747 0.005 1 194 52 52 ILE CA C 64.931 0.039 1 195 52 52 ILE CB C 37.131 0.064 1 196 52 52 ILE N N 117.374 0.049 1 197 53 53 ASN H H 8.597 0.003 1 198 53 53 ASN CA C 55.979 0.02 1 199 53 53 ASN CB C 38.214 0.019 1 200 53 53 ASN N N 117.328 0.047 1 201 54 54 GLU H H 7.382 0.007 1 202 54 54 GLU CA C 58.503 0.031 1 203 54 54 GLU CB C 30.200 0.036 1 204 54 54 GLU N N 116.263 0.04 1 205 55 55 VAL H H 7.155 0.007 1 206 55 55 VAL CA C 60.799 0.058 1 207 55 55 VAL CB C 32.896 0.05 1 208 55 55 VAL N N 109.920 0.053 1 209 56 56 ASP H H 7.676 0.01 1 210 56 56 ASP CA C 53.672 0.026 1 211 56 56 ASP CB C 40.805 0.002 1 212 56 56 ASP N N 121.615 0.049 1 213 57 57 ALA H H 8.160 0.005 1 214 57 57 ALA CA C 54.361 0.014 1 215 57 57 ALA N N 131.378 0.026 1 216 58 58 ASP H H 8.268 0.008 1 217 58 58 ASP CA C 52.839 0.022 1 218 58 58 ASP CB C 39.936 0.016 1 219 58 58 ASP N N 114.103 0.015 1 220 59 59 GLY H H 7.598 0.009 1 221 59 59 GLY CA C 47.277 0.028 1 222 59 59 GLY N N 108.738 0.062 1 223 60 60 ASN H H 8.197 0.006 1 224 60 60 ASN HD21 H 7.155 . 1 225 60 60 ASN HD22 H 7.722 . 1 226 60 60 ASN CA C 52.717 0.009 1 227 60 60 ASN CB C 37.584 0.017 1 228 60 60 ASN N N 118.896 0.021 1 229 60 60 ASN ND2 N 115.575 0.003 1 230 61 61 GLY H H 10.566 0.006 1 231 61 61 GLY CA C 45.688 0.013 1 232 61 61 GLY N N 113.302 0.043 1 233 62 62 THR H H 7.684 0.005 1 234 62 62 THR CA C 59.558 0.05 1 235 62 62 THR CB C 72.229 0.051 1 236 62 62 THR N N 108.666 0.032 1 237 63 63 ILE H H 8.717 0.004 1 238 63 63 ILE CA C 60.396 0.025 1 239 63 63 ILE CB C 39.770 0.003 1 240 63 63 ILE N N 122.940 0.053 1 241 64 64 ASP H H 9.104 0.004 1 242 64 64 ASP CA C 52.376 0.014 1 243 64 64 ASP CB C 42.603 0.023 1 244 64 64 ASP N N 128.807 0.026 1 245 65 65 PHE H H 9.065 0.004 1 246 65 65 PHE CA C 63.175 0.013 1 247 65 65 PHE CB C 35.916 . 1 248 65 65 PHE N N 119.439 0.091 1 249 66 66 PRO CA C 66.838 0.012 1 250 66 66 PRO CB C 30.692 . 1 251 67 67 GLU H H 8.071 0.006 1 252 67 67 GLU CA C 58.898 0.038 1 253 67 67 GLU CB C 29.455 0.041 1 254 67 67 GLU N N 117.667 0.083 1 255 68 68 PHE H H 8.614 0.008 1 256 68 68 PHE CA C 61.505 0.047 1 257 68 68 PHE CB C 40.599 0.014 1 258 68 68 PHE N N 123.794 0.053 1 259 69 69 LEU H H 8.803 0.007 1 260 69 69 LEU CA C 57.973 0.043 1 261 69 69 LEU CB C 41.219 0.042 1 262 69 69 LEU N N 119.542 0.046 1 263 70 70 THR H H 7.839 0.008 1 264 70 70 THR CA C 66.732 0.017 1 265 70 70 THR CB C 68.649 0.051 1 266 70 70 THR N N 115.506 0.026 1 267 71 71 MET H H 7.438 0.004 1 268 71 71 MET CA C 58.905 0.054 1 269 71 71 MET CB C 32.402 0.025 1 270 71 71 MET N N 120.894 0.04 1 271 72 72 MET H H 7.858 0.009 1 272 72 72 MET CA C 55.655 0.038 1 273 72 72 MET CB C 30.124 0.01 1 274 72 72 MET N N 117.034 0.058 1 275 73 73 ALA H H 8.461 0.005 1 276 73 73 ALA CA C 54.616 0.032 1 277 73 73 ALA N N 121.966 0.029 1 278 74 74 ARG H H 7.570 0.002 1 279 74 74 ARG CA C 58.540 0.054 1 280 74 74 ARG CB C 30.151 . 1 281 74 74 ARG N N 117.146 0.018 1 282 75 75 LYS H H 7.683 0.007 1 283 75 75 LYS CA C 57.007 0.028 1 284 75 75 LYS CB C 31.920 0.019 1 285 75 75 LYS N N 119.196 0.025 1 286 76 76 MET H H 8.035 0.007 1 287 76 76 MET CA C 57.092 0.003 1 288 76 76 MET CB C 32.812 . 1 289 76 76 MET N N 118.209 0.06 1 290 77 77 LYS H H 7.729 0.009 1 291 77 77 LYS CA C 56.978 0.005 1 292 77 77 LYS CB C 32.881 0.022 1 293 77 77 LYS N N 118.917 0.032 1 294 78 78 ASP H H 7.972 0.005 1 295 78 78 ASP CA C 54.625 0.04 1 296 78 78 ASP CB C 41.480 0.005 1 297 78 78 ASP N N 119.480 0.049 1 298 79 79 THR H H 7.914 0.005 1 299 79 79 THR CA C 62.202 0.022 1 300 79 79 THR CB C 70.074 0.018 1 301 79 79 THR N N 114.143 0.051 1 302 80 80 ASP H H 8.471 0.007 1 303 80 80 ASP CA C 54.069 0.02 1 304 80 80 ASP CB C 41.625 0.023 1 305 80 80 ASP N N 123.486 0.026 1 306 81 81 SER H H 8.468 0.003 1 307 81 81 SER CA C 59.726 0.035 1 308 81 81 SER CB C 63.667 0.027 1 309 81 81 SER N N 117.639 0.023 1 310 82 82 GLU H H 8.531 0.003 1 311 82 82 GLU CA C 58.992 0.048 1 312 82 82 GLU CB C 29.616 0.015 1 313 82 82 GLU N N 122.271 0.032 1 314 83 83 GLU H H 8.267 0.004 1 315 83 83 GLU CA C 59.725 0.031 1 316 83 83 GLU CB C 29.398 0.043 1 317 83 83 GLU N N 119.437 0.031 1 318 84 84 GLU H H 8.392 0.003 1 319 84 84 GLU CA C 59.691 0.022 1 320 84 84 GLU CB C 29.206 0.037 1 321 84 84 GLU N N 118.481 0.054 1 322 85 85 ILE H H 7.910 0.003 1 323 85 85 ILE CA C 65.097 0.041 1 324 85 85 ILE CB C 37.221 0.035 1 325 85 85 ILE N N 120.798 0.047 1 326 86 86 ARG H H 8.430 0.009 1 327 86 86 ARG CA C 60.204 0.059 1 328 86 86 ARG CB C 29.880 0.034 1 329 86 86 ARG N N 121.438 0.051 1 330 87 87 GLU H H 8.190 0.002 1 331 87 87 GLU CA C 58.955 0.059 1 332 87 87 GLU CB C 29.140 0.013 1 333 87 87 GLU N N 118.788 0.037 1 334 88 88 ALA H H 8.151 0.004 1 335 88 88 ALA CA C 55.435 0.026 1 336 88 88 ALA CB C 18.173 0.043 1 337 88 88 ALA N N 120.976 0.075 1 338 89 89 PHE H H 8.686 0.011 1 339 89 89 PHE CA C 62.377 0.082 1 340 89 89 PHE CB C 39.070 0.052 1 341 89 89 PHE N N 119.101 0.048 1 342 90 90 ARG H H 7.792 0.005 1 343 90 90 ARG CA C 58.991 0.056 1 344 90 90 ARG CB C 30.345 0.026 1 345 90 90 ARG N N 116.174 0.031 1 346 91 91 VAL H H 7.544 0.006 1 347 91 91 VAL CA C 65.736 0.031 1 348 91 91 VAL CB C 31.524 0.003 1 349 91 91 VAL N N 118.210 0.032 1 350 92 92 PHE H H 7.391 0.008 1 351 92 92 PHE CA C 60.466 0.049 1 352 92 92 PHE CB C 40.852 0.046 1 353 92 92 PHE N N 115.476 0.018 1 354 93 93 ASP H H 7.914 0.007 1 355 93 93 ASP CA C 52.287 0.038 1 356 93 93 ASP CB C 38.522 0.012 1 357 93 93 ASP N N 116.620 0.023 1 358 94 94 LYS H H 7.733 0.006 1 359 94 94 LYS CA C 58.997 0.038 1 360 94 94 LYS CB C 32.697 0.018 1 361 94 94 LYS N N 125.913 0.028 1 362 95 95 ASP H H 8.228 0.004 1 363 95 95 ASP CA C 53.100 0.018 1 364 95 95 ASP CB C 39.644 0.017 1 365 95 95 ASP N N 114.119 0.016 1 366 96 96 GLY H H 7.812 0.006 1 367 96 96 GLY CA C 47.199 0.019 1 368 96 96 GLY N N 109.403 0.026 1 369 97 97 ASN H H 8.370 0.006 1 370 97 97 ASN HD21 H 8.053 . 1 371 97 97 ASN HD22 H 7.344 . 1 372 97 97 ASN CA C 52.727 0.007 1 373 97 97 ASN CB C 38.197 0.024 1 374 97 97 ASN N N 119.641 0.015 1 375 97 97 ASN ND2 N 116.364 0.016 1 376 98 98 GLY H H 10.652 0.003 1 377 98 98 GLY CA C 45.126 0.008 1 378 98 98 GLY N N 112.916 0.026 1 379 99 99 TYR H H 7.649 0.005 1 380 99 99 TYR CA C 56.164 0.014 1 381 99 99 TYR CB C 43.114 0.03 1 382 99 99 TYR N N 116.132 0.044 1 383 100 100 ILE H H 10.155 0.01 1 384 100 100 ILE CA C 60.807 0.046 1 385 100 100 ILE CB C 39.062 0.03 1 386 100 100 ILE N N 127.258 0.124 1 387 101 101 SER H H 8.971 0.003 1 388 101 101 SER CA C 55.773 0.011 1 389 101 101 SER CB C 66.822 0.01 1 390 101 101 SER N N 123.777 0.043 1 391 102 102 ALA H H 9.252 0.003 1 392 102 102 ALA CA C 55.968 0.04 1 393 102 102 ALA CB C 18.018 0.0 1 394 102 102 ALA N N 123.093 0.057 1 395 103 103 ALA H H 8.262 0.004 1 396 103 103 ALA CA C 55.240 0.016 1 397 103 103 ALA CB C 18.321 0.021 1 398 103 103 ALA N N 118.434 0.023 1 399 104 104 GLU H H 7.914 0.005 1 400 104 104 GLU CA C 59.565 0.04 1 401 104 104 GLU CB C 29.119 . 1 402 104 104 GLU N N 120.371 0.053 1 403 105 105 LEU H H 8.440 0.006 1 404 105 105 LEU CA C 58.699 0.042 1 405 105 105 LEU CB C 42.100 0.026 1 406 105 105 LEU N N 120.773 0.028 1 407 106 106 ARG H H 8.719 0.006 1 408 106 106 ARG CA C 60.058 0.056 1 409 106 106 ARG CB C 30.599 0.037 1 410 106 106 ARG N N 117.382 0.028 1 411 107 107 HIS H H 8.167 0.007 1 412 107 107 HIS CA C 60.164 0.021 1 413 107 107 HIS N N 120.070 0.031 1 414 108 108 VAL H H 7.849 0.008 1 415 108 108 VAL CA C 66.747 0.026 1 416 108 108 VAL N N 118.354 0.019 1 417 109 109 MET H H 8.058 0.006 1 418 109 109 MET CA C 58.434 0.074 1 419 109 109 MET N N 115.754 0.027 1 420 110 110 THR H H 8.383 0.009 1 421 110 110 THR CA C 66.358 0.043 1 422 110 110 THR CB C 68.843 0.001 1 423 110 110 THR N N 114.954 0.067 1 424 111 111 ASN H H 7.907 0.007 1 425 111 111 ASN CA C 55.986 0.024 1 426 111 111 ASN CB C 37.735 0.033 1 427 111 111 ASN N N 123.125 0.064 1 428 112 112 LEU H H 7.791 0.007 1 429 112 112 LEU CA C 55.561 0.01 1 430 112 112 LEU CB C 42.519 0.05 1 431 112 112 LEU N N 118.227 0.063 1 432 113 113 GLY H H 7.689 0.006 1 433 113 113 GLY CA C 45.400 0.032 1 434 113 113 GLY N N 106.031 0.033 1 435 114 114 GLU H H 8.013 0.005 1 436 114 114 GLU CA C 55.222 0.01 1 437 114 114 GLU CB C 30.556 0.02 1 438 114 114 GLU N N 121.262 0.031 1 439 115 115 LYS H H 8.646 0.015 1 440 115 115 LYS CA C 55.596 0.012 1 441 115 115 LYS CB C 31.861 0.021 1 442 115 115 LYS N N 125.407 0.032 1 443 116 116 LEU H H 7.993 0.003 1 444 116 116 LEU CA C 53.910 0.004 1 445 116 116 LEU CB C 45.064 0.02 1 446 116 116 LEU N N 124.788 0.022 1 447 117 117 THR H H 9.200 0.002 1 448 117 117 THR CA C 60.680 0.02 1 449 117 117 THR CB C 71.326 0.007 1 450 117 117 THR N N 114.637 0.019 1 451 118 118 ASP H H 8.885 0.003 1 452 118 118 ASP CA C 58.016 0.048 1 453 118 118 ASP CB C 39.740 0.032 1 454 118 118 ASP N N 121.103 0.021 1 455 119 119 GLU H H 8.704 0.002 1 456 119 119 GLU CA C 60.114 0.018 1 457 119 119 GLU N N 119.109 0.02 1 458 120 120 GLU H H 7.774 0.004 1 459 120 120 GLU CA C 59.414 0.013 1 460 120 120 GLU CB C 30.503 0.038 1 461 120 120 GLU N N 120.512 0.033 1 462 121 121 VAL H H 7.910 0.009 1 463 121 121 VAL CA C 66.994 0.033 1 464 121 121 VAL CB C 31.377 0.027 1 465 121 121 VAL N N 120.181 0.024 1 466 122 122 ASP H H 8.110 0.007 1 467 122 122 ASP CA C 57.703 0.013 1 468 122 122 ASP CB C 40.559 0.013 1 469 122 122 ASP N N 119.759 0.042 1 470 123 123 GLU H H 8.022 0.005 1 471 123 123 GLU CA C 59.384 0.034 1 472 123 123 GLU CB C 29.439 0.003 1 473 123 123 GLU N N 119.597 0.045 1 474 124 124 MET H H 7.769 0.004 1 475 124 124 MET CA C 59.635 0.034 1 476 124 124 MET CB C 33.789 0.016 1 477 124 124 MET N N 119.166 0.016 1 478 125 125 ILE H H 7.863 0.003 1 479 125 125 ILE CA C 63.549 0.039 1 480 125 125 ILE CB C 36.232 0.02 1 481 125 125 ILE N N 117.843 0.045 1 482 126 126 ARG H H 8.273 0.003 1 483 126 126 ARG CA C 59.844 0.04 1 484 126 126 ARG CB C 30.227 0.024 1 485 126 126 ARG N N 118.332 0.024 1 486 127 127 GLU H H 7.890 0.012 1 487 127 127 GLU CA C 58.661 0.023 1 488 127 127 GLU CB C 29.684 0.035 1 489 127 127 GLU N N 116.175 0.046 1 490 128 128 ALA H H 7.305 0.007 1 491 128 128 ALA CA C 52.063 0.031 1 492 128 128 ALA CB C 21.338 0.041 1 493 128 128 ALA N N 118.979 0.016 1 494 129 129 ASP H H 7.862 0.003 1 495 129 129 ASP CA C 54.142 0.019 1 496 129 129 ASP CB C 40.511 0.018 1 497 129 129 ASP N N 117.713 0.023 1 498 130 130 ILE H H 8.363 0.003 1 499 130 130 ILE CA C 63.511 0.036 1 500 130 130 ILE CB C 38.628 0.035 1 501 130 130 ILE N N 127.896 0.037 1 502 131 131 ASP H H 8.347 0.006 1 503 131 131 ASP CA C 53.914 0.028 1 504 131 131 ASP CB C 40.006 0.001 1 505 131 131 ASP N N 116.727 0.017 1 506 132 132 GLY H H 7.604 0.007 1 507 132 132 GLY CA C 47.560 0.036 1 508 132 132 GLY N N 108.671 0.046 1 509 133 133 ASP H H 8.358 0.007 1 510 133 133 ASP CA C 53.709 0.012 1 511 133 133 ASP CB C 40.241 0.022 1 512 133 133 ASP N N 120.944 0.015 1 513 134 134 GLY H H 10.371 0.008 1 514 134 134 GLY CA C 45.831 0.021 1 515 134 134 GLY N N 112.978 0.013 1 516 135 135 GLN H H 7.974 0.003 1 517 135 135 GLN CA C 53.296 0.034 1 518 135 135 GLN CB C 32.452 0.017 1 519 135 135 GLN N N 115.412 0.048 1 520 136 136 VAL H H 9.135 0.005 1 521 136 136 VAL CA C 61.779 0.043 1 522 136 136 VAL CB C 33.824 0.019 1 523 136 136 VAL N N 125.372 0.046 1 524 137 137 ASN H H 9.574 0.014 1 525 137 137 ASN CA C 51.114 0.014 1 526 137 137 ASN CB C 38.388 0.008 1 527 137 137 ASN N N 129.162 0.026 1 528 138 138 TYR H H 8.424 0.003 1 529 138 138 TYR CA C 62.859 0.036 1 530 138 138 TYR CB C 37.745 0.009 1 531 138 138 TYR N N 118.738 0.04 1 532 139 139 GLU H H 8.096 0.005 1 533 139 139 GLU CA C 60.443 0.031 1 534 139 139 GLU CB C 29.069 0.029 1 535 139 139 GLU N N 118.412 0.051 1 536 140 140 GLU H H 8.748 0.004 1 537 140 140 GLU CA C 58.667 0.032 1 538 140 140 GLU CB C 29.799 0.023 1 539 140 140 GLU N N 119.870 0.039 1 540 141 141 PHE H H 8.779 0.003 1 541 141 141 PHE CA C 61.658 0.036 1 542 141 141 PHE CB C 40.209 0.024 1 543 141 141 PHE N N 124.569 0.048 1 544 142 142 VAL H H 8.492 0.009 1 545 142 142 VAL CA C 66.956 0.034 1 546 142 142 VAL CB C 31.617 0.019 1 547 142 142 VAL N N 118.474 0.077 1 548 143 143 GLN H H 7.584 0.01 1 549 143 143 GLN CA C 58.756 0.024 1 550 143 143 GLN CB C 28.237 0.043 1 551 143 143 GLN N N 118.378 0.086 1 552 144 144 MET H H 7.794 0.012 1 553 144 144 MET CA C 57.762 0.037 1 554 144 144 MET CB C 32.888 0.054 1 555 144 144 MET N N 118.322 0.058 1 556 145 145 MET H H 7.590 0.005 1 557 145 145 MET CA C 55.498 0.025 1 558 145 145 MET N N 114.985 0.046 1 559 146 146 THR H H 7.570 0.004 1 560 146 146 THR CA C 62.302 0.038 1 561 146 146 THR CB C 70.341 0.021 1 562 146 146 THR N N 111.444 0.036 1 563 147 147 ALA H H 7.927 0.004 1 564 147 147 ALA CA C 52.965 0.015 1 565 147 147 ALA CB C 19.027 0.017 1 566 147 147 ALA N N 127.223 0.136 1 567 148 148 LYS H H 7.854 0.002 1 568 148 148 LYS CA C 57.465 0.004 1 569 148 148 LYS CB C 33.731 . 1 570 148 148 LYS N N 125.918 0.033 1 stop_ save_