data_27983 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N chemical shift assignments for C. elegans STIM EF-SAM (form 2) in the absence of calcium. ; _BMRB_accession_number 27983 _BMRB_flat_file_name bmr27983.str _Entry_type original _Submission_date 2019-07-22 _Accession_date 2019-07-22 _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 Enomoto Masahiro . . 2 Nishikawa Tadateru . . 3 Back Sung-In . . 4 Ishiyama Noboru . . 5 Zheng Le . . 6 Stathopulos Peter B. . 7 Ikura Mitsuhiko . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 107 "13C chemical shifts" 334 "15N chemical shifts" 107 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-02-05 update BMRB 'update entry citation' 2019-11-07 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27981 'Ca2+ loaded monomer' 27982 'Ca2+ depleted form 1' stop_ _Original_release_date 2019-07-22 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Coordination of a single calcium ion in the EF-hand maintains the off state of the stromal interaction molecule luminal domain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31626806 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Enomoto Masahiro . . 2 Nishikawa Tadateru . . 3 Back Sung-In . . 4 Ishiyama Noboru . . 5 Zheng Le . . 6 Stathopulos Peter B. . 7 Ikura Mitsuhiko . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 432 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 367 _Page_last 383 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Ca2+ depleted form 2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Ca2+ depleted form 2' $stromal_interaction_molecule stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_stromal_interaction_molecule _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common stromal_interaction_molecule _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'calcium sensing' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 176 _Mol_residue_sequence ; GSHMASDRVTRNVEVTAEEE KIRDKLGYEAIRDIHRDMDD DHSGSIDRNESTGFMKEDMQ MRGSERTRRENKFHGDDDAI TVDDLWEAWFESIERTWTNE RLVEWLINDVNLPSIVEAVK AKKIDGKILPRFASPNSDFL NKELGIKSSVYRQKLRLNSL DVVLFGYKDNNNRTKD ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 ALA 6 SER 7 ASP 8 ARG 9 VAL 10 THR 11 ARG 12 ASN 13 VAL 14 GLU 15 VAL 16 THR 17 ALA 18 GLU 19 GLU 20 GLU 21 LYS 22 ILE 23 ARG 24 ASP 25 LYS 26 LEU 27 GLY 28 TYR 29 GLU 30 ALA 31 ILE 32 ARG 33 ASP 34 ILE 35 HIS 36 ARG 37 ASP 38 MET 39 ASP 40 ASP 41 ASP 42 HIS 43 SER 44 GLY 45 SER 46 ILE 47 ASP 48 ARG 49 ASN 50 GLU 51 SER 52 THR 53 GLY 54 PHE 55 MET 56 LYS 57 GLU 58 ASP 59 MET 60 GLN 61 MET 62 ARG 63 GLY 64 SER 65 GLU 66 ARG 67 THR 68 ARG 69 ARG 70 GLU 71 ASN 72 LYS 73 PHE 74 HIS 75 GLY 76 ASP 77 ASP 78 ASP 79 ALA 80 ILE 81 THR 82 VAL 83 ASP 84 ASP 85 LEU 86 TRP 87 GLU 88 ALA 89 TRP 90 PHE 91 GLU 92 SER 93 ILE 94 GLU 95 ARG 96 THR 97 TRP 98 THR 99 ASN 100 GLU 101 ARG 102 LEU 103 VAL 104 GLU 105 TRP 106 LEU 107 ILE 108 ASN 109 ASP 110 VAL 111 ASN 112 LEU 113 PRO 114 SER 115 ILE 116 VAL 117 GLU 118 ALA 119 VAL 120 LYS 121 ALA 122 LYS 123 LYS 124 ILE 125 ASP 126 GLY 127 LYS 128 ILE 129 LEU 130 PRO 131 ARG 132 PHE 133 ALA 134 SER 135 PRO 136 ASN 137 SER 138 ASP 139 PHE 140 LEU 141 ASN 142 LYS 143 GLU 144 LEU 145 GLY 146 ILE 147 LYS 148 SER 149 SER 150 VAL 151 TYR 152 ARG 153 GLN 154 LYS 155 LEU 156 ARG 157 LEU 158 ASN 159 SER 160 LEU 161 ASP 162 VAL 163 VAL 164 LEU 165 PHE 166 GLY 167 TYR 168 LYS 169 ASP 170 ASN 171 ASN 172 ASN 173 ARG 174 THR 175 LYS 176 ASP 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 ABG89384.1 'stromal interaction molecule-1 [Caenorhabditis elegans]' . . . . . UNP G5EF60 STIM1_CAEEL . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $stromal_interaction_molecule roundworm 6293 Eukaryota Metazoa Caenorhabditis elegans 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 $stromal_interaction_molecule 'recombinant technology' . Escherichia coli . pET28a 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 $stromal_interaction_molecule 0.2 mM 0.1 0.3 '[U-99% 15N]' TRIS 20 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 $stromal_interaction_molecule 0.2 mM 0.1 0.3 '[U-99% 13C; U-99% 15N]' TRIS 20 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 $stromal_interaction_molecule 0.2 mM 0.1 0.3 '[U-99% 13C; U-99% 15N]' TRIS 20 mM . . 'natural abundance' 'potassium chloride' 100 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Zhengrong and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Zhengrong and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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' 100 . mM pH 7.5 . pH pressure 1 . atm temperature 288 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pD 7.5 . pD pressure 1 . atm temperature 288 . 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_apo_form_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Ca2+ depleted form 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 7 7 ASP C C 176.3243 0.0000 1 2 7 7 ASP CA C 53.9470 0.0000 1 3 8 8 ARG H H 8.3029 0.0000 1 4 8 8 ARG C C 176.3994 0.0000 1 5 8 8 ARG CA C 55.8514 0.0000 1 6 8 8 ARG CB C 29.8282 0.0000 1 7 8 8 ARG N N 122.7355 0.0000 1 8 9 9 VAL H H 8.1321 0.0000 1 9 9 9 VAL C C 176.5882 0.0000 1 10 9 9 VAL CA C 62.0223 0.0000 1 11 9 9 VAL CB C 32.1134 0.0000 1 12 9 9 VAL N N 121.8400 0.0000 1 13 10 10 THR H H 8.2658 0.0000 1 14 10 10 THR C C 174.2631 0.0000 1 15 10 10 THR CA C 61.6082 0.0000 1 16 10 10 THR CB C 69.1474 0.0000 1 17 10 10 THR N N 119.3242 0.0000 1 18 12 12 ASN C C 175.1343 0.0000 1 19 12 12 ASN CA C 52.9719 0.0000 1 20 12 12 ASN CB C 38.2767 0.0000 1 21 13 13 VAL H H 8.1327 0.0000 1 22 13 13 VAL C C 176.1370 0.0000 1 23 13 13 VAL CA C 61.9138 0.0000 1 24 13 13 VAL CB C 31.8468 0.0000 1 25 13 13 VAL N N 120.7776 0.0000 1 26 14 14 GLU H H 8.4509 0.0000 1 27 14 14 GLU C C 176.5667 0.0000 1 28 14 14 GLU CA C 56.1723 0.0000 1 29 14 14 GLU CB C 29.4148 0.0000 1 30 14 14 GLU N N 125.0136 0.0000 1 31 15 15 VAL H H 8.2441 0.0000 1 32 15 15 VAL CA C 61.8314 0.0000 1 33 15 15 VAL CB C 31.9710 0.0000 1 34 15 15 VAL N N 122.4383 0.0000 1 35 16 16 THR H H 8.2925 0.0000 1 36 16 16 THR C C 174.5823 0.0000 1 37 16 16 THR CA C 61.4522 0.0000 1 38 16 16 THR CB C 69.6337 0.0000 1 39 16 16 THR N N 118.7983 0.0000 1 40 17 17 ALA H H 8.4581 0.0000 1 41 17 17 ALA C C 178.6652 0.0000 1 42 17 17 ALA CA C 52.7891 0.0000 1 43 17 17 ALA CB C 18.1688 0.0000 1 44 17 17 ALA N N 126.4639 0.0000 1 45 18 18 GLU H H 8.3900 0.0000 1 46 18 18 GLU C C 177.4353 0.0000 1 47 18 18 GLU CA C 57.1334 0.0000 1 48 18 18 GLU CB C 29.1686 0.0000 1 49 18 18 GLU N N 120.3558 0.0000 1 50 19 19 GLU H H 8.3140 0.0000 1 51 19 19 GLU C C 176.1456 0.0000 1 52 19 19 GLU CA C 54.0737 0.0000 1 53 19 19 GLU CB C 29.2075 0.0000 1 54 19 19 GLU N N 121.7919 0.0000 1 55 20 20 GLU C C 177.0940 0.0000 1 56 20 20 GLU CA C 57.1244 0.0000 1 57 20 20 GLU CB C 29.4302 0.0000 1 58 21 21 LYS H H 8.0316 0.0000 1 59 21 21 LYS C C 177.5184 0.0000 1 60 21 21 LYS CA C 56.7125 0.0000 1 61 21 21 LYS CB C 31.8098 0.0000 1 62 21 21 LYS N N 121.5500 0.0000 1 63 22 22 ILE H H 7.9478 0.0000 1 64 22 22 ILE C C 176.9215 0.0000 1 65 22 22 ILE CA C 61.5944 0.0000 1 66 22 22 ILE CB C 37.0237 0.0000 1 67 22 22 ILE N N 121.3801 0.0000 1 68 23 23 ARG H H 8.1715 0.0000 1 69 23 23 ARG C C 176.8256 0.0000 1 70 23 23 ARG CA C 56.5133 0.0000 1 71 23 23 ARG CB C 29.7248 0.0000 1 72 23 23 ARG N N 124.1399 0.0000 1 73 24 24 ASP H H 8.2229 0.0000 1 74 24 24 ASP C C 176.0583 0.0000 1 75 24 24 ASP CA C 56.5681 0.0000 1 76 24 24 ASP CB C 40.4721 0.0000 1 77 24 24 ASP N N 121.0596 0.0000 1 78 25 25 LYS H H 8.0858 0.0000 1 79 25 25 LYS C C 177.1025 0.0000 1 80 25 25 LYS CA C 56.3374 0.0000 1 81 25 25 LYS CB C 31.8140 0.0000 1 82 25 25 LYS N N 121.4491 0.0000 1 83 26 26 LEU H H 8.1954 0.0000 1 84 26 26 LEU C C 178.2799 0.0000 1 85 26 26 LEU CA C 55.3117 0.0000 1 86 26 26 LEU CB C 41.2129 0.0000 1 87 26 26 LEU N N 122.2588 0.0000 1 88 27 27 GLY H H 8.2956 0.0000 1 89 27 27 GLY C C 174.2772 0.0000 1 90 27 27 GLY CA C 44.9400 0.0000 1 91 27 27 GLY N N 109.5174 0.0000 1 92 28 28 TYR H H 7.9912 0.0000 1 93 28 28 TYR C C 176.1306 0.0000 1 94 28 28 TYR CA C 58.1296 0.0000 1 95 28 28 TYR CB C 38.1848 0.0000 1 96 28 28 TYR N N 120.7311 0.0000 1 97 29 29 GLU H H 8.3260 0.0000 1 98 29 29 GLU C C 176.0494 0.0000 1 99 29 29 GLU CA C 56.2833 0.0000 1 100 29 29 GLU CB C 29.4362 0.0000 1 101 29 29 GLU N N 122.8033 0.0000 1 102 30 30 ALA H H 8.1025 0.0000 1 103 30 30 ALA C C 177.9907 0.0000 1 104 30 30 ALA CA C 52.2905 0.0000 1 105 30 30 ALA CB C 18.3827 0.0000 1 106 30 30 ALA N N 125.0129 0.0000 1 107 31 31 ILE H H 7.9906 0.0000 1 108 31 31 ILE C C 176.5060 0.0000 1 109 31 31 ILE CA C 60.9094 0.0000 1 110 31 31 ILE CB C 37.4754 0.0000 1 111 31 31 ILE N N 120.1289 0.0000 1 112 32 32 ARG H H 8.2324 0.0000 1 113 32 32 ARG C C 175.9647 0.0000 1 114 32 32 ARG CA C 55.7397 0.0000 1 115 32 32 ARG CB C 29.9963 0.0000 1 116 32 32 ARG N N 125.2622 0.0000 1 117 35 35 HIS C C 175.2894 0.0000 1 118 35 35 HIS CA C 56.0065 0.0000 1 119 35 35 HIS CB C 29.7003 0.0000 1 120 36 36 ARG H H 8.0379 0.0000 1 121 36 36 ARG C C 175.8142 0.0000 1 122 36 36 ARG CA C 55.5155 0.0000 1 123 36 36 ARG CB C 30.2276 0.0000 1 124 36 36 ARG N N 123.0971 0.0000 1 125 37 37 ASP H H 8.4685 0.0000 1 126 37 37 ASP C C 176.3925 0.0000 1 127 37 37 ASP CA C 54.3283 0.0000 1 128 37 37 ASP CB C 40.4469 0.0000 1 129 37 37 ASP N N 122.2012 0.0000 1 130 38 38 MET H H 8.3001 0.0000 1 131 38 38 MET C C 176.2773 0.0000 1 132 38 38 MET CA C 55.1730 0.0000 1 133 38 38 MET CB C 32.0171 0.0000 1 134 38 38 MET N N 120.7224 0.0000 1 135 39 39 ASP H H 8.3360 0.0000 1 136 39 39 ASP CA C 56.3954 0.0000 1 137 39 39 ASP CB C 40.5377 0.0000 1 138 39 39 ASP N N 121.5720 0.0000 1 139 52 52 THR C C 175.2978 0.0000 1 140 52 52 THR CA C 61.7252 0.0000 1 141 53 53 GLY H H 8.3049 0.0000 1 142 53 53 GLY C C 173.8450 0.0000 1 143 53 53 GLY CA C 44.8490 0.0000 1 144 53 53 GLY N N 111.1135 0.0000 1 145 54 54 PHE H H 8.0195 0.0000 1 146 54 54 PHE C C 175.6655 0.0000 1 147 54 54 PHE CA C 57.4868 0.0000 1 148 54 54 PHE CB C 38.8799 0.0000 1 149 54 54 PHE N N 120.5601 0.0000 1 150 55 55 MET H H 8.2894 0.0000 1 151 55 55 MET C C 175.8549 0.0000 1 152 55 55 MET CA C 54.8019 0.0000 1 153 55 55 MET CB C 32.0340 0.0000 1 154 55 55 MET N N 123.0239 0.0000 1 155 56 56 LYS H H 8.2720 0.0000 1 156 56 56 LYS C C 176.7820 0.0000 1 157 56 56 LYS CA C 56.2013 0.0000 1 158 56 56 LYS CB C 32.1139 0.0000 1 159 56 56 LYS N N 123.5941 0.0000 1 160 57 57 GLU H H 8.5395 0.0000 1 161 57 57 GLU C C 176.2846 0.0000 1 162 57 57 GLU CA C 56.3580 0.0000 1 163 57 57 GLU CB C 29.3365 0.0000 1 164 57 57 GLU N N 122.5046 0.0000 1 165 84 84 ASP C C 174.5336 0.0000 1 166 84 84 ASP CA C 58.1735 0.0000 1 167 84 84 ASP CB C 40.5373 0.0000 1 168 85 85 LEU H H 8.2852 0.0000 1 169 85 85 LEU C C 176.1732 0.0000 1 170 85 85 LEU CA C 53.9923 0.0000 1 171 85 85 LEU CB C 40.5071 0.0000 1 172 85 85 LEU N N 122.5632 0.0000 1 173 86 86 TRP H H 8.1117 0.0000 1 174 86 86 TRP C C 176.3295 0.0000 1 175 86 86 TRP CA C 55.7724 0.0000 1 176 86 86 TRP CB C 29.6068 0.0000 1 177 86 86 TRP N N 121.0484 0.0000 1 178 87 87 GLU H H 8.1636 0.0000 1 179 87 87 GLU C C 176.4424 0.0000 1 180 87 87 GLU CA C 62.0762 0.0000 1 181 87 87 GLU CB C 31.8905 0.0000 1 182 87 87 GLU N N 122.0818 0.0000 1 183 89 89 TRP C C 178.2490 0.0000 1 184 89 89 TRP CA C 58.7869 0.0000 1 185 90 90 PHE H H 9.0581 0.0000 1 186 90 90 PHE C C 176.5830 0.0000 1 187 90 90 PHE CA C 59.7042 0.0000 1 188 90 90 PHE CB C 37.6130 0.0000 1 189 90 90 PHE N N 120.9848 0.0000 1 190 91 91 GLU H H 7.1310 0.0000 1 191 91 91 GLU C C 176.0838 0.0000 1 192 91 91 GLU CA C 55.1445 0.0000 1 193 91 91 GLU N N 115.5087 0.0000 1 194 92 92 SER H H 7.2070 0.0000 1 195 92 92 SER CA C 59.0573 0.0000 1 196 92 92 SER CB C 64.2881 0.0000 1 197 92 92 SER N N 118.4173 0.0000 1 198 93 93 ILE H H 8.9160 0.0000 1 199 93 93 ILE C C 179.4028 0.0000 1 200 93 93 ILE CA C 61.7187 0.0000 1 201 93 93 ILE N N 121.8670 0.0000 1 202 94 94 GLU H H 8.8099 0.0000 1 203 94 94 GLU C C 176.5753 0.0000 1 204 94 94 GLU CA C 59.6840 0.0000 1 205 94 94 GLU N N 123.0475 0.0000 1 206 95 95 ARG H H 6.5577 0.0000 1 207 95 95 ARG C C 176.5262 0.0000 1 208 95 95 ARG CA C 57.4006 0.0000 1 209 95 95 ARG N N 117.9210 0.0000 1 210 96 96 THR H H 7.0696 0.0000 1 211 96 96 THR C C 175.3295 0.0000 1 212 96 96 THR CA C 60.8455 0.0000 1 213 96 96 THR CB C 69.9123 0.0000 1 214 96 96 THR N N 104.3136 0.0000 1 215 97 97 TRP H H 7.6572 0.0000 1 216 97 97 TRP C C 177.6117 0.0000 1 217 97 97 TRP CA C 55.4552 0.0000 1 218 97 97 TRP CB C 29.5931 0.0000 1 219 97 97 TRP N N 124.5302 0.0000 1 220 98 98 THR H H 7.9749 0.0000 1 221 98 98 THR C C 175.3465 0.0000 1 222 98 98 THR CA C 60.0345 0.0000 1 223 98 98 THR CB C 71.6983 0.0000 1 224 98 98 THR N N 113.2558 0.0000 1 225 99 99 ASN H H 9.4263 0.0000 1 226 99 99 ASN C C 176.5387 0.0000 1 227 99 99 ASN CA C 58.2582 0.0000 1 228 99 99 ASN CB C 40.4062 0.0000 1 229 99 99 ASN N N 120.3728 0.0000 1 230 100 100 GLU H H 8.8004 0.0000 1 231 100 100 GLU C C 179.1765 0.0000 1 232 100 100 GLU CA C 59.9656 0.0000 1 233 100 100 GLU CB C 28.0008 0.0000 1 234 100 100 GLU N N 116.5704 0.0000 1 235 101 101 ARG H H 7.7316 0.0000 1 236 101 101 ARG C C 178.5880 0.0000 1 237 101 101 ARG CA C 56.5449 0.0000 1 238 101 101 ARG CB C 27.8659 0.0000 1 239 101 101 ARG N N 123.0990 0.0000 1 240 102 102 LEU H H 8.5452 0.0000 1 241 102 102 LEU C C 178.9443 0.0000 1 242 102 102 LEU CA C 57.7094 0.0000 1 243 102 102 LEU CB C 41.8445 0.0000 1 244 102 102 LEU N N 122.9986 0.0000 1 245 103 103 VAL H H 8.4965 0.0000 1 246 103 103 VAL C C 176.9112 0.0000 1 247 103 103 VAL CB C 30.6479 0.0000 1 248 103 103 VAL N N 120.0476 0.0000 1 249 104 104 GLU H H 7.6868 0.0000 1 250 104 104 GLU C C 178.3907 0.0000 1 251 104 104 GLU CA C 59.1385 0.0000 1 252 104 104 GLU CB C 28.8261 0.0000 1 253 104 104 GLU N N 119.9266 0.0000 1 254 105 105 TRP H H 7.8684 0.0000 1 255 105 105 TRP C C 179.3867 0.0000 1 256 105 105 TRP CA C 59.7779 0.0000 1 257 105 105 TRP N N 121.5336 0.0000 1 258 106 106 LEU H H 8.6414 0.0000 1 259 106 106 LEU C C 178.8435 0.0000 1 260 106 106 LEU CA C 57.2898 0.0000 1 261 106 106 LEU CB C 40.6660 0.0000 1 262 106 106 LEU N N 121.4350 0.0000 1 263 107 107 ILE H H 8.2128 0.0000 1 264 107 107 ILE C C 177.9604 0.0000 1 265 107 107 ILE CA C 64.6739 0.0000 1 266 107 107 ILE CB C 38.3862 0.0000 1 267 107 107 ILE N N 118.0916 0.0000 1 268 108 108 ASN H H 8.6820 0.0000 1 269 108 108 ASN C C 175.6445 0.0000 1 270 108 108 ASN CA C 55.5222 0.0000 1 271 108 108 ASN N N 116.2602 0.0000 1 272 109 109 ASP H H 8.0585 0.0000 1 273 109 109 ASP C C 176.2767 0.0000 1 274 109 109 ASP CA C 55.7884 0.0000 1 275 109 109 ASP CB C 41.8797 0.0000 1 276 109 109 ASP N N 118.3436 0.0000 1 277 110 110 VAL H H 7.3360 0.0000 1 278 110 110 VAL C C 175.3159 0.0000 1 279 110 110 VAL CA C 62.8972 0.0000 1 280 110 110 VAL CB C 30.1351 0.0000 1 281 110 110 VAL N N 118.0819 0.0000 1 282 111 111 ASN H H 6.7950 0.0000 1 283 111 111 ASN C C 173.9065 0.0000 1 284 111 111 ASN CA C 52.8825 0.0000 1 285 111 111 ASN CB C 35.8432 0.0000 1 286 111 111 ASN N N 113.3922 0.0000 1 287 112 112 LEU H H 7.7751 0.0000 1 288 112 112 LEU C C 177.0333 0.0000 1 289 112 112 LEU CA C 51.0712 0.0000 1 290 112 112 LEU CB C 42.4539 0.0000 1 291 112 112 LEU N N 118.6450 0.0000 1 292 114 114 SER C C 176.0709 0.0000 1 293 114 114 SER CA C 60.3623 0.0000 1 294 114 114 SER CB C 62.1519 0.0000 1 295 115 115 ILE H H 6.9230 0.0000 1 296 115 115 ILE C C 175.9046 0.0000 1 297 115 115 ILE CA C 60.3283 0.0000 1 298 115 115 ILE CB C 37.9491 0.0000 1 299 115 115 ILE N N 114.8376 0.0000 1 300 116 116 VAL H H 7.2222 0.0000 1 301 116 116 VAL C C 177.1384 0.0000 1 302 116 116 VAL CA C 66.9044 0.0000 1 303 116 116 VAL CB C 31.2791 0.0000 1 304 116 116 VAL N N 120.8693 0.0000 1 305 117 117 GLU H H 8.7054 0.0000 1 306 117 117 GLU C C 179.4303 0.0000 1 307 117 117 GLU CA C 59.7156 0.0000 1 308 117 117 GLU CB C 27.7380 0.0000 1 309 117 117 GLU N N 119.9649 0.0000 1 310 118 118 ALA H H 8.1632 0.0000 1 311 118 118 ALA C C 179.9183 0.0000 1 312 118 118 ALA CA C 54.4682 0.0000 1 313 118 118 ALA CB C 17.9606 0.0000 1 314 118 118 ALA N N 123.5190 0.0000 1 315 119 119 VAL H H 7.7977 0.0000 1 316 119 119 VAL C C 179.1779 0.0000 1 317 119 119 VAL CA C 66.4457 0.0000 1 318 119 119 VAL CB C 31.0721 0.0000 1 319 119 119 VAL N N 118.6383 0.0000 1 320 120 120 LYS H H 8.7771 0.0000 1 321 120 120 LYS C C 180.4108 0.0000 1 322 120 120 LYS CA C 59.5529 0.0000 1 323 120 120 LYS CB C 31.8140 0.0000 1 324 120 120 LYS N N 120.6719 0.0000 1 325 121 121 ALA H H 8.2024 0.0000 1 326 121 121 ALA CA C 54.4576 0.0000 1 327 121 121 ALA CB C 17.4364 0.0000 1 328 121 121 ALA N N 122.2813 0.0000 1 329 122 122 LYS H H 7.7362 0.0000 1 330 122 122 LYS C C 176.3321 0.0000 1 331 122 122 LYS CA C 55.5630 0.0000 1 332 122 122 LYS CB C 32.6630 0.0000 1 333 122 122 LYS N N 114.6420 0.0000 1 334 123 123 LYS H H 7.7894 0.0000 1 335 123 123 LYS C C 175.8596 0.0000 1 336 123 123 LYS CA C 57.2271 0.0000 1 337 123 123 LYS CB C 28.5082 0.0000 1 338 123 123 LYS N N 114.2681 0.0000 1 339 124 124 ILE H H 6.7882 0.0000 1 340 124 124 ILE C C 173.9921 0.0000 1 341 124 124 ILE CA C 61.1311 0.0000 1 342 124 124 ILE CB C 37.6257 0.0000 1 343 124 124 ILE N N 112.2827 0.0000 1 344 125 125 ASP H H 8.0996 0.0000 1 345 125 125 ASP C C 176.5121 0.0000 1 346 125 125 ASP CA C 51.9726 0.0000 1 347 125 125 ASP CB C 41.6066 0.0000 1 348 125 125 ASP N N 122.9579 0.0000 1 349 126 126 GLY H H 9.0543 0.0000 1 350 126 126 GLY C C 175.3882 0.0000 1 351 126 126 GLY CA C 47.0631 0.0000 1 352 126 126 GLY N N 103.9367 0.0000 1 353 127 127 LYS H H 8.1432 0.0000 1 354 127 127 LYS C C 179.9342 0.0000 1 355 127 127 LYS CA C 59.2393 0.0000 1 356 127 127 LYS N N 117.7086 0.0000 1 357 128 128 ILE H H 8.5461 0.0000 1 358 128 128 ILE C C 177.6671 0.0000 1 359 128 128 ILE CA C 57.4554 0.0000 1 360 128 128 ILE CB C 39.1597 0.0000 1 361 128 128 ILE N N 119.9384 0.0000 1 362 129 129 LEU H H 7.3600 0.0000 1 363 129 129 LEU C C 175.7901 0.0000 1 364 129 129 LEU CA C 59.4968 0.0000 1 365 129 129 LEU CB C 38.8150 0.0000 1 366 129 129 LEU N N 122.8622 0.0000 1 367 130 130 PRO C C 177.2475 0.0000 1 368 130 130 PRO CA C 65.6325 0.0000 1 369 130 130 PRO CB C 30.7149 0.0000 1 370 131 131 ARG H H 7.2870 0.0000 1 371 131 131 ARG C C 179.2977 0.0000 1 372 131 131 ARG CA C 58.4925 0.0000 1 373 131 131 ARG CB C 28.4247 0.0000 1 374 131 131 ARG N N 112.6476 0.0000 1 375 132 132 PHE H H 7.5084 0.0000 1 376 132 132 PHE C C 178.0291 0.0000 1 377 132 132 PHE CA C 57.1827 0.0000 1 378 132 132 PHE CB C 37.1523 0.0000 1 379 132 132 PHE N N 117.0844 0.0000 1 380 133 133 ALA H H 7.4268 0.0000 1 381 133 133 ALA C C 175.9232 0.0000 1 382 133 133 ALA CA C 52.4734 0.0000 1 383 133 133 ALA CB C 19.3641 0.0000 1 384 133 133 ALA N N 118.5669 0.0000 1 385 134 134 SER H H 7.1586 0.0000 1 386 134 134 SER CA C 55.2456 0.0000 1 387 134 134 SER CB C 63.2279 0.0000 1 388 134 134 SER N N 113.5112 0.0000 1 389 135 135 PRO C C 176.8695 0.0000 1 390 135 135 PRO CA C 63.7061 0.0000 1 391 135 135 PRO CB C 27.9839 0.0000 1 392 136 136 ASN H H 8.2221 0.0000 1 393 136 136 ASN C C 174.9696 0.0000 1 394 136 136 ASN N N 117.3561 0.0000 1 395 137 137 SER H H 7.5721 0.0000 1 396 137 137 SER CA C 57.5280 0.0000 1 397 137 137 SER N N 115.8593 0.0000 1 398 138 138 ASP C C 176.8503 0.0000 1 399 138 138 ASP CA C 54.4980 0.0000 1 400 139 139 PHE H H 8.4929 0.0000 1 401 139 139 PHE C C 177.9275 0.0000 1 402 139 139 PHE CA C 62.3752 0.0000 1 403 139 139 PHE CB C 39.2587 0.0000 1 404 139 139 PHE N N 122.5655 0.0000 1 405 140 140 LEU H H 8.8239 0.0000 1 406 140 140 LEU C C 177.5207 0.0000 1 407 140 140 LEU CA C 57.7076 0.0000 1 408 140 140 LEU CB C 40.7117 0.0000 1 409 140 140 LEU N N 116.2525 0.0000 1 410 141 141 ASN H H 8.0522 0.0000 1 411 141 141 ASN C C 176.5509 0.0000 1 412 141 141 ASN CA C 54.9806 0.0000 1 413 141 141 ASN CB C 38.9937 0.0000 1 414 141 141 ASN N N 114.1533 0.0000 1 415 142 142 LYS H H 8.5370 0.0000 1 416 142 142 LYS C C 178.1327 0.0000 1 417 142 142 LYS CA C 58.2796 0.0000 1 418 142 142 LYS CB C 32.2791 0.0000 1 419 142 142 LYS N N 117.2007 0.0000 1 420 143 143 GLU H H 7.7034 0.0000 1 421 143 143 GLU C C 178.1206 0.0000 1 422 143 143 GLU CA C 57.4425 0.0000 1 423 143 143 GLU CB C 28.0984 0.0000 1 424 143 143 GLU N N 116.7245 0.0000 1 425 144 144 LEU H H 7.0272 0.0000 1 426 144 144 LEU C C 177.0066 0.0000 1 427 144 144 LEU CA C 53.8131 0.0000 1 428 144 144 LEU CB C 41.2483 0.0000 1 429 144 144 LEU N N 114.1987 0.0000 1 430 145 145 GLY H H 6.6066 0.0000 1 431 145 145 GLY C C 174.9365 0.0000 1 432 145 145 GLY CA C 46.3675 0.0000 1 433 145 145 GLY N N 106.6870 0.0000 1 434 146 146 ILE H H 8.0988 0.0000 1 435 146 146 ILE C C 175.5760 0.0000 1 436 146 146 ILE CA C 60.8433 0.0000 1 437 146 146 ILE CB C 35.9057 0.0000 1 438 146 146 ILE N N 120.0319 0.0000 1 439 150 150 VAL C C 177.1352 0.0000 1 440 150 150 VAL CA C 65.7238 0.0000 1 441 150 150 VAL CB C 39.4976 0.0000 1 442 151 151 TYR H H 7.7046 0.0000 1 443 151 151 TYR C C 178.6792 0.0000 1 444 151 151 TYR CA C 57.3367 0.0000 1 445 151 151 TYR N N 118.6871 0.0000 1 446 152 152 ARG H H 9.0573 0.0000 1 447 152 152 ARG C C 176.4367 0.0000 1 448 152 152 ARG CA C 59.7487 0.0000 1 449 152 152 ARG CB C 29.7323 0.0000 1 450 152 152 ARG N N 119.5035 0.0000 1 451 153 153 GLN H H 8.6071 0.0000 1 452 153 153 GLN C C 176.1415 0.0000 1 453 153 153 GLN CA C 60.0547 0.0000 1 454 153 153 GLN CB C 28.7608 0.0000 1 455 153 153 GLN N N 118.1065 0.0000 1 456 154 154 LYS C C 178.7114 0.0000 1 457 154 154 LYS CA C 57.2308 0.0000 1 458 154 154 LYS CB C 34.6937 0.0000 1 459 155 155 LEU H H 7.8997 0.0000 1 460 155 155 LEU C C 179.6455 0.0000 1 461 155 155 LEU CA C 57.2819 0.0000 1 462 155 155 LEU CB C 40.2882 0.0000 1 463 155 155 LEU N N 122.2087 0.0000 1 464 156 156 ARG H H 8.9640 0.0000 1 465 156 156 ARG C C 178.4392 0.0000 1 466 156 156 ARG CA C 59.8959 0.0000 1 467 156 156 ARG N N 125.0989 0.0000 1 468 157 157 LEU H H 8.4642 0.0000 1 469 157 157 LEU CA C 57.8095 0.0000 1 470 157 157 LEU CB C 40.3888 0.0000 1 471 157 157 LEU N N 118.0770 0.0000 1 472 159 159 SER C C 174.7731 0.0000 1 473 159 159 SER CA C 58.0718 0.0000 1 474 159 159 SER CB C 63.5649 0.0000 1 475 160 160 LEU H H 8.1171 0.0000 1 476 160 160 LEU C C 176.0252 0.0000 1 477 160 160 LEU CA C 60.9210 0.0000 1 478 160 160 LEU CB C 37.9310 0.0000 1 479 160 160 LEU N N 122.7682 0.0000 1 480 161 161 ASP H H 8.3658 0.0000 1 481 161 161 ASP C C 176.3402 0.0000 1 482 161 161 ASP CA C 53.8919 0.0000 1 483 161 161 ASP CB C 40.4920 0.0000 1 484 161 161 ASP N N 124.4843 0.0000 1 485 162 162 VAL H H 7.9517 0.0000 1 486 162 162 VAL C C 176.2120 0.0000 1 487 162 162 VAL CA C 61.1941 0.0000 1 488 162 162 VAL CB C 37.6611 0.0000 1 489 162 162 VAL N N 120.9929 0.0000 1 490 163 163 VAL H H 8.3430 0.0000 1 491 163 163 VAL C C 175.3056 0.0000 1 492 163 163 VAL CA C 55.9300 0.0000 1 493 163 163 VAL CB C 29.5788 0.0000 1 494 163 163 VAL N N 123.1274 0.0000 1 495 165 165 PHE C C 176.9779 0.0000 1 496 165 165 PHE CA C 57.6616 0.0000 1 497 166 166 GLY H H 7.7390 0.0000 1 498 166 166 GLY CA C 43.8862 0.0000 1 499 166 166 GLY N N 110.3347 0.0000 1 500 167 167 TYR H H 8.9270 0.0000 1 501 167 167 TYR C C 175.3105 0.0000 1 502 167 167 TYR CA C 58.2810 0.0000 1 503 167 167 TYR CB C 39.1817 0.0000 1 504 167 167 TYR N N 121.3676 0.0000 1 505 168 168 LYS H H 8.0106 0.0000 1 506 168 168 LYS C C 174.2155 0.0000 1 507 168 168 LYS CA C 54.7148 0.0000 1 508 168 168 LYS N N 130.0916 0.0000 1 509 169 169 ASP H H 8.0390 0.0000 1 510 169 169 ASP C C 176.3839 0.0000 1 511 169 169 ASP CA C 53.5420 0.0000 1 512 169 169 ASP CB C 40.7786 0.0000 1 513 169 169 ASP N N 122.9891 0.0000 1 514 170 170 ASN H H 8.5606 0.0000 1 515 170 170 ASN C C 175.5894 0.0000 1 516 170 170 ASN CA C 53.2606 0.0000 1 517 170 170 ASN CB C 38.2973 0.0000 1 518 170 170 ASN N N 121.5163 0.0000 1 519 171 171 ASN H H 8.5647 0.0000 1 520 171 171 ASN C C 175.1885 0.0000 1 521 171 171 ASN CA C 53.4894 0.0000 1 522 171 171 ASN CB C 38.2182 0.0000 1 523 171 171 ASN N N 119.3004 0.0000 1 524 172 172 ASN H H 8.3300 0.0000 1 525 172 172 ASN C C 175.1633 0.0000 1 526 172 172 ASN CA C 53.0792 0.0000 1 527 172 172 ASN CB C 38.2558 0.0000 1 528 172 172 ASN N N 119.1970 0.0000 1 529 173 173 ARG H H 8.2084 0.0000 1 530 173 173 ARG C C 176.6893 0.0000 1 531 173 173 ARG CA C 55.8229 0.0000 1 532 173 173 ARG CB C 29.8228 0.0000 1 533 173 173 ARG N N 121.5037 0.0000 1 534 174 174 THR H H 8.2315 0.0000 1 535 174 174 THR C C 174.3960 0.0000 1 536 174 174 THR CA C 61.6574 0.0000 1 537 174 174 THR CB C 69.1841 0.0000 1 538 174 174 THR N N 116.2355 0.0000 1 539 175 175 LYS H H 8.3335 0.0000 1 540 175 175 LYS C C 175.3905 0.0000 1 541 175 175 LYS CA C 55.7453 0.0000 1 542 175 175 LYS CB C 32.1988 0.0000 1 543 175 175 LYS N N 124.6033 0.0000 1 544 176 176 ASP H H 7.9705 0.0000 1 545 176 176 ASP C C 180.9598 0.0000 1 546 176 176 ASP CA C 55.6462 0.0000 1 547 176 176 ASP CB C 41.5503 0.0000 1 548 176 176 ASP N N 127.7293 0.0000 1 stop_ save_