data_27982 ####################### # 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 1) in the absence of calcium. ; _BMRB_accession_number 27982 _BMRB_flat_file_name bmr27982.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" 103 "13C chemical shifts" 320 "15N chemical shifts" 103 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' 27983 'Ca2+ depleted form 2' 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 1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Ca2+ depleted form 1' $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' 'sodium 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' 'sodium 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' 'sodium 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_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' 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_ ######################### # 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 7.9 . 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_1 _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 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 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 16 16 THR C C 175.0217 0.0000 1 19 16 16 THR CA C 59.9229 0.0000 1 20 16 16 THR CB C 71.0589 0.0000 1 21 17 17 ALA H H 8.7643 0.0000 1 22 17 17 ALA C C 180.7435 0.0000 1 23 17 17 ALA CA C 54.4359 0.0000 1 24 17 17 ALA CB C 17.4170 0.0000 1 25 17 17 ALA N N 124.5666 0.0000 1 26 18 18 GLU H H 8.0169 0.0000 1 27 18 18 GLU C C 179.3137 0.0000 1 28 18 18 GLU CA C 58.7233 0.0000 1 29 18 18 GLU CB C 28.5828 0.0000 1 30 18 18 GLU N N 117.2123 0.0000 1 31 19 19 GLU H H 7.5792 0.0000 1 32 19 19 GLU C C 180.2530 0.0000 1 33 19 19 GLU CA C 58.1593 0.0000 1 34 19 19 GLU CB C 29.0820 0.0000 1 35 19 19 GLU N N 120.8698 0.0000 1 36 20 20 GLU H H 8.3824 0.0000 1 37 20 20 GLU C C 177.4734 0.0000 1 38 20 20 GLU CA C 56.9560 0.0000 1 39 20 20 GLU CB C 28.2057 0.0000 1 40 20 20 GLU N N 122.4046 0.0000 1 41 21 21 LYS H H 7.2565 0.0000 1 42 21 21 LYS C C 176.8565 0.0000 1 43 21 21 LYS CA C 58.8716 0.0000 1 44 21 21 LYS CB C 31.6502 0.0000 1 45 21 21 LYS N N 118.5208 0.0000 1 46 22 22 ILE H H 6.7726 0.0000 1 47 22 22 ILE C C 177.9170 0.0000 1 48 22 22 ILE CA C 61.5838 0.0000 1 49 22 22 ILE CB C 36.9953 0.0000 1 50 22 22 ILE N N 114.1536 0.0000 1 51 23 23 ARG H H 7.1794 0.0000 1 52 23 23 ARG C C 177.3631 0.0000 1 53 23 23 ARG CA C 58.4171 0.0000 1 54 23 23 ARG CB C 30.2082 0.0000 1 55 23 23 ARG N N 119.8258 0.0000 1 56 24 24 ASP H H 8.7709 0.0000 1 57 24 24 ASP C C 174.9164 0.0000 1 58 24 24 ASP CA C 51.0249 0.0000 1 59 24 24 ASP CB C 39.4031 0.0000 1 60 24 24 ASP N N 121.5270 0.0000 1 61 25 25 LYS H H 6.9982 0.0000 1 62 25 25 LYS C C 179.2223 0.0000 1 63 25 25 LYS CA C 59.3038 0.0000 1 64 25 25 LYS CB C 32.0909 0.0000 1 65 25 25 LYS N N 121.9872 0.0000 1 66 26 26 LEU H H 8.5485 0.0000 1 67 26 26 LEU C C 180.7451 0.0000 1 68 26 26 LEU CA C 56.9005 0.0000 1 69 26 26 LEU CB C 39.3158 0.0000 1 70 26 26 LEU N N 115.9505 0.0000 1 71 27 27 GLY H H 7.5167 0.0000 1 72 27 27 GLY C C 175.0501 0.0000 1 73 27 27 GLY CA C 47.3512 0.0000 1 74 27 27 GLY N N 112.3974 0.0000 1 75 28 28 TYR H H 8.2688 0.0000 1 76 28 28 TYR C C 177.3068 0.0000 1 77 28 28 TYR CA C 60.8467 0.0000 1 78 28 28 TYR CB C 36.5446 0.0000 1 79 28 28 TYR N N 123.6180 0.0000 1 80 29 29 GLU H H 8.5115 0.0000 1 81 29 29 GLU C C 178.1985 0.0000 1 82 29 29 GLU CA C 58.7370 0.0000 1 83 29 29 GLU CB C 28.8074 0.0000 1 84 29 29 GLU N N 118.3273 0.0000 1 85 30 30 ALA H H 7.3729 0.0000 1 86 30 30 ALA C C 179.5063 0.0000 1 87 30 30 ALA CA C 54.5154 0.0000 1 88 30 30 ALA CB C 17.4256 0.0000 1 89 30 30 ALA N N 121.1990 0.0000 1 90 31 31 ILE H H 7.8321 0.0000 1 91 31 31 ILE C C 177.5983 0.0000 1 92 31 31 ILE CA C 61.6912 0.0000 1 93 31 31 ILE CB C 33.4867 0.0000 1 94 31 31 ILE N N 120.6977 0.0000 1 95 35 35 HIS C C 175.2894 0.0000 1 96 35 35 HIS CA C 56.0065 0.0000 1 97 35 35 HIS CB C 29.7003 0.0000 1 98 36 36 ARG H H 8.0379 0.0000 1 99 36 36 ARG C C 175.8142 0.0000 1 100 36 36 ARG CA C 55.5155 0.0000 1 101 36 36 ARG CB C 30.2276 0.0000 1 102 36 36 ARG N N 123.0971 0.0000 1 103 37 37 ASP H H 8.4685 0.0000 1 104 37 37 ASP C C 176.3925 0.0000 1 105 37 37 ASP CA C 54.3283 0.0000 1 106 37 37 ASP CB C 40.4469 0.0000 1 107 37 37 ASP N N 122.2012 0.0000 1 108 38 38 MET H H 8.3001 0.0000 1 109 38 38 MET C C 176.2773 0.0000 1 110 38 38 MET CA C 55.1730 0.0000 1 111 38 38 MET CB C 32.0171 0.0000 1 112 38 38 MET N N 120.7224 0.0000 1 113 39 39 ASP H H 8.3360 0.0000 1 114 39 39 ASP CA C 56.3954 0.0000 1 115 39 39 ASP CB C 40.5377 0.0000 1 116 39 39 ASP N N 121.5720 0.0000 1 117 52 52 THR C C 175.2978 0.0000 1 118 52 52 THR CA C 61.7252 0.0000 1 119 53 53 GLY H H 8.3049 0.0000 1 120 53 53 GLY C C 173.8450 0.0000 1 121 53 53 GLY CA C 44.8490 0.0000 1 122 53 53 GLY N N 111.1135 0.0000 1 123 54 54 PHE H H 8.0195 0.0000 1 124 54 54 PHE C C 175.6655 0.0000 1 125 54 54 PHE CA C 57.4868 0.0000 1 126 54 54 PHE CB C 38.8799 0.0000 1 127 54 54 PHE N N 120.5601 0.0000 1 128 55 55 MET H H 8.2894 0.0000 1 129 55 55 MET C C 175.8549 0.0000 1 130 55 55 MET CA C 54.8019 0.0000 1 131 55 55 MET CB C 32.0340 0.0000 1 132 55 55 MET N N 123.0239 0.0000 1 133 56 56 LYS H H 8.2720 0.0000 1 134 56 56 LYS C C 176.7820 0.0000 1 135 56 56 LYS CA C 56.2013 0.0000 1 136 56 56 LYS CB C 32.1139 0.0000 1 137 56 56 LYS N N 123.5941 0.0000 1 138 57 57 GLU H H 8.5395 0.0000 1 139 57 57 GLU C C 176.2846 0.0000 1 140 57 57 GLU CA C 56.3580 0.0000 1 141 57 57 GLU CB C 29.3365 0.0000 1 142 57 57 GLU N N 122.5046 0.0000 1 143 84 84 ASP C C 174.5336 0.0000 1 144 84 84 ASP CA C 58.1735 0.0000 1 145 84 84 ASP CB C 40.5373 0.0000 1 146 85 85 LEU H H 8.2852 0.0000 1 147 85 85 LEU C C 176.1732 0.0000 1 148 85 85 LEU CA C 53.9923 0.0000 1 149 85 85 LEU CB C 40.5071 0.0000 1 150 85 85 LEU N N 122.5632 0.0000 1 151 86 86 TRP H H 8.1117 0.0000 1 152 86 86 TRP C C 176.3295 0.0000 1 153 86 86 TRP CA C 55.7724 0.0000 1 154 86 86 TRP CB C 29.6068 0.0000 1 155 86 86 TRP N N 121.0484 0.0000 1 156 87 87 GLU H H 8.1636 0.0000 1 157 87 87 GLU C C 176.4424 0.0000 1 158 87 87 GLU CA C 62.0762 0.0000 1 159 87 87 GLU CB C 31.8905 0.0000 1 160 87 87 GLU N N 122.0818 0.0000 1 161 89 89 TRP C C 178.2490 0.0000 1 162 89 89 TRP CA C 58.7869 0.0000 1 163 90 90 PHE H H 9.0581 0.0000 1 164 90 90 PHE C C 176.5830 0.0000 1 165 90 90 PHE CA C 59.7042 0.0000 1 166 90 90 PHE CB C 37.6130 0.0000 1 167 90 90 PHE N N 120.9848 0.0000 1 168 91 91 GLU H H 7.1310 0.0000 1 169 91 91 GLU C C 176.0838 0.0000 1 170 91 91 GLU CA C 55.1445 0.0000 1 171 91 91 GLU N N 115.5087 0.0000 1 172 92 92 SER H H 7.2070 0.0000 1 173 92 92 SER CA C 59.0573 0.0000 1 174 92 92 SER CB C 64.2881 0.0000 1 175 92 92 SER N N 118.4173 0.0000 1 176 93 93 ILE H H 8.9160 0.0000 1 177 93 93 ILE C C 179.4028 0.0000 1 178 93 93 ILE CA C 61.7187 0.0000 1 179 93 93 ILE N N 121.8670 0.0000 1 180 94 94 GLU H H 8.8099 0.0000 1 181 94 94 GLU C C 176.5753 0.0000 1 182 94 94 GLU CA C 59.6840 0.0000 1 183 94 94 GLU N N 123.0475 0.0000 1 184 95 95 ARG H H 6.5577 0.0000 1 185 95 95 ARG C C 176.5262 0.0000 1 186 95 95 ARG CA C 57.4006 0.0000 1 187 95 95 ARG N N 117.9210 0.0000 1 188 96 96 THR H H 7.0696 0.0000 1 189 96 96 THR C C 175.3295 0.0000 1 190 96 96 THR CA C 60.8455 0.0000 1 191 96 96 THR CB C 69.9123 0.0000 1 192 96 96 THR N N 104.3136 0.0000 1 193 97 97 TRP H H 7.6572 0.0000 1 194 97 97 TRP C C 177.6117 0.0000 1 195 97 97 TRP CA C 55.4552 0.0000 1 196 97 97 TRP CB C 29.5931 0.0000 1 197 97 97 TRP N N 124.5302 0.0000 1 198 98 98 THR H H 7.9749 0.0000 1 199 98 98 THR C C 175.3465 0.0000 1 200 98 98 THR CA C 60.0345 0.0000 1 201 98 98 THR CB C 71.6983 0.0000 1 202 98 98 THR N N 113.2558 0.0000 1 203 99 99 ASN H H 9.4263 0.0000 1 204 99 99 ASN C C 176.5387 0.0000 1 205 99 99 ASN CA C 58.2582 0.0000 1 206 99 99 ASN CB C 40.4062 0.0000 1 207 99 99 ASN N N 120.3728 0.0000 1 208 100 100 GLU H H 8.8004 0.0000 1 209 100 100 GLU C C 179.1765 0.0000 1 210 100 100 GLU CA C 59.9656 0.0000 1 211 100 100 GLU CB C 28.0008 0.0000 1 212 100 100 GLU N N 116.5704 0.0000 1 213 101 101 ARG H H 7.7316 0.0000 1 214 101 101 ARG C C 178.5880 0.0000 1 215 101 101 ARG CA C 56.5449 0.0000 1 216 101 101 ARG CB C 27.8659 0.0000 1 217 101 101 ARG N N 123.0990 0.0000 1 218 102 102 LEU H H 8.5452 0.0000 1 219 102 102 LEU C C 178.9443 0.0000 1 220 102 102 LEU CA C 57.7094 0.0000 1 221 102 102 LEU CB C 41.8445 0.0000 1 222 102 102 LEU N N 122.9986 0.0000 1 223 103 103 VAL H H 8.4965 0.0000 1 224 103 103 VAL C C 176.9112 0.0000 1 225 103 103 VAL CB C 30.6479 0.0000 1 226 103 103 VAL N N 120.0476 0.0000 1 227 104 104 GLU H H 7.6868 0.0000 1 228 104 104 GLU C C 178.3907 0.0000 1 229 104 104 GLU CA C 59.1385 0.0000 1 230 104 104 GLU CB C 28.8261 0.0000 1 231 104 104 GLU N N 119.9266 0.0000 1 232 105 105 TRP H H 7.8684 0.0000 1 233 105 105 TRP C C 179.3867 0.0000 1 234 105 105 TRP CA C 59.7779 0.0000 1 235 105 105 TRP N N 121.5336 0.0000 1 236 106 106 LEU H H 8.6414 0.0000 1 237 106 106 LEU C C 178.8435 0.0000 1 238 106 106 LEU CA C 57.2898 0.0000 1 239 106 106 LEU CB C 40.6660 0.0000 1 240 106 106 LEU N N 121.4350 0.0000 1 241 107 107 ILE H H 8.2128 0.0000 1 242 107 107 ILE C C 177.9604 0.0000 1 243 107 107 ILE CA C 64.6739 0.0000 1 244 107 107 ILE CB C 38.3862 0.0000 1 245 107 107 ILE N N 118.0916 0.0000 1 246 108 108 ASN H H 8.6820 0.0000 1 247 108 108 ASN C C 175.6445 0.0000 1 248 108 108 ASN CA C 55.5222 0.0000 1 249 108 108 ASN N N 116.2602 0.0000 1 250 109 109 ASP H H 8.0585 0.0000 1 251 109 109 ASP C C 176.2767 0.0000 1 252 109 109 ASP CA C 55.7884 0.0000 1 253 109 109 ASP CB C 41.8797 0.0000 1 254 109 109 ASP N N 118.3436 0.0000 1 255 110 110 VAL H H 7.3360 0.0000 1 256 110 110 VAL C C 175.3159 0.0000 1 257 110 110 VAL CA C 62.8972 0.0000 1 258 110 110 VAL CB C 30.1351 0.0000 1 259 110 110 VAL N N 118.0819 0.0000 1 260 111 111 ASN H H 6.7950 0.0000 1 261 111 111 ASN C C 173.9065 0.0000 1 262 111 111 ASN CA C 52.8825 0.0000 1 263 111 111 ASN CB C 35.8432 0.0000 1 264 111 111 ASN N N 113.3922 0.0000 1 265 112 112 LEU H H 7.7751 0.0000 1 266 112 112 LEU C C 177.0333 0.0000 1 267 112 112 LEU CA C 51.0712 0.0000 1 268 112 112 LEU CB C 42.4539 0.0000 1 269 112 112 LEU N N 118.6450 0.0000 1 270 114 114 SER C C 176.0709 0.0000 1 271 114 114 SER CA C 60.3623 0.0000 1 272 114 114 SER CB C 62.1519 0.0000 1 273 115 115 ILE H H 6.9230 0.0000 1 274 115 115 ILE C C 175.9046 0.0000 1 275 115 115 ILE CA C 60.3283 0.0000 1 276 115 115 ILE CB C 37.9491 0.0000 1 277 115 115 ILE N N 114.8376 0.0000 1 278 116 116 VAL H H 7.2222 0.0000 1 279 116 116 VAL C C 177.1384 0.0000 1 280 116 116 VAL CA C 66.9044 0.0000 1 281 116 116 VAL CB C 31.2791 0.0000 1 282 116 116 VAL N N 120.8693 0.0000 1 283 117 117 GLU H H 8.7054 0.0000 1 284 117 117 GLU C C 179.4303 0.0000 1 285 117 117 GLU CA C 59.7156 0.0000 1 286 117 117 GLU CB C 27.7380 0.0000 1 287 117 117 GLU N N 119.9649 0.0000 1 288 118 118 ALA H H 8.1632 0.0000 1 289 118 118 ALA C C 179.9183 0.0000 1 290 118 118 ALA CA C 54.4682 0.0000 1 291 118 118 ALA CB C 17.9606 0.0000 1 292 118 118 ALA N N 123.5190 0.0000 1 293 119 119 VAL H H 7.7977 0.0000 1 294 119 119 VAL C C 179.1779 0.0000 1 295 119 119 VAL CA C 66.4457 0.0000 1 296 119 119 VAL CB C 31.0721 0.0000 1 297 119 119 VAL N N 118.6383 0.0000 1 298 120 120 LYS H H 8.7771 0.0000 1 299 120 120 LYS C C 180.4108 0.0000 1 300 120 120 LYS CA C 59.5529 0.0000 1 301 120 120 LYS CB C 31.8140 0.0000 1 302 120 120 LYS N N 120.6719 0.0000 1 303 121 121 ALA H H 8.2024 0.0000 1 304 121 121 ALA CA C 54.4576 0.0000 1 305 121 121 ALA CB C 17.4364 0.0000 1 306 121 121 ALA N N 122.2813 0.0000 1 307 122 122 LYS H H 7.7362 0.0000 1 308 122 122 LYS C C 176.3321 0.0000 1 309 122 122 LYS CA C 55.5630 0.0000 1 310 122 122 LYS CB C 32.6630 0.0000 1 311 122 122 LYS N N 114.6420 0.0000 1 312 123 123 LYS H H 7.7894 0.0000 1 313 123 123 LYS C C 175.8596 0.0000 1 314 123 123 LYS CA C 57.2271 0.0000 1 315 123 123 LYS CB C 28.5082 0.0000 1 316 123 123 LYS N N 114.2681 0.0000 1 317 124 124 ILE H H 6.7882 0.0000 1 318 124 124 ILE C C 173.9921 0.0000 1 319 124 124 ILE CA C 61.1311 0.0000 1 320 124 124 ILE CB C 37.6257 0.0000 1 321 124 124 ILE N N 112.2827 0.0000 1 322 125 125 ASP H H 8.0996 0.0000 1 323 125 125 ASP C C 176.5121 0.0000 1 324 125 125 ASP CA C 51.9726 0.0000 1 325 125 125 ASP CB C 41.6066 0.0000 1 326 125 125 ASP N N 122.9579 0.0000 1 327 126 126 GLY H H 9.0543 0.0000 1 328 126 126 GLY C C 175.3882 0.0000 1 329 126 126 GLY CA C 47.0631 0.0000 1 330 126 126 GLY N N 103.9367 0.0000 1 331 127 127 LYS H H 8.1432 0.0000 1 332 127 127 LYS C C 179.9342 0.0000 1 333 127 127 LYS CA C 59.2393 0.0000 1 334 127 127 LYS N N 117.7086 0.0000 1 335 128 128 ILE H H 8.5461 0.0000 1 336 128 128 ILE C C 177.6671 0.0000 1 337 128 128 ILE CA C 57.4554 0.0000 1 338 128 128 ILE CB C 39.1597 0.0000 1 339 128 128 ILE N N 119.9384 0.0000 1 340 129 129 LEU H H 7.3600 0.0000 1 341 129 129 LEU C C 175.7901 0.0000 1 342 129 129 LEU CA C 59.4968 0.0000 1 343 129 129 LEU CB C 38.8150 0.0000 1 344 129 129 LEU N N 122.8622 0.0000 1 345 130 130 PRO C C 177.2475 0.0000 1 346 130 130 PRO CA C 65.6325 0.0000 1 347 130 130 PRO CB C 30.7149 0.0000 1 348 131 131 ARG H H 7.2870 0.0000 1 349 131 131 ARG C C 179.2977 0.0000 1 350 131 131 ARG CA C 58.4925 0.0000 1 351 131 131 ARG CB C 28.4247 0.0000 1 352 131 131 ARG N N 112.6476 0.0000 1 353 132 132 PHE H H 7.5084 0.0000 1 354 132 132 PHE C C 178.0291 0.0000 1 355 132 132 PHE CA C 57.1827 0.0000 1 356 132 132 PHE CB C 37.1523 0.0000 1 357 132 132 PHE N N 117.0844 0.0000 1 358 133 133 ALA H H 7.4268 0.0000 1 359 133 133 ALA C C 175.9232 0.0000 1 360 133 133 ALA CA C 52.4734 0.0000 1 361 133 133 ALA CB C 19.3641 0.0000 1 362 133 133 ALA N N 118.5669 0.0000 1 363 134 134 SER H H 7.1586 0.0000 1 364 134 134 SER CA C 55.2456 0.0000 1 365 134 134 SER CB C 63.2279 0.0000 1 366 134 134 SER N N 113.5112 0.0000 1 367 135 135 PRO C C 176.8695 0.0000 1 368 135 135 PRO CA C 63.7061 0.0000 1 369 135 135 PRO CB C 27.9839 0.0000 1 370 136 136 ASN H H 8.2221 0.0000 1 371 136 136 ASN C C 174.9696 0.0000 1 372 136 136 ASN N N 117.3561 0.0000 1 373 137 137 SER H H 7.5721 0.0000 1 374 137 137 SER CA C 57.5280 0.0000 1 375 137 137 SER N N 115.8593 0.0000 1 376 138 138 ASP C C 176.8503 0.0000 1 377 138 138 ASP CA C 54.4980 0.0000 1 378 139 139 PHE H H 8.4929 0.0000 1 379 139 139 PHE C C 177.9275 0.0000 1 380 139 139 PHE CA C 62.3752 0.0000 1 381 139 139 PHE CB C 39.2587 0.0000 1 382 139 139 PHE N N 122.5655 0.0000 1 383 140 140 LEU H H 8.8239 0.0000 1 384 140 140 LEU C C 177.5207 0.0000 1 385 140 140 LEU CA C 57.7076 0.0000 1 386 140 140 LEU CB C 40.7117 0.0000 1 387 140 140 LEU N N 116.2525 0.0000 1 388 141 141 ASN H H 8.0522 0.0000 1 389 141 141 ASN C C 176.5509 0.0000 1 390 141 141 ASN CA C 54.9806 0.0000 1 391 141 141 ASN CB C 38.9937 0.0000 1 392 141 141 ASN N N 114.1533 0.0000 1 393 142 142 LYS H H 8.5370 0.0000 1 394 142 142 LYS C C 178.1327 0.0000 1 395 142 142 LYS CA C 58.2796 0.0000 1 396 142 142 LYS CB C 32.2791 0.0000 1 397 142 142 LYS N N 117.2007 0.0000 1 398 143 143 GLU H H 7.7034 0.0000 1 399 143 143 GLU C C 178.1206 0.0000 1 400 143 143 GLU CA C 57.4425 0.0000 1 401 143 143 GLU CB C 28.0984 0.0000 1 402 143 143 GLU N N 116.7245 0.0000 1 403 144 144 LEU H H 7.0272 0.0000 1 404 144 144 LEU C C 177.0066 0.0000 1 405 144 144 LEU CA C 53.8131 0.0000 1 406 144 144 LEU CB C 41.2483 0.0000 1 407 144 144 LEU N N 114.1987 0.0000 1 408 145 145 GLY H H 6.6066 0.0000 1 409 145 145 GLY C C 174.9365 0.0000 1 410 145 145 GLY CA C 46.3675 0.0000 1 411 145 145 GLY N N 106.6870 0.0000 1 412 146 146 ILE H H 8.0988 0.0000 1 413 146 146 ILE C C 175.5760 0.0000 1 414 146 146 ILE CA C 60.8433 0.0000 1 415 146 146 ILE CB C 35.9057 0.0000 1 416 146 146 ILE N N 120.0319 0.0000 1 417 150 150 VAL C C 177.1352 0.0000 1 418 150 150 VAL CA C 65.7238 0.0000 1 419 150 150 VAL CB C 39.4976 0.0000 1 420 151 151 TYR H H 7.7046 0.0000 1 421 151 151 TYR C C 178.6792 0.0000 1 422 151 151 TYR CA C 57.3367 0.0000 1 423 151 151 TYR N N 118.6871 0.0000 1 424 152 152 ARG H H 9.0573 0.0000 1 425 152 152 ARG C C 176.4367 0.0000 1 426 152 152 ARG CA C 59.7487 0.0000 1 427 152 152 ARG CB C 29.7323 0.0000 1 428 152 152 ARG N N 119.5035 0.0000 1 429 153 153 GLN H H 8.6071 0.0000 1 430 153 153 GLN C C 176.1415 0.0000 1 431 153 153 GLN CA C 60.0547 0.0000 1 432 153 153 GLN CB C 28.7608 0.0000 1 433 153 153 GLN N N 118.1065 0.0000 1 434 154 154 LYS C C 178.7114 0.0000 1 435 154 154 LYS CA C 57.2308 0.0000 1 436 154 154 LYS CB C 34.6937 0.0000 1 437 155 155 LEU H H 7.8997 0.0000 1 438 155 155 LEU C C 179.6455 0.0000 1 439 155 155 LEU CA C 57.2819 0.0000 1 440 155 155 LEU CB C 40.2882 0.0000 1 441 155 155 LEU N N 122.2087 0.0000 1 442 156 156 ARG H H 8.9640 0.0000 1 443 156 156 ARG C C 178.4392 0.0000 1 444 156 156 ARG CA C 59.8959 0.0000 1 445 156 156 ARG N N 125.0989 0.0000 1 446 157 157 LEU H H 8.4642 0.0000 1 447 157 157 LEU CA C 57.8095 0.0000 1 448 157 157 LEU CB C 40.3888 0.0000 1 449 157 157 LEU N N 118.0770 0.0000 1 450 159 159 SER C C 174.7731 0.0000 1 451 159 159 SER CA C 58.0718 0.0000 1 452 159 159 SER CB C 63.5649 0.0000 1 453 160 160 LEU H H 8.1171 0.0000 1 454 160 160 LEU C C 176.0252 0.0000 1 455 160 160 LEU CA C 60.9210 0.0000 1 456 160 160 LEU CB C 37.9310 0.0000 1 457 160 160 LEU N N 122.7682 0.0000 1 458 161 161 ASP H H 8.3658 0.0000 1 459 161 161 ASP C C 176.3402 0.0000 1 460 161 161 ASP CA C 53.8919 0.0000 1 461 161 161 ASP CB C 40.4920 0.0000 1 462 161 161 ASP N N 124.4843 0.0000 1 463 162 162 VAL H H 7.9517 0.0000 1 464 162 162 VAL C C 176.2120 0.0000 1 465 162 162 VAL CA C 61.1941 0.0000 1 466 162 162 VAL CB C 37.6611 0.0000 1 467 162 162 VAL N N 120.9929 0.0000 1 468 163 163 VAL H H 8.3430 0.0000 1 469 163 163 VAL C C 175.3056 0.0000 1 470 163 163 VAL CA C 55.9300 0.0000 1 471 163 163 VAL CB C 29.5788 0.0000 1 472 163 163 VAL N N 123.1274 0.0000 1 473 165 165 PHE C C 176.9779 0.0000 1 474 165 165 PHE CA C 57.6616 0.0000 1 475 166 166 GLY H H 7.7390 0.0000 1 476 166 166 GLY CA C 43.8862 0.0000 1 477 166 166 GLY N N 110.3347 0.0000 1 478 167 167 TYR H H 8.9270 0.0000 1 479 167 167 TYR C C 175.3105 0.0000 1 480 167 167 TYR CA C 58.2810 0.0000 1 481 167 167 TYR CB C 39.1817 0.0000 1 482 167 167 TYR N N 121.3676 0.0000 1 483 168 168 LYS H H 8.0106 0.0000 1 484 168 168 LYS C C 174.2155 0.0000 1 485 168 168 LYS CA C 54.7148 0.0000 1 486 168 168 LYS N N 130.0916 0.0000 1 487 169 169 ASP H H 8.0390 0.0000 1 488 169 169 ASP C C 176.3839 0.0000 1 489 169 169 ASP CA C 53.5420 0.0000 1 490 169 169 ASP CB C 40.7786 0.0000 1 491 169 169 ASP N N 122.9891 0.0000 1 492 170 170 ASN H H 8.5606 0.0000 1 493 170 170 ASN C C 175.5894 0.0000 1 494 170 170 ASN CA C 53.2606 0.0000 1 495 170 170 ASN CB C 38.2973 0.0000 1 496 170 170 ASN N N 121.5163 0.0000 1 497 171 171 ASN H H 8.5647 0.0000 1 498 171 171 ASN C C 175.1885 0.0000 1 499 171 171 ASN CA C 53.4894 0.0000 1 500 171 171 ASN CB C 38.2182 0.0000 1 501 171 171 ASN N N 119.3004 0.0000 1 502 172 172 ASN H H 8.3300 0.0000 1 503 172 172 ASN C C 175.1633 0.0000 1 504 172 172 ASN CA C 53.0792 0.0000 1 505 172 172 ASN CB C 38.2558 0.0000 1 506 172 172 ASN N N 119.1970 0.0000 1 507 173 173 ARG H H 8.2084 0.0000 1 508 173 173 ARG C C 176.6893 0.0000 1 509 173 173 ARG CA C 55.8229 0.0000 1 510 173 173 ARG CB C 29.8228 0.0000 1 511 173 173 ARG N N 121.5037 0.0000 1 512 174 174 THR H H 8.2315 0.0000 1 513 174 174 THR C C 174.3960 0.0000 1 514 174 174 THR CA C 61.6574 0.0000 1 515 174 174 THR CB C 69.1841 0.0000 1 516 174 174 THR N N 116.2355 0.0000 1 517 175 175 LYS H H 8.3335 0.0000 1 518 175 175 LYS C C 175.3905 0.0000 1 519 175 175 LYS CA C 55.7453 0.0000 1 520 175 175 LYS CB C 32.1988 0.0000 1 521 175 175 LYS N N 124.6033 0.0000 1 522 176 176 ASP H H 7.9705 0.0000 1 523 176 176 ASP C C 180.9598 0.0000 1 524 176 176 ASP CA C 55.6462 0.0000 1 525 176 176 ASP CB C 41.5503 0.0000 1 526 176 176 ASP N N 127.7293 0.0000 1 stop_ save_