data_19363 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the STIM1 CC1-CC2 homodimer in complex with two Orai1 C-terminal domains. ; _BMRB_accession_number 19363 _BMRB_flat_file_name bmr19363.str _Entry_type original _Submission_date 2013-07-12 _Accession_date 2013-07-12 _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 Stathopulos Peter B. . 2 Ikura Mitsuhiko . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 617 "13C chemical shifts" 425 "15N chemical shifts" 105 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-01-13 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19362 'This NMR data was used to calculate the STIM1 CC1-CC2 homodimer in the absence of Orai1 (i.e. the apo state).' stop_ _Original_release_date 2014-01-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'STIM1/Orai1 coiled-coil interplay in the regulation of store-operated calcium entry' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24351972 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Stathopulos Peter B. . 2 Schindl Rainer . . 3 Fahrner Marc . . 4 Zheng Le . . 5 Gasmi-Seabrook Genevieve . . 6 Muik Martin . . 7 Romanin Christoph . . 8 Ikura Mitsuhiko . . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_volume 4 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2963 _Page_last 2963 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'STIM1 CC1-CC2 homodimer in complex with two Orai1 C-terminal domains' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label STIM1_CC1-CC2_1 $STIM1_CC1-CC2 Orai1_1 $Orai1 STIM1 $STIM1_CC1-CC2 Orai1_2 $Orai1 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_STIM1_CC1-CC2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common STIM1_CC1-CC2 _Molecular_mass 9703.089 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 82 _Mol_residue_sequence ; GSHMASSRQKYAEEELEQVR EALRKAEKELESHSSWYAPE ALQKWLQLTHEVEVQYYNIK KQNAEKQLLVAKEGAEKIKK KR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -5 GLY 2 -4 SER 3 -3 HIS 4 -2 MET 5 -1 ALA 6 0 SER 7 312 SER 8 313 ARG 9 314 GLN 10 315 LYS 11 316 TYR 12 317 ALA 13 318 GLU 14 319 GLU 15 320 GLU 16 321 LEU 17 322 GLU 18 323 GLN 19 324 VAL 20 325 ARG 21 326 GLU 22 327 ALA 23 328 LEU 24 329 ARG 25 330 LYS 26 331 ALA 27 332 GLU 28 333 LYS 29 334 GLU 30 335 LEU 31 336 GLU 32 337 SER 33 338 HIS 34 339 SER 35 340 SER 36 341 TRP 37 342 TYR 38 343 ALA 39 344 PRO 40 345 GLU 41 346 ALA 42 347 LEU 43 348 GLN 44 349 LYS 45 350 TRP 46 351 LEU 47 352 GLN 48 353 LEU 49 354 THR 50 355 HIS 51 356 GLU 52 357 VAL 53 358 GLU 54 359 VAL 55 360 GLN 56 361 TYR 57 362 TYR 58 363 ASN 59 364 ILE 60 365 LYS 61 366 LYS 62 367 GLN 63 368 ASN 64 369 ALA 65 370 GLU 66 371 LYS 67 372 GLN 68 373 LEU 69 374 LEU 70 375 VAL 71 376 ALA 72 377 LYS 73 378 GLU 74 379 GLY 75 380 ALA 76 381 GLU 77 382 LYS 78 383 ILE 79 384 LYS 80 385 LYS 81 386 LYS 82 387 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-12 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 19362 STIM1_CC1-CC2 100.00 82 100.00 100.00 3.59e-48 PDB 2MAJ "Solution Structure Of The Stim1 Cc1-cc2 Homodimer." 100.00 82 100.00 100.00 3.59e-48 PDB 2MAK "Solution Structure Of The Stim1 Cc1-cc2 Homodimer In Complex With Two Orai1 C-terminal Domains" 100.00 82 100.00 100.00 3.59e-48 PDB 3TEQ "Crystal Structure Of Soar Domain" 53.66 101 97.73 100.00 4.62e-20 GB ADO20317 "STIM1L [Homo sapiens]" 92.68 791 100.00 100.00 5.15e-40 REF NP_001264890 "stromal interaction molecule 1 isoform 1 precursor [Homo sapiens]" 92.68 791 100.00 100.00 5.15e-40 REF XP_003910388 "PREDICTED: stromal interaction molecule 1 isoform X1 [Papio anubis]" 92.68 790 100.00 100.00 5.01e-40 REF XP_003923449 "PREDICTED: stromal interaction molecule 1 isoform X1 [Saimiri boliviensis boliviensis]" 92.68 792 100.00 100.00 5.02e-40 REF XP_003951854 "PREDICTED: stromal interaction molecule 1 isoform X1 [Pan troglodytes]" 92.68 791 100.00 100.00 5.15e-40 REF XP_004016320 "PREDICTED: stromal interaction molecule 1 isoform X1 [Ovis aries]" 92.68 785 100.00 100.00 1.19e-39 stop_ save_ save_Orai1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Orai1 _Molecular_mass 2654.828 _Mol_thiol_state 'not present' _Details . _Residue_count 23 _Mol_residue_sequence ; GSELNELAEFARLQDQLDHR GDH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 0 SER 3 272 GLU 4 273 LEU 5 274 ASN 6 275 GLU 7 276 LEU 8 277 ALA 9 278 GLU 10 279 PHE 11 280 ALA 12 281 ARG 13 282 LEU 14 283 GLN 15 284 ASP 16 285 GLN 17 286 LEU 18 287 ASP 19 288 HIS 20 289 ARG 21 290 GLY 22 291 ASP 23 292 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 PDB 2MAK "Solution Structure Of The Stim1 Cc1-cc2 Homodimer In Complex With Two Orai1 C-terminal Domains" 100.00 23 100.00 100.00 3.71e-06 DBJ BAB55068 "unnamed protein product [Homo sapiens]" 91.30 238 100.00 100.00 4.45e-06 DBJ BAC35045 "unnamed protein product [Mus musculus]" 91.30 304 100.00 100.00 7.32e-06 DBJ BAC39533 "unnamed protein product [Mus musculus]" 91.30 282 100.00 100.00 8.62e-06 DBJ BAF47905 "Orai1 [Mus musculus]" 91.30 304 100.00 100.00 7.32e-06 EMBL CAN36426 "calcium release-activated calcium channel 1 [Mus musculus]" 91.30 304 100.00 100.00 7.32e-06 GB AAH13386 "ORAI1 protein [Homo sapiens]" 91.30 238 100.00 100.00 4.45e-06 GB AAH15369 "ORAI calcium release-activated calcium modulator 1 [Homo sapiens]" 91.30 301 100.00 100.00 7.58e-06 GB AAH23149 "Orai1 protein [Mus musculus]" 91.30 239 100.00 100.00 6.21e-06 GB AAH75831 "ORAI calcium release-activated calcium modulator 1 [Homo sapiens]" 91.30 301 100.00 100.00 7.58e-06 GB AAH88225 "ORAI calcium release-activated calcium modulator 1 [Rattus norvegicus]" 91.30 304 100.00 100.00 7.32e-06 REF NP_001014004 "calcium release-activated calcium channel protein 1 [Rattus norvegicus]" 91.30 304 100.00 100.00 7.32e-06 REF NP_001092472 "calcium release-activated calcium channel protein 1 [Bos taurus]" 91.30 303 100.00 100.00 1.04e-05 REF NP_001166990 "calcium release-activated calcium channel protein 1 [Sus scrofa]" 91.30 306 100.00 100.00 7.38e-06 REF NP_116179 "calcium release-activated calcium channel protein 1 [Homo sapiens]" 91.30 301 100.00 100.00 7.58e-06 REF NP_780632 "calcium release-activated calcium channel protein 1 [Mus musculus]" 91.30 304 100.00 100.00 7.32e-06 SP Q5M848 "RecName: Full=Calcium release-activated calcium channel protein 1; AltName: Full=Protein orai-1; AltName: Full=Transmembrane pr" 91.30 304 100.00 100.00 7.32e-06 SP Q8BWG9 "RecName: Full=Calcium release-activated calcium channel protein 1; AltName: Full=Protein orai-1; AltName: Full=Transmembrane pr" 91.30 304 100.00 100.00 7.32e-06 SP Q96D31 "RecName: Full=Calcium release-activated calcium channel protein 1; AltName: Full=Protein orai-1; AltName: Full=Transmembrane pr" 91.30 301 100.00 100.00 7.58e-06 TPG DAA20623 "TPA: calcium release-activated calcium channel protein 1 [Bos taurus]" 91.30 303 100.00 100.00 1.04e-05 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $STIM1_CC1-CC2 human 9606 Eukaryota Metazoa Homo sapiens $Orai1 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 $STIM1_CC1-CC2 'recombinant technology' . Escherichia coli . pET-28a $Orai1 'recombinant technology' . Escherichia coli . pGEX-4T1 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 _Isotopic_labeling $STIM1_CC1-CC2 0.25 mM '[U-100% 15N]' $Orai1 3.0 mM 'natural abundance' bis-TRIS 20 mM 'natural abundance' TFE 0.175 v/v '[U-99% 2H]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $STIM1_CC1-CC2 0.25 mM '[U-99% 13C; U-99% 15N]' $Orai1 3.0 mM 'natural abundance' bis-TRIS 20 mM 'natural abundance' TFE 0.175 v/v '[U-99% 2H]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $STIM1_CC1-CC2 0.25 mM '[U-99% 13C; U-99% 15N]' $Orai1 3.0 mM 'natural abundance' bis-TRIS 20 mM 'natural abundance' TFE 0.175 v/v '[U-99% 2H]' D2O 100 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $STIM1_CC1-CC2 2.5 mM 'natural abundance' $Orai1 0.25 mM '[U-99% 15N]' bis-TRIS 20 mM 'natural abundance' TFE 0.175 v/v '[U-99% 2H]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $STIM1_CC1-CC2 2.5 mM 'natural abundance' $Orai1 0.25 mM '[U-99% 13C; U-99% 15N]' bis-TRIS 20 mM 'natural abundance' TFE 0.175 v/v '[U-99% 2H]' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' 'geometry optimization' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'geometry optimization' refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_C(CO)NH_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH TOCSY' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_4 save_ save_2D_1H-13C_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_5 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_4 save_ save_3D_1H-13C_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_5 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.02 . M pH 5.5 . pH pressure 1 . atm temperature 308 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details 'Side chain aliphatic assignments were made by transference from the apo state and adjusted/confirmed using the NOESY spectra.' loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D 1H-15N NOESY' '2D 1H-13C HSQC' '3D 1H-13C NOESY' 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 STIM1_CC1-CC2_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 -5 1 GLY HA2 H 3.9 0.040 2 2 -5 1 GLY HA3 H 3.9 0.040 2 3 -5 1 GLY CA C 43.419 0.400 1 4 -4 2 SER HA H 4.521 0.040 1 5 -4 2 SER HB2 H 3.889 0.040 2 6 -4 2 SER HB3 H 3.852 0.040 2 7 -4 2 SER CA C 58.261 0.400 1 8 -4 2 SER CB C 64.002 0.003 1 9 -3 3 HIS HA H 4.717 0.040 1 10 -3 3 HIS HB2 H 3.252 0.040 2 11 -3 3 HIS HB3 H 3.168 0.040 2 12 -3 3 HIS C C 174.662 0.400 1 13 -3 3 HIS CA C 56.091 0.400 1 14 -3 3 HIS CB C 29.675 0.012 1 15 -2 4 MET H H 8.348 0.040 1 16 -2 4 MET HA H 4.462 0.040 1 17 -2 4 MET HB2 H 2.093 0.040 2 18 -2 4 MET HB3 H 1.997 0.040 2 19 -2 4 MET HG2 H 2.569 0.040 2 20 -2 4 MET HG3 H 2.514 0.040 2 21 -2 4 MET HE H 2.112 0.040 1 22 -2 4 MET C C 175.834 0.400 1 23 -2 4 MET CA C 55.717 0.400 1 24 -2 4 MET CB C 32.983 0.002 1 25 -2 4 MET CG C 31.898 0.012 1 26 -2 4 MET CE C 16.75 0.400 1 27 -2 4 MET N N 121.235 0.400 1 28 -1 5 ALA H H 8.329 0.040 1 29 -1 5 ALA HA H 4.361 0.040 1 30 -1 5 ALA HB H 1.45 0.040 1 31 -1 5 ALA C C 177.77 0.400 1 32 -1 5 ALA CA C 52.906 0.400 1 33 -1 5 ALA CB C 19.137 0.400 1 34 -1 5 ALA N N 124.911 0.400 1 35 0 6 SER H H 8.202 0.040 1 36 0 6 SER HA H 4.485 0.040 1 37 0 6 SER HB2 H 3.993 0.040 2 38 0 6 SER HB3 H 3.905 0.040 2 39 0 6 SER C C 174.883 0.400 1 40 0 6 SER CA C 58.612 0.400 1 41 0 6 SER CB C 63.865 0.003 1 42 0 6 SER N N 114.198 0.400 1 43 312 7 SER H H 8.244 0.040 1 44 312 7 SER HA H 4.477 0.040 1 45 312 7 SER HB2 H 4.02 0.040 2 46 312 7 SER HB3 H 3.931 0.040 2 47 312 7 SER C C 174.849 0.400 1 48 312 7 SER CA C 58.885 0.400 1 49 312 7 SER CB C 63.692 0.003 1 50 312 7 SER N N 117.208 0.400 1 51 313 8 ARG H H 8.258 0.040 1 52 313 8 ARG HA H 4.314 0.040 1 53 313 8 ARG HB2 H 1.926 0.040 2 54 313 8 ARG HB3 H 1.829 0.040 2 55 313 8 ARG HG2 H 1.676 0.040 2 56 313 8 ARG HG3 H 1.644 0.040 2 57 313 8 ARG HD2 H 3.211 0.040 2 58 313 8 ARG HD3 H 3.211 0.040 2 59 313 8 ARG C C 176.819 0.400 1 60 313 8 ARG CA C 57.182 0.400 1 61 313 8 ARG CB C 30.431 0.400 1 62 313 8 ARG CG C 27.108 0.400 1 63 313 8 ARG CD C 43.165 0.400 1 64 313 8 ARG N N 121.917 0.400 1 65 314 9 GLN H H 8.187 0.040 1 66 314 9 GLN HA H 4.248 0.040 1 67 314 9 GLN HB2 H 2.065 0.040 2 68 314 9 GLN HB3 H 2.065 0.040 2 69 314 9 GLN HG2 H 2.361 0.040 2 70 314 9 GLN HG3 H 2.361 0.040 2 71 314 9 GLN C C 176.361 0.400 1 72 314 9 GLN CA C 57.197 0.400 1 73 314 9 GLN CB C 29.056 0.400 1 74 314 9 GLN CG C 33.765 0.400 1 75 314 9 GLN N N 119.974 0.400 1 76 315 10 LYS H H 8.038 0.040 1 77 315 10 LYS HA H 4.212 0.040 1 78 315 10 LYS HB2 H 1.763 0.040 2 79 315 10 LYS HB3 H 1.763 0.040 2 80 315 10 LYS HG2 H 1.398 0.040 2 81 315 10 LYS HG3 H 1.332 0.040 2 82 315 10 LYS HD2 H 1.571 0.040 2 83 315 10 LYS HD3 H 1.571 0.040 2 84 315 10 LYS HE2 H 2.98 0.040 2 85 315 10 LYS HE3 H 2.98 0.040 2 86 315 10 LYS C C 177.006 0.400 1 87 315 10 LYS CA C 57.392 0.400 1 88 315 10 LYS CB C 32.865 0.400 1 89 315 10 LYS CG C 24.579 0.400 1 90 315 10 LYS CD C 28.53 0.400 1 91 315 10 LYS CE C 42.067 0.400 1 92 315 10 LYS N N 120.673 0.400 1 93 316 11 TYR H H 8.015 0.040 1 94 316 11 TYR HA H 4.561 0.040 1 95 316 11 TYR HB2 H 3.197 0.040 2 96 316 11 TYR HB3 H 2.985 0.040 2 97 316 11 TYR HD1 H 7.168 0.040 3 98 316 11 TYR HE2 H 6.837 0.040 3 99 316 11 TYR C C 176.683 0.400 1 100 316 11 TYR CA C 58.656 0.400 1 101 316 11 TYR CB C 38.555 0.024 1 102 316 11 TYR CD1 C 133.244 0.400 3 103 316 11 TYR CE2 C 118.376 0.400 3 104 316 11 TYR N N 119.387 0.400 1 105 317 12 ALA H H 8.289 0.040 1 106 317 12 ALA HA H 4.27 0.040 1 107 317 12 ALA HB H 1.519 0.040 1 108 317 12 ALA C C 179.078 0.400 1 109 317 12 ALA CA C 54.082 0.400 1 110 317 12 ALA CB C 18.58 0.400 1 111 317 12 ALA N N 123.397 0.400 1 112 318 13 GLU H H 8.518 0.040 1 113 318 13 GLU HA H 4.045 0.040 1 114 318 13 GLU HB2 H 2.151 0.040 2 115 318 13 GLU HB3 H 2.151 0.040 2 116 318 13 GLU HG2 H 2.375 0.040 2 117 318 13 GLU HG3 H 2.375 0.040 2 118 318 13 GLU C C 178.246 0.400 1 119 318 13 GLU CA C 59.704 0.400 1 120 318 13 GLU CB C 29.362 0.400 1 121 318 13 GLU CG C 36.338 0.400 1 122 318 13 GLU N N 118.248 0.400 1 123 319 14 GLU H H 8.294 0.040 1 124 319 14 GLU HA H 4.146 0.040 1 125 319 14 GLU HB3 H 2.133 0.040 2 126 319 14 GLU HG2 H 2.376 0.040 2 127 319 14 GLU HG3 H 2.376 0.040 2 128 319 14 GLU C C 178.908 0.400 1 129 319 14 GLU CA C 59.23 0.400 1 130 319 14 GLU CB C 29.337 0.400 1 131 319 14 GLU CG C 36.407 0.400 1 132 319 14 GLU N N 119.028 0.400 1 133 320 15 GLU H H 8.129 0.040 1 134 320 15 GLU HA H 4.114 0.040 1 135 320 15 GLU HB3 H 2.141 0.040 2 136 320 15 GLU HG2 H 2.322 0.040 2 137 320 15 GLU HG3 H 2.322 0.040 2 138 320 15 GLU C C 178.467 0.400 1 139 320 15 GLU CA C 59.23 0.400 1 140 320 15 GLU CB C 29.334 0.400 1 141 320 15 GLU CG C 36.029 0.400 1 142 320 15 GLU N N 119.863 0.400 1 143 321 16 LEU H H 8.046 0.040 1 144 321 16 LEU HA H 4.18 0.040 1 145 321 16 LEU HB2 H 1.688 0.040 2 146 321 16 LEU HB3 H 1.846 0.040 2 147 321 16 LEU HD1 H 0.889 0.040 2 148 321 16 LEU HD2 H 0.888 0.040 2 149 321 16 LEU C C 179.401 0.400 1 150 321 16 LEU CA C 57.849 0.400 1 151 321 16 LEU CB C 41.682 0.001 1 152 321 16 LEU CD1 C 24.314 0.400 2 153 321 16 LEU CD2 C 24.453 0.400 2 154 321 16 LEU N N 119.201 0.400 1 155 322 17 GLU H H 8.076 0.040 1 156 322 17 GLU HA H 4.127 0.040 1 157 322 17 GLU HB2 H 2.242 0.040 2 158 322 17 GLU HB3 H 2.208 0.040 2 159 322 17 GLU HG2 H 2.473 0.040 2 160 322 17 GLU HG3 H 2.473 0.040 2 161 322 17 GLU C C 178.942 0.400 1 162 322 17 GLU CA C 59.319 0.400 1 163 322 17 GLU CB C 28.763 0.002 1 164 322 17 GLU CG C 35.548 0.400 1 165 322 17 GLU N N 118.917 0.400 1 166 323 18 GLN H H 7.837 0.040 1 167 323 18 GLN HA H 4.131 0.040 1 168 323 18 GLN HB2 H 2.291 0.040 2 169 323 18 GLN HB3 H 2.204 0.040 2 170 323 18 GLN HG2 H 2.591 0.040 2 171 323 18 GLN HG3 H 2.486 0.040 2 172 323 18 GLN C C 179.146 0.400 1 173 323 18 GLN CA C 59.052 0.400 1 174 323 18 GLN CB C 28.29 0.002 1 175 323 18 GLN CG C 34.081 0.012 1 176 323 18 GLN N N 118.136 0.400 1 177 324 19 VAL H H 8.019 0.040 1 178 324 19 VAL HA H 3.694 0.040 1 179 324 19 VAL HB H 2.246 0.040 1 180 324 19 VAL HG1 H 1.045 0.040 2 181 324 19 VAL HG2 H 0.914 0.040 2 182 324 19 VAL C C 177.431 0.400 1 183 324 19 VAL CA C 66.456 0.400 1 184 324 19 VAL CB C 31.54 0.400 1 185 324 19 VAL CG1 C 22.169 0.400 2 186 324 19 VAL CG2 C 21.033 0.400 2 187 324 19 VAL N N 121.469 0.400 1 188 325 20 ARG H H 8.382 0.040 1 189 325 20 ARG HA H 3.869 0.040 1 190 325 20 ARG HB2 H 1.939 0.040 2 191 325 20 ARG HB3 H 1.986 0.040 2 192 325 20 ARG HG2 H 1.511 0.040 2 193 325 20 ARG HG3 H 1.754 0.040 2 194 325 20 ARG HD2 H 2.987 0.040 2 195 325 20 ARG HD3 H 2.987 0.040 2 196 325 20 ARG C C 178.908 0.400 1 197 325 20 ARG CA C 60.402 0.400 1 198 325 20 ARG CB C 30.135 0.003 1 199 325 20 ARG CG C 27.905 0.03 1 200 325 20 ARG CD C 43.542 0.400 1 201 325 20 ARG N N 119.067 0.400 1 202 326 21 GLU H H 8.086 0.040 1 203 326 21 GLU HA H 4.167 0.040 1 204 326 21 GLU HB2 H 2.176 0.040 2 205 326 21 GLU HB3 H 2.176 0.040 2 206 326 21 GLU HG2 H 2.428 0.040 2 207 326 21 GLU HG3 H 2.428 0.040 2 208 326 21 GLU C C 178.62 0.400 1 209 326 21 GLU CA C 59.052 0.400 1 210 326 21 GLU CB C 29.176 0.400 1 211 326 21 GLU CG C 35.561 0.400 1 212 326 21 GLU N N 117.907 0.400 1 213 327 22 ALA H H 8.012 0.040 1 214 327 22 ALA HA H 4.164 0.040 1 215 327 22 ALA HB H 1.605 0.040 1 216 327 22 ALA C C 180.845 0.400 1 217 327 22 ALA CA C 55.352 0.400 1 218 327 22 ALA CB C 17.593 0.400 1 219 327 22 ALA N N 123.254 0.400 1 220 328 23 LEU H H 8.547 0.040 1 221 328 23 LEU HA H 4.194 0.040 1 222 328 23 LEU HB2 H 1.55 0.040 2 223 328 23 LEU HB3 H 2.011 0.040 2 224 328 23 LEU HG H 1.888 0.040 1 225 328 23 LEU HD1 H 0.779 0.040 2 226 328 23 LEU HD2 H 0.795 0.040 2 227 328 23 LEU C C 179.537 0.400 1 228 328 23 LEU CA C 57.927 0.400 1 229 328 23 LEU CB C 41.59 0.001 1 230 328 23 LEU CG C 26.763 0.400 1 231 328 23 LEU CD1 C 25.5 0.400 2 232 328 23 LEU CD2 C 22.564 0.400 2 233 328 23 LEU N N 119.188 0.400 1 234 329 24 ARG H H 8.255 0.040 1 235 329 24 ARG HA H 4.197 0.040 1 236 329 24 ARG HB2 H 1.992 0.040 2 237 329 24 ARG HB3 H 2.046 0.040 2 238 329 24 ARG HG2 H 1.707 0.040 2 239 329 24 ARG HG3 H 1.903 0.040 2 240 329 24 ARG HD2 H 3.233 0.040 2 241 329 24 ARG HD3 H 3.275 0.040 2 242 329 24 ARG C C 179.435 0.400 1 243 329 24 ARG CA C 59.445 0.400 1 244 329 24 ARG CB C 30.075 0.002 1 245 329 24 ARG CG C 27.694 0.009 1 246 329 24 ARG CD C 43.436 0.400 1 247 329 24 ARG N N 120.052 0.400 1 248 330 25 LYS H H 8.07 0.040 1 249 330 25 LYS HA H 4.013 0.040 1 250 330 25 LYS HB2 H 1.994 0.040 2 251 330 25 LYS HB3 H 1.983 0.040 2 252 330 25 LYS HG2 H 1.697 0.040 2 253 330 25 LYS HG3 H 1.461 0.040 2 254 330 25 LYS HD2 H 1.727 0.040 2 255 330 25 LYS HD3 H 1.727 0.040 2 256 330 25 LYS HE2 H 2.983 0.040 2 257 330 25 LYS HE3 H 2.983 0.040 2 258 330 25 LYS C C 178.976 0.400 1 259 330 25 LYS CA C 59.849 0.400 1 260 330 25 LYS CB C 32.23 0.002 1 261 330 25 LYS CG C 25.592 0.008 1 262 330 25 LYS CD C 29.414 0.400 1 263 330 25 LYS CE C 42.197 0.400 1 264 330 25 LYS N N 119.711 0.400 1 265 331 26 ALA H H 8.157 0.040 1 266 331 26 ALA HA H 4.125 0.040 1 267 331 26 ALA HB H 1.541 0.040 1 268 331 26 ALA C C 179.282 0.400 1 269 331 26 ALA CA C 54.961 0.400 1 270 331 26 ALA CB C 17.874 0.400 1 271 331 26 ALA N N 122.193 0.400 1 272 332 27 GLU H H 8.327 0.040 1 273 332 27 GLU HA H 3.579 0.040 1 274 332 27 GLU HB2 H 2.178 0.040 2 275 332 27 GLU HB3 H 2.178 0.040 2 276 332 27 GLU HG2 H 2.242 0.040 2 277 332 27 GLU HG3 H 2.127 0.040 2 278 332 27 GLU C C 178.11 0.400 1 279 332 27 GLU CA C 59.676 0.400 1 280 332 27 GLU CB C 28.755 0.400 1 281 332 27 GLU CG C 34.627 0.004 1 282 332 27 GLU N N 117.825 0.400 1 283 333 28 LYS H H 7.729 0.040 1 284 333 28 LYS HA H 4.062 0.040 1 285 333 28 LYS HB2 H 1.958 0.040 2 286 333 28 LYS HB3 H 1.958 0.040 2 287 333 28 LYS HG2 H 1.573 0.040 2 288 333 28 LYS HG3 H 1.573 0.040 2 289 333 28 LYS HD2 H 1.52 0.040 2 290 333 28 LYS HD3 H 1.52 0.040 2 291 333 28 LYS HE2 H 2.956 0.040 2 292 333 28 LYS HE3 H 2.956 0.040 2 293 333 28 LYS C C 179.622 0.400 1 294 333 28 LYS CA C 58.316 0.400 1 295 333 28 LYS CB C 31.671 0.400 1 296 333 28 LYS CG C 24.56 0.400 1 297 333 28 LYS CD C 28.732 0.400 1 298 333 28 LYS CE C 42.11 0.400 1 299 333 28 LYS N N 117.578 0.400 1 300 334 29 GLU H H 7.926 0.040 1 301 334 29 GLU HA H 4.135 0.040 1 302 334 29 GLU HB2 H 2.176 0.040 2 303 334 29 GLU HB3 H 2.162 0.040 2 304 334 29 GLU HG2 H 2.35 0.040 2 305 334 29 GLU HG3 H 2.35 0.040 2 306 334 29 GLU C C 179.078 0.400 1 307 334 29 GLU CA C 58.874 0.400 1 308 334 29 GLU CB C 28.957 0.003 1 309 334 29 GLU CG C 35.542 0.400 1 310 334 29 GLU N N 120.301 0.400 1 311 335 30 LEU H H 8.181 0.040 1 312 335 30 LEU HA H 3.969 0.040 1 313 335 30 LEU HB2 H 1.355 0.040 2 314 335 30 LEU HB3 H 1.684 0.040 2 315 335 30 LEU HG H 1.554 0.040 1 316 335 30 LEU HD1 H 0.526 0.040 2 317 335 30 LEU HD2 H 0.567 0.040 2 318 335 30 LEU C C 179.061 0.400 1 319 335 30 LEU CA C 57.901 0.400 1 320 335 30 LEU CB C 41.515 0.001 1 321 335 30 LEU CG C 26.65 0.400 1 322 335 30 LEU CD1 C 24.459 0.400 2 323 335 30 LEU CD2 C 22.964 0.400 2 324 335 30 LEU N N 120.877 0.400 1 325 336 31 GLU H H 8.139 0.040 1 326 336 31 GLU HA H 3.984 0.040 1 327 336 31 GLU HB2 H 2.121 0.040 2 328 336 31 GLU HB3 H 2.121 0.040 2 329 336 31 GLU HG2 H 2.461 0.040 2 330 336 31 GLU HG3 H 2.27 0.040 2 331 336 31 GLU C C 178.263 0.400 1 332 336 31 GLU CA C 58.625 0.400 1 333 336 31 GLU CB C 29.368 0.400 1 334 336 31 GLU CG C 35.756 0.400 1 335 336 31 GLU N N 117.199 0.400 1 336 337 32 SER H H 7.787 0.040 1 337 337 32 SER HA H 4.334 0.040 1 338 337 32 SER HB2 H 3.817 0.040 2 339 337 32 SER HB3 H 3.846 0.040 2 340 337 32 SER C C 174.747 0.400 1 341 337 32 SER CA C 59.888 0.400 1 342 337 32 SER CB C 63.634 0.400 1 343 337 32 SER N N 112.635 0.400 1 344 338 33 HIS H H 7.829 0.040 1 345 338 33 HIS HA H 4.754 0.040 1 346 338 33 HIS HB2 H 3.075 0.040 2 347 338 33 HIS HB3 H 3.021 0.040 2 348 338 33 HIS C C 174.73 0.400 1 349 338 33 HIS CA C 55.223 0.400 1 350 338 33 HIS CB C 28.533 0.003 1 351 338 33 HIS N N 118.553 0.400 1 352 339 34 SER H H 7.968 0.040 1 353 339 34 SER HA H 4.341 0.040 1 354 339 34 SER HB2 H 3.92 0.040 2 355 339 34 SER HB3 H 3.973 0.040 2 356 339 34 SER C C 175.087 0.400 1 357 339 34 SER CA C 60.223 0.400 1 358 339 34 SER CB C 63.446 0.400 1 359 339 34 SER N N 115.449 0.400 1 360 340 35 SER H H 8.13 0.040 1 361 340 35 SER HA H 4.422 0.040 1 362 340 35 SER HB2 H 3.844 0.040 2 363 340 35 SER HB3 H 3.896 0.040 2 364 340 35 SER C C 174.509 0.400 1 365 340 35 SER CA C 59.193 0.400 1 366 340 35 SER CB C 63.502 0.400 1 367 340 35 SER N N 115.492 0.400 1 368 341 36 TRP H H 7.94 0.040 1 369 341 36 TRP HA H 4.598 0.040 1 370 341 36 TRP HB2 H 3.136 0.040 2 371 341 36 TRP HB3 H 3.11 0.040 2 372 341 36 TRP HD1 H 7.072 0.040 1 373 341 36 TRP HE1 H 9.921 0.040 1 374 341 36 TRP HE3 H 7.459 0.040 1 375 341 36 TRP HZ2 H 7.348 0.040 1 376 341 36 TRP HZ3 H 7.08 0.040 1 377 341 36 TRP C C 175.444 0.400 1 378 341 36 TRP CA C 57.187 0.400 1 379 341 36 TRP CB C 29.442 0.400 1 380 341 36 TRP CD1 C 125.147 0.400 1 381 341 36 TRP CE3 C 120.235 0.400 1 382 341 36 TRP CZ2 C 113.997 0.400 1 383 341 36 TRP CZ3 C 124.085 0.400 1 384 341 36 TRP N N 121.143 0.400 1 385 341 36 TRP NE1 N 127.952 0.400 1 386 342 37 TYR H H 7.495 0.040 1 387 342 37 TYR HA H 4.574 0.040 1 388 342 37 TYR HB2 H 2.925 0.040 2 389 342 37 TYR HB3 H 2.785 0.040 2 390 342 37 TYR HD1 H 7.058 0.040 3 391 342 37 TYR HE2 H 6.802 0.040 3 392 342 37 TYR C C 174.577 0.400 1 393 342 37 TYR CA C 57.251 0.400 1 394 342 37 TYR CB C 39.425 0.400 1 395 342 37 TYR CD1 C 133.643 0.400 3 396 342 37 TYR CE2 C 117.714 0.400 3 397 342 37 TYR N N 118.917 0.400 1 398 343 38 ALA H H 7.923 0.040 1 399 343 38 ALA HA H 4.552 0.040 1 400 343 38 ALA HB H 1.479 0.040 1 401 343 38 ALA CA C 51.139 0.400 1 402 343 38 ALA CB C 17.985 0.400 1 403 343 38 ALA N N 125.09 0.400 1 404 344 39 PRO HA H 4.296 0.040 1 405 344 39 PRO HB2 H 2.398 0.040 2 406 344 39 PRO HB3 H 1.966 0.040 2 407 344 39 PRO HG2 H 2.174 0.040 2 408 344 39 PRO HG3 H 2.058 0.040 2 409 344 39 PRO HD2 H 3.766 0.040 2 410 344 39 PRO HD3 H 3.734 0.040 2 411 344 39 PRO C C 178.28 0.400 1 412 344 39 PRO CA C 65.382 0.400 1 413 344 39 PRO CB C 31.493 0.003 1 414 344 39 PRO CG C 27.63 0.005 1 415 344 39 PRO CD C 50.216 0.001 1 416 345 40 GLU H H 8.81 0.040 1 417 345 40 GLU HA H 4.111 0.040 1 418 345 40 GLU HB2 H 2.07 0.040 2 419 345 40 GLU HB3 H 2.07 0.040 2 420 345 40 GLU HG2 H 2.366 0.040 2 421 345 40 GLU HG3 H 2.366 0.040 2 422 345 40 GLU C C 178.144 0.400 1 423 345 40 GLU CA C 59.592 0.400 1 424 345 40 GLU CB C 28.923 0.400 1 425 345 40 GLU CG C 36.258 0.400 1 426 345 40 GLU N N 117.313 0.400 1 427 346 41 ALA H H 7.854 0.040 1 428 346 41 ALA HA H 4.152 0.040 1 429 346 41 ALA HB H 1.521 0.040 1 430 346 41 ALA C C 179.384 0.400 1 431 346 41 ALA CA C 54.977 0.400 1 432 346 41 ALA CB C 18.48 0.400 1 433 346 41 ALA N N 121.742 0.400 1 434 347 42 LEU H H 7.731 0.040 1 435 347 42 LEU HA H 3.829 0.040 1 436 347 42 LEU HB2 H 1.494 0.040 2 437 347 42 LEU HB3 H 2.016 0.040 2 438 347 42 LEU HG H 1.962 0.040 1 439 347 42 LEU HD1 H 0.965 0.040 2 440 347 42 LEU HD2 H 0.929 0.040 2 441 347 42 LEU C C 178.654 0.400 1 442 347 42 LEU CA C 58.166 0.400 1 443 347 42 LEU CB C 41.714 0.005 1 444 347 42 LEU CG C 27.022 0.400 1 445 347 42 LEU CD1 C 22.921 0.400 2 446 347 42 LEU CD2 C 24.986 0.400 2 447 347 42 LEU N N 118.053 0.400 1 448 348 43 GLN H H 8.07 0.040 1 449 348 43 GLN HA H 4.026 0.040 1 450 348 43 GLN HB2 H 2.195 0.040 2 451 348 43 GLN HB3 H 2.195 0.040 2 452 348 43 GLN HG2 H 2.502 0.040 2 453 348 43 GLN HG3 H 2.393 0.040 2 454 348 43 GLN C C 178.586 0.400 1 455 348 43 GLN CA C 59.631 0.400 1 456 348 43 GLN CB C 28.347 0.400 1 457 348 43 GLN CG C 33.82 0.023 1 458 348 43 GLN N N 118.359 0.400 1 459 349 44 LYS H H 7.892 0.040 1 460 349 44 LYS HA H 4.13 0.040 1 461 349 44 LYS HB2 H 2.003 0.040 2 462 349 44 LYS HB3 H 2.003 0.040 2 463 349 44 LYS HG2 H 1.579 0.040 2 464 349 44 LYS HG3 H 1.579 0.040 2 465 349 44 LYS HD2 H 1.712 0.040 2 466 349 44 LYS HD3 H 1.712 0.040 2 467 349 44 LYS HE2 H 2.956 0.040 2 468 349 44 LYS HE3 H 2.956 0.040 2 469 349 44 LYS C C 178.331 0.400 1 470 349 44 LYS CA C 59.113 0.400 1 471 349 44 LYS CB C 31.832 0.400 1 472 349 44 LYS CG C 24.944 0.400 1 473 349 44 LYS CD C 28.398 0.400 1 474 349 44 LYS CE C 42.077 0.400 1 475 349 44 LYS N N 118.713 0.400 1 476 350 45 TRP H H 8.231 0.040 1 477 350 45 TRP HA H 4.265 0.040 1 478 350 45 TRP HB2 H 3.542 0.040 2 479 350 45 TRP HB3 H 3.321 0.040 2 480 350 45 TRP HD1 H 6.983 0.040 1 481 350 45 TRP HE1 H 9.741 0.040 1 482 350 45 TRP HE3 H 7.48 0.040 1 483 350 45 TRP HZ2 H 7.322 0.040 1 484 350 45 TRP HZ3 H 7.102 0.040 1 485 350 45 TRP C C 179.095 0.400 1 486 350 45 TRP CA C 61.446 0.400 1 487 350 45 TRP CB C 29.068 0.400 1 488 350 45 TRP CD1 C 125.545 0.400 1 489 350 45 TRP CE3 C 120.369 0.400 1 490 350 45 TRP CZ2 C 113.994 0.400 1 491 350 45 TRP CZ3 C 123.554 0.400 1 492 350 45 TRP N N 120.914 0.400 1 493 350 45 TRP NE1 N 126.903 0.400 1 494 351 46 LEU H H 8.763 0.040 1 495 351 46 LEU HA H 4.191 0.040 1 496 351 46 LEU HB2 H 1.84 0.040 2 497 351 46 LEU HB3 H 1.686 0.040 2 498 351 46 LEU HD1 H 0.938 0.040 2 499 351 46 LEU HD2 H 0.863 0.040 2 500 351 46 LEU C C 178.484 0.400 1 501 351 46 LEU CA C 57.888 0.400 1 502 351 46 LEU CB C 41.629 0.400 1 503 351 46 LEU CD1 C 23.721 0.400 2 504 351 46 LEU CD2 C 23.951 0.400 2 505 351 46 LEU N N 120.893 0.400 1 506 352 47 GLN H H 8.027 0.040 1 507 352 47 GLN HA H 4.035 0.040 1 508 352 47 GLN HB2 H 2.321 0.040 2 509 352 47 GLN HB3 H 2.217 0.040 2 510 352 47 GLN HG2 H 2.595 0.040 2 511 352 47 GLN HG3 H 2.595 0.040 2 512 352 47 GLN C C 178.603 0.400 1 513 352 47 GLN CA C 59.397 0.400 1 514 352 47 GLN CB C 28.288 0.400 1 515 352 47 GLN CG C 33.781 0.400 1 516 352 47 GLN N N 116.806 0.400 1 517 353 48 LEU H H 8.329 0.040 1 518 353 48 LEU HA H 4.118 0.040 1 519 353 48 LEU HB2 H 1.649 0.040 2 520 353 48 LEU HB3 H 1.758 0.040 2 521 353 48 LEU HD1 H 0.863 0.040 2 522 353 48 LEU HD2 H 0.833 0.040 2 523 353 48 LEU C C 178.654 0.400 1 524 353 48 LEU CA C 58.294 0.400 1 525 353 48 LEU CB C 42.009 0.001 1 526 353 48 LEU CD1 C 23.787 0.400 2 527 353 48 LEU CD2 C 24.063 0.400 2 528 353 48 LEU N N 120.958 0.400 1 529 354 49 THR H H 8.176 0.040 1 530 354 49 THR HA H 3.629 0.040 1 531 354 49 THR HB H 3.867 0.040 1 532 354 49 THR HG2 H 0.702 0.040 1 533 354 49 THR C C 176.038 0.400 1 534 354 49 THR CA C 66.424 0.400 1 535 354 49 THR CB C 68.479 0.400 1 536 354 49 THR CG2 C 21.086 0.400 1 537 354 49 THR N N 111.769 0.400 1 538 355 50 HIS H H 8.091 0.040 1 539 355 50 HIS HA H 4.431 0.040 1 540 355 50 HIS HB2 H 3.403 0.040 2 541 355 50 HIS HB3 H 3.343 0.040 2 542 355 50 HIS HD2 H 7.3 0.040 1 543 355 50 HIS C C 178.586 0.400 1 544 355 50 HIS CA C 59.087 0.400 1 545 355 50 HIS CB C 27.969 0.003 1 546 355 50 HIS CD2 C 120.235 0.400 1 547 355 50 HIS N N 118.801 0.400 1 548 356 51 GLU H H 8.05 0.040 1 549 356 51 GLU HA H 3.984 0.040 1 550 356 51 GLU HB3 H 2.169 0.040 2 551 356 51 GLU HG2 H 2.433 0.040 2 552 356 51 GLU HG3 H 2.281 0.040 2 553 356 51 GLU C C 179.129 0.400 1 554 356 51 GLU CA C 59.448 0.400 1 555 356 51 GLU CB C 28.901 0.400 1 556 356 51 GLU CG C 36.232 0.400 1 557 356 51 GLU N N 119.019 0.400 1 558 357 52 VAL H H 8.196 0.040 1 559 357 52 VAL HA H 3.591 0.040 1 560 357 52 VAL HB H 2.119 0.040 1 561 357 52 VAL HG1 H 0.99 0.040 2 562 357 52 VAL HG2 H 0.876 0.040 2 563 357 52 VAL C C 177.516 0.400 1 564 357 52 VAL CA C 66.685 0.400 1 565 357 52 VAL CB C 31.526 0.400 1 566 357 52 VAL CG1 C 22.701 0.400 2 567 357 52 VAL CG2 C 21.1 0.400 2 568 357 52 VAL N N 119.455 0.400 1 569 358 53 GLU H H 8.002 0.040 1 570 358 53 GLU HA H 4.106 0.040 1 571 358 53 GLU HB2 H 2.179 0.040 2 572 358 53 GLU HB3 H 2.179 0.040 2 573 358 53 GLU HG2 H 2.449 0.040 2 574 358 53 GLU HG3 H 2.288 0.040 2 575 358 53 GLU C C 178.263 0.400 1 576 358 53 GLU CA C 59.453 0.400 1 577 358 53 GLU CB C 29.347 0.400 1 578 358 53 GLU CG C 36.151 0.003 1 579 358 53 GLU N N 119.514 0.400 1 580 359 54 VAL H H 8.071 0.040 1 581 359 54 VAL HA H 3.694 0.040 1 582 359 54 VAL HB H 2.111 0.040 1 583 359 54 VAL HG1 H 0.839 0.040 2 584 359 54 VAL HG2 H 0.947 0.040 2 585 359 54 VAL C C 177.04 0.400 1 586 359 54 VAL CA C 66.626 0.400 1 587 359 54 VAL CB C 31.684 0.400 1 588 359 54 VAL CG1 C 22.297 0.400 2 589 359 54 VAL CG2 C 21.1 0.400 2 590 359 54 VAL N N 118.478 0.400 1 591 360 55 GLN H H 8.042 0.040 1 592 360 55 GLN HA H 4.205 0.040 1 593 360 55 GLN HB2 H 2.209 0.040 2 594 360 55 GLN HB3 H 2.209 0.040 2 595 360 55 GLN HG2 H 2.504 0.040 2 596 360 55 GLN HG3 H 2.504 0.040 2 597 360 55 GLN C C 178.331 0.400 1 598 360 55 GLN CA C 58.545 0.400 1 599 360 55 GLN CB C 28.031 0.400 1 600 360 55 GLN CG C 33.43 0.400 1 601 360 55 GLN N N 119.545 0.400 1 602 361 56 TYR H H 8.71 0.040 1 603 361 56 TYR HA H 4.145 0.040 1 604 361 56 TYR HB2 H 3.167 0.040 2 605 361 56 TYR HB3 H 3.048 0.040 2 606 361 56 TYR HD1 H 6.887 0.040 3 607 361 56 TYR HE2 H 6.701 0.040 3 608 361 56 TYR C C 177.176 0.400 1 609 361 56 TYR CA C 61.552 0.400 1 610 361 56 TYR CB C 38.384 0.006 1 611 361 56 TYR CD1 C 132.582 0.400 3 612 361 56 TYR CE2 C 118.111 0.400 3 613 361 56 TYR N N 120.168 0.400 1 614 362 57 TYR H H 8.433 0.040 1 615 362 57 TYR HA H 4.028 0.040 1 616 362 57 TYR HB2 H 3.174 0.040 2 617 362 57 TYR HB3 H 3.2 0.040 2 618 362 57 TYR HD1 H 7.222 0.040 3 619 362 57 TYR HE2 H 6.877 0.040 3 620 362 57 TYR C C 177.686 0.400 1 621 362 57 TYR CA C 61.787 0.400 1 622 362 57 TYR CB C 37.755 0.012 1 623 362 57 TYR CD1 C 133.244 0.400 3 624 362 57 TYR CE2 C 117.183 0.400 3 625 362 57 TYR N N 118.639 0.400 1 626 363 58 ASN H H 8.311 0.040 1 627 363 58 ASN HA H 4.398 0.040 1 628 363 58 ASN HB2 H 3.016 0.040 2 629 363 58 ASN HB3 H 2.788 0.040 2 630 363 58 ASN C C 177.94 0.400 1 631 363 58 ASN CA C 56.601 0.400 1 632 363 58 ASN CB C 38.384 0.006 1 633 363 58 ASN N N 117.878 0.400 1 634 364 59 ILE H H 8.189 0.040 1 635 364 59 ILE HA H 3.774 0.040 1 636 364 59 ILE HB H 1.935 0.040 1 637 364 59 ILE HG12 H 1.195 0.040 2 638 364 59 ILE HG13 H 1.182 0.040 2 639 364 59 ILE HG2 H 0.895 0.040 1 640 364 59 ILE HD1 H 0.856 0.040 1 641 364 59 ILE C C 178.212 0.400 1 642 364 59 ILE CA C 64.769 0.400 1 643 364 59 ILE CB C 37.884 0.400 1 644 364 59 ILE CG1 C 29.014 0.001 1 645 364 59 ILE CG2 C 17.18 0.400 1 646 364 59 ILE CD1 C 13.074 0.400 1 647 364 59 ILE N N 121.461 0.400 1 648 365 60 LYS H H 8.1 0.040 1 649 365 60 LYS HA H 3.913 0.040 1 650 365 60 LYS HB2 H 2.002 0.040 2 651 365 60 LYS HB3 H 2.002 0.040 2 652 365 60 LYS HG2 H 1.255 0.040 2 653 365 60 LYS HG3 H 1.203 0.040 2 654 365 60 LYS HD2 H 1.52 0.040 2 655 365 60 LYS HD3 H 1.52 0.040 2 656 365 60 LYS HE2 H 2.98 0.040 2 657 365 60 LYS HE3 H 2.799 0.040 2 658 365 60 LYS C C 179.401 0.400 1 659 365 60 LYS CA C 59.156 0.400 1 660 365 60 LYS CB C 31.694 0.400 1 661 365 60 LYS CG C 24.464 0.400 1 662 365 60 LYS CD C 28.658 0.400 1 663 365 60 LYS CE C 41.956 0.002 1 664 365 60 LYS N N 120.817 0.400 1 665 366 61 LYS H H 8.317 0.040 1 666 366 61 LYS HA H 3.956 0.040 1 667 366 61 LYS HB2 H 1.836 0.040 2 668 366 61 LYS HB3 H 1.718 0.040 2 669 366 61 LYS HG2 H 1.395 0.040 2 670 366 61 LYS HG3 H 1.332 0.040 2 671 366 61 LYS HD2 H 1.662 0.040 2 672 366 61 LYS HD3 H 1.641 0.040 2 673 366 61 LYS HE2 H 2.906 0.040 2 674 366 61 LYS HE3 H 2.906 0.040 2 675 366 61 LYS CA C 59.319 0.400 1 676 366 61 LYS CB C 32.315 0.400 1 677 366 61 LYS CG C 24.64 0.400 1 678 366 61 LYS CD C 29.424 0.400 1 679 366 61 LYS CE C 41.979 0.400 1 680 366 61 LYS N N 120.285 0.400 1 681 367 62 GLN HA H 4.13 0.040 1 682 367 62 GLN HB2 H 2.19 0.040 2 683 367 62 GLN HB3 H 2.19 0.040 2 684 367 62 GLN HG2 H 2.583 0.040 2 685 367 62 GLN HG3 H 2.416 0.040 2 686 367 62 GLN C C 178.586 0.400 1 687 367 62 GLN CA C 58.629 0.400 1 688 367 62 GLN CB C 28.663 0.400 1 689 367 62 GLN CG C 34.249 0.008 1 690 368 63 ASN H H 8.286 0.040 1 691 368 63 ASN HA H 4.523 0.040 1 692 368 63 ASN HB2 H 2.934 0.040 2 693 368 63 ASN HB3 H 2.81 0.040 2 694 368 63 ASN C C 177.125 0.400 1 695 368 63 ASN CA C 55.845 0.400 1 696 368 63 ASN CB C 38.525 0.018 1 697 368 63 ASN N N 117.903 0.400 1 698 369 64 ALA H H 8.127 0.040 1 699 369 64 ALA HA H 4.174 0.040 1 700 369 64 ALA HB H 1.54 0.040 1 701 369 64 ALA C C 179.69 0.400 1 702 369 64 ALA CA C 55.001 0.400 1 703 369 64 ALA CB C 18.062 0.400 1 704 369 64 ALA N N 123.422 0.400 1 705 370 65 GLU H H 8.267 0.040 1 706 370 65 GLU HA H 4.035 0.040 1 707 370 65 GLU HB2 H 2.176 0.040 2 708 370 65 GLU HB3 H 2.126 0.040 2 709 370 65 GLU HG2 H 2.509 0.040 2 710 370 65 GLU HG3 H 2.271 0.040 2 711 370 65 GLU C C 178.535 0.400 1 712 370 65 GLU CA C 59.314 0.400 1 713 370 65 GLU CB C 29.254 0.400 1 714 370 65 GLU CG C 36.364 0.005 1 715 370 65 GLU N N 117.752 0.400 1 716 371 66 LYS H H 7.961 0.040 1 717 371 66 LYS HA H 4.094 0.040 1 718 371 66 LYS HB2 H 1.983 0.040 2 719 371 66 LYS HB3 H 1.983 0.040 2 720 371 66 LYS HG2 H 1.612 0.040 2 721 371 66 LYS HG3 H 1.494 0.040 2 722 371 66 LYS HD2 H 1.735 0.040 2 723 371 66 LYS HD3 H 1.654 0.040 2 724 371 66 LYS HE2 H 2.979 0.040 2 725 371 66 LYS HE3 H 2.979 0.040 2 726 371 66 LYS C C 178.246 0.400 1 727 371 66 LYS CA C 59.319 0.400 1 728 371 66 LYS CB C 32.321 0.400 1 729 371 66 LYS CG C 25.097 0.008 1 730 371 66 LYS CD C 28.971 0.074 1 731 371 66 LYS CE C 41.916 0.400 1 732 371 66 LYS N N 118.542 0.400 1 733 372 67 GLN H H 7.913 0.040 1 734 372 67 GLN HA H 4.078 0.040 1 735 372 67 GLN HB2 H 2.204 0.040 2 736 372 67 GLN HB3 H 2.204 0.040 2 737 372 67 GLN HG2 H 2.518 0.040 2 738 372 67 GLN HG3 H 2.431 0.040 2 739 372 67 GLN C C 178.314 0.400 1 740 372 67 GLN CA C 58.522 0.400 1 741 372 67 GLN CB C 28.409 0.400 1 742 372 67 GLN CG C 34.035 0.019 1 743 372 67 GLN N N 116.974 0.400 1 744 373 68 LEU H H 7.94 0.040 1 745 373 68 LEU HA H 4.135 0.040 1 746 373 68 LEU HB2 H 1.692 0.040 2 747 373 68 LEU HB3 H 1.857 0.040 2 748 373 68 LEU HG H 1.769 0.040 1 749 373 68 LEU HD1 H 0.906 0.040 2 750 373 68 LEU HD2 H 0.957 0.040 2 751 373 68 LEU C C 178.569 0.400 1 752 373 68 LEU CA C 57.501 0.400 1 753 373 68 LEU CB C 41.795 0.001 1 754 373 68 LEU CG C 26.945 0.400 1 755 373 68 LEU CD1 C 23.477 0.400 2 756 373 68 LEU CD2 C 24.643 0.400 2 757 373 68 LEU N N 120.206 0.400 1 758 374 69 LEU H H 7.912 0.040 1 759 374 69 LEU HA H 4.085 0.040 1 760 374 69 LEU HB2 H 1.691 0.040 2 761 374 69 LEU HB3 H 1.869 0.040 2 762 374 69 LEU HG H 1.804 0.040 1 763 374 69 LEU HD1 H 0.942 0.040 2 764 374 69 LEU HD2 H 0.911 0.040 2 765 374 69 LEU C C 179.197 0.400 1 766 374 69 LEU CA C 57.659 0.400 1 767 374 69 LEU CB C 41.743 0.002 1 768 374 69 LEU CG C 26.86 0.400 1 769 374 69 LEU CD1 C 24.419 0.400 2 770 374 69 LEU CD2 C 23.261 0.400 2 771 374 69 LEU N N 119.726 0.400 1 772 375 70 VAL H H 7.951 0.040 1 773 375 70 VAL HA H 3.84 0.040 1 774 375 70 VAL HB H 2.196 0.040 1 775 375 70 VAL HG1 H 1.085 0.040 2 776 375 70 VAL HG2 H 0.993 0.040 2 777 375 70 VAL C C 178.331 0.400 1 778 375 70 VAL CA C 65.312 0.400 1 779 375 70 VAL CB C 31.917 0.400 1 780 375 70 VAL CG1 C 21.901 0.400 2 781 375 70 VAL CG2 C 21.019 0.400 2 782 375 70 VAL N N 118.393 0.400 1 783 376 71 ALA H H 7.987 0.040 1 784 376 71 ALA HA H 4.227 0.040 1 785 376 71 ALA HB H 1.539 0.040 1 786 376 71 ALA C C 179.605 0.400 1 787 376 71 ALA CA C 54.242 0.400 1 788 376 71 ALA CB C 18.281 0.400 1 789 376 71 ALA N N 123.662 0.400 1 790 377 72 LYS H H 8.257 0.040 1 791 377 72 LYS HA H 4.144 0.040 1 792 377 72 LYS HB2 H 1.984 0.040 2 793 377 72 LYS HB3 H 1.984 0.040 2 794 377 72 LYS HG2 H 1.583 0.040 2 795 377 72 LYS HG3 H 1.477 0.040 2 796 377 72 LYS HD2 H 1.718 0.040 2 797 377 72 LYS HE2 H 2.99 0.040 2 798 377 72 LYS HE3 H 2.99 0.040 2 799 377 72 LYS C C 178.314 0.400 1 800 377 72 LYS CA C 58.634 0.400 1 801 377 72 LYS CB C 32.704 0.400 1 802 377 72 LYS CG C 24.876 0.002 1 803 377 72 LYS CD C 29.151 0.400 1 804 377 72 LYS CE C 41.922 0.400 1 805 377 72 LYS N N 119.027 0.400 1 806 378 73 GLU H H 8.303 0.040 1 807 378 73 GLU HA H 4.139 0.040 1 808 378 73 GLU HB2 H 2.143 0.040 2 809 378 73 GLU HB3 H 2.143 0.040 2 810 378 73 GLU HG2 H 2.421 0.040 2 811 378 73 GLU HG3 H 2.277 0.040 2 812 378 73 GLU C C 178.637 0.400 1 813 378 73 GLU CA C 58.573 0.400 1 814 378 73 GLU CB C 29.501 0.400 1 815 378 73 GLU CG C 36.056 0.002 1 816 378 73 GLU N N 119.232 0.400 1 817 379 74 GLY H H 8.283 0.040 1 818 379 74 GLY HA2 H 3.938 0.040 2 819 379 74 GLY HA3 H 3.938 0.040 2 820 379 74 GLY C C 175.189 0.400 1 821 379 74 GLY CA C 46.39 0.400 1 822 379 74 GLY N N 107.435 0.400 1 823 380 75 ALA H H 8.035 0.040 1 824 380 75 ALA HA H 4.225 0.040 1 825 380 75 ALA HB H 1.52 0.040 1 826 380 75 ALA C C 179.197 0.400 1 827 380 75 ALA CA C 54.058 0.400 1 828 380 75 ALA CB C 18.53 0.400 1 829 380 75 ALA N N 123.157 0.400 1 830 381 76 GLU H H 8.147 0.040 1 831 381 76 GLU HA H 4.176 0.040 1 832 381 76 GLU HB2 H 2.129 0.040 2 833 381 76 GLU HB3 H 2.129 0.040 2 834 381 76 GLU HG2 H 2.419 0.040 2 835 381 76 GLU HG3 H 2.341 0.040 2 836 381 76 GLU C C 177.821 0.400 1 837 381 76 GLU CA C 58.066 0.400 1 838 381 76 GLU CB C 29.613 0.400 1 839 381 76 GLU CG C 36.158 0.001 1 840 381 76 GLU N N 117.199 0.400 1 841 382 77 LYS H H 7.91 0.040 1 842 382 77 LYS HA H 4.192 0.040 1 843 382 77 LYS HB2 H 1.938 0.040 2 844 382 77 LYS HB3 H 1.938 0.040 2 845 382 77 LYS HG2 H 1.612 0.040 2 846 382 77 LYS HG3 H 1.496 0.040 2 847 382 77 LYS HD2 H 1.725 0.040 2 848 382 77 LYS HD3 H 1.725 0.040 2 849 382 77 LYS HE2 H 3.005 0.040 2 850 382 77 LYS HE3 H 3.005 0.040 2 851 382 77 LYS C C 177.686 0.400 1 852 382 77 LYS CA C 58.066 0.400 1 853 382 77 LYS CB C 32.605 0.400 1 854 382 77 LYS CG C 25.185 0.400 1 855 382 77 LYS CD C 28.982 0.400 1 856 382 77 LYS CE C 42.159 0.400 1 857 382 77 LYS N N 118.829 0.400 1 858 383 78 ILE H H 7.627 0.040 1 859 383 78 ILE HA H 4.087 0.040 1 860 383 78 ILE HB H 1.976 0.040 1 861 383 78 ILE HG12 H 1.56 0.040 2 862 383 78 ILE HG13 H 1.277 0.040 2 863 383 78 ILE HG2 H 0.946 0.040 1 864 383 78 ILE HD1 H 0.893 0.040 1 865 383 78 ILE C C 176.616 0.400 1 866 383 78 ILE CA C 62.106 0.400 1 867 383 78 ILE CB C 38.325 0.400 1 868 383 78 ILE CG1 C 27.736 0.01 1 869 383 78 ILE CG2 C 17.294 0.400 1 870 383 78 ILE CD1 C 12.769 0.400 1 871 383 78 ILE N N 117.65 0.400 1 872 384 79 LYS H H 7.88 0.040 1 873 384 79 LYS HA H 4.263 0.040 1 874 384 79 LYS HB2 H 1.903 0.040 2 875 384 79 LYS HB3 H 1.841 0.040 2 876 384 79 LYS HG2 H 1.563 0.040 2 877 384 79 LYS HG3 H 1.478 0.040 2 878 384 79 LYS HD2 H 1.713 0.040 2 879 384 79 LYS HD3 H 1.713 0.040 2 880 384 79 LYS HE2 H 2.96 0.040 2 881 384 79 LYS HE3 H 2.96 0.040 2 882 384 79 LYS C C 176.565 0.400 1 883 384 79 LYS CA C 56.919 0.400 1 884 384 79 LYS CB C 32.8 0.001 1 885 384 79 LYS CG C 24.792 0.002 1 886 384 79 LYS CD C 28.877 0.400 1 887 384 79 LYS CE C 42.096 0.400 1 888 384 79 LYS N N 122.04 0.400 1 889 385 80 LYS H H 7.927 0.040 1 890 385 80 LYS HA H 4.334 0.040 1 891 385 80 LYS HB2 H 1.908 0.040 2 892 385 80 LYS HB3 H 1.819 0.040 2 893 385 80 LYS HG2 H 1.485 0.040 2 894 385 80 LYS HG3 H 1.485 0.040 2 895 385 80 LYS HD2 H 1.715 0.040 2 896 385 80 LYS HD3 H 1.715 0.040 2 897 385 80 LYS HE2 H 3.005 0.040 2 898 385 80 LYS HE3 H 3.005 0.040 2 899 385 80 LYS C C 176.106 0.400 1 900 385 80 LYS CA C 56.351 0.400 1 901 385 80 LYS CB C 33.068 0.400 1 902 385 80 LYS CG C 24.694 0.400 1 903 385 80 LYS CD C 28.81 0.400 1 904 385 80 LYS CE C 42.091 0.400 1 905 385 80 LYS N N 120.437 0.400 1 906 386 81 LYS H H 8.085 0.040 1 907 386 81 LYS HA H 4.327 0.040 1 908 386 81 LYS HB2 H 1.912 0.040 2 909 386 81 LYS HB3 H 1.824 0.040 2 910 386 81 LYS HG2 H 1.485 0.040 2 911 386 81 LYS HG3 H 1.485 0.040 2 912 386 81 LYS HD2 H 1.713 0.040 2 913 386 81 LYS HD3 H 1.713 0.040 2 914 386 81 LYS HE2 H 3.005 0.040 2 915 386 81 LYS HE3 H 3.005 0.040 2 916 386 81 LYS C C 175.325 0.400 1 917 386 81 LYS CA C 56.646 0.400 1 918 386 81 LYS CB C 33.002 0.005 1 919 386 81 LYS CG C 24.64 0.400 1 920 386 81 LYS CD C 28.845 0.400 1 921 386 81 LYS CE C 42.056 0.400 1 922 386 81 LYS N N 122.228 0.400 1 923 387 82 ARG H H 7.831 0.040 1 924 387 82 ARG HA H 4.212 0.040 1 925 387 82 ARG HB2 H 1.878 0.040 2 926 387 82 ARG HB3 H 1.756 0.040 2 927 387 82 ARG HD2 H 3.026 0.040 2 928 387 82 ARG HD3 H 3.026 0.040 2 929 387 82 ARG CA C 57.459 0.400 1 930 387 82 ARG CB C 31.66 0.002 1 931 387 82 ARG CD C 42.119 0.400 1 932 387 82 ARG N N 126.926 0.400 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_4 $sample_5 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Orai1_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 -1 1 GLY HA2 H 3.96 0.040 1 2 -1 1 GLY HA3 H 3.863 0.040 2 3 -1 1 GLY H H 8.47 0.040 1 4 -1 1 GLY CA C 43.499 0.400 1 5 -1 1 GLY N N 123.293 0.400 1 6 0 2 SER H H 8.105 0.040 1 7 0 2 SER HA H 4.501 0.040 1 8 0 2 SER HB2 H 3.949 0.040 2 9 0 2 SER HB3 H 3.866 0.040 2 10 0 2 SER CA C 58.535 0.400 1 11 0 2 SER CB C 63.641 0.400 1 12 0 2 SER N N 116.727 0.400 1 13 272 3 GLU H H 9.072 0.040 1 14 272 3 GLU HA H 4.238 0.040 1 15 272 3 GLU HB2 H 2.062 0.040 2 16 272 3 GLU HB3 H 1.983 0.040 2 17 272 3 GLU HG2 H 2.322 0.040 2 18 272 3 GLU HG3 H 2.294 0.040 2 19 272 3 GLU CA C 58.133 0.400 1 20 272 3 GLU CB C 29.063 0.006 1 21 272 3 GLU CG C 35.995 0.004 1 22 272 3 GLU N N 123.183 0.400 1 23 273 4 LEU H H 8.146 0.040 1 24 273 4 LEU HA H 4.275 0.040 1 25 273 4 LEU HB2 H 1.684 0.040 2 26 273 4 LEU HB3 H 1.582 0.040 2 27 273 4 LEU HG H 1.615 0.040 1 28 273 4 LEU HD1 H 0.866 0.040 2 29 273 4 LEU HD2 H 0.828 0.040 2 30 273 4 LEU CA C 57.025 0.400 1 31 273 4 LEU CB C 41.732 0.003 1 32 273 4 LEU CG C 27.41 0.400 1 33 273 4 LEU CD1 C 24.045 0.400 2 34 273 4 LEU CD2 C 23.626 0.400 2 35 273 4 LEU N N 120.589 0.400 1 36 274 5 ASN H H 8.061 0.040 1 37 274 5 ASN HA H 4.65 0.040 1 38 274 5 ASN HB2 H 2.846 0.040 2 39 274 5 ASN HB3 H 2.827 0.040 2 40 274 5 ASN HD21 H 6.815 0.040 2 41 274 5 ASN HD22 H 7.621 0.040 2 42 274 5 ASN CA C 55.686 0.400 1 43 274 5 ASN CB C 38.359 0.004 1 44 274 5 ASN N N 117.793 0.400 1 45 274 5 ASN ND2 N 111.579 0.400 1 46 275 6 GLU H H 8.376 0.040 1 47 275 6 GLU HA H 4.13 0.040 1 48 275 6 GLU HB2 H 2.075 0.040 2 49 275 6 GLU HB3 H 2.049 0.040 2 50 275 6 GLU HG2 H 2.333 0.040 2 51 275 6 GLU HG3 H 2.307 0.040 2 52 275 6 GLU CA C 58.685 0.400 1 53 275 6 GLU CB C 29.149 0.001 1 54 275 6 GLU CG C 35.838 0.400 1 55 275 6 GLU N N 120.251 0.400 1 56 276 7 LEU H H 7.925 0.040 1 57 276 7 LEU HA H 4.205 0.040 1 58 276 7 LEU HB2 H 1.745 0.040 2 59 276 7 LEU HB3 H 1.687 0.040 2 60 276 7 LEU HG H 1.668 0.040 1 61 276 7 LEU HD1 H 0.903 0.040 2 62 276 7 LEU HD2 H 0.844 0.040 2 63 276 7 LEU CA C 57.301 0.400 1 64 276 7 LEU CB C 41.658 0.003 1 65 276 7 LEU CG C 26.963 0.400 1 66 276 7 LEU CD1 C 24.257 0.400 2 67 276 7 LEU CD2 C 23.295 0.400 2 68 276 7 LEU N N 120.015 0.400 1 69 277 8 ALA H H 7.981 0.040 1 70 277 8 ALA HA H 4.098 0.040 1 71 277 8 ALA HB H 1.473 0.040 1 72 277 8 ALA CA C 54.702 0.400 1 73 277 8 ALA CB C 17.78 0.400 1 74 277 8 ALA N N 121.198 0.400 1 75 278 9 GLU H H 8.004 0.040 1 76 278 9 GLU HA H 4.1 0.040 1 77 278 9 GLU HB2 H 2.078 0.040 2 78 278 9 GLU HB3 H 2.052 0.040 2 79 278 9 GLU HG2 H 2.3 0.040 2 80 278 9 GLU HG3 H 2.286 0.040 2 81 278 9 GLU CA C 58.743 0.400 1 82 278 9 GLU CB C 29.268 0.400 1 83 278 9 GLU CG C 35.363 0.400 1 84 278 9 GLU N N 117.675 0.400 1 85 279 10 PHE H H 7.846 0.040 1 86 279 10 PHE HA H 4.283 0.040 1 87 279 10 PHE HB2 H 3.196 0.040 2 88 279 10 PHE HB3 H 3.196 0.040 2 89 279 10 PHE CA C 60.562 0.400 1 90 279 10 PHE CB C 38.731 0.400 1 91 279 10 PHE N N 117.667 0.400 1 92 280 11 ALA H H 8.331 0.040 1 93 280 11 ALA HA H 3.994 0.040 1 94 280 11 ALA HB H 1.468 0.040 1 95 280 11 ALA CA C 54.755 0.400 1 96 280 11 ALA CB C 17.979 0.400 1 97 280 11 ALA N N 121.423 0.400 1 98 281 12 ARG H H 8.094 0.040 1 99 281 12 ARG HA H 4.24 0.040 1 100 281 12 ARG HB2 H 1.863 0.040 2 101 281 12 ARG HB3 H 1.774 0.040 2 102 281 12 ARG HG2 H 1.705 0.040 2 103 281 12 ARG HG3 H 1.632 0.040 2 104 281 12 ARG HD2 H 3.207 0.040 2 105 281 12 ARG HD3 H 3.169 0.040 2 106 281 12 ARG CA C 56.264 0.400 1 107 281 12 ARG CB C 32.977 0.400 1 108 281 12 ARG CG C 26.712 0.005 1 109 281 12 ARG CD C 43.288 0.002 1 110 281 12 ARG N N 119.833 0.400 1 111 282 13 LEU H H 7.899 0.040 1 112 282 13 LEU HA H 4.089 0.040 1 113 282 13 LEU HB2 H 1.689 0.040 2 114 282 13 LEU HB3 H 1.641 0.040 2 115 282 13 LEU HG H 1.602 0.040 1 116 282 13 LEU HD1 H 0.893 0.040 2 117 282 13 LEU HD2 H 0.815 0.040 2 118 282 13 LEU CA C 57.296 0.400 1 119 282 13 LEU CB C 41.592 0.400 1 120 282 13 LEU CG C 27.193 0.400 1 121 282 13 LEU CD1 C 24.467 0.400 2 122 282 13 LEU CD2 C 24.849 0.400 2 123 282 13 LEU N N 120.823 0.400 1 124 283 14 GLN H H 8.103 0.040 1 125 283 14 GLN HA H 3.855 0.040 1 126 283 14 GLN HB2 H 2.004 0.040 2 127 283 14 GLN HB3 H 1.931 0.040 2 128 283 14 GLN HG2 H 2.162 0.040 2 129 283 14 GLN HG3 H 2.138 0.040 2 130 283 14 GLN HE21 H 6.478 0.040 2 131 283 14 GLN HE22 H 6.932 0.040 2 132 283 14 GLN CA C 58.07 0.400 1 133 283 14 GLN CB C 28.357 0.003 1 134 283 14 GLN CG C 33.601 0.400 1 135 283 14 GLN N N 117.584 0.400 1 136 283 14 GLN NE2 N 111.07 0.400 1 137 284 15 ASP H H 7.911 0.040 1 138 284 15 ASP HA H 4.479 0.040 1 139 284 15 ASP HB2 H 2.768 0.040 2 140 284 15 ASP HB3 H 2.726 0.040 2 141 284 15 ASP CA C 56.389 0.400 1 142 284 15 ASP CB C 41.154 0.004 1 143 284 15 ASP N N 118.291 0.400 1 144 285 16 GLN H H 7.919 0.040 1 145 285 16 GLN HA H 3.855 0.040 1 146 285 16 GLN HB2 H 2.157 0.040 2 147 285 16 GLN HB3 H 2.143 0.040 2 148 285 16 GLN HG2 H 2.436 0.040 2 149 285 16 GLN HG3 H 2.372 0.040 2 150 285 16 GLN HE21 H 7.341 0.040 2 151 285 16 GLN HE22 H 6.675 0.040 2 152 285 16 GLN CA C 58.171 0.400 1 153 285 16 GLN CB C 28.789 0.001 1 154 285 16 GLN CG C 33.872 0.011 1 155 285 16 GLN N N 118.022 0.400 1 156 285 16 GLN NE2 N 110.641 0.400 1 157 286 17 LEU H H 8.047 0.040 1 158 286 17 LEU HA H 4.125 0.040 1 159 286 17 LEU HB2 H 1.726 0.040 2 160 286 17 LEU HB3 H 1.468 0.040 2 161 286 17 LEU HG H 1.763 0.040 1 162 286 17 LEU HD1 H 0.837 0.040 2 163 286 17 LEU HD2 H 0.799 0.040 2 164 286 17 LEU CA C 56.494 0.400 1 165 286 17 LEU CB C 41.89 0.004 1 166 286 17 LEU CG C 27.356 0.400 1 167 286 17 LEU CD1 C 23.454 0.400 2 168 286 17 LEU CD2 C 22.608 0.400 2 169 286 17 LEU N N 120.015 0.400 1 170 287 18 ASP H H 8.127 0.040 1 171 287 18 ASP HA H 4.515 0.040 1 172 287 18 ASP HB2 H 2.641 0.040 2 173 287 18 ASP HB3 H 2.63 0.040 2 174 287 18 ASP CA C 54.838 0.400 1 175 287 18 ASP CB C 40.727 0.400 1 176 287 18 ASP N N 118.603 0.400 1 177 288 19 HIS H H 8.009 0.040 1 178 288 19 HIS HA H 4.648 0.040 1 179 288 19 HIS HB2 H 3.115 0.040 2 180 288 19 HIS HB3 H 3.406 0.040 2 181 288 19 HIS CA C 55.868 0.400 1 182 288 19 HIS CB C 28.345 0.400 1 183 288 19 HIS N N 117.213 0.400 1 184 289 20 ARG H H 8.076 0.040 1 185 289 20 ARG HA H 4.137 0.040 1 186 289 20 ARG HB2 H 1.884 0.040 2 187 289 20 ARG HB3 H 1.846 0.040 2 188 289 20 ARG HG2 H 1.706 0.040 2 189 289 20 ARG HG3 H 1.633 0.040 2 190 289 20 ARG HD2 H 3.179 0.040 2 191 289 20 ARG HD3 H 3.179 0.040 2 192 289 20 ARG CA C 57.515 0.400 1 193 289 20 ARG CB C 30.564 0.400 1 194 289 20 ARG CG C 26.855 0.007 1 195 289 20 ARG CD C 43.176 0.400 1 196 289 20 ARG N N 120.724 0.400 1 197 290 21 GLY H H 8.362 0.040 1 198 290 21 GLY HA2 H 3.889 0.040 2 199 290 21 GLY HA3 H 3.998 0.040 2 200 290 21 GLY CA C 45.122 0.015 1 201 290 21 GLY N N 108.414 0.400 1 202 291 22 ASP H H 8.095 0.040 1 203 291 22 ASP HA H 4.57 0.040 1 204 291 22 ASP HB2 H 2.666 0.040 2 205 291 22 ASP HB3 H 2.634 0.040 2 206 291 22 ASP CA C 54.263 0.400 1 207 291 22 ASP CB C 40.917 0.004 1 208 291 22 ASP N N 120.002 0.400 1 209 292 23 HIS H H 7.821 0.040 1 210 292 23 HIS HA H 4.437 0.040 1 211 292 23 HIS HB2 H 3.242 0.040 2 212 292 23 HIS HB3 H 3.098 0.040 2 213 292 23 HIS CA C 56.824 0.400 1 214 292 23 HIS CB C 29.756 0.400 1 215 292 23 HIS N N 121.877 0.400 1 stop_ save_