data_50114 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Resonance assignment of human STIM1 CC1 fragment ; _BMRB_accession_number 50114 _BMRB_flat_file_name bmr50114.str _Entry_type original _Submission_date 2019-12-04 _Accession_date 2019-12-04 _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 Rathner Petr . . 2 Cerofolini Linda . . 3 Ravera Enrico . . 4 Luchinat Claudio . . 5 Romanin Christoph . . 6 Mueller Norbert . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 464 "13C chemical shifts" 340 "15N chemical shifts" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-08-31 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 50118 'human STIM1 CC1 R304W mutant' stop_ _Original_release_date 2019-12-04 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Coiled-coil interactions within the STIM1 CC1 subdomain modulate CRAC channel activation ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rathner Petr . . 2 Cerofolini Linda . . 3 Ravera Enrico . . 4 Luchinat Claudio . . 5 Romanin Christoph . . 6 Mueller Norbert . . 7 Fahrner Marc . . 8 Grabmayr Herwig . . 9 Horvath Ferdinand . . 10 Krobath Heinrich . . 11 Fragai Marco . . 12 Renger Thomas . . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name 'STIM1 CC1 wild-type' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'STIM1 CC1 wild-type' $entity_1 stop_ _System_molecular_weight 13892 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 115 _Mol_residue_sequence ; GSPEFNRYSKEHMKKMMKDL EGLHRAEQSLHDLQERLHKA QEEHRTVEVEKVHLEKKLRD EINLAKQEAQRLKELREGTE NERSRQKYAEEELEQVREAL RKAEKELESHSSWYA ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 PRO 4 GLU 5 PHE 6 ASN 7 ARG 8 TYR 9 SER 10 LYS 11 GLU 12 HIS 13 MET 14 LYS 15 LYS 16 MET 17 MET 18 LYS 19 ASP 20 LEU 21 GLU 22 GLY 23 LEU 24 HIS 25 ARG 26 ALA 27 GLU 28 GLN 29 SER 30 LEU 31 HIS 32 ASP 33 LEU 34 GLN 35 GLU 36 ARG 37 LEU 38 HIS 39 LYS 40 ALA 41 GLN 42 GLU 43 GLU 44 HIS 45 ARG 46 THR 47 VAL 48 GLU 49 VAL 50 GLU 51 LYS 52 VAL 53 HIS 54 LEU 55 GLU 56 LYS 57 LYS 58 LEU 59 ARG 60 ASP 61 GLU 62 ILE 63 ASN 64 LEU 65 ALA 66 LYS 67 GLN 68 GLU 69 ALA 70 GLN 71 ARG 72 LEU 73 LYS 74 GLU 75 LEU 76 ARG 77 GLU 78 GLY 79 THR 80 GLU 81 ASN 82 GLU 83 ARG 84 SER 85 ARG 86 GLN 87 LYS 88 TYR 89 ALA 90 GLU 91 GLU 92 GLU 93 LEU 94 GLU 95 GLN 96 VAL 97 ARG 98 GLU 99 ALA 100 LEU 101 ARG 102 LYS 103 ALA 104 GLU 105 LYS 106 GLU 107 LEU 108 GLU 109 SER 110 HIS 111 SER 112 SER 113 TRP 114 TYR 115 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli . plasmid 'pGEX 4T-1' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'pH 7.25' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling TRIS 20 mM 'natural abundance' SDS 7 mM '[U-99% 2H]' $entity_1 0.3 mM '[U-95% 13C; U-95% 15N]' H2O 10 '% w/v' '[U-99% 2H]' H2O 90 '% w/v' 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CARA _Version 1.8.4.2 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name TOPSPIN _Version 3.5,3.6 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength '950 MHz' _Details 'Bruker Avance 950 MHz' save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength '900 MHz' _Details 'Bruker Avance 900 MHz' save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength '700 MHz' _Details 'Bruker Avance III 700 MHz' save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance NEO' _Field_strength '700 MHz' _Details 'Bruker Avance NEO 700 MHz' 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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_CON_13 _Saveframe_category NMR_applied_experiment _Experiment_name CON _Sample_label $sample_1 save_ save_CBCACON_14 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACON _Sample_label $sample_1 save_ save_CANCO_15 _Saveframe_category NMR_applied_experiment _Experiment_name CANCO _Sample_label $sample_1 save_ save_CACO_16 _Saveframe_category NMR_applied_experiment _Experiment_name CACO _Sample_label $sample_1 save_ save_CBCACO_17 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACO _Sample_label $sample_1 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 7.25 . pH pressure 1 . atm temperature 310.15 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'All spectra were calibrated in CARA software by the "correction value" in ppm.' 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 _Correction_value na C 13 'methyl carbon' ppm 0 na indirect . . . 0.25145 2.7 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.00000 -0.026 na N 15 nitrogen ppm 0 na indirect . . . 0.10132 -0.012 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(COCA)CB' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D H(CCO)NH' '3D C(CO)NH' CON CBCACON CACO CBCACO stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'STIM1 CC1 wild-type' _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 6 6 ASN H H 8.501 0.020 1 2 6 6 ASN HA H 4.634 0.020 1 3 6 6 ASN HB2 H 2.761 0.020 1 4 6 6 ASN HB3 H 2.761 0.020 1 5 6 6 ASN HD21 H 6.892 0.020 1 6 6 6 ASN HD22 H 7.713 0.020 1 7 6 6 ASN C C 175.266 0.3 1 8 6 6 ASN CA C 53.727 0.3 1 9 6 6 ASN CB C 38.672 0.3 1 10 6 6 ASN N N 120.187 0.3 1 11 6 6 ASN ND2 N 112.383 0.3 1 12 7 7 ARG H H 8.102 0.020 1 13 7 7 ARG HA H 4.096 0.020 1 14 7 7 ARG HB2 H 1.981 0.020 1 15 7 7 ARG HB3 H 1.981 0.020 1 16 7 7 ARG C C 175.990 0.3 1 17 7 7 ARG CA C 57.363 0.3 1 18 7 7 ARG CB C 30.779 0.3 1 19 7 7 ARG N N 119.966 0.3 1 20 8 8 TYR H H 7.760 0.020 1 21 8 8 TYR HA H 4.663 0.020 1 22 8 8 TYR HB2 H 2.879 0.020 1 23 8 8 TYR HB3 H 2.879 0.020 1 24 8 8 TYR HD1 H 7.049 0.020 1 25 8 8 TYR HD2 H 7.049 0.020 1 26 8 8 TYR C C 174.806 0.3 1 27 8 8 TYR CA C 57.271 0.3 1 28 8 8 TYR CB C 39.011 0.3 1 29 8 8 TYR N N 117.900 0.3 1 30 9 9 SER H H 7.973 0.020 1 31 9 9 SER HA H 4.663 0.020 1 32 9 9 SER HB2 H 3.853 0.020 1 33 9 9 SER HB3 H 3.853 0.020 1 34 9 9 SER HG H 5.794 0.020 1 35 9 9 SER C C 175.107 0.3 1 36 9 9 SER CA C 59.330 0.3 1 37 9 9 SER CB C 63.848 0.3 1 38 9 9 SER N N 115.048 0.3 1 39 10 10 LYS H H 8.280 0.020 1 40 10 10 LYS C C 177.361 0.3 1 41 10 10 LYS CA C 58.211 0.3 1 42 10 10 LYS CB C 28.187 0.3 1 43 10 10 LYS N N 116.855 0.3 1 44 11 11 GLU H H 8.133 0.020 1 45 11 11 GLU C C 178.206 0.3 1 46 11 11 GLU CA C 58.862 0.3 1 47 11 11 GLU CB C 32.169 0.3 1 48 11 11 GLU N N 120.429 0.3 1 49 16 16 MET H H 7.918 0.020 1 50 16 16 MET HA H 4.165 0.020 1 51 16 16 MET HB2 H 2.162 0.020 1 52 16 16 MET HB3 H 2.162 0.020 1 53 16 16 MET HG2 H 2.505 0.020 1 54 16 16 MET HG3 H 2.505 0.020 1 55 16 16 MET C C 177.850 0.3 1 56 16 16 MET CA C 58.276 0.3 1 57 16 16 MET CB C 32.910 0.3 1 58 16 16 MET CG C 32.185 0.3 1 59 16 16 MET N N 117.941 0.3 1 60 17 17 MET H H 7.910 0.020 1 61 17 17 MET HA H 4.236 0.020 1 62 17 17 MET HB2 H 2.127 0.020 1 63 17 17 MET HB3 H 2.127 0.020 1 64 17 17 MET HG2 H 2.593 0.020 1 65 17 17 MET HG3 H 2.593 0.020 1 66 17 17 MET C C 177.517 0.3 1 67 17 17 MET CA C 57.638 0.3 1 68 17 17 MET CB C 32.816 0.3 1 69 17 17 MET CG C 32.539 0.3 1 70 17 17 MET N N 116.118 0.3 1 71 18 18 LYS H H 7.720 0.020 1 72 18 18 LYS HB2 H 1.954 0.020 1 73 18 18 LYS HB3 H 1.954 0.020 1 74 18 18 LYS C C 178.046 0.3 1 75 18 18 LYS CA C 58.105 0.3 1 76 18 18 LYS CB C 32.236 0.3 1 77 18 18 LYS N N 118.176 0.3 1 78 19 19 ASP H H 8.054 0.020 1 79 19 19 ASP HA H 4.644 0.020 1 80 19 19 ASP HB2 H 2.843 0.020 1 81 19 19 ASP HB3 H 2.843 0.020 1 82 19 19 ASP C C 177.167 0.3 1 83 19 19 ASP CA C 55.469 0.3 1 84 19 19 ASP CB C 40.514 0.3 1 85 19 19 ASP N N 119.192 0.3 1 86 20 20 LEU H H 7.855 0.020 1 87 20 20 LEU HA H 4.204 0.020 1 88 20 20 LEU HB2 H 1.869 0.020 1 89 20 20 LEU HB3 H 1.869 0.020 1 90 20 20 LEU HG H 1.840 0.020 1 91 20 20 LEU HD1 H 0.966 0.020 1 92 20 20 LEU HD2 H 0.966 0.020 1 93 20 20 LEU C C 177.837 0.3 1 94 20 20 LEU CA C 56.004 0.3 1 95 20 20 LEU CB C 41.569 0.3 1 96 20 20 LEU CG C 26.553 0.3 1 97 20 20 LEU CD1 C 24.346 0.3 1 98 20 20 LEU N N 120.807 0.3 1 99 21 21 GLU H H 8.226 0.020 1 100 21 21 GLU HA H 4.273 0.020 1 101 21 21 GLU HB2 H 2.185 0.020 1 102 21 21 GLU HB3 H 2.185 0.020 1 103 21 21 GLU C C 178.368 0.3 1 104 21 21 GLU CA C 58.593 0.3 1 105 21 21 GLU CB C 29.289 0.3 1 106 21 21 GLU N N 121.310 0.3 1 107 22 22 GLY H H 8.380 0.020 1 108 22 22 GLY HA2 H 3.926 0.020 1 109 22 22 GLY HA3 H 3.926 0.020 1 110 22 22 GLY C C 175.027 0.3 1 111 22 22 GLY CA C 46.328 0.3 1 112 22 22 GLY N N 106.974 0.3 1 113 23 23 LEU H H 7.696 0.020 1 114 23 23 LEU HA H 4.256 0.020 1 115 23 23 LEU HB2 H 1.632 0.020 1 116 23 23 LEU HB3 H 1.632 0.020 1 117 23 23 LEU HG H 1.786 0.020 1 118 23 23 LEU HD1 H 0.903 0.020 1 119 23 23 LEU HD2 H 0.903 0.020 1 120 23 23 LEU C C 177.804 0.3 1 121 23 23 LEU CA C 56.253 0.3 1 122 23 23 LEU CB C 41.591 0.3 1 123 23 23 LEU CG C 27.328 0.3 1 124 23 23 LEU CD1 C 24.196 0.3 1 125 23 23 LEU N N 120.269 0.3 1 126 24 24 HIS H H 8.078 0.020 1 127 24 24 HIS HA H 4.633 0.020 1 128 24 24 HIS HB2 H 3.347 0.020 1 129 24 24 HIS HB3 H 3.347 0.020 1 130 24 24 HIS HE2 H 9.264 0.020 1 131 24 24 HIS C C 176.313 0.3 1 132 24 24 HIS CA C 57.264 0.3 1 133 24 24 HIS CB C 28.439 0.3 1 134 24 24 HIS N N 117.102 0.3 1 135 25 25 ARG H H 8.212 0.020 1 136 25 25 ARG HA H 4.261 0.020 1 137 25 25 ARG HB2 H 1.957 0.020 1 138 25 25 ARG HB3 H 1.957 0.020 1 139 25 25 ARG C C 177.523 0.3 1 140 25 25 ARG CA C 57.888 0.3 1 141 25 25 ARG CB C 30.311 0.3 1 142 25 25 ARG N N 119.905 0.3 1 143 26 26 ALA H H 8.074 0.020 1 144 26 26 ALA HA H 4.251 0.020 1 145 26 26 ALA HB H 1.483 0.020 1 146 26 26 ALA C C 178.070 0.3 1 147 26 26 ALA CA C 54.105 0.3 1 148 26 26 ALA CB C 18.756 0.3 1 149 26 26 ALA N N 122.659 0.3 1 150 27 27 GLU H H 8.225 0.020 1 151 27 27 GLU HA H 4.228 0.020 1 152 27 27 GLU HB2 H 2.158 0.020 1 153 27 27 GLU HB3 H 2.158 0.020 1 154 27 27 GLU HG2 H 2.364 0.020 1 155 27 27 GLU HG3 H 2.364 0.020 1 156 27 27 GLU C C 177.749 0.3 1 157 27 27 GLU CA C 59.150 0.3 1 158 27 27 GLU CB C 29.437 0.3 1 159 27 27 GLU CG C 34.081 0.3 1 160 27 27 GLU N N 117.904 0.3 1 161 28 28 GLN H H 8.095 0.020 1 162 28 28 GLN HA H 4.171 0.020 1 163 28 28 GLN HB2 H 2.177 0.020 1 164 28 28 GLN HB3 H 2.177 0.020 1 165 28 28 GLN HG2 H 2.430 0.020 1 166 28 28 GLN HG3 H 2.430 0.020 1 167 28 28 GLN HE21 H 7.413 0.020 1 168 28 28 GLN HE22 H 6.785 0.020 1 169 28 28 GLN C C 177.516 0.3 1 170 28 28 GLN CA C 57.845 0.3 1 171 28 28 GLN CB C 28.711 0.3 1 172 28 28 GLN CG C 34.000 0.3 1 173 28 28 GLN N N 118.156 0.3 1 174 28 28 GLN NE2 N 111.317 0.3 1 175 29 29 SER H H 8.207 0.020 1 176 29 29 SER HA H 4.500 0.020 1 177 29 29 SER HB2 H 3.937 0.020 1 178 29 29 SER HB3 H 3.937 0.020 1 179 29 29 SER C C 175.990 0.3 1 180 29 29 SER CA C 61.059 0.3 1 181 29 29 SER CB C 63.906 0.3 1 182 29 29 SER N N 115.950 0.3 1 183 30 30 LEU H H 8.309 0.020 1 184 30 30 LEU HA H 4.047 0.020 1 185 30 30 LEU HB2 H 1.755 0.020 1 186 30 30 LEU HB3 H 1.755 0.020 1 187 30 30 LEU C C 178.424 0.3 1 188 30 30 LEU CA C 57.492 0.3 1 189 30 30 LEU CB C 42.021 0.3 1 190 30 30 LEU CG C 26.942 0.3 1 191 30 30 LEU CD1 C 24.346 0.3 1 192 30 30 LEU N N 122.040 0.3 1 193 31 31 HIS H H 8.159 0.020 1 194 31 31 HIS HA H 4.557 0.020 1 195 31 31 HIS HB2 H 3.380 0.020 1 196 31 31 HIS HB3 H 3.380 0.020 1 197 31 31 HIS C C 177.248 0.3 1 198 31 31 HIS CA C 58.461 0.3 1 199 31 31 HIS CB C 29.507 0.3 1 200 31 31 HIS N N 117.163 0.3 1 201 32 32 ASP H H 8.353 0.020 1 202 32 32 ASP HA H 4.686 0.020 1 203 32 32 ASP HB2 H 2.809 0.020 1 204 32 32 ASP HB3 H 2.809 0.020 1 205 32 32 ASP C C 178.769 0.3 1 206 32 32 ASP CA C 57.370 0.3 1 207 32 32 ASP CB C 40.515 0.3 1 208 32 32 ASP N N 120.695 0.3 1 209 33 33 LEU H H 8.165 0.020 1 210 33 33 LEU HA H 4.332 0.020 1 211 33 33 LEU HB2 H 1.722 0.020 1 212 33 33 LEU HB3 H 1.722 0.020 1 213 33 33 LEU HG H 1.620 0.020 1 214 33 33 LEU HD1 H 0.897 0.020 1 215 33 33 LEU HD2 H 0.897 0.020 1 216 33 33 LEU C C 178.508 0.3 1 217 33 33 LEU CA C 57.401 0.3 1 218 33 33 LEU CB C 41.603 0.3 1 219 33 33 LEU CG C 26.942 0.3 1 220 33 33 LEU CD1 C 23.764 0.3 1 221 33 33 LEU N N 121.770 0.3 1 222 34 34 GLN H H 8.374 0.020 1 223 34 34 GLN HA H 4.055 0.020 1 224 34 34 GLN HB2 H 2.171 0.020 1 225 34 34 GLN HB3 H 2.171 0.020 1 226 34 34 GLN C C 178.239 0.3 1 227 34 34 GLN CA C 59.955 0.3 1 228 34 34 GLN CB C 28.634 0.3 1 229 34 34 GLN CG C 32.264 0.3 1 230 34 34 GLN N N 118.293 0.3 1 231 35 35 GLU H H 7.949 0.020 1 232 35 35 GLU HA H 4.084 0.020 1 233 35 35 GLU HB2 H 2.173 0.020 1 234 35 35 GLU HB3 H 2.173 0.020 1 235 35 35 GLU C C 179.350 0.3 1 236 35 35 GLU CA C 59.357 0.3 1 237 35 35 GLU CB C 29.436 0.3 1 238 35 35 GLU CG C 36.028 0.3 1 239 35 35 GLU N N 118.598 0.3 1 240 36 36 ARG H H 8.021 0.020 1 241 36 36 ARG HA H 4.100 0.020 1 242 36 36 ARG HB2 H 1.958 0.020 1 243 36 36 ARG HB3 H 1.958 0.020 1 244 36 36 ARG HG2 H 1.712 0.020 1 245 36 36 ARG HG3 H 1.712 0.020 1 246 36 36 ARG HD2 H 3.184 0.020 1 247 36 36 ARG HD3 H 3.184 0.020 1 248 36 36 ARG C C 179.363 0.3 1 249 36 36 ARG CA C 58.278 0.3 1 250 36 36 ARG CB C 29.171 0.3 1 251 36 36 ARG CD C 43.340 0.3 1 252 36 36 ARG N N 120.088 0.3 1 253 39 39 LYS H H 7.567 0.020 1 254 39 39 LYS HA H 4.022 0.020 1 255 39 39 LYS HB2 H 1.920 0.020 1 256 39 39 LYS HB3 H 1.920 0.020 1 257 39 39 LYS HG2 H 1.475 0.020 1 258 39 39 LYS HG3 H 1.475 0.020 1 259 39 39 LYS HD2 H 1.731 0.020 1 260 39 39 LYS HD3 H 1.731 0.020 1 261 39 39 LYS HE2 H 3.025 0.020 1 262 39 39 LYS HE3 H 3.025 0.020 1 263 39 39 LYS C C 178.190 0.3 1 264 39 39 LYS CA C 59.232 0.3 1 265 39 39 LYS CB C 32.255 0.3 1 266 39 39 LYS CG C 25.255 0.3 1 267 39 39 LYS CD C 29.148 0.3 1 268 39 39 LYS CE C 42.388 0.3 1 269 39 39 LYS N N 118.785 0.3 1 270 40 40 ALA H H 7.976 0.020 1 271 40 40 ALA HA H 4.175 0.020 1 272 40 40 ALA HB H 1.567 0.020 1 273 40 40 ALA C C 179.863 0.3 1 274 40 40 ALA CA C 55.375 0.3 1 275 40 40 ALA CB C 18.578 0.3 1 276 40 40 ALA N N 121.697 0.3 1 277 41 41 GLN H H 8.176 0.020 1 278 41 41 GLN HA H 4.127 0.020 1 279 41 41 GLN HB2 H 2.205 0.020 1 280 41 41 GLN HB3 H 2.205 0.020 1 281 41 41 GLN HG2 H 2.553 0.020 1 282 41 41 GLN HG3 H 2.553 0.020 1 283 41 41 GLN C C 178.373 0.3 1 284 41 41 GLN CA C 58.583 0.3 1 285 41 41 GLN CB C 29.049 0.3 1 286 41 41 GLN CG C 34.064 0.3 1 287 41 41 GLN N N 117.070 0.3 1 288 42 42 GLU H H 7.991 0.020 1 289 42 42 GLU HA H 4.096 0.020 1 290 42 42 GLU HB2 H 2.151 0.020 1 291 42 42 GLU HB3 H 2.151 0.020 1 292 42 42 GLU HG2 H 2.287 0.020 1 293 42 42 GLU HG3 H 2.287 0.020 1 294 42 42 GLU C C 178.124 0.3 1 295 42 42 GLU CA C 58.459 0.3 1 296 42 42 GLU CB C 29.927 0.3 1 297 42 42 GLU CG C 36.028 0.3 1 298 42 42 GLU N N 119.335 0.3 1 299 43 43 GLU H H 7.939 0.020 1 300 43 43 GLU HA H 4.224 0.020 1 301 43 43 GLU HB2 H 2.021 0.020 1 302 43 43 GLU HB3 H 2.021 0.020 1 303 43 43 GLU HG2 H 2.382 0.020 1 304 43 43 GLU HG3 H 2.382 0.020 1 305 43 43 GLU C C 176.444 0.3 1 306 43 43 GLU CA C 56.792 0.3 1 307 43 43 GLU CB C 30.065 0.3 1 308 43 43 GLU CG C 36.491 0.3 1 309 43 43 GLU N N 116.976 0.3 1 310 44 44 HIS H H 7.957 0.020 1 311 44 44 HIS HA H 4.618 0.020 1 312 44 44 HIS HB2 H 3.391 0.020 1 313 44 44 HIS HB3 H 3.391 0.020 1 314 44 44 HIS C C 174.424 0.3 1 315 44 44 HIS CA C 56.987 0.3 1 316 44 44 HIS CB C 28.305 0.3 1 317 44 44 HIS N N 116.728 0.3 1 318 45 45 ARG H H 8.178 0.020 1 319 45 45 ARG HA H 4.410 0.020 1 320 45 45 ARG HB2 H 1.868 0.020 1 321 45 45 ARG HB3 H 1.868 0.020 1 322 45 45 ARG HG2 H 1.640 0.020 1 323 45 45 ARG HG3 H 1.640 0.020 1 324 45 45 ARG HD2 H 3.356 0.020 1 325 45 45 ARG HD3 H 3.356 0.020 1 326 45 45 ARG C C 176.243 0.3 1 327 45 45 ARG CA C 56.643 0.3 1 328 45 45 ARG CB C 30.853 0.3 1 329 45 45 ARG CG C 27.261 0.3 1 330 45 45 ARG CD C 43.511 0.3 1 331 45 45 ARG N N 119.854 0.3 1 332 46 46 THR H H 8.061 0.020 1 333 46 46 THR HA H 4.462 0.020 1 334 46 46 THR HB H 4.270 0.020 1 335 46 46 THR HG2 H 1.237 0.020 1 336 46 46 THR C C 174.545 0.3 1 337 46 46 THR CA C 61.661 0.3 1 338 46 46 THR CB C 69.995 0.3 1 339 46 46 THR CG2 C 21.551 0.3 1 340 46 46 THR N N 113.874 0.3 1 341 47 47 VAL H H 7.992 0.020 1 342 47 47 VAL HA H 4.232 0.020 1 343 47 47 VAL HB H 2.106 0.020 1 344 47 47 VAL HG1 H 0.970 0.020 1 345 47 47 VAL C C 175.527 0.3 1 346 47 47 VAL CA C 62.259 0.3 1 347 47 47 VAL CB C 32.917 0.3 1 348 47 47 VAL CG1 C 20.958 0.3 1 349 47 47 VAL N N 121.087 0.3 1 350 48 48 GLU H H 8.290 0.020 1 351 48 48 GLU HA H 4.403 0.020 1 352 48 48 GLU HB2 H 1.926 0.020 1 353 48 48 GLU HB3 H 1.926 0.020 1 354 48 48 GLU HG2 H 2.281 0.020 1 355 48 48 GLU HG3 H 2.281 0.020 1 356 48 48 GLU C C 176.286 0.3 1 357 48 48 GLU CA C 56.363 0.3 1 358 48 48 GLU CB C 30.743 0.3 1 359 48 48 GLU CG C 36.157 0.3 1 360 48 48 GLU N N 124.355 0.3 1 361 49 49 VAL H H 7.952 0.020 1 362 49 49 VAL HA H 4.046 0.020 1 363 49 49 VAL HB H 2.125 0.020 1 364 49 49 VAL HG1 H 0.918 0.020 1 365 49 49 VAL C C 175.984 0.3 1 366 49 49 VAL CA C 62.855 0.3 1 367 49 49 VAL CB C 32.058 0.3 1 368 49 49 VAL CG1 C 21.336 0.3 1 369 49 49 VAL N N 120.618 0.3 1 370 50 50 GLU H H 8.507 0.020 1 371 50 50 GLU C C 176.995 0.3 1 372 50 50 GLU CA C 57.114 0.3 1 373 50 50 GLU CB C 30.047 0.3 1 374 50 50 GLU N N 122.992 0.3 1 375 51 51 LYS H H 8.160 0.020 1 376 51 51 LYS HA H 4.341 0.020 1 377 51 51 LYS HB2 H 1.896 0.020 1 378 51 51 LYS HB3 H 1.896 0.020 1 379 51 51 LYS CA C 56.586 0.3 1 380 51 51 LYS CB C 32.855 0.3 1 381 51 51 LYS N N 121.080 0.3 1 382 52 52 VAL HA H 3.681 0.020 1 383 52 52 VAL HB H 2.286 0.020 1 384 52 52 VAL HG1 H 1.093 0.020 1 385 52 52 VAL CA C 66.042 0.3 1 386 52 52 VAL CB C 31.355 0.3 1 387 52 52 VAL CG1 C 23.000 0.3 1 388 55 55 GLU H H 8.287 0.020 1 389 55 55 GLU HA H 4.411 0.020 1 390 55 55 GLU HB2 H 2.170 0.020 1 391 55 55 GLU HB3 H 2.170 0.020 1 392 55 55 GLU CA C 58.799 0.3 1 393 55 55 GLU CB C 28.064 0.3 1 394 55 55 GLU N N 117.004 0.3 1 395 57 57 LYS H H 8.170 0.020 1 396 57 57 LYS HA H 3.970 0.020 1 397 57 57 LYS HB2 H 2.127 0.020 1 398 57 57 LYS HB3 H 2.127 0.020 1 399 57 57 LYS HG2 H 1.468 0.020 1 400 57 57 LYS HG3 H 1.468 0.020 1 401 57 57 LYS HD2 H 1.702 0.020 1 402 57 57 LYS HD3 H 1.702 0.020 1 403 57 57 LYS HE2 H 3.038 0.020 1 404 57 57 LYS HE3 H 3.038 0.020 1 405 57 57 LYS C C 178.366 0.3 1 406 57 57 LYS CA C 59.884 0.3 1 407 57 57 LYS CB C 32.348 0.3 1 408 57 57 LYS CG C 25.384 0.3 1 409 57 57 LYS CD C 29.408 0.3 1 410 57 57 LYS N N 117.955 0.3 1 411 59 59 ARG H H 8.135 0.020 1 412 59 59 ARG HA H 4.129 0.020 1 413 59 59 ARG HB2 H 1.634 0.020 1 414 59 59 ARG HB3 H 1.634 0.020 1 415 59 59 ARG HG2 H 1.616 0.020 1 416 59 59 ARG HG3 H 1.616 0.020 1 417 59 59 ARG HD2 H 3.024 0.020 1 418 59 59 ARG C C 175.963 0.3 1 419 59 59 ARG CA C 58.248 0.3 1 420 59 59 ARG CB C 30.902 0.3 1 421 59 59 ARG CG C 27.600 0.3 1 422 59 59 ARG CD C 41.677 0.3 1 423 59 59 ARG N N 119.417 0.3 1 424 62 62 ILE H H 8.338 0.020 1 425 62 62 ILE HA H 3.702 0.020 1 426 62 62 ILE HB H 2.031 0.020 1 427 62 62 ILE HG12 H 1.166 0.020 1 428 62 62 ILE HG13 H 1.166 0.020 1 429 62 62 ILE HG2 H 0.984 0.020 1 430 62 62 ILE HD1 H 0.874 0.020 1 431 62 62 ILE C C 178.079 0.3 1 432 62 62 ILE CA C 64.705 0.3 1 433 62 62 ILE CB C 37.555 0.3 1 434 62 62 ILE CG1 C 29.336 0.3 1 435 62 62 ILE CG2 C 17.640 0.3 1 436 62 62 ILE CD1 C 13.316 0.3 1 437 62 62 ILE N N 119.729 0.3 1 438 63 63 ASN H H 8.086 0.020 1 439 63 63 ASN HA H 4.496 0.020 1 440 63 63 ASN HB2 H 2.867 0.020 1 441 63 63 ASN HB3 H 2.867 0.020 1 442 63 63 ASN C C 175.193 0.3 1 443 63 63 ASN CA C 56.536 0.3 1 444 63 63 ASN CB C 38.298 0.3 1 445 63 63 ASN N N 118.351 0.3 1 446 64 64 LEU H H 7.867 0.020 1 447 64 64 LEU HA H 4.248 0.020 1 448 64 64 LEU HB2 H 1.773 0.020 1 449 64 64 LEU HB3 H 1.773 0.020 1 450 64 64 LEU HG H 1.499 0.020 1 451 64 64 LEU HD1 H 0.964 0.020 1 452 64 64 LEU HD2 H 0.964 0.020 1 453 64 64 LEU C C 179.037 0.3 1 454 64 64 LEU CA C 57.885 0.3 1 455 64 64 LEU CB C 41.759 0.3 1 456 64 64 LEU CG C 24.700 0.3 1 457 64 64 LEU CD1 C 25.340 0.3 1 458 64 64 LEU N N 121.342 0.3 1 459 65 65 ALA H H 8.316 0.020 1 460 65 65 ALA HA H 4.061 0.020 1 461 65 65 ALA HB H 1.513 0.020 1 462 65 65 ALA C C 179.188 0.3 1 463 65 65 ALA CA C 55.171 0.3 1 464 65 65 ALA CB C 18.277 0.3 1 465 65 65 ALA N N 122.273 0.3 1 466 66 66 LYS H H 8.408 0.020 1 467 66 66 LYS HA H 3.952 0.020 1 468 66 66 LYS HB2 H 1.984 0.020 1 469 66 66 LYS HB3 H 1.984 0.020 1 470 66 66 LYS HG2 H 1.465 0.020 1 471 66 66 LYS HG3 H 1.465 0.020 1 472 66 66 LYS HD2 H 1.761 0.020 1 473 66 66 LYS HD3 H 1.761 0.020 1 474 66 66 LYS HE2 H 3.027 0.020 1 475 66 66 LYS HE3 H 3.027 0.020 1 476 66 66 LYS C C 178.812 0.3 1 477 66 66 LYS CA C 59.866 0.3 1 478 66 66 LYS CB C 32.590 0.3 1 479 66 66 LYS CG C 25.474 0.3 1 480 66 66 LYS CD C 29.152 0.3 1 481 66 66 LYS CE C 42.128 0.3 1 482 66 66 LYS N N 116.685 0.3 1 483 67 67 GLN H H 7.875 0.020 1 484 67 67 GLN HA H 4.179 0.020 1 485 67 67 GLN HB2 H 1.951 0.020 1 486 67 67 GLN HB3 H 1.951 0.020 1 487 67 67 GLN HG2 H 2.469 0.020 2 488 67 67 GLN HG3 H 2.564 0.020 2 489 67 67 GLN HE21 H 7.485 0.020 1 490 67 67 GLN HE22 H 6.793 0.020 1 491 67 67 GLN C C 179.176 0.3 1 492 67 67 GLN CA C 58.845 0.3 1 493 67 67 GLN CB C 28.889 0.3 1 494 67 67 GLN CG C 34.271 0.3 1 495 67 67 GLN N N 118.055 0.3 1 496 67 67 GLN NE2 N 111.589 0.3 1 497 68 68 GLU H H 8.286 0.020 1 498 68 68 GLU HA H 4.353 0.020 1 499 68 68 GLU HB2 H 2.113 0.020 1 500 68 68 GLU HB3 H 2.113 0.020 1 501 68 68 GLU HG2 H 2.256 0.020 1 502 68 68 GLU HG3 H 2.256 0.020 1 503 68 68 GLU C C 178.135 0.3 1 504 68 68 GLU CA C 57.103 0.3 1 505 68 68 GLU CB C 29.853 0.3 1 506 68 68 GLU CG C 35.908 0.3 1 507 68 68 GLU N N 120.005 0.3 1 508 69 69 ALA H H 8.510 0.020 1 509 69 69 ALA HA H 4.280 0.020 1 510 69 69 ALA HB H 1.543 0.020 1 511 69 69 ALA C C 179.218 0.3 1 512 69 69 ALA CA C 54.803 0.3 1 513 69 69 ALA CB C 18.289 0.3 1 514 69 69 ALA N N 122.011 0.3 1 515 70 70 GLN H H 7.981 0.020 1 516 70 70 GLN HA H 4.015 0.020 1 517 70 70 GLN HB2 H 2.189 0.020 1 518 70 70 GLN HB3 H 2.189 0.020 1 519 70 70 GLN HG2 H 2.569 0.020 1 520 70 70 GLN HG3 H 2.569 0.020 1 521 70 70 GLN C C 178.299 0.3 1 522 70 70 GLN CA C 58.799 0.3 1 523 70 70 GLN CB C 28.129 0.3 1 524 70 70 GLN CG C 33.813 0.3 1 525 70 70 GLN N N 116.129 0.3 1 526 71 71 ARG H H 7.842 0.020 1 527 71 71 ARG HA H 4.143 0.020 1 528 71 71 ARG HB2 H 2.033 0.020 1 529 71 71 ARG HB3 H 2.033 0.020 1 530 71 71 ARG HD2 H 3.203 0.020 1 531 71 71 ARG HD3 H 3.203 0.020 1 532 71 71 ARG C C 179.044 0.3 1 533 71 71 ARG CA C 58.822 0.3 1 534 71 71 ARG CB C 30.207 0.3 1 535 71 71 ARG CG C 27.331 0.3 1 536 71 71 ARG CD C 43.650 0.3 1 537 71 71 ARG N N 120.051 0.3 1 538 72 72 LEU H H 8.163 0.020 1 539 72 72 LEU HA H 4.096 0.020 1 540 72 72 LEU HB2 H 1.585 0.020 1 541 72 72 LEU HB3 H 1.585 0.020 1 542 72 72 LEU HG H 1.757 0.020 1 543 72 72 LEU HD1 H 0.896 0.020 1 544 72 72 LEU HD2 H 0.896 0.020 1 545 72 72 LEU C C 179.040 0.3 1 546 72 72 LEU CA C 57.782 0.3 1 547 72 72 LEU CB C 41.674 0.3 1 548 72 72 LEU CG C 26.462 0.3 1 549 72 72 LEU CD1 C 24.442 0.3 1 550 72 72 LEU N N 119.299 0.3 1 551 73 73 LYS H H 8.096 0.020 1 552 73 73 LYS HA H 4.099 0.020 1 553 73 73 LYS HB2 H 1.963 0.020 1 554 73 73 LYS HB3 H 1.963 0.020 1 555 73 73 LYS HG2 H 1.607 0.020 1 556 73 73 LYS HG3 H 1.607 0.020 1 557 73 73 LYS HD2 H 1.739 0.020 1 558 73 73 LYS HD3 H 1.739 0.020 1 559 73 73 LYS C C 175.983 0.3 1 560 73 73 LYS CA C 59.629 0.3 1 561 73 73 LYS CB C 32.312 0.3 1 562 73 73 LYS CG C 25.313 0.3 1 563 73 73 LYS CD C 29.531 0.3 1 564 73 73 LYS CE C 42.388 0.3 1 565 73 73 LYS N N 118.827 0.3 1 566 74 74 GLU H H 8.129 0.020 1 567 74 74 GLU C C 177.674 0.3 1 568 74 74 GLU CA C 58.639 0.3 1 569 74 74 GLU CB C 29.335 0.3 1 570 74 74 GLU N N 118.307 0.3 1 571 76 76 ARG H H 7.844 0.020 1 572 76 76 ARG HA H 4.250 0.020 1 573 76 76 ARG HB2 H 1.946 0.020 1 574 76 76 ARG HB3 H 1.946 0.020 1 575 76 76 ARG HD2 H 3.227 0.020 1 576 76 76 ARG HD3 H 3.227 0.020 1 577 76 76 ARG C C 177.411 0.3 1 578 76 76 ARG CA C 56.641 0.3 1 579 76 76 ARG CB C 30.464 0.3 1 580 76 76 ARG CG C 27.331 0.3 1 581 76 76 ARG CD C 43.827 0.3 1 582 76 76 ARG N N 117.974 0.3 1 583 77 77 GLU H H 7.978 0.020 1 584 77 77 GLU HA H 4.234 0.020 1 585 77 77 GLU HB2 H 2.105 0.020 1 586 77 77 GLU HB3 H 2.105 0.020 1 587 77 77 GLU HG2 H 2.298 0.020 1 588 77 77 GLU HG3 H 2.298 0.020 1 589 77 77 GLU C C 177.614 0.3 1 590 77 77 GLU CA C 57.708 0.3 1 591 77 77 GLU CB C 30.277 0.3 1 592 77 77 GLU CG C 36.346 0.3 1 593 77 77 GLU N N 119.855 0.3 1 594 78 78 GLY H H 8.262 0.020 1 595 78 78 GLY HA2 H 4.089 0.020 1 596 78 78 GLY HA3 H 4.089 0.020 1 597 78 78 GLY C C 174.782 0.3 1 598 78 78 GLY CA C 45.712 0.3 1 599 78 78 GLY N N 108.804 0.3 1 600 79 79 THR H H 7.896 0.020 1 601 79 79 THR HA H 4.454 0.020 1 602 79 79 THR HB H 4.341 0.020 1 603 79 79 THR HG2 H 1.259 0.020 1 604 79 79 THR C C 174.932 0.3 1 605 79 79 THR CA C 61.898 0.3 1 606 79 79 THR CB C 70.216 0.3 1 607 79 79 THR CG2 C 21.442 0.3 1 608 79 79 THR N N 112.686 0.3 1 609 80 80 GLU H H 8.527 0.020 1 610 80 80 GLU HA H 4.393 0.020 1 611 80 80 GLU HB2 H 2.037 0.020 1 612 80 80 GLU HB3 H 2.037 0.020 1 613 80 80 GLU C C 176.356 0.3 1 614 80 80 GLU CA C 57.158 0.3 1 615 80 80 GLU CB C 29.795 0.3 1 616 80 80 GLU N N 122.242 0.3 1 617 81 81 ASN H H 8.289 0.020 1 618 81 81 ASN HA H 4.729 0.020 1 619 81 81 ASN HB2 H 2.756 0.020 1 620 81 81 ASN HB3 H 2.756 0.020 1 621 81 81 ASN HD21 H 7.556 0.020 1 622 81 81 ASN HD22 H 6.899 0.020 1 623 81 81 ASN C C 175.173 0.3 1 624 81 81 ASN CA C 53.650 0.3 1 625 81 81 ASN CB C 39.423 0.3 1 626 81 81 ASN N N 118.726 0.3 1 627 81 81 ASN ND2 N 112.932 0.3 1 628 82 82 GLU H H 8.341 0.020 1 629 82 82 GLU HA H 4.317 0.020 1 630 82 82 GLU HB2 H 1.995 0.020 1 631 82 82 GLU HB3 H 1.995 0.020 1 632 82 82 GLU HG2 H 2.256 0.020 1 633 82 82 GLU HG3 H 2.256 0.020 1 634 82 82 GLU C C 176.491 0.3 1 635 82 82 GLU CA C 56.906 0.3 1 636 82 82 GLU CB C 29.917 0.3 1 637 82 82 GLU CG C 36.089 0.3 1 638 82 82 GLU N N 121.136 0.3 1 639 83 83 ARG H H 8.269 0.020 1 640 83 83 ARG HA H 4.317 0.020 1 641 83 83 ARG HB2 H 1.992 0.020 1 642 83 83 ARG HB3 H 1.992 0.020 1 643 83 83 ARG HG2 H 1.706 0.020 1 644 83 83 ARG HG3 H 1.706 0.020 1 645 83 83 ARG HD2 H 3.085 0.020 1 646 83 83 ARG HD3 H 3.085 0.020 1 647 83 83 ARG C C 176.486 0.3 1 648 83 83 ARG CA C 56.344 0.3 1 649 83 83 ARG CB C 30.561 0.3 1 650 83 83 ARG CG C 27.352 0.3 1 651 83 83 ARG CD C 43.438 0.3 1 652 83 83 ARG N N 121.643 0.3 1 653 84 84 SER H H 8.271 0.020 1 654 84 84 SER HA H 4.439 0.020 1 655 84 84 SER HB2 H 3.898 0.020 1 656 84 84 SER HB3 H 3.898 0.020 1 657 84 84 SER C C 174.784 0.3 1 658 84 84 SER CA C 59.113 0.3 1 659 84 84 SER CB C 63.899 0.3 1 660 84 84 SER N N 116.918 0.3 1 661 85 85 ARG H H 8.212 0.020 1 662 85 85 ARG HA H 4.406 0.020 1 663 85 85 ARG HB2 H 1.971 0.020 1 664 85 85 ARG HB3 H 1.971 0.020 1 665 85 85 ARG HD2 H 3.231 0.020 1 666 85 85 ARG HD3 H 3.231 0.020 1 667 85 85 ARG HH21 H 7.243 0.020 1 668 85 85 ARG HH22 H 6.714 0.020 1 669 85 85 ARG C C 176.369 0.3 1 670 85 85 ARG CA C 56.458 0.3 1 671 85 85 ARG CB C 30.118 0.3 1 672 85 85 ARG CG C 27.272 0.3 1 673 85 85 ARG CD C 43.555 0.3 1 674 85 85 ARG N N 122.120 0.3 1 675 86 86 GLN H H 8.189 0.020 1 676 86 86 GLN HA H 4.236 0.020 1 677 86 86 GLN HB2 H 1.977 0.020 1 678 86 86 GLN HB3 H 1.977 0.020 1 679 86 86 GLN C C 175.919 0.3 1 680 86 86 GLN CA C 56.802 0.3 1 681 86 86 GLN CB C 29.127 0.3 1 682 86 86 GLN CG C 33.908 0.3 1 683 86 86 GLN N N 120.425 0.3 1 684 87 87 LYS H H 8.024 0.020 1 685 87 87 LYS HA H 4.231 0.020 1 686 87 87 LYS HB2 H 1.851 0.020 1 687 87 87 LYS HB3 H 1.851 0.020 1 688 87 87 LYS HG2 H 1.463 0.020 1 689 87 87 LYS HG3 H 1.463 0.020 1 690 87 87 LYS HD2 H 1.730 0.020 1 691 87 87 LYS HD3 H 1.730 0.020 1 692 87 87 LYS HE2 H 3.000 0.020 1 693 87 87 LYS HE3 H 3.000 0.020 1 694 87 87 LYS C C 176.730 0.3 1 695 87 87 LYS CA C 56.968 0.3 1 696 87 87 LYS CB C 32.830 0.3 1 697 87 87 LYS CG C 25.082 0.3 1 698 87 87 LYS CD C 28.817 0.3 1 699 87 87 LYS N N 120.857 0.3 1 700 88 88 TYR H H 7.912 0.020 1 701 88 88 TYR HA H 4.527 0.020 1 702 88 88 TYR HB2 H 2.881 0.020 1 703 88 88 TYR HB3 H 2.881 0.020 1 704 88 88 TYR HD1 H 7.043 0.020 1 705 88 88 TYR HD2 H 7.043 0.020 1 706 88 88 TYR C C 175.808 0.3 1 707 88 88 TYR CA C 58.505 0.3 1 708 88 88 TYR CB C 38.800 0.3 1 709 88 88 TYR N N 119.748 0.3 1 710 89 89 ALA H H 8.396 0.020 1 711 89 89 ALA HA H 4.391 0.020 1 712 89 89 ALA HB H 1.511 0.020 1 713 89 89 ALA C C 178.200 0.3 1 714 89 89 ALA CA C 52.654 0.3 1 715 89 89 ALA CB C 19.209 0.3 1 716 89 89 ALA N N 123.401 0.3 1 717 90 90 GLU H H 8.495 0.020 1 718 90 90 GLU HA H 4.068 0.020 1 719 90 90 GLU HB2 H 2.112 0.020 1 720 90 90 GLU HB3 H 2.112 0.020 1 721 90 90 GLU HG2 H 2.363 0.020 1 722 90 90 GLU HG3 H 2.363 0.020 1 723 90 90 GLU C C 177.116 0.3 1 724 90 90 GLU CA C 59.456 0.3 1 725 90 90 GLU CB C 29.607 0.3 1 726 90 90 GLU CG C 36.292 0.3 1 727 90 90 GLU N N 119.912 0.3 1 728 91 91 GLU H H 7.725 0.020 1 729 91 91 GLU C C 177.125 0.3 1 730 91 91 GLU CA C 57.911 0.3 1 731 91 91 GLU CB C 32.887 0.3 1 732 91 91 GLU N N 118.786 0.3 1 733 93 93 LEU H H 8.414 0.020 1 734 93 93 LEU HA H 4.095 0.020 1 735 93 93 LEU HB2 H 2.041 0.020 1 736 93 93 LEU HB3 H 2.041 0.020 1 737 93 93 LEU HG H 1.724 0.020 1 738 93 93 LEU HD1 H 0.902 0.020 1 739 93 93 LEU HD2 H 0.902 0.020 1 740 93 93 LEU C C 178.416 0.3 1 741 93 93 LEU CA C 57.886 0.3 1 742 93 93 LEU CB C 41.491 0.3 1 743 93 93 LEU N N 120.310 0.3 1 744 96 96 VAL H H 7.858 0.020 1 745 96 96 VAL HA H 3.884 0.020 1 746 96 96 VAL HB H 2.323 0.020 1 747 96 96 VAL HG2 H 0.963 0.020 1 748 96 96 VAL C C 177.343 0.3 1 749 96 96 VAL CA C 66.137 0.3 1 750 96 96 VAL CB C 31.508 0.3 1 751 96 96 VAL CG1 C 22.962 0.3 1 752 96 96 VAL CG2 C 21.368 0.3 1 753 96 96 VAL N N 120.562 0.3 1 754 97 97 ARG H H 8.330 0.020 1 755 97 97 ARG HA H 3.872 0.020 1 756 97 97 ARG HB2 H 1.955 0.020 1 757 97 97 ARG HB3 H 1.955 0.020 1 758 97 97 ARG HG2 H 1.730 0.020 1 759 97 97 ARG HG3 H 1.730 0.020 1 760 97 97 ARG HD2 H 3.263 0.020 1 761 97 97 ARG HD3 H 3.263 0.020 1 762 97 97 ARG C C 178.635 0.3 1 763 97 97 ARG CA C 60.206 0.3 1 764 97 97 ARG CB C 30.504 0.3 1 765 97 97 ARG CG C 27.721 0.3 1 766 97 97 ARG CD C 43.556 0.3 1 767 97 97 ARG N N 118.975 0.3 1 768 98 98 GLU H H 8.130 0.020 1 769 98 98 GLU HA H 4.117 0.020 1 770 98 98 GLU HB2 H 2.133 0.020 1 771 98 98 GLU HB3 H 2.133 0.020 1 772 98 98 GLU HG2 H 2.384 0.020 1 773 98 98 GLU HG3 H 2.384 0.020 1 774 98 98 GLU C C 178.817 0.3 1 775 98 98 GLU CA C 59.151 0.3 1 776 98 98 GLU CB C 29.302 0.3 1 777 98 98 GLU CG C 35.898 0.3 1 778 98 98 GLU N N 117.754 0.3 1 779 99 99 ALA H H 7.935 0.020 1 780 99 99 ALA HA H 4.047 0.020 1 781 99 99 ALA HB H 1.603 0.020 1 782 99 99 ALA C C 180.120 0.3 1 783 99 99 ALA CA C 55.378 0.3 1 784 99 99 ALA CB C 18.255 0.3 1 785 99 99 ALA N N 122.919 0.3 1 786 100 100 LEU H H 8.278 0.020 1 787 100 100 LEU HA H 4.095 0.020 1 788 100 100 LEU HB2 H 1.884 0.020 1 789 100 100 LEU HB3 H 1.884 0.020 1 790 100 100 LEU HG H 1.749 0.020 1 791 100 100 LEU HD1 H 0.955 0.020 1 792 100 100 LEU HD2 H 0.955 0.020 1 793 100 100 LEU C C 178.848 0.3 1 794 100 100 LEU CA C 58.118 0.3 1 795 100 100 LEU CB C 41.614 0.3 1 796 100 100 LEU CG C 26.919 0.3 1 797 100 100 LEU CD1 C 24.723 0.3 1 798 100 100 LEU N N 118.010 0.3 1 799 101 101 ARG H H 8.198 0.020 1 800 101 101 ARG HA H 4.084 0.020 1 801 101 101 ARG HB2 H 2.151 0.020 1 802 101 101 ARG HB3 H 2.151 0.020 1 803 101 101 ARG C C 178.341 0.3 1 804 101 101 ARG CA C 59.607 0.3 1 805 101 101 ARG CB C 29.586 0.3 1 806 101 101 ARG CG C 25.384 0.3 1 807 101 101 ARG CD C 36.157 0.3 1 808 101 101 ARG N N 118.672 0.3 1 809 103 103 ALA H H 8.180 0.020 1 810 103 103 ALA HA H 4.253 0.020 1 811 103 103 ALA HB H 1.507 0.020 1 812 103 103 ALA C C 179.059 0.3 1 813 103 103 ALA CA C 54.216 0.3 1 814 103 103 ALA CB C 18.763 0.3 1 815 103 103 ALA N N 122.134 0.3 1 816 104 104 GLU H H 8.469 0.020 1 817 104 104 GLU HA H 4.100 0.020 1 818 104 104 GLU HB2 H 1.961 0.020 1 819 104 104 GLU HB3 H 1.961 0.020 1 820 104 104 GLU HG2 H 2.284 0.020 1 821 104 104 GLU HG3 H 2.284 0.020 1 822 104 104 GLU C C 178.144 0.3 1 823 104 104 GLU CA C 59.953 0.3 1 824 104 104 GLU CB C 29.576 0.3 1 825 104 104 GLU CG C 36.109 0.3 1 826 104 104 GLU N N 117.783 0.3 1 827 106 106 GLU H H 8.381 0.020 1 828 106 106 GLU HA H 4.110 0.020 1 829 106 106 GLU HB2 H 2.145 0.020 1 830 106 106 GLU HB3 H 2.145 0.020 1 831 106 106 GLU HG2 H 2.416 0.020 1 832 106 106 GLU HG3 H 2.416 0.020 1 833 106 106 GLU C C 178.905 0.3 1 834 106 106 GLU CA C 59.174 0.3 1 835 106 106 GLU CB C 29.307 0.3 1 836 106 106 GLU CG C 35.898 0.3 1 837 106 106 GLU N N 117.841 0.3 1 838 108 108 GLU H H 8.218 0.020 1 839 108 108 GLU HA H 4.091 0.020 1 840 108 108 GLU HB2 H 2.109 0.020 1 841 108 108 GLU HB3 H 2.109 0.020 1 842 108 108 GLU HG2 H 2.276 0.020 1 843 108 108 GLU HG3 H 2.276 0.020 1 844 108 108 GLU C C 178.318 0.3 1 845 108 108 GLU CA C 58.919 0.3 1 846 108 108 GLU CB C 30.296 0.3 1 847 108 108 GLU CG C 36.157 0.3 1 848 108 108 GLU N N 118.513 0.3 1 849 109 109 SER H H 7.825 0.020 1 850 109 109 SER HA H 4.365 0.020 1 851 109 109 SER HB2 H 4.039 0.020 1 852 109 109 SER HB3 H 4.039 0.020 1 853 109 109 SER C C 174.949 0.3 1 854 109 109 SER CA C 59.796 0.3 1 855 109 109 SER CB C 63.450 0.3 1 856 109 109 SER N N 112.816 0.3 1 857 110 110 HIS H H 7.856 0.020 1 858 110 110 HIS HA H 4.738 0.020 1 859 110 110 HIS HB2 H 3.237 0.020 1 860 110 110 HIS HB3 H 3.237 0.020 1 861 110 110 HIS C C 174.448 0.3 1 862 110 110 HIS CA C 55.908 0.3 1 863 110 110 HIS CB C 29.501 0.3 1 864 110 110 HIS N N 119.134 0.3 1 865 111 111 SER H H 7.960 0.020 1 866 111 111 SER HA H 4.657 0.020 1 867 111 111 SER HB2 H 3.940 0.020 1 868 111 111 SER HB3 H 3.940 0.020 1 869 111 111 SER C C 175.438 0.3 1 870 111 111 SER CA C 59.311 0.3 1 871 111 111 SER CB C 64.867 0.3 1 872 111 111 SER N N 115.153 0.3 1 873 113 113 TRP H H 7.869 0.020 1 874 113 113 TRP HB2 H 3.145 0.020 1 875 113 113 TRP HB3 H 3.145 0.020 1 876 113 113 TRP HE1 H 9.973 0.020 1 877 113 113 TRP C C 175.857 0.3 1 878 113 113 TRP CA C 57.810 0.3 1 879 113 113 TRP CB C 29.544 0.3 1 880 113 113 TRP N N 121.475 0.3 1 881 113 113 TRP NE1 N 128.588 0.3 1 882 114 114 TYR H H 7.419 0.020 1 883 114 114 TYR HA H 4.517 0.020 1 884 114 114 TYR HB2 H 2.762 0.020 1 885 114 114 TYR HB3 H 2.762 0.020 1 886 114 114 TYR HD1 H 6.972 0.020 1 887 114 114 TYR HD2 H 6.972 0.020 1 888 114 114 TYR C C 174.253 0.3 1 889 114 114 TYR CA C 57.500 0.3 1 890 114 114 TYR CB C 38.909 0.3 1 891 114 114 TYR N N 118.269 0.3 1 892 115 115 ALA H H 7.493 0.020 1 893 115 115 ALA HA H 4.074 0.020 1 894 115 115 ALA HB H 1.307 0.020 1 895 115 115 ALA C C 182.340 0.3 1 896 115 115 ALA CA C 54.019 0.3 1 897 115 115 ALA CB C 20.399 0.3 1 898 115 115 ALA N N 130.113 0.3 1 stop_ save_