data_50118 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Resonance assignment of human STIM1 CC1 R304W mutant ; _BMRB_accession_number 50118 _BMRB_flat_file_name bmr50118.str _Entry_type original _Submission_date 2019-12-06 _Accession_date 2019-12-06 _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 Mueller Norbert . . 3 Cerofolini Linda . . 4 Ravera Enrico . . 5 Luchinat Claudio . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 325 "13C chemical shifts" 295 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-09-05 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 50114 'human STIM1 CC1 fragment, wild-type' stop_ _Original_release_date 2019-12-09 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 R304W' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'STIM1 CC1 R304W' $entity_1 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_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 EINLAKQEAQRLKELWEGTE 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 TRP 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 . 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 _Details 'Bruker Avance 950 MHz' save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details 'Bruker Avance 900 MHz' save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 700 _Details 'Bruker Avance III 700 MHz' save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance NEO' _Field_strength 700 _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_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_CON_8 _Saveframe_category NMR_applied_experiment _Experiment_name CON _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_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'The appllied correction value (in ppm) was used to calibrate the spectra in CARA software.' 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 HBHA(CO)NH' '3D HCCH-TOCSY' CON '3D 1H-15N NOESY' '3D 1H-13C NOESY' 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 R304W' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 SER H H 8.281 0.020 1 2 2 2 SER CA C 58.689 0.3 1 3 2 2 SER CB C 63.938 0.3 1 4 2 2 SER N N 115.931 0.3 1 5 6 6 ASN H H 8.519 0.020 1 6 6 6 ASN HA H 4.683 0.020 1 7 6 6 ASN HB2 H 2.839 0.020 1 8 6 6 ASN HB3 H 2.839 0.020 1 9 6 6 ASN HD21 H 6.892 0.020 1 10 6 6 ASN HD22 H 7.700 0.020 1 11 6 6 ASN C C 175.216 0.3 1 12 6 6 ASN CA C 53.785 0.3 1 13 6 6 ASN CB C 38.582 0.3 1 14 6 6 ASN N N 120.108 0.3 1 15 6 6 ASN ND2 N 112.149 0.3 1 16 7 7 ARG H H 8.126 0.020 1 17 7 7 ARG HA H 4.056 0.020 1 18 7 7 ARG HB2 H 1.616 0.020 1 19 7 7 ARG HB3 H 1.616 0.020 1 20 7 7 ARG HG2 H 1.380 0.020 1 21 7 7 ARG HG3 H 1.380 0.020 1 22 7 7 ARG HD2 H 3.091 0.020 1 23 7 7 ARG HD3 H 3.091 0.020 1 24 7 7 ARG C C 175.943 0.3 1 25 7 7 ARG CA C 57.460 0.3 1 26 7 7 ARG CB C 30.892 0.3 1 27 7 7 ARG CG C 27.034 0.3 1 28 7 7 ARG CD C 43.541 0.3 1 29 7 7 ARG N N 119.979 0.3 1 30 8 8 TYR H H 7.775 0.020 1 31 8 8 TYR HA H 4.663 0.020 1 32 8 8 TYR HB2 H 2.878 0.020 1 33 8 8 TYR HB3 H 2.878 0.020 1 34 8 8 TYR C C 174.783 0.3 1 35 8 8 TYR CA C 57.130 0.3 1 36 8 8 TYR CB C 38.902 0.3 1 37 8 8 TYR N N 117.909 0.3 1 38 9 9 SER H H 7.983 0.020 1 39 9 9 SER HA H 4.411 0.020 1 40 9 9 SER HB2 H 3.907 0.020 1 41 9 9 SER HB3 H 3.907 0.020 1 42 9 9 SER C C 175.093 0.3 1 43 9 9 SER CA C 59.268 0.3 1 44 9 9 SER CB C 63.916 0.3 1 45 9 9 SER N N 115.016 0.3 1 46 10 10 LYS H H 8.286 0.020 1 47 10 10 LYS CA C 58.255 0.3 1 48 10 10 LYS CB C 28.140 0.3 1 49 10 10 LYS N N 116.875 0.3 1 50 12 12 HIS H H 7.840 0.020 1 51 12 12 HIS CA C 57.508 0.3 1 52 12 12 HIS CB C 31.894 0.3 1 53 12 12 HIS N N 118.141 0.3 1 54 13 13 MET H H 8.645 0.020 1 55 13 13 MET CA C 59.857 0.3 1 56 13 13 MET N N 123.487 0.3 1 57 14 14 LYS H H 8.063 0.020 1 58 14 14 LYS HA H 4.097 0.020 1 59 14 14 LYS HB2 H 2.019 0.020 1 60 14 14 LYS HB3 H 2.019 0.020 1 61 14 14 LYS HG2 H 1.590 0.020 1 62 14 14 LYS HG3 H 1.590 0.020 1 63 14 14 LYS HD2 H 1.724 0.020 1 64 14 14 LYS HD3 H 1.724 0.020 1 65 14 14 LYS HE2 H 3.042 0.020 1 66 14 14 LYS HE3 H 3.042 0.020 1 67 14 14 LYS C C 176.466 0.3 1 68 14 14 LYS CA C 59.776 0.3 1 69 14 14 LYS CB C 32.399 0.3 1 70 14 14 LYS CG C 24.799 0.3 1 71 14 14 LYS CD C 29.114 0.3 1 72 14 14 LYS CE C 42.321 0.3 1 73 14 14 LYS N N 120.129 0.3 1 74 15 15 LYS H H 8.221 0.020 1 75 15 15 LYS C C 178.346 0.3 1 76 15 15 LYS CA C 59.016 0.3 1 77 15 15 LYS N N 118.163 0.3 1 78 16 16 MET H H 7.924 0.020 1 79 16 16 MET HA H 4.254 0.020 1 80 16 16 MET HB2 H 2.147 0.020 1 81 16 16 MET HB3 H 2.147 0.020 1 82 16 16 MET C C 177.840 0.3 1 83 16 16 MET CA C 58.101 0.3 1 84 16 16 MET CB C 33.117 0.3 1 85 16 16 MET CG C 32.049 0.3 1 86 16 16 MET N N 117.873 0.3 1 87 17 17 MET H H 7.935 0.020 1 88 17 17 MET HA H 4.254 0.020 1 89 17 17 MET HB2 H 2.120 0.020 1 90 17 17 MET HB3 H 2.120 0.020 1 91 17 17 MET HG2 H 2.605 0.020 1 92 17 17 MET HG3 H 2.605 0.020 1 93 17 17 MET C C 177.520 0.3 1 94 17 17 MET CA C 57.660 0.3 1 95 17 17 MET CB C 32.592 0.3 1 96 17 17 MET N N 116.166 0.3 1 97 18 18 LYS H H 7.747 0.020 1 98 18 18 LYS HA H 4.178 0.020 1 99 18 18 LYS HB2 H 1.907 0.020 1 100 18 18 LYS HB3 H 1.907 0.020 1 101 18 18 LYS C C 178.013 0.3 1 102 18 18 LYS CA C 58.145 0.3 1 103 18 18 LYS CB C 32.136 0.3 1 104 18 18 LYS N N 118.160 0.3 1 105 19 19 ASP H H 8.059 0.020 1 106 19 19 ASP HA H 4.464 0.020 1 107 19 19 ASP HB2 H 2.954 0.020 1 108 19 19 ASP HB3 H 2.954 0.020 1 109 19 19 ASP C C 177.114 0.3 1 110 19 19 ASP CA C 56.319 0.3 1 111 19 19 ASP CB C 40.779 0.3 1 112 19 19 ASP N N 119.010 0.3 1 113 20 20 LEU H H 7.857 0.020 1 114 20 20 LEU HA H 4.366 0.020 1 115 20 20 LEU HB2 H 1.692 0.020 1 116 20 20 LEU HB3 H 1.692 0.020 1 117 20 20 LEU C C 177.858 0.3 1 118 20 20 LEU CA C 56.929 0.3 1 119 20 20 LEU CB C 42.065 0.3 1 120 20 20 LEU N N 120.884 0.3 1 121 21 21 GLU H H 8.256 0.020 1 122 21 21 GLU HA H 4.095 0.020 1 123 21 21 GLU HB2 H 2.166 0.020 1 124 21 21 GLU HB3 H 2.166 0.020 1 125 21 21 GLU C C 178.370 0.3 1 126 21 21 GLU CA C 58.734 0.3 1 127 21 21 GLU CB C 29.364 0.3 1 128 21 21 GLU CG C 36.136 0.3 1 129 21 21 GLU N N 121.261 0.3 1 130 22 22 GLY H H 8.380 0.020 1 131 22 22 GLY HA2 H 3.954 0.020 1 132 22 22 GLY HA3 H 3.954 0.020 1 133 22 22 GLY C C 174.994 0.3 1 134 22 22 GLY CA C 46.371 0.3 1 135 22 22 GLY N N 106.975 0.3 1 136 23 23 LEU H H 7.699 0.020 1 137 23 23 LEU HA H 4.250 0.020 1 138 23 23 LEU HB2 H 1.748 0.020 1 139 23 23 LEU HB3 H 1.748 0.020 1 140 23 23 LEU HD1 H 0.921 0.020 1 141 23 23 LEU HD2 H 0.921 0.020 1 142 23 23 LEU C C 177.815 0.3 1 143 23 23 LEU CA C 56.469 0.3 1 144 23 23 LEU CB C 41.567 0.3 1 145 23 23 LEU CD1 C 24.475 0.3 1 146 23 23 LEU N N 120.292 0.3 1 147 24 24 HIS H H 8.101 0.020 1 148 24 24 HIS HB2 H 3.334 0.020 1 149 24 24 HIS HB3 H 3.334 0.020 1 150 24 24 HIS C C 176.313 0.3 1 151 24 24 HIS CA C 57.317 0.3 1 152 24 24 HIS CB C 28.410 0.3 1 153 24 24 HIS N N 117.016 0.3 1 154 25 25 ARG H H 8.212 0.020 1 155 25 25 ARG HA H 4.314 0.020 1 156 25 25 ARG HB2 H 1.985 0.020 1 157 25 25 ARG HB3 H 1.985 0.020 1 158 25 25 ARG C C 177.523 0.3 1 159 25 25 ARG CA C 57.831 0.3 1 160 25 25 ARG CB C 30.418 0.3 1 161 25 25 ARG CG C 27.133 0.3 1 162 25 25 ARG CD C 43.413 0.3 1 163 25 25 ARG N N 119.905 0.3 1 164 26 26 ALA H H 8.094 0.020 1 165 26 26 ALA HA H 4.266 0.020 1 166 26 26 ALA HB H 1.550 0.020 1 167 26 26 ALA C C 178.070 0.3 1 168 26 26 ALA CA C 54.106 0.3 1 169 26 26 ALA CB C 18.347 0.3 1 170 26 26 ALA N N 122.680 0.3 1 171 27 27 GLU H H 8.248 0.020 1 172 27 27 GLU C C 177.749 0.3 1 173 27 27 GLU CA C 59.150 0.3 1 174 27 27 GLU CB C 29.437 0.3 1 175 27 27 GLU N N 117.792 0.3 1 176 28 28 GLN H H 8.106 0.020 1 177 28 28 GLN HA H 4.228 0.020 1 178 28 28 GLN HB2 H 2.168 0.020 1 179 28 28 GLN HB3 H 2.168 0.020 1 180 28 28 GLN C C 177.520 0.3 1 181 28 28 GLN CA C 57.857 0.3 1 182 28 28 GLN CB C 28.771 0.3 1 183 28 28 GLN N N 118.206 0.3 1 184 29 29 SER H H 8.228 0.020 1 185 29 29 SER C C 175.952 0.3 1 186 29 29 SER CA C 61.135 0.3 1 187 29 29 SER CB C 63.788 0.3 1 188 29 29 SER N N 115.938 0.3 1 189 30 30 LEU H H 8.339 0.020 1 190 30 30 LEU HA H 4.091 0.020 1 191 30 30 LEU HB2 H 1.744 0.020 1 192 30 30 LEU HB3 H 1.744 0.020 1 193 30 30 LEU C C 178.370 0.3 1 194 30 30 LEU CA C 57.967 0.3 1 195 30 30 LEU CB C 41.444 0.3 1 196 30 30 LEU N N 121.980 0.3 1 197 31 31 HIS H H 8.167 0.020 1 198 31 31 HIS C C 177.257 0.3 1 199 31 31 HIS CA C 58.882 0.3 1 200 31 31 HIS CB C 27.962 0.3 1 201 31 31 HIS N N 117.189 0.3 1 202 32 32 ASP H H 8.355 0.020 1 203 32 32 ASP C C 178.744 0.3 1 204 32 32 ASP CA C 57.135 0.3 1 205 32 32 ASP CB C 40.309 0.3 1 206 32 32 ASP N N 120.687 0.3 1 207 33 33 LEU H H 8.174 0.020 1 208 33 33 LEU HB2 H 1.836 0.020 1 209 33 33 LEU HB3 H 1.836 0.020 1 210 33 33 LEU C C 178.445 0.3 1 211 33 33 LEU CA C 58.277 0.3 1 212 33 33 LEU CB C 41.689 0.3 1 213 33 33 LEU N N 121.805 0.3 1 214 34 34 GLN H H 8.389 0.020 1 215 34 34 GLN C C 178.186 0.3 1 216 34 34 GLN CA C 59.885 0.3 1 217 34 34 GLN CB C 28.538 0.3 1 218 34 34 GLN N N 118.263 0.3 1 219 35 35 GLU H H 7.968 0.020 1 220 35 35 GLU HA H 4.139 0.020 1 221 35 35 GLU HB2 H 2.174 0.020 1 222 35 35 GLU HB3 H 2.174 0.020 1 223 35 35 GLU C C 179.305 0.3 1 224 35 35 GLU CA C 59.438 0.3 1 225 35 35 GLU CB C 29.305 0.3 1 226 35 35 GLU CG C 36.136 0.3 1 227 35 35 GLU N N 118.585 0.3 1 228 36 36 ARG H H 8.024 0.020 1 229 36 36 ARG CA C 57.098 0.3 1 230 36 36 ARG CB C 32.649 0.3 1 231 36 36 ARG N N 120.050 0.3 1 232 39 39 LYS H H 7.589 0.020 1 233 39 39 LYS HA H 4.159 0.020 1 234 39 39 LYS HB2 H 1.973 0.020 1 235 39 39 LYS HB3 H 1.973 0.020 1 236 39 39 LYS HD2 H 1.746 0.020 1 237 39 39 LYS HD3 H 1.746 0.020 1 238 39 39 LYS C C 178.206 0.3 1 239 39 39 LYS CA C 59.075 0.3 1 240 39 39 LYS CB C 32.208 0.3 1 241 39 39 LYS CG C 25.036 0.3 1 242 39 39 LYS CD C 29.131 0.3 1 243 39 39 LYS CE C 42.303 0.3 1 244 39 39 LYS N N 118.763 0.3 1 245 40 40 ALA H H 7.999 0.020 1 246 40 40 ALA HA H 4.272 0.020 1 247 40 40 ALA HB H 1.614 0.020 1 248 40 40 ALA C C 179.856 0.3 1 249 40 40 ALA CA C 54.712 0.3 1 250 40 40 ALA CB C 18.344 0.3 1 251 40 40 ALA N N 121.679 0.3 1 252 41 41 GLN H H 8.176 0.020 1 253 41 41 GLN HA H 4.147 0.020 1 254 41 41 GLN HB2 H 2.178 0.020 1 255 41 41 GLN HB3 H 2.178 0.020 1 256 41 41 GLN C C 178.373 0.3 1 257 41 41 GLN CA C 58.557 0.3 1 258 41 41 GLN CB C 28.982 0.3 1 259 41 41 GLN N N 117.070 0.3 1 260 42 42 GLU H H 8.010 0.020 1 261 42 42 GLU HA H 4.073 0.020 1 262 42 42 GLU C C 178.074 0.3 1 263 42 42 GLU CA C 58.466 0.3 1 264 42 42 GLU CB C 29.915 0.3 1 265 42 42 GLU N N 119.349 0.3 1 266 43 43 GLU H H 7.958 0.020 1 267 43 43 GLU HA H 4.236 0.020 1 268 43 43 GLU HB2 H 2.063 0.020 1 269 43 43 GLU HB3 H 2.063 0.020 1 270 43 43 GLU C C 176.444 0.3 1 271 43 43 GLU CA C 56.821 0.3 1 272 43 43 GLU CB C 30.092 0.3 1 273 43 43 GLU CG C 36.260 0.3 1 274 43 43 GLU N N 117.067 0.3 1 275 44 44 HIS H H 7.973 0.020 1 276 44 44 HIS HB2 H 3.392 0.020 1 277 44 44 HIS HB3 H 3.392 0.020 1 278 44 44 HIS C C 174.409 0.3 1 279 44 44 HIS CA C 56.067 0.3 1 280 44 44 HIS CB C 28.467 0.3 1 281 44 44 HIS N N 116.623 0.3 1 282 45 45 ARG H H 8.171 0.020 1 283 45 45 ARG HA H 4.397 0.020 1 284 45 45 ARG HB2 H 1.895 0.020 1 285 45 45 ARG HB3 H 1.895 0.020 1 286 45 45 ARG C C 176.238 0.3 1 287 45 45 ARG CA C 56.643 0.3 1 288 45 45 ARG CB C 30.752 0.3 1 289 45 45 ARG CG C 27.133 0.3 1 290 45 45 ARG CD C 43.413 0.3 1 291 45 45 ARG N N 119.946 0.3 1 292 46 46 THR H H 8.076 0.020 1 293 46 46 THR HA H 4.463 0.020 1 294 46 46 THR HB H 4.308 0.020 1 295 46 46 THR HG2 H 1.274 0.020 1 296 46 46 THR C C 174.544 0.3 1 297 46 46 THR CA C 61.923 0.3 1 298 46 46 THR CB C 70.191 0.3 1 299 46 46 THR CG2 C 21.694 0.3 1 300 46 46 THR N N 113.822 0.3 1 301 47 47 VAL H H 8.001 0.020 1 302 47 47 VAL HA H 4.208 0.020 1 303 47 47 VAL HB H 2.128 0.020 1 304 47 47 VAL HG1 H 0.980 0.020 1 305 47 47 VAL C C 175.540 0.3 1 306 47 47 VAL CA C 62.319 0.3 1 307 47 47 VAL CB C 32.910 0.3 1 308 47 47 VAL CG1 C 21.039 0.3 1 309 47 47 VAL N N 121.059 0.3 1 310 48 48 GLU H H 8.302 0.020 1 311 48 48 GLU HA H 4.272 0.020 1 312 48 48 GLU C C 176.315 0.3 1 313 48 48 GLU CA C 56.436 0.3 1 314 48 48 GLU CB C 29.988 0.3 1 315 48 48 GLU CG C 36.142 0.3 1 316 48 48 GLU N N 124.366 0.3 1 317 49 49 VAL H H 7.969 0.020 1 318 49 49 VAL HA H 4.103 0.020 1 319 49 49 VAL HB H 2.121 0.020 1 320 49 49 VAL HG1 H 0.925 0.020 1 321 49 49 VAL C C 175.967 0.3 1 322 49 49 VAL CA C 62.949 0.3 1 323 49 49 VAL CB C 32.910 0.3 1 324 49 49 VAL CG1 C 21.226 0.3 1 325 49 49 VAL N N 120.692 0.3 1 326 50 50 GLU H H 8.519 0.020 1 327 50 50 GLU CA C 57.298 0.3 1 328 50 50 GLU CB C 29.846 0.3 1 329 50 50 GLU N N 122.839 0.3 1 330 51 51 LYS H H 8.150 0.020 1 331 51 51 LYS HA H 4.282 0.020 1 332 51 51 LYS CA C 56.704 0.3 1 333 51 51 LYS CB C 30.475 0.3 1 334 51 51 LYS N N 120.940 0.3 1 335 55 55 GLU H H 8.321 0.020 1 336 55 55 GLU CA C 59.182 0.3 1 337 55 55 GLU CB C 28.154 0.3 1 338 55 55 GLU N N 116.960 0.3 1 339 58 58 LEU H H 8.431 0.020 1 340 58 58 LEU HA H 4.088 0.020 1 341 58 58 LEU HB2 H 1.691 0.020 1 342 58 58 LEU HB3 H 1.691 0.020 1 343 58 58 LEU C C 178.322 0.3 1 344 58 58 LEU CA C 57.884 0.3 1 345 58 58 LEU CB C 41.644 0.3 1 346 58 58 LEU CG C 26.964 0.3 1 347 58 58 LEU CD1 C 24.865 0.3 1 348 58 58 LEU CD2 C 24.189 0.3 1 349 58 58 LEU N N 120.289 0.3 1 350 59 59 ARG H H 8.202 0.020 1 351 59 59 ARG CA C 60.178 0.3 1 352 59 59 ARG CB C 32.413 0.3 1 353 59 59 ARG N N 119.085 0.3 1 354 62 62 ILE H H 8.253 0.020 1 355 62 62 ILE HA H 3.790 0.020 1 356 62 62 ILE HB H 2.031 0.020 1 357 62 62 ILE HG12 H 1.192 0.020 1 358 62 62 ILE HG13 H 1.192 0.020 1 359 62 62 ILE HG2 H 0.984 0.020 1 360 62 62 ILE HD1 H 0.880 0.020 1 361 62 62 ILE CA C 64.705 0.3 1 362 62 62 ILE CB C 37.677 0.3 1 363 62 62 ILE CG1 C 29.357 0.3 1 364 62 62 ILE CG2 C 17.753 0.3 1 365 62 62 ILE CD1 C 13.493 0.3 1 366 62 62 ILE N N 119.759 0.3 1 367 64 64 LEU H H 7.873 0.020 1 368 64 64 LEU HA H 4.353 0.020 1 369 64 64 LEU C C 178.926 0.3 1 370 64 64 LEU CA C 57.888 0.3 1 371 64 64 LEU CB C 41.721 0.3 1 372 64 64 LEU N N 121.563 0.3 1 373 65 65 ALA H H 8.256 0.020 1 374 65 65 ALA HA H 4.055 0.020 1 375 65 65 ALA HB H 1.532 0.020 1 376 65 65 ALA C C 179.135 0.3 1 377 65 65 ALA CA C 55.314 0.3 1 378 65 65 ALA CB C 18.186 0.3 1 379 65 65 ALA N N 122.168 0.3 1 380 66 66 LYS H H 8.378 0.020 1 381 66 66 LYS HA H 3.936 0.020 1 382 66 66 LYS HB2 H 2.035 0.020 1 383 66 66 LYS HB3 H 2.035 0.020 1 384 66 66 LYS C C 178.778 0.3 1 385 66 66 LYS CA C 60.205 0.3 1 386 66 66 LYS CB C 32.568 0.3 1 387 66 66 LYS N N 116.494 0.3 1 388 67 67 GLN H H 7.860 0.020 1 389 67 67 GLN HA H 4.200 0.020 1 390 67 67 GLN HB2 H 2.289 0.020 1 391 67 67 GLN HB3 H 2.289 0.020 1 392 67 67 GLN HG2 H 2.491 0.020 2 393 67 67 GLN HG3 H 2.576 0.020 2 394 67 67 GLN C C 179.073 0.3 1 395 67 67 GLN CA C 58.815 0.3 1 396 67 67 GLN CB C 28.796 0.3 1 397 67 67 GLN CG C 34.319 0.3 1 398 67 67 GLN N N 117.660 0.3 1 399 68 68 GLU H H 8.243 0.020 1 400 68 68 GLU HA H 4.227 0.020 1 401 68 68 GLU HB2 H 2.070 0.020 1 402 68 68 GLU HB3 H 2.070 0.020 1 403 68 68 GLU HG2 H 2.559 0.020 1 404 68 68 GLU HG3 H 2.559 0.020 1 405 68 68 GLU C C 178.000 0.3 1 406 68 68 GLU CA C 57.646 0.3 1 407 68 68 GLU CB C 28.889 0.3 1 408 68 68 GLU CG C 36.648 0.3 1 409 68 68 GLU N N 119.606 0.3 1 410 69 69 ALA H H 8.433 0.020 1 411 69 69 ALA HA H 4.028 0.020 1 412 69 69 ALA HB H 1.556 0.020 1 413 69 69 ALA C C 178.949 0.3 1 414 69 69 ALA CA C 55.526 0.3 1 415 69 69 ALA CB C 18.289 0.3 1 416 69 69 ALA N N 121.959 0.3 1 417 70 70 GLN H H 8.017 0.020 1 418 70 70 GLN HA H 4.028 0.020 1 419 70 70 GLN HB2 H 2.221 0.020 1 420 70 70 GLN HB3 H 2.221 0.020 1 421 70 70 GLN HG2 H 2.587 0.020 1 422 70 70 GLN HG3 H 2.587 0.020 1 423 70 70 GLN C C 178.340 0.3 1 424 70 70 GLN CA C 58.926 0.3 1 425 70 70 GLN CB C 28.154 0.3 1 426 70 70 GLN CG C 34.125 0.3 1 427 70 70 GLN N N 115.622 0.3 1 428 71 71 ARG H H 7.807 0.020 1 429 71 71 ARG HB2 H 2.017 0.020 1 430 71 71 ARG HB3 H 2.017 0.020 1 431 71 71 ARG C C 179.100 0.3 1 432 71 71 ARG CA C 59.259 0.3 1 433 71 71 ARG CB C 30.265 0.3 1 434 71 71 ARG N N 120.000 0.3 1 435 72 72 LEU H H 8.174 0.020 1 436 72 72 LEU HA H 4.193 0.020 1 437 72 72 LEU HB2 H 1.786 0.020 1 438 72 72 LEU HB3 H 1.786 0.020 1 439 72 72 LEU HG H 1.765 0.020 1 440 72 72 LEU HD1 H 0.936 0.020 2 441 72 72 LEU HD2 H 0.931 0.020 2 442 72 72 LEU C C 178.765 0.3 1 443 72 72 LEU CA C 57.376 0.3 1 444 72 72 LEU CB C 41.737 0.3 1 445 72 72 LEU CG C 27.193 0.3 1 446 72 72 LEU CD1 C 23.870 0.3 1 447 72 72 LEU CD2 C 25.008 0.3 1 448 72 72 LEU N N 119.586 0.3 1 449 73 73 LYS H H 8.091 0.020 1 450 73 73 LYS HA H 4.484 0.020 1 451 73 73 LYS HB2 H 1.729 0.020 1 452 73 73 LYS HB3 H 1.729 0.020 1 453 73 73 LYS C C 177.251 0.3 1 454 73 73 LYS CA C 59.615 0.3 1 455 73 73 LYS CB C 32.312 0.3 1 456 73 73 LYS N N 118.827 0.3 1 457 74 74 GLU H H 8.146 0.020 1 458 74 74 GLU CA C 58.605 0.3 1 459 74 74 GLU CB C 29.188 0.3 1 460 74 74 GLU N N 118.365 0.3 1 461 77 77 GLU H H 8.415 0.020 1 462 77 77 GLU HA H 4.120 0.020 1 463 77 77 GLU HB2 H 2.143 0.020 1 464 77 77 GLU HB3 H 2.143 0.020 1 465 77 77 GLU C C 178.037 0.3 1 466 77 77 GLU CA C 58.218 0.3 1 467 77 77 GLU CB C 29.807 0.3 1 468 77 77 GLU N N 119.175 0.3 1 469 78 78 GLY H H 7.889 0.020 1 470 78 78 GLY HA2 H 3.982 0.020 1 471 78 78 GLY HA3 H 3.982 0.020 1 472 78 78 GLY C C 174.820 0.3 1 473 78 78 GLY CA C 45.866 0.3 1 474 78 78 GLY N N 107.080 0.3 1 475 79 79 THR H H 7.781 0.020 1 476 79 79 THR HA H 4.419 0.020 1 477 79 79 THR HB H 4.277 0.020 1 478 79 79 THR HG2 H 1.245 0.020 1 479 79 79 THR C C 174.986 0.3 1 480 79 79 THR CA C 62.214 0.3 1 481 79 79 THR CB C 69.959 0.3 1 482 79 79 THR CG2 C 21.749 0.3 1 483 79 79 THR N N 112.494 0.3 1 484 80 80 GLU H H 8.294 0.020 1 485 80 80 GLU HA H 4.100 0.020 1 486 80 80 GLU HB2 H 1.985 0.020 1 487 80 80 GLU HB3 H 1.985 0.020 1 488 80 80 GLU C C 176.505 0.3 1 489 80 80 GLU CA C 57.490 0.3 1 490 80 80 GLU CB C 29.591 0.3 1 491 80 80 GLU N N 122.100 0.3 1 492 81 81 ASN H H 8.231 0.020 1 493 81 81 ASN HA H 4.652 0.020 1 494 81 81 ASN HB2 H 2.788 0.020 1 495 81 81 ASN HB3 H 2.788 0.020 1 496 81 81 ASN C C 175.390 0.3 1 497 81 81 ASN CA C 53.936 0.3 1 498 81 81 ASN CB C 38.804 0.3 1 499 81 81 ASN N N 118.097 0.3 1 500 82 82 GLU H H 8.337 0.020 1 501 82 82 GLU HA H 4.302 0.020 1 502 82 82 GLU HB2 H 2.059 0.020 1 503 82 82 GLU HB3 H 2.059 0.020 1 504 82 82 GLU CA C 57.303 0.3 1 505 82 82 GLU CB C 30.032 0.3 1 506 82 82 GLU CG C 36.389 0.3 1 507 82 82 GLU N N 120.696 0.3 1 508 83 83 ARG H H 8.182 0.020 1 509 83 83 ARG HA H 4.391 0.020 1 510 83 83 ARG HB2 H 1.868 0.020 1 511 83 83 ARG HB3 H 1.868 0.020 1 512 83 83 ARG C C 176.687 0.3 1 513 83 83 ARG CA C 56.634 0.3 1 514 83 83 ARG CB C 30.531 0.3 1 515 83 83 ARG N N 120.825 0.3 1 516 84 84 SER H H 8.226 0.020 1 517 84 84 SER HA H 4.472 0.020 1 518 84 84 SER HB2 H 3.946 0.020 1 519 84 84 SER HB3 H 3.946 0.020 1 520 84 84 SER C C 174.923 0.3 1 521 84 84 SER CA C 59.029 0.3 1 522 84 84 SER CB C 63.891 0.3 1 523 84 84 SER N N 116.291 0.3 1 524 85 85 ARG H H 8.165 0.020 1 525 85 85 ARG HA H 4.358 0.020 1 526 85 85 ARG HB2 H 1.865 0.020 1 527 85 85 ARG HB3 H 1.865 0.020 1 528 85 85 ARG CA C 57.155 0.3 1 529 85 85 ARG CB C 30.551 0.3 1 530 85 85 ARG N N 121.927 0.3 1 531 86 86 GLN H H 8.177 0.020 1 532 86 86 GLN HA H 4.260 0.020 1 533 86 86 GLN HB2 H 2.013 0.020 1 534 86 86 GLN HB3 H 2.013 0.020 1 535 86 86 GLN HG2 H 2.357 0.020 1 536 86 86 GLN HG3 H 2.357 0.020 1 537 86 86 GLN C C 176.031 0.3 1 538 86 86 GLN CA C 56.700 0.3 1 539 86 86 GLN CB C 29.198 0.3 1 540 86 86 GLN CG C 33.998 0.3 1 541 86 86 GLN N N 119.794 0.3 1 542 87 87 LYS H H 8.019 0.020 1 543 87 87 LYS HA H 4.267 0.020 1 544 87 87 LYS HB2 H 1.748 0.020 1 545 87 87 LYS HB3 H 1.748 0.020 1 546 87 87 LYS C C 176.855 0.3 1 547 87 87 LYS CA C 57.124 0.3 1 548 87 87 LYS CB C 32.883 0.3 1 549 87 87 LYS N N 120.453 0.3 1 550 88 88 TYR H H 7.932 0.020 1 551 88 88 TYR HA H 4.560 0.020 1 552 88 88 TYR HB2 H 2.894 0.020 1 553 88 88 TYR HB3 H 2.894 0.020 1 554 88 88 TYR C C 175.944 0.3 1 555 88 88 TYR CA C 58.489 0.3 1 556 88 88 TYR CB C 39.012 0.3 1 557 88 88 TYR N N 119.639 0.3 1 558 89 89 ALA H H 8.400 0.020 1 559 89 89 ALA HA H 4.428 0.020 1 560 89 89 ALA HB H 1.533 0.020 1 561 89 89 ALA C C 178.198 0.3 1 562 89 89 ALA CA C 52.628 0.3 1 563 89 89 ALA CB C 19.315 0.3 1 564 89 89 ALA N N 123.360 0.3 1 565 90 90 GLU H H 8.489 0.020 1 566 90 90 GLU HA H 4.097 0.020 1 567 90 90 GLU HB2 H 1.773 0.020 1 568 90 90 GLU HB3 H 1.773 0.020 1 569 90 90 GLU HG2 H 2.380 0.020 1 570 90 90 GLU HG3 H 2.380 0.020 1 571 90 90 GLU C C 178.593 0.3 1 572 90 90 GLU CA C 59.583 0.3 1 573 90 90 GLU CB C 29.561 0.3 1 574 90 90 GLU CG C 36.436 0.3 1 575 90 90 GLU N N 119.882 0.3 1 576 91 91 GLU H H 8.181 0.020 1 577 91 91 GLU CA C 58.727 0.3 1 578 91 91 GLU CB C 29.175 0.3 1 579 91 91 GLU N N 117.203 0.3 1 580 93 93 LEU H H 7.975 0.020 1 581 93 93 LEU HA H 4.127 0.020 1 582 93 93 LEU HB2 H 1.903 0.020 1 583 93 93 LEU HB3 H 1.903 0.020 1 584 93 93 LEU HG H 1.811 0.020 1 585 93 93 LEU HD1 H 0.973 0.020 2 586 93 93 LEU HD2 H 0.908 0.020 2 587 93 93 LEU C C 179.271 0.3 1 588 93 93 LEU CA C 57.623 0.3 1 589 93 93 LEU CB C 41.592 0.3 1 590 93 93 LEU CG C 27.183 0.3 1 591 93 93 LEU CD1 C 25.195 0.3 1 592 93 93 LEU CD2 C 24.182 0.3 1 593 93 93 LEU N N 120.748 0.3 1 594 94 94 GLU H H 8.393 0.020 1 595 94 94 GLU CA C 59.391 0.3 1 596 94 94 GLU CB C 29.841 0.3 1 597 94 94 GLU N N 120.208 0.3 1 598 96 96 VAL H H 7.899 0.020 1 599 96 96 VAL HA H 3.712 0.020 1 600 96 96 VAL HB H 2.323 0.020 1 601 96 96 VAL HG1 H 1.101 0.020 2 602 96 96 VAL HG2 H 0.963 0.020 2 603 96 96 VAL C C 177.348 0.3 1 604 96 96 VAL CA C 66.600 0.3 1 605 96 96 VAL CB C 31.576 0.3 1 606 96 96 VAL CG1 C 23.001 0.3 1 607 96 96 VAL CG2 C 21.496 0.3 1 608 96 96 VAL N N 120.585 0.3 1 609 97 97 ARG H H 8.330 0.020 1 610 97 97 ARG HA H 3.906 0.020 1 611 97 97 ARG HB2 H 2.004 0.020 1 612 97 97 ARG HB3 H 2.004 0.020 1 613 97 97 ARG C C 178.667 0.3 1 614 97 97 ARG CA C 60.589 0.3 1 615 97 97 ARG CB C 29.881 0.3 1 616 97 97 ARG N N 118.975 0.3 1 617 98 98 GLU H H 8.136 0.020 1 618 98 98 GLU HA H 4.128 0.020 1 619 98 98 GLU HB2 H 2.144 0.020 1 620 98 98 GLU HB3 H 2.144 0.020 1 621 98 98 GLU C C 178.847 0.3 1 622 98 98 GLU CA C 59.246 0.3 1 623 98 98 GLU CB C 29.178 0.3 1 624 98 98 GLU N N 117.702 0.3 1 625 99 99 ALA H H 7.920 0.020 1 626 99 99 ALA HA H 4.198 0.020 1 627 99 99 ALA HB H 1.556 0.020 1 628 99 99 ALA C C 180.072 0.3 1 629 99 99 ALA CA C 55.411 0.3 1 630 99 99 ALA CB C 18.203 0.3 1 631 99 99 ALA N N 122.952 0.3 1 632 100 100 LEU H H 8.309 0.020 1 633 100 100 LEU C C 178.839 0.3 1 634 100 100 LEU CA C 57.902 0.3 1 635 100 100 LEU CB C 41.525 0.3 1 636 100 100 LEU N N 117.990 0.3 1 637 101 101 ARG H H 8.213 0.020 1 638 101 101 ARG HA H 4.094 0.020 1 639 101 101 ARG HB2 H 1.928 0.020 1 640 101 101 ARG HB3 H 1.928 0.020 1 641 101 101 ARG CA C 59.630 0.3 1 642 101 101 ARG CB C 30.073 0.3 1 643 101 101 ARG N N 118.743 0.3 1 644 102 102 LYS H H 7.851 0.020 1 645 102 102 LYS HA H 4.093 0.020 1 646 102 102 LYS HB2 H 2.026 0.020 1 647 102 102 LYS HB3 H 2.026 0.020 1 648 102 102 LYS C C 179.084 0.3 1 649 102 102 LYS CA C 59.269 0.3 1 650 102 102 LYS CB C 29.659 0.3 1 651 102 102 LYS N N 118.789 0.3 1 652 103 103 ALA H H 8.223 0.020 1 653 103 103 ALA HA H 4.124 0.020 1 654 103 103 ALA HB H 1.570 0.020 1 655 103 103 ALA C C 179.024 0.3 1 656 103 103 ALA CA C 55.006 0.3 1 657 103 103 ALA CB C 18.235 0.3 1 658 103 103 ALA N N 122.240 0.3 1 659 104 104 GLU H H 8.497 0.020 1 660 104 104 GLU CA C 59.885 0.3 1 661 104 104 GLU CB C 28.376 0.3 1 662 104 104 GLU N N 117.697 0.3 1 663 106 106 GLU H H 8.392 0.020 1 664 106 106 GLU HB2 H 1.980 0.020 1 665 106 106 GLU HB3 H 1.980 0.020 1 666 106 106 GLU HG2 H 2.272 0.020 1 667 106 106 GLU HG3 H 2.272 0.020 1 668 106 106 GLU CA C 59.630 0.3 1 669 106 106 GLU CB C 29.615 0.3 1 670 106 106 GLU CG C 36.359 0.3 1 671 106 106 GLU N N 117.830 0.3 1 672 109 109 SER H H 7.844 0.020 1 673 109 109 SER HA H 4.447 0.020 1 674 109 109 SER HB2 H 3.945 0.020 1 675 109 109 SER HB3 H 3.945 0.020 1 676 109 109 SER C C 174.945 0.3 1 677 109 109 SER CA C 59.231 0.3 1 678 109 109 SER CB C 63.596 0.3 1 679 109 109 SER N N 112.807 0.3 1 680 110 110 HIS H H 7.851 0.020 1 681 110 110 HIS HA H 4.677 0.020 1 682 110 110 HIS HB2 H 3.091 0.020 1 683 110 110 HIS HB3 H 3.091 0.020 1 684 110 110 HIS C C 174.426 0.3 1 685 110 110 HIS CA C 57.274 0.3 1 686 110 110 HIS CB C 28.624 0.3 1 687 110 110 HIS N N 118.876 0.3 1 688 111 111 SER H H 7.960 0.020 1 689 111 111 SER CA C 59.310 0.3 1 690 111 111 SER CB C 64.748 0.3 1 691 111 111 SER N N 115.082 0.3 1 692 113 113 TRP H H 7.874 0.020 1 693 113 113 TRP HA H 4.590 0.020 1 694 113 113 TRP HB2 H 3.291 0.020 1 695 113 113 TRP HB3 H 3.291 0.020 1 696 113 113 TRP C C 175.865 0.3 1 697 113 113 TRP CA C 57.964 0.3 1 698 113 113 TRP CB C 29.758 0.3 1 699 113 113 TRP N N 121.489 0.3 1 700 114 114 TYR H H 7.415 0.020 1 701 114 114 TYR HA H 4.540 0.020 1 702 114 114 TYR HB2 H 2.862 0.020 1 703 114 114 TYR HB3 H 2.862 0.020 1 704 114 114 TYR C C 174.241 0.3 1 705 114 114 TYR CA C 57.508 0.3 1 706 114 114 TYR CB C 38.712 0.3 1 707 114 114 TYR N N 118.306 0.3 1 708 115 115 ALA H H 7.493 0.020 1 709 115 115 ALA HA H 4.095 0.020 1 710 115 115 ALA HB H 1.327 0.020 1 711 115 115 ALA CA C 54.025 0.3 1 712 115 115 ALA CB C 20.379 0.3 1 713 115 115 ALA N N 130.147 0.3 1 stop_ save_