data_34089 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sigma1.1 domain of sigmaA from Bacillus subtilis ; _BMRB_accession_number 34089 _BMRB_flat_file_name bmr34089.str _Entry_type original _Submission_date 2017-01-20 _Accession_date 2017-01-20 _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 Zachrdla M. . . 2 Padrta P. . . 3 Rabatinova A. . . 4 Sanderova H. . . 5 Barvik I. . . 6 Krasny L. . . 7 Zidek L. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 438 "13C chemical shifts" 329 "15N chemical shifts" 79 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-08-26 update BMRB 'update entry citation' 2017-06-08 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27011 'Relaxation data of Sigma1.1 domain of sigmaA' stop_ _Original_release_date 2017-01-23 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of domain 1.1 of the sigmaA factor from Bacillus subtilis is preformed for binding to the RNA polymerase core ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28539362 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zachrdla M. . . 2 Padrta P. . . 3 Rabatinova A. . . 4 Sanderova H. . . 5 Barvik I. . . 6 Krasny L. . . 7 Zidek L. . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 292 _Journal_issue 28 _Journal_ISSN 1083-351X _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11610 _Page_last 11617 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RNA polymerase sigma factor SigA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _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 8977.562 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 76 _Mol_residue_sequence ; ADKQTHETELTFDQVKEQLT ESGKKRGVLTYEEIAERMSS FEIESDQMDEYYEFLGEQGV ELISENEETEDLEHHH ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ASP 3 LYS 4 GLN 5 THR 6 HIS 7 GLU 8 THR 9 GLU 10 LEU 11 THR 12 PHE 13 ASP 14 GLN 15 VAL 16 LYS 17 GLU 18 GLN 19 LEU 20 THR 21 GLU 22 SER 23 GLY 24 LYS 25 LYS 26 ARG 27 GLY 28 VAL 29 LEU 30 THR 31 TYR 32 GLU 33 GLU 34 ILE 35 ALA 36 GLU 37 ARG 38 MET 39 SER 40 SER 41 PHE 42 GLU 43 ILE 44 GLU 45 SER 46 ASP 47 GLN 48 MET 49 ASP 50 GLU 51 TYR 52 TYR 53 GLU 54 PHE 55 LEU 56 GLY 57 GLU 58 GLN 59 GLY 60 VAL 61 GLU 62 LEU 63 ILE 64 SER 65 GLU 66 ASN 67 GLU 68 GLU 69 THR 70 GLU 71 ASP 72 LEU 73 GLU 74 HIS 75 HIS 76 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $entity_1 'Bacillus subtilis' 1423 Bacteria . Bacillus subtilis ; sigA, A9D36_07220, AX282_18545, B4122_2417, B4122_4198, B4417_0909, BN2127_JRS11_00670, BN2127_JRS2_00704, BN2127_JRS6_02831, BN2127_JRS7_03838, BN2127_JRS9_03270, BS16045_02670 ; 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 $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.6 mM [U-15N] sigma1.1, 10 mM NA- sodium chloride, 20 mM NA- sodium phosphate, 6 mM NA- sodium azide, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.6 mM [U-15N] 'sodium azide' 6 mM 'natural abundance' 'sodium chloride' 10 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.8 mM [U-13C; U-15N] sigma1.1, 10 mM NA- sodium chloride, 20 mM NA- sodium phosphate, 6 mM NA- sodium azide, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.8 mM '[U-13C; U-15N]' 'sodium azide' 6 mM 'natural abundance' 'sodium chloride' 10 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type 'gel solution' _Details ; 0.8 mM [U-13C; U-15N] sigma1.1, 10 mM NA- sodium chloride, 20 mM NA- sodium phosphate, 6 mM NA- sodium azide, 5 % NA- polyacrylamide gel, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'polyacrylamide gel' 5 % 'natural abundance' $entity_1 0.8 mM '[U-13C; U-15N]' 'sodium azide' 6 mM 'natural abundance' 'sodium chloride' 10 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_3 _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_software_4 _Saveframe_category software _Name S3EPY _Version . loop_ _Vendor _Address _Electronic_address 'Novak et al.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_6 _Saveframe_category software _Name TOPSPIN _Version . 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 AvanceIII _Field_strength 850 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 700 _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_2 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_13Cali-NOESY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name 13Cali-NOESY-HSQC _Sample_label $sample_2 save_ save_15N-NOESY-HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-NOESY-HSQC _Sample_label $sample_2 save_ save_3D_TOCSY-HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TOCSY-HSQC' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_1D_1H_10 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H' _Sample_label $sample_2 save_ save_3D_HNCO_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNHA_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_13Caro-NOESY-HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name 13Caro-NOESY-HSQC _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_(H)CC(CO)NH_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CC(CO)NH' _Sample_label $sample_2 save_ save_3D_H(CC)(CO)NH_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CC)(CO)NH' _Sample_label $sample_2 save_ save_1H,_15N-IPAP_18 _Saveframe_category NMR_applied_experiment _Experiment_name '1H, 15N-IPAP' _Sample_label $sample_3 save_ save_13C-detected_(H)CACO-IPAP_19 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-detected (H)CACO-IPAP' _Sample_label $sample_2 save_ save_HN[C]-S3E_20 _Saveframe_category NMR_applied_experiment _Experiment_name HN[C]-S3E _Sample_label $sample_2 save_ save_1H,_15N-IPAP_21 _Saveframe_category NMR_applied_experiment _Experiment_name '1H, 15N-IPAP' _Sample_label $sample_2 save_ save_13C-detected_(H)CACO-IPAP_22 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-detected (H)CACO-IPAP' _Sample_label $sample_3 save_ save_HN[C]-S3E_23 _Saveframe_category NMR_applied_experiment _Experiment_name HN[C]-S3E _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 10 . mM pH 6.6 . pH pressure 1 . atm temperature 298.2 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 external 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HN(CO)CA' 13Cali-NOESY-HSQC 15N-NOESY-HSQC '3D TOCSY-HSQC' '3D HCCH-TOCSY' '1D 1H' '3D HNCO' '3D HNCA' '3D HNHA' 13Caro-NOESY-HSQC '3D (H)CC(CO)NH' '3D H(CC)(CO)NH' '1H, 15N-IPAP' '13C-detected (H)CACO-IPAP' HN[C]-S3E stop_ loop_ _Sample_label $sample_2 $sample_1 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_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 2 2 ASP HA H 4.645 0.000 1 2 2 2 ASP HB2 H 2.716 0.000 2 3 2 2 ASP HB3 H 2.583 0.000 2 4 2 2 ASP C C 175.881 0.000 1 5 2 2 ASP CA C 54.475 0.000 1 6 2 2 ASP CB C 41.313 0.075 1 7 3 3 LYS H H 8.439 0.005 1 8 3 3 LYS HA H 4.289 0.002 1 9 3 3 LYS HB2 H 1.822 0.000 2 10 3 3 LYS HB3 H 1.747 0.000 2 11 3 3 LYS HG2 H 1.438 0.001 2 12 3 3 LYS HG3 H 1.397 0.003 2 13 3 3 LYS HD2 H 1.633 0.005 1 14 3 3 LYS HD3 H 1.633 0.005 1 15 3 3 LYS HE2 H 3.005 0.000 1 16 3 3 LYS HE3 H 3.005 0.000 1 17 3 3 LYS C C 176.339 0.000 1 18 3 3 LYS CA C 56.529 0.000 1 19 3 3 LYS CB C 33.036 0.027 1 20 3 3 LYS CG C 24.703 0.019 1 21 3 3 LYS CD C 29.500 0.000 1 22 3 3 LYS CE C 41.690 0.000 1 23 3 3 LYS N N 121.819 0.078 1 24 4 4 GLN H H 8.538 0.013 1 25 4 4 GLN HA H 4.365 0.006 1 26 4 4 GLN HB2 H 2.076 0.004 2 27 4 4 GLN HB3 H 1.964 0.000 2 28 4 4 GLN HG2 H 2.340 0.004 1 29 4 4 GLN HG3 H 2.340 0.004 1 30 4 4 GLN HE21 H 7.582 0.009 2 31 4 4 GLN HE22 H 6.872 0.009 2 32 4 4 GLN C C 176.023 0.000 1 33 4 4 GLN CA C 55.885 0.000 1 34 4 4 GLN CB C 29.500 0.000 1 35 4 4 GLN CG C 33.913 0.022 1 36 4 4 GLN CD C 180.382 0.010 1 37 4 4 GLN N N 121.738 0.055 1 38 4 4 GLN NE2 N 112.500 0.258 1 39 5 5 THR H H 8.202 0.009 1 40 5 5 THR HA H 4.286 0.001 1 41 5 5 THR HB H 4.181 0.006 1 42 5 5 THR HG2 H 1.151 0.003 1 43 5 5 THR C C 174.136 0.000 1 44 5 5 THR CA C 61.971 0.000 1 45 5 5 THR CB C 69.773 0.000 1 46 5 5 THR CG2 C 21.658 0.000 1 47 5 5 THR N N 115.330 0.010 1 48 6 6 HIS H H 8.488 0.008 1 49 6 6 HIS HA H 4.724 0.001 1 50 6 6 HIS HB2 H 3.227 0.006 2 51 6 6 HIS HB3 H 3.114 0.001 2 52 6 6 HIS C C 174.687 0.000 1 53 6 6 HIS CA C 55.496 0.005 1 54 6 6 HIS CB C 30.000 0.000 1 55 6 6 HIS N N 120.793 0.032 1 56 7 7 GLU H H 8.547 0.006 1 57 7 7 GLU HA H 4.312 0.001 1 58 7 7 GLU HB2 H 1.942 0.004 1 59 7 7 GLU HB3 H 1.942 0.004 1 60 7 7 GLU HG2 H 2.231 0.000 1 61 7 7 GLU HG3 H 2.231 0.000 1 62 7 7 GLU C C 176.401 0.000 1 63 7 7 GLU CA C 56.975 0.000 1 64 7 7 GLU CB C 29.850 0.000 1 65 7 7 GLU CG C 36.300 0.000 1 66 7 7 GLU N N 122.509 0.044 1 67 8 8 THR H H 8.202 0.011 1 68 8 8 THR HA H 4.339 0.001 1 69 8 8 THR HB H 4.211 0.006 1 70 8 8 THR HG2 H 1.192 0.003 1 71 8 8 THR C C 174.110 0.000 1 72 8 8 THR CA C 61.896 0.062 1 73 8 8 THR CB C 69.774 0.003 1 74 8 8 THR CG2 C 21.584 0.016 1 75 8 8 THR N N 115.134 0.126 1 76 9 9 GLU H H 8.452 0.009 1 77 9 9 GLU HA H 4.345 0.006 1 78 9 9 GLU HB2 H 2.082 0.004 2 79 9 9 GLU HB3 H 1.963 0.009 2 80 9 9 GLU HG2 H 2.273 0.004 1 81 9 9 GLU HG3 H 2.273 0.004 1 82 9 9 GLU C C 176.005 0.000 1 83 9 9 GLU CA C 56.475 0.000 1 84 9 9 GLU CB C 30.200 0.000 1 85 9 9 GLU CG C 36.000 0.000 1 86 9 9 GLU N N 124.093 0.082 1 87 10 10 LEU H H 8.177 0.009 1 88 10 10 LEU HA H 4.642 0.002 1 89 10 10 LEU HB2 H 1.710 0.002 2 90 10 10 LEU HB3 H 1.581 0.004 2 91 10 10 LEU HG H 1.701 0.006 1 92 10 10 LEU HD1 H 0.885 0.001 2 93 10 10 LEU HD2 H 0.824 0.004 2 94 10 10 LEU C C 177.693 0.000 1 95 10 10 LEU CA C 54.773 0.043 1 96 10 10 LEU CB C 43.720 0.041 1 97 10 10 LEU CG C 27.259 0.020 1 98 10 10 LEU CD1 C 25.599 0.046 2 99 10 10 LEU CD2 C 23.330 0.060 2 100 10 10 LEU N N 123.394 0.085 1 101 11 11 THR H H 8.451 0.006 1 102 11 11 THR HA H 4.567 0.002 1 103 11 11 THR HB H 4.672 0.003 1 104 11 11 THR HG2 H 1.314 0.001 1 105 11 11 THR C C 174.706 0.000 1 106 11 11 THR CA C 60.373 0.041 1 107 11 11 THR CB C 71.474 0.050 1 108 11 11 THR CG2 C 21.855 0.037 1 109 11 11 THR N N 112.554 0.038 1 110 12 12 PHE H H 8.752 0.009 1 111 12 12 PHE HA H 3.255 0.004 1 112 12 12 PHE HB2 H 2.574 0.004 2 113 12 12 PHE HB3 H 2.433 0.008 2 114 12 12 PHE HD1 H 6.712 0.004 3 115 12 12 PHE HD2 H 6.712 0.004 3 116 12 12 PHE HE1 H 7.102 0.004 3 117 12 12 PHE HE2 H 7.102 0.004 3 118 12 12 PHE HZ H 6.858 0.004 1 119 12 12 PHE C C 176.320 0.000 1 120 12 12 PHE CA C 60.343 0.052 1 121 12 12 PHE CB C 38.836 0.113 1 122 12 12 PHE CD1 C 131.799 0.048 3 123 12 12 PHE CD2 C 131.799 0.048 3 124 12 12 PHE CE1 C 131.035 0.100 3 125 12 12 PHE CE2 C 131.035 0.100 3 126 12 12 PHE CZ C 129.058 0.059 1 127 12 12 PHE N N 122.544 0.023 1 128 13 13 ASP H H 8.102 0.009 1 129 13 13 ASP HA H 3.807 0.003 1 130 13 13 ASP HB2 H 2.463 0.008 2 131 13 13 ASP HB3 H 2.370 0.003 2 132 13 13 ASP C C 178.795 0.000 1 133 13 13 ASP CA C 57.511 0.062 1 134 13 13 ASP CB C 40.452 0.046 1 135 13 13 ASP N N 115.959 0.024 1 136 14 14 GLN H H 7.550 0.007 1 137 14 14 GLN HA H 4.027 0.005 1 138 14 14 GLN HB2 H 2.373 0.002 1 139 14 14 GLN HB3 H 2.373 0.002 1 140 14 14 GLN HG2 H 2.398 0.000 2 141 14 14 GLN HG3 H 2.377 0.002 2 142 14 14 GLN HE21 H 7.511 0.009 2 143 14 14 GLN HE22 H 6.738 0.010 2 144 14 14 GLN C C 178.978 0.000 1 145 14 14 GLN CA C 58.809 0.008 1 146 14 14 GLN CB C 29.460 0.041 1 147 14 14 GLN CG C 34.813 0.053 1 148 14 14 GLN CD C 179.858 0.012 1 149 14 14 GLN N N 119.382 0.031 1 150 14 14 GLN NE2 N 110.773 0.186 1 151 15 15 VAL H H 8.294 0.006 1 152 15 15 VAL HA H 3.545 0.002 1 153 15 15 VAL HB H 1.976 0.003 1 154 15 15 VAL HG1 H 1.208 0.003 2 155 15 15 VAL HG2 H 0.945 0.002 2 156 15 15 VAL C C 177.973 0.000 1 157 15 15 VAL CA C 67.149 0.016 1 158 15 15 VAL CB C 31.412 0.094 1 159 15 15 VAL CG1 C 24.523 0.038 2 160 15 15 VAL CG2 C 21.992 0.028 2 161 15 15 VAL N N 122.167 0.048 1 162 16 16 LYS H H 8.062 0.007 1 163 16 16 LYS HA H 3.508 0.007 1 164 16 16 LYS HB2 H 1.210 0.004 2 165 16 16 LYS HB3 H 1.166 0.007 2 166 16 16 LYS HG2 H 0.451 0.066 2 167 16 16 LYS HG3 H 0.175 0.003 2 168 16 16 LYS HD2 H 0.834 0.006 1 169 16 16 LYS HD3 H 0.834 0.006 1 170 16 16 LYS HE2 H 2.197 0.004 2 171 16 16 LYS HE3 H 1.730 0.010 2 172 16 16 LYS C C 178.422 0.000 1 173 16 16 LYS CA C 60.504 0.040 1 174 16 16 LYS CB C 31.808 0.075 1 175 16 16 LYS CG C 25.246 0.023 1 176 16 16 LYS CD C 29.550 0.021 1 177 16 16 LYS CE C 41.000 0.049 1 178 16 16 LYS N N 119.185 0.048 1 179 17 17 GLU H H 7.737 0.007 1 180 17 17 GLU HA H 4.043 0.004 1 181 17 17 GLU HB2 H 2.105 0.004 1 182 17 17 GLU HB3 H 2.105 0.004 1 183 17 17 GLU HG2 H 2.369 0.002 1 184 17 17 GLU HG3 H 2.369 0.002 1 185 17 17 GLU C C 178.967 0.000 1 186 17 17 GLU CA C 59.637 0.173 1 187 17 17 GLU CB C 29.390 0.046 1 188 17 17 GLU CG C 36.011 0.012 1 189 17 17 GLU N N 119.089 0.049 1 190 18 18 GLN H H 7.905 0.006 1 191 18 18 GLN HA H 4.090 0.002 1 192 18 18 GLN HB2 H 2.169 0.015 1 193 18 18 GLN HB3 H 2.169 0.015 1 194 18 18 GLN HG2 H 2.691 0.002 2 195 18 18 GLN HG3 H 2.399 0.005 2 196 18 18 GLN HE21 H 7.531 0.011 2 197 18 18 GLN HE22 H 6.645 0.014 2 198 18 18 GLN C C 179.764 0.000 1 199 18 18 GLN CA C 59.302 0.083 1 200 18 18 GLN CB C 28.535 0.051 1 201 18 18 GLN CG C 34.102 0.056 1 202 18 18 GLN CD C 179.690 0.012 1 203 18 18 GLN N N 118.982 0.030 1 204 18 18 GLN NE2 N 110.388 0.163 1 205 19 19 LEU H H 8.523 0.006 1 206 19 19 LEU HA H 4.119 0.003 1 207 19 19 LEU HB2 H 2.181 0.006 2 208 19 19 LEU HB3 H 1.668 0.005 2 209 19 19 LEU HG H 1.791 0.009 1 210 19 19 LEU HD1 H 1.007 0.001 2 211 19 19 LEU HD2 H 0.991 0.001 2 212 19 19 LEU C C 178.651 0.000 1 213 19 19 LEU CA C 58.148 0.105 1 214 19 19 LEU CB C 42.776 0.047 1 215 19 19 LEU CG C 27.348 0.083 1 216 19 19 LEU CD1 C 27.191 0.033 2 217 19 19 LEU CD2 C 24.781 0.031 2 218 19 19 LEU N N 122.731 0.035 1 219 20 20 THR H H 8.837 0.014 1 220 20 20 THR HA H 3.715 0.010 1 221 20 20 THR HB H 4.447 0.004 1 222 20 20 THR HG1 H 5.898 0.004 1 223 20 20 THR HG2 H 1.258 0.001 1 224 20 20 THR C C 175.881 0.000 1 225 20 20 THR CA C 67.169 0.036 1 226 20 20 THR CB C 68.530 0.077 1 227 20 20 THR CG2 C 22.492 0.006 1 228 20 20 THR N N 117.871 0.022 1 229 21 21 GLU H H 8.076 0.008 1 230 21 21 GLU HA H 3.991 0.004 1 231 21 21 GLU HB2 H 2.139 0.004 1 232 21 21 GLU HB3 H 2.139 0.004 1 233 21 21 GLU HG2 H 2.344 0.011 1 234 21 21 GLU HG3 H 2.344 0.011 1 235 21 21 GLU C C 179.222 0.000 1 236 21 21 GLU CA C 59.712 0.031 1 237 21 21 GLU CB C 29.310 0.024 1 238 21 21 GLU CG C 36.077 0.013 1 239 21 21 GLU N N 120.100 0.040 1 240 22 22 SER H H 8.057 0.008 1 241 22 22 SER HA H 4.256 0.001 1 242 22 22 SER HB2 H 4.086 0.006 2 243 22 22 SER HB3 H 4.053 0.009 2 244 22 22 SER C C 177.209 0.000 1 245 22 22 SER CA C 61.664 0.015 1 246 22 22 SER CB C 63.142 0.109 1 247 22 22 SER N N 115.444 0.068 1 248 23 23 GLY H H 9.058 0.008 1 249 23 23 GLY HA2 H 3.783 0.003 2 250 23 23 GLY HA3 H 3.371 0.004 2 251 23 23 GLY C C 175.570 0.000 1 252 23 23 GLY CA C 47.529 0.049 1 253 23 23 GLY N N 110.235 0.020 1 254 24 24 LYS H H 8.592 0.007 1 255 24 24 LYS HA H 3.885 0.005 1 256 24 24 LYS HB2 H 1.851 0.002 2 257 24 24 LYS HB3 H 1.777 0.003 2 258 24 24 LYS HG2 H 1.642 0.001 2 259 24 24 LYS HG3 H 1.309 0.007 2 260 24 24 LYS HD2 H 1.663 0.001 2 261 24 24 LYS HD3 H 1.610 0.001 2 262 24 24 LYS HE2 H 2.954 0.001 2 263 24 24 LYS HE3 H 2.911 0.001 2 264 24 24 LYS C C 178.864 0.000 1 265 24 24 LYS CA C 59.542 0.030 1 266 24 24 LYS CB C 32.105 0.037 1 267 24 24 LYS CG C 25.531 0.010 1 268 24 24 LYS CD C 29.401 0.063 1 269 24 24 LYS CE C 41.718 0.036 1 270 24 24 LYS N N 121.326 0.028 1 271 25 25 LYS H H 7.667 0.013 1 272 25 25 LYS HA H 4.105 0.010 1 273 25 25 LYS HB2 H 1.987 0.002 1 274 25 25 LYS HB3 H 1.987 0.002 1 275 25 25 LYS HG2 H 1.606 0.001 2 276 25 25 LYS HG3 H 1.475 0.003 2 277 25 25 LYS HD2 H 1.714 0.002 1 278 25 25 LYS HD3 H 1.714 0.002 1 279 25 25 LYS HE2 H 2.990 0.004 1 280 25 25 LYS HE3 H 2.990 0.004 1 281 25 25 LYS C C 178.443 0.000 1 282 25 25 LYS CA C 59.388 0.005 1 283 25 25 LYS CB C 32.725 0.009 1 284 25 25 LYS CG C 25.221 0.043 1 285 25 25 LYS CD C 29.162 0.059 1 286 25 25 LYS CE C 42.128 0.076 1 287 25 25 LYS N N 118.631 0.034 1 288 26 26 ARG H H 8.050 0.005 1 289 26 26 ARG HA H 4.283 0.020 1 290 26 26 ARG HB2 H 2.102 0.002 2 291 26 26 ARG HB3 H 2.030 0.002 2 292 26 26 ARG HG2 H 1.858 0.010 2 293 26 26 ARG HG3 H 1.795 0.007 2 294 26 26 ARG HD2 H 3.226 0.002 1 295 26 26 ARG HD3 H 3.226 0.002 1 296 26 26 ARG HE H 7.011 0.010 1 297 26 26 ARG C C 177.412 0.000 1 298 26 26 ARG CA C 57.628 0.050 1 299 26 26 ARG CB C 32.764 0.013 1 300 26 26 ARG CG C 27.476 0.058 1 301 26 26 ARG CD C 44.027 0.033 1 302 26 26 ARG CZ C 179.887 0.000 1 303 26 26 ARG N N 115.776 0.176 1 304 26 26 ARG NE N 83.482 0.035 1 305 27 27 GLY H H 8.518 0.313 1 306 27 27 GLY HA2 H 4.323 0.003 2 307 27 27 GLY HA3 H 3.756 0.003 2 308 27 27 GLY C C 173.059 0.000 1 309 27 27 GLY CA C 45.399 0.061 1 310 27 27 GLY N N 109.993 2.120 1 311 28 28 VAL H H 7.090 0.001 1 312 28 28 VAL HA H 5.383 0.003 1 313 28 28 VAL HB H 1.868 0.006 1 314 28 28 VAL HG1 H 0.710 0.006 2 315 28 28 VAL HG2 H 0.726 0.004 2 316 28 28 VAL C C 172.516 0.000 1 317 28 28 VAL CA C 58.683 0.064 1 318 28 28 VAL CB C 35.778 0.078 1 319 28 28 VAL CG1 C 20.755 0.071 2 320 28 28 VAL CG2 C 20.276 0.073 2 321 28 28 VAL N N 117.134 0.016 1 322 29 29 LEU H H 8.273 0.007 1 323 29 29 LEU HA H 4.546 0.003 1 324 29 29 LEU HB2 H 1.286 0.001 2 325 29 29 LEU HB3 H 1.237 0.003 2 326 29 29 LEU HG H 1.423 0.004 1 327 29 29 LEU HD1 H 0.912 0.002 2 328 29 29 LEU HD2 H 0.821 0.001 2 329 29 29 LEU C C 175.294 0.000 1 330 29 29 LEU CA C 53.595 0.039 1 331 29 29 LEU CB C 48.481 0.031 1 332 29 29 LEU CG C 27.220 0.042 1 333 29 29 LEU CD1 C 23.742 0.088 2 334 29 29 LEU CD2 C 26.069 0.038 2 335 29 29 LEU N N 122.797 0.061 1 336 30 30 THR H H 9.009 0.016 1 337 30 30 THR HA H 5.612 0.003 1 338 30 30 THR HB H 4.909 0.002 1 339 30 30 THR HG2 H 1.142 0.003 1 340 30 30 THR C C 176.519 0.000 1 341 30 30 THR CA C 58.074 0.018 1 342 30 30 THR CB C 70.960 0.087 1 343 30 30 THR CG2 C 21.682 0.010 1 344 30 30 THR N N 110.446 0.029 1 345 31 31 TYR H H 8.434 0.010 1 346 31 31 TYR HA H 3.963 0.006 1 347 31 31 TYR HB2 H 3.064 0.010 2 348 31 31 TYR HB3 H 2.603 0.012 2 349 31 31 TYR HD1 H 6.752 0.008 3 350 31 31 TYR HD2 H 6.752 0.008 3 351 31 31 TYR HE1 H 5.941 0.011 3 352 31 31 TYR HE2 H 5.941 0.011 3 353 31 31 TYR C C 179.390 0.000 1 354 31 31 TYR CA C 62.791 0.007 1 355 31 31 TYR CB C 38.387 0.028 1 356 31 31 TYR CD1 C 132.724 0.030 3 357 31 31 TYR CD2 C 132.724 0.030 3 358 31 31 TYR CE1 C 118.008 0.032 3 359 31 31 TYR CE2 C 118.008 0.032 3 360 31 31 TYR N N 120.283 0.016 1 361 32 32 GLU H H 9.761 0.011 1 362 32 32 GLU HA H 4.047 0.002 1 363 32 32 GLU HB2 H 2.216 0.000 2 364 32 32 GLU HB3 H 1.917 0.003 2 365 32 32 GLU HG2 H 2.674 0.002 2 366 32 32 GLU HG3 H 2.330 0.004 2 367 32 32 GLU C C 178.985 0.000 1 368 32 32 GLU CA C 61.655 0.015 1 369 32 32 GLU CB C 28.291 0.046 1 370 32 32 GLU CG C 38.284 0.065 1 371 32 32 GLU N N 119.417 0.026 1 372 33 33 GLU H H 8.602 0.009 1 373 33 33 GLU HA H 4.310 0.005 1 374 33 33 GLU HB2 H 2.275 0.007 2 375 33 33 GLU HB3 H 1.952 0.003 2 376 33 33 GLU HG2 H 2.717 0.003 2 377 33 33 GLU HG3 H 2.099 0.001 2 378 33 33 GLU C C 178.646 0.000 1 379 33 33 GLU CA C 58.913 0.077 1 380 33 33 GLU CB C 29.030 0.091 1 381 33 33 GLU CG C 36.579 0.019 1 382 33 33 GLU N N 123.165 0.037 1 383 34 34 ILE H H 7.616 0.006 1 384 34 34 ILE HA H 3.727 0.002 1 385 34 34 ILE HB H 2.138 0.003 1 386 34 34 ILE HG12 H 2.051 0.002 1 387 34 34 ILE HG13 H 1.050 0.012 1 388 34 34 ILE HG2 H 1.210 0.005 1 389 34 34 ILE HD1 H 0.832 0.003 1 390 34 34 ILE C C 177.211 0.000 1 391 34 34 ILE CA C 65.823 0.040 1 392 34 34 ILE CB C 38.768 0.023 1 393 34 34 ILE CG1 C 29.533 0.046 1 394 34 34 ILE CG2 C 18.046 0.057 1 395 34 34 ILE CD1 C 15.107 0.021 1 396 34 34 ILE N N 121.150 0.017 1 397 35 35 ALA H H 8.290 0.008 1 398 35 35 ALA HA H 4.058 0.002 1 399 35 35 ALA HB H 1.564 0.001 1 400 35 35 ALA C C 181.024 0.000 1 401 35 35 ALA CA C 55.272 0.037 1 402 35 35 ALA CB C 18.105 0.009 1 403 35 35 ALA N N 120.410 0.032 1 404 36 36 GLU H H 8.198 0.008 1 405 36 36 GLU HA H 4.100 0.002 1 406 36 36 GLU HB2 H 2.178 0.011 1 407 36 36 GLU HB3 H 2.178 0.011 1 408 36 36 GLU HG2 H 2.362 0.005 1 409 36 36 GLU HG3 H 2.362 0.005 1 410 36 36 GLU C C 179.969 0.000 1 411 36 36 GLU CA C 59.475 0.000 1 412 36 36 GLU CB C 29.500 0.000 1 413 36 36 GLU CG C 35.800 0.000 1 414 36 36 GLU N N 117.866 0.019 1 415 37 37 ARG H H 8.036 0.007 1 416 37 37 ARG HA H 4.325 0.001 1 417 37 37 ARG HB2 H 2.066 0.000 2 418 37 37 ARG HB3 H 1.980 0.000 2 419 37 37 ARG HG2 H 1.981 0.002 2 420 37 37 ARG HG3 H 1.917 0.002 2 421 37 37 ARG HD2 H 3.325 0.007 2 422 37 37 ARG HD3 H 3.287 0.012 2 423 37 37 ARG HE H 7.650 0.012 1 424 37 37 ARG C C 178.538 0.000 1 425 37 37 ARG CA C 57.633 0.022 1 426 37 37 ARG CB C 29.696 0.049 1 427 37 37 ARG CG C 26.936 0.033 1 428 37 37 ARG CD C 42.472 0.047 1 429 37 37 ARG CZ C 179.920 0.000 1 430 37 37 ARG N N 117.769 0.036 1 431 37 37 ARG NE N 83.967 0.025 1 432 38 38 MET H H 8.172 0.011 1 433 38 38 MET HA H 4.883 0.002 1 434 38 38 MET HB2 H 2.445 0.004 2 435 38 38 MET HB3 H 2.205 0.003 2 436 38 38 MET HG2 H 2.662 0.003 1 437 38 38 MET HG3 H 2.662 0.003 1 438 38 38 MET HE H 1.547 0.005 1 439 38 38 MET C C 177.592 0.000 1 440 38 38 MET CA C 55.871 0.029 1 441 38 38 MET CB C 32.677 0.036 1 442 38 38 MET CG C 34.334 0.040 1 443 38 38 MET CE C 18.755 0.021 1 444 38 38 MET N N 114.754 0.025 1 445 39 39 SER H H 7.639 0.012 1 446 39 39 SER HA H 4.243 0.003 1 447 39 39 SER HB2 H 4.200 0.004 2 448 39 39 SER HB3 H 4.051 0.005 2 449 39 39 SER C C 175.603 0.000 1 450 39 39 SER CA C 61.933 0.064 1 451 39 39 SER CB C 63.220 0.035 1 452 39 39 SER N N 116.017 0.025 1 453 40 40 SER H H 8.040 0.003 1 454 40 40 SER HA H 4.270 0.004 1 455 40 40 SER HB2 H 3.545 0.004 2 456 40 40 SER HB3 H 3.414 0.003 2 457 40 40 SER C C 173.662 0.000 1 458 40 40 SER CA C 59.663 0.005 1 459 40 40 SER CB C 63.023 0.032 1 460 40 40 SER N N 115.575 0.022 1 461 41 41 PHE H H 7.724 0.010 1 462 41 41 PHE HA H 4.712 0.002 1 463 41 41 PHE HB2 H 3.136 0.004 2 464 41 41 PHE HB3 H 2.807 0.003 2 465 41 41 PHE HD1 H 7.366 0.005 3 466 41 41 PHE HD2 H 7.366 0.005 3 467 41 41 PHE HE1 H 7.432 0.008 3 468 41 41 PHE HE2 H 7.432 0.008 3 469 41 41 PHE HZ H 7.144 0.005 1 470 41 41 PHE C C 174.617 0.000 1 471 41 41 PHE CA C 57.040 0.030 1 472 41 41 PHE CB C 40.506 0.060 1 473 41 41 PHE CD1 C 131.989 0.083 3 474 41 41 PHE CD2 C 131.989 0.083 3 475 41 41 PHE CE1 C 131.472 0.107 3 476 41 41 PHE CE2 C 131.472 0.107 3 477 41 41 PHE CZ C 129.885 0.019 1 478 41 41 PHE N N 119.827 0.060 1 479 42 42 GLU H H 8.379 0.008 1 480 42 42 GLU HA H 4.309 0.007 1 481 42 42 GLU HB2 H 1.977 0.003 1 482 42 42 GLU HB3 H 1.977 0.003 1 483 42 42 GLU HG2 H 2.206 0.001 2 484 42 42 GLU HG3 H 2.163 0.001 2 485 42 42 GLU C C 175.130 0.000 1 486 42 42 GLU CA C 56.234 0.076 1 487 42 42 GLU CB C 28.538 0.026 1 488 42 42 GLU CG C 36.049 0.025 1 489 42 42 GLU N N 121.057 0.065 1 490 43 43 ILE H H 8.087 0.010 1 491 43 43 ILE HA H 4.141 0.003 1 492 43 43 ILE HB H 1.678 0.003 1 493 43 43 ILE HG12 H 1.176 0.006 1 494 43 43 ILE HG13 H 1.023 0.006 1 495 43 43 ILE HG2 H 0.706 0.006 1 496 43 43 ILE HD1 H 0.491 0.004 1 497 43 43 ILE C C 176.155 0.000 1 498 43 43 ILE CA C 59.401 0.010 1 499 43 43 ILE CB C 39.373 0.045 1 500 43 43 ILE CG1 C 26.655 0.037 1 501 43 43 ILE CG2 C 17.969 0.050 1 502 43 43 ILE CD1 C 12.668 0.022 1 503 43 43 ILE N N 122.803 0.026 1 504 44 44 GLU H H 8.594 0.005 1 505 44 44 GLU HA H 4.403 0.002 1 506 44 44 GLU HB2 H 2.279 0.004 2 507 44 44 GLU HB3 H 1.950 0.002 2 508 44 44 GLU HG2 H 2.392 0.001 2 509 44 44 GLU HG3 H 2.319 0.004 2 510 44 44 GLU C C 178.071 0.000 1 511 44 44 GLU CA C 55.968 0.018 1 512 44 44 GLU CB C 30.601 0.072 1 513 44 44 GLU CG C 36.277 0.035 1 514 44 44 GLU N N 125.785 0.035 1 515 45 45 SER H H 8.929 0.011 1 516 45 45 SER HA H 4.039 0.003 1 517 45 45 SER HB2 H 3.949 0.007 1 518 45 45 SER HB3 H 3.949 0.007 1 519 45 45 SER C C 176.299 0.000 1 520 45 45 SER CA C 62.227 0.181 1 521 45 45 SER CB C 62.739 0.012 1 522 45 45 SER N N 118.507 0.030 1 523 46 46 ASP H H 8.750 0.009 1 524 46 46 ASP HA H 4.437 0.004 1 525 46 46 ASP HB2 H 2.731 0.002 2 526 46 46 ASP HB3 H 2.673 0.001 2 527 46 46 ASP C C 178.483 0.000 1 528 46 46 ASP CA C 56.949 0.039 1 529 46 46 ASP CB C 39.507 0.031 1 530 46 46 ASP N N 119.682 0.028 1 531 47 47 GLN H H 7.460 0.008 1 532 47 47 GLN HA H 4.162 0.005 1 533 47 47 GLN HB2 H 2.199 0.001 2 534 47 47 GLN HB3 H 2.044 0.000 2 535 47 47 GLN HG2 H 2.383 0.002 2 536 47 47 GLN HG3 H 2.330 0.002 2 537 47 47 GLN HE21 H 7.582 0.015 2 538 47 47 GLN HE22 H 6.735 0.011 2 539 47 47 GLN C C 179.280 0.000 1 540 47 47 GLN CA C 58.278 0.155 1 541 47 47 GLN CB C 29.008 0.016 1 542 47 47 GLN CG C 34.867 0.033 1 543 47 47 GLN CD C 179.594 0.009 1 544 47 47 GLN N N 119.255 0.012 1 545 47 47 GLN NE2 N 112.622 0.215 1 546 48 48 MET H H 7.742 0.009 1 547 48 48 MET HA H 4.357 0.003 1 548 48 48 MET HB2 H 2.037 0.004 2 549 48 48 MET HB3 H 1.925 0.002 2 550 48 48 MET HG2 H 2.434 0.003 1 551 48 48 MET HG3 H 2.434 0.003 1 552 48 48 MET HE H 2.045 0.000 1 553 48 48 MET C C 176.972 0.000 1 554 48 48 MET CA C 56.545 0.048 1 555 48 48 MET CB C 29.920 0.108 1 556 48 48 MET CG C 31.629 0.040 1 557 48 48 MET CE C 16.567 0.010 1 558 48 48 MET N N 121.048 0.025 1 559 49 49 ASP H H 8.219 0.011 1 560 49 49 ASP HA H 4.448 0.005 1 561 49 49 ASP HB2 H 2.794 0.004 2 562 49 49 ASP HB3 H 2.740 0.007 2 563 49 49 ASP C C 179.374 0.000 1 564 49 49 ASP CA C 57.805 0.063 1 565 49 49 ASP CB C 39.996 0.104 1 566 49 49 ASP N N 119.343 0.012 1 567 50 50 GLU H H 7.715 0.014 1 568 50 50 GLU HA H 4.132 0.003 1 569 50 50 GLU HB2 H 2.124 0.004 1 570 50 50 GLU HB3 H 2.124 0.004 1 571 50 50 GLU HG2 H 2.503 0.005 1 572 50 50 GLU HG3 H 2.503 0.005 1 573 50 50 GLU C C 178.902 0.000 1 574 50 50 GLU CA C 59.418 0.112 1 575 50 50 GLU CB C 29.580 0.000 1 576 50 50 GLU CG C 36.306 0.000 1 577 50 50 GLU N N 119.004 0.043 1 578 51 51 TYR H H 7.655 0.007 1 579 51 51 TYR HA H 4.838 0.003 1 580 51 51 TYR HB2 H 3.128 0.007 2 581 51 51 TYR HB3 H 3.085 0.002 2 582 51 51 TYR HD1 H 7.053 0.001 3 583 51 51 TYR HD2 H 7.053 0.001 3 584 51 51 TYR HE1 H 6.560 0.005 3 585 51 51 TYR HE2 H 6.560 0.005 3 586 51 51 TYR C C 177.466 0.000 1 587 51 51 TYR CA C 59.774 0.032 1 588 51 51 TYR CB C 37.349 0.040 1 589 51 51 TYR CD1 C 132.375 0.000 3 590 51 51 TYR CD2 C 132.375 0.000 3 591 51 51 TYR CE1 C 117.529 0.011 3 592 51 51 TYR CE2 C 117.529 0.011 3 593 51 51 TYR N N 122.787 0.032 1 594 52 52 TYR H H 8.659 0.014 1 595 52 52 TYR HA H 4.299 0.007 1 596 52 52 TYR HB2 H 3.281 0.012 2 597 52 52 TYR HB3 H 3.188 0.013 2 598 52 52 TYR HD1 H 7.056 0.002 3 599 52 52 TYR HD2 H 7.056 0.002 3 600 52 52 TYR HE1 H 6.853 0.006 3 601 52 52 TYR HE2 H 6.853 0.006 3 602 52 52 TYR C C 180.162 0.000 1 603 52 52 TYR CA C 58.556 0.034 1 604 52 52 TYR CB C 36.438 0.035 1 605 52 52 TYR CD1 C 132.066 0.000 3 606 52 52 TYR CD2 C 132.066 0.000 3 607 52 52 TYR CE1 C 117.944 0.036 3 608 52 52 TYR CE2 C 117.944 0.036 3 609 52 52 TYR N N 118.730 0.022 1 610 53 53 GLU H H 8.141 0.007 1 611 53 53 GLU HA H 4.090 0.000 1 612 53 53 GLU HB2 H 2.226 0.004 1 613 53 53 GLU HB3 H 2.226 0.004 1 614 53 53 GLU HG2 H 2.481 0.011 1 615 53 53 GLU HG3 H 2.481 0.011 1 616 53 53 GLU C C 178.806 0.000 1 617 53 53 GLU CA C 59.475 0.000 1 618 53 53 GLU CB C 29.136 0.000 1 619 53 53 GLU CG C 36.000 0.000 1 620 53 53 GLU N N 120.614 0.027 1 621 54 54 PHE H H 8.209 0.009 1 622 54 54 PHE HA H 4.326 0.004 1 623 54 54 PHE HB2 H 3.512 0.002 2 624 54 54 PHE HB3 H 3.414 0.002 2 625 54 54 PHE HD1 H 7.275 0.002 3 626 54 54 PHE HD2 H 7.275 0.002 3 627 54 54 PHE HE1 H 7.490 0.008 3 628 54 54 PHE HE2 H 7.490 0.008 3 629 54 54 PHE HZ H 7.304 0.005 1 630 54 54 PHE C C 177.375 0.000 1 631 54 54 PHE CA C 60.963 0.102 1 632 54 54 PHE CB C 38.709 0.032 1 633 54 54 PHE CD1 C 132.354 0.047 3 634 54 54 PHE CD2 C 132.354 0.047 3 635 54 54 PHE CE1 C 131.960 0.083 3 636 54 54 PHE CE2 C 131.960 0.083 3 637 54 54 PHE CZ C 129.863 0.043 1 638 54 54 PHE N N 123.495 0.022 1 639 55 55 LEU H H 8.613 0.008 1 640 55 55 LEU HA H 3.455 0.002 1 641 55 55 LEU HB2 H 1.898 0.003 2 642 55 55 LEU HB3 H 0.940 0.004 2 643 55 55 LEU HG H 1.170 0.006 1 644 55 55 LEU HD1 H 0.696 0.003 2 645 55 55 LEU HD2 H 0.471 0.011 2 646 55 55 LEU C C 179.541 0.000 1 647 55 55 LEU CA C 58.071 0.012 1 648 55 55 LEU CB C 41.375 0.035 1 649 55 55 LEU CG C 26.656 0.019 1 650 55 55 LEU CD1 C 22.426 0.032 2 651 55 55 LEU CD2 C 27.578 0.028 2 652 55 55 LEU N N 120.575 0.019 1 653 56 56 GLY H H 7.831 0.008 1 654 56 56 GLY HA2 H 3.937 0.003 2 655 56 56 GLY HA3 H 3.901 0.001 2 656 56 56 GLY C C 178.271 0.000 1 657 56 56 GLY CA C 47.443 0.079 1 658 56 56 GLY N N 105.878 0.021 1 659 57 57 GLU H H 7.945 0.009 1 660 57 57 GLU HA H 4.033 0.003 1 661 57 57 GLU HB2 H 2.205 0.007 2 662 57 57 GLU HB3 H 2.084 0.004 2 663 57 57 GLU HG2 H 2.456 0.004 1 664 57 57 GLU HG3 H 2.456 0.004 1 665 57 57 GLU C C 178.245 0.000 1 666 57 57 GLU CA C 58.814 0.023 1 667 57 57 GLU CB C 29.044 0.184 1 668 57 57 GLU CG C 36.100 0.000 1 669 57 57 GLU N N 123.867 0.014 1 670 58 58 GLN H H 7.537 0.007 1 671 58 58 GLN HA H 4.011 0.004 1 672 58 58 GLN HB2 H 2.121 0.004 2 673 58 58 GLN HB3 H 1.717 0.001 2 674 58 58 GLN HG2 H 1.745 0.007 2 675 58 58 GLN HG3 H 1.343 0.005 2 676 58 58 GLN HE21 H 6.791 0.006 2 677 58 58 GLN HE22 H 6.499 0.012 2 678 58 58 GLN C C 175.422 0.000 1 679 58 58 GLN CA C 54.474 0.044 1 680 58 58 GLN CB C 28.170 0.052 1 681 58 58 GLN CG C 33.223 0.022 1 682 58 58 GLN CD C 179.369 0.005 1 683 58 58 GLN N N 115.632 0.029 1 684 58 58 GLN NE2 N 116.351 0.124 1 685 59 59 GLY H H 7.678 0.011 1 686 59 59 GLY HA2 H 4.042 0.002 2 687 59 59 GLY HA3 H 3.675 0.003 2 688 59 59 GLY C C 173.713 0.000 1 689 59 59 GLY CA C 45.609 0.019 1 690 59 59 GLY N N 106.797 0.015 1 691 60 60 VAL H H 7.773 0.010 1 692 60 60 VAL HA H 3.547 0.005 1 693 60 60 VAL HB H 1.654 0.004 1 694 60 60 VAL HG1 H 0.523 0.001 2 695 60 60 VAL HG2 H 0.507 0.001 2 696 60 60 VAL C C 174.513 0.000 1 697 60 60 VAL CA C 61.938 0.030 1 698 60 60 VAL CB C 32.168 0.072 1 699 60 60 VAL CG1 C 20.936 0.048 2 700 60 60 VAL CG2 C 20.362 0.026 2 701 60 60 VAL N N 122.237 0.017 1 702 61 61 GLU H H 7.884 0.007 1 703 61 61 GLU HA H 4.097 0.004 1 704 61 61 GLU HB2 H 2.004 0.003 2 705 61 61 GLU HB3 H 1.914 0.004 2 706 61 61 GLU HG2 H 2.276 0.001 2 707 61 61 GLU HG3 H 2.122 0.003 2 708 61 61 GLU C C 173.766 0.000 1 709 61 61 GLU CA C 56.009 0.034 1 710 61 61 GLU CB C 30.552 0.038 1 711 61 61 GLU CG C 35.840 0.051 1 712 61 61 GLU N N 128.498 0.010 1 713 62 62 LEU H H 7.852 0.008 1 714 62 62 LEU HA H 5.063 0.005 1 715 62 62 LEU HB2 H 1.312 0.002 2 716 62 62 LEU HB3 H 0.315 0.003 2 717 62 62 LEU HG H 1.204 0.007 1 718 62 62 LEU HD1 H 0.531 0.002 2 719 62 62 LEU HD2 H 0.339 0.003 2 720 62 62 LEU C C 176.695 0.000 1 721 62 62 LEU CA C 53.222 0.057 1 722 62 62 LEU CB C 42.196 0.029 1 723 62 62 LEU CG C 26.854 0.003 1 724 62 62 LEU CD1 C 25.630 0.056 2 725 62 62 LEU CD2 C 24.615 0.045 2 726 62 62 LEU N N 124.466 0.012 1 727 63 63 ILE H H 7.861 0.006 1 728 63 63 ILE HA H 4.708 0.003 1 729 63 63 ILE HB H 1.839 0.006 1 730 63 63 ILE HG12 H 1.080 0.010 1 731 63 63 ILE HG13 H 0.764 0.004 1 732 63 63 ILE HG2 H 0.721 0.003 1 733 63 63 ILE HD1 H 0.665 0.002 1 734 63 63 ILE C C 174.597 0.000 1 735 63 63 ILE CA C 58.838 0.130 1 736 63 63 ILE CB C 42.362 0.030 1 737 63 63 ILE CG1 C 26.057 0.064 1 738 63 63 ILE CG2 C 17.494 0.063 1 739 63 63 ILE CD1 C 13.363 0.074 1 740 63 63 ILE N N 117.569 0.029 1 741 64 64 SER H H 8.631 0.009 1 742 64 64 SER HA H 5.475 0.010 1 743 64 64 SER HB2 H 3.987 0.001 2 744 64 64 SER HB3 H 3.937 0.008 2 745 64 64 SER C C 175.593 0.000 1 746 64 64 SER CA C 57.047 0.032 1 747 64 64 SER CB C 64.555 0.043 1 748 64 64 SER N N 116.228 0.041 1 749 65 65 GLU H H 9.774 0.016 1 750 65 65 GLU HA H 4.179 0.006 1 751 65 65 GLU HB2 H 1.987 0.005 1 752 65 65 GLU HB3 H 1.987 0.005 1 753 65 65 GLU HG2 H 2.311 0.003 2 754 65 65 GLU HG3 H 2.263 0.002 2 755 65 65 GLU C C 176.352 0.000 1 756 65 65 GLU CA C 57.979 0.100 1 757 65 65 GLU CB C 29.972 0.035 1 758 65 65 GLU CG C 36.017 0.082 1 759 65 65 GLU N N 127.276 0.039 1 760 66 66 ASN H H 8.418 0.006 1 761 66 66 ASN HA H 4.716 0.004 1 762 66 66 ASN HB2 H 2.830 0.005 2 763 66 66 ASN HB3 H 2.716 0.007 2 764 66 66 ASN HD21 H 7.609 0.013 1 765 66 66 ASN HD22 H 6.965 0.011 1 766 66 66 ASN C C 175.018 0.000 1 767 66 66 ASN CA C 53.363 0.041 1 768 66 66 ASN CB C 39.308 0.070 1 769 66 66 ASN CG C 176.853 0.009 1 770 66 66 ASN N N 118.192 0.059 1 771 66 66 ASN ND2 N 113.244 0.202 1 772 67 67 GLU H H 8.245 0.018 1 773 67 67 GLU HA H 4.256 0.006 1 774 67 67 GLU HB2 H 2.089 0.010 2 775 67 67 GLU HB3 H 2.015 0.001 2 776 67 67 GLU HG2 H 2.284 0.001 1 777 67 67 GLU HG3 H 2.284 0.001 1 778 67 67 GLU C C 176.463 0.000 1 779 67 67 GLU CA C 56.966 0.031 1 780 67 67 GLU CB C 30.310 0.000 1 781 67 67 GLU CG C 36.100 0.000 1 782 67 67 GLU N N 121.223 0.026 1 783 68 68 GLU H H 8.369 0.018 1 784 68 68 GLU HA H 4.313 0.002 1 785 68 68 GLU HB2 H 2.075 0.003 2 786 68 68 GLU HB3 H 1.969 0.003 2 787 68 68 GLU HG2 H 2.263 0.009 1 788 68 68 GLU HG3 H 2.263 0.009 1 789 68 68 GLU C C 176.631 0.000 1 790 68 68 GLU CA C 56.991 0.127 1 791 68 68 GLU CB C 30.130 0.000 1 792 68 68 GLU CG C 36.100 0.000 1 793 68 68 GLU N N 121.751 0.100 1 794 69 69 THR H H 8.101 0.027 1 795 69 69 THR HA H 4.301 0.014 1 796 69 69 THR HB H 4.236 0.010 1 797 69 69 THR HG2 H 1.168 0.003 1 798 69 69 THR C C 174.528 0.000 1 799 69 69 THR CA C 62.127 0.012 1 800 69 69 THR CB C 69.744 0.024 1 801 69 69 THR CG2 C 21.679 0.034 1 802 69 69 THR N N 114.972 0.126 1 803 70 70 GLU H H 8.408 0.003 1 804 70 70 GLU HA H 4.273 0.018 1 805 70 70 GLU HB2 H 2.012 0.000 2 806 70 70 GLU HB3 H 1.952 0.010 2 807 70 70 GLU HG2 H 2.237 0.003 1 808 70 70 GLU HG3 H 2.237 0.003 1 809 70 70 GLU C C 175.943 0.000 1 810 70 70 GLU CA C 56.975 0.000 1 811 70 70 GLU CB C 30.280 0.000 1 812 70 70 GLU CG C 36.000 0.000 1 813 70 70 GLU N N 123.143 0.102 1 814 71 71 ASP H H 8.374 0.005 1 815 71 71 ASP HA H 4.590 0.006 1 816 71 71 ASP HB2 H 2.724 0.003 2 817 71 71 ASP HB3 H 2.668 0.016 2 818 71 71 ASP C C 176.355 0.000 1 819 71 71 ASP CA C 54.043 0.038 1 820 71 71 ASP CB C 40.982 0.039 1 821 71 71 ASP N N 121.449 0.119 1 822 72 72 LEU H H 8.185 0.007 1 823 72 72 LEU HA H 4.067 0.001 1 824 72 72 LEU HB2 H 1.630 0.010 2 825 72 72 LEU HB3 H 1.510 0.005 2 826 72 72 LEU HG H 1.596 0.002 1 827 72 72 LEU HD1 H 0.877 0.003 2 828 72 72 LEU HD2 H 0.808 0.002 2 829 72 72 LEU C C 177.956 0.000 1 830 72 72 LEU CA C 56.446 0.022 1 831 72 72 LEU CB C 42.065 0.056 1 832 72 72 LEU CG C 27.005 0.007 1 833 72 72 LEU CD1 C 25.191 0.184 2 834 72 72 LEU CD2 C 23.328 0.020 2 835 72 72 LEU N N 122.667 0.096 1 836 73 73 GLU H H 8.241 0.007 1 837 73 73 GLU HA H 4.072 0.003 1 838 73 73 GLU HB2 H 1.812 0.003 2 839 73 73 GLU HB3 H 1.793 0.002 2 840 73 73 GLU HG2 H 2.148 0.010 2 841 73 73 GLU HG3 H 2.059 0.001 2 842 73 73 GLU C C 176.499 0.000 1 843 73 73 GLU CA C 57.114 0.019 1 844 73 73 GLU CB C 29.781 0.033 1 845 73 73 GLU CG C 36.136 0.008 1 846 73 73 GLU N N 119.119 0.199 1 stop_ save_