data_26031 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of BOLA3 from Homo sapiens ; _BMRB_accession_number 26031 _BMRB_flat_file_name bmr26031.str _Entry_type original _Submission_date 2016-04-11 _Accession_date 2016-04-11 _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 Ciofi-Baffoni Simone . . 2 Nasta Veronica . . 3 Banci Lucia . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 508 "13C chemical shifts" 351 "15N chemical shifts" 87 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-09-02 original BMRB . stop_ _Original_release_date 2016-09-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Mitochondrial Bol1 and Bol3 function as assembly factors for specific iron-sulfur proteins ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27532772 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Uzarska Marta A. . 2 Nasta Veronica . . 3 Weiler Benjamin D. . 4 Spantgar Farah . . 5 Ciofi-Baffoni Simone . . 6 Saviello Maria R. . 7 Gonnelli Leonardo . . 8 Muhlenhoff Ulrich . . 9 Banci Lucia . . 10 Lill Roland . . stop_ _Journal_abbreviation eLife _Journal_volume 5 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e16673 _Page_last e16673 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'BOLA3 from Homo sapiens' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label BOLA3 $BOLA3 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_BOLA3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BOLA3 _Molecular_mass 9306.844 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 81 _Mol_residue_sequence ; ATQTEGELRVTQILKEKFPR ATAIKVTDISGGCGAMYEIK IESEEFKEKRTVQQHQMVNQ ALKEEIKEMHGLRIFTSVPK R ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 27 ALA 2 28 THR 3 29 GLN 4 30 THR 5 31 GLU 6 32 GLY 7 33 GLU 8 34 LEU 9 35 ARG 10 36 VAL 11 37 THR 12 38 GLN 13 39 ILE 14 40 LEU 15 41 LYS 16 42 GLU 17 43 LYS 18 44 PHE 19 45 PRO 20 46 ARG 21 47 ALA 22 48 THR 23 49 ALA 24 50 ILE 25 51 LYS 26 52 VAL 27 53 THR 28 54 ASP 29 55 ILE 30 56 SER 31 57 GLY 32 58 GLY 33 59 CYS 34 60 GLY 35 61 ALA 36 62 MET 37 63 TYR 38 64 GLU 39 65 ILE 40 66 LYS 41 67 ILE 42 68 GLU 43 69 SER 44 70 GLU 45 71 GLU 46 72 PHE 47 73 LYS 48 74 GLU 49 75 LYS 50 76 ARG 51 77 THR 52 78 VAL 53 79 GLN 54 80 GLN 55 81 HIS 56 82 GLN 57 83 MET 58 84 VAL 59 85 ASN 60 86 GLN 61 87 ALA 62 88 LEU 63 89 LYS 64 90 GLU 65 91 GLU 66 92 ILE 67 93 LYS 68 94 GLU 69 95 MET 70 96 HIS 71 97 GLY 72 98 LEU 73 99 ARG 74 100 ILE 75 101 PHE 76 102 THR 77 103 SER 78 104 VAL 79 105 PRO 80 106 LYS 81 107 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value UniProtKB Q53S33 BOLA3_HUMAN . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $BOLA3 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $BOLA3 'recombinant technology' . Escherichia coli BL21(DE3)GOLD pET15 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $BOLA3 0.75 mM 0.5 1 '[U-100% 15N]' 'potassium phosphate' 50 mM . . 'natural abundance' DTT 5 mM . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $BOLA3 0.75 mM 0.5 1 '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 50 mM . . 'natural abundance' DTT 5 mM . . 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BOLA3 1 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' DTT 5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_UNIO _Saveframe_category software _Name UNIO _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'peak picking' 'structure solution' stop_ _Details . save_ save_TALOS+ _Saveframe_category software _Name TALOS+ _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_iCING _Saveframe_category software _Name iCING _Version . loop_ _Vendor _Address _Electronic_address 'Vuister, Sousa da Silva and Doreleijers' . . stop_ loop_ _Task 'structure validation' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'structure validation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name BOLA3 _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 27 1 ALA HA H 4.012 0.020 1 2 27 1 ALA HB H 1.417 0.020 1 3 27 1 ALA CA C 51.665 0.300 1 4 27 1 ALA CB C 19.503 0.300 1 5 28 2 THR HA H 4.274 0.020 1 6 28 2 THR HB H 4.101 0.020 1 7 28 2 THR HG2 H 1.151 0.020 1 8 28 2 THR C C 174.236 0.300 1 9 28 2 THR CA C 61.643 0.300 1 10 28 2 THR CB C 69.482 0.300 1 11 28 2 THR CG2 C 21.410 0.300 1 12 29 3 GLN H H 8.394 0.020 1 13 29 3 GLN HA H 4.673 0.020 1 14 29 3 GLN HB2 H 1.874 0.020 2 15 29 3 GLN HB3 H 2.142 0.020 2 16 29 3 GLN HG2 H 2.310 0.020 2 17 29 3 GLN HG3 H 2.369 0.020 2 18 29 3 GLN HE21 H 7.510 0.020 1 19 29 3 GLN HE22 H 6.710 0.020 1 20 29 3 GLN C C 176.344 0.300 1 21 29 3 GLN CA C 55.783 0.300 1 22 29 3 GLN CB C 31.427 0.300 1 23 29 3 GLN CG C 34.890 0.300 1 24 29 3 GLN N N 123.443 0.300 1 25 29 3 GLN NE2 N 111.800 0.300 1 26 30 4 THR H H 9.253 0.020 1 27 30 4 THR HA H 4.389 0.020 1 28 30 4 THR HB H 4.680 0.020 1 29 30 4 THR HG2 H 1.239 0.020 1 30 30 4 THR C C 174.880 0.300 1 31 30 4 THR CA C 60.544 0.300 1 32 30 4 THR CB C 70.437 0.300 1 33 30 4 THR CG2 C 22.018 0.300 1 34 30 4 THR N N 114.633 0.300 1 35 31 5 GLU H H 8.901 0.020 1 36 31 5 GLU HA H 3.919 0.020 1 37 31 5 GLU HB2 H 1.980 0.020 2 38 31 5 GLU HB3 H 1.940 0.020 2 39 31 5 GLU HG2 H 2.302 0.020 2 40 31 5 GLU HG3 H 2.206 0.020 2 41 31 5 GLU C C 179.428 0.300 1 42 31 5 GLU CA C 59.539 0.300 1 43 31 5 GLU CB C 28.871 0.300 1 44 31 5 GLU CG C 36.042 0.300 1 45 31 5 GLU N N 120.392 0.300 1 46 32 6 GLY H H 8.551 0.020 1 47 32 6 GLY HA2 H 3.755 0.020 2 48 32 6 GLY HA3 H 3.828 0.020 2 49 32 6 GLY C C 175.276 0.300 1 50 32 6 GLY CA C 46.973 0.300 1 51 32 6 GLY N N 107.333 0.300 1 52 33 7 GLU H H 8.094 0.020 1 53 33 7 GLU HA H 3.578 0.020 1 54 33 7 GLU HB2 H 1.839 0.020 2 55 33 7 GLU HB3 H 2.468 0.020 2 56 33 7 GLU HG2 H 2.673 0.020 2 57 33 7 GLU HG3 H 2.113 0.020 2 58 33 7 GLU C C 180.760 0.300 1 59 33 7 GLU CA C 59.356 0.300 1 60 33 7 GLU CB C 29.835 0.300 1 61 33 7 GLU CG C 37.838 0.300 1 62 33 7 GLU N N 120.504 0.300 1 63 34 8 LEU H H 8.281 0.020 1 64 34 8 LEU HA H 3.812 0.020 1 65 34 8 LEU HB2 H 1.686 0.020 2 66 34 8 LEU HB3 H 1.544 0.020 2 67 34 8 LEU HG H 1.515 0.020 1 68 34 8 LEU HD1 H 0.774 0.020 2 69 34 8 LEU HD2 H 0.786 0.020 1 70 34 8 LEU C C 178.510 0.300 1 71 34 8 LEU CA C 58.122 0.300 1 72 34 8 LEU CB C 41.337 0.300 1 73 34 8 LEU CG C 26.496 0.300 1 74 34 8 LEU CD1 C 24.106 0.300 1 75 34 8 LEU CD2 C 23.259 0.300 1 76 34 8 LEU N N 121.855 0.300 1 77 35 9 ARG H H 8.203 0.020 1 78 35 9 ARG HA H 3.934 0.020 1 79 35 9 ARG HB2 H 1.813 0.020 1 80 35 9 ARG HB3 H 1.813 0.020 1 81 35 9 ARG HG2 H 1.548 0.020 2 82 35 9 ARG HG3 H 1.397 0.020 2 83 35 9 ARG HD2 H 3.203 0.020 2 84 35 9 ARG HD3 H 3.067 0.020 2 85 35 9 ARG C C 178.409 0.300 1 86 35 9 ARG CA C 59.175 0.300 1 87 35 9 ARG CB C 29.798 0.300 1 88 35 9 ARG CG C 27.248 0.300 1 89 35 9 ARG CD C 42.697 0.300 1 90 35 9 ARG N N 121.316 0.300 1 91 36 10 VAL H H 8.127 0.020 1 92 36 10 VAL HA H 3.182 0.020 1 93 36 10 VAL HB H 1.578 0.020 1 94 36 10 VAL HG1 H 0.327 0.020 1 95 36 10 VAL HG2 H 0.454 0.020 1 96 36 10 VAL C C 177.214 0.300 1 97 36 10 VAL CA C 66.712 0.300 1 98 36 10 VAL CB C 31.040 0.300 1 99 36 10 VAL CG1 C 22.316 0.300 1 100 36 10 VAL CG2 C 21.842 0.300 1 101 36 10 VAL N N 118.084 0.300 1 102 37 11 THR H H 7.766 0.020 1 103 37 11 THR HA H 4.281 0.020 1 104 37 11 THR HB H 3.437 0.020 1 105 37 11 THR HG2 H 1.079 0.020 1 106 37 11 THR C C 174.631 0.300 1 107 37 11 THR CA C 68.220 0.300 1 108 37 11 THR CB C 68.024 0.300 1 109 37 11 THR CG2 C 20.366 0.300 1 110 37 11 THR N N 115.067 0.300 1 111 38 12 GLN H H 7.975 0.020 1 112 38 12 GLN HA H 3.780 0.020 1 113 38 12 GLN HB2 H 2.128 0.020 2 114 38 12 GLN HB3 H 2.033 0.020 2 115 38 12 GLN HG2 H 2.371 0.020 2 116 38 12 GLN HG3 H 2.297 0.020 2 117 38 12 GLN HE21 H 7.524 0.020 1 118 38 12 GLN HE22 H 6.780 0.020 1 119 38 12 GLN C C 178.410 0.300 1 120 38 12 GLN CA C 58.951 0.300 1 121 38 12 GLN CB C 27.478 0.300 1 122 38 12 GLN CG C 33.123 0.300 1 123 38 12 GLN N N 119.900 0.300 1 124 38 12 GLN NE2 N 111.526 0.300 1 125 39 13 ILE H H 7.757 0.020 1 126 39 13 ILE HA H 3.649 0.020 1 127 39 13 ILE HB H 1.646 0.020 1 128 39 13 ILE HG12 H 0.999 0.020 2 129 39 13 ILE HG13 H 1.644 0.020 2 130 39 13 ILE HG2 H 0.751 0.020 1 131 39 13 ILE HD1 H 0.668 0.020 1 132 39 13 ILE C C 178.334 0.300 1 133 39 13 ILE CA C 64.519 0.300 1 134 39 13 ILE CB C 37.924 0.300 1 135 39 13 ILE CG1 C 28.150 0.300 1 136 39 13 ILE CG2 C 17.598 0.300 1 137 39 13 ILE CD1 C 13.770 0.300 1 138 39 13 ILE N N 119.603 0.300 1 139 40 14 LEU H H 7.950 0.020 1 140 40 14 LEU HA H 3.983 0.020 1 141 40 14 LEU HB2 H 2.031 0.020 2 142 40 14 LEU HB3 H 1.218 0.020 2 143 40 14 LEU HG H 1.906 0.020 1 144 40 14 LEU HD1 H 0.602 0.020 2 145 40 14 LEU HD2 H 0.819 0.020 1 146 40 14 LEU C C 178.009 0.300 1 147 40 14 LEU CA C 57.879 0.300 1 148 40 14 LEU CB C 41.708 0.300 1 149 40 14 LEU CG C 25.902 0.300 1 150 40 14 LEU CD1 C 27.543 0.300 1 151 40 14 LEU CD2 C 22.131 0.300 1 152 40 14 LEU N N 117.998 0.300 1 153 41 15 LYS H H 8.506 0.020 1 154 41 15 LYS HA H 3.778 0.020 1 155 41 15 LYS HB2 H 1.781 0.020 2 156 41 15 LYS HB3 H 1.731 0.020 2 157 41 15 LYS HG2 H 1.481 0.020 2 158 41 15 LYS HG3 H 1.315 0.020 2 159 41 15 LYS HD2 H 1.585 0.020 2 160 41 15 LYS HD3 H 1.513 0.020 2 161 41 15 LYS HE2 H 2.817 0.020 2 162 41 15 LYS HE3 H 2.929 0.020 2 163 41 15 LYS C C 178.645 0.300 1 164 41 15 LYS CA C 58.853 0.300 1 165 41 15 LYS CB C 31.973 0.300 1 166 41 15 LYS CG C 25.248 0.300 1 167 41 15 LYS CD C 28.812 0.300 1 168 41 15 LYS CE C 41.648 0.300 1 169 41 15 LYS N N 119.079 0.300 1 170 42 16 GLU H H 7.394 0.020 1 171 42 16 GLU HA H 3.902 0.020 1 172 42 16 GLU HB2 H 1.966 0.020 2 173 42 16 GLU HB3 H 2.056 0.020 2 174 42 16 GLU HG2 H 2.334 0.020 2 175 42 16 GLU HG3 H 2.087 0.020 2 176 42 16 GLU C C 178.350 0.300 1 177 42 16 GLU CA C 58.222 0.300 1 178 42 16 GLU CB C 29.245 0.300 1 179 42 16 GLU CG C 36.081 0.300 1 180 42 16 GLU N N 116.511 0.300 1 181 43 17 LYS H H 7.825 0.020 1 182 43 17 LYS HA H 3.920 0.020 1 183 43 17 LYS HB2 H 1.512 0.020 2 184 43 17 LYS HB3 H 1.282 0.020 2 185 43 17 LYS HG2 H 1.422 0.020 2 186 43 17 LYS HG3 H 1.249 0.020 2 187 43 17 LYS HD2 H 1.406 0.020 2 188 43 17 LYS HD3 H 1.513 0.020 2 189 43 17 LYS HE2 H 2.891 0.020 2 190 43 17 LYS HE3 H 2.870 0.020 2 191 43 17 LYS C C 175.427 0.300 1 192 43 17 LYS CA C 56.066 0.300 1 193 43 17 LYS CB C 32.406 0.300 1 194 43 17 LYS CG C 24.940 0.300 1 195 43 17 LYS CD C 28.160 0.300 1 196 43 17 LYS CE C 41.903 0.300 1 197 43 17 LYS N N 116.802 0.300 1 198 44 18 PHE H H 8.130 0.020 1 199 44 18 PHE HA H 4.814 0.020 1 200 44 18 PHE HB2 H 2.853 0.020 2 201 44 18 PHE HB3 H 3.053 0.020 2 202 44 18 PHE HD1 H 7.176 0.020 1 203 44 18 PHE HD2 H 7.176 0.020 1 204 44 18 PHE HE1 H 6.880 0.020 1 205 44 18 PHE HE2 H 6.880 0.020 1 206 44 18 PHE HZ H 6.760 0.020 1 207 44 18 PHE C C 173.725 0.300 1 208 44 18 PHE CA C 56.062 0.300 1 209 44 18 PHE CB C 37.238 0.300 1 210 44 18 PHE N N 117.654 0.300 1 211 45 19 PRO HA H 4.459 0.020 1 212 45 19 PRO HB2 H 1.888 0.020 2 213 45 19 PRO HB3 H 2.199 0.020 2 214 45 19 PRO HG2 H 1.694 0.020 2 215 45 19 PRO HG3 H 1.868 0.020 2 216 45 19 PRO HD2 H 3.496 0.020 2 217 45 19 PRO HD3 H 3.033 0.020 2 218 45 19 PRO C C 178.342 0.300 1 219 45 19 PRO CA C 64.184 0.300 1 220 45 19 PRO CB C 31.655 0.300 1 221 45 19 PRO CG C 26.823 0.300 1 222 45 19 PRO CD C 50.318 0.300 1 223 46 20 ARG H H 8.710 0.020 1 224 46 20 ARG HA H 4.288 0.020 1 225 46 20 ARG HB2 H 1.921 0.020 2 226 46 20 ARG HB3 H 1.343 0.020 2 227 46 20 ARG HG2 H 1.457 0.020 2 228 46 20 ARG HG3 H 1.324 0.020 2 229 46 20 ARG HD2 H 3.075 0.020 2 230 46 20 ARG HD3 H 2.996 0.020 2 231 46 20 ARG C C 176.710 0.300 1 232 46 20 ARG CA C 54.969 0.300 1 233 46 20 ARG CB C 29.210 0.300 1 234 46 20 ARG CG C 26.967 0.300 1 235 46 20 ARG CD C 43.108 0.300 1 236 46 20 ARG N N 116.625 0.300 1 237 47 21 ALA H H 7.738 0.020 1 238 47 21 ALA HA H 4.254 0.020 1 239 47 21 ALA HB H 1.371 0.020 1 240 47 21 ALA C C 178.076 0.300 1 241 47 21 ALA CA C 53.507 0.300 1 242 47 21 ALA CB C 18.129 0.300 1 243 47 21 ALA N N 124.605 0.300 1 244 48 22 THR H H 8.515 0.020 1 245 48 22 THR HA H 4.146 0.020 1 246 48 22 THR HB H 4.091 0.020 1 247 48 22 THR HG2 H 1.183 0.020 1 248 48 22 THR C C 175.612 0.300 1 249 48 22 THR CA C 62.417 0.300 1 250 48 22 THR CB C 68.210 0.300 1 251 48 22 THR CG2 C 22.896 0.300 1 252 48 22 THR N N 114.737 0.300 1 253 49 23 ALA H H 7.431 0.020 1 254 49 23 ALA HA H 4.455 0.020 1 255 49 23 ALA HB H 1.158 0.020 1 256 49 23 ALA C C 175.168 0.300 1 257 49 23 ALA CA C 52.868 0.300 1 258 49 23 ALA CB C 21.159 0.300 1 259 49 23 ALA N N 122.515 0.300 1 260 50 24 ILE H H 8.130 0.020 1 261 50 24 ILE HA H 4.532 0.020 1 262 50 24 ILE HB H 1.501 0.020 1 263 50 24 ILE HG12 H 1.481 0.020 2 264 50 24 ILE HG13 H 0.741 0.020 2 265 50 24 ILE HG2 H 0.706 0.020 1 266 50 24 ILE HD1 H 0.722 0.020 1 267 50 24 ILE C C 174.140 0.300 1 268 50 24 ILE CA C 61.184 0.300 1 269 50 24 ILE CB C 41.809 0.300 1 270 50 24 ILE CG1 C 27.574 0.300 1 271 50 24 ILE CG2 C 17.911 0.300 1 272 50 24 ILE CD1 C 14.223 0.300 1 273 50 24 ILE N N 121.551 0.300 1 274 51 25 LYS H H 9.165 0.020 1 275 51 25 LYS HA H 4.545 0.020 1 276 51 25 LYS HB2 H 1.652 0.020 2 277 51 25 LYS HB3 H 1.560 0.020 2 278 51 25 LYS HG2 H 1.233 0.020 1 279 51 25 LYS HG3 H 1.233 0.020 1 280 51 25 LYS HD2 H 1.506 0.020 2 281 51 25 LYS HD3 H 1.520 0.020 2 282 51 25 LYS HE2 H 2.784 0.020 1 283 51 25 LYS HE3 H 2.784 0.020 1 284 51 25 LYS C C 173.919 0.300 1 285 51 25 LYS CA C 55.426 0.300 1 286 51 25 LYS CB C 35.349 0.300 1 287 51 25 LYS CG C 24.340 0.300 1 288 51 25 LYS CD C 28.722 0.300 1 289 51 25 LYS CE C 41.656 0.300 1 290 51 25 LYS N N 129.068 0.300 1 291 52 26 VAL H H 8.504 0.020 1 292 52 26 VAL HA H 4.736 0.020 1 293 52 26 VAL HB H 1.712 0.020 1 294 52 26 VAL HG1 H 0.657 0.020 1 295 52 26 VAL HG2 H 0.630 0.020 1 296 52 26 VAL C C 174.502 0.300 1 297 52 26 VAL CA C 60.864 0.300 1 298 52 26 VAL CB C 33.819 0.300 1 299 52 26 VAL CG1 C 21.792 0.300 1 300 52 26 VAL CG2 C 21.581 0.300 1 301 52 26 VAL N N 128.257 0.300 1 302 53 27 THR H H 8.855 0.020 1 303 53 27 THR HA H 4.788 0.020 1 304 53 27 THR HB H 3.780 0.020 1 305 53 27 THR HG2 H 1.091 0.020 1 306 53 27 THR C C 173.526 0.300 1 307 53 27 THR CA C 60.532 0.300 1 308 53 27 THR CB C 71.567 0.300 1 309 53 27 THR CG2 C 21.155 0.300 1 310 53 27 THR N N 121.708 0.300 1 311 54 28 ASP H H 11.385 0.020 1 312 54 28 ASP HA H 4.404 0.020 1 313 54 28 ASP HB2 H 2.940 0.020 2 314 54 28 ASP HB3 H 2.323 0.020 2 315 54 28 ASP C C 176.566 0.300 1 316 54 28 ASP CA C 54.463 0.300 1 317 54 28 ASP CB C 39.418 0.300 1 318 54 28 ASP N N 130.748 0.300 1 319 55 29 ILE H H 7.937 0.020 1 320 55 29 ILE HA H 4.652 0.020 1 321 55 29 ILE HB H 2.107 0.020 1 322 55 29 ILE HG12 H 0.910 0.020 2 323 55 29 ILE HG13 H 0.549 0.020 2 324 55 29 ILE HG2 H 0.772 0.020 1 325 55 29 ILE HD1 H 0.713 0.020 1 326 55 29 ILE C C 175.057 0.300 1 327 55 29 ILE CA C 61.001 0.300 1 328 55 29 ILE CB C 36.276 0.300 1 329 55 29 ILE CG1 C 26.121 0.300 1 330 55 29 ILE CG2 C 17.499 0.300 1 331 55 29 ILE CD1 C 13.510 0.300 1 332 55 29 ILE N N 123.664 0.300 1 333 56 30 SER H H 9.400 0.020 1 334 56 30 SER HA H 4.662 0.020 1 335 56 30 SER HB2 H 4.136 0.020 2 336 56 30 SER HB3 H 3.396 0.020 2 337 56 30 SER C C 175.119 0.300 1 338 56 30 SER CA C 56.523 0.300 1 339 56 30 SER CB C 64.537 0.300 1 340 56 30 SER N N 117.981 0.300 1 341 57 31 GLY H H 8.516 0.020 1 342 57 31 GLY HA2 H 3.915 0.020 2 343 57 31 GLY HA3 H 3.688 0.020 2 344 57 31 GLY C C 175.080 0.300 1 345 57 31 GLY CA C 46.060 0.300 1 346 57 31 GLY N N 111.641 0.300 1 347 58 32 GLY H H 7.661 0.020 1 348 58 32 GLY HA2 H 4.247 0.020 2 349 58 32 GLY HA3 H 3.407 0.020 2 350 58 32 GLY C C 174.502 0.300 1 351 58 32 GLY CA C 45.570 0.300 1 352 58 32 GLY N N 106.115 0.300 1 353 59 33 CYS H H 7.020 0.020 1 354 59 33 CYS HA H 4.473 0.020 1 355 59 33 CYS HB2 H 2.912 0.020 2 356 59 33 CYS HB3 H 2.834 0.020 2 357 59 33 CYS C C 175.368 0.300 1 358 59 33 CYS CA C 58.541 0.300 1 359 59 33 CYS CB C 27.770 0.300 1 360 59 33 CYS N N 114.761 0.300 1 361 60 34 GLY H H 9.370 0.020 1 362 60 34 GLY HA2 H 3.767 0.020 2 363 60 34 GLY HA3 H 3.185 0.020 2 364 60 34 GLY C C 172.663 0.300 1 365 60 34 GLY CA C 45.436 0.300 1 366 60 34 GLY N N 113.138 0.300 1 367 61 35 ALA H H 7.730 0.020 1 368 61 35 ALA HA H 4.216 0.020 1 369 61 35 ALA HB H 1.186 0.020 1 370 61 35 ALA C C 177.156 0.300 1 371 61 35 ALA CA C 52.548 0.300 1 372 61 35 ALA CB C 19.803 0.300 1 373 61 35 ALA N N 120.750 0.300 1 374 62 36 MET H H 7.077 0.020 1 375 62 36 MET HA H 4.854 0.020 1 376 62 36 MET HB2 H 1.561 0.020 1 377 62 36 MET HB3 H 1.561 0.020 1 378 62 36 MET HG2 H 2.251 0.020 2 379 62 36 MET HG3 H 2.084 0.020 2 380 62 36 MET HE H 1.870 0.020 1 381 62 36 MET C C 173.703 0.300 1 382 62 36 MET CA C 54.507 0.300 1 383 62 36 MET CB C 36.533 0.300 1 384 62 36 MET CG C 31.390 0.300 1 385 62 36 MET CE C 16.618 0.300 1 386 62 36 MET N N 114.614 0.300 1 387 63 37 TYR H H 7.568 0.020 1 388 63 37 TYR HA H 5.265 0.020 1 389 63 37 TYR HB2 H 2.529 0.020 2 390 63 37 TYR HB3 H 2.342 0.020 2 391 63 37 TYR HD1 H 6.581 0.020 1 392 63 37 TYR HD2 H 6.581 0.020 1 393 63 37 TYR HE1 H 6.361 0.020 1 394 63 37 TYR HE2 H 6.361 0.020 1 395 63 37 TYR C C 173.969 0.300 1 396 63 37 TYR CA C 56.523 0.300 1 397 63 37 TYR CB C 42.229 0.300 1 398 63 37 TYR N N 118.752 0.300 1 399 64 38 GLU H H 9.509 0.020 1 400 64 38 GLU HA H 5.245 0.020 1 401 64 38 GLU HB2 H 2.002 0.020 2 402 64 38 GLU HB3 H 2.044 0.020 2 403 64 38 GLU HG2 H 2.205 0.020 2 404 64 38 GLU HG3 H 1.875 0.020 2 405 64 38 GLU C C 175.035 0.300 1 406 64 38 GLU CA C 54.650 0.300 1 407 64 38 GLU CB C 32.466 0.300 1 408 64 38 GLU CG C 38.126 0.300 1 409 64 38 GLU N N 122.144 0.300 1 410 65 39 ILE H H 9.125 0.020 1 411 65 39 ILE HA H 4.607 0.020 1 412 65 39 ILE HB H 1.577 0.020 1 413 65 39 ILE HG12 H 1.207 0.020 2 414 65 39 ILE HG13 H 1.009 0.020 2 415 65 39 ILE HG2 H 0.559 0.020 1 416 65 39 ILE HD1 H 0.520 0.020 1 417 65 39 ILE C C 173.304 0.300 1 418 65 39 ILE CA C 59.082 0.300 1 419 65 39 ILE CB C 40.172 0.300 1 420 65 39 ILE CG1 C 27.112 0.300 1 421 65 39 ILE CG2 C 17.472 0.300 1 422 65 39 ILE CD1 C 14.098 0.300 1 423 65 39 ILE N N 128.373 0.300 1 424 66 40 LYS H H 8.990 0.020 1 425 66 40 LYS HA H 5.516 0.020 1 426 66 40 LYS HB2 H 1.639 0.020 2 427 66 40 LYS HB3 H 1.666 0.020 2 428 66 40 LYS HG2 H 1.317 0.020 2 429 66 40 LYS HG3 H 1.138 0.020 2 430 66 40 LYS HD2 H 1.360 0.020 2 431 66 40 LYS HD3 H 1.382 0.020 2 432 66 40 LYS HE2 H 2.476 0.020 2 433 66 40 LYS HE3 H 2.354 0.020 2 434 66 40 LYS C C 175.346 0.300 1 435 66 40 LYS CA C 54.330 0.300 1 436 66 40 LYS CB C 33.857 0.300 1 437 66 40 LYS CG C 24.943 0.300 1 438 66 40 LYS CD C 29.330 0.300 1 439 66 40 LYS CE C 41.344 0.300 1 440 66 40 LYS N N 126.873 0.300 1 441 67 41 ILE H H 8.292 0.020 1 442 67 41 ILE HA H 4.904 0.020 1 443 67 41 ILE HB H 1.404 0.020 1 444 67 41 ILE HG12 H 0.726 0.020 2 445 67 41 ILE HG13 H 1.430 0.020 2 446 67 41 ILE HG2 H 0.607 0.020 1 447 67 41 ILE HD1 H 0.295 0.020 1 448 67 41 ILE C C 172.593 0.300 1 449 67 41 ILE CA C 59.301 0.300 1 450 67 41 ILE CB C 41.682 0.300 1 451 67 41 ILE CG1 C 26.989 0.300 1 452 67 41 ILE CG2 C 16.131 0.300 1 453 67 41 ILE CD1 C 14.971 0.300 1 454 67 41 ILE N N 121.723 0.300 1 455 68 42 GLU H H 8.577 0.020 1 456 68 42 GLU HA H 5.271 0.020 1 457 68 42 GLU HB2 H 1.816 0.020 2 458 68 42 GLU HB3 H 1.655 0.020 2 459 68 42 GLU HG2 H 1.749 0.020 2 460 68 42 GLU HG3 H 1.700 0.020 2 461 68 42 GLU C C 175.745 0.300 1 462 68 42 GLU CA C 53.325 0.300 1 463 68 42 GLU CB C 32.772 0.300 1 464 68 42 GLU CG C 36.349 0.300 1 465 68 42 GLU N N 129.053 0.300 1 466 69 43 SER H H 8.743 0.020 1 467 69 43 SER HA H 4.672 0.020 1 468 69 43 SER HB2 H 3.358 0.020 2 469 69 43 SER HB3 H 2.689 0.020 2 470 69 43 SER C C 175.271 0.300 1 471 69 43 SER CA C 57.391 0.300 1 472 69 43 SER CB C 62.943 0.300 1 473 69 43 SER N N 115.327 0.300 1 474 70 44 GLU H H 9.744 0.020 1 475 70 44 GLU HA H 4.055 0.020 1 476 70 44 GLU HB2 H 1.960 0.020 2 477 70 44 GLU HB3 H 2.013 0.020 2 478 70 44 GLU HG2 H 2.211 0.020 2 479 70 44 GLU HG3 H 2.151 0.020 2 480 70 44 GLU C C 177.987 0.300 1 481 70 44 GLU CA C 58.657 0.300 1 482 70 44 GLU CB C 29.161 0.300 1 483 70 44 GLU CG C 35.638 0.300 1 484 70 44 GLU N N 129.533 0.300 1 485 71 45 GLU H H 8.999 0.020 1 486 71 45 GLU HA H 3.932 0.020 1 487 71 45 GLU HB2 H 1.654 0.020 2 488 71 45 GLU HB3 H 1.579 0.020 2 489 71 45 GLU HG2 H 1.902 0.020 2 490 71 45 GLU HG3 H 1.656 0.020 2 491 71 45 GLU C C 176.098 0.300 1 492 71 45 GLU CA C 57.939 0.300 1 493 71 45 GLU CB C 28.561 0.300 1 494 71 45 GLU CG C 36.683 0.300 1 495 71 45 GLU N N 119.504 0.300 1 496 72 46 PHE H H 6.983 0.020 1 497 72 46 PHE HA H 4.529 0.020 1 498 72 46 PHE HB2 H 3.244 0.020 2 499 72 46 PHE HB3 H 2.835 0.020 2 500 72 46 PHE HD1 H 7.240 0.020 1 501 72 46 PHE HD2 H 7.240 0.020 1 502 72 46 PHE HE1 H 7.095 0.020 1 503 72 46 PHE HE2 H 7.095 0.020 1 504 72 46 PHE HZ H 6.240 0.020 1 505 72 46 PHE C C 175.140 0.300 1 506 72 46 PHE CA C 55.493 0.300 1 507 72 46 PHE CB C 37.633 0.300 1 508 72 46 PHE N N 115.889 0.300 1 509 73 47 LYS H H 7.501 0.020 1 510 73 47 LYS HA H 3.900 0.020 1 511 73 47 LYS HB2 H 1.840 0.020 1 512 73 47 LYS HB3 H 1.840 0.020 1 513 73 47 LYS HG2 H 1.485 0.020 1 514 73 47 LYS HG3 H 1.485 0.020 1 515 73 47 LYS HD2 H 1.684 0.020 2 516 73 47 LYS HD3 H 1.669 0.020 2 517 73 47 LYS HE2 H 2.802 0.020 2 518 73 47 LYS HE3 H 2.897 0.020 2 519 73 47 LYS C C 176.137 0.300 1 520 73 47 LYS CA C 58.442 0.300 1 521 73 47 LYS CB C 32.609 0.300 1 522 73 47 LYS CG C 25.203 0.300 1 523 73 47 LYS CD C 29.719 0.300 1 524 73 47 LYS CE C 41.365 0.300 1 525 73 47 LYS N N 120.336 0.300 1 526 74 48 GLU H H 8.745 0.020 1 527 74 48 GLU HA H 3.904 0.020 1 528 74 48 GLU HB2 H 2.218 0.020 2 529 74 48 GLU HB3 H 2.015 0.020 2 530 74 48 GLU HG2 H 2.144 0.020 2 531 74 48 GLU HG3 H 2.131 0.020 2 532 74 48 GLU C C 175.048 0.300 1 533 74 48 GLU CA C 57.117 0.300 1 534 74 48 GLU CB C 27.154 0.300 1 535 74 48 GLU CG C 36.365 0.300 1 536 74 48 GLU N N 115.890 0.300 1 537 75 49 LYS H H 7.440 0.020 1 538 75 49 LYS HA H 4.612 0.020 1 539 75 49 LYS HB2 H 1.791 0.020 2 540 75 49 LYS HB3 H 1.607 0.020 2 541 75 49 LYS HG2 H 1.448 0.020 2 542 75 49 LYS HG3 H 1.340 0.020 2 543 75 49 LYS HD2 H 1.508 0.020 2 544 75 49 LYS HD3 H 1.490 0.020 2 545 75 49 LYS HE2 H 2.997 0.020 1 546 75 49 LYS HE3 H 2.997 0.020 1 547 75 49 LYS C C 176.881 0.300 1 548 75 49 LYS CA C 53.781 0.300 1 549 75 49 LYS CB C 34.664 0.300 1 550 75 49 LYS CG C 24.651 0.300 1 551 75 49 LYS CD C 28.796 0.300 1 552 75 49 LYS CE C 42.235 0.300 1 553 75 49 LYS N N 117.415 0.300 1 554 76 50 ARG H H 8.792 0.020 1 555 76 50 ARG HA H 4.347 0.020 1 556 76 50 ARG HB2 H 2.109 0.020 2 557 76 50 ARG HB3 H 1.610 0.020 2 558 76 50 ARG HG2 H 1.693 0.020 2 559 76 50 ARG HG3 H 1.735 0.020 2 560 76 50 ARG HD2 H 3.156 0.020 1 561 76 50 ARG HD3 H 3.156 0.020 1 562 76 50 ARG C C 178.209 0.300 1 563 76 50 ARG CA C 55.381 0.300 1 564 76 50 ARG CB C 30.540 0.300 1 565 76 50 ARG CG C 26.718 0.300 1 566 76 50 ARG CD C 42.508 0.300 1 567 76 50 ARG N N 122.653 0.300 1 568 77 51 THR HA H 3.819 0.020 1 569 77 51 THR HB H 3.179 0.020 1 570 77 51 THR HG2 H 0.608 0.020 1 571 77 51 THR C C 175.434 0.300 1 572 77 51 THR CA C 67.427 0.300 1 573 77 51 THR CB C 67.981 0.300 1 574 77 51 THR CG2 C 21.222 0.300 1 575 78 52 VAL H H 8.291 0.020 1 576 78 52 VAL HA H 3.607 0.020 1 577 78 52 VAL HB H 1.850 0.020 1 578 78 52 VAL HG1 H 0.806 0.020 1 579 78 52 VAL HG2 H 0.859 0.020 1 580 78 52 VAL C C 177.854 0.300 1 581 78 52 VAL CA C 65.341 0.300 1 582 78 52 VAL CB C 30.773 0.300 1 583 78 52 VAL CG1 C 20.828 0.300 1 584 78 52 VAL CG2 C 20.755 0.300 1 585 78 52 VAL N N 116.135 0.300 1 586 79 53 GLN H H 6.710 0.020 1 587 79 53 GLN HA H 4.107 0.020 1 588 79 53 GLN HB2 H 2.344 0.020 2 589 79 53 GLN HB3 H 2.017 0.020 2 590 79 53 GLN HG2 H 2.405 0.020 2 591 79 53 GLN HG3 H 2.263 0.020 2 592 79 53 GLN HE21 H 7.659 0.020 1 593 79 53 GLN HE22 H 6.960 0.020 1 594 79 53 GLN C C 178.535 0.300 1 595 79 53 GLN CA C 58.076 0.300 1 596 79 53 GLN CB C 29.176 0.300 1 597 79 53 GLN CG C 36.096 0.300 1 598 79 53 GLN N N 119.013 0.300 1 599 79 53 GLN NE2 N 112.895 0.300 1 600 80 54 GLN H H 7.939 0.020 1 601 80 54 GLN HA H 3.954 0.020 1 602 80 54 GLN HB2 H 2.110 0.020 2 603 80 54 GLN HB3 H 1.175 0.020 2 604 80 54 GLN HG2 H 2.363 0.020 1 605 80 54 GLN HG3 H 2.363 0.020 1 606 80 54 GLN HE21 H 7.444 0.020 1 607 80 54 GLN HE22 H 6.794 0.020 1 608 80 54 GLN C C 177.940 0.300 1 609 80 54 GLN CA C 58.465 0.300 1 610 80 54 GLN CB C 26.975 0.300 1 611 80 54 GLN CG C 33.125 0.300 1 612 80 54 GLN N N 119.825 0.300 1 613 80 54 GLN NE2 N 111.780 0.300 1 614 81 55 HIS H H 8.306 0.020 1 615 81 55 HIS HA H 3.951 0.020 1 616 81 55 HIS HB2 H 2.982 0.020 2 617 81 55 HIS HB3 H 2.839 0.020 2 618 81 55 HIS HD2 H 6.678 0.020 1 619 81 55 HIS HE1 H 7.452 0.020 1 620 81 55 HIS C C 177.811 0.300 1 621 81 55 HIS CA C 58.762 0.300 1 622 81 55 HIS CB C 30.169 0.300 1 623 81 55 HIS N N 116.655 0.300 1 624 81 55 HIS ND1 N 237.803 0.300 1 625 81 55 HIS NE2 N 169.330 0.300 1 626 82 56 GLN H H 7.934 0.020 1 627 82 56 GLN HA H 4.091 0.020 1 628 82 56 GLN HB2 H 2.173 0.020 2 629 82 56 GLN HB3 H 2.129 0.020 2 630 82 56 GLN HG2 H 2.490 0.020 2 631 82 56 GLN HG3 H 2.380 0.020 2 632 82 56 GLN HE21 H 7.350 0.020 1 633 82 56 GLN HE22 H 6.731 0.020 1 634 82 56 GLN C C 178.018 0.300 1 635 82 56 GLN CA C 58.932 0.300 1 636 82 56 GLN CB C 27.469 0.300 1 637 82 56 GLN CG C 33.137 0.300 1 638 82 56 GLN N N 119.582 0.300 1 639 82 56 GLN NE2 N 111.058 0.300 1 640 83 57 MET H H 7.928 0.020 1 641 83 57 MET HA H 4.064 0.020 1 642 83 57 MET HB2 H 2.670 0.020 2 643 83 57 MET HB3 H 2.442 0.020 2 644 83 57 MET HG2 H 2.962 0.020 2 645 83 57 MET HG3 H 2.678 0.020 2 646 83 57 MET HE H 2.120 0.020 1 647 83 57 MET C C 179.230 0.300 1 648 83 57 MET CA C 59.465 0.300 1 649 83 57 MET CB C 34.026 0.300 1 650 83 57 MET CG C 31.393 0.300 1 651 83 57 MET CE C 16.490 0.300 1 652 83 57 MET N N 117.992 0.300 1 653 84 58 VAL H H 7.444 0.020 1 654 84 58 VAL HA H 3.580 0.020 1 655 84 58 VAL HB H 2.093 0.020 1 656 84 58 VAL HG1 H 0.757 0.020 1 657 84 58 VAL HG2 H 0.663 0.020 1 658 84 58 VAL C C 176.333 0.300 1 659 84 58 VAL CA C 66.895 0.300 1 660 84 58 VAL CB C 31.189 0.300 1 661 84 58 VAL CG1 C 22.676 0.300 1 662 84 58 VAL CG2 C 21.421 0.300 1 663 84 58 VAL N N 120.650 0.300 1 664 85 59 ASN H H 8.354 0.020 1 665 85 59 ASN HA H 4.060 0.020 1 666 85 59 ASN HB2 H 2.624 0.020 2 667 85 59 ASN HB3 H 2.639 0.020 2 668 85 59 ASN HD21 H 6.622 0.020 1 669 85 59 ASN HD22 H 6.989 0.020 1 670 85 59 ASN C C 178.004 0.300 1 671 85 59 ASN CA C 56.797 0.300 1 672 85 59 ASN CB C 38.563 0.300 1 673 85 59 ASN N N 117.636 0.300 1 674 85 59 ASN ND2 N 109.705 0.300 1 675 86 60 GLN H H 8.524 0.020 1 676 86 60 GLN HA H 3.842 0.020 1 677 86 60 GLN HB2 H 2.093 0.020 2 678 86 60 GLN HB3 H 1.968 0.020 2 679 86 60 GLN HG2 H 2.386 0.020 1 680 86 60 GLN HG3 H 2.386 0.020 1 681 86 60 GLN HE21 H 7.019 0.020 1 682 86 60 GLN HE22 H 6.688 0.020 1 683 86 60 GLN C C 178.163 0.300 1 684 86 60 GLN CA C 58.442 0.300 1 685 86 60 GLN CB C 27.820 0.300 1 686 86 60 GLN CG C 33.564 0.300 1 687 86 60 GLN N N 116.916 0.300 1 688 86 60 GLN NE2 N 111.571 0.300 1 689 87 61 ALA H H 7.484 0.020 1 690 87 61 ALA HA H 3.984 0.020 1 691 87 61 ALA HB H 1.468 0.020 1 692 87 61 ALA C C 178.159 0.300 1 693 87 61 ALA CA C 54.238 0.300 1 694 87 61 ALA CB C 18.578 0.300 1 695 87 61 ALA N N 120.266 0.300 1 696 88 62 LEU H H 7.196 0.020 1 697 88 62 LEU HA H 4.354 0.020 1 698 88 62 LEU HB2 H 1.580 0.020 1 699 88 62 LEU HB3 H 1.580 0.020 1 700 88 62 LEU HG H 1.626 0.020 1 701 88 62 LEU HD1 H 0.615 0.020 1 702 88 62 LEU HD2 H 0.682 0.020 1 703 88 62 LEU C C 177.310 0.300 1 704 88 62 LEU CA C 54.113 0.300 1 705 88 62 LEU CB C 42.346 0.300 1 706 88 62 LEU CG C 26.367 0.300 1 707 88 62 LEU CD1 C 26.217 0.300 1 708 88 62 LEU CD2 C 23.039 0.300 1 709 88 62 LEU N N 113.307 0.300 1 710 89 63 LYS H H 7.338 0.020 1 711 89 63 LYS HA H 3.966 0.020 1 712 89 63 LYS HB2 H 1.873 0.020 2 713 89 63 LYS HB3 H 1.761 0.020 2 714 89 63 LYS HG2 H 1.411 0.020 2 715 89 63 LYS HG3 H 1.331 0.020 2 716 89 63 LYS HD2 H 1.582 0.020 1 717 89 63 LYS HD3 H 1.582 0.020 1 718 89 63 LYS HE2 H 2.892 0.020 1 719 89 63 LYS HE3 H 2.892 0.020 1 720 89 63 LYS C C 177.161 0.300 1 721 89 63 LYS CA C 59.402 0.300 1 722 89 63 LYS CB C 32.105 0.300 1 723 89 63 LYS CG C 23.768 0.300 1 724 89 63 LYS CD C 28.766 0.300 1 725 89 63 LYS CE C 41.646 0.300 1 726 89 63 LYS N N 120.127 0.300 1 727 90 64 GLU H H 8.240 0.020 1 728 90 64 GLU HA H 4.092 0.020 1 729 90 64 GLU HB2 H 1.998 0.020 2 730 90 64 GLU HB3 H 1.829 0.020 2 731 90 64 GLU HG2 H 2.222 0.020 2 732 90 64 GLU HG3 H 2.153 0.020 2 733 90 64 GLU C C 176.879 0.300 1 734 90 64 GLU CA C 57.387 0.300 1 735 90 64 GLU CB C 28.809 0.300 1 736 90 64 GLU CG C 36.079 0.300 1 737 90 64 GLU N N 115.917 0.300 1 738 91 65 GLU H H 7.640 0.020 1 739 91 65 GLU HA H 4.203 0.020 1 740 91 65 GLU HB2 H 1.812 0.020 2 741 91 65 GLU HB3 H 1.772 0.020 2 742 91 65 GLU HG2 H 2.014 0.020 1 743 91 65 GLU HG3 H 2.014 0.020 1 744 91 65 GLU C C 176.544 0.300 1 745 91 65 GLU CA C 56.723 0.300 1 746 91 65 GLU CB C 30.720 0.300 1 747 91 65 GLU CG C 34.938 0.300 1 748 91 65 GLU N N 118.001 0.300 1 749 92 66 ILE H H 7.903 0.020 1 750 92 66 ILE HA H 4.092 0.020 1 751 92 66 ILE HB H 1.810 0.020 1 752 92 66 ILE HG12 H 1.263 0.020 2 753 92 66 ILE HG13 H 1.187 0.020 2 754 92 66 ILE HG2 H 0.754 0.020 1 755 92 66 ILE HD1 H 0.651 0.020 1 756 92 66 ILE C C 175.564 0.300 1 757 92 66 ILE CA C 59.988 0.300 1 758 92 66 ILE CB C 37.540 0.300 1 759 92 66 ILE CG1 C 26.707 0.300 1 760 92 66 ILE CG2 C 17.307 0.300 1 761 92 66 ILE CD1 C 12.037 0.300 1 762 92 66 ILE N N 118.184 0.300 1 763 93 67 LYS H H 8.047 0.020 1 764 93 67 LYS HA H 4.089 0.020 1 765 93 67 LYS HB2 H 1.741 0.020 2 766 93 67 LYS HB3 H 1.768 0.020 2 767 93 67 LYS HG2 H 1.385 0.020 2 768 93 67 LYS HG3 H 1.328 0.020 2 769 93 67 LYS HD2 H 1.571 0.020 1 770 93 67 LYS HD3 H 1.571 0.020 1 771 93 67 LYS HE2 H 2.889 0.020 1 772 93 67 LYS HE3 H 2.889 0.020 1 773 93 67 LYS C C 177.055 0.300 1 774 93 67 LYS CA C 57.726 0.300 1 775 93 67 LYS CB C 32.115 0.300 1 776 93 67 LYS CG C 25.249 0.300 1 777 93 67 LYS CD C 28.759 0.300 1 778 93 67 LYS CE C 41.638 0.300 1 779 93 67 LYS N N 122.921 0.300 1 780 94 68 GLU H H 7.884 0.020 1 781 94 68 GLU HA H 4.295 0.020 1 782 94 68 GLU HB2 H 1.903 0.020 2 783 94 68 GLU HB3 H 1.765 0.020 2 784 94 68 GLU HG2 H 2.144 0.020 2 785 94 68 GLU HG3 H 2.097 0.020 2 786 94 68 GLU C C 175.931 0.300 1 787 94 68 GLU CA C 55.335 0.300 1 788 94 68 GLU CB C 29.133 0.300 1 789 94 68 GLU CG C 36.093 0.300 1 790 94 68 GLU N N 117.376 0.300 1 791 95 69 MET H H 8.080 0.020 1 792 95 69 MET HA H 4.275 0.020 1 793 95 69 MET HB2 H 1.924 0.020 2 794 95 69 MET HB3 H 1.898 0.020 2 795 95 69 MET HG2 H 2.456 0.020 2 796 95 69 MET HG3 H 2.335 0.020 2 797 95 69 MET HE H 1.860 0.020 1 798 95 69 MET C C 176.100 0.300 1 799 95 69 MET CA C 56.024 0.300 1 800 95 69 MET CB C 32.118 0.300 1 801 95 69 MET CG C 31.797 0.300 1 802 95 69 MET CE C 17.159 0.300 1 803 95 69 MET N N 120.642 0.300 1 804 96 70 HIS H H 8.441 0.020 1 805 96 70 HIS HA H 4.641 0.020 1 806 96 70 HIS HB2 H 3.030 0.020 2 807 96 70 HIS HB3 H 3.007 0.020 2 808 96 70 HIS HD2 H 6.876 0.020 1 809 96 70 HIS HE1 H 7.730 0.020 1 810 96 70 HIS C C 175.568 0.300 1 811 96 70 HIS CA C 56.415 0.300 1 812 96 70 HIS CB C 30.204 0.300 1 813 96 70 HIS N N 119.198 0.300 1 814 96 70 HIS ND1 N 219.565 0.300 1 815 96 70 HIS NE2 N 181.596 0.300 1 816 97 71 GLY H H 7.835 0.020 1 817 97 71 GLY HA2 H 4.104 0.020 2 818 97 71 GLY HA3 H 3.750 0.020 2 819 97 71 GLY C C 171.839 0.300 1 820 97 71 GLY CA C 45.353 0.300 1 821 97 71 GLY N N 107.376 0.300 1 822 98 72 LEU H H 7.678 0.020 1 823 98 72 LEU HA H 5.040 0.020 1 824 98 72 LEU HB2 H 1.608 0.020 2 825 98 72 LEU HB3 H 1.050 0.020 2 826 98 72 LEU HG H 1.564 0.020 1 827 98 72 LEU HD1 H 0.755 0.020 2 828 98 72 LEU HD2 H 0.820 0.020 1 829 98 72 LEU C C 176.180 0.300 1 830 98 72 LEU CA C 53.515 0.300 1 831 98 72 LEU CB C 44.480 0.300 1 832 98 72 LEU CG C 26.414 0.300 1 833 98 72 LEU CD1 C 25.818 0.300 1 834 98 72 LEU CD2 C 24.058 0.300 1 835 98 72 LEU N N 117.924 0.300 1 836 99 73 ARG H H 8.672 0.020 1 837 99 73 ARG HA H 4.374 0.020 1 838 99 73 ARG HB2 H 1.607 0.020 1 839 99 73 ARG HB3 H 1.607 0.020 1 840 99 73 ARG HG2 H 1.456 0.020 2 841 99 73 ARG HG3 H 1.325 0.020 2 842 99 73 ARG HD2 H 3.122 0.020 2 843 99 73 ARG HD3 H 3.149 0.020 2 844 99 73 ARG C C 173.637 0.300 1 845 99 73 ARG CA C 54.832 0.300 1 846 99 73 ARG CB C 31.324 0.300 1 847 99 73 ARG CG C 26.662 0.300 1 848 99 73 ARG CD C 43.123 0.300 1 849 99 73 ARG N N 125.090 0.300 1 850 100 74 ILE H H 8.063 0.020 1 851 100 74 ILE HA H 4.205 0.020 1 852 100 74 ILE HB H 0.563 0.020 1 853 100 74 ILE HG12 H 1.183 0.020 2 854 100 74 ILE HG13 H 0.275 0.020 2 855 100 74 ILE HG2 H 0.213 0.020 1 856 100 74 ILE HD1 H 0.544 0.020 1 857 100 74 ILE C C 173.489 0.300 1 858 100 74 ILE CA C 60.909 0.300 1 859 100 74 ILE CB C 39.953 0.300 1 860 100 74 ILE CG1 C 27.877 0.300 1 861 100 74 ILE CG2 C 18.990 0.300 1 862 100 74 ILE CD1 C 13.328 0.300 1 863 100 74 ILE N N 125.119 0.300 1 864 101 75 PHE H H 8.984 0.020 1 865 101 75 PHE HA H 4.717 0.020 1 866 101 75 PHE HB2 H 2.973 0.020 2 867 101 75 PHE HB3 H 2.783 0.020 2 868 101 75 PHE HD1 H 7.045 0.020 1 869 101 75 PHE HD2 H 7.045 0.020 1 870 101 75 PHE HE1 H 7.101 0.020 1 871 101 75 PHE HE2 H 7.101 0.020 1 872 101 75 PHE C C 174.791 0.300 1 873 101 75 PHE CA C 56.432 0.300 1 874 101 75 PHE CB C 40.118 0.300 1 875 101 75 PHE N N 125.171 0.300 1 876 102 76 THR H H 8.503 0.020 1 877 102 76 THR HA H 5.122 0.020 1 878 102 76 THR HB H 2.967 0.020 1 879 102 76 THR HG2 H 0.343 0.020 1 880 102 76 THR C C 174.236 0.300 1 881 102 76 THR CA C 58.625 0.300 1 882 102 76 THR CB C 69.201 0.300 1 883 102 76 THR CG2 C 23.186 0.300 1 884 102 76 THR N N 115.901 0.300 1 885 103 77 SER H H 8.271 0.020 1 886 103 77 SER HA H 4.650 0.020 1 887 103 77 SER HB2 H 3.812 0.020 2 888 103 77 SER HB3 H 3.779 0.020 2 889 103 77 SER C C 172.161 0.300 1 890 103 77 SER CA C 56.980 0.300 1 891 103 77 SER CB C 65.058 0.300 1 892 103 77 SER N N 112.894 0.300 1 893 104 78 VAL H H 8.219 0.020 1 894 104 78 VAL HA H 4.655 0.020 1 895 104 78 VAL HB H 2.008 0.020 1 896 104 78 VAL HG1 H 0.851 0.020 1 897 104 78 VAL HG2 H 0.975 0.020 1 898 104 78 VAL C C 174.270 0.300 1 899 104 78 VAL CA C 58.442 0.300 1 900 104 78 VAL CB C 32.695 0.300 1 901 104 78 VAL CG1 C 19.942 0.300 1 902 104 78 VAL CG2 C 21.018 0.300 1 903 104 78 VAL N N 117.941 0.300 1 904 105 79 PRO HA H 4.251 0.020 1 905 105 79 PRO HB2 H 1.783 0.020 2 906 105 79 PRO HB3 H 2.228 0.020 2 907 105 79 PRO HG2 H 2.014 0.020 2 908 105 79 PRO HG3 H 1.902 0.020 2 909 105 79 PRO HD2 H 3.443 0.020 2 910 105 79 PRO HD3 H 3.338 0.020 2 911 105 79 PRO C C 176.123 0.300 1 912 105 79 PRO CA C 62.783 0.300 1 913 105 79 PRO CB C 31.632 0.300 1 914 105 79 PRO CG C 27.297 0.300 1 915 105 79 PRO CD C 50.426 0.300 1 916 106 80 LYS H H 8.446 0.020 1 917 106 80 LYS HA H 4.135 0.020 1 918 106 80 LYS HB2 H 1.730 0.020 2 919 106 80 LYS HB3 H 1.628 0.020 2 920 106 80 LYS HG2 H 1.390 0.020 2 921 106 80 LYS HG3 H 1.326 0.020 2 922 106 80 LYS HD2 H 1.575 0.020 1 923 106 80 LYS HD3 H 1.575 0.020 1 924 106 80 LYS HE2 H 2.895 0.020 1 925 106 80 LYS HE3 H 2.895 0.020 1 926 106 80 LYS C C 175.457 0.300 1 927 106 80 LYS CA C 56.133 0.300 1 928 106 80 LYS CB C 32.573 0.300 1 929 106 80 LYS CG C 24.346 0.300 1 930 106 80 LYS CD C 28.767 0.300 1 931 106 80 LYS CE C 41.642 0.300 1 932 106 80 LYS N N 123.090 0.300 1 933 107 81 ARG H H 7.847 0.020 1 934 107 81 ARG HA H 4.069 0.020 1 935 107 81 ARG HB2 H 1.729 0.020 2 936 107 81 ARG HB3 H 1.592 0.020 2 937 107 81 ARG HG2 H 1.457 0.020 1 938 107 81 ARG HG3 H 1.457 0.020 1 939 107 81 ARG HD2 H 3.071 0.020 1 940 107 81 ARG HD3 H 3.071 0.020 1 941 107 81 ARG C C 180.628 0.300 1 942 107 81 ARG CA C 56.980 0.300 1 943 107 81 ARG CB C 31.121 0.300 1 944 107 81 ARG CG C 26.691 0.300 1 945 107 81 ARG CD C 43.097 0.300 1 946 107 81 ARG N N 127.500 0.300 1 stop_ save_