data_25149 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Isolated Ring domain ; _BMRB_accession_number 25149 _BMRB_flat_file_name bmr25149.str _Entry_type original _Submission_date 2014-08-13 _Accession_date 2014-08-13 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'RING domain repurposing mechanism for 2-step polyubiquitination by the human APC' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Brown Nicholas G. . 2 Watson Edmond R. . 3 Weissman Florian . . 4 Royappa Grace . . 5 Schulman Brenda . . 6 Jarvis Marc . . 7 Vanderlinden Ryan . . 8 Frye Jeremiah J. . 9 Qiao Renping . . 10 Petzold Georg . . 11 Peters Jan-Michael . . 12 Stark Holger . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 421 "13C chemical shifts" 292 "15N chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-10-27 original author . stop_ _Original_release_date 2014-10-27 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Mechanism of Polyubiquitination by Human Anaphase-Promoting Complex: RING Repurposing for Ubiquitin Chain Assembly' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25306923 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Brown Nicholas G. . 2 Watson Edmond R. . 3 Weissman Florian . . 4 Royappa Grace . . 5 Jarvis Marc . . 6 Vanderlinden Ryan . . 7 Frye Jeremiah J. . 8 Qiao Renping . . 9 Petzold Georg . . 10 Peters Jan-Michael . . 11 Stark Holger . . 12 Schulman Brenda . . stop_ _Journal_abbreviation 'Mol. Cell' _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 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Isolated Ring domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 'Zinc Ion 1' $entity_ZN 'Zinc Ion 2' $entity_ZN 'Zinc Ion 3' $entity_ZN 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 8191.060 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 70 _Mol_residue_sequence ; GSVANDENCGICRMAFNGCC PDCKVPGDDCPLVWGQCSHC FHMHCILKWLHAQQVQQHCP MCRQEWKFKE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 VAL 4 4 ALA 5 5 ASN 6 6 ASP 7 7 GLU 8 8 ASN 9 9 CYS 10 10 GLY 11 11 ILE 12 12 CYS 13 13 ARG 14 14 MET 15 15 ALA 16 16 PHE 17 17 ASN 18 18 GLY 19 19 CYS 20 20 CYS 21 21 PRO 22 22 ASP 23 23 CYS 24 24 LYS 25 25 VAL 26 26 PRO 27 27 GLY 28 28 ASP 29 29 ASP 30 30 CYS 31 31 PRO 32 32 LEU 33 33 VAL 34 34 TRP 35 35 GLY 36 36 GLN 37 37 CYS 38 38 SER 39 39 HIS 40 40 CYS 41 41 PHE 42 42 HIS 43 43 MET 44 44 HIS 45 45 CYS 46 46 ILE 47 47 LEU 48 48 LYS 49 49 TRP 50 50 LEU 51 51 HIS 52 52 ALA 53 53 GLN 54 54 GLN 55 55 VAL 56 56 GLN 57 57 GLN 58 58 HIS 59 59 CYS 60 60 PRO 61 61 MET 62 62 CYS 63 63 ARG 64 64 GLN 65 65 GLU 66 66 TRP 67 67 LYS 68 68 PHE 69 69 LYS 70 70 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2MT5 "Isolated Ring Domain" 100.00 70 100.00 100.00 3.88e-43 PDB 4R2Y "Crystal Structure Of Apc11 Ring Domain" 97.14 68 100.00 100.00 1.55e-41 PDB 4UI9 "Atomic Structure Of The Human Anaphase-promoting Complex" 97.14 84 100.00 100.00 1.57e-41 DBJ BAB22663 "unnamed protein product [Mus musculus]" 97.14 84 98.53 100.00 7.75e-41 DBJ BAB22890 "unnamed protein product [Mus musculus]" 97.14 84 98.53 100.00 7.75e-41 DBJ BAB22937 "unnamed protein product [Mus musculus]" 60.00 42 97.62 100.00 2.54e-20 DBJ BAC32348 "unnamed protein product [Mus musculus]" 97.14 84 98.53 100.00 7.75e-41 DBJ BAE22944 "unnamed protein product [Mus musculus]" 97.14 84 98.53 100.00 7.75e-41 EMBL CAH92008 "hypothetical protein [Pongo abelii]" 97.14 84 100.00 100.00 1.30e-41 GB AAF65816 "anaphase promoting complex subunit 11 [Homo sapiens]" 97.14 84 100.00 100.00 1.30e-41 GB AAH23039 "Anaphase promoting complex subunit 11 [Mus musculus]" 97.14 84 98.53 100.00 7.75e-41 GB AAH66308 "Anaphase promoting complex subunit 11 [Homo sapiens]" 97.14 84 100.00 100.00 1.30e-41 GB AAH95454 "Anaphase promoting complex subunit 11 [Homo sapiens]" 97.14 84 100.00 100.00 1.30e-41 GB AAI02427 "ANAPC11 protein [Bos taurus]" 97.14 84 98.53 100.00 8.01e-41 REF NP_001002245 "anaphase-promoting complex subunit 11 isoform 2 [Homo sapiens]" 97.14 84 100.00 100.00 1.30e-41 REF NP_001002246 "anaphase-promoting complex subunit 11 isoform 2 [Homo sapiens]" 97.14 84 100.00 100.00 1.30e-41 REF NP_001002247 "anaphase-promoting complex subunit 11 isoform 2 [Homo sapiens]" 97.14 84 100.00 100.00 1.30e-41 REF NP_001002248 "anaphase-promoting complex subunit 11 isoform 2 [Homo sapiens]" 97.14 84 100.00 100.00 1.30e-41 REF NP_001002249 "anaphase-promoting complex subunit 11 isoform 2 [Homo sapiens]" 97.14 84 100.00 100.00 1.30e-41 SP Q3ZCF6 "RecName: Full=Anaphase-promoting complex subunit 11; Short=APC11; AltName: Full=Cyclosome subunit 11" 97.14 84 98.53 100.00 8.01e-41 SP Q5R8A2 "RecName: Full=Anaphase-promoting complex subunit 11; Short=APC11; AltName: Full=Cyclosome subunit 11" 97.14 84 100.00 100.00 1.30e-41 SP Q9CPX9 "RecName: Full=Anaphase-promoting complex subunit 11; Short=APC11; AltName: Full=Cyclosome subunit 11" 97.14 84 98.53 100.00 7.75e-41 SP Q9NYG5 "RecName: Full=Anaphase-promoting complex subunit 11; Short=APC11; AltName: Full=Cyclosome subunit 11; AltName: Full=Hepatocellu" 97.14 84 100.00 100.00 1.30e-41 TPG DAA14168 "TPA: anaphase promoting complex subunit 11-like [Bos taurus]" 97.14 79 97.06 98.53 1.01e-39 TPG DAA18262 "TPA: anaphase-promoting complex subunit 11 [Bos taurus]" 97.14 84 98.53 100.00 8.01e-41 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _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 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . Escherichia coli . 'GST-Fusion with C-terminal Cys-His6tag' 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 $entity_1 0.5 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_cyana _Saveframe_category software _Name cyana _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _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 temperature 298 . K pH 7.0 . pH pressure 1 . atm 'ionic strength' 100 . mM 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 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_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_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 1 1 GLY HA2 H 4.119 0.02 2 2 1 1 GLY HA3 H 3.598 0.02 2 3 1 1 GLY CA C 46.957 0.4 1 4 2 2 SER HA H 4.417 0.02 1 5 2 2 SER HB2 H 4.411 0.02 2 6 2 2 SER HB3 H 4.411 0.02 2 7 2 2 SER CA C 58.322 0.4 1 8 2 2 SER CB C 64.169 0.4 1 9 3 3 VAL H H 8.17 0.02 1 10 3 3 VAL HA H 4.046 0.02 1 11 3 3 VAL HB H 1.949 0.02 1 12 3 3 VAL HG1 H 0.768 0.02 2 13 3 3 VAL HG2 H 0.768 0.02 2 14 3 3 VAL C C 175.879 0.4 1 15 3 3 VAL CA C 62.138 0.4 1 16 3 3 VAL CB C 32.958 0.4 1 17 3 3 VAL CG1 C 21.134 0.4 1 18 3 3 VAL N N 121.214 0.4 1 19 4 4 ALA H H 8.294 0.02 1 20 4 4 ALA HA H 4.197 0.02 1 21 4 4 ALA HB H 1.243 0.02 1 22 4 4 ALA C C 177.497 0.4 1 23 4 4 ALA CA C 52.439 0.4 1 24 4 4 ALA CB C 19.424 0.4 1 25 4 4 ALA N N 127.312 0.4 1 26 5 5 ASN H H 8.252 0.02 1 27 5 5 ASN HA H 4.565 0.02 1 28 5 5 ASN HB2 H 2.694 0.02 2 29 5 5 ASN HB3 H 2.622 0.02 2 30 5 5 ASN HD21 H 7.478 0.02 2 31 5 5 ASN HD22 H 6.78 0.02 2 32 5 5 ASN C C 175.048 0.4 1 33 5 5 ASN CA C 53.725 0.4 1 34 5 5 ASN CB C 39.197 0.4 1 35 5 5 ASN N N 117.674 0.4 1 36 5 5 ASN ND2 N 112.513 0.4 1 37 6 6 ASP H H 8.215 0.02 1 38 6 6 ASP HA H 4.52 0.02 1 39 6 6 ASP HB2 H 2.597 0.02 2 40 6 6 ASP HB3 H 2.597 0.02 2 41 6 6 ASP C C 176.269 0.4 1 42 6 6 ASP CA C 54.497 0.4 1 43 6 6 ASP CB C 41.104 0.4 1 44 6 6 ASP N N 119.896 0.4 1 45 7 7 GLU H H 8.065 0.02 1 46 7 7 GLU HA H 4.243 0.02 1 47 7 7 GLU HB2 H 1.983 0.02 2 48 7 7 GLU HB3 H 1.76 0.02 2 49 7 7 GLU HG2 H 2.139 0.02 2 50 7 7 GLU HG3 H 2.139 0.02 2 51 7 7 GLU C C 175.006 0.4 1 52 7 7 GLU CA C 56.689 0.4 1 53 7 7 GLU CB C 30.379 0.4 1 54 7 7 GLU CG C 36.271 0.4 1 55 7 7 GLU N N 119.101 0.4 1 56 8 8 ASN H H 7.505 0.02 1 57 8 8 ASN HA H 4.158 0.02 1 58 8 8 ASN HB2 H 2.036 0.02 2 59 8 8 ASN HB3 H 1.67 0.02 2 60 8 8 ASN HD21 H 6.913 0.02 2 61 8 8 ASN HD22 H 6.379 0.02 2 62 8 8 ASN C C 172.706 0.4 1 63 8 8 ASN CA C 51.165 0.4 1 64 8 8 ASN CB C 40.702 0.4 1 65 8 8 ASN N N 116.852 0.4 1 66 8 8 ASN ND2 N 111.387 0.4 1 67 9 9 CYS H H 7.614 0.02 1 68 9 9 CYS HA H 3.794 0.02 1 69 9 9 CYS HB2 H 3.392 0.02 2 70 9 9 CYS HB3 H 2.11 0.02 2 71 9 9 CYS C C 178.37 0.4 1 72 9 9 CYS CA C 59.552 0.4 1 73 9 9 CYS CB C 31.526 0.4 1 74 9 9 CYS N N 122.855 0.4 1 75 10 10 GLY H H 9.235 0.02 1 76 10 10 GLY HA2 H 3.91 0.02 2 77 10 10 GLY HA3 H 3.795 0.02 2 78 10 10 GLY C C 174.111 0.4 1 79 10 10 GLY CA C 46.967 0.4 1 80 10 10 GLY N N 117.295 0.4 1 81 11 11 ILE H H 8.285 0.02 1 82 11 11 ILE HA H 3.809 0.02 1 83 11 11 ILE HB H 1.491 0.02 1 84 11 11 ILE HG12 H 1.067 0.02 2 85 11 11 ILE HG13 H 0.146 0.02 2 86 11 11 ILE HG2 H 0.789 0.02 1 87 11 11 ILE HD1 H -0.137 0.02 1 88 11 11 ILE C C 176.121 0.4 1 89 11 11 ILE CA C 64.041 0.4 1 90 11 11 ILE CB C 39.411 0.4 1 91 11 11 ILE CG1 C 28.154 0.4 1 92 11 11 ILE CG2 C 16.803 0.4 1 93 11 11 ILE CD1 C 13.344 0.4 1 94 11 11 ILE N N 119.811 0.4 1 95 12 12 CYS H H 7.607 0.02 1 96 12 12 CYS HA H 4.576 0.02 1 97 12 12 CYS HB2 H 3.021 0.02 2 98 12 12 CYS HB3 H 2.971 0.02 2 99 12 12 CYS C C 175.975 0.4 1 100 12 12 CYS CA C 59.225 0.4 1 101 12 12 CYS CB C 32.246 0.4 1 102 12 12 CYS N N 116.728 0.4 1 103 13 13 ARG H H 7.987 0.02 1 104 13 13 ARG HA H 3.742 0.02 1 105 13 13 ARG HB2 H 2.004 0.02 2 106 13 13 ARG HB3 H 1.827 0.02 2 107 13 13 ARG HG2 H 1.338 0.02 2 108 13 13 ARG HG3 H 1.281 0.02 2 109 13 13 ARG HD2 H 2.982 0.02 2 110 13 13 ARG HD3 H 2.982 0.02 2 111 13 13 ARG C C 174.979 0.4 1 112 13 13 ARG CA C 57.636 0.4 1 113 13 13 ARG CB C 26.326 0.4 1 114 13 13 ARG CG C 27.591 0.4 1 115 13 13 ARG CD C 42.941 0.4 1 116 13 13 ARG N N 116.073 0.4 1 117 14 14 MET H H 8.624 0.02 1 118 14 14 MET HA H 4.547 0.02 1 119 14 14 MET HB2 H 2.35 0.02 2 120 14 14 MET HB3 H 2.192 0.02 2 121 14 14 MET HG2 H 2.467 0.02 2 122 14 14 MET HG3 H 2.316 0.02 2 123 14 14 MET HE H 1.916 0.02 1 124 14 14 MET C C 176.143 0.4 1 125 14 14 MET CA C 54.208 0.4 1 126 14 14 MET CB C 33.951 0.4 1 127 14 14 MET CG C 32.566 0.4 1 128 14 14 MET CE C 17.076 0.4 1 129 14 14 MET N N 119.313 0.4 1 130 15 15 ALA H H 7.965 0.02 1 131 15 15 ALA HA H 4.272 0.02 1 132 15 15 ALA HB H 1.286 0.02 1 133 15 15 ALA C C 180.117 0.4 1 134 15 15 ALA CA C 52.346 0.4 1 135 15 15 ALA CB C 19.487 0.4 1 136 15 15 ALA N N 122.683 0.4 1 137 16 16 PHE H H 8.095 0.02 1 138 16 16 PHE HA H 4.041 0.02 1 139 16 16 PHE HB2 H 2.945 0.02 2 140 16 16 PHE HB3 H 2.665 0.02 2 141 16 16 PHE HD1 H 6.589 0.02 1 142 16 16 PHE HD2 H 6.589 0.02 1 143 16 16 PHE HE1 H 6.821 0.02 1 144 16 16 PHE HE2 H 6.821 0.02 1 145 16 16 PHE HZ H 6.706 0.02 1 146 16 16 PHE C C 176.423 0.4 1 147 16 16 PHE CA C 59.13 0.4 1 148 16 16 PHE CB C 38.39 0.4 1 149 16 16 PHE CD1 C 130.342 0.4 1 150 16 16 PHE CE1 C 130.257 0.4 1 151 16 16 PHE CZ C 129.917 0.4 1 152 16 16 PHE N N 119.313 0.4 1 153 17 17 ASN H H 7.823 0.02 1 154 17 17 ASN HA H 4.636 0.02 1 155 17 17 ASN HB2 H 2.843 0.02 2 156 17 17 ASN HB3 H 2.715 0.02 2 157 17 17 ASN HD21 H 7.427 0.02 2 158 17 17 ASN HD22 H 6.654 0.02 2 159 17 17 ASN C C 175.337 0.4 1 160 17 17 ASN CA C 52.961 0.4 1 161 17 17 ASN CB C 37.174 0.4 1 162 17 17 ASN N N 112.313 0.4 1 163 17 17 ASN ND2 N 110.405 0.4 1 164 18 18 GLY H H 7.579 0.02 1 165 18 18 GLY HA2 H 4.344 0.02 2 166 18 18 GLY HA3 H 3.835 0.02 2 167 18 18 GLY C C 173.759 0.4 1 168 18 18 GLY CA C 44.464 0.4 1 169 18 18 GLY N N 107.742 0.4 1 170 19 19 CYS H H 8.198 0.02 1 171 19 19 CYS HA H 4.571 0.02 1 172 19 19 CYS HB2 H 2.788 0.02 2 173 19 19 CYS HB3 H 2.788 0.02 2 174 19 19 CYS C C 174.039 0.4 1 175 19 19 CYS CA C 58.433 0.4 1 176 19 19 CYS CB C 30.681 0.4 1 177 19 19 CYS N N 117.05 0.4 1 178 20 20 CYS H H 8.466 0.02 1 179 20 20 CYS HA H 4.011 0.02 1 180 20 20 CYS HB2 H 3.332 0.02 2 181 20 20 CYS HB3 H 1.825 0.02 2 182 20 20 CYS C C 173.736 0.4 1 183 20 20 CYS CA C 57.999 0.4 1 184 20 20 CYS CB C 28.205 0.4 1 185 20 20 CYS N N 123.923 0.4 1 186 21 21 PRO HA H 4.029 0.02 1 187 21 21 PRO HB2 H 2.266 0.02 2 188 21 21 PRO HB3 H 2.266 0.02 2 189 21 21 PRO HG2 H 1.835 0.02 2 190 21 21 PRO HG3 H 1.835 0.02 2 191 21 21 PRO HD2 H 3.867 0.02 2 192 21 21 PRO HD3 H 3.268 0.02 2 193 21 21 PRO CA C 65.426 0.4 1 194 21 21 PRO CB C 32.801 0.4 1 195 21 21 PRO CG C 28.821 0.4 1 196 21 21 PRO CD C 50.384 0.4 1 197 22 22 ASP H H 8.395 0.02 1 198 22 22 ASP HA H 4.505 0.02 1 199 22 22 ASP HB2 H 2.586 0.02 2 200 22 22 ASP HB3 H 2.275 0.02 2 201 22 22 ASP C C 176.501 0.4 1 202 22 22 ASP CA C 55.017 0.4 1 203 22 22 ASP CB C 42.522 0.4 1 204 22 22 ASP N N 117.053 0.4 1 205 23 23 CYS H H 7.246 0.02 1 206 23 23 CYS HA H 4.293 0.02 1 207 23 23 CYS HB2 H 3.018 0.02 2 208 23 23 CYS HB3 H 2.553 0.02 2 209 23 23 CYS C C 175.214 0.4 1 210 23 23 CYS CA C 61.633 0.4 1 211 23 23 CYS CB C 31.542 0.4 1 212 23 23 CYS N N 123.353 0.4 1 213 24 24 LYS H H 8.173 0.02 1 214 24 24 LYS HA H 4.23 0.02 1 215 24 24 LYS HB2 H 1.773 0.02 2 216 24 24 LYS HB3 H 1.603 0.02 2 217 24 24 LYS HG2 H 1.239 0.02 2 218 24 24 LYS HG3 H 1.239 0.02 2 219 24 24 LYS HD2 H 1.505 0.02 2 220 24 24 LYS HD3 H 1.505 0.02 2 221 24 24 LYS HE2 H 2.848 0.02 2 222 24 24 LYS HE3 H 2.848 0.02 2 223 24 24 LYS C C 177.106 0.4 1 224 24 24 LYS CA C 56.921 0.4 1 225 24 24 LYS CB C 34.615 0.4 1 226 24 24 LYS CG C 24.806 0.4 1 227 24 24 LYS CD C 28.892 0.4 1 228 24 24 LYS CE C 41.813 0.4 1 229 24 24 LYS N N 117.539 0.4 1 230 25 25 VAL H H 7.787 0.02 1 231 25 25 VAL HA H 4.429 0.02 1 232 25 25 VAL HB H 2.014 0.02 1 233 25 25 VAL HG1 H 0.844 0.02 2 234 25 25 VAL HG2 H 0.769 0.02 2 235 25 25 VAL C C 174.027 0.4 1 236 25 25 VAL CA C 59.934 0.4 1 237 25 25 VAL CB C 33.507 0.4 1 238 25 25 VAL CG1 C 21.04 0.4 1 239 25 25 VAL CG2 C 20.595 0.4 1 240 25 25 VAL N N 120.661 0.4 1 241 26 26 PRO HA H 4.336 0.02 1 242 26 26 PRO HB2 H 1.835 0.02 2 243 26 26 PRO HB3 H 2.114 0.02 2 244 26 26 PRO HG2 H 1.935 0.02 2 245 26 26 PRO HG3 H 1.935 0.02 2 246 26 26 PRO HD2 H 3.681 0.02 2 247 26 26 PRO HD3 H 3.611 0.02 2 248 26 26 PRO CA C 63.279 0.4 1 249 26 26 PRO CB C 32.077 0.4 1 250 26 26 PRO CG C 27.141 0.4 1 251 26 26 PRO CD C 51.044 0.4 1 252 27 27 GLY H H 8.569 0.02 1 253 27 27 GLY HA2 H 4.244 0.02 2 254 27 27 GLY HA3 H 3.542 0.02 2 255 27 27 GLY C C 175.169 0.4 1 256 27 27 GLY CA C 45.042 0.4 1 257 27 27 GLY N N 109.926 0.4 1 258 28 28 ASP H H 8.214 0.02 1 259 28 28 ASP HA H 4.231 0.02 1 260 28 28 ASP HB2 H 2.631 0.02 2 261 28 28 ASP HB3 H 2.498 0.02 2 262 28 28 ASP C C 176.602 0.4 1 263 28 28 ASP CA C 56.402 0.4 1 264 28 28 ASP CB C 40.912 0.4 1 265 28 28 ASP N N 122.592 0.4 1 266 29 29 ASP H H 8.271 0.02 1 267 29 29 ASP HA H 4.447 0.02 1 268 29 29 ASP HB2 H 2.721 0.02 2 269 29 29 ASP HB3 H 2.497 0.02 2 270 29 29 ASP C C 175.505 0.4 1 271 29 29 ASP CA C 55.266 0.4 1 272 29 29 ASP CB C 41.225 0.4 1 273 29 29 ASP N N 117.5 0.4 1 274 30 30 CYS H H 7.912 0.02 1 275 30 30 CYS HA H 4.39 0.02 1 276 30 30 CYS HB2 H 2.993 0.02 2 277 30 30 CYS HB3 H 2.934 0.02 2 278 30 30 CYS C C 171.755 0.4 1 279 30 30 CYS CA C 57.676 0.4 1 280 30 30 CYS CB C 29.154 0.4 1 281 30 30 CYS N N 124.47 0.4 1 282 31 31 PRO HA H 4.687 0.02 1 283 31 31 PRO HB2 H 1.992 0.02 2 284 31 31 PRO HB3 H 2.255 0.02 2 285 31 31 PRO HG2 H 1.93 0.02 2 286 31 31 PRO HG3 H 1.65 0.02 2 287 31 31 PRO HD2 H 3.248 0.02 2 288 31 31 PRO HD3 H 3.159 0.02 2 289 31 31 PRO CA C 62.875 0.4 1 290 31 31 PRO CB C 33.984 0.4 1 291 31 31 PRO CG C 26.639 0.4 1 292 31 31 PRO CD C 49.586 0.4 1 293 32 32 LEU H H 8.58 0.02 1 294 32 32 LEU HA H 4.716 0.02 1 295 32 32 LEU HB2 H 1.378 0.02 2 296 32 32 LEU HB3 H 0.421 0.02 2 297 32 32 LEU HG H 1.621 0.02 1 298 32 32 LEU HD1 H 0.449 0.02 2 299 32 32 LEU HD2 H 0.566 0.02 2 300 32 32 LEU C C 176.3 0.4 1 301 32 32 LEU CA C 53.921 0.4 1 302 32 32 LEU CB C 43.336 0.4 1 303 32 32 LEU CG C 26.956 0.4 1 304 32 32 LEU CD1 C 24.935 0.4 1 305 32 32 LEU CD2 C 22.606 0.4 1 306 32 32 LEU N N 120.023 0.4 1 307 33 33 VAL H H 8.594 0.02 1 308 33 33 VAL HA H 4.663 0.02 1 309 33 33 VAL HB H 2.201 0.02 1 310 33 33 VAL HG1 H 1.272 0.02 2 311 33 33 VAL HG2 H 1.039 0.02 2 312 33 33 VAL C C 171.374 0.4 1 313 33 33 VAL CA C 60.449 0.4 1 314 33 33 VAL CB C 36.448 0.4 1 315 33 33 VAL CG1 C 21.919 0.4 1 316 33 33 VAL CG2 C 21.745 0.4 1 317 33 33 VAL N N 116.217 0.4 1 318 34 34 TRP H H 8.756 0.02 1 319 34 34 TRP HA H 5.339 0.02 1 320 34 34 TRP HB2 H 2.959 0.02 2 321 34 34 TRP HB3 H 2.9 0.02 2 322 34 34 TRP HD1 H 6.89 0.02 1 323 34 34 TRP HE1 H 9.929 0.02 1 324 34 34 TRP HE3 H 7.175 0.02 1 325 34 34 TRP HZ2 H 7.084 0.02 1 326 34 34 TRP HZ3 H 7.441 0.02 1 327 34 34 TRP HH2 H 6.893 0.02 1 328 34 34 TRP C C 176.77 0.4 1 329 34 34 TRP CA C 57.267 0.4 1 330 34 34 TRP CB C 33.78 0.4 1 331 34 34 TRP CD1 C 126.649 0.4 1 332 34 34 TRP CE3 C 119.436 0.4 1 333 34 34 TRP CZ2 C 115.258 0.4 1 334 34 34 TRP CZ3 C 121.117 0.4 1 335 34 34 TRP CH2 C 124.704 0.4 1 336 34 34 TRP N N 122.711 0.4 1 337 34 34 TRP NE1 N 129.149 0.4 1 338 35 35 GLY H H 8.857 0.02 1 339 35 35 GLY HA2 H 4.008 0.02 2 340 35 35 GLY HA3 H 2.905 0.02 2 341 35 35 GLY C C 177.397 0.4 1 342 35 35 GLY CA C 44.07 0.4 1 343 35 35 GLY N N 107.569 0.4 1 344 36 36 GLN H H 8.338 0.02 1 345 36 36 GLN HA H 3.746 0.02 1 346 36 36 GLN HB2 H 1.865 0.02 2 347 36 36 GLN HB3 H 1.621 0.02 2 348 36 36 GLN HG2 H 2.119 0.02 2 349 36 36 GLN HG3 H 2.071 0.02 2 350 36 36 GLN HE21 H 7.132 0.02 2 351 36 36 GLN HE22 H 6.805 0.02 2 352 36 36 GLN C C 176.445 0.4 1 353 36 36 GLN CA C 58.429 0.4 1 354 36 36 GLN CB C 27.631 0.4 1 355 36 36 GLN CG C 33.912 0.4 1 356 36 36 GLN N N 122.723 0.4 1 357 36 36 GLN NE2 N 110.613 0.4 1 358 37 37 CYS H H 7.622 0.02 1 359 37 37 CYS HA H 4.284 0.02 1 360 37 37 CYS HB2 H 3.192 0.02 2 361 37 37 CYS HB3 H 2.502 0.02 2 362 37 37 CYS C C 175.281 0.4 1 363 37 37 CYS CA C 58.395 0.4 1 364 37 37 CYS CB C 31.143 0.4 1 365 37 37 CYS N N 115.763 0.4 1 366 38 38 SER H H 7.716 0.02 1 367 38 38 SER HA H 4.004 0.02 1 368 38 38 SER HB2 H 3.834 0.02 2 369 38 38 SER HB3 H 3.834 0.02 2 370 38 38 SER C C 173.389 0.4 1 371 38 38 SER CA C 62.285 0.4 1 372 38 38 SER N N 114.54 0.4 1 373 39 39 HIS H H 7.829 0.02 1 374 39 39 HIS HA H 4.444 0.02 1 375 39 39 HIS HB2 H 3.216 0.02 2 376 39 39 HIS HB3 H 2.735 0.02 2 377 39 39 HIS HD2 H 7.18 0.02 1 378 39 39 HIS HE1 H 7.688 0.02 1 379 39 39 HIS C C 172.326 0.4 1 380 39 39 HIS CA C 61.32 0.4 1 381 39 39 HIS CB C 31.523 0.4 1 382 39 39 HIS CD2 C 119.367 0.4 1 383 39 39 HIS CE1 C 138.078 0.4 1 384 39 39 HIS N N 121.947 0.4 1 385 40 40 CYS H H 8.049 0.02 1 386 40 40 CYS HA H 4.609 0.02 1 387 40 40 CYS HB2 H 1.478 0.02 2 388 40 40 CYS HB3 H 1.309 0.02 2 389 40 40 CYS C C 171.9 0.4 1 390 40 40 CYS CA C 55.791 0.4 1 391 40 40 CYS CB C 28.964 0.4 1 392 40 40 CYS N N 121.859 0.4 1 393 41 41 PHE H H 8.368 0.02 1 394 41 41 PHE HA H 5.177 0.02 1 395 41 41 PHE HB2 H 3.272 0.02 2 396 41 41 PHE HB3 H 1.933 0.02 2 397 41 41 PHE HD1 H 7.158 0.02 1 398 41 41 PHE HD2 H 7.158 0.02 1 399 41 41 PHE HE1 H 7.115 0.02 1 400 41 41 PHE HE2 H 7.115 0.02 1 401 41 41 PHE HZ H 6.911 0.02 1 402 41 41 PHE C C 176.613 0.4 1 403 41 41 PHE CA C 56.033 0.4 1 404 41 41 PHE CB C 45.76 0.4 1 405 41 41 PHE CD1 C 133.004 0.4 1 406 41 41 PHE CE1 C 133.147 0.4 1 407 41 41 PHE CZ C 129.172 0.4 1 408 41 41 PHE N N 120.69 0.4 1 409 42 42 HIS H H 8.384 0.02 1 410 42 42 HIS HA H 4.669 0.02 1 411 42 42 HIS HB2 H 4.11 0.02 2 412 42 42 HIS HB3 H 3.611 0.02 2 413 42 42 HIS HD2 H 7.302 0.02 1 414 42 42 HIS HE1 H 6.908 0.02 1 415 42 42 HIS C C 177.464 0.4 1 416 42 42 HIS CA C 60.425 0.4 1 417 42 42 HIS CB C 29.74 0.4 1 418 42 42 HIS CD2 C 120.581 0.4 1 419 42 42 HIS CE1 C 138.302 0.4 1 420 42 42 HIS N N 117.057 0.4 1 421 43 43 MET H H 9.439 0.02 1 422 43 43 MET HA H 3.965 0.02 1 423 43 43 MET HB2 H 1.801 0.02 2 424 43 43 MET HB3 H 1.674 0.02 2 425 43 43 MET HG2 H 2.398 0.02 2 426 43 43 MET HG3 H 2.297 0.02 2 427 43 43 MET HE H 1.926 0.02 1 428 43 43 MET C C 177.845 0.4 1 429 43 43 MET CA C 59.209 0.4 1 430 43 43 MET CB C 33.009 0.4 1 431 43 43 MET CG C 31.839 0.4 1 432 43 43 MET CE C 17.94 0.4 1 433 43 43 MET N N 128.543 0.4 1 434 44 44 HIS H H 9.747 0.02 1 435 44 44 HIS HA H 4.256 0.02 1 436 44 44 HIS HB2 H 3.434 0.02 2 437 44 44 HIS HB3 H 3.265 0.02 2 438 44 44 HIS HD2 H 6.774 0.02 1 439 44 44 HIS HE1 H 8.246 0.02 1 440 44 44 HIS C C 178.405 0.4 1 441 44 44 HIS CA C 58.793 0.4 1 442 44 44 HIS CB C 32.747 0.4 1 443 44 44 HIS CD2 C 116.134 0.4 1 444 44 44 HIS CE1 C 140.435 0.4 1 445 44 44 HIS N N 116.5 0.4 1 446 45 45 CYS H H 6.845 0.02 1 447 45 45 CYS HA H 4 0.02 1 448 45 45 CYS HB2 H 3.117 0.02 2 449 45 45 CYS HB3 H 2.808 0.02 2 450 45 45 CYS C C 177.957 0.4 1 451 45 45 CYS CA C 62.923 0.4 1 452 45 45 CYS CB C 29.102 0.4 1 453 45 45 CYS N N 115.95 0.4 1 454 46 46 ILE H H 7.816 0.02 1 455 46 46 ILE HA H 3.665 0.02 1 456 46 46 ILE HB H 1.027 0.02 1 457 46 46 ILE HG12 H 0.26 0.02 2 458 46 46 ILE HG13 H -0.178 0.02 2 459 46 46 ILE HG2 H 0.895 0.02 1 460 46 46 ILE HD1 H -0.813 0.02 1 461 46 46 ILE C C 176.613 0.4 1 462 46 46 ILE CA C 60.242 0.4 1 463 46 46 ILE CB C 37.319 0.4 1 464 46 46 ILE CG1 C 29.057 0.4 1 465 46 46 ILE CG2 C 19.82 0.4 1 466 46 46 ILE CD1 C 12.194 0.4 1 467 46 46 ILE N N 119.362 0.4 1 468 47 47 LEU H H 8.266 0.02 1 469 47 47 LEU HA H 3.873 0.02 1 470 47 47 LEU HB2 H 1.785 0.02 2 471 47 47 LEU HB3 H 1.274 0.02 2 472 47 47 LEU HG H 1.534 0.02 1 473 47 47 LEU HD1 H 0.878 0.02 2 474 47 47 LEU HD2 H 0.881 0.02 2 475 47 47 LEU C C 179.726 0.4 1 476 47 47 LEU CA C 58.633 0.4 1 477 47 47 LEU CB C 41.123 0.4 1 478 47 47 LEU CG C 25.76 0.4 1 479 47 47 LEU CD1 C 22.42 0.4 1 480 47 47 LEU CD2 C 25.888 0.4 1 481 47 47 LEU N N 122.18 0.4 1 482 48 48 LYS H H 7.147 0.02 1 483 48 48 LYS HA H 3.864 0.02 1 484 48 48 LYS HB2 H 1.882 0.02 2 485 48 48 LYS HB3 H 1.847 0.02 2 486 48 48 LYS HG2 H 1.306 0.02 2 487 48 48 LYS HG3 H 1.306 0.02 2 488 48 48 LYS HD2 H 1.573 0.02 2 489 48 48 LYS HD3 H 1.573 0.02 2 490 48 48 LYS HE2 H 2.826 0.02 2 491 48 48 LYS HE3 H 2.826 0.02 2 492 48 48 LYS C C 179.423 0.4 1 493 48 48 LYS CA C 59.987 0.4 1 494 48 48 LYS CB C 32.765 0.4 1 495 48 48 LYS CG C 25.816 0.4 1 496 48 48 LYS CD C 29.744 0.4 1 497 48 48 LYS CE C 41.829 0.4 1 498 48 48 LYS N N 118.251 0.4 1 499 49 49 TRP H H 7.709 0.02 1 500 49 49 TRP HA H 4.08 0.02 1 501 49 49 TRP HB2 H 3.026 0.02 2 502 49 49 TRP HB3 H 3.026 0.02 2 503 49 49 TRP HD1 H 6.41 0.02 1 504 49 49 TRP HE1 H 9.761 0.02 1 505 49 49 TRP HE3 H 7.337 0.02 1 506 49 49 TRP HZ2 H 7.083 0.02 1 507 49 49 TRP HZ3 H 6.956 0.02 1 508 49 49 TRP HH2 H 7.003 0.02 1 509 49 49 TRP C C 178.147 0.4 1 510 49 49 TRP CA C 60.545 0.4 1 511 49 49 TRP CB C 29.415 0.4 1 512 49 49 TRP CD1 C 126.092 0.4 1 513 49 49 TRP CE3 C 123.186 0.4 1 514 49 49 TRP CZ2 C 114.267 0.4 1 515 49 49 TRP CZ3 C 122.625 0.4 1 516 49 49 TRP CH2 C 124.77 0.4 1 517 49 49 TRP N N 120.745 0.4 1 518 49 49 TRP NE1 N 128.685 0.4 1 519 50 50 LEU H H 8.512 0.02 1 520 50 50 LEU HA H 3.605 0.02 1 521 50 50 LEU HB2 H 1.55 0.02 2 522 50 50 LEU HB3 H 1.263 0.02 2 523 50 50 LEU HG H 1.531 0.02 1 524 50 50 LEU HD1 H 0.422 0.02 2 525 50 50 LEU HD2 H 0.328 0.02 2 526 50 50 LEU C C 179.658 0.4 1 527 50 50 LEU CA C 57.33 0.4 1 528 50 50 LEU CB C 41.416 0.4 1 529 50 50 LEU CG C 26.101 0.4 1 530 50 50 LEU CD1 C 21.569 0.4 1 531 50 50 LEU CD2 C 26.101 0.4 1 532 50 50 LEU N N 117.236 0.4 1 533 51 51 HIS H H 7.713 0.02 1 534 51 51 HIS HA H 4.274 0.02 1 535 51 51 HIS HB2 H 3.056 0.02 2 536 51 51 HIS HB3 H 3.056 0.02 2 537 51 51 HIS HD2 H 7.298 0.02 1 538 51 51 HIS HE1 H 7.96 0.02 1 539 51 51 HIS C C 175.942 0.4 1 540 51 51 HIS CA C 57.32 0.4 1 541 51 51 HIS CB C 29.487 0.4 1 542 51 51 HIS CD2 C 120.258 0.4 1 543 51 51 HIS CE1 C 137.361 0.4 1 544 51 51 HIS N N 115.65 0.4 1 545 52 52 ALA H H 7.191 0.02 1 546 52 52 ALA HA H 4.023 0.02 1 547 52 52 ALA HB H 1.168 0.02 1 548 52 52 ALA C C 177.834 0.4 1 549 52 52 ALA CA C 52.865 0.4 1 550 52 52 ALA CB C 18.951 0.4 1 551 52 52 ALA N N 119.779 0.4 1 552 53 53 GLN H H 7.317 0.02 1 553 53 53 GLN HA H 3.933 0.02 1 554 53 53 GLN HB2 H 1.563 0.02 2 555 53 53 GLN HB3 H 1.563 0.02 2 556 53 53 GLN HG2 H 1.714 0.02 2 557 53 53 GLN HG3 H 1.57 0.02 2 558 53 53 GLN HE21 H 6.423 0.02 2 559 53 53 GLN HE22 H 5.681 0.02 2 560 53 53 GLN C C 175.998 0.4 1 561 53 53 GLN CA C 55.482 0.4 1 562 53 53 GLN CB C 28.887 0.4 1 563 53 53 GLN CG C 32.998 0.4 1 564 53 53 GLN N N 117.047 0.4 1 565 53 53 GLN NE2 N 110.677 0.4 1 566 54 54 GLN H H 7.949 0.02 1 567 54 54 GLN HA H 3.989 0.02 1 568 54 54 GLN HB2 H 1.951 0.02 2 569 54 54 GLN HB3 H 1.813 0.02 2 570 54 54 GLN HG2 H 2.135 0.02 2 571 54 54 GLN HG3 H 2.135 0.02 2 572 54 54 GLN HE21 H 7.248 0.02 2 573 54 54 GLN HE22 H 6.579 0.02 2 574 54 54 GLN C C 176.3 0.4 1 575 54 54 GLN CA C 57.314 0.4 1 576 54 54 GLN CB C 28.823 0.4 1 577 54 54 GLN CG C 34.12 0.4 1 578 54 54 GLN N N 118.463 0.4 1 579 54 54 GLN NE2 N 111.975 0.4 1 580 55 55 VAL H H 7.801 0.02 1 581 55 55 VAL HA H 3.884 0.02 1 582 55 55 VAL HB H 1.997 0.02 1 583 55 55 VAL HG1 H 0.739 0.02 2 584 55 55 VAL HG2 H 0.739 0.02 2 585 55 55 VAL C C 175.774 0.4 1 586 55 55 VAL CA C 63.21 0.4 1 587 55 55 VAL CB C 32.87 0.4 1 588 55 55 VAL CG1 C 20.375 0.4 1 589 55 55 VAL N N 116.755 0.4 1 590 56 56 GLN H H 8.018 0.02 1 591 56 56 GLN HA H 4.117 0.02 1 592 56 56 GLN HB2 H 1.674 0.02 2 593 56 56 GLN HB3 H 1.674 0.02 2 594 56 56 GLN HG2 H 2.036 0.02 2 595 56 56 GLN HG3 H 2.036 0.02 2 596 56 56 GLN HE21 H 7.335 0.02 2 597 56 56 GLN HE22 H 6.592 0.02 2 598 56 56 GLN C C 175.236 0.4 1 599 56 56 GLN CA C 55.697 0.4 1 600 56 56 GLN CB C 29.319 0.4 1 601 56 56 GLN CG C 34.051 0.4 1 602 56 56 GLN N N 120.192 0.4 1 603 56 56 GLN NE2 N 111.493 0.4 1 604 57 57 GLN H H 8.471 0.02 1 605 57 57 GLN HA H 4.204 0.02 1 606 57 57 GLN HB2 H 2.011 0.02 2 607 57 57 GLN HB3 H 1.837 0.02 2 608 57 57 GLN HG2 H 2.23 0.02 2 609 57 57 GLN HG3 H 2.148 0.02 2 610 57 57 GLN HE21 H 7.221 0.02 2 611 57 57 GLN HE22 H 6.701 0.02 2 612 57 57 GLN C C 175.819 0.4 1 613 57 57 GLN CA C 55.617 0.4 1 614 57 57 GLN CB C 29.094 0.4 1 615 57 57 GLN CG C 33.956 0.4 1 616 57 57 GLN N N 121.276 0.4 1 617 57 57 GLN NE2 N 111.982 0.4 1 618 58 58 HIS H H 8.366 0.02 1 619 58 58 HIS HA H 5.174 0.02 1 620 58 58 HIS HB2 H 2.776 0.02 2 621 58 58 HIS HB3 H 2.776 0.02 2 622 58 58 HIS HD2 H 7.174 0.02 1 623 58 58 HIS HE1 H 7.71 0.02 1 624 58 58 HIS C C 173.636 0.4 1 625 58 58 HIS CA C 54.353 0.4 1 626 58 58 HIS CB C 33.057 0.4 1 627 58 58 HIS CD2 C 119.084 0.4 1 628 58 58 HIS CE1 C 138.302 0.4 1 629 58 58 HIS N N 120.001 0.4 1 630 59 59 CYS H H 9.035 0.02 1 631 59 59 CYS HA H 4.442 0.02 1 632 59 59 CYS HB2 H 3.349 0.02 2 633 59 59 CYS HB3 H 3.349 0.02 2 634 59 59 CYS C C 176.334 0.4 1 635 59 59 CYS CA C 56.772 0.4 1 636 59 59 CYS CB C 32.642 0.4 1 637 59 59 CYS N N 121.924 0.4 1 638 60 60 PRO HA H 3.813 0.02 1 639 60 60 PRO HB2 H 0.237 0.02 2 640 60 60 PRO HB3 H 0.93 0.02 2 641 60 60 PRO HG2 H 0.531 0.02 2 642 60 60 PRO HG3 H -0.366 0.02 2 643 60 60 PRO HD2 H 3.332 0.02 2 644 60 60 PRO HD3 H 2.539 0.02 2 645 60 60 PRO CA C 64.661 0.4 1 646 60 60 PRO CB C 30.659 0.4 1 647 60 60 PRO CG C 25.793 0.4 1 648 60 60 PRO CD C 50.062 0.4 1 649 61 61 MET H H 9.135 0.02 1 650 61 61 MET HA H 4.317 0.02 1 651 61 61 MET HB2 H 1.348 0.02 2 652 61 61 MET HB3 H 1.09 0.02 2 653 61 61 MET HG2 H 2.271 0.02 2 654 61 61 MET HG3 H 2.143 0.02 2 655 61 61 MET HE H 1.808 0.02 1 656 61 61 MET C C 177.117 0.4 1 657 61 61 MET CA C 56.408 0.4 1 658 61 61 MET CB C 32.551 0.4 1 659 61 61 MET CG C 32.314 0.4 1 660 61 61 MET CE C 17.018 0.4 1 661 61 61 MET N N 117.676 0.4 1 662 62 62 CYS H H 8.011 0.02 1 663 62 62 CYS HA H 4.874 0.02 1 664 62 62 CYS HB2 H 3.368 0.02 2 665 62 62 CYS HB3 H 2.777 0.02 2 666 62 62 CYS C C 175.74 0.4 1 667 62 62 CYS CA C 58.273 0.4 1 668 62 62 CYS CB C 32.776 0.4 1 669 62 62 CYS N N 117.214 0.4 1 670 63 63 ARG H H 8.086 0.02 1 671 63 63 ARG HA H 3.925 0.02 1 672 63 63 ARG HB2 H 1.943 0.02 2 673 63 63 ARG HB3 H 1.801 0.02 2 674 63 63 ARG HG2 H 1.296 0.02 2 675 63 63 ARG HG3 H 1.296 0.02 2 676 63 63 ARG HD2 H 2.957 0.02 2 677 63 63 ARG HD3 H 2.957 0.02 2 678 63 63 ARG C C 175.326 0.4 1 679 63 63 ARG CA C 58.073 0.4 1 680 63 63 ARG CB C 27.136 0.4 1 681 63 63 ARG CG C 27.897 0.4 1 682 63 63 ARG CD C 43.035 0.4 1 683 63 63 ARG N N 116.555 0.4 1 684 64 64 GLN H H 8.003 0.02 1 685 64 64 GLN HA H 4.259 0.02 1 686 64 64 GLN HB2 H 2.056 0.02 2 687 64 64 GLN HB3 H 1.953 0.02 2 688 64 64 GLN HG2 H 2.533 0.02 2 689 64 64 GLN HG3 H 2.341 0.02 2 690 64 64 GLN HE21 H 7.611 0.02 2 691 64 64 GLN HE22 H 6.839 0.02 2 692 64 64 GLN C C 176.054 0.4 1 693 64 64 GLN CA C 56.316 0.4 1 694 64 64 GLN CB C 30.083 0.4 1 695 64 64 GLN CG C 35.392 0.4 1 696 64 64 GLN N N 118.932 0.4 1 697 64 64 GLN NE2 N 112.76 0.4 1 698 65 65 GLU H H 8.657 0.02 1 699 65 65 GLU HA H 4.003 0.02 1 700 65 65 GLU HB2 H 1.881 0.02 2 701 65 65 GLU HB3 H 1.81 0.02 2 702 65 65 GLU HG2 H 2.263 0.02 2 703 65 65 GLU HG3 H 2.263 0.02 2 704 65 65 GLU C C 176.781 0.4 1 705 65 65 GLU CA C 57.682 0.4 1 706 65 65 GLU CB C 29.9 0.4 1 707 65 65 GLU CG C 36.401 0.4 1 708 65 65 GLU N N 122.038 0.4 1 709 66 66 TRP H H 8.499 0.02 1 710 66 66 TRP HA H 4.404 0.02 1 711 66 66 TRP HB2 H 2.681 0.02 2 712 66 66 TRP HB3 H 2.548 0.02 2 713 66 66 TRP HD1 H 6.441 0.02 1 714 66 66 TRP HE1 H 5.827 0.02 1 715 66 66 TRP HE3 H 7.206 0.02 1 716 66 66 TRP HZ2 H 6.695 0.02 1 717 66 66 TRP HZ3 H 6.95 0.02 1 718 66 66 TRP HH2 H 7.08 0.02 1 719 66 66 TRP C C 175.46 0.4 1 720 66 66 TRP CA C 57.625 0.4 1 721 66 66 TRP CB C 29.358 0.4 1 722 66 66 TRP CD1 C 126.493 0.4 1 723 66 66 TRP CE3 C 119.966 0.4 1 724 66 66 TRP CZ2 C 112.825 0.4 1 725 66 66 TRP CZ3 C 119.921 0.4 1 726 66 66 TRP CH2 C 124.707 0.4 1 727 66 66 TRP N N 125.73 0.4 1 728 66 66 TRP NE1 N 122.571 0.4 1 729 67 67 LYS H H 6.93 0.02 1 730 67 67 LYS HA H 4.018 0.02 1 731 67 67 LYS HB2 H 1.402 0.02 2 732 67 67 LYS HB3 H 1.104 0.02 2 733 67 67 LYS HG2 H 1.128 0.02 2 734 67 67 LYS HG3 H 1.128 0.02 2 735 67 67 LYS HD2 H 1.445 0.02 2 736 67 67 LYS HD3 H 1.445 0.02 2 737 67 67 LYS HE2 H 2.76 0.02 2 738 67 67 LYS HE3 H 2.76 0.02 2 739 67 67 LYS C C 175.18 0.4 1 740 67 67 LYS CA C 54.514 0.4 1 741 67 67 LYS CB C 36.231 0.4 1 742 67 67 LYS CG C 25.134 0.4 1 743 67 67 LYS CD C 29.302 0.4 1 744 67 67 LYS CE C 42.499 0.4 1 745 67 67 LYS N N 127.396 0.4 1 746 68 68 PHE H H 8.43 0.02 1 747 68 68 PHE HA H 4.108 0.02 1 748 68 68 PHE HB2 H 3.184 0.02 2 749 68 68 PHE HB3 H 2.798 0.02 2 750 68 68 PHE HD1 H 7.618 0.02 1 751 68 68 PHE HD2 H 7.618 0.02 1 752 68 68 PHE HE1 H 7.489 0.02 1 753 68 68 PHE HE2 H 7.489 0.02 1 754 68 68 PHE HZ H 7.148 0.02 1 755 68 68 PHE C C 176.613 0.4 1 756 68 68 PHE CA C 59.961 0.4 1 757 68 68 PHE CB C 39.262 0.4 1 758 68 68 PHE CD1 C 133.212 0.4 1 759 68 68 PHE CE1 C 131.54 0.4 1 760 68 68 PHE CZ C 130.044 0.4 1 761 68 68 PHE N N 121.511 0.4 1 762 69 69 LYS H H 8.738 0.02 1 763 69 69 LYS HA H 3.995 0.02 1 764 69 69 LYS HB2 H 1.645 0.02 2 765 69 69 LYS HB3 H 1.239 0.02 2 766 69 69 LYS HG2 H 1.287 0.02 2 767 69 69 LYS HG3 H 1.224 0.02 2 768 69 69 LYS HD2 H 1.438 0.02 2 769 69 69 LYS HD3 H 1.438 0.02 2 770 69 69 LYS HE2 H 2.688 0.02 2 771 69 69 LYS HE3 H 2.688 0.02 2 772 69 69 LYS C C 175.651 0.4 1 773 69 69 LYS CA C 57.32 0.4 1 774 69 69 LYS CB C 33.361 0.4 1 775 69 69 LYS CG C 25.113 0.4 1 776 69 69 LYS CD C 29.314 0.4 1 777 69 69 LYS CE C 41.978 0.4 1 778 69 69 LYS N N 124.21 0.4 1 779 70 70 GLU H H 8.124 0.02 1 780 70 70 GLU HA H 4.031 0.02 1 781 70 70 GLU HB2 H 1.916 0.02 2 782 70 70 GLU HB3 H 1.737 0.02 2 783 70 70 GLU HG2 H 2.067 0.02 2 784 70 70 GLU HG3 H 2.067 0.02 2 785 70 70 GLU C C 181.125 0.4 1 786 70 70 GLU CA C 58.093 0.4 1 787 70 70 GLU CB C 31.183 0.4 1 788 70 70 GLU CG C 36.828 0.4 1 789 70 70 GLU N N 130.135 0.4 1 stop_ save_