data_18642 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Protein structure ; _BMRB_accession_number 18642 _BMRB_flat_file_name bmr18642.str _Entry_type original _Submission_date 2012-08-06 _Accession_date 2012-08-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mercier Pascal . . 2 Spratt Donald E. . 3 Manczyk Noah . . 4 Shaw Gary S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 344 "13C chemical shifts" 256 "15N chemical shifts" 62 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-07-10 update BMRB 'update entry citation' 2013-06-10 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15074 'Parkin in-between RING domain' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A molecular explanation for the recessive nature of parkin-linked Parkinson's disease.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23770917 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Spratt Donald E. . 2 'Julio Martinez-Torres' R. . . 3 Noh Yeong J. . 4 Mercier Pascal . . 5 Manczyk Noah . . 6 Barber Kathryn R. . 7 Aguirre Jacob D. . 8 Burchell Lynn . . 9 Purkiss Andrew . . 10 Walden Helen . . 11 Shaw Gary S. . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_name_full 'Nature communications' _Journal_volume 4 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1983 _Page_last 1983 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Protein _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Protein $Protein 'ZINC ION_1' $entity_ZN 'ZINC ION_2' $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_Protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Protein _Molecular_mass 7669.769 _Mol_thiol_state 'other bound and free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 68 _Mol_residue_sequence ; GSAEARWDEASNVTIKVSTK PCPKCRTPTERDGGCMHMVC TRAGCGFEWCWVCQTEWTRD CMGAHWFG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 ALA 4 4 GLU 5 5 ALA 6 6 ARG 7 7 TRP 8 8 ASP 9 9 GLU 10 10 ALA 11 11 SER 12 12 ASN 13 13 VAL 14 14 THR 15 15 ILE 16 16 LYS 17 17 VAL 18 18 SER 19 19 THR 20 20 LYS 21 21 PRO 22 22 CYS 23 23 PRO 24 24 LYS 25 25 CYS 26 26 ARG 27 27 THR 28 28 PRO 29 29 THR 30 30 GLU 31 31 ARG 32 32 ASP 33 33 GLY 34 34 GLY 35 35 CYS 36 36 MET 37 37 HIS 38 38 MET 39 39 VAL 40 40 CYS 41 41 THR 42 42 ARG 43 43 ALA 44 44 GLY 45 45 CYS 46 46 GLY 47 47 PHE 48 48 GLU 49 49 TRP 50 50 CYS 51 51 TRP 52 52 VAL 53 53 CYS 54 54 GLN 55 55 THR 56 56 GLU 57 57 TRP 58 58 THR 59 59 ARG 60 60 ASP 61 61 CYS 62 62 MET 63 63 GLY 64 64 ALA 65 65 HIS 66 66 TRP 67 67 PHE 68 68 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 BMRB 18990 entity_1 98.53 141 98.51 100.00 2.67e-40 PDB 2LWR "Solution Structure Of Ring2 Domain From Parkin" 100.00 68 100.00 100.00 2.21e-41 PDB 2M48 "Solution Structure Of Ibr-ring2 Tandem Domain From Parkin" 98.53 141 98.51 100.00 2.67e-40 GB AAL13983 "SD01679p [Drosophila melanogaster]" 98.53 482 98.51 100.00 2.17e-39 GB AAM18800 "PARKIN [Drosophila melanogaster]" 98.53 482 98.51 100.00 2.22e-39 GB AAM43930 "PARKIN [Drosophila melanogaster]" 98.53 482 98.51 100.00 2.22e-39 GB AAN12154 "parkin, isoform B [Drosophila melanogaster]" 98.53 482 98.51 100.00 2.22e-39 GB AAN12155 "parkin, isoform C [Drosophila melanogaster]" 98.53 482 98.51 100.00 2.22e-39 REF NP_730600 "parkin, isoform B [Drosophila melanogaster]" 98.53 482 98.51 100.00 2.22e-39 REF NP_730601 "parkin, isoform C [Drosophila melanogaster]" 98.53 482 98.51 100.00 2.22e-39 REF XP_001956965 "GF10184 [Drosophila ananassae]" 98.53 468 97.01 100.00 1.11e-38 REF XP_001973584 "GG13257 [Drosophila erecta]" 98.53 468 97.01 100.00 9.15e-39 REF XP_001984548 "GH16528 [Drosophila grimshawi]" 98.53 464 97.01 100.00 1.09e-38 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 no _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 'not present' _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 $Protein 'Fruit fly' 7227 Eukaryota Metazoa Drosophila melanogaster 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 _Details $Protein 'recombinant technology' . Escherichia coli . pGEX-6P-2 'GST-fusion protein with TEV cleavable tag.' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Added Roche EDTA-free protease inhibitor cocktail (~10 uM) to limit proteolysis during data collection' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling TRIS 20 mM 'natural abundance' 'sodium chloride' 120 mM 'natural abundance' DTT 5 mM 'natural abundance' $Protein 500 uM '[U-98% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'Added Roche EDTA-free protease inhibitor cocktail (~10 uM) to limit proteolysis during data collection' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling TRIS 20 mM 'natural abundance' 'sodium chloride' 120 mM 'natural abundance' DTT 5 mM 'natural abundance' $Protein 500 uM '[U-98% 13C; U-98% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'Added Roche EDTA-free protease inhibitor cocktail (~10 uM) to limit proteolysis during data collection' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling TRIS 20 mM 'natural abundance' 'sodium chloride' 120 mM 'natural abundance' DTT 5 mM 'natural abundance' $Protein 500 uM '[U-98% 13C; U-98% 15N]' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 'Varian VnmrJ 2.2D' loop_ _Vendor _Address _Electronic_address Varian . http://www.home.agilent.com stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2011.084.20.33 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . http://spin.niddk.nih.gov/NMRPipe stop_ loop_ _Task processing stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version 'Ver 5.7 Rev 2011.084.20.33' loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . http://spin.niddk.nih.gov/NMRPipe stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version '8.2.33 with Java 1.6.0_31' loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . http://www.onemoonscientific.com stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . http://www.cyana.org stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.31 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . http://nmr.cit.nih.gov/xplor-nih stop_ loop_ _Task refinement stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version TALOSPlus loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . http://spin.niddk.nih.gov/NMRPipe stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_Procheck _Saveframe_category software _Name Procheck _Version 3.5.4 loop_ _Vendor _Address _Electronic_address 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Tho' . http://www.ebi.ac.uk/thornton-srv/software/PROCHECK stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details '13C-enhanced triple resonance cold probe with z-gradients' 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_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_aromatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HNCACB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNHA_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_2 save_ save_3D_C(CO)NH_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_2D_(HB)CB(CGCD)HD_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _Sample_label $sample_2 save_ save_2D_(HB)CB(CGCDCE)HE_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCDCE)HE' _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 'ionic strength' 0.120 . M pH 7.25 . 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_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HCCH-TOCSY' '3D 1H-13C NOESY aliphatic' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HNHA' '3D C(CO)NH' '2D (HB)CB(CGCD)HD' '2D (HB)CB(CGCDCE)HE' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Protein _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 1 417 3 ALA C C 177.7490 0.400 1 2 417 3 ALA CA C 52.8470 0.400 1 3 417 3 ALA CB C 19.1360 0.400 1 4 418 4 GLU H H 8.2880 0.025 1 5 418 4 GLU HA H 4.2130 0.025 1 6 418 4 GLU HB2 H 2.0500 0.025 2 7 418 4 GLU HB3 H 1.9230 0.025 2 8 418 4 GLU HG2 H 2.2570 0.025 2 9 418 4 GLU C C 176.1500 0.400 1 10 418 4 GLU CA C 56.8360 0.400 1 11 418 4 GLU CB C 30.6480 0.400 1 12 418 4 GLU CG C 36.2320 0.400 1 13 418 4 GLU N N 119.6290 0.400 1 14 419 5 ALA H H 8.1710 0.025 1 15 419 5 ALA HA H 4.2540 0.025 1 16 419 5 ALA HB H 1.2970 0.025 1 17 419 5 ALA C C 177.3550 0.400 1 18 419 5 ALA CA C 52.5320 0.400 1 19 419 5 ALA CB C 19.1880 0.400 1 20 419 5 ALA N N 125.2100 0.400 1 21 420 6 ARG H H 8.1770 0.025 1 22 420 6 ARG HA H 4.2980 0.025 1 23 420 6 ARG HB2 H 1.7460 0.025 2 24 420 6 ARG HB3 H 1.6800 0.025 2 25 420 6 ARG HG2 H 1.5050 0.025 2 26 420 6 ARG HG3 H 1.5050 0.025 2 27 420 6 ARG HD2 H 3.1270 0.025 2 28 420 6 ARG C C 176.2990 0.400 1 29 420 6 ARG CA C 55.9230 0.400 1 30 420 6 ARG CB C 30.8360 0.400 1 31 420 6 ARG CG C 27.2280 0.400 1 32 420 6 ARG CD C 43.1500 0.400 1 33 420 6 ARG N N 120.1810 0.400 1 34 421 7 TRP H H 8.1820 0.025 1 35 421 7 TRP HA H 4.6740 0.025 1 36 421 7 TRP HB2 H 3.3490 0.025 2 37 421 7 TRP HB3 H 3.7020 0.025 2 38 421 7 TRP HD1 H 7.2330 0.025 1 39 421 7 TRP HE1 H 10.1300 0.025 1 40 421 7 TRP HE3 H 7.6500 0.025 1 41 421 7 TRP HZ2 H 7.5000 0.025 1 42 421 7 TRP HZ3 H 7.1590 0.025 1 43 421 7 TRP HH2 H 7.2730 0.025 1 44 421 7 TRP C C 175.7860 0.400 1 45 421 7 TRP CA C 57.5870 0.400 1 46 421 7 TRP CB C 29.9690 0.400 1 47 421 7 TRP CD1 C 127.0400 0.400 1 48 421 7 TRP CE3 C 121.1230 0.400 1 49 421 7 TRP CZ2 C 114.7110 0.400 1 50 421 7 TRP CZ3 C 122.2730 0.400 1 51 421 7 TRP CH2 C 124.8400 0.400 1 52 421 7 TRP N N 122.2520 0.400 1 53 421 7 TRP NE1 N 129.4400 0.400 1 54 422 8 ASP H H 8.1160 0.025 1 55 422 8 ASP HA H 4.4930 0.025 1 56 422 8 ASP HB2 H 2.4970 0.025 2 57 422 8 ASP HB3 H 2.4120 0.025 2 58 422 8 ASP C C 175.7860 0.400 1 59 422 8 ASP CA C 53.8200 0.400 1 60 422 8 ASP CB C 41.0490 0.400 1 61 422 8 ASP N N 121.7220 0.400 1 62 423 9 GLU H H 8.1100 0.025 1 63 423 9 GLU HA H 4.0980 0.025 1 64 423 9 GLU HB2 H 2.0530 0.025 2 65 423 9 GLU HB3 H 1.9400 0.025 2 66 423 9 GLU HG2 H 2.2570 0.025 2 67 423 9 GLU C C 176.2070 0.400 1 68 423 9 GLU CA C 57.2830 0.400 1 69 423 9 GLU CB C 30.0080 0.400 1 70 423 9 GLU CG C 36.2320 0.400 1 71 423 9 GLU N N 121.7260 0.400 1 72 424 10 ALA H H 8.2420 0.025 1 73 424 10 ALA HA H 4.2900 0.025 1 74 424 10 ALA HB H 1.4080 0.025 1 75 424 10 ALA C C 180.0430 0.400 1 76 424 10 ALA CA C 52.7480 0.400 1 77 424 10 ALA CB C 19.2750 0.400 1 78 424 10 ALA N N 123.6510 0.400 1 79 425 11 SER H H 8.0700 0.025 1 80 425 11 SER HA H 4.3940 0.025 1 81 425 11 SER HB2 H 3.8710 0.025 2 82 425 11 SER CA C 58.8790 0.400 1 83 425 11 SER CB C 63.5070 0.400 1 84 425 11 SER N N 113.8830 0.400 1 85 426 12 ASN H H 8.2760 0.025 1 86 426 12 ASN HA H 4.7290 0.025 1 87 426 12 ASN HB2 H 2.8510 0.025 2 88 426 12 ASN HB3 H 2.7710 0.025 2 89 426 12 ASN HD21 H 7.5780 0.025 2 90 426 12 ASN HD22 H 6.8610 0.025 2 91 426 12 ASN CA C 53.3400 0.400 1 92 426 12 ASN CB C 38.7280 0.400 1 93 426 12 ASN N N 120.5660 0.400 1 94 426 12 ASN ND2 N 112.7700 0.400 1 95 427 13 VAL H H 7.9500 0.025 1 96 427 13 VAL HA H 4.1760 0.025 1 97 427 13 VAL HB H 2.1190 0.025 1 98 427 13 VAL HG2 H 0.9320 0.025 2 99 427 13 VAL CA C 62.3290 0.400 1 100 427 13 VAL CB C 32.6260 0.400 1 101 427 13 VAL CG2 C 20.9200 0.400 2 102 427 13 VAL N N 119.3900 0.400 1 103 428 14 THR H H 8.2180 0.025 1 104 428 14 THR HA H 4.3590 0.025 1 105 428 14 THR HB H 4.1660 0.025 1 106 428 14 THR HG2 H 1.2000 0.025 1 107 428 14 THR CA C 62.2300 0.400 1 108 428 14 THR CB C 69.5610 0.400 1 109 428 14 THR CG2 C 22.0200 0.400 1 110 428 14 THR N N 118.2030 0.400 1 111 429 15 ILE H H 8.1350 0.025 1 112 429 15 ILE HA H 4.1870 0.025 1 113 429 15 ILE HB H 1.8640 0.025 1 114 429 15 ILE HG12 H 1.4810 0.025 2 115 429 15 ILE HG13 H 1.1700 0.025 2 116 429 15 ILE HG2 H 0.9000 0.025 1 117 429 15 ILE HD1 H 0.8570 0.025 1 118 429 15 ILE CA C 60.8990 0.400 1 119 429 15 ILE CB C 38.7150 0.400 1 120 429 15 ILE CG1 C 27.0880 0.400 1 121 429 15 ILE CG2 C 17.5150 0.400 1 122 429 15 ILE CD1 C 12.7200 0.400 1 123 429 15 ILE N N 124.0640 0.400 1 124 430 16 LYS H H 8.4040 0.025 1 125 430 16 LYS HA H 4.4360 0.025 1 126 430 16 LYS HB2 H 1.8430 0.025 2 127 430 16 LYS HB3 H 1.7720 0.025 2 128 430 16 LYS HG2 H 1.4600 0.025 2 129 430 16 LYS HG3 H 1.3960 0.025 2 130 430 16 LYS HD2 H 1.6890 0.025 2 131 430 16 LYS HE2 H 3.0230 0.025 2 132 430 16 LYS HE3 H 1.4060 0.025 2 133 430 16 LYS CA C 55.8800 0.400 1 134 430 16 LYS CB C 33.3870 0.400 1 135 430 16 LYS CG C 24.6600 0.400 1 136 430 16 LYS CD C 29.0460 0.400 1 137 430 16 LYS CE C 42.1940 0.400 1 138 430 16 LYS N N 126.2890 0.400 1 139 431 17 VAL H H 8.2800 0.025 1 140 431 17 VAL HA H 4.2960 0.025 1 141 431 17 VAL HB H 2.1730 0.025 1 142 431 17 VAL HG1 H 1.0100 0.025 2 143 431 17 VAL CA C 62.3840 0.400 1 144 431 17 VAL CB C 33.2740 0.400 1 145 431 17 VAL CG1 C 21.1270 0.400 2 146 431 17 VAL N N 122.1970 0.400 1 147 432 18 SER HA H 4.4860 0.025 1 148 432 18 SER HB2 H 3.9010 0.025 2 149 432 18 SER C C 173.7770 0.400 1 150 432 18 SER CA C 58.6500 0.400 1 151 432 18 SER CB C 64.5340 0.400 1 152 433 19 THR H H 7.8300 0.025 1 153 433 19 THR HA H 5.4520 0.025 1 154 433 19 THR HB H 3.9720 0.025 1 155 433 19 THR HG2 H 1.1290 0.025 1 156 433 19 THR C C 174.1140 0.400 1 157 433 19 THR CA C 60.6410 0.400 1 158 433 19 THR CB C 72.1800 0.400 1 159 433 19 THR CG2 C 21.9450 0.400 1 160 433 19 THR N N 114.3040 0.400 1 161 434 20 LYS H H 8.8870 0.025 1 162 434 20 LYS HA H 4.7090 0.025 1 163 434 20 LYS HB2 H 1.4670 0.025 2 164 434 20 LYS HB3 H 1.3450 0.025 2 165 434 20 LYS HG2 H 1.1010 0.025 2 166 434 20 LYS HG3 H 0.7770 0.025 2 167 434 20 LYS HD2 H 1.0060 0.025 2 168 434 20 LYS HD3 H -0.0980 0.025 2 169 434 20 LYS HE2 H 2.4250 0.025 2 170 434 20 LYS HE3 H 1.9880 0.025 2 171 434 20 LYS CA C 54.4000 0.400 1 172 434 20 LYS CB C 36.9590 0.400 1 173 434 20 LYS CG C 26.3810 0.400 1 174 434 20 LYS CD C 29.8000 0.400 1 175 434 20 LYS CE C 42.2330 0.400 1 176 434 20 LYS N N 122.1270 0.400 1 177 435 21 PRO HA H 4.2600 0.025 1 178 435 21 PRO HB2 H 1.8320 0.025 2 179 435 21 PRO HB3 H 1.3070 0.025 2 180 435 21 PRO HG2 H 1.9350 0.025 2 181 435 21 PRO HG3 H 1.8150 0.025 2 182 435 21 PRO HD2 H 3.6920 0.025 2 183 435 21 PRO HD3 H 3.4120 0.025 2 184 435 21 PRO C C 175.2920 0.400 1 185 435 21 PRO CA C 60.7740 0.400 1 186 435 21 PRO CB C 30.9130 0.400 1 187 435 21 PRO CG C 27.1810 0.400 1 188 435 21 PRO CD C 50.1540 0.400 1 189 436 22 CYS H H 7.7900 0.025 1 190 436 22 CYS HA H 3.4770 0.025 1 191 436 22 CYS HB2 H 3.1100 0.025 2 192 436 22 CYS CA C 56.9400 0.400 1 193 436 22 CYS CB C 31.6900 0.400 1 194 436 22 CYS N N 125.2270 0.400 1 195 437 23 PRO HA H 3.8140 0.025 1 196 437 23 PRO HB2 H 2.2250 0.025 2 197 437 23 PRO HB3 H 1.5000 0.025 2 198 437 23 PRO HG2 H 1.4100 0.025 2 199 437 23 PRO HG3 H 1.2840 0.025 2 200 437 23 PRO HD2 H 2.0560 0.025 2 201 437 23 PRO HD3 H 1.6960 0.025 2 202 437 23 PRO C C 176.3990 0.400 1 203 437 23 PRO CA C 64.2370 0.400 1 204 437 23 PRO CB C 32.5340 0.400 1 205 437 23 PRO CG C 27.2880 0.400 1 206 437 23 PRO CD C 49.2170 0.400 1 207 438 24 LYS H H 8.3600 0.025 1 208 438 24 LYS HA H 3.9760 0.025 1 209 438 24 LYS HB2 H 1.4330 0.025 2 210 438 24 LYS HB3 H 0.4040 0.025 2 211 438 24 LYS HG2 H 0.8620 0.025 2 212 438 24 LYS HG3 H 0.7850 0.025 2 213 438 24 LYS HD2 H 1.6050 0.025 2 214 438 24 LYS HD3 H 1.3150 0.025 2 215 438 24 LYS HE2 H 2.7550 0.025 2 216 438 24 LYS C C 176.9160 0.400 1 217 438 24 LYS CA C 57.5540 0.400 1 218 438 24 LYS CB C 33.3740 0.400 1 219 438 24 LYS CG C 24.7680 0.400 1 220 438 24 LYS CD C 28.9690 0.400 1 221 438 24 LYS CE C 42.1960 0.400 1 222 438 24 LYS N N 118.2390 0.400 1 223 439 25 CYS H H 8.3360 0.025 1 224 439 25 CYS HA H 4.7590 0.025 1 225 439 25 CYS HB2 H 3.2020 0.025 2 226 439 25 CYS HB3 H 2.8890 0.025 2 227 439 25 CYS C C 176.5940 0.400 1 228 439 25 CYS CA C 59.3330 0.400 1 229 439 25 CYS CB C 31.5550 0.400 1 230 439 25 CYS N N 118.6630 0.400 1 231 440 26 ARG H H 8.1080 0.025 1 232 440 26 ARG HA H 3.9710 0.025 1 233 440 26 ARG HB2 H 2.1780 0.025 2 234 440 26 ARG HB3 H 1.9850 0.025 2 235 440 26 ARG HG2 H 1.4790 0.025 2 236 440 26 ARG HG3 H 1.3590 0.025 2 237 440 26 ARG HD2 H 3.0370 0.025 2 238 440 26 ARG HD3 H 2.9910 0.025 2 239 440 26 ARG C C 175.2700 0.400 1 240 440 26 ARG CA C 57.1830 0.400 1 241 440 26 ARG CB C 26.2330 0.400 1 242 440 26 ARG CG C 26.4190 0.400 1 243 440 26 ARG CD C 42.2220 0.400 1 244 440 26 ARG N N 116.9570 0.400 1 245 441 27 THR H H 8.6800 0.025 1 246 441 27 THR HA H 4.3740 0.025 1 247 441 27 THR HB H 4.0340 0.025 1 248 441 27 THR HG2 H 1.2850 0.025 1 249 441 27 THR CA C 63.2290 0.400 1 250 441 27 THR CB C 68.8470 0.400 1 251 441 27 THR CG2 C 21.0230 0.400 1 252 441 27 THR N N 122.1420 0.400 1 253 442 28 PRO HA H 4.1560 0.025 1 254 442 28 PRO HB2 H 2.2020 0.025 2 255 442 28 PRO HB3 H 1.9410 0.025 2 256 442 28 PRO HG2 H 2.2040 0.025 2 257 442 28 PRO HG3 H 1.9420 0.025 2 258 442 28 PRO HD2 H 4.2270 0.025 2 259 442 28 PRO HD3 H 3.7830 0.025 2 260 442 28 PRO C C 176.2230 0.400 1 261 442 28 PRO CA C 64.2190 0.400 1 262 442 28 PRO CB C 31.8000 0.400 1 263 442 28 PRO CG C 28.0870 0.400 1 264 442 28 PRO CD C 51.9280 0.400 1 265 443 29 THR H H 9.1100 0.025 1 266 443 29 THR HA H 4.7300 0.025 1 267 443 29 THR HB H 4.6900 0.025 1 268 443 29 THR HG2 H 1.5540 0.025 1 269 443 29 THR C C 172.2210 0.400 1 270 443 29 THR CA C 62.5240 0.400 1 271 443 29 THR CB C 71.5650 0.400 1 272 443 29 THR CG2 C 21.1410 0.400 1 273 443 29 THR N N 122.8540 0.400 1 274 444 30 GLU H H 8.7300 0.025 1 275 444 30 GLU HA H 4.9330 0.025 1 276 444 30 GLU HB2 H 1.9870 0.025 2 277 444 30 GLU HB3 H 1.8820 0.025 2 278 444 30 GLU HG2 H 2.2570 0.025 2 279 444 30 GLU HG3 H 2.6360 0.025 2 280 444 30 GLU C C 175.3080 0.400 1 281 444 30 GLU CA C 55.0000 0.400 1 282 444 30 GLU CB C 31.6990 0.400 1 283 444 30 GLU CG C 36.9200 0.400 1 284 444 30 GLU N N 126.0540 0.400 1 285 445 31 ARG H H 8.1800 0.025 1 286 445 31 ARG HA H 3.7130 0.025 1 287 445 31 ARG HB2 H 0.8830 0.025 2 288 445 31 ARG HB3 H 0.2150 0.025 2 289 445 31 ARG HG2 H 0.7840 0.025 2 290 445 31 ARG HG3 H 0.6090 0.025 2 291 445 31 ARG HD2 H 2.0930 0.025 2 292 445 31 ARG HD3 H 1.6310 0.025 2 293 445 31 ARG C C 175.2470 0.400 1 294 445 31 ARG CA C 56.2150 0.400 1 295 445 31 ARG CB C 30.7970 0.400 1 296 445 31 ARG CG C 26.6400 0.400 1 297 445 31 ARG CD C 43.1330 0.400 1 298 445 31 ARG N N 123.5580 0.400 1 299 446 32 ASP H H 8.4870 0.025 1 300 446 32 ASP HA H 4.6580 0.025 1 301 446 32 ASP HB2 H 2.6460 0.025 2 302 446 32 ASP HB3 H 2.4680 0.025 2 303 446 32 ASP C C 176.0480 0.400 1 304 446 32 ASP CA C 52.9000 0.400 1 305 446 32 ASP CB C 41.3650 0.400 1 306 446 32 ASP N N 126.5900 0.400 1 307 447 33 GLY H H 8.0470 0.025 1 308 447 33 GLY HA2 H 3.7460 0.025 2 309 447 33 GLY HA3 H 3.8400 0.025 2 310 447 33 GLY C C 174.2200 0.400 1 311 447 33 GLY CA C 45.8320 0.400 1 312 447 33 GLY N N 111.2120 0.400 1 313 448 34 GLY H H 8.3800 0.025 1 314 448 34 GLY HA2 H 3.6500 0.025 2 315 448 34 GLY HA3 H 3.9500 0.025 2 316 448 34 GLY C C 174.0950 0.400 1 317 448 34 GLY CA C 45.2670 0.400 1 318 448 34 GLY N N 108.6550 0.400 1 319 449 35 CYS H H 7.8310 0.025 1 320 449 35 CYS HA H 4.0130 0.025 1 321 449 35 CYS HB2 H 2.8420 0.025 2 322 449 35 CYS HB3 H 2.7090 0.025 2 323 449 35 CYS C C 174.8670 0.400 1 324 449 35 CYS CA C 59.2600 0.400 1 325 449 35 CYS CB C 28.1330 0.400 1 326 449 35 CYS N N 120.5670 0.400 1 327 450 36 MET H H 8.9200 0.025 1 328 450 36 MET HA H 4.5510 0.025 1 329 450 36 MET HB2 H 3.0560 0.025 2 330 450 36 MET HB3 H 2.7210 0.025 2 331 450 36 MET HG2 H 2.8540 0.025 2 332 450 36 MET HG3 H 2.7190 0.025 2 333 450 36 MET HE H 1.9600 0.025 1 334 450 36 MET C C 174.7430 0.400 1 335 450 36 MET CA C 54.9700 0.400 1 336 450 36 MET CB C 34.1600 0.400 1 337 450 36 MET CG C 33.8160 0.400 1 338 450 36 MET CE C 18.4300 0.400 1 339 450 36 MET N N 124.0500 0.400 1 340 451 37 HIS H H 7.5750 0.025 1 341 451 37 HIS HA H 3.6790 0.025 1 342 451 37 HIS HB2 H 2.6090 0.025 2 343 451 37 HIS HB3 H 1.0840 0.025 2 344 451 37 HIS HD2 H 5.8090 0.025 1 345 451 37 HIS C C 172.2240 0.400 1 346 451 37 HIS CA C 53.8120 0.400 1 347 451 37 HIS CB C 28.9000 0.400 1 348 451 37 HIS CD2 C 113.8410 0.400 1 349 451 37 HIS N N 120.1600 0.400 1 350 452 38 MET H H 9.1300 0.025 1 351 452 38 MET HA H 4.3330 0.025 1 352 452 38 MET HB2 H 0.9030 0.025 2 353 452 38 MET HB3 H 0.1110 0.025 2 354 452 38 MET HG2 H 1.9980 0.025 2 355 452 38 MET HG3 H 0.6560 0.025 2 356 452 38 MET HE H 1.6780 0.025 1 357 452 38 MET C C 175.6610 0.400 1 358 452 38 MET CA C 52.5890 0.400 1 359 452 38 MET CB C 28.0740 0.400 1 360 452 38 MET CG C 30.7020 0.400 1 361 452 38 MET CE C 15.9100 0.400 1 362 452 38 MET N N 128.4130 0.400 1 363 453 39 VAL H H 8.0500 0.025 1 364 453 39 VAL HA H 4.3300 0.025 1 365 453 39 VAL HB H 1.7590 0.025 1 366 453 39 VAL HG1 H 0.7300 0.025 2 367 453 39 VAL HG2 H 0.4060 0.025 2 368 453 39 VAL C C 175.3770 0.400 1 369 453 39 VAL CA C 61.4850 0.400 1 370 453 39 VAL CB C 33.2950 0.400 1 371 453 39 VAL CG1 C 20.6180 0.400 2 372 453 39 VAL CG2 C 20.2160 0.400 2 373 453 39 VAL N N 121.7840 0.400 1 374 454 40 CYS H H 9.0000 0.025 1 375 454 40 CYS HA H 4.6040 0.025 1 376 454 40 CYS HB2 H 3.5000 0.025 2 377 454 40 CYS HB3 H 3.3430 0.025 2 378 454 40 CYS C C 177.7660 0.400 1 379 454 40 CYS CA C 61.6230 0.400 1 380 454 40 CYS CB C 31.8260 0.400 1 381 454 40 CYS N N 130.3330 0.400 1 382 455 41 THR H H 8.5020 0.025 1 383 455 41 THR HA H 4.3990 0.025 1 384 455 41 THR HB H 4.6250 0.025 1 385 455 41 THR HG2 H 1.3340 0.025 1 386 455 41 THR C C 175.2400 0.400 1 387 455 41 THR CA C 61.5880 0.400 1 388 455 41 THR CB C 69.3200 0.400 1 389 455 41 THR CG2 C 21.9240 0.400 1 390 455 41 THR N N 118.6780 0.400 1 391 456 42 ARG H H 9.0600 0.025 1 392 456 42 ARG HA H 4.2320 0.025 1 393 456 42 ARG HB2 H 2.1460 0.025 2 394 456 42 ARG HB3 H 1.8400 0.025 2 395 456 42 ARG HG2 H 1.7790 0.025 2 396 456 42 ARG HD2 H 3.3090 0.025 2 397 456 42 ARG C C 177.7630 0.400 1 398 456 42 ARG CA C 57.2150 0.400 1 399 456 42 ARG CB C 29.9600 0.400 1 400 456 42 ARG CG C 27.1280 0.400 1 401 456 42 ARG CD C 43.1420 0.400 1 402 456 42 ARG N N 128.7090 0.400 1 403 457 43 ALA H H 9.0400 0.025 1 404 457 43 ALA HA H 4.1530 0.025 1 405 457 43 ALA HB H 1.4150 0.025 1 406 457 43 ALA CA C 53.8080 0.400 1 407 457 43 ALA CB C 17.6420 0.400 1 408 457 43 ALA N N 133.1230 0.400 1 409 458 44 GLY H H 8.8300 0.025 1 410 458 44 GLY HA3 H 3.6620 0.025 2 411 458 44 GLY CA C 45.0840 0.400 1 412 458 44 GLY N N 111.2000 0.400 1 413 459 45 CYS H H 8.0500 0.025 1 414 459 45 CYS HA H 4.6360 0.025 1 415 459 45 CYS HB2 H 3.1840 0.025 2 416 459 45 CYS HB3 H 2.5020 0.025 2 417 459 45 CYS C C 173.5380 0.400 1 418 459 45 CYS CA C 60.4900 0.400 1 419 459 45 CYS CB C 30.0020 0.400 1 420 459 45 CYS N N 122.9700 0.400 1 421 460 46 GLY H H 7.6700 0.025 1 422 460 46 GLY HA2 H 4.2600 0.025 2 423 460 46 GLY HA3 H 4.0800 0.025 2 424 460 46 GLY C C 173.7420 0.400 1 425 460 46 GLY CA C 46.2000 0.400 1 426 460 46 GLY N N 104.3380 0.400 1 427 461 47 PHE H H 8.9100 0.025 1 428 461 47 PHE HA H 4.5900 0.025 1 429 461 47 PHE HB2 H 3.3690 0.025 2 430 461 47 PHE HB3 H 3.0620 0.025 2 431 461 47 PHE HD1 H 7.3590 0.025 3 432 461 47 PHE HE1 H 7.1720 0.025 3 433 461 47 PHE HZ H 7.3240 0.025 1 434 461 47 PHE C C 174.4380 0.400 1 435 461 47 PHE CA C 60.0870 0.400 1 436 461 47 PHE CB C 41.3330 0.400 1 437 461 47 PHE CD1 C 132.1300 0.400 1 438 461 47 PHE CE1 C 131.2200 0.400 1 439 461 47 PHE CZ C 128.9200 0.400 1 440 461 47 PHE N N 124.8420 0.400 1 441 462 48 GLU H H 7.8400 0.025 1 442 462 48 GLU HA H 5.7250 0.025 1 443 462 48 GLU HB2 H 2.1790 0.025 2 444 462 48 GLU HB3 H 1.8930 0.025 2 445 462 48 GLU HG2 H 2.6220 0.025 2 446 462 48 GLU HG3 H 2.2670 0.025 2 447 462 48 GLU C C 176.0330 0.400 1 448 462 48 GLU CA C 54.5780 0.400 1 449 462 48 GLU CB C 31.3880 0.400 1 450 462 48 GLU CG C 37.0630 0.400 1 451 462 48 GLU N N 125.2450 0.400 1 452 463 49 TRP H H 9.2350 0.025 1 453 463 49 TRP HA H 5.5050 0.025 1 454 463 49 TRP HB2 H 3.0990 0.025 2 455 463 49 TRP HB3 H 3.0570 0.025 2 456 463 49 TRP HD1 H 7.2250 0.025 1 457 463 49 TRP HE1 H 10.0050 0.025 1 458 463 49 TRP HE3 H 7.5320 0.025 1 459 463 49 TRP HZ2 H 7.4960 0.025 1 460 463 49 TRP HZ3 H 6.7960 0.025 1 461 463 49 TRP HH2 H 7.0270 0.025 1 462 463 49 TRP C C 172.9360 0.400 1 463 463 49 TRP CA C 53.7710 0.400 1 464 463 49 TRP CB C 31.6950 0.400 1 465 463 49 TRP CD1 C 128.6600 0.400 1 466 463 49 TRP CE3 C 121.0500 0.400 1 467 463 49 TRP CZ2 C 113.4200 0.400 1 468 463 49 TRP CZ3 C 120.9500 0.400 1 469 463 49 TRP CH2 C 125.2500 0.400 1 470 463 49 TRP N N 121.3020 0.400 1 471 463 49 TRP NE1 N 131.4910 0.400 1 472 464 50 CYS H H 8.7150 0.025 1 473 464 50 CYS HA H 5.4150 0.025 1 474 464 50 CYS HB2 H 3.5250 0.025 2 475 464 50 CYS HB3 H 3.1750 0.025 2 476 464 50 CYS C C 177.2410 0.400 1 477 464 50 CYS CA C 58.0910 0.400 1 478 464 50 CYS CB C 32.6930 0.400 1 479 464 50 CYS N N 120.8920 0.400 1 480 465 51 TRP H H 9.7980 0.025 1 481 465 51 TRP HA H 4.4400 0.025 1 482 465 51 TRP HB2 H 3.4530 0.025 2 483 465 51 TRP HB3 H 3.4010 0.025 2 484 465 51 TRP HD1 H 6.9840 0.025 1 485 465 51 TRP HE1 H 10.2460 0.025 1 486 465 51 TRP HE3 H 7.2560 0.025 1 487 465 51 TRP HZ2 H 7.5020 0.025 1 488 465 51 TRP HZ3 H 7.1050 0.025 1 489 465 51 TRP HH2 H 7.3810 0.025 1 490 465 51 TRP C C 176.0270 0.400 1 491 465 51 TRP CA C 60.7460 0.400 1 492 465 51 TRP CB C 31.2300 0.400 1 493 465 51 TRP CD1 C 126.1800 0.400 1 494 465 51 TRP CE3 C 122.4500 0.400 1 495 465 51 TRP CZ2 C 114.3800 0.400 1 496 465 51 TRP CZ3 C 122.1830 0.400 1 497 465 51 TRP CH2 C 126.2400 0.400 1 498 465 51 TRP N N 131.1630 0.400 1 499 465 51 TRP NE1 N 128.3400 0.400 1 500 466 52 VAL H H 8.6300 0.025 1 501 466 52 VAL HA H 3.6340 0.025 1 502 466 52 VAL HB H 1.5670 0.025 1 503 466 52 VAL HG1 H 1.0470 0.025 2 504 466 52 VAL HG2 H 0.6950 0.025 2 505 466 52 VAL CA C 65.6200 0.400 1 506 466 52 VAL CB C 33.3600 0.400 1 507 466 52 VAL CG1 C 22.7440 0.400 2 508 466 52 VAL CG2 C 21.1170 0.400 2 509 466 52 VAL N N 118.1980 0.400 1 510 467 53 CYS H H 7.8200 0.025 1 511 467 53 CYS HA H 3.4780 0.025 1 512 467 53 CYS HB2 H 3.1000 0.025 2 513 467 53 CYS HB3 H 2.9400 0.025 2 514 467 53 CYS CA C 57.1340 0.400 1 515 467 53 CYS CB C 31.6580 0.400 1 516 468 54 GLN HA H 4.0360 0.025 1 517 468 54 GLN HB2 H 2.3210 0.025 2 518 468 54 GLN HG2 H 2.2120 0.025 2 519 468 54 GLN HG3 H 2.0520 0.025 2 520 468 54 GLN HE21 H 6.7820 0.025 2 521 468 54 GLN HE22 H 7.6050 0.025 2 522 468 54 GLN CA C 58.0510 0.400 1 523 468 54 GLN CB C 26.4760 0.400 1 524 468 54 GLN CG C 36.1530 0.400 1 525 468 54 GLN NE2 N 111.7290 0.400 1 526 469 55 THR H H 7.0800 0.025 1 527 469 55 THR HA H 4.7120 0.025 1 528 469 55 THR HB H 4.4720 0.025 1 529 469 55 THR HG2 H 1.2190 0.025 1 530 469 55 THR C C 173.2450 0.400 1 531 469 55 THR CA C 59.1300 0.400 1 532 469 55 THR CB C 71.6550 0.400 1 533 469 55 THR CG2 C 21.1150 0.400 1 534 470 56 GLU H H 8.9020 0.025 1 535 470 56 GLU HA H 4.2960 0.025 1 536 470 56 GLU HB2 H 2.2390 0.025 2 537 470 56 GLU HB3 H 2.0730 0.025 2 538 470 56 GLU HG2 H 2.4000 0.025 2 539 470 56 GLU HG3 H 2.3400 0.025 2 540 470 56 GLU C C 175.6030 0.400 1 541 470 56 GLU CA C 57.1140 0.400 1 542 470 56 GLU CB C 29.9400 0.400 1 543 470 56 GLU CG C 35.6700 0.400 1 544 470 56 GLU N N 120.9500 0.400 1 545 471 57 TRP H H 8.3500 0.025 1 546 471 57 TRP HA H 4.3000 0.025 1 547 471 57 TRP HB2 H 2.7780 0.025 2 548 471 57 TRP HB3 H 2.6430 0.025 2 549 471 57 TRP HD1 H 7.1900 0.025 1 550 471 57 TRP HE1 H 10.2460 0.025 1 551 471 57 TRP HE3 H 7.7340 0.025 1 552 471 57 TRP HZ2 H 7.5430 0.025 1 553 471 57 TRP HZ3 H 7.2720 0.025 1 554 471 57 TRP HH2 H 7.2400 0.025 1 555 471 57 TRP CA C 58.2600 0.400 1 556 471 57 TRP CB C 29.4820 0.400 1 557 471 57 TRP CD1 C 121.8500 0.400 1 558 471 57 TRP CE3 C 121.3100 0.400 1 559 471 57 TRP CZ2 C 114.2300 0.400 1 560 471 57 TRP CZ3 C 124.7200 0.400 1 561 471 57 TRP CH2 C 125.6760 0.400 1 562 471 57 TRP N N 127.1270 0.400 1 563 471 57 TRP NE1 N 128.3480 0.400 1 564 472 58 THR H H 8.0690 0.025 1 565 472 58 THR HA H 4.4250 0.025 1 566 472 58 THR HG2 H 1.1600 0.025 1 567 472 58 THR CA C 58.9300 0.400 1 568 472 58 THR CG2 C 21.2100 0.400 1 569 472 58 THR N N 117.4800 0.400 1 570 473 59 ARG HA H 3.7920 0.025 1 571 473 59 ARG HB2 H 1.7860 0.025 2 572 473 59 ARG HG2 H 1.6200 0.025 2 573 473 59 ARG HD2 H 3.1810 0.025 2 574 473 59 ARG C C 177.9910 0.400 1 575 473 59 ARG CA C 58.1000 0.400 1 576 473 59 ARG CB C 29.4600 0.400 1 577 473 59 ARG CG C 27.2400 0.400 1 578 473 59 ARG CD C 43.1510 0.400 1 579 474 60 ASP H H 7.7400 0.025 1 580 474 60 ASP HA H 4.2280 0.025 1 581 474 60 ASP HB2 H 2.5360 0.025 2 582 474 60 ASP HB3 H 2.4270 0.025 2 583 474 60 ASP C C 178.1620 0.400 1 584 474 60 ASP CA C 57.0680 0.400 1 585 474 60 ASP CB C 40.3660 0.400 1 586 474 60 ASP N N 119.7390 0.400 1 587 475 61 CYS H H 6.9710 0.025 1 588 475 61 CYS HA H 3.4050 0.025 1 589 475 61 CYS HB2 H 2.7090 0.025 2 590 475 61 CYS HB3 H 1.4610 0.025 2 591 475 61 CYS CA C 64.6100 0.400 1 592 475 61 CYS CB C 29.0920 0.400 1 593 475 61 CYS N N 120.9280 0.400 1 594 476 62 MET HA H 4.0140 0.025 1 595 476 62 MET HB2 H 2.1100 0.025 2 596 476 62 MET HB3 H 1.8730 0.025 2 597 476 62 MET HG2 H 2.2100 0.025 2 598 476 62 MET HE H 1.9300 0.025 1 599 476 62 MET CA C 58.0100 0.400 1 600 476 62 MET CB C 32.5500 0.400 1 601 476 62 MET CG C 36.1800 0.400 1 602 476 62 MET CE C 16.9700 0.400 1 603 477 63 GLY H H 9.1550 0.025 1 604 477 63 GLY HA2 H 4.0300 0.025 2 605 477 63 GLY HA3 H 3.7400 0.025 2 606 477 63 GLY C C 174.4180 0.400 1 607 477 63 GLY CA C 45.6060 0.400 1 608 477 63 GLY N N 111.9380 0.400 1 609 478 64 ALA H H 7.3460 0.025 1 610 478 64 ALA HA H 4.2900 0.025 1 611 478 64 ALA HB H 0.9840 0.025 1 612 478 64 ALA C C 178.2150 0.400 1 613 478 64 ALA CA C 53.4600 0.400 1 614 478 64 ALA CB C 20.3900 0.400 1 615 478 64 ALA N N 121.6920 0.400 1 616 479 65 HIS H H 8.3010 0.025 1 617 479 65 HIS HA H 4.9000 0.025 1 618 479 65 HIS HB2 H 3.3030 0.025 2 619 479 65 HIS HB3 H 3.2180 0.025 2 620 479 65 HIS HD1 H 9.6200 0.025 1 621 479 65 HIS HD2 H 7.1800 0.025 1 622 479 65 HIS HE1 H 7.7100 0.025 1 623 479 65 HIS C C 173.5120 0.400 1 624 479 65 HIS CA C 54.4800 0.400 1 625 479 65 HIS CB C 27.7330 0.400 1 626 479 65 HIS CD2 C 125.9800 0.400 1 627 479 65 HIS CE1 C 138.6000 0.400 1 628 479 65 HIS N N 114.9620 0.400 1 629 480 66 TRP H H 8.0980 0.025 1 630 480 66 TRP HA H 4.3010 0.025 1 631 480 66 TRP HB2 H 2.7810 0.025 2 632 480 66 TRP HB3 H 2.6470 0.025 2 633 480 66 TRP HD1 H 6.6320 0.025 1 634 480 66 TRP HE1 H 9.4330 0.025 1 635 480 66 TRP HE3 H 7.2590 0.025 1 636 480 66 TRP HZ2 H 6.9730 0.025 1 637 480 66 TRP HZ3 H 7.4130 0.025 1 638 480 66 TRP HH2 H 7.1160 0.025 1 639 480 66 TRP CA C 58.2600 0.400 1 640 480 66 TRP CB C 29.5500 0.400 1 641 480 66 TRP CD1 C 126.4700 0.400 1 642 480 66 TRP CE3 C 119.5700 0.400 1 643 480 66 TRP CZ2 C 113.7000 0.400 1 644 480 66 TRP CZ3 C 122.7400 0.400 1 645 480 66 TRP CH2 C 123.7700 0.400 1 646 480 66 TRP N N 121.7990 0.400 1 647 480 66 TRP NE1 N 128.8290 0.400 1 648 481 67 PHE HA H 4.8320 0.025 1 649 481 67 PHE HB2 H 3.0610 0.025 2 650 481 67 PHE HB3 H 2.8050 0.025 2 651 481 67 PHE HD1 H 7.0220 0.025 3 652 481 67 PHE HE1 H 6.9000 0.025 3 653 481 67 PHE C C 175.0660 0.400 1 654 481 67 PHE CA C 56.6000 0.400 1 655 481 67 PHE CB C 41.0060 0.400 1 656 481 67 PHE CD1 C 131.6800 0.400 1 657 481 67 PHE CE1 C 130.9300 0.400 1 658 482 68 GLY H H 7.6700 0.025 1 659 482 68 GLY HA2 H 3.7000 0.025 2 660 482 68 GLY HA3 H 3.6500 0.025 2 661 482 68 GLY CA C 46.5200 0.400 1 662 482 68 GLY N N 115.0550 0.400 1 stop_ save_