data_19315 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the Catalytic Domain of HHARI ; _BMRB_accession_number 19315 _BMRB_flat_file_name bmr19315.str _Entry_type original _Submission_date 2013-07-09 _Accession_date 2013-07-09 _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 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" 380 "13C chemical shifts" 222 "15N chemical shifts" 87 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-11-11 original author . stop_ _Original_release_date 2013-11-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of the HHARI catalytic domain shows glimpses of a HECT E3 ligase' _Citation_status submitted _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24058416 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Spratt Donald E. . 2 Mercier Pascal . . 3 Gary Shaw S. . stop_ _Journal_abbreviation 'PLoS ONE' _Journal_volume 8 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e74047 _Page_last e74047 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'HHARI Catalytic Domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'HHARI Catalytic Domain' $entity_1 '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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 8439.303 _Mol_thiol_state 'other bound and free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 74 _Mol_residue_sequence ; GSKKCDDDSETSNWIAANTK ECPKCHVTIEKDGGSNHMVC RNQNCKAEFCWVCLGPWEPH GSAWYNCNRYNEDD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 323 GLY 2 324 SER 3 325 LYS 4 326 LYS 5 327 CYS 6 328 ASP 7 329 ASP 8 330 ASP 9 331 SER 10 332 GLU 11 333 THR 12 334 SER 13 335 ASN 14 336 TRP 15 337 ILE 16 338 ALA 17 339 ALA 18 340 ASN 19 341 THR 20 342 LYS 21 343 GLU 22 344 CYS 23 345 PRO 24 346 LYS 25 347 CYS 26 348 HIS 27 349 VAL 28 350 THR 29 351 ILE 30 352 GLU 31 353 LYS 32 354 ASP 33 355 GLY 34 356 GLY 35 357 SER 36 358 ASN 37 359 HIS 38 360 MET 39 361 VAL 40 362 CYS 41 363 ARG 42 364 ASN 43 365 GLN 44 366 ASN 45 367 CYS 46 368 LYS 47 369 ALA 48 370 GLU 49 371 PHE 50 372 CYS 51 373 TRP 52 374 VAL 53 375 CYS 54 376 LEU 55 377 GLY 56 378 PRO 57 379 TRP 58 380 GLU 59 381 PRO 60 382 HIS 61 383 GLY 62 384 SER 63 385 ALA 64 386 TRP 65 387 TYR 66 388 ASN 67 389 CYS 68 390 ASN 69 391 ARG 70 392 TYR 71 393 ASN 72 394 GLU 73 395 ASP 74 396 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 1WD2 "Solution Structure Of The C-Terminal Ring From A Ring-Ibr- Ring (Triad) Motif" 79.73 60 98.31 98.31 1.31e-34 PDB 2M9Y "Solution Structure Of The Catalytic Domain Of Hhari" 100.00 74 100.00 100.00 1.81e-46 PDB 4KBL "Structure Of Hhari, A Ring-ibr-ring Ubiquitin Ligase: Autoinhibition Of An Ariadne-family E3 And Insights Into Ligation Mechani" 97.30 559 98.61 98.61 2.67e-42 PDB 4KC9 "Structure Of Hhari, A Ring-ibr-ring Ubiquitin Ligase: Autoinhibition Of An Ariadne-family E3 And Insights Into Ligation Mechani" 97.30 559 97.22 97.22 5.26e-41 DBJ BAD92669 "Ariadne-1 protein homolog variant [Homo sapiens]" 97.30 526 98.61 98.61 1.74e-42 DBJ BAG35590 "unnamed protein product [Homo sapiens]" 97.30 557 98.61 98.61 3.16e-42 EMBL CAA08817 "putative RING finger protein [Homo sapiens]" 97.30 260 98.61 98.61 8.28e-45 EMBL CAA10274 "Ariadne protein (ARI) [Homo sapiens]" 97.30 463 98.61 98.61 7.49e-43 EMBL CAB45870 "UbcH 7-binding protein [Homo sapiens]" 97.30 557 98.61 98.61 3.43e-42 EMBL CAF98343 "unnamed protein product [Tetraodon nigroviridis]" 97.30 600 98.61 98.61 3.79e-42 EMBL CAH65069 "hypothetical protein RCJMB04_2l18 [Gallus gallus]" 97.30 349 98.61 98.61 2.51e-43 GB AAD28088 "UbcH 7-binding protein [Homo sapiens]" 97.30 557 98.61 98.61 3.10e-42 GB AAH38034 "Ariadne ubiquitin-conjugating enzyme E2 binding protein homolog 1 (Drosophila) [Mus musculus]" 97.30 445 98.61 98.61 7.78e-43 GB AAH51877 "Ariadne homolog, ubiquitin-conjugating enzyme E2 binding protein, 1 (Drosophila) [Homo sapiens]" 97.30 557 98.61 98.61 3.16e-42 GB AAH57523 "Ariadne ubiquitin-conjugating enzyme E2 binding protein homolog 1 (Drosophila) [Danio rerio]" 97.30 527 98.61 98.61 2.00e-42 GB AAH57680 "Arih1 protein [Mus musculus]" 97.30 555 98.61 98.61 3.04e-42 REF NP_001013126 "E3 ubiquitin-protein ligase ARIH1 [Rattus norvegicus]" 97.30 555 98.61 98.61 3.04e-42 REF NP_001025558 "ariadne RBR E3 ubiquitin protein ligase 1 [Gallus gallus]" 97.30 349 98.61 98.61 2.51e-43 REF NP_001075183 "E3 ubiquitin-protein ligase ARIH1 [Bos taurus]" 97.30 555 98.61 98.61 3.04e-42 REF NP_001089823 "E3 ubiquitin-protein ligase arih1 [Xenopus laevis]" 97.30 529 98.61 98.61 1.86e-42 REF NP_001116952 "E3 ubiquitin-protein ligase arih1 [Xenopus (Silurana) tropicalis]" 97.30 529 98.61 98.61 1.86e-42 SP A2VEA3 "RecName: Full=E3 ubiquitin-protein ligase ARIH1; AltName: Full=Protein ariadne-1 homolog; Short=ARI-1" 97.30 555 98.61 98.61 3.04e-42 SP B1H1E4 "RecName: Full=E3 ubiquitin-protein ligase arih1; AltName: Full=Protein ariadne-1 homolog; Short=ARI-1" 97.30 529 98.61 98.61 1.86e-42 SP Q32NS4 "RecName: Full=E3 ubiquitin-protein ligase arih1; AltName: Full=Protein ariadne-1 homolog; Short=ARI-1" 97.30 529 98.61 98.61 1.86e-42 SP Q6NW85 "RecName: Full=E3 ubiquitin-protein ligase arih1l" 97.30 533 98.61 98.61 2.83e-42 SP Q6PFJ9 "RecName: Full=E3 ubiquitin-protein ligase arih1; AltName: Full=Protein ariadne-1 homolog; Short=ARI-1" 97.30 527 98.61 98.61 2.00e-42 TPG DAA25726 "TPA: protein ariadne-1 homolog [Bos taurus]" 97.30 555 98.61 98.61 3.04e-42 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_ZN (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 _Strain $entity_1 'E. coli' 562 Bacteria . Escherichia coli BL21(DE3)-RIL 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 . pGEX-6P-2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '13C,15N-HHARI RING2' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling MES 20 mM 'natural abundance' 'sodium chloride' 120 mM 'natural abundance' DTT 5 mM 'natural abundance' $entity_1 2.3 mM '[U-98% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '13C,15N-HHARI RING2' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling MES 20 mM 'natural abundance' 'sodium chloride' 120 mM 'natural abundance' DTT 5 mM 'natural abundance' $entity_1 2.3 mM '[U-98% 13C; U-98% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 'Varian VnmrJ 2.2D' loop_ _Vendor _Address _Electronic_address Varian . www.agilent.com stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2013.021.23.09 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version 'Ver 7.9 Rev 2013.021.23.09' loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 9.0.0beta76 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . 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 2.33 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_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 refinement 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_2 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 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_1H-13C_NOESY_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_2D_(HB)CB(CGCD)HD_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _Sample_label $sample_2 save_ save_2D_(HB)CB(CGCDCE)HE_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCDCE)HE' _Sample_label $sample_2 save_ save_2D_HCN_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HCN' _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 6.5 . 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 '1H and 13C errors correspond to the peak ID tolerances used in the program Cyana, not the digital resolution' loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D HNCACB' '3D CBCA(CO)NH' '2D (HB)CB(CGCD)HD' '2D (HB)CB(CGCDCE)HE' '2D HCN' 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 'HHARI Catalytic Domain' _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 1 324 2 SER CA C 58.4620 0.4 1 2 324 2 SER CB C 64.0650 0.4 1 3 325 3 LYS H H 8.4440 0.025 1 4 325 3 LYS HA H 4.5190 0.025 1 5 325 3 LYS CA C 56.5360 0.4 1 6 325 3 LYS CB C 33.1170 0.4 1 7 325 3 LYS N N 123.5600 0.4 1 8 326 4 LYS H H 8.5160 0.025 1 9 326 4 LYS HA H 4.3630 0.025 1 10 326 4 LYS HB2 H 1.7630 0.025 2 11 326 4 LYS HB3 H 1.8260 0.025 2 12 326 4 LYS HG2 H 1.4470 0.025 2 13 326 4 LYS CA C 56.6170 0.4 1 14 326 4 LYS CB C 33.0800 0.4 1 15 326 4 LYS N N 123.8880 0.4 1 16 327 5 CYS H H 8.4640 0.025 1 17 327 5 CYS HA H 4.5050 0.025 1 18 327 5 CYS HB2 H 2.9540 0.025 2 19 327 5 CYS CA C 58.3500 0.4 1 20 327 5 CYS CB C 28.2300 0.4 1 21 327 5 CYS N N 120.5450 0.4 1 22 328 6 ASP H H 8.4620 0.025 1 23 328 6 ASP HA H 4.5340 0.025 1 24 328 6 ASP HB2 H 2.7500 0.025 2 25 328 6 ASP HB3 H 2.6610 0.025 2 26 328 6 ASP CA C 54.5560 0.4 1 27 328 6 ASP CB C 40.9820 0.4 1 28 328 6 ASP N N 122.7770 0.4 1 29 329 7 ASP H H 8.1750 0.025 1 30 329 7 ASP HA H 4.6270 0.025 1 31 329 7 ASP HB2 H 2.7090 0.025 2 32 329 7 ASP CA C 54.5560 0.4 1 33 329 7 ASP CB C 41.2650 0.4 1 34 329 7 ASP N N 120.2510 0.4 1 35 330 8 ASP HB2 H 2.7330 0.025 2 36 330 8 ASP CA C 54.5440 0.4 1 37 330 8 ASP CB C 40.8620 0.4 1 38 331 9 SER H H 8.3060 0.025 1 39 331 9 SER HA H 4.3690 0.025 1 40 331 9 SER HB2 H 3.9240 0.025 2 41 331 9 SER HB3 H 3.8750 0.025 2 42 331 9 SER CA C 59.4150 0.4 1 43 331 9 SER CB C 63.8150 0.4 1 44 331 9 SER N N 116.1130 0.4 1 45 332 10 GLU H H 8.4520 0.025 1 46 332 10 GLU HA H 4.3480 0.025 1 47 332 10 GLU HB2 H 2.0280 0.025 2 48 332 10 GLU HB3 H 2.1360 0.025 2 49 332 10 GLU HG2 H 2.2940 0.025 2 50 332 10 GLU CA C 57.1030 0.4 1 51 332 10 GLU CB C 30.0200 0.4 1 52 332 10 GLU CG C 36.2400 0.4 1 53 332 10 GLU N N 122.4790 0.4 1 54 333 11 THR H H 8.1070 0.025 1 55 333 11 THR HA H 4.2800 0.025 1 56 333 11 THR HB H 4.2500 0.025 1 57 333 11 THR HG2 H 1.2040 0.025 1 58 333 11 THR CA C 62.5850 0.4 1 59 333 11 THR CB C 69.7140 0.4 1 60 333 11 THR CG2 C 21.6800 0.4 1 61 333 11 THR N N 114.0750 0.4 1 62 334 12 SER H H 8.2810 0.025 1 63 334 12 SER HA H 4.3910 0.025 1 64 334 12 SER HB2 H 3.8330 0.025 2 65 334 12 SER HB3 H 3.8150 0.025 2 66 334 12 SER CA C 59.1270 0.4 1 67 334 12 SER CB C 63.5020 0.4 1 68 334 12 SER N N 117.7200 0.4 1 69 335 13 ASN H H 8.3640 0.025 1 70 335 13 ASN HA H 4.6850 0.025 1 71 335 13 ASN HB2 H 2.7690 0.025 2 72 335 13 ASN HD21 H 7.5620 0.025 2 73 335 13 ASN HD22 H 6.8920 0.025 2 74 335 13 ASN CA C 53.7250 0.4 1 75 335 13 ASN CB C 38.8650 0.4 1 76 335 13 ASN N N 120.8490 0.4 1 77 335 13 ASN ND2 N 112.4500 0.4 1 78 336 14 TRP H H 8.0710 0.025 1 79 336 14 TRP HA H 4.6000 0.025 1 80 336 14 TRP HB2 H 3.3120 0.025 2 81 336 14 TRP HD1 H 7.2500 0.025 1 82 336 14 TRP HE1 H 10.1740 0.025 1 83 336 14 TRP HE3 H 7.6240 0.025 1 84 336 14 TRP HZ2 H 7.4800 0.025 1 85 336 14 TRP HZ3 H 7.1090 0.025 1 86 336 14 TRP HH2 H 7.2200 0.025 1 87 336 14 TRP CA C 58.2500 0.4 1 88 336 14 TRP CB C 29.4420 0.4 1 89 336 14 TRP CD1 C 127.0300 0.4 1 90 336 14 TRP CE3 C 120.9200 0.4 1 91 336 14 TRP CZ2 C 114.7700 0.4 1 92 336 14 TRP CZ3 C 122.0200 0.4 1 93 336 14 TRP CH2 C 124.7400 0.4 1 94 336 14 TRP N N 121.7160 0.4 1 95 336 14 TRP NE1 N 129.8760 0.4 1 96 337 15 ILE H H 7.9200 0.025 1 97 337 15 ILE HA H 3.9660 0.025 1 98 337 15 ILE HB H 1.7630 0.025 1 99 337 15 ILE HG12 H 1.4220 0.025 2 100 337 15 ILE HG13 H 1.0770 0.025 2 101 337 15 ILE HG2 H 0.8530 0.025 1 102 337 15 ILE HD1 H 0.8480 0.025 1 103 337 15 ILE CA C 61.6740 0.4 1 104 337 15 ILE CB C 38.8050 0.4 1 105 337 15 ILE CG1 C 27.6700 0.4 1 106 337 15 ILE CG2 C 17.2900 0.4 1 107 337 15 ILE CD1 C 12.9600 0.4 1 108 337 15 ILE N N 122.8870 0.4 1 109 338 16 ALA H H 8.0990 0.025 1 110 338 16 ALA HA H 4.1840 0.025 1 111 338 16 ALA HB H 1.4350 0.025 1 112 338 16 ALA CA C 53.0570 0.4 1 113 338 16 ALA CB C 19.0870 0.4 1 114 338 16 ALA N N 126.9130 0.4 1 115 339 17 ALA H H 8.1190 0.025 1 116 339 17 ALA HA H 4.3640 0.025 1 117 339 17 ALA HB H 1.4520 0.025 1 118 339 17 ALA CA C 52.8920 0.4 1 119 339 17 ALA CB C 19.4230 0.4 1 120 339 17 ALA N N 122.0810 0.4 1 121 340 18 ASN H H 8.4250 0.025 1 122 340 18 ASN HA H 5.0080 0.025 1 123 340 18 ASN HB2 H 2.9630 0.025 2 124 340 18 ASN HB3 H 2.6900 0.025 2 125 340 18 ASN HD21 H 7.4970 0.025 2 126 340 18 ASN HD22 H 6.8650 0.025 2 127 340 18 ASN CA C 53.4230 0.4 1 128 340 18 ASN CB C 39.2990 0.4 1 129 340 18 ASN N N 117.3970 0.4 1 130 340 18 ASN ND2 N 112.9020 0.4 1 131 341 19 THR H H 7.8000 0.025 1 132 341 19 THR HA H 5.3870 0.025 1 133 341 19 THR HB H 4.1590 0.025 1 134 341 19 THR HG2 H 1.2040 0.025 1 135 341 19 THR CA C 61.3100 0.4 1 136 341 19 THR CB C 71.8250 0.4 1 137 341 19 THR CG2 C 21.9000 0.4 1 138 341 19 THR N N 111.7610 0.4 1 139 342 20 LYS H H 8.7640 0.025 1 140 342 20 LYS HA H 4.5420 0.025 1 141 342 20 LYS HB2 H 1.6250 0.025 2 142 342 20 LYS HB3 H 1.1170 0.025 2 143 342 20 LYS HG2 H 0.7500 0.025 2 144 342 20 LYS HG3 H 1.0000 0.025 2 145 342 20 LYS HD2 H 0.1820 0.025 2 146 342 20 LYS HD3 H 1.0590 0.025 2 147 342 20 LYS HE2 H 2.3400 0.025 2 148 342 20 LYS HE3 H 1.8700 0.025 2 149 342 20 LYS CA C 55.5510 0.4 1 150 342 20 LYS CB C 37.0980 0.4 1 151 342 20 LYS CG C 26.7700 0.4 1 152 342 20 LYS CD C 29.7300 0.4 1 153 342 20 LYS CE C 42.1400 0.4 1 154 342 20 LYS N N 122.4310 0.4 1 155 343 21 GLU H H 7.8400 0.025 1 156 343 21 GLU HA H 4.6260 0.025 1 157 343 21 GLU HB2 H 1.6740 0.025 2 158 343 21 GLU HB3 H 1.5490 0.025 2 159 343 21 GLU HG2 H 2.1150 0.025 2 160 343 21 GLU CA C 54.6050 0.4 1 161 343 21 GLU CB C 32.0340 0.4 1 162 343 21 GLU CG C 36.3100 0.4 1 163 343 21 GLU N N 118.4500 0.4 1 164 344 22 CYS H H 8.4420 0.025 1 165 344 22 CYS HA H 3.8610 0.025 1 166 344 22 CYS HB2 H 3.0300 0.025 2 167 344 22 CYS HB3 H 3.1000 0.025 2 168 344 22 CYS CA C 56.2150 0.4 1 169 344 22 CYS CB C 31.0720 0.4 1 170 344 22 CYS N N 124.8140 0.4 1 171 345 23 PRO HA H 4.1330 0.025 1 172 345 23 PRO HB2 H 2.0970 0.025 2 173 345 23 PRO HB3 H 1.8660 0.025 2 174 345 23 PRO HG2 H 1.6640 0.025 2 175 345 23 PRO HG3 H 1.3930 0.025 2 176 345 23 PRO HD2 H 2.6830 0.025 2 177 345 23 PRO HD3 H 2.4070 0.025 2 178 345 23 PRO CA C 63.4820 0.4 1 179 345 23 PRO CB C 32.3650 0.4 1 180 345 23 PRO CG C 26.6300 0.4 1 181 345 23 PRO CD C 49.0900 0.4 1 182 346 24 LYS H H 9.0970 0.025 1 183 346 24 LYS HA H 4.3390 0.025 1 184 346 24 LYS HB2 H 1.7700 0.025 2 185 346 24 LYS HB3 H 1.6825 0.025 2 186 346 24 LYS HG2 H 1.3850 0.025 2 187 346 24 LYS HG3 H 1.2000 0.025 2 188 346 24 LYS HD2 H 1.5790 0.025 2 189 346 24 LYS HD3 H 1.6790 0.025 2 190 346 24 LYS HE2 H 2.9600 0.025 2 191 346 24 LYS CA C 56.9900 0.4 1 192 346 24 LYS CB C 33.2470 0.4 1 193 346 24 LYS CG C 24.8200 0.4 1 194 346 24 LYS CD C 28.2300 0.4 1 195 346 24 LYS CE C 41.9600 0.4 1 196 346 24 LYS N N 121.8020 0.4 1 197 347 25 CYS H H 8.5790 0.025 1 198 347 25 CYS HA H 4.8430 0.025 1 199 347 25 CYS HB2 H 3.0630 0.025 2 200 347 25 CYS HB3 H 2.7000 0.025 2 201 347 25 CYS CA C 59.1860 0.4 1 202 347 25 CYS CB C 31.5330 0.4 1 203 347 25 CYS N N 119.8020 0.4 1 204 348 26 HIS H H 7.6770 0.025 1 205 348 26 HIS HA H 4.4550 0.025 1 206 348 26 HIS HB2 H 3.4480 0.025 2 207 348 26 HIS HD2 H 7.0200 0.025 1 208 348 26 HIS HE1 H 8.4000 0.025 1 209 348 26 HIS CA C 57.5800 0.4 1 210 348 26 HIS CB C 25.8610 0.4 1 211 348 26 HIS CD2 C 119.5700 0.4 1 212 348 26 HIS CE1 C 135.7500 0.4 1 213 348 26 HIS N N 116.2720 0.4 1 214 348 26 HIS ND1 N 180.4650 0.4 1 215 348 26 HIS NE2 N 217.2870 0.4 1 216 349 27 VAL H H 8.4190 0.025 1 217 349 27 VAL HA H 4.2620 0.025 1 218 349 27 VAL HB H 2.2730 0.025 1 219 349 27 VAL HG1 H 1.1300 0.025 2 220 349 27 VAL HG2 H 1.1240 0.025 2 221 349 27 VAL CA C 63.7200 0.4 1 222 349 27 VAL CB C 32.0610 0.4 1 223 349 27 VAL CG1 C 21.6800 0.4 2 224 349 27 VAL CG2 C 23.2300 0.4 2 225 349 27 VAL N N 121.8070 0.4 1 226 350 28 THR H H 8.3510 0.025 1 227 350 28 THR HA H 4.4980 0.025 1 228 350 28 THR HB H 4.0970 0.025 1 229 350 28 THR HG2 H 1.3020 0.025 1 230 350 28 THR CA C 64.1840 0.4 1 231 350 28 THR CB C 69.9140 0.4 1 232 350 28 THR CG2 C 22.4800 0.4 1 233 350 28 THR N N 121.0100 0.4 1 234 351 29 ILE H H 9.1220 0.025 1 235 351 29 ILE HA H 4.6400 0.025 1 236 351 29 ILE HB H 2.1210 0.025 1 237 351 29 ILE HG12 H 1.7130 0.025 2 238 351 29 ILE HG13 H 1.3560 0.025 2 239 351 29 ILE HG2 H 1.0910 0.025 1 240 351 29 ILE HD1 H 1.1400 0.025 1 241 351 29 ILE CA C 59.7640 0.4 1 242 351 29 ILE CB C 41.5280 0.4 1 243 351 29 ILE CG1 C 28.5800 0.4 1 244 351 29 ILE CG2 C 17.0200 0.4 1 245 351 29 ILE CD1 C 15.0100 0.4 1 246 351 29 ILE N N 125.1340 0.4 1 247 352 30 GLU H H 8.1820 0.025 1 248 352 30 GLU HA H 5.0180 0.025 1 249 352 30 GLU HB2 H 1.9610 0.025 2 250 352 30 GLU HB3 H 1.8650 0.025 2 251 352 30 GLU HG2 H 2.2310 0.025 2 252 352 30 GLU CA C 54.4440 0.4 1 253 352 30 GLU CB C 32.0400 0.4 1 254 352 30 GLU CG C 36.4200 0.4 1 255 352 30 GLU N N 124.8560 0.4 1 256 353 31 LYS H H 7.9790 0.025 1 257 353 31 LYS HA H 3.6030 0.025 1 258 353 31 LYS HB2 H 0.0710 0.025 2 259 353 31 LYS HB3 H 1.0300 0.025 2 260 353 31 LYS HG2 H 0.5310 0.025 2 261 353 31 LYS HG3 H 0.7680 0.025 2 262 353 31 LYS HD2 H 0.3210 0.025 2 263 353 31 LYS HD3 H 0.4920 0.025 2 264 353 31 LYS HE2 H 2.4300 0.025 2 265 353 31 LYS HE3 H 2.3460 0.025 2 266 353 31 LYS CA C 56.5580 0.4 1 267 353 31 LYS CB C 32.8620 0.4 1 268 353 31 LYS CG C 24.5100 0.4 1 269 353 31 LYS CD C 28.5900 0.4 1 270 353 31 LYS CE C 42.3700 0.4 1 271 353 31 LYS N N 125.1460 0.4 1 272 354 32 ASP H H 8.2780 0.025 1 273 354 32 ASP HA H 4.6570 0.025 1 274 354 32 ASP HB2 H 2.6200 0.025 2 275 354 32 ASP HB3 H 2.5330 0.025 2 276 354 32 ASP CA C 53.2400 0.4 1 277 354 32 ASP CB C 41.4390 0.4 1 278 354 32 ASP N N 126.8810 0.4 1 279 355 33 GLY H H 8.0470 0.025 1 280 355 33 GLY HA2 H 3.9170 0.025 2 281 355 33 GLY HA3 H 3.8870 0.025 2 282 355 33 GLY CA C 45.2110 0.4 1 283 355 33 GLY N N 109.7050 0.4 1 284 356 34 GLY H H 8.3820 0.025 1 285 356 34 GLY HA2 H 3.9240 0.025 2 286 356 34 GLY HA3 H 3.7940 0.025 2 287 356 34 GLY CA C 45.5610 0.4 1 288 356 34 GLY N N 107.3600 0.4 1 289 357 35 SER H H 7.8480 0.025 1 290 357 35 SER HA H 4.4200 0.025 1 291 357 35 SER HB2 H 3.6150 0.025 2 292 357 35 SER HB3 H 3.9240 0.025 2 293 357 35 SER CA C 57.4400 0.4 1 294 357 35 SER CB C 64.2500 0.4 1 295 357 35 SER N N 114.4050 0.4 1 296 358 36 ASN H H 8.8760 0.025 1 297 358 36 ASN HA H 4.7910 0.025 1 298 358 36 ASN HB2 H 3.1200 0.025 2 299 358 36 ASN HB3 H 3.5870 0.025 2 300 358 36 ASN HD21 H 7.8270 0.025 2 301 358 36 ASN HD22 H 7.0410 0.025 2 302 358 36 ASN CA C 54.2700 0.4 1 303 358 36 ASN CB C 39.4870 0.4 1 304 358 36 ASN N N 119.7790 0.4 1 305 358 36 ASN ND2 N 112.6600 0.4 1 306 359 37 HIS H H 7.9850 0.025 1 307 359 37 HIS HA H 3.3450 0.025 1 308 359 37 HIS HB2 H 2.4740 0.025 2 309 359 37 HIS HB3 H 1.0550 0.025 2 310 359 37 HIS HD2 H 5.8600 0.025 1 311 359 37 HIS HE1 H 8.1500 0.025 1 312 359 37 HIS CA C 53.9460 0.4 1 313 359 37 HIS CB C 26.9600 0.4 1 314 359 37 HIS CD2 C 114.9000 0.4 1 315 359 37 HIS CE1 C 136.1900 0.4 1 316 359 37 HIS N N 120.3360 0.4 1 317 359 37 HIS ND1 N 185.2070 0.4 1 318 359 37 HIS NE2 N 217.4540 0.4 1 319 360 38 MET H H 8.7360 0.025 1 320 360 38 MET HA H 4.4860 0.025 1 321 360 38 MET HB2 H 1.0430 0.025 2 322 360 38 MET HB3 H 0.4200 0.025 2 323 360 38 MET HG2 H 2.4480 0.025 2 324 360 38 MET HG3 H 2.2570 0.025 2 325 360 38 MET HE H 1.8620 0.025 1 326 360 38 MET CA C 52.4480 0.4 1 327 360 38 MET CB C 30.4490 0.4 1 328 360 38 MET CG C 31.8500 0.4 1 329 360 38 MET CE C 16.4900 0.4 1 330 360 38 MET N N 129.0380 0.4 1 331 361 39 VAL H H 7.7240 0.025 1 332 361 39 VAL HA H 4.4060 0.025 1 333 361 39 VAL HB H 1.6590 0.025 1 334 361 39 VAL HG1 H 0.7310 0.025 2 335 361 39 VAL HG2 H 0.4570 0.025 2 336 361 39 VAL CA C 60.9180 0.4 1 337 361 39 VAL CB C 33.5230 0.4 1 338 361 39 VAL CG1 C 20.4500 0.4 2 339 361 39 VAL CG2 C 20.3700 0.4 2 340 361 39 VAL N N 120.8030 0.4 1 341 362 40 CYS H H 9.3360 0.025 1 342 362 40 CYS HA H 4.0610 0.025 1 343 362 40 CYS HB2 H 3.1040 0.025 2 344 362 40 CYS HB3 H 3.4280 0.025 2 345 362 40 CYS CA C 61.8700 0.4 1 346 362 40 CYS CB C 31.4570 0.4 1 347 362 40 CYS N N 130.4860 0.4 1 348 363 41 ARG H H 7.9120 0.025 1 349 363 41 ARG HA H 4.2330 0.025 1 350 363 41 ARG HB2 H 1.9320 0.025 2 351 363 41 ARG HB3 H 2.0520 0.025 2 352 363 41 ARG HG2 H 1.7680 0.025 2 353 363 41 ARG HG3 H 2.2290 0.025 2 354 363 41 ARG HD2 H 3.3010 0.025 2 355 363 41 ARG CA C 56.6450 0.4 1 356 363 41 ARG CB C 30.2640 0.4 1 357 363 41 ARG CG C 27.2900 0.4 1 358 363 41 ARG CD C 43.5000 0.4 1 359 363 41 ARG N N 125.0720 0.4 1 360 364 42 ASN H H 9.4680 0.025 1 361 364 42 ASN HA H 4.7600 0.025 1 362 364 42 ASN HB2 H 4.1050 0.025 2 363 364 42 ASN HB3 H 2.7660 0.025 2 364 364 42 ASN HD21 H 8.5270 0.025 2 365 364 42 ASN HD22 H 7.4120 0.025 2 366 364 42 ASN CA C 53.1600 0.4 1 367 364 42 ASN CB C 38.1280 0.4 1 368 364 42 ASN N N 124.3710 0.4 1 369 364 42 ASN ND2 N 114.2200 0.4 1 370 365 43 GLN H H 9.4280 0.025 1 371 365 43 GLN HA H 3.9820 0.025 1 372 365 43 GLN HB2 H 2.2240 0.025 2 373 365 43 GLN HB3 H 2.1000 0.025 2 374 365 43 GLN HG2 H 2.4900 0.025 2 375 365 43 GLN HE21 H 7.4630 0.025 2 376 365 43 GLN HE22 H 7.0530 0.025 2 377 365 43 GLN CA C 58.1090 0.4 1 378 365 43 GLN CB C 28.1700 0.4 1 379 365 43 GLN CG C 33.8600 0.4 1 380 365 43 GLN N N 129.3680 0.4 1 381 365 43 GLN NE2 N 113.2200 0.4 1 382 366 44 ASN H H 7.9770 0.025 1 383 366 44 ASN HA H 4.7660 0.025 1 384 366 44 ASN HB2 H 2.9560 0.025 2 385 366 44 ASN HB3 H 2.6540 0.025 2 386 366 44 ASN HD21 H 7.6970 0.025 2 387 366 44 ASN HD22 H 7.0300 0.025 2 388 366 44 ASN CA C 53.4790 0.4 1 389 366 44 ASN CB C 38.8130 0.4 1 390 366 44 ASN N N 115.0990 0.4 1 391 366 44 ASN ND2 N 113.7200 0.4 1 392 367 45 CYS H H 8.1340 0.025 1 393 367 45 CYS HA H 4.3630 0.025 1 394 367 45 CYS HB2 H 3.1670 0.025 2 395 367 45 CYS HB3 H 2.4790 0.025 2 396 367 45 CYS CA C 60.8800 0.4 1 397 367 45 CYS CB C 32.5640 0.4 1 398 367 45 CYS N N 124.0970 0.4 1 399 368 46 LYS H H 7.8380 0.025 1 400 368 46 LYS HA H 4.1750 0.025 1 401 368 46 LYS HB2 H 2.0050 0.025 2 402 368 46 LYS HB3 H 1.9010 0.025 2 403 368 46 LYS HG2 H 1.3180 0.025 2 404 368 46 LYS HD2 H 1.7240 0.025 2 405 368 46 LYS HE2 H 3.0660 0.025 2 406 368 46 LYS HE3 H 2.9680 0.025 2 407 368 46 LYS CA C 57.8740 0.4 1 408 368 46 LYS CB C 29.6310 0.4 1 409 368 46 LYS CG C 24.9800 0.4 1 410 368 46 LYS CD C 29.4400 0.4 1 411 368 46 LYS CE C 41.8300 0.4 1 412 368 46 LYS N N 109.3660 0.4 1 413 369 47 ALA H H 8.9570 0.025 1 414 369 47 ALA HA H 4.2130 0.025 1 415 369 47 ALA HB H 1.5380 0.025 1 416 369 47 ALA CA C 54.2500 0.4 1 417 369 47 ALA CB C 20.0470 0.4 1 418 369 47 ALA N N 125.6360 0.4 1 419 370 48 GLU H H 8.4370 0.025 1 420 370 48 GLU HA H 5.7130 0.025 1 421 370 48 GLU HB2 H 2.2500 0.025 2 422 370 48 GLU HB3 H 2.0000 0.025 2 423 370 48 GLU HG2 H 2.3200 0.025 2 424 370 48 GLU HG3 H 2.6390 0.025 2 425 370 48 GLU CA C 54.6540 0.4 1 426 370 48 GLU CB C 31.6400 0.4 1 427 370 48 GLU CG C 37.4200 0.4 1 428 370 48 GLU N N 117.2140 0.4 1 429 371 49 PHE H H 8.6890 0.025 1 430 371 49 PHE HA H 5.5860 0.025 1 431 371 49 PHE HB2 H 2.8500 0.025 2 432 371 49 PHE HB3 H 2.8790 0.025 2 433 371 49 PHE HD2 H 6.9080 0.025 3 434 371 49 PHE HE2 H 7.1300 0.025 3 435 371 49 PHE HZ H 6.9500 0.025 1 436 371 49 PHE CA C 55.3730 0.4 1 437 371 49 PHE CB C 41.6790 0.4 1 438 371 49 PHE CD2 C 133.2500 0.4 3 439 371 49 PHE CE2 C 131.0500 0.4 3 440 371 49 PHE CZ C 128.7600 0.4 1 441 371 49 PHE N N 122.0600 0.4 1 442 372 50 CYS H H 8.6860 0.025 1 443 372 50 CYS HA H 5.2320 0.025 1 444 372 50 CYS HB2 H 3.3840 0.025 2 445 372 50 CYS HB3 H 2.0520 0.025 2 446 372 50 CYS CA C 56.7710 0.4 1 447 372 50 CYS CB C 33.6200 0.4 1 448 372 50 CYS N N 122.4200 0.4 1 449 373 51 TRP H H 9.8410 0.025 1 450 373 51 TRP HA H 4.2460 0.025 1 451 373 51 TRP HB2 H 3.6810 0.025 2 452 373 51 TRP HB3 H 3.1550 0.025 2 453 373 51 TRP HD1 H 7.0650 0.025 1 454 373 51 TRP HE1 H 10.2310 0.025 1 455 373 51 TRP HE3 H 7.4500 0.025 1 456 373 51 TRP HZ2 H 7.4980 0.025 1 457 373 51 TRP HZ3 H 6.9400 0.025 1 458 373 51 TRP HH2 H 7.2300 0.025 1 459 373 51 TRP CA C 60.4760 0.4 1 460 373 51 TRP CB C 31.9340 0.4 1 461 373 51 TRP CD1 C 126.8200 0.4 1 462 373 51 TRP CE3 C 120.7000 0.4 1 463 373 51 TRP CZ2 C 115.0200 0.4 1 464 373 51 TRP CZ3 C 121.6900 0.4 1 465 373 51 TRP CH2 C 125.6200 0.4 1 466 373 51 TRP N N 130.4880 0.4 1 467 373 51 TRP NE1 N 128.8970 0.4 1 468 374 52 VAL H H 8.9790 0.025 1 469 374 52 VAL HA H 3.4800 0.025 1 470 374 52 VAL HB H 2.1630 0.025 1 471 374 52 VAL HG1 H 0.9530 0.025 2 472 374 52 VAL HG2 H 1.2040 0.025 2 473 374 52 VAL CA C 66.3150 0.4 1 474 374 52 VAL CB C 32.8900 0.4 1 475 374 52 VAL CG1 C 21.5100 0.4 2 476 374 52 VAL CG2 C 22.6200 0.4 2 477 374 52 VAL N N 117.2530 0.4 1 478 375 53 CYS H H 8.1360 0.025 1 479 375 53 CYS HA H 4.8730 0.025 1 480 375 53 CYS HB2 H 3.3950 0.025 2 481 375 53 CYS HB3 H 3.1290 0.025 2 482 375 53 CYS CA C 58.4590 0.4 1 483 375 53 CYS CB C 32.0600 0.4 1 484 375 53 CYS N N 116.1390 0.4 1 485 376 54 LEU H H 8.4240 0.025 1 486 376 54 LEU HA H 4.4670 0.025 1 487 376 54 LEU HB2 H 2.1650 0.025 2 488 376 54 LEU HB3 H 1.5450 0.025 2 489 376 54 LEU HG H 1.4180 0.025 1 490 376 54 LEU HD1 H 0.7940 0.025 2 491 376 54 LEU HD2 H 0.8170 0.025 2 492 376 54 LEU CA C 57.1960 0.4 1 493 376 54 LEU CB C 39.0380 0.4 1 494 376 54 LEU CG C 27.1000 0.4 1 495 376 54 LEU CD1 C 23.1300 0.4 2 496 376 54 LEU CD2 C 25.7200 0.4 2 497 376 54 LEU N N 120.4320 0.4 1 498 377 55 GLY H H 9.3320 0.025 1 499 377 55 GLY HA2 H 4.5670 0.025 2 500 377 55 GLY HA3 H 4.0240 0.025 2 501 377 55 GLY CA C 43.5620 0.4 1 502 377 55 GLY N N 111.7810 0.4 1 503 378 56 PRO HA H 4.7200 0.025 1 504 378 56 PRO HB2 H 1.8680 0.025 2 505 378 56 PRO HB3 H 2.5230 0.025 2 506 378 56 PRO HG2 H 2.0100 0.025 2 507 378 56 PRO HG3 H 2.1150 0.025 2 508 378 56 PRO HD2 H 3.7080 0.025 2 509 378 56 PRO HD3 H 3.7710 0.025 2 510 378 56 PRO CA C 62.7270 0.4 1 511 378 56 PRO CB C 31.9200 0.4 1 512 378 56 PRO CG C 27.6800 0.4 1 513 378 56 PRO CD C 49.5800 0.4 1 514 379 57 TRP H H 8.1430 0.025 1 515 379 57 TRP HA H 4.1570 0.025 1 516 379 57 TRP HB2 H 2.7110 0.025 2 517 379 57 TRP HB3 H 3.0050 0.025 2 518 379 57 TRP HD1 H 6.7930 0.025 1 519 379 57 TRP HE1 H 9.6850 0.025 1 520 379 57 TRP HE3 H 7.1400 0.025 1 521 379 57 TRP HZ2 H 7.4700 0.025 1 522 379 57 TRP HZ3 H 7.1080 0.025 1 523 379 57 TRP CA C 59.7520 0.4 1 524 379 57 TRP CB C 30.0600 0.4 1 525 379 57 TRP CD1 C 126.1090 0.4 1 526 379 57 TRP CE3 C 120.9400 0.4 1 527 379 57 TRP CZ2 C 115.0200 0.4 1 528 379 57 TRP CZ3 C 122.1800 0.4 1 529 379 57 TRP N N 122.7080 0.4 1 530 379 57 TRP NE1 N 129.3010 0.4 1 531 380 58 GLU H H 9.0780 0.025 1 532 380 58 GLU HA H 3.8800 0.025 1 533 380 58 GLU HB2 H 2.0470 0.025 2 534 380 58 GLU HB3 H 2.1740 0.025 2 535 380 58 GLU HG2 H 2.2800 0.025 2 536 380 58 GLU CA C 62.3600 0.4 1 537 380 58 GLU CB C 27.6400 0.4 1 538 380 58 GLU CG C 36.3000 0.4 1 539 380 58 GLU N N 118.6430 0.4 1 540 381 59 PRO HA H 4.1810 0.025 1 541 381 59 PRO HB2 H 1.9640 0.025 2 542 381 59 PRO HB3 H 1.0000 0.025 2 543 381 59 PRO HG2 H 1.7800 0.025 2 544 381 59 PRO HG3 H 1.4180 0.025 2 545 381 59 PRO HD2 H 3.5130 0.025 2 546 381 59 PRO HD3 H 3.3000 0.025 2 547 381 59 PRO CA C 65.1260 0.4 1 548 381 59 PRO CB C 30.9980 0.4 1 549 381 59 PRO CG C 27.7100 0.4 1 550 381 59 PRO CD C 49.2700 0.4 1 551 382 60 HIS H H 7.9910 0.025 1 552 382 60 HIS HA H 3.6300 0.025 1 553 382 60 HIS HB2 H 2.2400 0.025 2 554 382 60 HIS HB3 H 1.4580 0.025 2 555 382 60 HIS HD1 H 10.5000 0.025 1 556 382 60 HIS HD2 H 6.9300 0.025 1 557 382 60 HIS HE1 H 7.2660 0.025 1 558 382 60 HIS CA C 58.8140 0.4 1 559 382 60 HIS CB C 26.0320 0.4 1 560 382 60 HIS CD2 C 127.4000 0.4 1 561 382 60 HIS CE1 C 139.0700 0.4 1 562 382 60 HIS N N 114.4420 0.4 1 563 382 60 HIS ND1 N 212.0060 0.4 1 564 382 60 HIS NE2 N 213.9090 0.4 1 565 383 61 GLY H H 7.8700 0.025 1 566 383 61 GLY HA2 H 3.7920 0.025 2 567 383 61 GLY HA3 H 3.8600 0.025 2 568 383 61 GLY CA C 45.6990 0.4 1 569 383 61 GLY N N 107.1580 0.4 1 570 384 62 SER H H 7.5940 0.025 1 571 384 62 SER HA H 4.2860 0.025 1 572 384 62 SER HB2 H 3.4680 0.025 2 573 384 62 SER HB3 H 3.5870 0.025 2 574 384 62 SER CA C 57.7590 0.4 1 575 384 62 SER CB C 63.7800 0.4 1 576 384 62 SER N N 116.6500 0.4 1 577 385 63 ALA H H 8.3660 0.025 1 578 385 63 ALA HA H 4.2340 0.025 1 579 385 63 ALA HB H 1.3180 0.025 1 580 385 63 ALA CA C 53.2820 0.4 1 581 385 63 ALA CB C 18.2980 0.4 1 582 385 63 ALA N N 125.6120 0.4 1 583 386 64 TRP H H 7.3650 0.025 1 584 386 64 TRP HA H 4.6040 0.025 1 585 386 64 TRP HB2 H 3.1720 0.025 2 586 386 64 TRP HD1 H 7.2500 0.025 1 587 386 64 TRP HE1 H 10.2760 0.025 1 588 386 64 TRP HE3 H 7.4900 0.025 1 589 386 64 TRP HZ2 H 7.2300 0.025 1 590 386 64 TRP HZ3 H 6.7100 0.025 1 591 386 64 TRP HH2 H 7.1630 0.025 1 592 386 64 TRP CA C 56.6540 0.4 1 593 386 64 TRP CB C 29.1160 0.4 1 594 386 64 TRP CD1 C 127.0300 0.4 1 595 386 64 TRP CE3 C 120.8050 0.4 1 596 386 64 TRP CZ2 C 114.6000 0.4 1 597 386 64 TRP CZ3 C 121.4400 0.4 1 598 386 64 TRP CH2 C 124.5120 0.4 1 599 386 64 TRP N N 114.7480 0.4 1 600 386 64 TRP NE1 N 130.3190 0.4 1 601 387 65 TYR H H 7.3200 0.025 1 602 387 65 TYR HA H 4.2550 0.025 1 603 387 65 TYR HB2 H 2.3050 0.025 2 604 387 65 TYR HB3 H 2.6390 0.025 2 605 387 65 TYR HD1 H 6.6900 0.025 3 606 387 65 TYR HE1 H 6.4320 0.025 3 607 387 65 TYR CA C 58.6000 0.4 1 608 387 65 TYR CB C 39.3400 0.4 1 609 387 65 TYR CD1 C 132.7800 0.4 3 610 387 65 TYR CE1 C 117.7200 0.4 3 611 387 65 TYR N N 120.5900 0.4 1 612 388 66 ASN H H 7.6250 0.025 1 613 388 66 ASN HA H 4.6940 0.025 1 614 388 66 ASN HB2 H 2.6450 0.025 2 615 388 66 ASN HB3 H 2.5370 0.025 2 616 388 66 ASN HD21 H 6.8730 0.025 2 617 388 66 ASN HD22 H 7.5120 0.025 2 618 388 66 ASN CA C 52.8000 0.4 1 619 388 66 ASN CB C 39.7000 0.4 1 620 388 66 ASN N N 123.0780 0.4 1 621 388 66 ASN ND2 N 112.4010 0.4 1 622 389 67 CYS H H 8.0540 0.025 1 623 389 67 CYS HA H 4.2930 0.025 1 624 389 67 CYS HB2 H 2.9430 0.025 2 625 389 67 CYS CA C 60.4000 0.4 1 626 389 67 CYS CB C 29.7000 0.4 1 627 389 67 CYS N N 124.8060 0.4 1 628 390 68 ASN H H 8.3520 0.025 1 629 390 68 ASN HA H 4.7930 0.025 1 630 390 68 ASN HB2 H 2.7930 0.025 2 631 390 68 ASN HD21 H 7.5110 0.025 2 632 390 68 ASN HD22 H 6.8390 0.025 2 633 390 68 ASN CA C 53.1000 0.4 1 634 390 68 ASN CB C 39.3000 0.4 1 635 390 68 ASN N N 123.8110 0.4 1 636 390 68 ASN ND2 N 111.6250 0.4 1 637 391 69 ARG H H 8.2710 0.025 1 638 391 69 ARG HA H 4.2480 0.025 1 639 391 69 ARG HB2 H 1.7960 0.025 2 640 391 69 ARG HB3 H 1.6660 0.025 2 641 391 69 ARG HG2 H 1.4810 0.025 2 642 391 69 ARG HD2 H 3.0700 0.025 2 643 391 69 ARG CA C 56.4400 0.4 1 644 391 69 ARG CB C 30.6500 0.4 1 645 391 69 ARG CG C 26.9100 0.4 1 646 391 69 ARG CD C 43.1900 0.4 1 647 391 69 ARG N N 121.0910 0.4 1 648 392 70 TYR H H 8.0440 0.025 1 649 392 70 TYR HA H 4.5520 0.025 1 650 392 70 TYR HB2 H 3.0890 0.025 2 651 392 70 TYR HB3 H 2.9960 0.025 2 652 392 70 TYR HD1 H 7.1210 0.025 3 653 392 70 TYR HE1 H 6.8290 0.025 3 654 392 70 TYR CA C 58.2000 0.4 1 655 392 70 TYR CB C 38.7000 0.4 1 656 392 70 TYR CD1 C 133.3000 0.4 3 657 392 70 TYR CE1 C 118.1800 0.4 3 658 392 70 TYR N N 120.9240 0.4 1 659 393 71 ASN H H 8.1930 0.025 1 660 393 71 ASN HA H 4.6870 0.025 1 661 393 71 ASN HB2 H 2.7820 0.025 2 662 393 71 ASN HB3 H 2.6660 0.025 2 663 393 71 ASN HD21 H 6.8620 0.025 2 664 393 71 ASN HD22 H 7.5890 0.025 2 665 393 71 ASN CA C 53.2000 0.4 1 666 393 71 ASN CB C 39.2000 0.4 1 667 393 71 ASN N N 120.9390 0.4 1 668 393 71 ASN ND2 N 112.7000 0.4 1 669 394 72 GLU H H 8.2500 0.025 1 670 394 72 GLU HB2 H 2.1090 0.025 2 671 394 72 GLU HB3 H 1.9280 0.025 2 672 394 72 GLU HG2 H 2.2700 0.025 2 673 394 72 GLU CA C 56.7000 0.4 1 674 394 72 GLU CB C 30.3000 0.4 1 675 394 72 GLU N N 121.2610 0.4 1 676 395 73 ASP H H 8.3160 0.025 1 677 395 73 ASP HA H 4.2620 0.025 1 678 395 73 ASP HB2 H 2.5820 0.025 2 679 395 73 ASP HB3 H 2.7600 0.025 2 680 395 73 ASP CA C 54.4000 0.4 1 681 395 73 ASP CB C 41.2000 0.4 1 682 395 73 ASP N N 121.0560 0.4 1 683 396 74 ASP H H 7.8660 0.025 1 684 396 74 ASP HA H 4.6740 0.025 1 685 396 74 ASP HB2 H 2.6660 0.025 2 686 396 74 ASP HB3 H 2.5950 0.025 2 687 396 74 ASP CA C 56.1000 0.4 1 688 396 74 ASP CB C 42.1000 0.4 1 689 396 74 ASP N N 126.0410 0.4 1 stop_ save_