data_18677 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N Assignments of the RING domain in ubiquitin ligase gp78 ; _BMRB_accession_number 18677 _BMRB_flat_file_name bmr18677.str _Entry_type original _Submission_date 2012-08-27 _Accession_date 2012-08-27 _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 Das Ranabir . . 2 Linag Yuhe . . 3 Mariano Jennifer . . 4 Li Jess . . 5 Huang Tao . . 6 King Aaren . . 7 Weissman Allan . . 8 Ji Xinhua . . 9 Byrd 'R. Andrew' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 298 "13C chemical shifts" 232 "15N chemical shifts" 70 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-19 update BMRB 'update entry citation' 2013-08-26 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Allosteric regulation of E2:E3 interactions promote a processive ubiquitination machine.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23942235 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Das Ranabir . . 2 Liang Yu-He . . 3 Mariano Jennifer . . 4 Li Jess . . 5 Huang Tao . . 6 King Aaren . . 7 Tarasov Sergey G. . 8 Weissman Allan M. . 9 Ji Xinhua . . 10 Byrd 'R. Andrew' . . stop_ _Journal_abbreviation 'EMBO J.' _Journal_name_full 'The EMBO journal' _Journal_volume 32 _Journal_issue 18 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2504 _Page_last 2516 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RING domain in ubiquitin ligase gp78' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'RING domain in ubiquitin ligase gp78' $gp78RING '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_gp78RING _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common gp78RING _Molecular_mass 6473.385 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 58 _Mol_residue_sequence ; AVATPEELAVNNDDCAICWD SMQAARKLPCGHLFHNSCLR SWLEQDTSCPTCRMSLNI ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 327 ALA 2 328 VAL 3 329 ALA 4 330 THR 5 331 PRO 6 332 GLU 7 333 GLU 8 334 LEU 9 335 ALA 10 336 VAL 11 337 ASN 12 338 ASN 13 339 ASP 14 340 ASP 15 341 CYS 16 342 ALA 17 343 ILE 18 344 CYS 19 345 TRP 20 346 ASP 21 347 SER 22 348 MET 23 349 GLN 24 350 ALA 25 351 ALA 26 352 ARG 27 353 LYS 28 354 LEU 29 355 PRO 30 356 CYS 31 357 GLY 32 358 HIS 33 359 LEU 34 360 PHE 35 361 HIS 36 362 ASN 37 363 SER 38 364 CYS 39 365 LEU 40 366 ARG 41 367 SER 42 368 TRP 43 369 LEU 44 370 GLU 45 371 GLN 46 372 ASP 47 373 THR 48 374 SER 49 375 CYS 50 376 PRO 51 377 THR 52 378 CYS 53 379 ARG 54 380 MET 55 381 SER 56 382 LEU 57 383 ASN 58 384 ILE 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 2LXH "Nmr Structure Of The Ring Domain In Ubiquitin Ligase Gp78" 100.00 81 100.00 100.00 1.58e-34 PDB 2LXP "Nmr Structure Of Two Domains In Ubiquitin Ligase Gp78, Ring And G2br, Bound To Its Conjugating Enzyme Ube2g" 100.00 58 100.00 100.00 4.77e-34 PDB 4LAD "Crystal Structure Of The Ube2g2:ring-g2br Complex" 100.00 150 100.00 100.00 1.56e-36 DBJ BAE01277 "unnamed protein product [Macaca fascicularis]" 100.00 552 100.00 100.00 7.11e-33 DBJ BAE34049 "unnamed protein product [Mus musculus]" 100.00 643 100.00 100.00 2.04e-32 DBJ BAE41974 "unnamed protein product [Mus musculus]" 100.00 639 100.00 100.00 2.08e-32 DBJ BAE87377 "unnamed protein product [Macaca fascicularis]" 100.00 291 100.00 100.00 3.22e-33 DBJ BAK63135 "autocrine motility factor receptor, isoform 2 [Pan troglodytes]" 100.00 548 100.00 100.00 5.21e-33 GB AAD56721 "autocrine motility factor receptor [Mus musculus]" 100.00 643 100.00 100.00 1.96e-32 GB AAD56722 "autocrine motility factor receptor [Homo sapiens]" 100.00 643 100.00 100.00 1.94e-32 GB AAH17043 "AMFR protein, partial [Homo sapiens]" 56.90 292 100.00 100.00 2.10e-15 GB AAH34538 "Autocrine motility factor receptor [Mus musculus]" 100.00 639 100.00 100.00 2.08e-32 GB AAH40338 "Autocrine motility factor receptor [Mus musculus]" 100.00 639 100.00 100.00 2.08e-32 REF NP_001039439 "E3 ubiquitin-protein ligase AMFR [Bos taurus]" 100.00 645 100.00 100.00 2.67e-32 REF NP_001135 "E3 ubiquitin-protein ligase AMFR [Homo sapiens]" 100.00 643 100.00 100.00 1.83e-32 REF NP_001267243 "E3 ubiquitin-protein ligase AMFR [Pan troglodytes]" 100.00 548 100.00 100.00 5.21e-33 REF NP_035917 "E3 ubiquitin-protein ligase AMFR [Mus musculus]" 100.00 639 100.00 100.00 2.08e-32 REF XP_001091030 "PREDICTED: autocrine motility factor receptor, isoform 2 [Macaca mulatta]" 100.00 552 100.00 100.00 7.79e-33 SP Q9R049 "RecName: Full=E3 ubiquitin-protein ligase AMFR; AltName: Full=Autocrine motility factor receptor; Short=AMF receptor" 100.00 643 100.00 100.00 2.04e-32 SP Q9UKV5 "RecName: Full=E3 ubiquitin-protein ligase AMFR; AltName: Full=Autocrine motility factor receptor; Short=AMF receptor; AltName: " 100.00 643 100.00 100.00 1.83e-32 TPG DAA20037 "TPA: autocrine motility factor receptor [Bos taurus]" 100.00 590 100.00 100.00 1.81e-32 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 $gp78RING 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 $gp78RING 'recombinant technology' . Escherichia coli . pET3a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $gp78RING . mM 0.7 1 '[U-100% 13C; U-100% 15N]' TRIS 50 mM . . 'natural abundance' TCEP 2 mM . . 'natural abundance' 'sodium azide' 0,2 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _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_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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 'ionic strength' 0 . M pH 7.2 . 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' '3D CBCA(CO)NH' '3D HNCACB' '3D C(CO)NH' '3D H(CCO)NH' '3D 1H-15N TOCSY' '3D HNCO' 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 'RING domain in ubiquitin ligase gp78' _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 1 327 1 ALA HA H 4.256 0.05 1 2 327 1 ALA HB H 1.430 0.05 1 3 327 1 ALA H H 8.373 0.05 1 4 327 1 ALA C C 176.908 0.4 1 5 327 1 ALA CA C 51.862 0.4 1 6 327 1 ALA CB C 19.263 0.4 1 7 327 1 ALA N N 125.541 0.2 1 8 328 2 VAL H H 8.351 0.05 1 9 328 2 VAL HA H 4.193 0.05 1 10 328 2 VAL HB H 2.008 0.05 1 11 328 2 VAL HG1 H 1.017 0.05 . 12 328 2 VAL HG2 H 1.002 0.05 . 13 328 2 VAL C C 177.357 0.4 1 14 328 2 VAL CA C 62.306 0.4 1 15 328 2 VAL CB C 31.970 0.4 1 16 328 2 VAL CG1 C 20.760 0.4 . 17 328 2 VAL CG2 C 20.760 0.4 . 18 328 2 VAL N N 119.732 0.2 1 19 329 3 ALA H H 8.488 0.05 1 20 329 3 ALA HA H 4.518 0.05 1 21 329 3 ALA HB H 1.097 0.05 1 22 329 3 ALA C C 177.764 0.4 1 23 329 3 ALA CA C 51.050 0.4 1 24 329 3 ALA CB C 19.519 0.4 1 25 329 3 ALA N N 130.173 0.2 1 26 330 4 THR H H 9.276 0.05 1 27 330 4 THR HA H 4.587 0.05 1 28 330 4 THR HB H 4.770 0.05 1 29 330 4 THR HG2 H 1.328 0.05 1 30 330 4 THR CA C 59.610 0.4 1 31 330 4 THR CB C 67.873 0.4 1 32 330 4 THR CG2 C 21.58 0.4 1 33 330 4 THR N N 116.112 0.2 1 34 331 5 PRO HA H 4.176 0.05 1 35 331 5 PRO HB2 H 1.835 0.05 . 36 331 5 PRO HB3 H 2.343 0.05 . 37 331 5 PRO HG2 H 2.026 0.05 . 38 331 5 PRO HG3 H 2.223 0.05 . 39 331 5 PRO HD2 H 3.940 0.05 . 40 331 5 PRO HD3 H 3.873 0.05 . 41 331 5 PRO C C 179.911 0.4 1 42 331 5 PRO CA C 65.458 0.4 1 43 331 5 PRO CB C 31.360 0.4 1 44 331 5 PRO CG C 28.03 0.4 1 45 331 5 PRO CD C 49.60 0.4 1 46 332 6 GLU H H 8.561 0.05 1 47 332 6 GLU HA H 3.989 0.05 1 48 332 6 GLU HB2 H 2.010 0.05 . 49 332 6 GLU HB3 H 1.859 0.05 . 50 332 6 GLU HG2 H 2.348 0.05 . 51 332 6 GLU HG3 H 2.161 0.05 . 52 332 6 GLU C C 178.892 0.4 1 53 332 6 GLU CA C 59.845 0.4 1 54 332 6 GLU CB C 28.425 0.4 1 55 332 6 GLU CG C 36.402 0.4 1 56 332 6 GLU N N 117.710 0.2 1 57 333 7 GLU H H 7.785 0.05 1 58 333 7 GLU HA H 3.825 0.05 1 59 333 7 GLU HB2 H 2.380 0.05 . 60 333 7 GLU HB3 H 1.663 0.05 . 61 333 7 GLU HG2 H 2.235 0.05 . 62 333 7 GLU HG3 H 2.190 0.05 . 63 333 7 GLU C C 180.410 0.4 1 64 333 7 GLU CA C 58.441 0.4 1 65 333 7 GLU CB C 28.622 0.4 1 66 333 7 GLU CG C 36.934 0.4 1 67 333 7 GLU N N 120.30 0.2 1 68 334 8 LEU H H 8.044 0.05 1 69 334 8 LEU HA H 3.792 0.05 1 70 334 8 LEU HB2 H 1.731 0.05 . 71 334 8 LEU HG H 1.395 0.05 1 72 334 8 LEU HD1 H 0.522 0.05 . 73 334 8 LEU HD2 H 0.550 0.05 . 74 334 8 LEU C C 179.064 0.4 1 75 334 8 LEU CA C 57.092 0.4 1 76 334 8 LEU CB C 41.261 0.4 1 77 334 8 LEU CG C 26.730 0.4 1 78 334 8 LEU CD1 C 22.920 0.4 . 79 334 8 LEU CD2 C 25.720 0.4 . 80 334 8 LEU N N 119.888 0.2 1 81 335 9 ALA H H 7.931 0.05 1 82 335 9 ALA HA H 4.095 0.05 1 83 335 9 ALA HB H 1.435 0.05 1 84 335 9 ALA C C 179.696 0.4 1 85 335 9 ALA CA C 54.096 0.4 1 86 335 9 ALA CB C 17.762 0.4 1 87 335 9 ALA N N 121.832 0.2 1 88 336 10 VAL H H 7.504 0.05 1 89 336 10 VAL HA H 3.925 0.05 1 90 336 10 VAL HB H 2.023 0.05 1 91 336 10 VAL HG1 H 0.923 0.05 . 92 336 10 VAL HG2 H 0.923 0.05 . 93 336 10 VAL C C 176.816 0.4 1 94 336 10 VAL CA C 63.026 0.4 1 95 336 10 VAL CB C 31.555 0.4 1 96 336 10 VAL CG1 C 20.231 0.4 . 97 336 10 VAL CG2 C 20.231 0.4 . 98 336 10 VAL N N 114.076 0.2 1 99 337 11 ASN H H 7.395 0.05 1 100 337 11 ASN HA H 4.343 0.05 1 101 337 11 ASN HB2 H 2.678 0.05 . 102 337 11 ASN HB3 H 2.508 0.05 . 103 337 11 ASN HD21 H 8.035 0.05 . 104 337 11 ASN HD22 H 7.493 0.05 . 105 337 11 ASN C C 174.524 0.4 1 106 337 11 ASN CA C 54.744 0.4 1 107 337 11 ASN CB C 39.929 0.4 1 108 337 11 ASN N N 118.954 0.2 1 109 337 11 ASN ND2 N 118.90 0.2 1 110 338 12 ASN H H 8.108 0.05 1 111 338 12 ASN HA H 4.555 0.05 1 112 338 12 ASN HB2 H 2.841 0.05 . 113 338 12 ASN HB3 H 2.542 0.05 . 114 338 12 ASN HD21 H 7.515 0.05 . 115 338 12 ASN HD22 H 6.732 0.05 . 116 338 12 ASN C C 174.051 0.4 1 117 338 12 ASN CA C 52.870 0.4 1 118 338 12 ASN CB C 38.404 0.4 1 119 338 12 ASN N N 116.973 0.2 1 120 338 12 ASN ND2 N 111.95 0.2 1 121 339 13 ASP H H 7.764 0.05 1 122 339 13 ASP HA H 4.664 0.05 1 123 339 13 ASP HB2 H 2.555 0.05 . 124 339 13 ASP C C 176.001 0.4 1 125 339 13 ASP CA C 53.287 0.4 1 126 339 13 ASP CB C 41.814 0.4 1 127 339 13 ASP N N 117.408 0.2 1 128 340 14 ASP H H 8.377 0.05 1 129 340 14 ASP HA H 4.367 0.05 1 130 340 14 ASP HB2 H 2.299 0.05 . 131 340 14 ASP HB3 H 2.154 0.05 . 132 340 14 ASP C C 176.153 0.4 1 133 340 14 ASP CA C 53.823 0.4 1 134 340 14 ASP CB C 41.349 0.4 1 135 340 14 ASP N N 119.861 0.2 1 136 341 15 CYS H H 8.148 0.05 1 137 341 15 CYS HA H 3.953 0.05 1 138 341 15 CYS HB2 H 3.422 0.05 . 139 341 15 CYS HB3 H 2.508 0.05 . 140 341 15 CYS C C 177.113 0.4 1 141 341 15 CYS CA C 59.495 0.4 1 142 341 15 CYS CB C 30.993 0.4 1 143 341 15 CYS N N 123.739 0.2 1 144 342 16 ALA H H 8.598 0.05 1 145 342 16 ALA HA H 2.975 0.05 1 146 342 16 ALA HB H 1.099 0.05 1 147 342 16 ALA C C 176.069 0.4 1 148 342 16 ALA CA C 52.034 0.4 1 149 342 16 ALA CB C 18.092 0.4 1 150 342 16 ALA N N 130.969 0.2 1 151 343 17 ILE H H 8.252 0.05 1 152 343 17 ILE HA H 3.753 0.05 1 153 343 17 ILE HB H 1.710 0.05 1 154 343 17 ILE HG12 H 1.100 0.05 . 155 343 17 ILE HG13 H 0.278 0.05 . 156 343 17 ILE HG2 H 0.964 0.05 1 157 343 17 ILE HD1 H 0.298 0.05 1 158 343 17 ILE C C 175.902 0.4 1 159 343 17 ILE CA C 63.538 0.4 1 160 343 17 ILE CB C 38.361 0.4 1 161 343 17 ILE CG1 C 27.480 0.4 1 162 343 17 ILE CG2 C 16.665 0.4 1 163 343 17 ILE CD1 C 12.900 0.4 1 164 343 17 ILE N N 117.963 0.2 1 165 344 18 CYS H H 7.359 0.05 1 166 344 18 CYS HA H 4.720 0.05 1 167 344 18 CYS HB2 H 3.194 0.05 . 168 344 18 CYS HB3 H 2.991 0.05 . 169 344 18 CYS C C 175.507 0.4 1 170 344 18 CYS CA C 57.709 0.4 1 171 344 18 CYS CB C 31.889 0.4 1 172 344 18 CYS N N 115.918 0.2 1 173 345 19 TRP H H 8.325 0.05 1 174 345 19 TRP HA H 4.416 0.05 1 175 345 19 TRP HB2 H 3.463 0.05 . 176 345 19 TRP HD1 H 6.975 0.05 1 177 345 19 TRP HE1 H 9.613 0.05 1 178 345 19 TRP HE3 H 7.663 0.05 1 179 345 19 TRP HZ2 H 7.476 0.05 1 180 345 19 TRP HZ3 H 6.833 0.05 1 181 345 19 TRP HH2 H 7.358 0.05 1 182 345 19 TRP C C 173.833 0.4 1 183 345 19 TRP CA C 57.809 0.4 1 184 345 19 TRP CB C 25.109 0.4 1 185 345 19 TRP CD1 C 125.812 0.4 1 186 345 19 TRP CE3 C 118.064 0.4 1 187 345 19 TRP CZ2 C 114.351 0.4 1 188 345 19 TRP CZ3 C 117.967 0.4 1 189 345 19 TRP N N 120.670 0.2 1 190 345 19 TRP NE1 N 127.378 0.2 1 191 346 20 ASP H H 8.623 0.05 1 192 346 20 ASP HA H 5.281 0.05 1 193 346 20 ASP HB2 H 2.937 0.05 . 194 346 20 ASP HB3 H 2.893 0.05 . 195 346 20 ASP C C 176.422 0.4 1 196 346 20 ASP CA C 51.934 0.4 1 197 346 20 ASP CB C 43.811 0.4 1 198 346 20 ASP N N 120.742 0.2 1 199 347 21 SER H H 8.589 0.05 1 200 347 21 SER HA H 4.376 0.05 1 201 347 21 SER HB2 H 3.925 0.05 . 202 347 21 SER HB3 H 3.840 0.05 . 203 347 21 SER C C 174.621 0.4 1 204 347 21 SER CA C 58.267 0.4 1 205 347 21 SER CB C 63.339 0.4 1 206 347 21 SER N N 116.315 0.2 1 207 348 22 MET H H 9.040 0.05 1 208 348 22 MET HA H 4.587 0.05 1 209 348 22 MET HB2 H 1.704 0.05 . 210 348 22 MET HB3 H 1.445 0.05 . 211 348 22 MET HG2 H 0.826 0.05 . 212 348 22 MET HE H 2.052 0.05 1 213 348 22 MET C C 174.817 0.4 1 214 348 22 MET CA C 54.755 0.4 1 215 348 22 MET CB C 34.15 0.4 1 216 348 22 MET CG C 30.31 0.4 1 217 348 22 MET CE C 17.002 0.4 1 218 348 22 MET N N 120.5 0.2 1 219 349 23 GLN H H 9.442 0.05 1 220 349 23 GLN HA H 4.316 0.05 1 221 349 23 GLN HB2 H 2.313 0.05 . 222 349 23 GLN HB3 H 2.377 0.05 . 223 349 23 GLN HG2 H 2.185 0.05 . 224 349 23 GLN HG3 H 1.981 0.05 . 225 349 23 GLN C C 174.715 0.4 1 226 349 23 GLN CA C 55.716 0.4 1 227 349 23 GLN CB C 34.238 0.4 1 228 349 23 GLN CG C 28.845 0.4 1 229 349 23 GLN N N 123.32 0.2 1 230 350 24 ALA H H 7.727 0.05 1 231 350 24 ALA HA H 4.440 0.05 1 232 350 24 ALA HB H 1.371 0.05 1 233 350 24 ALA C C 175.941 0.4 1 234 350 24 ALA CA C 51.107 0.4 1 235 350 24 ALA CB C 21.073 0.4 1 236 350 24 ALA N N 121.381 0.2 1 237 351 25 ALA H H 9.036 0.05 1 238 351 25 ALA HA H 4.767 0.05 1 239 351 25 ALA HB H 1.143 0.05 1 240 351 25 ALA C C 176.921 0.4 1 241 351 25 ALA CA C 51.450 0.4 1 242 351 25 ALA CB C 24.919 0.4 1 243 351 25 ALA N N 121.845 0.2 1 244 352 26 ARG H H 8.956 0.05 1 245 352 26 ARG HA H 5.019 0.05 1 246 352 26 ARG HB2 H 1.657 0.05 . 247 352 26 ARG HB3 H 1.506 0.05 . 248 352 26 ARG HG2 H 1.750 0.05 . 249 352 26 ARG HD2 H 3.140 0.05 . 250 352 26 ARG C C 173.757 0.4 1 251 352 26 ARG CA C 52.842 0.4 1 252 352 26 ARG CB C 32.294 0.4 1 253 352 26 ARG CG C 26.116 0.4 1 254 352 26 ARG CD C 42.268 0.4 1 255 352 26 ARG N N 118.863 0.2 1 256 353 27 LYS H H 8.811 0.05 1 257 353 27 LYS HA H 4.739 0.05 1 258 353 27 LYS HB2 H 1.608 0.05 . 259 353 27 LYS HB3 H 1.031 0.05 . 260 353 27 LYS HG2 H 1.330 0.05 . 261 353 27 LYS HG3 H 1.068 0.05 . 262 353 27 LYS HD2 H 1.555 0.05 . 263 353 27 LYS HD3 H 1.444 0.05 . 264 353 27 LYS C C 175.871 0.4 1 265 353 27 LYS CA C 54.051 0.4 1 266 353 27 LYS CB C 35.190 0.4 1 267 353 27 LYS CG C 23.782 0.4 1 268 353 27 LYS CD C 28.847 0.4 1 269 353 27 LYS CE C 41.190 0.4 1 270 353 27 LYS N N 122.217 0.2 1 271 354 28 LEU H H 8.601 0.05 1 272 354 28 LEU HA H 4.440 0.05 1 273 354 28 LEU HB2 H 2.377 0.05 . 274 354 28 LEU HB3 H 1.557 0.05 . 275 354 28 LEU HG H 1.700 0.05 1 276 354 28 LEU HD1 H 0.156 0.05 . 277 354 28 LEU CA C 53.405 0.4 1 278 354 28 LEU CB C 41.461 0.4 1 279 354 28 LEU CG C 27.000 0.4 1 280 354 28 LEU CD1 C 22.050 0.4 . 281 354 28 LEU N N 125.979 0.2 1 282 355 29 PRO HA H 4.331 0.05 1 283 355 29 PRO HB2 H 2.507 0.05 . 284 355 29 PRO HB3 H 1.893 0.05 . 285 355 29 PRO HG2 H 2.250 0.05 . 286 355 29 PRO HD2 H 3.852 0.05 . 287 355 29 PRO HD3 H 3.578 0.05 . 288 355 29 PRO C C 177.342 0.4 1 289 355 29 PRO CA C 65.233 0.4 1 290 355 29 PRO CB C 30.985 0.4 1 291 355 29 PRO CG C 27.800 0.4 1 292 355 29 PRO CD C 49.600 0.4 1 293 356 30 CYS H H 7.551 0.05 1 294 356 30 CYS HA H 4.300 0.05 1 295 356 30 CYS HB2 H 3.007 0.05 . 296 356 30 CYS HB3 H 2.883 0.05 . 297 356 30 CYS C C 176.147 0.4 1 298 356 30 CYS CA C 56.608 0.4 1 299 356 30 CYS CB C 31.316 0.4 1 300 356 30 CYS N N 113.186 0.2 1 301 357 31 GLY H H 8.292 0.05 1 302 357 31 GLY HA2 H 4.088 0.05 . 303 357 31 GLY HA3 H 3.210 0.05 . 304 357 31 GLY C C 173.545 0.4 1 305 357 31 GLY CA C 44.284 0.4 1 306 357 31 GLY N N 111.358 0.2 1 307 358 32 HIS H H 7.824 0.05 1 308 358 32 HIS HA H 4.500 0.05 1 309 358 32 HIS HB2 H 3.247 0.05 . 310 358 32 HIS HB3 H 2.942 0.05 . 311 358 32 HIS HD2 H 6.990 0.05 1 312 358 32 HIS HE1 H 7.249 0.05 1 313 358 32 HIS C C 172.823 0.4 1 314 358 32 HIS CA C 59.904 0.4 1 315 358 32 HIS CB C 30.690 0.4 1 316 358 32 HIS CD2 C 118.00 0.4 1 317 358 32 HIS CE1 C 134.05 0.4 1 318 358 32 HIS N N 122.287 0.2 1 319 358 32 HIS ND1 N 192.34 0.2 1 320 358 32 HIS NE2 N 181.78 0.2 1 321 359 33 LEU H H 8.060 0.05 1 322 359 33 LEU HA H 5.053 0.05 1 323 359 33 LEU HB2 H 1.200 0.05 . 324 359 33 LEU HB3 H 0.774 0.05 . 325 359 33 LEU HG H 1.478 0.05 1 326 359 33 LEU HD1 H 0.826 0.05 . 327 359 33 LEU HD2 H 0.493 0.05 . 328 359 33 LEU C C 174.149 0.4 1 329 359 33 LEU CA C 52.859 0.4 1 330 359 33 LEU CB C 44.539 0.4 1 331 359 33 LEU CG C 26.600 0.4 1 332 359 33 LEU CD1 C 24.714 0.4 . 333 359 33 LEU N N 121.280 0.2 1 334 360 34 PHE H H 8.038 0.05 1 335 360 34 PHE HA H 5.082 0.05 1 336 360 34 PHE HB2 H 3.171 0.05 . 337 360 34 PHE HB3 H 2.139 0.05 . 338 360 34 PHE HD2 H 7.045 0.05 . 339 360 34 PHE HE2 H 7.045 0.05 . 340 360 34 PHE C C 175.995 0.4 1 341 360 34 PHE CA C 56.591 0.4 1 342 360 34 PHE CB C 45.337 0.4 1 343 360 34 PHE CD2 C 130.934 0.4 . 344 360 34 PHE CE2 C 132.70 0.4 . 345 360 34 PHE N N 113.606 0.2 1 346 361 35 HIS H H 7.950 0.05 1 347 361 35 HIS HA H 4.599 0.05 1 348 361 35 HIS HB2 H 3.688 0.05 . 349 361 35 HIS HB3 H 3.801 0.05 . 350 361 35 HIS HD2 H 7.642 0.05 1 351 361 35 HIS HE1 H 7.041 0.05 1 352 361 35 HIS C C 176.424 0.4 1 353 361 35 HIS CA C 59.463 0.4 1 354 361 35 HIS CB C 31.693 0.4 1 355 361 35 HIS CD2 C 117.655 0.4 1 356 361 35 HIS CE1 C 132.678 0.4 1 357 361 35 HIS N N 117.644 0.2 1 358 361 35 HIS ND1 N 190.265 0.2 1 359 361 35 HIS NE2 N 184.320 0.2 1 360 362 36 ASN H H 9.457 0.05 1 361 362 36 ASN HA H 4.137 0.05 1 362 362 36 ASN HB2 H 2.839 0.05 . 363 362 36 ASN HD21 H 7.650 0.05 . 364 362 36 ASN HD22 H 7.206 0.05 . 365 362 36 ASN C C 177.025 0.4 1 366 362 36 ASN CA C 58.193 0.4 1 367 362 36 ASN CB C 39.535 0.4 1 368 362 36 ASN N N 120.823 0.2 1 369 362 36 ASN ND2 N 113.950 0.2 1 370 363 37 SER H H 9.004 0.05 1 371 363 37 SER HA H 4.743 0.05 1 372 363 37 SER HB2 H 4.040 0.05 . 373 363 37 SER C C 177.742 0.4 1 374 363 37 SER CA C 60.941 0.4 1 375 363 37 SER CB C 61.063 0.4 1 376 363 37 SER N N 113.173 0.2 1 377 364 38 CYS H H 6.758 0.05 1 378 364 38 CYS HA H 3.978 0.05 1 379 364 38 CYS HB2 H 2.965 0.05 . 380 364 38 CYS HB3 H 2.885 0.05 . 381 364 38 CYS C C 177.167 0.4 1 382 364 38 CYS CA C 62.567 0.4 1 383 364 38 CYS CB C 28.422 0.4 1 384 364 38 CYS N N 122.233 0.2 1 385 365 39 LEU H H 8.456 0.05 1 386 365 39 LEU HA H 3.838 0.05 1 387 365 39 LEU HB2 H 1.850 0.05 . 388 365 39 LEU HB3 H 1.387 0.05 . 389 365 39 LEU HG H 0.719 0.05 1 390 365 39 LEU HD1 H 0.536 0.05 . 391 365 39 LEU C C 177.580 0.4 1 392 365 39 LEU CA C 56.862 0.4 1 393 365 39 LEU CB C 41.553 0.4 1 394 365 39 LEU CG C 25.779 0.4 1 395 365 39 LEU CD1 C 22.622 0.4 . 396 365 39 LEU N N 120.172 0.2 1 397 366 40 ARG H H 8.245 0.05 1 398 366 40 ARG HA H 3.852 0.05 1 399 366 40 ARG HB2 H 1.907 0.05 . 400 366 40 ARG HG2 H 1.757 0.05 . 401 366 40 ARG HG3 H 1.592 0.05 . 402 366 40 ARG HD2 H 3.181 0.05 . 403 366 40 ARG HH11 H 6.910 0.05 . 404 366 40 ARG HH21 H 6.990 0.05 . 405 366 40 ARG C C 177.539 0.4 1 406 366 40 ARG CA C 59.987 0.4 1 407 366 40 ARG CB C 29.540 0.4 1 408 366 40 ARG CG C 26.533 0.4 1 409 366 40 ARG CD C 43.425 0.4 1 410 366 40 ARG N N 118.554 0.2 1 411 366 40 ARG NH1 N 72.304 0.2 . 412 366 40 ARG NH2 N 72.304 0.2 . 413 367 41 SER H H 7.585 0.05 1 414 367 41 SER HA H 4.202 0.05 1 415 367 41 SER HB2 H 3.974 0.05 . 416 367 41 SER C C 177.226 0.4 1 417 367 41 SER CA C 60.926 0.4 1 418 367 41 SER CB C 62.189 0.4 1 419 367 41 SER N N 111.737 0.2 1 420 368 42 TRP H H 8.496 0.05 1 421 368 42 TRP HA H 4.122 0.05 1 422 368 42 TRP HB2 H 3.267 0.05 . 423 368 42 TRP HD1 H 6.706 0.05 1 424 368 42 TRP HE1 H 10.087 0.05 1 425 368 42 TRP HE3 H 7.890 0.05 1 426 368 42 TRP HZ2 H 7.173 0.05 1 427 368 42 TRP C C 178.470 0.4 1 428 368 42 TRP CA C 60.187 0.4 1 429 368 42 TRP CB C 29.320 0.4 1 430 368 42 TRP CD1 C 125.352 0.4 1 431 368 42 TRP CZ2 C 113.701 0.4 1 432 368 42 TRP N N 124.863 0.2 1 433 368 42 TRP NE1 N 131.459 0.2 1 434 369 43 LEU H H 8.429 0.05 1 435 369 43 LEU HA H 4.716 0.05 1 436 369 43 LEU HB2 H 1.900 0.05 . 437 369 43 LEU HB3 H 1.536 0.05 . 438 369 43 LEU HG H 2.024 0.05 1 439 369 43 LEU HD1 H 0.996 0.05 . 440 369 43 LEU C C 177.625 0.4 1 441 369 43 LEU CA C 55.528 0.4 1 442 369 43 LEU CB C 41.349 0.4 1 443 369 43 LEU CG C 26.524 0.4 1 444 369 43 LEU CD1 C 22.110 0.4 . 445 369 43 LEU N N 116.399 0.2 1 446 370 44 GLU H H 7.210 0.05 1 447 370 44 GLU HA H 4.000 0.05 1 448 370 44 GLU HB2 H 2.045 0.05 . 449 370 44 GLU HG2 H 2.460 0.05 . 450 370 44 GLU HG3 H 2.240 0.05 . 451 370 44 GLU C C 176.246 0.4 1 452 370 44 GLU CA C 57.885 0.4 1 453 370 44 GLU CB C 29.538 0.4 1 454 370 44 GLU CG C 36.064 0.4 1 455 370 44 GLU N N 115.885 0.2 1 456 371 45 GLN H H 7.561 0.05 1 457 371 45 GLN HA H 4.419 0.05 1 458 371 45 GLN HB2 H 1.815 0.05 . 459 371 45 GLN HB3 H 1.741 0.05 . 460 371 45 GLN HG2 H 2.059 0.05 . 461 371 45 GLN HE21 H 7.196 0.05 . 462 371 45 GLN HE22 H 6.256 0.05 . 463 371 45 GLN C C 174.459 0.4 1 464 371 45 GLN CA C 54.79 0.4 1 465 371 45 GLN CB C 30.45 0.4 1 466 371 45 GLN CG C 32.657 0.4 1 467 371 45 GLN N N 113.259 0.2 1 468 371 45 GLN NE2 N 112.246 0.2 1 469 372 46 ASP H H 7.890 0.05 1 470 372 46 ASP HA H 4.548 0.05 1 471 372 46 ASP HB2 H 1.750 0.05 . 472 372 46 ASP HB3 H 1.581 0.05 . 473 372 46 ASP C C 174.003 0.4 1 474 372 46 ASP CA C 53.607 0.4 1 475 372 46 ASP CB C 43.669 0.4 1 476 372 46 ASP N N 122.118 0.2 1 477 373 47 THR H H 7.841 0.05 1 478 373 47 THR HA H 4.505 0.05 1 479 373 47 THR HB H 4.528 0.05 1 480 373 47 THR HG2 H 1.116 0.05 1 481 373 47 THR C C 173.484 0.4 1 482 373 47 THR CA C 59.327 0.4 1 483 373 47 THR CB C 67.599 0.4 1 484 373 47 THR CG2 C 21.226 0.4 1 485 373 47 THR N N 110.708 0.2 1 486 374 48 SER H H 8.261 0.05 1 487 374 48 SER HA H 5.248 0.05 1 488 374 48 SER HB2 H 3.441 0.05 . 489 374 48 SER HB3 H 3.408 0.05 . 490 374 48 SER C C 172.018 0.4 1 491 374 48 SER CA C 56.145 0.4 1 492 374 48 SER CB C 65.617 0.4 1 493 374 48 SER N N 117.048 0.2 1 494 375 49 CYS H H 8.419 0.05 1 495 375 49 CYS HA H 4.008 0.05 1 496 375 49 CYS HB2 H 3.008 0.05 . 497 375 49 CYS HB3 H 2.881 0.05 . 498 375 49 CYS CA C 56.679 0.4 1 499 375 49 CYS CB C 31.228 0.4 1 500 375 49 CYS N N 122.523 0.2 1 501 376 50 PRO HA H 3.638 0.05 1 502 376 50 PRO HB2 H 0.978 0.05 . 503 376 50 PRO HB3 H 0.569 0.05 . 504 376 50 PRO HG3 H 0.922 0.05 . 505 376 50 PRO HD2 H 3.027 0.05 . 506 376 50 PRO HD3 H 2.870 0.05 . 507 376 50 PRO C C 176.495 0.4 1 508 376 50 PRO CA C 64.442 0.4 1 509 376 50 PRO CB C 31.370 0.4 1 510 376 50 PRO CG C 24.300 0.4 1 511 376 50 PRO CD C 50.205 0.4 1 512 377 51 THR H H 9.047 0.05 1 513 377 51 THR HA H 4.053 0.05 1 514 377 51 THR HB H 3.163 0.05 1 515 377 51 THR HG2 H 0.550 0.05 1 516 377 51 THR C C 174.857 0.4 1 517 377 51 THR CA C 64.148 0.4 1 518 377 51 THR CB C 69.237 0.4 1 519 377 51 THR CG2 C 20.650 0.4 1 520 377 51 THR N N 115.817 0.2 1 521 378 52 CYS H H 8.564 0.05 1 522 378 52 CYS HA H 4.913 0.05 1 523 378 52 CYS HB2 H 3.335 0.05 . 524 378 52 CYS HB3 H 2.718 0.05 . 525 378 52 CYS C C 176.189 0.4 1 526 378 52 CYS CA C 57.980 0.4 1 527 378 52 CYS CB C 31.411 0.4 1 528 378 52 CYS N N 120.781 0.2 1 529 379 53 ARG H H 7.817 0.05 1 530 379 53 ARG HA H 4.079 0.05 1 531 379 53 ARG HB2 H 2.108 0.05 . 532 379 53 ARG HG2 H 1.615 0.05 . 533 379 53 ARG HG3 H 1.325 0.05 . 534 379 53 ARG HD2 H 3.146 0.05 . 535 379 53 ARG HH11 H 7.110 0.05 . 536 379 53 ARG HH21 H 7.105 0.05 . 537 379 53 ARG C C 175.097 0.4 1 538 379 53 ARG CA C 55.911 0.4 1 539 379 53 ARG CB C 30.358 0.4 1 540 379 53 ARG CG C 25.738 0.4 1 541 379 53 ARG CD C 40.556 0.4 1 542 379 53 ARG N N 115.315 0.2 1 543 379 53 ARG NH1 N 75.035 0.2 . 544 379 53 ARG NH2 N 75.035 0.2 . 545 380 54 MET H H 8.040 0.05 1 546 380 54 MET HA H 4.259 0.05 1 547 380 54 MET HB2 H 2.274 0.05 . 548 380 54 MET HB3 H 1.847 0.05 . 549 380 54 MET HG2 H 2.578 0.05 . 550 380 54 MET HE H 2.059 0.05 1 551 380 54 MET C C 176.606 0.4 1 552 380 54 MET CA C 56.789 0.4 1 553 380 54 MET CB C 32.988 0.4 1 554 380 54 MET CG C 31.405 0.4 1 555 380 54 MET CE C 17.000 0.4 1 556 380 54 MET N N 121.598 0.2 1 557 381 55 SER H H 8.802 0.05 1 558 381 55 SER HA H 4.356 0.05 1 559 381 55 SER HB2 H 3.970 0.05 . 560 381 55 SER HB3 H 3.860 0.05 . 561 381 55 SER C C 175.419 0.4 1 562 381 55 SER CA C 58.989 0.4 1 563 381 55 SER CB C 62.934 0.4 1 564 381 55 SER N N 120.943 0.2 1 565 382 56 LEU H H 8.521 0.05 1 566 382 56 LEU HA H 4.609 0.05 1 567 382 56 LEU HB2 H 1.657 0.05 . 568 382 56 LEU HG H 1.773 0.05 1 569 382 56 LEU HD1 H 0.805 0.05 . 570 382 56 LEU C C 176.542 0.4 1 571 382 56 LEU CA C 53.719 0.4 1 572 382 56 LEU CB C 41.475 0.4 1 573 382 56 LEU CG C 27.120 0.4 1 574 382 56 LEU CD1 C 22.455 0.4 . 575 382 56 LEU N N 124.777 0.2 1 576 383 57 ASN H H 8.432 0.05 1 577 383 57 ASN HA H 4.619 0.05 1 578 383 57 ASN HB2 H 2.839 0.05 . 579 383 57 ASN HB3 H 2.696 0.05 . 580 383 57 ASN HD21 H 7.595 0.05 . 581 383 57 ASN HD22 H 6.872 0.05 . 582 383 57 ASN C C 175.013 0.4 1 583 383 57 ASN CA C 52.835 0.4 1 584 383 57 ASN CB C 38.313 0.4 1 585 383 57 ASN N N 119.143 0.2 1 586 383 57 ASN ND2 N 113.06 0.2 1 587 384 58 ILE H H 8.125 0.05 1 588 384 58 ILE HA H 4.119 0.05 1 589 384 58 ILE HB H 1.851 0.05 1 590 384 58 ILE HG12 H 1.530 0.05 . 591 384 58 ILE HG13 H 1.125 0.05 . 592 384 58 ILE HG2 H 1.521 0.05 1 593 384 58 ILE HD1 H 0.852 0.05 1 594 384 58 ILE C C 175.75 0.4 1 595 384 58 ILE CA C 60.729 0.4 1 596 384 58 ILE CB C 38.434 0.4 1 597 384 58 ILE CG1 C 26.795 0.4 1 598 384 58 ILE CG2 C 17.13 0.4 1 599 384 58 ILE CD1 C 13.075 0.4 1 600 384 58 ILE N N 120.747 0.2 1 stop_ save_