data_17828 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Ubiquitin-like domain from HOIL-1 ; _BMRB_accession_number 17828 _BMRB_flat_file_name bmr17828.str _Entry_type original _Submission_date 2011-08-03 _Accession_date 2011-08-03 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'HOIL-1 UBL' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Beasley Steven A. . 2 Shaw Gary S. . 3 Beasley Steven A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 511 "13C chemical shifts" 391 "15N chemical shifts" 90 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-20 update BMRB 'update entry citation' 2012-04-30 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the E3 ligase HOIL-1 Ubl domain.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22517668 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Beasley Steven A. . 2 Safadi Susan S. . 3 Barber Kathryn R. . 4 Shaw Gary S. . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_name_full 'Protein science : a publication of the Protein Society' _Journal_volume 21 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1085 _Page_last 1092 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name HOIL-1_Unl _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HOIL-1_Ubl $HOIL-1_Ubl 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_HOIL-1_Ubl _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HOIL-1_Ubl _Molecular_mass 10353.854 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 90 _Mol_residue_sequence ; MPTQDIRLWVSVEDAQMHTV TIWLTVRPDMTVASLKDMVF LDYGFPPVLQQWVIGQRLAR DQETLHSHGVRQNGDSAYLY LLSARNTSLN ; loop_ _Residue_seq_code _Residue_label 1 MET 2 PRO 3 THR 4 GLN 5 ASP 6 ILE 7 ARG 8 LEU 9 TRP 10 VAL 11 SER 12 VAL 13 GLU 14 ASP 15 ALA 16 GLN 17 MET 18 HIS 19 THR 20 VAL 21 THR 22 ILE 23 TRP 24 LEU 25 THR 26 VAL 27 ARG 28 PRO 29 ASP 30 MET 31 THR 32 VAL 33 ALA 34 SER 35 LEU 36 LYS 37 ASP 38 MET 39 VAL 40 PHE 41 LEU 42 ASP 43 TYR 44 GLY 45 PHE 46 PRO 47 PRO 48 VAL 49 LEU 50 GLN 51 GLN 52 TRP 53 VAL 54 ILE 55 GLY 56 GLN 57 ARG 58 LEU 59 ALA 60 ARG 61 ASP 62 GLN 63 GLU 64 THR 65 LEU 66 HIS 67 SER 68 HIS 69 GLY 70 VAL 71 ARG 72 GLN 73 ASN 74 GLY 75 ASP 76 SER 77 ALA 78 TYR 79 LEU 80 TYR 81 LEU 82 LEU 83 SER 84 ALA 85 ARG 86 ASN 87 THR 88 SER 89 LEU 90 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 17959 HOIL-1L 98.89 129 100.00 100.00 9.86e-58 PDB 2LGY "Ubiquitin-Like Domain From Hoil-1" 100.00 90 100.00 100.00 1.06e-58 PDB 4DBG "Crystal Structure Of Hoil-1l-Ubl Complexed With A Hoip-Uba Derivative" 96.67 105 100.00 100.00 2.26e-56 DBJ BAC75409 "ubiquitin ligase [Homo sapiens]" 93.33 468 100.00 100.00 2.27e-53 DBJ BAG59927 "unnamed protein product [Homo sapiens]" 98.89 272 100.00 100.00 4.85e-57 DBJ BAG64417 "unnamed protein product [Homo sapiens]" 98.89 259 100.00 100.00 3.13e-57 GB AAD00162 "HBV associated factor [Homo sapiens]" 93.33 468 100.00 100.00 1.96e-53 GB AAH15219 "RanBP-type and C3HC4-type zinc finger containing 1 [Homo sapiens]" 98.89 500 100.00 100.00 4.33e-57 GB AIC59659 "RBCK1, partial [synthetic construct]" 93.33 230 100.00 100.00 2.78e-53 GB EAX10673 "hCG2019817, isoform CRA_a [Homo sapiens]" 93.33 468 100.00 100.00 1.96e-53 GB EAX10675 "hCG2019817, isoform CRA_c [Homo sapiens]" 98.89 510 100.00 100.00 4.12e-57 REF NP_001253226 "ranBP-type and C3HC4-type zinc finger-containing protein 1 [Macaca mulatta]" 98.89 510 100.00 100.00 4.48e-57 REF NP_006453 "ranBP-type and C3HC4-type zinc finger-containing protein 1 isoform 1 [Homo sapiens]" 93.33 468 100.00 100.00 1.96e-53 REF NP_112506 "ranBP-type and C3HC4-type zinc finger-containing protein 1 isoform 2 [Homo sapiens]" 98.89 510 100.00 100.00 4.12e-57 REF XP_001152050 "PREDICTED: ranBP-type and C3HC4-type zinc finger-containing protein 1 isoform X2 [Pan troglodytes]" 98.89 510 100.00 100.00 4.12e-57 REF XP_002747461 "PREDICTED: ranBP-type and C3HC4-type zinc finger-containing protein 1 isoform X1 [Callithrix jacchus]" 98.89 510 97.75 98.88 5.44e-56 SP Q9BYM8 "RecName: Full=RanBP-type and C3HC4-type zinc finger-containing protein 1; AltName: Full=HBV-associated factor 4; AltName: Full=" 98.89 510 100.00 100.00 4.12e-57 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HOIL-1_Ubl 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 _Variant _Vector_name $HOIL-1_Ubl 'recombinant technology' . Escherichia coli BL21 'Codon Plus RIL' pET21a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HOIL-1_Ubl 0.2 mM [U-15N] 'potassium phosphate' 10 mM 'natural abundance' EDTA 1 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' DSS 30 uM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HOIL-1_Ubl 0.2 mM '[U-13C; U-15N]' 'potassium phosphate' 10 mM 'natural abundance' EDTA 1 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' DSS 30 uM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HOIL-1_Ubl 0.2 mM '[U-13C; U-15N]' 'potassium phosphate' 10 mM 'natural abundance' EDTA 1 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' DSS 30 uM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 5.0 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 5.0 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.11.0 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . 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' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details 'talosplus webserver' save_ save_NMRView _Saveframe_category software _Name NMRView _Version 8.0.rc47 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details NMRViewJ save_ save_Procheck _Saveframe_category software _Name Procheck _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Tho' . . stop_ loop_ _Task 'structure verification' stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 2.1B loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection 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_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_2 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_3D_HCCH-COSY_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY aromatic' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_aliphatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_aliphatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_aromatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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' 61 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HN(CA)CO' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D C(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HCCH-COSY aromatic' '2D 1H-13C HSQC aromatic' '2D 1H-13C HSQC aliphatic' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name HOIL-1_Ubl _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 2 2 PRO HA H 4.454 0.010 1 2 2 2 PRO HB2 H 2.480 0.010 2 3 2 2 PRO HB3 H 2.069 0.010 2 4 2 2 PRO HG2 H 2.041 0.010 2 5 2 2 PRO HG3 H 2.017 0.010 2 6 2 2 PRO HD2 H 3.428 0.010 2 7 2 2 PRO HD3 H 3.374 0.010 2 8 2 2 PRO CA C 62.487 0.200 1 9 2 2 PRO CB C 32.601 0.200 1 10 2 2 PRO CG C 26.457 0.200 1 11 2 2 PRO CD C 49.261 0.200 1 12 3 3 THR HA H 4.371 0.010 1 13 3 3 THR HB H 4.219 0.010 1 14 3 3 THR HG2 H 1.227 0.010 1 15 3 3 THR C C 173.814 0.200 1 16 3 3 THR CA C 62.259 0.200 1 17 3 3 THR CB C 69.831 0.200 1 18 3 3 THR CG2 C 21.683 0.200 1 19 4 4 GLN H H 8.496 0.010 1 20 4 4 GLN HA H 4.387 0.010 1 21 4 4 GLN HB2 H 2.136 0.010 2 22 4 4 GLN HB3 H 1.972 0.010 2 23 4 4 GLN HG2 H 2.391 0.010 1 24 4 4 GLN HG3 H 2.391 0.010 1 25 4 4 GLN HE21 H 7.554 0.010 1 26 4 4 GLN HE22 H 6.880 0.010 1 27 4 4 GLN C C 174.673 0.200 1 28 4 4 GLN CA C 55.794 0.200 1 29 4 4 GLN CB C 30.059 0.200 1 30 4 4 GLN CG C 33.919 0.200 1 31 4 4 GLN CD C 180.692 0.200 1 32 4 4 GLN N N 122.555 0.100 1 33 4 4 GLN NE2 N 112.345 0.100 1 34 5 5 ASP H H 7.927 0.010 1 35 5 5 ASP HA H 4.838 0.010 1 36 5 5 ASP HB2 H 2.458 0.010 2 37 5 5 ASP HB3 H 2.406 0.010 2 38 5 5 ASP C C 176.245 0.200 1 39 5 5 ASP CA C 54.537 0.200 1 40 5 5 ASP CB C 41.754 0.200 1 41 5 5 ASP N N 120.261 0.100 1 42 6 6 ILE H H 9.113 0.010 1 43 6 6 ILE HA H 4.675 0.010 1 44 6 6 ILE HB H 1.469 0.010 1 45 6 6 ILE HG12 H 1.293 0.010 2 46 6 6 ILE HG13 H 0.722 0.010 2 47 6 6 ILE HG2 H 0.662 0.010 1 48 6 6 ILE HD1 H 0.496 0.010 1 49 6 6 ILE C C 174.352 0.200 1 50 6 6 ILE CA C 59.262 0.200 1 51 6 6 ILE CB C 42.503 0.200 1 52 6 6 ILE CG1 C 27.157 0.200 1 53 6 6 ILE CG2 C 18.115 0.200 1 54 6 6 ILE CD1 C 14.728 0.200 1 55 6 6 ILE N N 118.229 0.100 1 56 7 7 ARG H H 8.704 0.010 1 57 7 7 ARG HA H 5.082 0.010 1 58 7 7 ARG HB2 H 1.838 0.010 2 59 7 7 ARG HB3 H 1.723 0.010 2 60 7 7 ARG HG2 H 1.539 0.010 1 61 7 7 ARG HG3 H 1.539 0.010 1 62 7 7 ARG HD2 H 2.895 0.010 2 63 7 7 ARG HD3 H 2.817 0.010 2 64 7 7 ARG C C 173.889 0.200 1 65 7 7 ARG CA C 54.860 0.200 1 66 7 7 ARG CB C 30.423 0.200 1 67 7 7 ARG CG C 27.173 0.200 1 68 7 7 ARG CD C 42.943 0.200 1 69 7 7 ARG N N 123.019 0.100 1 70 8 8 LEU H H 9.566 0.010 1 71 8 8 LEU HA H 4.742 0.010 1 72 8 8 LEU HB2 H 1.832 0.010 2 73 8 8 LEU HB3 H 1.088 0.010 2 74 8 8 LEU HG H 1.420 0.010 1 75 8 8 LEU HD1 H 0.724 0.010 2 76 8 8 LEU HD2 H 0.602 0.010 2 77 8 8 LEU C C 174.510 0.200 1 78 8 8 LEU CA C 53.539 0.200 1 79 8 8 LEU CB C 47.099 0.200 1 80 8 8 LEU CG C 26.446 0.200 1 81 8 8 LEU CD1 C 23.929 0.200 2 82 8 8 LEU CD2 C 26.512 0.200 2 83 8 8 LEU N N 130.483 0.100 1 84 9 9 TRP H H 8.821 0.010 1 85 9 9 TRP HA H 5.181 0.010 1 86 9 9 TRP HB2 H 2.950 0.010 2 87 9 9 TRP HB3 H 2.833 0.010 2 88 9 9 TRP HD1 H 7.096 0.010 1 89 9 9 TRP HE1 H 9.845 0.010 1 90 9 9 TRP HE3 H 7.382 0.020 1 91 9 9 TRP HZ2 H 7.297 0.020 1 92 9 9 TRP HZ3 H 6.986 0.010 1 93 9 9 TRP HH2 H 7.112 0.020 1 94 9 9 TRP C C 175.670 0.200 1 95 9 9 TRP CA C 57.128 0.200 1 96 9 9 TRP CB C 30.960 0.200 1 97 9 9 TRP CD1 C 126.684 0.200 1 98 9 9 TRP CE3 C 120.322 0.200 1 99 9 9 TRP CZ2 C 113.807 0.400 1 100 9 9 TRP CZ3 C 121.317 0.200 1 101 9 9 TRP CH2 C 123.798 0.300 1 102 9 9 TRP N N 130.399 0.100 1 103 9 9 TRP NE1 N 128.610 0.100 1 104 10 10 VAL H H 9.731 0.010 1 105 10 10 VAL HA H 4.604 0.010 1 106 10 10 VAL HB H 1.778 0.010 1 107 10 10 VAL HG1 H 0.443 0.010 2 108 10 10 VAL HG2 H 0.869 0.010 2 109 10 10 VAL C C 173.167 0.200 1 110 10 10 VAL CA C 60.422 0.200 1 111 10 10 VAL CB C 34.287 0.200 1 112 10 10 VAL CG1 C 22.691 0.200 2 113 10 10 VAL CG2 C 21.910 0.200 2 114 10 10 VAL N N 125.037 0.100 1 115 11 11 SER H H 9.211 0.010 1 116 11 11 SER HA H 3.758 0.010 1 117 11 11 SER HB2 H 3.828 0.010 1 118 11 11 SER HB3 H 3.828 0.010 1 119 11 11 SER CA C 62.299 0.200 1 120 11 11 SER CB C 62.682 0.200 1 121 11 11 SER N N 126.607 0.100 1 122 12 12 VAL H H 8.465 0.010 1 123 12 12 VAL HA H 4.517 0.010 1 124 12 12 VAL HB H 1.896 0.010 1 125 12 12 VAL HG1 H 0.291 0.010 2 126 12 12 VAL HG2 H 0.498 0.010 2 127 12 12 VAL C C 174.817 0.200 1 128 12 12 VAL CA C 60.614 0.200 1 129 12 12 VAL CB C 32.316 0.200 1 130 12 12 VAL CG1 C 20.395 0.200 2 131 12 12 VAL CG2 C 21.244 0.200 2 132 12 12 VAL N N 125.021 0.100 1 133 13 13 GLU H H 8.650 0.010 1 134 13 13 GLU HA H 4.972 0.010 1 135 13 13 GLU HB2 H 2.355 0.010 2 136 13 13 GLU HB3 H 1.676 0.010 2 137 13 13 GLU HG2 H 2.341 0.010 2 138 13 13 GLU HG3 H 1.915 0.010 2 139 13 13 GLU CA C 54.600 0.200 1 140 13 13 GLU CB C 32.428 0.200 1 141 13 13 GLU CG C 37.380 0.200 1 142 13 13 GLU N N 129.436 0.100 1 143 14 14 ASP H H 10.531 0.010 1 144 14 14 ASP HA H 4.648 0.010 1 145 14 14 ASP HB2 H 3.292 0.010 2 146 14 14 ASP HB3 H 2.580 0.010 2 147 14 14 ASP C C 177.187 0.200 1 148 14 14 ASP CA C 52.532 0.200 1 149 14 14 ASP CB C 41.526 0.200 1 150 14 14 ASP N N 129.228 0.100 1 151 15 15 ALA H H 8.382 0.010 1 152 15 15 ALA HA H 4.228 0.010 1 153 15 15 ALA HB H 1.359 0.010 1 154 15 15 ALA C C 178.364 0.200 1 155 15 15 ALA CA C 54.174 0.200 1 156 15 15 ALA CB C 18.177 0.200 1 157 15 15 ALA N N 118.952 0.100 1 158 16 16 GLN H H 8.142 0.010 1 159 16 16 GLN HA H 4.334 0.010 1 160 16 16 GLN HB2 H 2.164 0.010 2 161 16 16 GLN HB3 H 1.891 0.010 2 162 16 16 GLN HG2 H 2.316 0.010 2 163 16 16 GLN HG3 H 2.253 0.010 2 164 16 16 GLN HE21 H 7.513 0.010 1 165 16 16 GLN HE22 H 6.817 0.010 1 166 16 16 GLN C C 174.890 0.200 1 167 16 16 GLN CA C 55.586 0.200 1 168 16 16 GLN CB C 28.352 0.200 1 169 16 16 GLN CG C 34.799 0.200 1 170 16 16 GLN CD C 180.906 0.200 1 171 16 16 GLN N N 116.834 0.100 1 172 16 16 GLN NE2 N 111.821 0.100 1 173 17 17 MET H H 8.247 0.010 1 174 17 17 MET HA H 3.909 0.010 1 175 17 17 MET HG2 H 2.375 0.010 1 176 17 17 MET HG3 H 2.375 0.010 1 177 17 17 MET HE H 2.041 0.010 1 178 17 17 MET CA C 57.314 0.200 1 179 17 17 MET CB C 29.175 0.200 1 180 17 17 MET CE C 16.855 0.200 1 181 17 17 MET N N 112.753 0.100 1 182 18 18 HIS HA H 4.390 0.010 1 183 18 18 HIS HB2 H 3.353 0.010 1 184 18 18 HIS HB3 H 3.353 0.010 1 185 18 18 HIS HD2 H 7.109 0.010 1 186 18 18 HIS HE1 H 7.886 0.010 1 187 18 18 HIS C C 173.239 0.200 1 188 18 18 HIS CA C 56.570 0.200 1 189 18 18 HIS CD2 C 119.710 0.200 1 190 18 18 HIS CE1 C 138.193 0.200 1 191 19 19 THR H H 9.109 0.010 1 192 19 19 THR HA H 5.545 0.010 1 193 19 19 THR HB H 3.860 0.010 1 194 19 19 THR HG2 H 0.992 0.010 1 195 19 19 THR C C 174.341 0.200 1 196 19 19 THR CA C 60.832 0.200 1 197 19 19 THR CB C 71.028 0.200 1 198 19 19 THR CG2 C 21.570 0.200 1 199 19 19 THR N N 129.632 0.100 1 200 20 20 VAL H H 8.558 0.010 1 201 20 20 VAL HA H 4.501 0.010 1 202 20 20 VAL HB H 2.042 0.010 1 203 20 20 VAL HG1 H 0.857 0.010 2 204 20 20 VAL HG2 H 0.799 0.010 2 205 20 20 VAL C C 173.602 0.200 1 206 20 20 VAL CA C 60.248 0.200 1 207 20 20 VAL CB C 35.361 0.200 1 208 20 20 VAL CG1 C 20.720 0.200 2 209 20 20 VAL CG2 C 19.424 0.200 2 210 20 20 VAL N N 121.665 0.100 1 211 21 21 THR H H 8.095 0.010 1 212 21 21 THR HA H 5.091 0.010 1 213 21 21 THR HB H 3.454 0.010 1 214 21 21 THR HG2 H 0.669 0.010 1 215 21 21 THR C C 174.320 0.200 1 216 21 21 THR CA C 60.221 0.200 1 217 21 21 THR CB C 70.340 0.200 1 218 21 21 THR CG2 C 21.591 0.200 1 219 21 21 THR N N 116.545 0.100 1 220 22 22 ILE H H 8.785 0.010 1 221 22 22 ILE HA H 4.565 0.010 1 222 22 22 ILE HB H 1.732 0.010 1 223 22 22 ILE HG12 H 1.005 0.010 2 224 22 22 ILE HG13 H 0.643 0.010 2 225 22 22 ILE HG2 H 0.626 0.010 1 226 22 22 ILE HD1 H 0.203 0.010 1 227 22 22 ILE C C 172.820 0.200 1 228 22 22 ILE CA C 59.696 0.200 1 229 22 22 ILE CB C 42.401 0.200 1 230 22 22 ILE CG1 C 26.189 0.200 1 231 22 22 ILE CG2 C 17.560 0.200 1 232 22 22 ILE CD1 C 12.635 0.200 1 233 22 22 ILE N N 120.515 0.100 1 234 23 23 TRP H H 8.222 0.010 1 235 23 23 TRP HA H 5.556 0.010 1 236 23 23 TRP HB2 H 2.929 0.010 2 237 23 23 TRP HB3 H 2.833 0.010 2 238 23 23 TRP HD1 H 6.359 0.010 1 239 23 23 TRP HE1 H 9.770 0.010 1 240 23 23 TRP HE3 H 6.998 0.020 1 241 23 23 TRP HZ2 H 7.292 0.020 1 242 23 23 TRP HZ3 H 6.694 0.020 1 243 23 23 TRP HH2 H 7.088 0.020 1 244 23 23 TRP C C 176.322 0.200 1 245 23 23 TRP CA C 55.849 0.200 1 246 23 23 TRP CB C 31.442 0.200 1 247 23 23 TRP CD1 C 126.128 0.200 1 248 23 23 TRP CE3 C 121.083 0.400 1 249 23 23 TRP CZ2 C 114.552 0.200 1 250 23 23 TRP CZ3 C 121.083 0.200 1 251 23 23 TRP CH2 C 123.855 0.400 1 252 23 23 TRP N N 119.389 0.100 1 253 23 23 TRP NE1 N 127.989 0.100 1 254 24 24 LEU H H 9.252 0.010 1 255 24 24 LEU HA H 4.970 0.010 1 256 24 24 LEU HB2 H 1.560 0.010 2 257 24 24 LEU HB3 H 1.444 0.010 2 258 24 24 LEU HG H 1.458 0.010 1 259 24 24 LEU HD1 H 1.053 0.010 2 260 24 24 LEU HD2 H 0.902 0.010 2 261 24 24 LEU C C 176.063 0.200 1 262 24 24 LEU CA C 52.922 0.200 1 263 24 24 LEU CB C 46.630 0.200 1 264 24 24 LEU CG C 28.105 0.200 1 265 24 24 LEU CD1 C 24.175 0.200 2 266 24 24 LEU CD2 C 27.979 0.200 2 267 24 24 LEU N N 122.032 0.100 1 268 25 25 THR H H 8.872 0.010 1 269 25 25 THR HA H 5.075 0.010 1 270 25 25 THR HB H 4.044 0.010 1 271 25 25 THR HG2 H 1.110 0.010 1 272 25 25 THR C C 174.406 0.200 1 273 25 25 THR CA C 62.746 0.200 1 274 25 25 THR CB C 68.515 0.200 1 275 25 25 THR CG2 C 22.448 0.200 1 276 25 25 THR N N 120.424 0.100 1 277 26 26 VAL H H 9.122 0.010 1 278 26 26 VAL HA H 4.737 0.010 1 279 26 26 VAL HB H 2.194 0.010 1 280 26 26 VAL HG1 H 0.525 0.010 2 281 26 26 VAL HG2 H 0.650 0.010 2 282 26 26 VAL C C 173.368 0.200 1 283 26 26 VAL CA C 58.056 0.200 1 284 26 26 VAL CB C 35.815 0.200 1 285 26 26 VAL CG1 C 19.280 0.200 2 286 26 26 VAL CG2 C 22.598 0.200 2 287 26 26 VAL N N 118.229 0.100 1 288 27 27 ARG H H 7.222 0.010 1 289 27 27 ARG HA H 5.149 0.010 1 290 27 27 ARG HB2 H 2.053 0.010 2 291 27 27 ARG HB3 H 1.609 0.010 2 292 27 27 ARG HG2 H 1.700 0.010 1 293 27 27 ARG HG3 H 1.700 0.010 1 294 27 27 ARG HD2 H 3.236 0.010 2 295 27 27 ARG HD3 H 3.208 0.010 2 296 27 27 ARG C C 176.077 0.200 1 297 27 27 ARG CA C 52.857 0.200 1 298 27 27 ARG CB C 32.823 0.200 1 299 27 27 ARG CG C 27.481 0.200 1 300 27 27 ARG CD C 43.620 0.200 1 301 27 27 ARG N N 116.527 0.100 1 302 28 28 PRO HA H 4.151 0.010 1 303 28 28 PRO HB2 H 2.579 0.010 2 304 28 28 PRO HB3 H 2.141 0.010 2 305 28 28 PRO HG2 H 2.271 0.010 2 306 28 28 PRO HG3 H 1.852 0.010 2 307 28 28 PRO HD2 H 3.874 0.010 1 308 28 28 PRO HD3 H 3.874 0.010 1 309 28 28 PRO C C 175.257 0.200 1 310 28 28 PRO CA C 65.025 0.200 1 311 28 28 PRO CB C 32.056 0.200 1 312 28 28 PRO CG C 28.413 0.200 1 313 28 28 PRO CD C 51.076 0.200 1 314 29 29 ASP H H 8.088 0.010 1 315 29 29 ASP HA H 4.553 0.010 1 316 29 29 ASP HB2 H 2.865 0.010 2 317 29 29 ASP HB3 H 2.595 0.010 2 318 29 29 ASP C C 175.709 0.200 1 319 29 29 ASP CA C 53.505 0.200 1 320 29 29 ASP CB C 39.647 0.200 1 321 29 29 ASP N N 111.072 0.100 1 322 30 30 MET H H 7.624 0.010 1 323 30 30 MET HA H 4.382 0.010 1 324 30 30 MET HB2 H 2.211 0.010 2 325 30 30 MET HB3 H 2.086 0.010 2 326 30 30 MET HG2 H 2.913 0.010 2 327 30 30 MET HG3 H 2.504 0.010 2 328 30 30 MET HE H 2.123 0.010 1 329 30 30 MET C C 175.622 0.200 1 330 30 30 MET CA C 56.377 0.200 1 331 30 30 MET CB C 34.624 0.200 1 332 30 30 MET CG C 31.849 0.200 1 333 30 30 MET CE C 16.499 0.200 1 334 30 30 MET N N 120.062 0.100 1 335 31 31 THR H H 8.215 0.010 1 336 31 31 THR HA H 4.786 0.010 1 337 31 31 THR HB H 4.851 0.010 1 338 31 31 THR HG2 H 1.228 0.010 1 339 31 31 THR C C 176.588 0.200 1 340 31 31 THR CA C 59.943 0.200 1 341 31 31 THR CB C 70.983 0.200 1 342 31 31 THR CG2 C 21.658 0.200 1 343 31 31 THR N N 111.012 0.100 1 344 32 32 VAL H H 8.297 0.010 1 345 32 32 VAL HA H 3.225 0.010 1 346 32 32 VAL HB H 2.342 0.010 1 347 32 32 VAL HG1 H 0.557 0.010 2 348 32 32 VAL HG2 H 0.560 0.010 2 349 32 32 VAL C C 177.968 0.200 1 350 32 32 VAL CA C 65.999 0.200 1 351 32 32 VAL CB C 30.713 0.200 1 352 32 32 VAL CG1 C 20.280 0.200 2 353 32 32 VAL CG2 C 23.728 0.200 2 354 32 32 VAL N N 123.255 0.100 1 355 33 33 ALA H H 9.131 0.010 1 356 33 33 ALA HA H 3.882 0.010 1 357 33 33 ALA HB H 1.389 0.010 1 358 33 33 ALA C C 180.224 0.200 1 359 33 33 ALA CA C 56.008 0.200 1 360 33 33 ALA CB C 18.111 0.200 1 361 33 33 ALA N N 122.978 0.100 1 362 34 34 SER H H 7.871 0.010 1 363 34 34 SER HA H 4.293 0.010 1 364 34 34 SER HB2 H 3.961 0.010 1 365 34 34 SER HB3 H 3.961 0.010 1 366 34 34 SER C C 177.116 0.200 1 367 34 34 SER CA C 62.234 0.200 1 368 34 34 SER CB C 63.411 0.200 1 369 34 34 SER N N 115.295 0.100 1 370 35 35 LEU H H 8.162 0.010 1 371 35 35 LEU HA H 3.993 0.010 1 372 35 35 LEU HB2 H 1.910 0.010 2 373 35 35 LEU HB3 H 1.004 0.010 2 374 35 35 LEU HG H 0.823 0.010 1 375 35 35 LEU HD1 H 0.522 0.010 2 376 35 35 LEU HD2 H -0.711 0.010 2 377 35 35 LEU C C 177.717 0.200 1 378 35 35 LEU CA C 58.471 0.200 1 379 35 35 LEU CB C 42.070 0.200 1 380 35 35 LEU CG C 26.943 0.200 1 381 35 35 LEU CD1 C 23.658 0.200 2 382 35 35 LEU CD2 C 24.044 0.200 2 383 35 35 LEU N N 128.157 0.100 1 384 36 36 LYS H H 8.632 0.010 1 385 36 36 LYS HA H 5.033 0.010 1 386 36 36 LYS HB2 H 1.770 0.010 2 387 36 36 LYS HB3 H 1.739 0.010 2 388 36 36 LYS HG2 H 1.713 0.010 1 389 36 36 LYS HG3 H 1.713 0.010 1 390 36 36 LYS HD2 H 1.592 0.010 2 391 36 36 LYS HD3 H 1.562 0.010 2 392 36 36 LYS HE2 H 2.898 0.010 2 393 36 36 LYS HE3 H 2.828 0.010 2 394 36 36 LYS C C 181.061 0.200 1 395 36 36 LYS CA C 58.738 0.200 1 396 36 36 LYS CB C 34.115 0.200 1 397 36 36 LYS CG C 26.941 0.200 1 398 36 36 LYS CD C 31.033 0.200 1 399 36 36 LYS CE C 43.578 0.200 1 400 36 36 LYS N N 117.875 0.100 1 401 37 37 ASP H H 7.717 0.010 1 402 37 37 ASP HA H 4.648 0.010 1 403 37 37 ASP HB2 H 2.796 0.010 1 404 37 37 ASP HB3 H 2.796 0.010 1 405 37 37 ASP C C 178.132 0.200 1 406 37 37 ASP CA C 57.836 0.200 1 407 37 37 ASP CB C 40.913 0.200 1 408 37 37 ASP N N 119.795 0.100 1 409 38 38 MET H H 8.140 0.010 1 410 38 38 MET HA H 4.155 0.010 1 411 38 38 MET HB2 H 2.440 0.010 2 412 38 38 MET HB3 H 2.308 0.010 2 413 38 38 MET HG2 H 2.745 0.010 2 414 38 38 MET HG3 H 2.470 0.010 2 415 38 38 MET HE H 2.219 0.010 1 416 38 38 MET C C 178.173 0.200 1 417 38 38 MET CA C 59.353 0.200 1 418 38 38 MET CB C 33.482 0.200 1 419 38 38 MET CG C 31.495 0.200 1 420 38 38 MET CE C 17.758 0.200 1 421 38 38 MET N N 121.795 0.100 1 422 39 39 VAL H H 8.572 0.010 1 423 39 39 VAL HA H 4.004 0.010 1 424 39 39 VAL HB H 2.648 0.010 1 425 39 39 VAL HG1 H 1.218 0.010 2 426 39 39 VAL HG2 H 1.427 0.010 2 427 39 39 VAL C C 178.553 0.200 1 428 39 39 VAL CA C 66.942 0.200 1 429 39 39 VAL CB C 31.586 0.200 1 430 39 39 VAL CG1 C 22.758 0.200 2 431 39 39 VAL CG2 C 25.523 0.200 2 432 39 39 VAL N N 117.909 0.100 1 433 40 40 PHE H H 8.707 0.010 1 434 40 40 PHE HA H 4.557 0.010 1 435 40 40 PHE HB2 H 3.477 0.010 2 436 40 40 PHE HB3 H 3.441 0.010 2 437 40 40 PHE HD1 H 7.133 0.010 3 438 40 40 PHE HD2 H 7.133 0.010 3 439 40 40 PHE HE1 H 7.324 0.010 3 440 40 40 PHE HE2 H 7.324 0.010 3 441 40 40 PHE HZ H 7.293 0.010 1 442 40 40 PHE C C 178.491 0.200 1 443 40 40 PHE CA C 60.294 0.200 1 444 40 40 PHE CB C 38.633 0.200 1 445 40 40 PHE CD1 C 131.505 0.200 3 446 40 40 PHE CD2 C 131.505 0.200 3 447 40 40 PHE CE1 C 131.077 0.200 3 448 40 40 PHE CE2 C 131.077 0.200 3 449 40 40 PHE CZ C 130.156 0.200 1 450 40 40 PHE N N 123.823 0.100 1 451 41 41 LEU H H 8.159 0.010 1 452 41 41 LEU HA H 3.604 0.010 1 453 41 41 LEU HB2 H 1.807 0.010 2 454 41 41 LEU HB3 H 1.583 0.010 2 455 41 41 LEU HG H 1.791 0.010 1 456 41 41 LEU HD1 H 0.881 0.010 2 457 41 41 LEU HD2 H 0.824 0.010 2 458 41 41 LEU C C 178.955 0.200 1 459 41 41 LEU CA C 58.016 0.200 1 460 41 41 LEU CB C 41.634 0.200 1 461 41 41 LEU CG C 26.960 0.200 1 462 41 41 LEU CD1 C 24.862 0.200 2 463 41 41 LEU CD2 C 23.392 0.200 2 464 41 41 LEU N N 121.596 0.100 1 465 42 42 ASP H H 8.026 0.010 1 466 42 42 ASP HA H 4.382 0.010 1 467 42 42 ASP HB2 H 2.430 0.010 2 468 42 42 ASP HB3 H 1.952 0.010 2 469 42 42 ASP C C 177.471 0.200 1 470 42 42 ASP CA C 56.430 0.200 1 471 42 42 ASP CB C 41.607 0.200 1 472 42 42 ASP N N 116.260 0.100 1 473 43 43 TYR H H 8.282 0.010 1 474 43 43 TYR HA H 4.225 0.010 1 475 43 43 TYR HB2 H 2.106 0.010 1 476 43 43 TYR HB3 H 2.106 0.010 1 477 43 43 TYR HD1 H 7.025 0.010 3 478 43 43 TYR HD2 H 7.025 0.010 3 479 43 43 TYR HE1 H 6.798 0.010 3 480 43 43 TYR HE2 H 6.798 0.010 3 481 43 43 TYR C C 176.379 0.200 1 482 43 43 TYR CA C 58.827 0.200 1 483 43 43 TYR CB C 39.759 0.200 1 484 43 43 TYR CD1 C 132.657 0.200 3 485 43 43 TYR CD2 C 132.657 0.200 3 486 43 43 TYR CE1 C 118.017 0.200 3 487 43 43 TYR CE2 C 118.017 0.200 3 488 43 43 TYR N N 114.787 0.100 1 489 44 44 GLY H H 7.826 0.010 1 490 44 44 GLY HA2 H 3.999 0.010 2 491 44 44 GLY HA3 H 3.689 0.010 2 492 44 44 GLY C C 174.338 0.200 1 493 44 44 GLY CA C 45.762 0.200 1 494 44 44 GLY N N 107.866 0.100 1 495 45 45 PHE H H 6.212 0.010 1 496 45 45 PHE HA H 5.388 0.010 1 497 45 45 PHE HB2 H 2.998 0.010 2 498 45 45 PHE HB3 H 2.899 0.010 2 499 45 45 PHE HD1 H 6.962 0.010 3 500 45 45 PHE HD2 H 6.962 0.010 3 501 45 45 PHE HE1 H 7.035 0.010 3 502 45 45 PHE HE2 H 7.035 0.010 3 503 45 45 PHE HZ H 7.173 0.010 1 504 45 45 PHE C C 172.635 0.200 1 505 45 45 PHE CA C 51.988 0.200 1 506 45 45 PHE CB C 37.800 0.200 1 507 45 45 PHE CD1 C 130.859 0.200 3 508 45 45 PHE CD2 C 130.859 0.200 3 509 45 45 PHE CE1 C 131.465 0.200 3 510 45 45 PHE CE2 C 131.465 0.200 3 511 45 45 PHE CZ C 129.839 0.200 1 512 45 45 PHE N N 119.343 0.100 1 513 46 46 PRO HA H 4.212 0.010 1 514 46 46 PRO HB2 H 2.430 0.010 1 515 46 46 PRO HB3 H 2.430 0.010 1 516 46 46 PRO HG2 H 2.115 0.010 2 517 46 46 PRO HG3 H 2.229 0.010 2 518 46 46 PRO HD2 H 3.742 0.010 2 519 46 46 PRO HD3 H 3.730 0.010 2 520 46 46 PRO CG C 28.212 0.200 1 521 46 46 PRO CD C 51.225 0.200 1 522 47 47 PRO HA H 4.176 0.010 1 523 47 47 PRO HB2 H 2.348 0.010 1 524 47 47 PRO HB3 H 2.348 0.010 1 525 47 47 PRO HG2 H 1.712 0.010 1 526 47 47 PRO HG3 H 1.712 0.010 1 527 47 47 PRO HD2 H 3.395 0.010 2 528 47 47 PRO HD3 H 3.359 0.010 2 529 47 47 PRO C C 178.700 0.200 1 530 47 47 PRO CA C 66.726 0.200 1 531 47 47 PRO CB C 32.743 0.200 1 532 47 47 PRO CG C 27.641 0.200 1 533 47 47 PRO CD C 50.440 0.200 1 534 48 48 VAL H H 7.862 0.010 1 535 48 48 VAL HA H 4.082 0.010 1 536 48 48 VAL HB H 2.214 0.010 1 537 48 48 VAL HG1 H 0.977 0.010 2 538 48 48 VAL HG2 H 0.920 0.010 2 539 48 48 VAL C C 175.948 0.200 1 540 48 48 VAL CA C 63.796 0.200 1 541 48 48 VAL CB C 31.501 0.200 1 542 48 48 VAL CG1 C 20.785 0.200 2 543 48 48 VAL CG2 C 20.448 0.200 2 544 48 48 VAL N N 111.371 0.100 1 545 49 49 LEU H H 7.648 0.010 1 546 49 49 LEU HA H 4.517 0.010 1 547 49 49 LEU HB2 H 1.964 0.010 2 548 49 49 LEU HB3 H 1.650 0.010 2 549 49 49 LEU HG H 1.565 0.010 1 550 49 49 LEU HD1 H 0.979 0.010 2 551 49 49 LEU HD2 H 0.693 0.010 2 552 49 49 LEU C C 175.490 0.200 1 553 49 49 LEU CA C 53.901 0.200 1 554 49 49 LEU CB C 40.992 0.200 1 555 49 49 LEU CG C 27.028 0.200 1 556 49 49 LEU CD1 C 25.233 0.200 2 557 49 49 LEU CD2 C 21.688 0.200 2 558 49 49 LEU N N 117.787 0.100 1 559 50 50 GLN H H 7.376 0.010 1 560 50 50 GLN HA H 4.170 0.010 1 561 50 50 GLN CA C 56.010 0.200 1 562 50 50 GLN CB C 31.370 0.200 1 563 50 50 GLN N N 117.064 0.100 1 564 51 51 GLN HB2 H 1.961 0.010 1 565 51 51 GLN HB3 H 1.961 0.010 1 566 52 52 TRP HA H 4.353 0.010 1 567 52 52 TRP HB2 H 3.311 0.010 2 568 52 52 TRP HB3 H 3.221 0.010 2 569 52 52 TRP HD1 H 6.852 0.010 1 570 52 52 TRP HE3 H 7.135 0.010 1 571 52 52 TRP HZ2 H 7.262 0.010 1 572 52 52 TRP HZ3 H 6.633 0.010 1 573 52 52 TRP HH2 H 6.745 0.010 1 574 52 52 TRP C C 174.868 0.200 1 575 52 52 TRP CA C 56.727 0.200 1 576 52 52 TRP CB C 28.934 0.200 1 577 52 52 TRP CD1 C 124.538 0.200 1 578 52 52 TRP CE3 C 119.148 0.400 1 579 52 52 TRP CZ2 C 114.848 0.400 1 580 52 52 TRP CZ3 C 121.088 0.200 1 581 52 52 TRP CH2 C 122.582 0.400 1 582 53 53 VAL H H 8.525 0.010 1 583 53 53 VAL HA H 3.677 0.010 1 584 53 53 VAL HB H 2.226 0.010 1 585 53 53 VAL HG1 H 0.692 0.010 2 586 53 53 VAL HG2 H 0.820 0.010 2 587 53 53 VAL C C 173.943 0.200 1 588 53 53 VAL CA C 57.070 0.200 1 589 53 53 VAL CB C 34.037 0.200 1 590 53 53 VAL CG1 C 20.483 0.200 2 591 53 53 VAL CG2 C 17.623 0.200 2 592 53 53 VAL N N 126.326 0.100 1 593 54 54 ILE H H 8.006 0.010 1 594 54 54 ILE HA H 4.654 0.010 1 595 54 54 ILE HB H 1.435 0.010 1 596 54 54 ILE HG12 H 1.645 0.010 2 597 54 54 ILE HG13 H 1.136 0.010 2 598 54 54 ILE HG2 H 1.060 0.010 1 599 54 54 ILE HD1 H 0.378 0.010 1 600 54 54 ILE CA C 60.762 0.200 1 601 54 54 ILE CB C 41.000 0.200 1 602 54 54 ILE CG1 C 27.100 0.200 1 603 54 54 ILE CG2 C 18.853 0.200 1 604 54 54 ILE CD1 C 12.802 0.200 1 605 54 54 ILE N N 122.310 0.100 1 606 55 55 GLY HA2 H 4.095 0.010 2 607 55 55 GLY HA3 H 3.949 0.010 2 608 55 55 GLY C C 175.471 0.200 1 609 55 55 GLY CA C 48.013 0.200 1 610 56 56 GLN H H 8.972 0.010 1 611 56 56 GLN HA H 3.927 0.010 1 612 56 56 GLN HB2 H 2.135 0.010 2 613 56 56 GLN HB3 H 1.884 0.010 2 614 56 56 GLN HG2 H 2.454 0.010 2 615 56 56 GLN HG3 H 2.264 0.010 2 616 56 56 GLN HE21 H 7.445 0.010 1 617 56 56 GLN HE22 H 6.802 0.010 1 618 56 56 GLN C C 175.683 0.200 1 619 56 56 GLN CA C 57.041 0.200 1 620 56 56 GLN CB C 28.691 0.200 1 621 56 56 GLN CG C 32.872 0.200 1 622 56 56 GLN N N 111.690 0.100 1 623 56 56 GLN NE2 N 111.828 0.100 1 624 57 57 ARG H H 8.505 0.010 1 625 57 57 ARG HA H 4.506 0.010 1 626 57 57 ARG HB2 H 1.683 0.010 1 627 57 57 ARG HB3 H 1.683 0.010 1 628 57 57 ARG HG2 H 1.497 0.010 2 629 57 57 ARG HG3 H 1.441 0.010 2 630 57 57 ARG HD2 H 2.993 0.010 1 631 57 57 ARG HD3 H 2.993 0.010 1 632 57 57 ARG C C 175.232 0.200 1 633 57 57 ARG CA C 55.676 0.200 1 634 57 57 ARG CB C 29.239 0.200 1 635 57 57 ARG CD C 41.969 0.200 1 636 57 57 ARG N N 120.629 0.100 1 637 58 58 LEU H H 8.371 0.010 1 638 58 58 LEU HA H 3.767 0.010 1 639 58 58 LEU HB2 H 2.067 0.010 1 640 58 58 LEU HB3 H 2.067 0.010 1 641 58 58 LEU HD1 H 1.058 0.010 2 642 58 58 LEU HD2 H 0.946 0.010 2 643 58 58 LEU N N 114.814 0.100 1 644 59 59 ALA H H 7.955 0.010 1 645 59 59 ALA HA H 4.302 0.010 1 646 59 59 ALA HB H 1.031 0.010 1 647 59 59 ALA CA C 52.526 0.200 1 648 59 59 ALA CB C 18.074 0.200 1 649 59 59 ALA N N 115.826 0.100 1 650 60 60 ARG H H 7.917 0.010 1 651 60 60 ARG HA H 4.507 0.010 1 652 60 60 ARG HB2 H 1.720 0.010 1 653 60 60 ARG HB3 H 1.720 0.010 1 654 60 60 ARG HG2 H 1.596 0.010 1 655 60 60 ARG HG3 H 1.596 0.010 1 656 60 60 ARG HD2 H 3.236 0.010 2 657 60 60 ARG HD3 H 2.902 0.010 2 658 60 60 ARG C C 178.429 0.200 1 659 60 60 ARG CA C 55.323 0.200 1 660 60 60 ARG CB C 29.089 0.200 1 661 60 60 ARG CD C 42.762 0.200 1 662 60 60 ARG N N 115.166 0.100 1 663 61 61 ASP H H 8.309 0.010 1 664 61 61 ASP HA H 4.214 0.010 1 665 61 61 ASP HB2 H 2.617 0.010 2 666 61 61 ASP HB3 H 2.607 0.010 2 667 61 61 ASP C C 176.880 0.200 1 668 61 61 ASP CA C 57.979 0.200 1 669 61 61 ASP CB C 41.514 0.200 1 670 61 61 ASP N N 119.389 0.100 1 671 62 62 GLN H H 8.611 0.010 1 672 62 62 GLN HA H 4.465 0.010 1 673 62 62 GLN HB2 H 2.276 0.010 2 674 62 62 GLN HB3 H 2.110 0.010 2 675 62 62 GLN HG2 H 2.528 0.010 2 676 62 62 GLN HG3 H 2.406 0.010 2 677 62 62 GLN HE21 H 7.702 0.010 1 678 62 62 GLN HE22 H 6.905 0.010 1 679 62 62 GLN C C 176.397 0.200 1 680 62 62 GLN CA C 56.350 0.200 1 681 62 62 GLN CB C 28.096 0.200 1 682 62 62 GLN CG C 33.820 0.200 1 683 62 62 GLN CD C 180.830 0.200 1 684 62 62 GLN N N 113.090 0.100 1 685 62 62 GLN NE2 N 112.441 0.100 1 686 63 63 GLU H H 7.885 0.010 1 687 63 63 GLU HA H 4.557 0.010 1 688 63 63 GLU HB2 H 2.236 0.010 1 689 63 63 GLU HB3 H 2.236 0.010 1 690 63 63 GLU HG2 H 2.392 0.010 1 691 63 63 GLU HG3 H 2.392 0.010 1 692 63 63 GLU C C 176.236 0.200 1 693 63 63 GLU CA C 55.369 0.200 1 694 63 63 GLU CB C 31.040 0.200 1 695 63 63 GLU CG C 37.306 0.200 1 696 63 63 GLU N N 119.851 0.100 1 697 64 64 THR H H 8.368 0.010 1 698 64 64 THR HA H 4.988 0.010 1 699 64 64 THR HB H 4.690 0.010 1 700 64 64 THR HG2 H 1.279 0.010 1 701 64 64 THR C C 178.372 0.200 1 702 64 64 THR CA C 59.940 0.200 1 703 64 64 THR CB C 71.802 0.200 1 704 64 64 THR CG2 C 21.781 0.200 1 705 64 64 THR N N 108.125 0.100 1 706 65 65 LEU H H 8.679 0.010 1 707 65 65 LEU HA H 3.943 0.010 1 708 65 65 LEU HB2 H 2.081 0.010 2 709 65 65 LEU HB3 H 1.234 0.010 2 710 65 65 LEU HG H 1.715 0.010 1 711 65 65 LEU HD1 H 0.736 0.010 2 712 65 65 LEU HD2 H 0.475 0.010 2 713 65 65 LEU C C 180.730 0.200 1 714 65 65 LEU CA C 58.964 0.200 1 715 65 65 LEU CB C 39.337 0.200 1 716 65 65 LEU CG C 27.717 0.200 1 717 65 65 LEU CD1 C 25.612 0.200 2 718 65 65 LEU CD2 C 22.873 0.200 2 719 65 65 LEU N N 122.800 0.100 1 720 66 66 HIS H H 9.432 0.010 1 721 66 66 HIS HA H 4.392 0.010 1 722 66 66 HIS HB2 H 3.116 0.010 2 723 66 66 HIS HB3 H 2.962 0.010 2 724 66 66 HIS HD2 H 6.977 0.010 1 725 66 66 HIS HE1 H 7.650 0.010 1 726 66 66 HIS C C 179.970 0.200 1 727 66 66 HIS CA C 60.281 0.200 1 728 66 66 HIS CB C 30.891 0.200 1 729 66 66 HIS CD2 C 119.249 0.200 1 730 66 66 HIS CE1 C 138.625 0.200 1 731 66 66 HIS N N 121.587 0.100 1 732 67 67 SER H H 8.211 0.010 1 733 67 67 SER HA H 4.226 0.010 1 734 67 67 SER HB2 H 4.072 0.010 2 735 67 67 SER HB3 H 3.938 0.010 2 736 67 67 SER C C 175.051 0.200 1 737 67 67 SER CA C 61.625 0.200 1 738 67 67 SER CB C 62.901 0.200 1 739 67 67 SER N N 117.711 0.100 1 740 68 68 HIS H H 7.607 0.010 1 741 68 68 HIS HA H 4.658 0.010 1 742 68 68 HIS HB2 H 3.515 0.010 2 743 68 68 HIS HB3 H 2.795 0.010 2 744 68 68 HIS HD2 H 7.165 0.010 1 745 68 68 HIS HE1 H 8.269 0.010 1 746 68 68 HIS C C 174.308 0.200 1 747 68 68 HIS CA C 56.928 0.200 1 748 68 68 HIS CB C 30.638 0.200 1 749 68 68 HIS CD2 C 119.601 0.200 1 750 68 68 HIS CE1 C 136.284 0.200 1 751 68 68 HIS N N 119.139 0.100 1 752 69 69 GLY H H 7.894 0.010 1 753 69 69 GLY HA2 H 4.220 0.010 2 754 69 69 GLY HA3 H 3.521 0.010 2 755 69 69 GLY C C 173.849 0.200 1 756 69 69 GLY CA C 45.692 0.200 1 757 69 69 GLY N N 106.147 0.100 1 758 70 70 VAL H H 7.384 0.010 1 759 70 70 VAL HA H 3.980 0.010 1 760 70 70 VAL HB H 1.707 0.010 1 761 70 70 VAL HG1 H 0.820 0.010 2 762 70 70 VAL HG2 H 0.782 0.010 2 763 70 70 VAL C C 174.721 0.200 1 764 70 70 VAL CA C 63.533 0.200 1 765 70 70 VAL CB C 30.386 0.200 1 766 70 70 VAL CG1 C 21.787 0.200 2 767 70 70 VAL CG2 C 21.989 0.200 2 768 70 70 VAL N N 121.814 0.100 1 769 71 71 ARG H H 9.319 0.010 1 770 71 71 ARG HA H 4.575 0.010 1 771 71 71 ARG HB2 H 1.819 0.010 1 772 71 71 ARG HB3 H 1.819 0.010 1 773 71 71 ARG HG2 H 1.555 0.010 2 774 71 71 ARG HG3 H 1.382 0.010 2 775 71 71 ARG HD2 H 3.068 0.010 1 776 71 71 ARG HD3 H 3.068 0.010 1 777 71 71 ARG C C 175.249 0.200 1 778 71 71 ARG CA C 56.102 0.200 1 779 71 71 ARG CB C 35.020 0.200 1 780 71 71 ARG CG C 26.829 0.200 1 781 71 71 ARG CD C 43.401 0.200 1 782 71 71 ARG N N 123.713 0.100 1 783 72 72 GLN H H 8.935 0.010 1 784 72 72 GLN HA H 4.832 0.010 1 785 72 72 GLN HB2 H 2.291 0.010 1 786 72 72 GLN HB3 H 2.291 0.010 1 787 72 72 GLN HG2 H 2.476 0.010 2 788 72 72 GLN HG3 H 2.061 0.010 2 789 72 72 GLN HE21 H 7.893 0.010 1 790 72 72 GLN HE22 H 6.813 0.010 1 791 72 72 GLN C C 173.470 0.200 1 792 72 72 GLN CA C 54.329 0.200 1 793 72 72 GLN CB C 32.503 0.200 1 794 72 72 GLN CG C 32.499 0.200 1 795 72 72 GLN CD C 181.095 0.200 1 796 72 72 GLN N N 119.592 0.100 1 797 72 72 GLN NE2 N 112.626 0.100 1 798 73 73 ASN H H 8.744 0.010 1 799 73 73 ASN HA H 4.862 0.010 1 800 73 73 ASN HB2 H 2.877 0.010 2 801 73 73 ASN HB3 H 2.795 0.010 2 802 73 73 ASN HD21 H 7.117 0.010 1 803 73 73 ASN HD22 H 7.763 0.010 1 804 73 73 ASN C C 177.428 0.200 1 805 73 73 ASN CA C 54.541 0.200 1 806 73 73 ASN CB C 38.640 0.200 1 807 73 73 ASN CG C 175.908 0.200 1 808 73 73 ASN N N 118.123 0.100 1 809 73 73 ASN ND2 N 113.514 0.100 1 810 74 74 GLY H H 9.779 0.010 1 811 74 74 GLY HA2 H 4.561 0.010 2 812 74 74 GLY HA3 H 3.789 0.010 2 813 74 74 GLY C C 174.666 0.200 1 814 74 74 GLY CA C 45.472 0.200 1 815 74 74 GLY N N 111.694 0.100 1 816 75 75 ASP H H 7.923 0.010 1 817 75 75 ASP HA H 4.884 0.010 1 818 75 75 ASP HB2 H 2.968 0.010 2 819 75 75 ASP HB3 H 2.769 0.010 2 820 75 75 ASP C C 173.996 0.200 1 821 75 75 ASP CA C 56.140 0.200 1 822 75 75 ASP CB C 41.715 0.200 1 823 75 75 ASP N N 122.267 0.100 1 824 76 76 SER H H 8.229 0.010 1 825 76 76 SER HA H 5.922 0.010 1 826 76 76 SER HB2 H 3.790 0.010 1 827 76 76 SER HB3 H 3.790 0.010 1 828 76 76 SER C C 174.149 0.200 1 829 76 76 SER CA C 57.643 0.200 1 830 76 76 SER CB C 67.833 0.200 1 831 76 76 SER N N 111.974 0.100 1 832 77 77 ALA H H 8.672 0.010 1 833 77 77 ALA HA H 4.801 0.010 1 834 77 77 ALA HB H 1.567 0.010 1 835 77 77 ALA C C 173.571 0.200 1 836 77 77 ALA CA C 51.411 0.200 1 837 77 77 ALA CB C 24.258 0.200 1 838 77 77 ALA N N 121.293 0.100 1 839 78 78 TYR H H 8.521 0.010 1 840 78 78 TYR HA H 4.735 0.010 1 841 78 78 TYR HB2 H 3.078 0.010 2 842 78 78 TYR HB3 H 2.874 0.010 2 843 78 78 TYR HD1 H 7.081 0.010 3 844 78 78 TYR HD2 H 7.081 0.010 3 845 78 78 TYR HE1 H 6.794 0.010 3 846 78 78 TYR HE2 H 6.794 0.010 3 847 78 78 TYR C C 172.382 0.200 1 848 78 78 TYR CA C 57.602 0.200 1 849 78 78 TYR CB C 41.018 0.200 1 850 78 78 TYR CD1 C 133.155 0.200 3 851 78 78 TYR CD2 C 133.155 0.200 3 852 78 78 TYR CE1 C 117.490 0.200 3 853 78 78 TYR CE2 C 117.490 0.200 3 854 78 78 TYR N N 119.415 0.100 1 855 79 79 LEU H H 8.218 0.010 1 856 79 79 LEU HA H 4.030 0.010 1 857 79 79 LEU HB2 H 0.687 0.010 2 858 79 79 LEU HB3 H -0.780 0.010 2 859 79 79 LEU HG H 0.537 0.010 1 860 79 79 LEU HD1 H 0.284 0.010 2 861 79 79 LEU HD2 H -0.417 0.010 2 862 79 79 LEU C C 173.140 0.200 1 863 79 79 LEU CA C 52.541 0.200 1 864 79 79 LEU CB C 42.280 0.200 1 865 79 79 LEU CG C 26.425 0.200 1 866 79 79 LEU CD1 C 25.165 0.200 2 867 79 79 LEU CD2 C 20.865 0.200 2 868 79 79 LEU N N 125.101 0.100 1 869 80 80 TYR H H 9.016 0.010 1 870 80 80 TYR HB2 H 2.900 0.010 2 871 80 80 TYR HB3 H 2.726 0.010 2 872 80 80 TYR HD1 H 7.046 0.010 3 873 80 80 TYR HD2 H 7.046 0.010 3 874 80 80 TYR HE1 H 6.667 0.010 3 875 80 80 TYR HE2 H 6.667 0.010 3 876 80 80 TYR CA C 56.561 0.200 1 877 80 80 TYR CB C 37.303 0.200 1 878 80 80 TYR CD1 C 133.642 0.200 3 879 80 80 TYR CD2 C 133.642 0.200 3 880 80 80 TYR CE1 C 117.988 0.200 3 881 80 80 TYR CE2 C 117.988 0.200 3 882 80 80 TYR N N 126.713 0.100 1 883 81 81 LEU HA H 4.982 0.010 1 884 81 81 LEU HB2 H 1.426 0.010 2 885 81 81 LEU HB3 H 1.154 0.010 2 886 81 81 LEU HG H 0.915 0.010 1 887 81 81 LEU HD1 H 0.130 0.010 2 888 81 81 LEU HD2 H -0.107 0.010 2 889 81 81 LEU CA C 52.500 0.200 1 890 81 81 LEU CB C 41.961 0.200 1 891 81 81 LEU CG C 26.129 0.200 1 892 81 81 LEU CD1 C 22.879 0.200 2 893 81 81 LEU CD2 C 24.262 0.200 2 894 82 82 LEU H H 8.898 0.010 1 895 82 82 LEU HA H 4.354 0.010 1 896 82 82 LEU HB2 H 1.628 0.010 2 897 82 82 LEU HB3 H 1.608 0.010 2 898 82 82 LEU HD1 H 0.889 0.010 2 899 82 82 LEU HD2 H 0.776 0.010 2 900 82 82 LEU C C 176.500 0.200 1 901 82 82 LEU CA C 53.904 0.200 1 902 82 82 LEU CB C 42.758 0.200 1 903 82 82 LEU CG C 27.393 0.200 1 904 82 82 LEU CD1 C 25.517 0.200 2 905 82 82 LEU CD2 C 22.200 0.200 2 906 82 82 LEU N N 124.459 0.100 1 907 83 83 SER H H 8.277 0.010 1 908 83 83 SER HA H 4.351 0.010 1 909 83 83 SER HB2 H 3.846 0.010 2 910 83 83 SER HB3 H 3.792 0.010 2 911 83 83 SER C C 174.662 0.200 1 912 83 83 SER CA C 58.099 0.200 1 913 83 83 SER CB C 64.197 0.200 1 914 83 83 SER N N 113.203 0.100 1 915 84 84 ALA H H 8.494 0.010 1 916 84 84 ALA HA H 4.290 0.010 1 917 84 84 ALA HB H 1.393 0.010 1 918 84 84 ALA C C 177.502 0.200 1 919 84 84 ALA CA C 52.550 0.200 1 920 84 84 ALA CB C 19.386 0.200 1 921 84 84 ALA N N 126.171 0.100 1 922 85 85 ARG H H 8.338 0.010 1 923 85 85 ARG HA H 4.269 0.010 1 924 85 85 ARG HB2 H 1.801 0.010 2 925 85 85 ARG HB3 H 1.748 0.010 2 926 85 85 ARG HG2 H 1.643 0.010 2 927 85 85 ARG HG3 H 1.601 0.010 2 928 85 85 ARG HD2 H 3.280 0.010 2 929 85 85 ARG HD3 H 3.173 0.010 2 930 85 85 ARG HE H 7.823 0.010 1 931 85 85 ARG C C 175.930 0.200 1 932 85 85 ARG CA C 56.146 0.200 1 933 85 85 ARG CB C 30.844 0.200 1 934 85 85 ARG CG C 27.153 0.200 1 935 85 85 ARG CD C 43.499 0.200 1 936 85 85 ARG N N 119.720 0.100 1 937 85 85 ARG NE N 84.813 0.100 1 938 86 86 ASN H H 8.514 0.010 1 939 86 86 ASN HA H 4.784 0.010 1 940 86 86 ASN HB2 H 2.807 0.010 2 941 86 86 ASN HB3 H 2.893 0.010 2 942 86 86 ASN HD21 H 7.647 0.010 1 943 86 86 ASN HD22 H 6.945 0.010 1 944 86 86 ASN C C 175.451 0.200 1 945 86 86 ASN CA C 53.418 0.200 1 946 86 86 ASN CB C 38.821 0.200 1 947 86 86 ASN CG C 177.084 0.200 1 948 86 86 ASN N N 119.902 0.100 1 949 86 86 ASN ND2 N 112.668 0.100 1 950 87 87 THR H H 8.131 0.010 1 951 87 87 THR HA H 4.306 0.010 1 952 87 87 THR HB H 4.292 0.010 1 953 87 87 THR HG2 H 1.182 0.010 1 954 87 87 THR C C 174.492 0.200 1 955 87 87 THR CA C 62.025 0.200 1 956 87 87 THR CB C 69.679 0.200 1 957 87 87 THR CG2 C 21.616 0.200 1 958 87 87 THR N N 114.204 0.100 1 959 88 88 SER H H 8.310 0.010 1 960 88 88 SER HA H 4.498 0.010 1 961 88 88 SER HB2 H 3.900 0.010 1 962 88 88 SER HB3 H 3.900 0.010 1 963 88 88 SER C C 174.238 0.200 1 964 88 88 SER CA C 58.503 0.200 1 965 88 88 SER CB C 63.837 0.200 1 966 88 88 SER N N 117.855 0.100 1 967 89 89 LEU H H 8.266 0.010 1 968 89 89 LEU HA H 4.376 0.010 1 969 89 89 LEU HB2 H 1.621 0.010 1 970 89 89 LEU HB3 H 1.621 0.010 1 971 89 89 LEU HG H 1.595 0.010 1 972 89 89 LEU HD1 H 0.911 0.010 2 973 89 89 LEU HD2 H 0.847 0.010 2 974 89 89 LEU C C 176.159 0.200 1 975 89 89 LEU CA C 55.251 0.200 1 976 89 89 LEU CB C 42.462 0.200 1 977 89 89 LEU CG C 27.071 0.200 1 978 89 89 LEU CD1 C 25.298 0.200 2 979 89 89 LEU CD2 C 23.446 0.200 2 980 89 89 LEU N N 124.161 0.100 1 981 90 90 ASN H H 7.917 0.010 1 982 90 90 ASN HA H 4.451 0.010 1 983 90 90 ASN HB2 H 2.659 0.010 2 984 90 90 ASN HB3 H 2.762 0.010 2 985 90 90 ASN HD21 H 7.487 0.010 1 986 90 90 ASN HD22 H 6.797 0.010 1 987 90 90 ASN C C 179.348 0.200 1 988 90 90 ASN CA C 54.751 0.200 1 989 90 90 ASN CB C 40.499 0.200 1 990 90 90 ASN CG C 178.265 0.200 1 991 90 90 ASN N N 124.033 0.100 1 992 90 90 ASN ND2 N 112.648 0.100 1 stop_ save_