data_17824 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Rbx1 ; _BMRB_accession_number 17824 _BMRB_flat_file_name bmr17824.str _Entry_type original _Submission_date 2011-08-02 _Accession_date 2011-08-02 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Cullin-free Rbx1' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Spratt Donald E. . 2 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" 387 "13C chemical shifts" 321 "15N chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-20 update BMRB 'update entry citation' 2012-03-26 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Selective recruitment of an E2~ubiquitin complex by an E3 ubiquitin ligase.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22433864 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Spratt Donald E. . 2 Wu Kenneth . . 3 Kovacev Jordan . . 4 Pan Zhen-Qiang . . 5 Shaw Gary S. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 287 _Journal_issue 21 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 17374 _Page_last 17385 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Rbx1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Rbx1 $Rbx1 'ZINC ION_1' $ZN 'ZINC ION_2' $ZN 'ZINC ION_3' $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_Rbx1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Rbx1 _Molecular_mass 11159.5 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 100 _Mol_residue_sequence ; GGGGTNSGAGKKRFEVKKSN ASAQSAWDIVVDNCAICRNH IMDLCIECQANQASATSEEC TVAWGVCNHAFHFHCISRWL KTRQVCPLDNREWEFQKYGH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 9 GLY 2 10 GLY 3 11 GLY 4 12 GLY 5 13 THR 6 14 ASN 7 15 SER 8 16 GLY 9 17 ALA 10 18 GLY 11 19 LYS 12 20 LYS 13 21 ARG 14 22 PHE 15 23 GLU 16 24 VAL 17 25 LYS 18 26 LYS 19 27 SER 20 28 ASN 21 29 ALA 22 30 SER 23 31 ALA 24 32 GLN 25 33 SER 26 34 ALA 27 35 TRP 28 36 ASP 29 37 ILE 30 38 VAL 31 39 VAL 32 40 ASP 33 41 ASN 34 42 CYS 35 43 ALA 36 44 ILE 37 45 CYS 38 46 ARG 39 47 ASN 40 48 HIS 41 49 ILE 42 50 MET 43 51 ASP 44 52 LEU 45 53 CYS 46 54 ILE 47 55 GLU 48 56 CYS 49 57 GLN 50 58 ALA 51 59 ASN 52 60 GLN 53 61 ALA 54 62 SER 55 63 ALA 56 64 THR 57 65 SER 58 66 GLU 59 67 GLU 60 68 CYS 61 69 THR 62 70 VAL 63 71 ALA 64 72 TRP 65 73 GLY 66 74 VAL 67 75 CYS 68 76 ASN 69 77 HIS 70 78 ALA 71 79 PHE 72 80 HIS 73 81 PHE 74 82 HIS 75 83 CYS 76 84 ILE 77 85 SER 78 86 ARG 79 87 TRP 80 88 LEU 81 89 LYS 82 90 THR 83 91 ARG 84 92 GLN 85 93 VAL 86 94 CYS 87 95 PRO 88 96 LEU 89 97 ASP 90 98 ASN 91 99 ARG 92 100 GLU 93 101 TRP 94 102 GLU 95 103 PHE 96 104 GLN 97 105 LYS 98 106 TYR 99 107 GLY 100 108 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 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 2LGV Rbx1 100.00 100 100.00 100.00 3.19e-67 GB EAW60402 "ring-box 1, isoform CRA_a [Homo sapiens]" 59.00 59 100.00 100.00 5.97e-36 GB EKC33263 "RING-box protein 1 [Crassostrea gigas]" 73.00 79 98.63 100.00 2.52e-46 GB KFM64926 "RING-box protein 1, partial [Stegodyphus mimosarum]" 74.00 88 98.65 100.00 1.76e-47 GB KFP48973 "RING-box protein 1, partial [Cathartes aura]" 51.00 51 100.00 100.00 9.26e-29 GB KFQ68825 "RING-box protein 1, partial [Phaethon lepturus]" 51.00 51 100.00 100.00 9.26e-29 REF XP_004063570 "PREDICTED: E3 ubiquitin-protein ligase RBX1 [Gorilla gorilla gorilla]" 59.00 59 100.00 100.00 5.97e-36 REF XP_008474369 "PREDICTED: RING-box protein 1, partial [Diaphorina citri]" 70.00 71 97.14 97.14 2.95e-43 REF XP_010219658 "PREDICTED: E3 ubiquitin-protein ligase RBX1 [Tinamus guttatus]" 75.00 117 100.00 100.00 8.99e-49 REF XP_011232809 "PREDICTED: E3 ubiquitin-protein ligase RBX1 isoform X2 [Ailuropoda melanoleuca]" 57.00 113 98.25 98.25 4.12e-33 REF XP_011232810 "PREDICTED: E3 ubiquitin-protein ligase RBX1 isoform X2 [Ailuropoda melanoleuca]" 57.00 113 98.25 98.25 4.12e-33 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jun 15 12:20:01 2011 ; 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 $Rbx1 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 _Details $Rbx1 'recombinant technology' . . . BL21(DE3) RIL pET28a 'HisTEV-sRbx1 residues 12-108' $ZN 'purified from the natural source' . . . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 15N-sRbx1 loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 1 mM 'natural abundance' $Rbx1 700 uM '[U-98% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 15N/13C-sRbx1 loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 1 mM 'natural abundance' $Rbx1 700 uM '[U-98% 13C; U-98% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 15N/13C-sRbx1 loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 1 mM 'natural abundance' $Rbx1 700 uM '[U-98% 13C; U-98% 15N]' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 'Varian VnmrJ 2.2D' loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2009.015.15.35 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 5.0 Rev 2009.244.15.09' 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 '8.0.rc47 with Java 1.6.0_26' loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' 'chemical shift assignment' 'peak picking' 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 . 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 . 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 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_3 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_aromatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_3 save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HNCACB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNHA_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_2 save_ save_3D_C(CO)NH_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 7.5 . pH pressure 1 . atm 'ionic strength' 0.120 . M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HCCH-TOCSY' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HNHA' '3D C(CO)NH' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Rbx1 _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 35 27 TRP H H 7.831 0.010 1 2 35 27 TRP HA H 4.643 0.010 1 3 35 27 TRP HB2 H 3.153 0.010 2 4 35 27 TRP HB3 H 3.286 0.010 2 5 35 27 TRP HD1 H 7.313 0.010 1 6 35 27 TRP HE3 H 7.565 0.010 1 7 35 27 TRP HZ2 H 7.433 0.010 1 8 35 27 TRP HZ3 H 7.080 0.010 1 9 35 27 TRP HH2 H 7.157 0.010 1 10 35 27 TRP C C 175.833 0.200 1 11 35 27 TRP CA C 56.900 0.200 1 12 35 27 TRP CB C 29.375 0.200 1 13 35 27 TRP CD1 C 127.902 0.200 1 14 35 27 TRP CE3 C 120.824 0.200 1 15 35 27 TRP CZ2 C 114.626 0.200 1 16 35 27 TRP CZ3 C 120.957 0.200 1 17 35 27 TRP CH2 C 124.646 0.200 1 18 35 27 TRP N N 118.681 0.100 1 19 36 28 ASP H H 8.111 0.010 1 20 36 28 ASP HA H 4.574 0.010 1 21 36 28 ASP HB3 H 2.538 0.010 2 22 36 28 ASP C C 175.821 0.200 1 23 36 28 ASP CA C 54.622 0.200 1 24 36 28 ASP CB C 41.150 0.200 1 25 36 28 ASP N N 121.178 0.100 1 26 37 29 ILE H H 7.820 0.010 1 27 37 29 ILE HA H 4.156 0.010 1 28 37 29 ILE HB H 1.863 0.010 1 29 37 29 ILE HG12 H 1.153 0.010 2 30 37 29 ILE HG13 H 1.471 0.010 2 31 37 29 ILE HG2 H 0.908 0.010 1 32 37 29 ILE HD1 H 0.837 0.010 1 33 37 29 ILE C C 175.817 0.200 1 34 37 29 ILE CA C 61.638 0.200 1 35 37 29 ILE CB C 39.034 0.200 1 36 37 29 ILE CG1 C 27.500 0.200 1 37 37 29 ILE CG2 C 17.411 0.200 1 38 37 29 ILE CD1 C 13.097 0.200 1 39 37 29 ILE N N 120.177 0.100 1 40 38 30 VAL H H 8.203 0.010 1 41 38 30 VAL HA H 4.160 0.010 1 42 38 30 VAL HB H 0.931 0.010 1 43 38 30 VAL C C 176.102 0.200 1 44 38 30 VAL CA C 62.055 0.200 1 45 38 30 VAL CB C 32.764 0.200 1 46 38 30 VAL CG1 C 21.141 0.200 2 47 38 30 VAL N N 124.844 0.100 1 48 39 31 VAL H H 8.163 0.010 1 49 39 31 VAL HA H 4.138 0.010 1 50 39 31 VAL HB H 2.048 0.010 1 51 39 31 VAL HG1 H 0.930 0.010 2 52 39 31 VAL HG2 H 0.885 0.010 2 53 39 31 VAL C C 174.919 0.200 1 54 39 31 VAL CA C 62.605 0.200 1 55 39 31 VAL CB C 32.825 0.200 1 56 39 31 VAL CG1 C 21.197 0.200 2 57 39 31 VAL CG2 C 20.745 0.200 2 58 39 31 VAL N N 123.813 0.100 1 59 40 32 ASP H H 8.154 0.010 1 60 40 32 ASP HA H 4.468 0.010 1 61 40 32 ASP HB2 H 2.543 0.010 2 62 40 32 ASP HB3 H 2.546 0.010 2 63 40 32 ASP C C 174.408 0.200 1 64 40 32 ASP CA C 54.389 0.200 1 65 40 32 ASP CB C 41.155 0.200 1 66 40 32 ASP N N 122.074 0.100 1 67 41 33 ASN H H 7.901 0.010 1 68 41 33 ASN HA H 4.762 0.010 1 69 41 33 ASN HB2 H 2.211 0.010 2 70 41 33 ASN HB3 H 2.376 0.010 2 71 41 33 ASN C C 174.643 0.200 1 72 41 33 ASN CA C 52.326 0.200 1 73 41 33 ASN CB C 40.384 0.200 1 74 41 33 ASN N N 115.983 0.100 1 75 42 34 CYS H H 8.503 0.010 1 76 42 34 CYS HA H 4.286 0.010 1 77 42 34 CYS HB2 H 2.158 0.010 2 78 42 34 CYS HB3 H 3.520 0.010 2 79 42 34 CYS C C 176.756 0.200 1 80 42 34 CYS CA C 58.800 0.200 1 81 42 34 CYS CB C 30.773 0.200 1 82 42 34 CYS N N 123.612 0.100 1 83 43 35 ALA H H 9.493 0.010 1 84 43 35 ALA HA H 4.165 0.010 1 85 43 35 ALA HB H 1.489 0.010 1 86 43 35 ALA C C 177.706 0.200 1 87 43 35 ALA CA C 53.643 0.200 1 88 43 35 ALA CB C 19.411 0.200 1 89 43 35 ALA N N 132.181 0.100 1 90 44 36 ILE H H 7.956 0.010 1 91 44 36 ILE HA H 3.796 0.010 1 92 44 36 ILE HB H 1.633 0.010 1 93 44 36 ILE HG12 H 0.250 0.010 2 94 44 36 ILE HG13 H 1.090 0.010 2 95 44 36 ILE HG2 H 0.925 0.010 1 96 44 36 ILE HD1 H -0.128 0.010 1 97 44 36 ILE C C 176.208 0.200 1 98 44 36 ILE CA C 64.532 0.200 1 99 44 36 ILE CB C 39.092 0.200 1 100 44 36 ILE CG1 C 28.199 0.200 1 101 44 36 ILE CG2 C 16.673 0.200 1 102 44 36 ILE CD1 C 12.845 0.200 1 103 44 36 ILE N N 116.079 0.100 1 104 45 37 CYS H H 7.818 0.010 1 105 45 37 CYS HA H 5.024 0.010 1 106 45 37 CYS HB2 H 3.354 0.010 2 107 45 37 CYS HB3 H 3.356 0.010 2 108 45 37 CYS C C 175.747 0.200 1 109 45 37 CYS CA C 59.181 0.200 1 110 45 37 CYS CB C 32.878 0.200 1 111 45 37 CYS N N 116.456 0.100 1 112 46 38 ARG H H 8.511 0.010 1 113 46 38 ARG HA H 4.005 0.010 1 114 46 38 ARG HB2 H 2.093 0.010 2 115 46 38 ARG HB3 H 2.328 0.010 2 116 46 38 ARG HG2 H 1.463 0.010 2 117 46 38 ARG HG3 H 1.524 0.010 2 118 46 38 ARG HD3 H 3.146 0.010 2 119 46 38 ARG C C 175.539 0.200 1 120 46 38 ARG CA C 59.784 0.200 1 121 46 38 ARG CB C 26.594 0.200 1 122 46 38 ARG CG C 27.692 0.200 1 123 46 38 ARG CD C 43.145 0.200 1 124 46 38 ARG N N 117.125 0.100 1 125 47 39 ASN H H 8.720 0.010 1 126 47 39 ASN HA H 5.012 0.010 1 127 47 39 ASN HB2 H 2.920 0.010 2 128 47 39 ASN HB3 H 3.397 0.010 2 129 47 39 ASN C C 175.537 0.200 1 130 47 39 ASN CA C 49.022 0.200 1 131 47 39 ASN CB C 39.015 0.200 1 132 47 39 ASN N N 121.377 0.100 1 133 48 40 HIS H H 9.226 0.010 1 134 48 40 HIS HA H 4.499 0.010 1 135 48 40 HIS HB2 H 3.034 0.010 2 136 48 40 HIS HB3 H 3.152 0.010 2 137 48 40 HIS HD2 H 7.100 0.010 1 138 48 40 HIS HE1 H 7.753 0.010 1 139 48 40 HIS C C 177.722 0.200 1 140 48 40 HIS CA C 58.872 0.200 1 141 48 40 HIS CB C 30.720 0.200 1 142 48 40 HIS CD2 C 119.818 0.200 1 143 48 40 HIS CE1 C 138.206 0.200 1 144 48 40 HIS N N 122.235 0.100 1 145 49 41 ILE H H 7.991 0.010 1 146 49 41 ILE HA H 3.400 0.010 1 147 49 41 ILE HB H 1.170 0.010 1 148 49 41 ILE HG12 H 0.846 0.010 2 149 49 41 ILE HG13 H 1.116 0.010 2 150 49 41 ILE HG2 H 0.587 0.010 1 151 49 41 ILE HD1 H 0.204 0.010 1 152 49 41 ILE CA C 61.488 0.200 1 153 49 41 ILE CB C 38.971 0.200 1 154 49 41 ILE CG1 C 27.796 0.200 1 155 49 41 ILE CG2 C 18.722 0.200 1 156 49 41 ILE CD1 C 13.119 0.200 1 157 49 41 ILE N N 126.643 0.100 1 158 50 42 MET HA H 4.268 0.010 1 159 50 42 MET HB2 H 2.142 0.010 2 160 50 42 MET HB3 H 2.202 0.010 2 161 50 42 MET HG2 H 1.742 0.010 2 162 50 42 MET C C 177.236 0.200 1 163 50 42 MET CA C 54.795 0.200 1 164 50 42 MET CB C 31.357 0.200 1 165 50 42 MET CG C 33.047 0.200 1 166 51 43 ASP H H 7.854 0.010 1 167 51 43 ASP HA H 5.013 0.010 1 168 51 43 ASP HB2 H 2.811 0.010 2 169 51 43 ASP HB3 H 3.024 0.010 2 170 51 43 ASP C C 176.770 0.200 1 171 51 43 ASP CA C 50.103 0.200 1 172 51 43 ASP CB C 43.285 0.200 1 173 51 43 ASP N N 121.143 0.100 1 174 52 44 LEU H H 8.484 0.010 1 175 52 44 LEU HA H 4.346 0.010 1 176 52 44 LEU HB2 H 1.436 0.010 2 177 52 44 LEU HB3 H 1.576 0.010 2 178 52 44 LEU HG H 1.844 0.010 1 179 52 44 LEU HD1 H 0.864 0.010 2 180 52 44 LEU HD2 H 0.965 0.010 2 181 52 44 LEU C C 177.049 0.200 1 182 52 44 LEU CA C 55.431 0.200 1 183 52 44 LEU CB C 43.355 0.200 1 184 52 44 LEU CG C 26.945 0.200 1 185 52 44 LEU CD1 C 25.663 0.200 2 186 52 44 LEU CD2 C 23.389 0.200 2 187 52 44 LEU N N 119.501 0.100 1 188 53 45 CYS H H 8.151 0.010 1 189 53 45 CYS HA H 3.846 0.010 1 190 53 45 CYS HB2 H 2.111 0.010 2 191 53 45 CYS HB3 H 3.376 0.010 2 192 53 45 CYS C C 175.247 0.200 1 193 53 45 CYS CA C 57.831 0.200 1 194 53 45 CYS CB C 31.644 0.200 1 195 53 45 CYS N N 120.790 0.100 1 196 54 46 ILE H H 6.626 0.010 1 197 54 46 ILE HA H 3.935 0.010 1 198 54 46 ILE HB H 1.810 0.010 1 199 54 46 ILE HG12 H 1.265 0.010 2 200 54 46 ILE HG13 H 1.557 0.010 2 201 54 46 ILE HG2 H 1.044 0.010 1 202 54 46 ILE HD1 H 0.996 0.010 1 203 54 46 ILE C C 176.615 0.200 1 204 54 46 ILE CA C 63.906 0.200 1 205 54 46 ILE CB C 39.034 0.200 1 206 54 46 ILE CG1 C 27.641 0.200 1 207 54 46 ILE CG2 C 18.303 0.200 1 208 54 46 ILE CD1 C 14.129 0.200 1 209 54 46 ILE N N 116.790 0.100 1 210 55 47 GLU H H 7.642 0.010 1 211 55 47 GLU HA H 4.154 0.010 1 212 55 47 GLU HB2 H 1.969 0.010 2 213 55 47 GLU HB3 H 2.033 0.010 2 214 55 47 GLU HG2 H 2.143 0.010 2 215 55 47 GLU HG3 H 2.257 0.010 2 216 55 47 GLU C C 179.075 0.200 1 217 55 47 GLU CA C 59.781 0.200 1 218 55 47 GLU CB C 30.464 0.200 1 219 55 47 GLU CG C 36.835 0.200 1 220 55 47 GLU N N 123.451 0.100 1 221 56 48 CYS H H 8.676 0.010 1 222 56 48 CYS HA H 3.988 0.010 1 223 56 48 CYS HB2 H 2.923 0.010 2 224 56 48 CYS HB3 H 2.973 0.010 2 225 56 48 CYS C C 178.290 0.200 1 226 56 48 CYS CA C 64.978 0.200 1 227 56 48 CYS CB C 29.652 0.200 1 228 56 48 CYS N N 124.445 0.100 1 229 57 49 GLN H H 8.419 0.010 1 230 57 49 GLN HA H 3.892 0.010 1 231 57 49 GLN HB2 H 1.938 0.010 2 232 57 49 GLN HB3 H 2.022 0.010 2 233 57 49 GLN HG2 H 2.254 0.010 2 234 57 49 GLN HG3 H 2.368 0.010 2 235 57 49 GLN C C 177.428 0.200 1 236 57 49 GLN CA C 58.872 0.200 1 237 57 49 GLN CB C 28.828 0.200 1 238 57 49 GLN CG C 34.024 0.200 1 239 57 49 GLN N N 117.736 0.100 1 240 58 50 ALA H H 7.335 0.010 1 241 58 50 ALA HA H 4.277 0.010 1 242 58 50 ALA HB H 1.487 0.010 1 243 58 50 ALA C C 178.087 0.200 1 244 58 50 ALA CA C 53.522 0.200 1 245 58 50 ALA CB C 19.017 0.200 1 246 58 50 ALA N N 119.578 0.100 1 247 59 51 ASN H H 7.617 0.010 1 248 59 51 ASN HA H 4.818 0.010 1 249 59 51 ASN HB2 H 2.710 0.010 2 250 59 51 ASN HB3 H 2.917 0.010 2 251 59 51 ASN HD21 H 7.634 0.010 2 252 59 51 ASN HD22 H 6.916 0.010 2 253 59 51 ASN C C 175.372 0.200 1 254 59 51 ASN CA C 52.658 0.200 1 255 59 51 ASN CB C 39.109 0.200 1 256 59 51 ASN N N 116.209 0.100 1 257 59 51 ASN ND2 N 113.293 0.100 1 258 60 52 GLN H H 8.116 0.010 1 259 60 52 GLN HA H 4.212 0.010 1 260 60 52 GLN HB2 H 2.087 0.010 2 261 60 52 GLN HB3 H 2.200 0.010 2 262 60 52 GLN HG2 H 2.396 0.010 2 263 60 52 GLN HG3 H 2.422 0.010 2 264 60 52 GLN C C 176.218 0.200 1 265 60 52 GLN CA C 57.310 0.200 1 266 60 52 GLN CB C 28.650 0.200 1 267 60 52 GLN CG C 33.954 0.200 1 268 60 52 GLN N N 120.078 0.100 1 269 61 53 ALA H H 8.345 0.010 1 270 61 53 ALA HA H 4.318 0.010 1 271 61 53 ALA HB H 1.438 0.010 1 272 61 53 ALA C C 177.964 0.200 1 273 61 53 ALA CA C 53.440 0.200 1 274 61 53 ALA CB C 18.652 0.200 1 275 61 53 ALA N N 122.298 0.100 1 276 62 54 SER H H 8.011 0.010 1 277 62 54 SER HA H 4.454 0.010 1 278 62 54 SER C C 174.747 0.200 1 279 62 54 SER CA C 58.197 0.200 1 280 62 54 SER CB C 63.906 0.200 1 281 62 54 SER N N 113.232 0.100 1 282 63 55 ALA H H 8.323 0.010 1 283 63 55 ALA HA H 4.183 0.010 1 284 63 55 ALA HB H 1.181 0.010 1 285 63 55 ALA C C 178.091 0.200 1 286 63 55 ALA CA C 53.006 0.200 1 287 63 55 ALA CB C 18.756 0.200 1 288 63 55 ALA N N 125.573 0.100 1 289 64 56 THR H H 8.071 0.010 1 290 64 56 THR HA H 4.495 0.010 1 291 64 56 THR HB H 4.379 0.010 1 292 64 56 THR HG2 H 1.240 0.010 1 293 64 56 THR C C 175.346 0.200 1 294 64 56 THR CA C 61.903 0.200 1 295 64 56 THR CB C 69.903 0.200 1 296 64 56 THR CG2 C 21.789 0.200 1 297 64 56 THR N N 111.006 0.100 1 298 65 57 SER H H 8.328 0.010 1 299 65 57 SER HA H 4.524 0.010 1 300 65 57 SER HB2 H 3.882 0.010 2 301 65 57 SER HB3 H 3.964 0.010 2 302 65 57 SER C C 175.131 0.200 1 303 65 57 SER CA C 59.795 0.200 1 304 65 57 SER CB C 63.833 0.200 1 305 65 57 SER N N 118.037 0.100 1 306 66 58 GLU H H 8.368 0.010 1 307 66 58 GLU HA H 4.314 0.010 1 308 66 58 GLU C C 176.394 0.200 1 309 66 58 GLU CA C 56.995 0.200 1 310 66 58 GLU CB C 30.310 0.200 1 311 66 58 GLU CG C 36.459 0.200 1 312 66 58 GLU N N 121.505 0.100 1 313 67 59 GLU H H 8.074 0.010 1 314 67 59 GLU HA H 4.291 0.010 1 315 67 59 GLU C C 175.079 0.200 1 316 67 59 GLU CA C 56.480 0.200 1 317 67 59 GLU CB C 29.931 0.200 1 318 67 59 GLU CG C 36.579 0.200 1 319 67 59 GLU N N 119.409 0.100 1 320 68 60 CYS H H 8.340 0.010 1 321 68 60 CYS HA H 4.288 0.010 1 322 68 60 CYS HB2 H 3.211 0.010 2 323 68 60 CYS HB3 H 3.310 0.010 2 324 68 60 CYS C C 174.423 0.200 1 325 68 60 CYS CA C 59.809 0.200 1 326 68 60 CYS CB C 28.670 0.200 1 327 68 60 CYS N N 126.937 0.100 1 328 69 61 THR H H 7.497 0.010 1 329 69 61 THR HA H 4.891 0.010 1 330 69 61 THR HB H 4.399 0.010 1 331 69 61 THR HG2 H 1.145 0.010 1 332 69 61 THR C C 175.561 0.200 1 333 69 61 THR CA C 60.817 0.200 1 334 69 61 THR CB C 71.654 0.200 1 335 69 61 THR CG2 C 21.457 0.200 1 336 69 61 THR N N 116.442 0.100 1 337 70 62 VAL H H 8.862 0.010 1 338 70 62 VAL HA H 4.335 0.010 1 339 70 62 VAL HB H 1.897 0.010 1 340 70 62 VAL HG1 H 0.915 0.010 2 341 70 62 VAL HG2 H 0.387 0.010 2 342 70 62 VAL C C 174.368 0.200 1 343 70 62 VAL CA C 62.942 0.200 1 344 70 62 VAL CB C 33.897 0.200 1 345 70 62 VAL CG1 C 23.399 0.200 2 346 70 62 VAL CG2 C 21.468 0.200 2 347 70 62 VAL N N 123.637 0.100 1 348 71 63 ALA H H 9.247 0.010 1 349 71 63 ALA HA H 5.286 0.010 1 350 71 63 ALA HB H 1.904 0.010 1 351 71 63 ALA C C 174.520 0.200 1 352 71 63 ALA CA C 50.772 0.200 1 353 71 63 ALA CB C 23.975 0.200 1 354 71 63 ALA N N 128.540 0.100 1 355 72 64 TRP H H 9.065 0.010 1 356 72 64 TRP HA H 5.420 0.010 1 357 72 64 TRP HB2 H 3.057 0.010 2 358 72 64 TRP HB3 H 3.212 0.010 2 359 72 64 TRP HD1 H 7.117 0.010 1 360 72 64 TRP HE1 H 9.983 0.010 1 361 72 64 TRP HE3 H 7.335 0.010 1 362 72 64 TRP HZ2 H 7.245 0.010 1 363 72 64 TRP HZ3 H 6.967 0.010 1 364 72 64 TRP HH2 H 7.098 0.010 1 365 72 64 TRP C C 177.182 0.200 1 366 72 64 TRP CA C 56.763 0.200 1 367 72 64 TRP CB C 32.630 0.200 1 368 72 64 TRP CD1 C 126.471 0.200 1 369 72 64 TRP CE3 C 120.429 0.200 1 370 72 64 TRP CZ2 C 114.349 0.200 1 371 72 64 TRP CZ3 C 122.410 0.200 1 372 72 64 TRP CH2 C 122.111 0.200 1 373 72 64 TRP N N 120.167 0.100 1 374 72 64 TRP NE1 N 129.324 0.100 1 375 73 65 GLY H H 9.128 0.010 1 376 73 65 GLY HA2 H 2.985 0.010 2 377 73 65 GLY HA3 H 4.306 0.010 2 378 73 65 GLY C C 177.914 0.200 1 379 73 65 GLY CA C 44.167 0.200 1 380 73 65 GLY N N 110.755 0.100 1 381 74 66 VAL H H 8.299 0.010 1 382 74 66 VAL HA H 3.836 0.010 1 383 74 66 VAL HB H 2.032 0.010 1 384 74 66 VAL HG1 H 0.844 0.010 2 385 74 66 VAL C C 176.014 0.200 1 386 74 66 VAL CA C 64.993 0.200 1 387 74 66 VAL CB C 31.720 0.200 1 388 74 66 VAL CG1 C 21.434 0.200 2 389 74 66 VAL CG2 C 21.007 0.200 2 390 74 66 VAL N N 122.747 0.100 1 391 75 67 CYS H H 7.567 0.010 1 392 75 67 CYS HA H 4.295 0.010 1 393 75 67 CYS HB2 H 2.743 0.010 2 394 75 67 CYS HB3 H 3.193 0.010 2 395 75 67 CYS C C 174.359 0.200 1 396 75 67 CYS CA C 58.217 0.200 1 397 75 67 CYS CB C 29.701 0.200 1 398 75 67 CYS N N 116.720 0.100 1 399 76 68 ASN H H 8.060 0.010 1 400 76 68 ASN HA H 4.434 0.010 1 401 76 68 ASN HB2 H 2.972 0.010 2 402 76 68 ASN HB3 H 3.038 0.010 2 403 76 68 ASN C C 173.726 0.200 1 404 76 68 ASN CA C 55.652 0.200 1 405 76 68 ASN CB C 36.948 0.200 1 406 76 68 ASN N N 114.522 0.100 1 407 77 69 HIS H H 7.797 0.010 1 408 77 69 HIS HA H 4.717 0.010 1 409 77 69 HIS HB2 H 2.701 0.010 2 410 77 69 HIS HB3 H 3.204 0.010 2 411 77 69 HIS HD2 H 7.204 0.010 1 412 77 69 HIS HE1 H 7.992 0.010 1 413 77 69 HIS C C 172.650 0.200 1 414 77 69 HIS CA C 57.826 0.200 1 415 77 69 HIS CB C 32.889 0.200 1 416 77 69 HIS CD2 C 118.577 0.200 1 417 77 69 HIS CE1 C 137.891 0.200 1 418 77 69 HIS N N 117.754 0.100 1 419 78 70 ALA H H 7.811 0.010 1 420 78 70 ALA HA H 4.949 0.010 1 421 78 70 ALA HB H -0.235 0.010 1 422 78 70 ALA C C 174.873 0.200 1 423 78 70 ALA CA C 49.529 0.200 1 424 78 70 ALA CB C 20.077 0.200 1 425 78 70 ALA N N 122.889 0.100 1 426 79 71 PHE H H 8.377 0.010 1 427 79 71 PHE HA H 4.699 0.010 1 428 79 71 PHE HB2 H 2.044 0.010 2 429 79 71 PHE HB3 H 3.451 0.010 2 430 79 71 PHE HD1 H 7.117 0.010 3 431 79 71 PHE HD2 H 7.117 0.010 3 432 79 71 PHE HE1 H 6.935 0.010 3 433 79 71 PHE HE2 H 6.935 0.010 3 434 79 71 PHE C C 176.138 0.200 1 435 79 71 PHE CA C 55.349 0.200 1 436 79 71 PHE CB C 45.586 0.200 1 437 79 71 PHE CD1 C 132.401 0.200 3 438 79 71 PHE CD2 C 132.401 0.200 3 439 79 71 PHE CE1 C 129.215 0.200 3 440 79 71 PHE CE2 C 129.215 0.200 3 441 79 71 PHE N N 113.618 0.100 1 442 80 72 HIS H H 8.429 0.010 1 443 80 72 HIS HA H 4.829 0.010 1 444 80 72 HIS HB2 H 3.991 0.010 2 445 80 72 HIS HB3 H 4.258 0.010 2 446 80 72 HIS HD2 H 7.332 0.010 1 447 80 72 HIS HE1 H 7.681 0.010 1 448 80 72 HIS C C 177.268 0.200 1 449 80 72 HIS CA C 60.949 0.200 1 450 80 72 HIS CB C 29.735 0.200 1 451 80 72 HIS CD2 C 119.576 0.200 1 452 80 72 HIS CE1 C 138.920 0.200 1 453 80 72 HIS N N 118.823 0.100 1 454 81 73 PHE H H 9.881 0.010 1 455 81 73 PHE HA H 4.339 0.010 1 456 81 73 PHE HB2 H 2.949 0.010 2 457 81 73 PHE HB3 H 3.138 0.010 2 458 81 73 PHE HD1 H 7.130 0.010 3 459 81 73 PHE HD2 H 7.130 0.010 3 460 81 73 PHE C C 178.911 0.200 1 461 81 73 PHE CA C 61.838 0.200 1 462 81 73 PHE CB C 39.056 0.200 1 463 81 73 PHE CD1 C 131.010 0.200 3 464 81 73 PHE CD2 C 131.010 0.200 3 465 81 73 PHE N N 129.040 0.100 1 466 82 74 HIS H H 10.457 0.010 1 467 82 74 HIS HA H 4.286 0.010 1 468 82 74 HIS HB2 H 3.346 0.010 2 469 82 74 HIS HB3 H 3.721 0.010 2 470 82 74 HIS HD2 H 7.318 0.010 1 471 82 74 HIS HE1 H 7.070 0.010 1 472 82 74 HIS C C 177.694 0.200 1 473 82 74 HIS CA C 58.904 0.200 1 474 82 74 HIS CB C 32.833 0.200 1 475 82 74 HIS CD2 C 116.794 0.200 1 476 82 74 HIS CE1 C 137.336 0.200 1 477 82 74 HIS N N 120.611 0.100 1 478 83 75 CYS H H 6.933 0.010 1 479 83 75 CYS HA H 4.154 0.010 1 480 83 75 CYS HB2 H 2.935 0.010 2 481 83 75 CYS HB3 H 3.150 0.010 2 482 83 75 CYS C C 177.768 0.200 1 483 83 75 CYS CA C 62.968 0.200 1 484 83 75 CYS CB C 28.904 0.200 1 485 83 75 CYS N N 117.628 0.100 1 486 84 76 ILE H H 8.290 0.010 1 487 84 76 ILE HA H 3.842 0.010 1 488 84 76 ILE HB H 1.025 0.010 1 489 84 76 ILE HG12 H -0.368 0.010 2 490 84 76 ILE HG13 H 0.262 0.010 2 491 84 76 ILE HG2 H 1.056 0.010 1 492 84 76 ILE HD1 H -0.593 0.010 1 493 84 76 ILE C C 175.705 0.200 1 494 84 76 ILE CA C 59.877 0.200 1 495 84 76 ILE CB C 38.077 0.200 1 496 84 76 ILE CG1 C 27.857 0.200 1 497 84 76 ILE CG2 C 20.153 0.200 1 498 84 76 ILE CD1 C 13.155 0.200 1 499 84 76 ILE N N 119.139 0.100 1 500 85 77 SER H H 8.157 0.010 1 501 85 77 SER HA H 3.995 0.010 1 502 85 77 SER HB2 H 3.489 0.010 2 503 85 77 SER HB3 H 3.633 0.010 2 504 85 77 SER C C 176.097 0.200 1 505 85 77 SER CA C 62.841 0.200 1 506 85 77 SER CB C 62.009 0.200 1 507 85 77 SER N N 118.224 0.100 1 508 86 78 ARG H H 7.174 0.010 1 509 86 78 ARG HA H 4.024 0.010 1 510 86 78 ARG HB2 H 2.005 0.010 2 511 86 78 ARG HB3 H 2.034 0.010 2 512 86 78 ARG HG2 H 1.578 0.010 2 513 86 78 ARG HG3 H 1.769 0.010 2 514 86 78 ARG HD2 H 3.237 0.010 2 515 86 78 ARG HD3 H 3.287 0.010 2 516 86 78 ARG C C 179.382 0.200 1 517 86 78 ARG CA C 59.865 0.200 1 518 86 78 ARG CB C 29.860 0.200 1 519 86 78 ARG CG C 27.717 0.200 1 520 86 78 ARG CD C 43.272 0.200 1 521 86 78 ARG N N 120.496 0.100 1 522 87 79 TRP H H 7.981 0.010 1 523 87 79 TRP HA H 4.159 0.010 1 524 87 79 TRP HB2 H 3.159 0.010 2 525 87 79 TRP HB3 H 3.268 0.010 2 526 87 79 TRP HD1 H 6.590 0.010 1 527 87 79 TRP HE1 H 10.127 0.010 1 528 87 79 TRP HE3 H 7.512 0.010 1 529 87 79 TRP HZ2 H 7.152 0.010 1 530 87 79 TRP HH2 H 7.426 0.010 1 531 87 79 TRP C C 177.572 0.200 1 532 87 79 TRP CA C 60.924 0.200 1 533 87 79 TRP CB C 29.246 0.200 1 534 87 79 TRP CD1 C 127.310 0.200 1 535 87 79 TRP CE3 C 120.550 0.200 1 536 87 79 TRP CZ2 C 113.633 0.200 1 537 87 79 TRP CH2 C 122.933 0.200 1 538 87 79 TRP N N 123.951 0.100 1 539 87 79 TRP NE1 N 130.200 0.100 1 540 88 80 LEU H H 8.246 0.010 1 541 88 80 LEU HA H 4.763 0.010 1 542 88 80 LEU HB2 H 1.738 0.010 2 543 88 80 LEU HB3 H 1.571 0.010 2 544 88 80 LEU HG H 1.721 0.010 1 545 88 80 LEU HD1 H 0.511 0.010 2 546 88 80 LEU HD2 H 0.756 0.010 2 547 88 80 LEU C C 178.008 0.200 1 548 88 80 LEU CA C 55.728 0.200 1 549 88 80 LEU CB C 42.196 0.200 1 550 88 80 LEU CG C 26.696 0.200 1 551 88 80 LEU CD1 C 26.671 0.200 2 552 88 80 LEU CD2 C 21.542 0.200 2 553 88 80 LEU N N 116.707 0.100 1 554 89 81 LYS H H 7.309 0.010 1 555 89 81 LYS HA H 4.081 0.010 1 556 89 81 LYS HB3 H 1.905 0.010 2 557 89 81 LYS HG2 H 1.546 0.010 2 558 89 81 LYS HG3 H 1.778 0.010 2 559 89 81 LYS HD2 H 1.709 0.010 2 560 89 81 LYS HE2 H 2.971 0.010 2 561 89 81 LYS C C 178.385 0.200 1 562 89 81 LYS CA C 58.911 0.200 1 563 89 81 LYS CB C 32.304 0.200 1 564 89 81 LYS CG C 25.465 0.200 1 565 89 81 LYS CD C 28.714 0.200 1 566 89 81 LYS CE C 42.129 0.200 1 567 89 81 LYS N N 117.240 0.100 1 568 90 82 THR H H 7.452 0.010 1 569 90 82 THR HA H 4.383 0.010 1 570 90 82 THR HB H 3.989 0.010 1 571 90 82 THR HG2 H 1.011 0.010 1 572 90 82 THR C C 173.919 0.200 1 573 90 82 THR CA C 62.069 0.200 1 574 90 82 THR CB C 70.133 0.200 1 575 90 82 THR CG2 C 21.567 0.200 1 576 90 82 THR N N 106.446 0.100 1 577 91 83 ARG H H 7.426 0.010 1 578 91 83 ARG HA H 4.405 0.010 1 579 91 83 ARG HB2 H 0.754 0.010 2 580 91 83 ARG HB3 H 1.363 0.010 2 581 91 83 ARG HG2 H 0.910 0.010 2 582 91 83 ARG HG3 H 1.164 0.010 2 583 91 83 ARG HD2 H 2.474 0.010 2 584 91 83 ARG HD3 H 2.577 0.010 2 585 91 83 ARG C C 174.754 0.200 1 586 91 83 ARG CA C 54.833 0.200 1 587 91 83 ARG CB C 33.885 0.200 1 588 91 83 ARG CG C 26.643 0.200 1 589 91 83 ARG CD C 43.149 0.200 1 590 91 83 ARG N N 121.616 0.100 1 591 92 84 GLN H H 8.526 0.010 1 592 92 84 GLN HA H 4.708 0.010 1 593 92 84 GLN HB2 H 2.059 0.010 2 594 92 84 GLN HB3 H 2.442 0.010 2 595 92 84 GLN HG2 H 2.415 0.010 2 596 92 84 GLN HG3 H 2.424 0.010 2 597 92 84 GLN C C 176.437 0.200 1 598 92 84 GLN CA C 55.783 0.200 1 599 92 84 GLN CB C 28.958 0.200 1 600 92 84 GLN CG C 34.640 0.200 1 601 92 84 GLN N N 118.161 0.100 1 602 93 85 VAL H H 7.083 0.010 1 603 93 85 VAL HA H 5.065 0.010 1 604 93 85 VAL HB H 1.907 0.010 1 605 93 85 VAL HG1 H 0.790 0.010 2 606 93 85 VAL HG2 H 0.907 0.010 2 607 93 85 VAL C C 174.806 0.200 1 608 93 85 VAL CA C 58.348 0.200 1 609 93 85 VAL CB C 35.308 0.200 1 610 93 85 VAL CG1 C 21.510 0.200 2 611 93 85 VAL CG2 C 17.462 0.200 2 612 93 85 VAL N N 109.557 0.100 1 613 94 86 CYS H H 9.020 0.010 1 614 94 86 CYS HA H 4.504 0.010 1 615 94 86 CYS HB2 H 3.533 0.010 2 616 94 86 CYS HB3 H 4.022 0.010 2 617 94 86 CYS CA C 56.860 0.200 1 618 94 86 CYS CB C 30.765 0.200 1 619 94 86 CYS N N 123.889 0.100 1 620 95 87 PRO HA H 4.080 0.010 1 621 95 87 PRO HB2 H 0.833 0.010 2 622 95 87 PRO HB3 H 1.064 0.010 2 623 95 87 PRO HG2 H -0.374 0.010 2 624 95 87 PRO HG3 H 0.563 0.010 2 625 95 87 PRO HD2 H 2.604 0.010 2 626 95 87 PRO HD3 H 3.469 0.010 2 627 95 87 PRO C C 177.037 0.200 1 628 95 87 PRO CA C 63.998 0.200 1 629 95 87 PRO CB C 31.662 0.200 1 630 95 87 PRO CG C 25.487 0.200 1 631 95 87 PRO CD C 50.248 0.200 1 632 96 88 LEU H H 8.798 0.010 1 633 96 88 LEU HA H 4.316 0.010 1 634 96 88 LEU HB2 H 1.029 0.010 2 635 96 88 LEU HB3 H 1.029 0.010 2 636 96 88 LEU HG H 1.211 0.010 1 637 96 88 LEU HD1 H 0.367 0.010 2 638 96 88 LEU HD2 H 0.636 0.010 2 639 96 88 LEU C C 177.797 0.200 1 640 96 88 LEU CA C 55.812 0.200 1 641 96 88 LEU CB C 43.074 0.200 1 642 96 88 LEU CG C 27.015 0.200 1 643 96 88 LEU CD1 C 25.234 0.200 2 644 96 88 LEU CD2 C 22.443 0.200 1 645 96 88 LEU N N 118.497 0.100 1 646 97 89 ASP H H 7.396 0.010 1 647 97 89 ASP HA H 4.952 0.010 1 648 97 89 ASP HB2 H 2.814 0.010 2 649 97 89 ASP HB3 H 3.179 0.010 2 650 97 89 ASP C C 175.946 0.200 1 651 97 89 ASP CA C 54.712 0.200 1 652 97 89 ASP CB C 43.183 0.200 1 653 97 89 ASP N N 114.958 0.100 1 654 98 90 ASN H H 8.332 0.010 1 655 98 90 ASN HA H 4.424 0.010 1 656 98 90 ASN HB2 H 2.836 0.010 2 657 98 90 ASN HB3 H 3.179 0.010 2 658 98 90 ASN C C 173.934 0.200 1 659 98 90 ASN CA C 55.302 0.200 1 660 98 90 ASN CB C 38.996 0.200 1 661 98 90 ASN N N 115.407 0.100 1 662 99 91 ARG H H 8.825 0.010 1 663 99 91 ARG HA H 4.472 0.010 1 664 99 91 ARG HB2 H 1.863 0.010 2 665 99 91 ARG HB3 H 1.874 0.010 2 666 99 91 ARG HG3 H 1.683 0.010 2 667 99 91 ARG HD2 H 3.119 0.010 2 668 99 91 ARG HD3 H 3.228 0.010 2 669 99 91 ARG C C 176.631 0.200 1 670 99 91 ARG CA C 55.821 0.200 1 671 99 91 ARG CB C 30.970 0.200 1 672 99 91 ARG CG C 27.602 0.200 1 673 99 91 ARG CD C 43.334 0.200 1 674 99 91 ARG N N 119.005 0.100 1 675 100 92 GLU H H 8.869 0.010 1 676 100 92 GLU HA H 4.150 0.010 1 677 100 92 GLU HB3 H 2.038 0.010 2 678 100 92 GLU HG2 H 2.347 0.010 2 679 100 92 GLU HG3 H 2.364 0.010 2 680 100 92 GLU C C 176.647 0.200 1 681 100 92 GLU CA C 58.348 0.200 1 682 100 92 GLU CB C 29.734 0.200 1 683 100 92 GLU CG C 36.449 0.200 1 684 100 92 GLU N N 122.676 0.100 1 685 101 93 TRP H H 8.437 0.010 1 686 101 93 TRP HA H 4.603 0.010 1 687 101 93 TRP HB2 H 2.740 0.010 2 688 101 93 TRP HB3 H 2.834 0.010 2 689 101 93 TRP HD1 H 7.172 0.010 1 690 101 93 TRP HE1 H 10.061 0.010 1 691 101 93 TRP HE3 H 7.429 0.010 1 692 101 93 TRP HZ2 H 6.797 0.010 1 693 101 93 TRP HH2 H 7.261 0.010 1 694 101 93 TRP C C 175.786 0.200 1 695 101 93 TRP CA C 57.935 0.200 1 696 101 93 TRP CB C 29.758 0.200 1 697 101 93 TRP CD1 C 127.109 0.200 1 698 101 93 TRP CE3 C 120.079 0.200 1 699 101 93 TRP CZ2 C 112.547 0.200 1 700 101 93 TRP CH2 C 124.922 0.200 1 701 101 93 TRP N N 126.288 0.100 1 702 101 93 TRP NE1 N 129.321 0.100 1 703 102 94 GLU H H 7.319 0.010 1 704 102 94 GLU HA H 4.272 0.010 1 705 102 94 GLU HB3 H 1.743 0.010 2 706 102 94 GLU HG3 H 2.171 0.010 2 707 102 94 GLU C C 174.791 0.200 1 708 102 94 GLU CA C 54.724 0.200 1 709 102 94 GLU CB C 33.255 0.200 1 710 102 94 GLU CG C 36.134 0.200 1 711 102 94 GLU N N 127.912 0.100 1 712 103 95 PHE H H 8.827 0.010 1 713 103 95 PHE HA H 4.368 0.010 1 714 103 95 PHE HB2 H 3.071 0.010 2 715 103 95 PHE HB3 H 3.152 0.010 2 716 103 95 PHE HD1 H 7.849 0.010 3 717 103 95 PHE HD2 H 7.849 0.010 3 718 103 95 PHE HE1 H 7.618 0.010 3 719 103 95 PHE HE2 H 7.618 0.010 3 720 103 95 PHE C C 176.419 0.200 1 721 103 95 PHE CA C 60.070 0.200 1 722 103 95 PHE CB C 39.874 0.200 1 723 103 95 PHE CD1 C 133.149 0.200 3 724 103 95 PHE CD2 C 133.149 0.200 3 725 103 95 PHE CE1 C 131.841 0.200 3 726 103 95 PHE CE2 C 131.841 0.200 3 727 103 95 PHE N N 122.445 0.100 1 728 104 96 GLN H H 9.119 0.010 1 729 104 96 GLN HA H 4.286 0.010 1 730 104 96 GLN HB2 H 1.593 0.010 2 731 104 96 GLN HB3 H 1.826 0.010 2 732 104 96 GLN HG3 H 2.119 0.010 2 733 104 96 GLN C C 175.487 0.200 1 734 104 96 GLN CA C 56.270 0.200 1 735 104 96 GLN CB C 30.546 0.200 1 736 104 96 GLN CG C 33.878 0.200 1 737 104 96 GLN N N 122.896 0.100 1 738 105 97 LYS H H 8.308 0.010 1 739 105 97 LYS HA H 4.436 0.010 1 740 105 97 LYS HB2 H 1.711 0.010 2 741 105 97 LYS HB3 H 1.780 0.010 2 742 105 97 LYS HG2 H 1.250 0.010 2 743 105 97 LYS HG3 H 1.319 0.010 2 744 105 97 LYS HD2 H 1.504 0.010 2 745 105 97 LYS HE2 H 2.681 0.010 2 746 105 97 LYS C C 175.219 0.200 1 747 105 97 LYS CA C 56.282 0.200 1 748 105 97 LYS CB C 33.804 0.200 1 749 105 97 LYS CG C 24.586 0.200 1 750 105 97 LYS CD C 28.808 0.200 1 751 105 97 LYS CE C 41.954 0.200 1 752 105 97 LYS N N 121.917 0.100 1 753 106 98 TYR H H 8.431 0.010 1 754 106 98 TYR HA H 4.814 0.010 1 755 106 98 TYR HB2 H 2.832 0.010 2 756 106 98 TYR HB3 H 3.003 0.010 2 757 106 98 TYR HD1 H 6.958 0.010 3 758 106 98 TYR HD2 H 6.958 0.010 3 759 106 98 TYR HE1 H 6.601 0.010 3 760 106 98 TYR HE2 H 6.601 0.010 3 761 106 98 TYR C C 176.017 0.200 1 762 106 98 TYR CA C 57.828 0.200 1 763 106 98 TYR CB C 39.606 0.200 1 764 106 98 TYR CD1 C 133.135 0.200 3 765 106 98 TYR CD2 C 133.135 0.200 3 766 106 98 TYR CE1 C 118.020 0.200 3 767 106 98 TYR CE2 C 118.020 0.200 3 768 106 98 TYR N N 121.451 0.100 1 769 107 99 GLY H H 8.395 0.010 1 770 107 99 GLY HA2 H 3.781 0.010 2 771 107 99 GLY HA3 H 3.938 0.010 2 772 107 99 GLY C C 172.723 0.200 1 773 107 99 GLY CA C 45.282 0.200 1 774 107 99 GLY N N 110.965 0.100 1 775 108 100 HIS H H 7.723 0.010 1 776 108 100 HIS HA H 4.395 0.010 1 777 108 100 HIS HB2 H 2.934 0.010 2 778 108 100 HIS HB3 H 3.115 0.010 2 779 108 100 HIS HD2 H 6.922 0.010 1 780 108 100 HIS CA C 57.829 0.200 1 781 108 100 HIS CB C 30.833 0.200 1 782 108 100 HIS CD2 C 119.856 0.200 1 783 108 100 HIS CE1 C 137.342 0.200 1 784 108 100 HIS N N 123.614 0.100 1 stop_ save_