data_19201 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; TAX1BP1 UBZ1+2 ; _BMRB_accession_number 19201 _BMRB_flat_file_name bmr19201.str _Entry_type original _Submission_date 2013-04-29 _Accession_date 2013-04-29 _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 Ceregido 'M. Angeles' . . 2 Spinola Mercedes . . 3 Buts Lieven . . 4 Bravo Jeronimo . . 5 'van Nuland' Nico . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 424 "13C chemical shifts" 295 "15N chemical shifts" 72 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-05 update BMRB 'update entry citation' 2013-12-02 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The Structure of TAX1BP1 UBZ1+2 Provides Insight into Target Specificity and Adaptability.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24239949 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ceregido 'M. Angeles' . . 2 'Spinola Amilibia' Mercedes . . 3 Buts Lieven . . 4 Rivera-Torres Jose . . 5 Garcia-Pino Abel . . 6 Bravo Jeronimo . . 7 'van Nuland' Nico A.J. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 426 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 674 _Page_last 690 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'TAX1BP1 UBZ1+2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TAX1BP1_UBZ1+2 $TAX1BP1_UBZ1-2 '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_TAX1BP1_UBZ1-2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TAX1BP1_UBZ1+2 _Molecular_mass 8332.372 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 69 _Mol_residue_sequence ; GPHMDVHKKCPLCELMFPPN YDQSKFEEHVESHWKVCPMC SEQFPPDYDQQVFERHVQTH FDQNVLNFD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 PRO 3 3 HIS 4 4 MET 5 5 ASP 6 6 VAL 7 7 HIS 8 8 LYS 9 9 LYS 10 10 CYS 11 11 PRO 12 12 LEU 13 13 CYS 14 14 GLU 15 15 LEU 16 16 MET 17 17 PHE 18 18 PRO 19 19 PRO 20 20 ASN 21 21 TYR 22 22 ASP 23 23 GLN 24 24 SER 25 25 LYS 26 26 PHE 27 27 GLU 28 28 GLU 29 29 HIS 30 30 VAL 31 31 GLU 32 32 SER 33 33 HIS 34 34 TRP 35 35 LYS 36 36 VAL 37 37 CYS 38 38 PRO 39 39 MET 40 40 CYS 41 41 SER 42 42 GLU 43 43 GLN 44 44 PHE 45 45 PRO 46 46 PRO 47 47 ASP 48 48 TYR 49 49 ASP 50 50 GLN 51 51 GLN 52 52 VAL 53 53 PHE 54 54 GLU 55 55 ARG 56 56 HIS 57 57 VAL 58 58 GLN 59 59 THR 60 60 HIS 61 61 PHE 62 62 ASP 63 63 GLN 64 64 ASN 65 65 VAL 66 66 LEU 67 67 ASN 68 68 PHE 69 69 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2M7Q "Solution Structure Of Tax1bp1 Ubz1+2" 100.00 69 100.00 100.00 1.44e-42 PDB 4BMJ "Structure Of The Ubz1and2 Tandem Of The Ubiquitin-binding Adaptor Protein Tax1bp1" 100.00 69 100.00 100.00 1.44e-42 DBJ BAB23383 "unnamed protein product [Mus musculus]" 94.20 814 96.92 98.46 2.28e-37 DBJ BAE26880 "unnamed protein product [Mus musculus]" 94.20 814 96.92 98.46 2.70e-37 DBJ BAG36949 "unnamed protein product [Homo sapiens]" 94.20 789 100.00 100.00 2.37e-38 DBJ BAG59309 "unnamed protein product [Homo sapiens]" 94.20 590 100.00 100.00 1.59e-39 DBJ BAG61627 "unnamed protein product [Homo sapiens]" 94.20 747 100.00 100.00 1.89e-38 EMBL CAB66521 "hypothetical protein [Homo sapiens]" 94.20 789 100.00 100.00 2.37e-38 EMBL CAG33337 "TAX1BP1 [Homo sapiens]" 94.20 747 100.00 100.00 1.87e-38 EMBL CAG38587 "TAX1BP1 [Homo sapiens]" 94.20 789 100.00 100.00 2.37e-38 EMBL CAH93100 "hypothetical protein [Pongo abelii]" 94.20 813 100.00 100.00 1.81e-38 EMBL CAH93223 "hypothetical protein [Pongo abelii]" 94.20 789 100.00 100.00 1.98e-38 GB AAA75595 "tax1-binding protein TXBP151 [Homo sapiens]" 94.20 747 100.00 100.00 1.91e-38 GB AAC13359 "unknown [Homo sapiens]" 94.20 596 100.00 100.00 1.39e-39 GB AAF24016 "PRO0105 [Homo sapiens]" 94.20 747 100.00 100.00 1.87e-38 GB AAG03025 "TRAF6-binding protein T6BP [Homo sapiens]" 94.20 747 100.00 100.00 1.87e-38 GB AAH50358 "Tax1 (human T-cell leukemia virus type I) binding protein 1 [Homo sapiens]" 94.20 789 100.00 100.00 2.30e-38 REF NP_001004199 "tax1-binding protein 1 homolog [Rattus norvegicus]" 94.20 813 96.92 96.92 1.09e-36 REF NP_001073333 "tax1-binding protein 1 isoform 2 [Homo sapiens]" 94.20 747 100.00 100.00 1.87e-38 REF NP_001126895 "tax1-binding protein 1 homolog [Pongo abelii]" 94.20 789 100.00 100.00 1.98e-38 REF NP_001128892 "tax1-binding protein 1 [Pongo abelii]" 94.20 813 100.00 100.00 1.81e-38 REF NP_001193830 "tax1-binding protein 1 isoform 2 [Homo sapiens]" 94.20 747 100.00 100.00 1.87e-38 SP Q3UKC1 "RecName: Full=Tax1-binding protein 1 homolog" 94.20 814 96.92 98.46 2.70e-37 SP Q5R4U3 "RecName: Full=Tax1-binding protein 1 homolog" 94.20 813 100.00 100.00 1.84e-38 SP Q66HA4 "RecName: Full=Tax1-binding protein 1 homolog; AltName: Full=Liver regeneration-related protein LRRG004" 94.20 813 96.92 96.92 1.09e-36 SP Q86VP1 "RecName: Full=Tax1-binding protein 1; AltName: Full=TRAF6-binding protein" 94.20 789 100.00 100.00 2.37e-38 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic no _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TAX1BP1_UBZ1-2 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 $TAX1BP1_UBZ1-2 'recombinant technology' . Escherichia coli . pET28a 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 $TAX1BP1_UBZ1-2 . mM 0.5 1.0 '[U-98% 13C; U-98% 15N]' H2O 93 % . . 'natural abundance' D2O 7 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CCPNMR _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNS _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNS _Field_strength 800 _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_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_CCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name CCH-TOCSY _Sample_label $sample_1 save_ save_(HB)CB(CGCD)HD_8 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCD)HD _Sample_label $sample_1 save_ save_(HB)CB(CGCDCE)HE_9 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCDCE)HE _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 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' 0 . M pH 6.0 . 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' '2D 1H-13C HSQC' '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' '3D HBHA(CO)NH' CCH-TOCSY (HB)CB(CGCD)HD (HB)CB(CGCDCE)HE '3D 1H-15N NOESY' '3D 1H-13C NOESY' '2D 1H-1H NOESY' 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 TAX1BP1_UBZ1+2 _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 1 1 GLY HA2 H 3.95262 0.00344 . 2 1 1 GLY HA3 H 3.95262 0.00344 . 3 1 1 GLY CA C 43.26604 1.26159E-6 . 4 2 2 PRO HA H 4.43106 0.00366 . 5 2 2 PRO HB2 H 1.83464 0.00297 . 6 2 2 PRO HB3 H 2.24445 0.00182 . 7 2 2 PRO HG2 H 1.93833 0.01012 . 8 2 2 PRO HG3 H 1.95842 0.00996 . 9 2 2 PRO HD2 H 3.5361 0.00297 . 10 2 2 PRO HD3 H 3.5361 0.00297 . 11 2 2 PRO C C 176.54184 0.000 . 12 2 2 PRO CA C 62.96824 0.03736 . 13 2 2 PRO CB C 32.29896 0.03172 . 14 2 2 PRO CG C 27.14257 0.03833 . 15 2 2 PRO CD C 49.65717 0.03945 . 16 3 3 HIS H H 8.65142 0.00181 . 17 3 3 HIS HA H 4.64317 0.0031 . 18 3 3 HIS HB2 H 3.15924 0.00744 . 19 3 3 HIS HB3 H 3.15924 0.00744 . 20 3 3 HIS HD2 H 7.19447 0.00153 . 21 3 3 HIS C C 174.59783 0.000 . 22 3 3 HIS CA C 55.72551 0.03118 . 23 3 3 HIS CB C 29.49474 0.02431 . 24 3 3 HIS CD2 C 120.12844 1.3487E-6 . 25 3 3 HIS N N 119.52841 0.01116 . 26 4 4 MET H H 8.40256 0.0023 . 27 4 4 MET HA H 4.47437 0.00199 . 28 4 4 MET HB2 H 1.91437 0.00124 . 29 4 4 MET HB3 H 2.01589 0.00113 . 30 4 4 MET HG2 H 2.45787 1.79691E-5 . 31 4 4 MET HG3 H 2.53035 0.00211 . 32 4 4 MET HE H 2.02445 0.00537 . 33 4 4 MET C C 175.41895 0.000 . 34 4 4 MET CA C 55.20738 0.03639 . 35 4 4 MET CB C 33.1579 0.02858 . 36 4 4 MET CG C 31.9051 3.99854E-4 . 37 4 4 MET CE C 16.88806 4.12953E-7 . 38 4 4 MET N N 122.54147 0.00464 . 39 5 5 ASP H H 8.51287 0.00251 . 40 5 5 ASP HA H 4.62495 0.00302 . 41 5 5 ASP HB2 H 2.56166 0.00199 . 42 5 5 ASP HB3 H 2.6303 0.00208 . 43 5 5 ASP C C 175.73375 0.000 . 44 5 5 ASP CA C 54.25858 0.03333 . 45 5 5 ASP CB C 41.32346 0.0175 . 46 5 5 ASP N N 122.33279 0.00733 . 47 6 6 VAL H H 8.01069 0.00184 . 48 6 6 VAL HA H 4.14537 0.00154 . 49 6 6 VAL HB H 2.06044 0.00289 . 50 6 6 VAL HG1 H 0.84155 0.00602 . 51 6 6 VAL HG2 H 0.84873 0.00395 . 52 6 6 VAL C C 175.68612 0.000 . 53 6 6 VAL CA C 61.85521 0.03637 . 54 6 6 VAL CB C 32.99714 0.109 . 55 6 6 VAL CG1 C 19.93253 0.02198 . 56 6 6 VAL CG2 C 21.16445 0.01853 . 57 6 6 VAL N N 118.76157 0.02002 . 58 7 7 HIS H H 8.32344 0.00322 . 59 7 7 HIS HA H 4.49927 0.00638 . 60 7 7 HIS HB2 H 2.98968 0.0023 . 61 7 7 HIS HB3 H 3.12946 0.00484 . 62 7 7 HIS HD2 H 6.99469 0.00139 . 63 7 7 HIS C C 174.4559 0.000 . 64 7 7 HIS CA C 56.09692 0.04134 . 65 7 7 HIS CB C 30.6242 0.03075 . 66 7 7 HIS CD2 C 120.27575 1.3487E-6 . 67 7 7 HIS N N 121.43039 0.01981 . 68 8 8 LYS H H 8.51498 0.00261 . 69 8 8 LYS HA H 4.3205 0.00318 . 70 8 8 LYS HB2 H 1.30045 0.00556 . 71 8 8 LYS HB3 H 1.42244 0.00391 . 72 8 8 LYS HG2 H 0.98182 0.00776 . 73 8 8 LYS HG3 H 1.14683 0.00719 . 74 8 8 LYS HD2 H 1.13943 0.00653 . 75 8 8 LYS HD3 H 1.26886 0.00285 . 76 8 8 LYS HE2 H 2.52177 1.03238E-7 . 77 8 8 LYS HE3 H 2.62408 7.30005E-8 . 78 8 8 LYS C C 174.44286 0.000 . 79 8 8 LYS CA C 55.89558 0.03808 . 80 8 8 LYS CB C 33.98412 0.04044 . 81 8 8 LYS CG C 24.77864 0.05301 . 82 8 8 LYS CD C 29.25956 0.02072 . 83 8 8 LYS CE C 41.97003 0.01179 . 84 8 8 LYS N N 122.59074 0.03259 . 85 9 9 LYS H H 8.38263 0.00384 . 86 9 9 LYS HA H 5.17834 0.00393 . 87 9 9 LYS HB2 H 1.59359 0.00475 . 88 9 9 LYS HB3 H 1.71132 0.00781 . 89 9 9 LYS HG2 H 1.28443 0.00364 . 90 9 9 LYS HG3 H 1.59298 0.00494 . 91 9 9 LYS HD2 H 1.55297 0.00239 . 92 9 9 LYS HD3 H 1.71046 0.00697 . 93 9 9 LYS HE2 H 2.94952 0.00446 . 94 9 9 LYS HE3 H 2.94952 0.00446 . 95 9 9 LYS C C 176.37367 0.000 . 96 9 9 LYS CA C 54.57024 0.02591 . 97 9 9 LYS CB C 35.48726 0.04986 . 98 9 9 LYS CG C 23.83098 0.08345 . 99 9 9 LYS CD C 29.28771 0.03014 . 100 9 9 LYS CE C 41.98791 0.02446 . 101 9 9 LYS N N 124.78686 0.02391 . 102 10 10 CYS H H 8.99905 0.00452 . 103 10 10 CYS HA H 4.81575 0.00234 . 104 10 10 CYS HB2 H 2.97725 0.00561 . 105 10 10 CYS HB3 H 3.44066 0.00507 . 106 10 10 CYS CA C 57.95957 0.02038 . 107 10 10 CYS CB C 30.73087 0.07391 . 108 10 10 CYS N N 129.69777 0.02314 . 109 11 11 PRO HA H 4.58235 0.00233 . 110 11 11 PRO HB2 H 2.05419 0.00327 . 111 11 11 PRO HB3 H 2.47079 0.00113 . 112 11 11 PRO HG2 H 2.04914 0.00323 . 113 11 11 PRO HG3 H 2.27902 0.00176 . 114 11 11 PRO HD2 H 4.12684 0.00675 . 115 11 11 PRO HD3 H 4.4559 0.00299 . 116 11 11 PRO C C 177.21894 0.000 . 117 11 11 PRO CA C 64.20061 0.03243 . 118 11 11 PRO CB C 32.321 0.04263 . 119 11 11 PRO CG C 27.24263 0.06342 . 120 11 11 PRO CD C 51.42651 0.03759 . 121 12 12 LEU H H 9.34742 0.00245 . 122 12 12 LEU HA H 4.4063 0.00157 . 123 12 12 LEU HB2 H 0.92884 0.00435 . 124 12 12 LEU HB3 H 0.92884 0.00435 . 125 12 12 LEU HG H 1.39635 0.00149 . 126 12 12 LEU HD1 H 0.74915 0.00643 . 127 12 12 LEU HD2 H 0.78683 0.00841 . 128 12 12 LEU C C 176.49192 0.000 . 129 12 12 LEU CA C 55.14396 0.01945 . 130 12 12 LEU CB C 43.24188 0.05374 . 131 12 12 LEU CG C 27.55378 0.00873 . 132 12 12 LEU CD1 C 23.04902 0.0434 . 133 12 12 LEU CD2 C 26.04453 0.07549 . 134 12 12 LEU N N 121.84568 0.01951 . 135 13 13 CYS H H 7.87867 0.00585 . 136 13 13 CYS HA H 4.9413 0.00176 . 137 13 13 CYS HB2 H 2.83743 0.00373 . 138 13 13 CYS HB3 H 3.34143 0.00719 . 139 13 13 CYS C C 173.79244 0.000 . 140 13 13 CYS CA C 58.54145 0.02297 . 141 13 13 CYS CB C 30.88905 0.0639 . 142 13 13 CYS N N 119.50893 0.01685 . 143 14 14 GLU H H 8.11201 0.00389 . 144 14 14 GLU HA H 4.16393 0.00652 . 145 14 14 GLU HB2 H 2.10831 0.00501 . 146 14 14 GLU HB3 H 2.22446 8.06619E-4 . 147 14 14 GLU HG2 H 2.12753 0.0101 . 148 14 14 GLU HG3 H 2.2263 0.00195 . 149 14 14 GLU C C 175.83085 0.000 . 150 14 14 GLU CA C 57.39883 0.03503 . 151 14 14 GLU CB C 28.73681 0.05751 . 152 14 14 GLU CG C 36.3118 0.08385 . 153 14 14 GLU N N 114.44298 0.01962 . 154 15 15 LEU H H 8.40331 0.00629 . 155 15 15 LEU HA H 3.86797 0.00368 . 156 15 15 LEU HB2 H 0.99559 0.00623 . 157 15 15 LEU HB3 H 1.41234 0.00527 . 158 15 15 LEU HG H 1.0078 0.00878 . 159 15 15 LEU HD1 H 0.25698 0.00208 . 160 15 15 LEU HD2 H 0.59527 0.00297 . 161 15 15 LEU C C 174.89975 0.000 . 162 15 15 LEU CA C 57.10464 0.02342 . 163 15 15 LEU CB C 43.17028 0.05539 . 164 15 15 LEU CG C 26.31917 0.02528 . 165 15 15 LEU CD1 C 24.47389 0.12179 . 166 15 15 LEU CD2 C 23.69598 0.02901 . 167 15 15 LEU N N 124.33784 0.03976 . 168 16 16 MET H H 7.73833 0.00438 . 169 16 16 MET HA H 4.96434 0.00593 . 170 16 16 MET HB2 H 1.76767 0.00864 . 171 16 16 MET HB3 H 1.76767 0.00864 . 172 16 16 MET HG2 H 2.37068 0.00389 . 173 16 16 MET HG3 H 2.47883 0.00102 . 174 16 16 MET HE H 1.88932 0.00123 . 175 16 16 MET C C 175.45746 0.000 . 176 16 16 MET CA C 53.69905 0.03592 . 177 16 16 MET CB C 34.77865 0.05764 . 178 16 16 MET CG C 31.93809 0.05535 . 179 16 16 MET CE C 16.87597 0.000 . 180 16 16 MET N N 121.13785 0.02272 . 181 17 17 PHE H H 8.86791 0.00412 . 182 17 17 PHE HA H 4.53377 0.00641 . 183 17 17 PHE HB2 H 2.46528 0.00263 . 184 17 17 PHE HB3 H 2.54725 8.9374E-4 . 185 17 17 PHE HD1 H 6.60038 0.00359 . 186 17 17 PHE HE1 H 6.83548 0.00279 . 187 17 17 PHE HZ H 6.47613 0.00307 . 188 17 17 PHE CA C 55.5699 0.01755 . 189 17 17 PHE CB C 39.80101 0.02689 . 190 17 17 PHE CD1 C 131.93704 7.62939E-6 . 191 17 17 PHE CE1 C 130.32358 6.60725E-6 . 192 17 17 PHE CZ C 129.10295 1.90735E-6 . 193 17 17 PHE N N 122.41662 0.01763 . 194 18 18 PRO HA H 4.55719 0.00791 . 195 18 18 PRO HB2 H 2.03977 0.00432 . 196 18 18 PRO HB3 H 2.41028 0.00462 . 197 18 18 PRO HG2 H 2.14082 0.00488 . 198 18 18 PRO HG3 H 2.14082 0.00488 . 199 18 18 PRO HD2 H 3.51961 0.01204 . 200 18 18 PRO HD3 H 3.75586 0.0051 . 201 18 18 PRO CA C 61.59596 0.02465 . 202 18 18 PRO CB C 31.06528 0.10735 . 203 18 18 PRO CG C 27.53533 0.03922 . 204 18 18 PRO CD C 50.47422 0.05099 . 205 19 19 PRO HA H 4.22124 0.00396 . 206 19 19 PRO HB2 H 1.81991 0.003 . 207 19 19 PRO HB3 H 2.15403 0.00231 . 208 19 19 PRO HG2 H 1.7407 0.00302 . 209 19 19 PRO HG3 H 1.97244 0.00312 . 210 19 19 PRO HD2 H 3.3243 0.003 . 211 19 19 PRO HD3 H 3.57672 0.00856 . 212 19 19 PRO C C 176.89947 0.000 . 213 19 19 PRO CA C 64.17264 0.0276 . 214 19 19 PRO CB C 31.83011 0.03348 . 215 19 19 PRO CG C 27.66427 0.05539 . 216 19 19 PRO CD C 50.0527 0.035 . 217 20 20 ASN H H 8.32954 0.00357 . 218 20 20 ASN HA H 4.5615 0.00189 . 219 20 20 ASN HB2 H 2.82485 0.00425 . 220 20 20 ASN HB3 H 2.95298 0.00269 . 221 20 20 ASN HD21 H 6.87961 0.00335 . 222 20 20 ASN HD22 H 7.59507 0.00252 . 223 20 20 ASN C C 174.73742 0.000 . 224 20 20 ASN CA C 52.88413 0.04187 . 225 20 20 ASN CB C 37.27063 0.04441 . 226 20 20 ASN N N 113.73064 0.01014 . 227 20 20 ASN ND2 N 112.85559 0.04036 . 228 21 21 TYR H H 7.66573 0.00277 . 229 21 21 TYR HA H 4.20384 0.00164 . 230 21 21 TYR HB2 H 2.73614 0.00498 . 231 21 21 TYR HB3 H 3.28531 0.00536 . 232 21 21 TYR HD1 H 6.9974 0.0048 . 233 21 21 TYR HE1 H 6.55679 0.00214 . 234 21 21 TYR C C 174.91583 0.000 . 235 21 21 TYR CA C 58.94115 0.0504 . 236 21 21 TYR CB C 39.45416 0.01733 . 237 21 21 TYR CD1 C 133.58597 0.04181 . 238 21 21 TYR CE1 C 118.56842 0.12707 . 239 21 21 TYR N N 121.54831 0.01164 . 240 22 22 ASP H H 7.83185 0.00224 . 241 22 22 ASP HA H 4.26384 0.00392 . 242 22 22 ASP HB2 H 2.31855 0.00347 . 243 22 22 ASP HB3 H 2.45878 0.00467 . 244 22 22 ASP C C 176.53596 0.000 . 245 22 22 ASP CA C 54.92697 0.04452 . 246 22 22 ASP CB C 42.32697 0.05228 . 247 22 22 ASP N N 126.19089 0.01502 . 248 23 23 GLN H H 8.89066 0.00318 . 249 23 23 GLN HA H 3.99021 0.00285 . 250 23 23 GLN HB2 H 1.99494 4.8503E-4 . 251 23 23 GLN HB3 H 2.22 1.35113E-4 . 252 23 23 GLN HG2 H 2.45957 0.00558 . 253 23 23 GLN HG3 H 2.45957 0.00558 . 254 23 23 GLN HE21 H 6.78401 0.00111 . 255 23 23 GLN HE22 H 8.0322 0.00122 . 256 23 23 GLN C C 178.01088 0.000 . 257 23 23 GLN CA C 58.95463 0.01981 . 258 23 23 GLN CB C 27.982 0.04295 . 259 23 23 GLN CG C 32.63429 0.06212 . 260 23 23 GLN N N 127.7937 0.01227 . 261 23 23 GLN NE2 N 112.2364 0.0044 . 262 24 24 SER H H 8.47884 0.00461 . 263 24 24 SER HA H 4.29788 0.00216 . 264 24 24 SER HB2 H 3.94648 0.00341 . 265 24 24 SER HB3 H 3.94648 0.00341 . 266 24 24 SER C C 177.41877 0.000 . 267 24 24 SER CA C 61.97493 0.02906 . 268 24 24 SER CB C 61.97502 0.07651 . 269 24 24 SER N N 115.54237 0.01484 . 270 25 25 LYS H H 7.73391 0.00315 . 271 25 25 LYS HA H 4.17928 0.00611 . 272 25 25 LYS HB2 H 1.77679 0.00752 . 273 25 25 LYS HB3 H 1.9 0.00559 . 274 25 25 LYS HG2 H 1.40799 0.00556 . 275 25 25 LYS HG3 H 1.47334 0.00545 . 276 25 25 LYS HD2 H 1.5279 0.00187 . 277 25 25 LYS HD3 H 1.62285 0.0079 . 278 25 25 LYS HE2 H 2.93784 0.01189 . 279 25 25 LYS HE3 H 2.95148 0.01185 . 280 25 25 LYS C C 180.06449 0.000 . 281 25 25 LYS CA C 58.30532 0.03138 . 282 25 25 LYS CB C 31.67122 0.04735 . 283 25 25 LYS CG C 25.13344 0.04012 . 284 25 25 LYS CD C 28.40562 0.03388 . 285 25 25 LYS CE C 42.08272 0.00655 . 286 25 25 LYS N N 123.09935 0.01968 . 287 26 26 PHE H H 8.41367 0.00199 . 288 26 26 PHE HA H 3.85024 0.00277 . 289 26 26 PHE HB2 H 2.77169 0.0048 . 290 26 26 PHE HB3 H 3.2513 0.01019 . 291 26 26 PHE HD2 H 6.4955 0.00282 . 292 26 26 PHE HE2 H 7.12062 0.00447 . 293 26 26 PHE HZ H 7.26168 0.00224 . 294 26 26 PHE C C 176.46888 0.000 . 295 26 26 PHE CA C 61.75863 0.02263 . 296 26 26 PHE CB C 39.16274 0.0726 . 297 26 26 PHE CD2 C 131.44226 5.3948E-6 . 298 26 26 PHE CE2 C 131.28799 3.30362E-6 . 299 26 26 PHE CZ C 129.67578 2.6974E-6 . 300 26 26 PHE N N 123.74609 0.02331 . 301 27 27 GLU H H 8.49691 0.00316 . 302 27 27 GLU HA H 3.74099 0.0027 . 303 27 27 GLU HB2 H 2.05062 0.00701 . 304 27 27 GLU HB3 H 2.15894 0.00257 . 305 27 27 GLU HG2 H 2.4169 0.00378 . 306 27 27 GLU HG3 H 2.66137 0.0036 . 307 27 27 GLU C C 178.777 0.000 . 308 27 27 GLU CA C 59.61652 0.02628 . 309 27 27 GLU CB C 28.68187 0.04032 . 310 27 27 GLU CG C 36.44871 0.03968 . 311 27 27 GLU N N 118.95722 0.0183 . 312 28 28 GLU H H 7.96748 0.00185 . 313 28 28 GLU HA H 3.9215 0.00276 . 314 28 28 GLU HB2 H 2.07835 0.00542 . 315 28 28 GLU HB3 H 2.16279 0.00319 . 316 28 28 GLU HG2 H 2.16498 0.00395 . 317 28 28 GLU HG3 H 2.41207 0.00425 . 318 28 28 GLU C C 179.24069 0.000 . 319 28 28 GLU CA C 59.24456 0.04781 . 320 28 28 GLU CB C 29.75904 0.04035 . 321 28 28 GLU CG C 36.32032 0.09008 . 322 28 28 GLU N N 118.81203 0.01368 . 323 29 29 HIS H H 7.79052 0.00462 . 324 29 29 HIS HA H 4.143 0.0032 . 325 29 29 HIS HB2 H 3.34427 0.00421 . 326 29 29 HIS HB3 H 3.4756 0.00563 . 327 29 29 HIS HD2 H 7.10283 0.00217 . 328 29 29 HIS HE1 H 7.81221 0.00339 . 329 29 29 HIS C C 178.48417 0.000 . 330 29 29 HIS CA C 60.35477 0.02365 . 331 29 29 HIS CB C 27.06109 0.06448 . 332 29 29 HIS CD2 C 128.34473 5.72205E-6 . 333 29 29 HIS CE1 C 140.2592 0.03434 . 334 29 29 HIS N N 118.11705 0.01149 . 335 30 30 VAL H H 8.20199 0.00367 . 336 30 30 VAL HA H 3.40829 0.00334 . 337 30 30 VAL HB H 1.98159 0.00393 . 338 30 30 VAL HG1 H 0.81236 0.00213 . 339 30 30 VAL HG2 H 0.99039 0.00579 . 340 30 30 VAL C C 178.30281 0.000 . 341 30 30 VAL CA C 67.87486 0.04318 . 342 30 30 VAL CB C 31.76682 0.04537 . 343 30 30 VAL CG1 C 22.42421 0.01439 . 344 30 30 VAL CG2 C 21.74307 0.05548 . 345 30 30 VAL N N 122.41596 0.01098 . 346 31 31 GLU H H 7.96921 0.00429 . 347 31 31 GLU HA H 3.72531 0.00407 . 348 31 31 GLU HB2 H 1.89342 0.00374 . 349 31 31 GLU HB3 H 1.89342 0.00374 . 350 31 31 GLU HG2 H 2.01252 0.00417 . 351 31 31 GLU HG3 H 2.30088 0.0047 . 352 31 31 GLU C C 178.07123 0.000 . 353 31 31 GLU CA C 58.02705 0.0478 . 354 31 31 GLU CB C 28.77069 0.03394 . 355 31 31 GLU CG C 35.66475 0.07894 . 356 31 31 GLU N N 115.74633 0.01968 . 357 32 32 SER H H 7.584 0.00286 . 358 32 32 SER HA H 4.22282 0.00297 . 359 32 32 SER HB2 H 3.85569 0.00403 . 360 32 32 SER HB3 H 3.8557 0.00403 . 361 32 32 SER C C 174.85524 0.000 . 362 32 32 SER CA C 60.64481 0.02654 . 363 32 32 SER CB C 62.81534 0.0483 . 364 32 32 SER N N 115.84527 0.01904 . 365 33 33 HIS H H 7.28613 0.00437 . 366 33 33 HIS HA H 4.44891 0.00221 . 367 33 33 HIS HB2 H 3.00688 0.00743 . 368 33 33 HIS HB3 H 3.09486 0.00498 . 369 33 33 HIS HD2 H 6.77659 0.00715 . 370 33 33 HIS HE1 H 7.90751 0.00233 . 371 33 33 HIS C C 175.5242 0.000 . 372 33 33 HIS CA C 57.02554 0.05105 . 373 33 33 HIS CB C 29.30339 0.04342 . 374 33 33 HIS CE1 C 139.93689 0.03863 . 375 33 33 HIS N N 118.63491 0.0263 . 376 34 34 TRP H H 7.94878 0.0042 . 377 34 34 TRP HA H 4.33566 0.00325 . 378 34 34 TRP HB2 H 3.15297 0.00253 . 379 34 34 TRP HB3 H 3.15297 0.00253 . 380 34 34 TRP HD1 H 7.23348 0.00599 . 381 34 34 TRP HE1 H 10.03719 0.00491 . 382 34 34 TRP HE3 H 7.35653 0.00279 . 383 34 34 TRP HZ2 H 7.43282 0.00144 . 384 34 34 TRP HZ3 H 6.92792 0.00727 . 385 34 34 TRP HH2 H 7.15714 0.00308 . 386 34 34 TRP C C 175.64398 0.000 . 387 34 34 TRP CA C 58.32397 0.03369 . 388 34 34 TRP CB C 29.26231 0.07669 . 389 34 34 TRP CD1 C 126.69646 0.26817 . 390 34 34 TRP CE3 C 121.33689 0.19567 . 391 34 34 TRP CZ2 C 114.55635 0.06681 . 392 34 34 TRP CZ3 C 121.32062 0.0103 . 393 34 34 TRP CH2 C 124.79462 0.03333 . 394 34 34 TRP N N 121.21854 0.02168 . 395 34 34 TRP NE1 N 128.65632 0.02094 . 396 35 35 LYS H H 8.58085 0.00355 . 397 35 35 LYS HA H 4.34035 0.00785 . 398 35 35 LYS HB2 H 0.86379 0.00547 . 399 35 35 LYS HB3 H 1.29529 0.00261 . 400 35 35 LYS HG2 H 0.92634 0.00475 . 401 35 35 LYS HG3 H 1.11475 0.00784 . 402 35 35 LYS HD2 H 1.11321 0.00284 . 403 35 35 LYS HD3 H 1.11321 0.00284 . 404 35 35 LYS C C 175.28638 0.000 . 405 35 35 LYS CA C 55.60557 0.02406 . 406 35 35 LYS CB C 33.38526 0.05437 . 407 35 35 LYS CG C 24.85066 0.07254 . 408 35 35 LYS CD C 29.25541 0.000 . 409 35 35 LYS N N 122.87153 0.02854 . 410 36 36 VAL H H 8.313 0.00229 . 411 36 36 VAL HA H 4.93114 0.00477 . 412 36 36 VAL HB H 1.93017 0.00309 . 413 36 36 VAL HG1 H 0.86061 0.0077 . 414 36 36 VAL HG2 H 0.87561 0.00927 . 415 36 36 VAL C C 176.31976 0.000 . 416 36 36 VAL CA C 60.35489 0.03803 . 417 36 36 VAL CB C 34.60686 0.05526 . 418 36 36 VAL CG1 C 21.01248 4.76837E-7 . 419 36 36 VAL CG2 C 21.01248 4.76837E-7 . 420 36 36 VAL N N 122.38595 0.02729 . 421 37 37 CYS H H 9.16489 0.00294 . 422 37 37 CYS HA H 4.90352 0.00142 . 423 37 37 CYS HB2 H 3.05074 0.0044 . 424 37 37 CYS HB3 H 3.49222 0.00355 . 425 37 37 CYS CA C 57.45979 0.01697 . 426 37 37 CYS CB C 30.63815 0.05489 . 427 37 37 CYS N N 130.37817 0.02241 . 428 38 38 PRO HA H 4.58276 0.00131 . 429 38 38 PRO HB2 H 2.09979 0.00204 . 430 38 38 PRO HB3 H 2.47015 2.09409E-4 . 431 38 38 PRO HG2 H 2.0374 0.00637 . 432 38 38 PRO HG3 H 2.29586 0.00989 . 433 38 38 PRO HD2 H 4.25442 0.00304 . 434 38 38 PRO HD3 H 4.39881 0.00481 . 435 38 38 PRO C C 176.93274 0.000 . 436 38 38 PRO CA C 64.21981 0.06833 . 437 38 38 PRO CB C 32.31528 0.03436 . 438 38 38 PRO CG C 27.22038 0.04691 . 439 38 38 PRO CD C 51.51284 0.014 . 440 39 39 MET H H 9.05403 0.00358 . 441 39 39 MET HA H 4.53412 0.00169 . 442 39 39 MET HB2 H 1.06806 0.00521 . 443 39 39 MET HB3 H 1.38387 0.00358 . 444 39 39 MET HG2 H 2.21597 0.00537 . 445 39 39 MET HG3 H 2.28419 0.00515 . 446 39 39 MET HE H 1.87779 0.00135 . 447 39 39 MET C C 176.45353 0.000 . 448 39 39 MET CA C 55.97079 0.04072 . 449 39 39 MET CB C 32.53895 0.12818 . 450 39 39 MET CG C 32.70068 0.0888 . 451 39 39 MET CE C 17.60149 5.3312E-7 . 452 39 39 MET N N 119.18046 0.01461 . 453 40 40 CYS H H 8.0958 0.00303 . 454 40 40 CYS HA H 5.02295 0.00339 . 455 40 40 CYS HB2 H 2.67948 0.00291 . 456 40 40 CYS HB3 H 3.4371 0.00543 . 457 40 40 CYS C C 175.28798 0.000 . 458 40 40 CYS CA C 58.57031 0.05369 . 459 40 40 CYS CB C 31.70077 0.03589 . 460 40 40 CYS N N 118.41351 0.01881 . 461 41 41 SER H H 7.91616 0.00224 . 462 41 41 SER HA H 4.29142 0.00152 . 463 41 41 SER HB2 H 3.9876 8.0086E-4 . 464 41 41 SER HB3 H 4.13597 0.00694 . 465 41 41 SER C C 173.19281 0.000 . 466 41 41 SER CA C 60.40106 0.0546 . 467 41 41 SER CB C 62.17673 0.02131 . 468 41 41 SER N N 113.63779 0.01461 . 469 42 42 GLU H H 8.48255 0.00424 . 470 42 42 GLU HA H 3.91936 0.00703 . 471 42 42 GLU HB2 H 1.36434 0.00321 . 472 42 42 GLU HB3 H 2.01286 0.00313 . 473 42 42 GLU HG2 H 1.55991 0.00206 . 474 42 42 GLU HG3 H 1.87818 0.00527 . 475 42 42 GLU C C 174.37334 0.000 . 476 42 42 GLU CA C 58.35034 0.02354 . 477 42 42 GLU CB C 29.6524 0.06894 . 478 42 42 GLU CG C 35.77433 0.07168 . 479 42 42 GLU N N 124.84864 0.0188 . 480 43 43 GLN H H 8.04729 0.00401 . 481 43 43 GLN HA H 5.04206 0.00409 . 482 43 43 GLN HB2 H 1.7915 0.0029 . 483 43 43 GLN HB3 H 1.90796 0.00954 . 484 43 43 GLN HG2 H 2.13441 0.00551 . 485 43 43 GLN HG3 H 2.32799 0.00579 . 486 43 43 GLN HE21 H 6.42897 0.00507 . 487 43 43 GLN HE22 H 7.09821 9.60461E-4 . 488 43 43 GLN C C 175.25118 0.000 . 489 43 43 GLN CA C 54.3941 0.05889 . 490 43 43 GLN CB C 31.22243 0.06503 . 491 43 43 GLN CG C 34.07323 0.08659 . 492 43 43 GLN N N 122.06141 0.01387 . 493 43 43 GLN NE2 N 110.93114 0.02281 . 494 44 44 PHE H H 9.31157 0.00298 . 495 44 44 PHE HA H 4.67807 0.00368 . 496 44 44 PHE HB2 H 2.3819 0.00717 . 497 44 44 PHE HB3 H 2.45519 0.00239 . 498 44 44 PHE HD2 H 6.6898 0.00425 . 499 44 44 PHE HE2 H 6.79544 0.00201 . 500 44 44 PHE HZ H 6.15298 0.00267 . 501 44 44 PHE CA C 54.99434 0.03595 . 502 44 44 PHE CB C 39.90839 0.04865 . 503 44 44 PHE CD2 C 132.09672 0.11453 . 504 44 44 PHE CE2 C 130.17949 1.90735E-6 . 505 44 44 PHE CZ C 128.56583 0.000 . 506 44 44 PHE N N 122.82653 0.02037 . 507 45 45 PRO HA H 3.53097 0.00732 . 508 45 45 PRO HB2 H 1.81223 0.0042 . 509 45 45 PRO HB3 H 1.89117 0.00613 . 510 45 45 PRO HG2 H 1.92064 0.01151 . 511 45 45 PRO HG3 H 1.92064 0.01151 . 512 45 45 PRO HD2 H 3.4579 0.00215 . 513 45 45 PRO HD3 H 3.65626 0.0048 . 514 45 45 PRO CA C 61.21086 0.03213 . 515 45 45 PRO CB C 30.88881 0.04355 . 516 45 45 PRO CG C 27.43347 1.11828E-6 . 517 45 45 PRO CD C 50.39062 0.03437 . 518 46 46 PRO HA H 4.16418 0.00352 . 519 46 46 PRO HB2 H 1.74971 0.00766 . 520 46 46 PRO HB3 H 2.12741 0.00413 . 521 46 46 PRO HG2 H 1.45553 0.00392 . 522 46 46 PRO HG3 H 1.74786 0.01003 . 523 46 46 PRO HD2 H 2.43347 0.00425 . 524 46 46 PRO HD3 H 3.15911 0.00436 . 525 46 46 PRO C C 176.6206 0.000 . 526 46 46 PRO CA C 64.45053 0.02731 . 527 46 46 PRO CB C 31.89022 0.05099 . 528 46 46 PRO CG C 27.54116 0.04338 . 529 46 46 PRO CD C 49.44841 0.02459 . 530 47 47 ASP H H 8.02821 0.00326 . 531 47 47 ASP HA H 4.47598 0.00275 . 532 47 47 ASP HB2 H 2.5251 0.00304 . 533 47 47 ASP HB3 H 2.77202 0.00173 . 534 47 47 ASP C C 175.83124 0.000 . 535 47 47 ASP CA C 52.88335 0.06822 . 536 47 47 ASP CB C 39.55086 0.02552 . 537 47 47 ASP N N 113.41067 0.01278 . 538 48 48 TYR H H 7.81194 0.00297 . 539 48 48 TYR HA H 4.20258 0.003 . 540 48 48 TYR HB2 H 2.75205 0.01044 . 541 48 48 TYR HB3 H 3.15481 0.00429 . 542 48 48 TYR HD2 H 7.02108 0.00285 . 543 48 48 TYR HE2 H 6.58927 0.00311 . 544 48 48 TYR C C 175.18863 0.000 . 545 48 48 TYR CA C 58.80867 0.0844 . 546 48 48 TYR CB C 39.30716 0.06091 . 547 48 48 TYR CD2 C 133.2412 0.04504 . 548 48 48 TYR CE2 C 118.44448 1.3487E-6 . 549 48 48 TYR N N 122.52685 0.01597 . 550 49 49 ASP H H 8.0122 0.00301 . 551 49 49 ASP HA H 4.30864 0.00385 . 552 49 49 ASP HB2 H 2.48911 0.00428 . 553 49 49 ASP HB3 H 2.53909 5.60583E-4 . 554 49 49 ASP C C 176.99557 0.000 . 555 49 49 ASP CA C 54.87748 0.06099 . 556 49 49 ASP CB C 42.30468 0.02394 . 557 49 49 ASP N N 125.42633 0.01954 . 558 50 50 GLN H H 8.87258 0.0028 . 559 50 50 GLN HA H 3.98881 0.00364 . 560 50 50 GLN HB2 H 1.99519 1.08963E-4 . 561 50 50 GLN HB3 H 2.23792 0.00319 . 562 50 50 GLN HG2 H 2.48835 0.00349 . 563 50 50 GLN HG3 H 2.48835 0.00349 . 564 50 50 GLN HE21 H 6.82717 0.00176 . 565 50 50 GLN HE22 H 8.07282 7.66537E-4 . 566 50 50 GLN C C 177.77919 0.000 . 567 50 50 GLN CA C 58.91818 0.04769 . 568 50 50 GLN CB C 28.25839 0.03483 . 569 50 50 GLN CG C 32.61042 0.0544 . 570 50 50 GLN N N 126.95814 0.01437 . 571 50 50 GLN NE2 N 112.10661 0.00798 . 572 51 51 GLN H H 8.42488 0.00264 . 573 51 51 GLN HA H 4.15258 0.00328 . 574 51 51 GLN HB2 H 2.09755 0.00588 . 575 51 51 GLN HB3 H 2.21244 0.00163 . 576 51 51 GLN HG2 H 2.36355 0.00299 . 577 51 51 GLN HG3 H 2.45433 0.0059 . 578 51 51 GLN HE21 H 6.86204 0.00149 . 579 51 51 GLN HE22 H 7.68331 7.32173E-4 . 580 51 51 GLN C C 179.00256 0.000 . 581 51 51 GLN CA C 59.1299 0.0334 . 582 51 51 GLN CB C 28.37007 0.07195 . 583 51 51 GLN CG C 35.00247 0.06131 . 584 51 51 GLN N N 117.76746 0.0077 . 585 51 51 GLN NE2 N 112.81404 0.00308 . 586 52 52 VAL H H 7.86433 0.00261 . 587 52 52 VAL HA H 3.56321 0.00287 . 588 52 52 VAL HB H 2.05681 0.00446 . 589 52 52 VAL HG1 H 0.9732 0.00631 . 590 52 52 VAL HG2 H 1.02671 0.00706 . 591 52 52 VAL C C 179.25193 0.000 . 592 52 52 VAL CA C 66.53016 0.04492 . 593 52 52 VAL CB C 31.61547 0.10288 . 594 52 52 VAL CG1 C 22.54993 0.06093 . 595 52 52 VAL CG2 C 22.49934 0.10927 . 596 52 52 VAL N N 122.14395 0.01544 . 597 53 53 PHE H H 8.29124 0.00332 . 598 53 53 PHE HA H 3.7758 0.00461 . 599 53 53 PHE HB2 H 2.79014 0.00337 . 600 53 53 PHE HB3 H 3.13884 0.00385 . 601 53 53 PHE HD1 H 6.58477 0.00627 . 602 53 53 PHE HE1 H 7.13803 0.00408 . 603 53 53 PHE HZ H 7.26152 0.00198 . 604 53 53 PHE C C 176.49681 0.000 . 605 53 53 PHE CA C 61.51698 0.05172 . 606 53 53 PHE CB C 39.10329 0.05592 . 607 53 53 PHE CD1 C 131.4958 2.6974E-6 . 608 53 53 PHE CE1 C 130.57228 8.52992E-6 . 609 53 53 PHE CZ C 129.67578 3.8147E-6 . 610 53 53 PHE N N 122.10437 0.02882 . 611 54 54 GLU H H 8.61332 0.00437 . 612 54 54 GLU HA H 3.69031 0.0041 . 613 54 54 GLU HB2 H 2.04088 0.00594 . 614 54 54 GLU HB3 H 2.13804 0.00501 . 615 54 54 GLU HG2 H 2.38535 0.00356 . 616 54 54 GLU HG3 H 2.69535 0.00358 . 617 54 54 GLU C C 179.45045 0.000 . 618 54 54 GLU CA C 59.84582 0.0259 . 619 54 54 GLU CB C 28.96059 0.0534 . 620 54 54 GLU CG C 36.84591 0.05456 . 621 54 54 GLU N N 118.75533 0.01484 . 622 55 55 ARG H H 8.00588 0.00296 . 623 55 55 ARG HA H 4.00728 0.00453 . 624 55 55 ARG HB2 H 1.88647 3.18735E-4 . 625 55 55 ARG HB3 H 1.95806 0.00262 . 626 55 55 ARG HG2 H 1.62733 0.00346 . 627 55 55 ARG HG3 H 1.78354 0.00482 . 628 55 55 ARG HD2 H 3.14513 0.00169 . 629 55 55 ARG HD3 H 3.20159 0.00184 . 630 55 55 ARG HE H 7.22364 0.00226 . 631 55 55 ARG C C 178.90834 0.000 . 632 55 55 ARG CA C 59.15023 0.04959 . 633 55 55 ARG CB C 29.84645 0.01367 . 634 55 55 ARG CG C 27.76553 0.07863 . 635 55 55 ARG CD C 43.5813 0.02132 . 636 55 55 ARG N N 119.0235 0.02772 . 637 55 55 ARG NE N 84.55975 0.01867 . 638 56 56 HIS H H 7.9214 0.00355 . 639 56 56 HIS HA H 4.11194 0.00591 . 640 56 56 HIS HB2 H 3.23452 0.00402 . 641 56 56 HIS HB3 H 3.52987 0.00569 . 642 56 56 HIS HD2 H 6.91659 0.00704 . 643 56 56 HIS HE1 H 7.94055 0.00438 . 644 56 56 HIS C C 178.07751 0.000 . 645 56 56 HIS CA C 60.35683 0.01766 . 646 56 56 HIS CB C 26.81747 0.08602 . 647 56 56 HIS CD2 C 127.75251 3.8147E-6 . 648 56 56 HIS CE1 C 140.13688 0.04162 . 649 56 56 HIS N N 119.51653 0.00994 . 650 57 57 VAL H H 8.1308 0.00323 . 651 57 57 VAL HA H 3.4444 0.00392 . 652 57 57 VAL HB H 1.99864 0.00241 . 653 57 57 VAL HG1 H 0.80743 0.00253 . 654 57 57 VAL HG2 H 1.02345 0.00292 . 655 57 57 VAL C C 177.84493 0.000 . 656 57 57 VAL CA C 67.38817 0.05151 . 657 57 57 VAL CB C 31.74857 0.02876 . 658 57 57 VAL CG1 C 22.24847 0.07039 . 659 57 57 VAL CG2 C 21.81885 0.08836 . 660 57 57 VAL N N 121.28015 0.01775 . 661 58 58 GLN H H 7.74464 0.00327 . 662 58 58 GLN HA H 3.99795 0.00449 . 663 58 58 GLN HB2 H 2.1261 0.00201 . 664 58 58 GLN HB3 H 2.1261 0.00201 . 665 58 58 GLN HG2 H 2.47153 0.01108 . 666 58 58 GLN HG3 H 2.49614 0.01081 . 667 58 58 GLN HE21 H 6.75171 0.00129 . 668 58 58 GLN HE22 H 7.58724 0.0052 . 669 58 58 GLN C C 178.68988 0.000 . 670 58 58 GLN CA C 57.95103 0.05037 . 671 58 58 GLN CB C 28.26028 0.02205 . 672 58 58 GLN CG C 33.66814 0.05779 . 673 58 58 GLN N N 115.27443 0.01364 . 674 58 58 GLN NE2 N 112.46942 0.00189 . 675 59 59 THR H H 7.65791 0.00252 . 676 59 59 THR HA H 4.07774 0.00314 . 677 59 59 THR HB H 4.00197 0.00447 . 678 59 59 THR HG1 H 1.26989 0.00337 . 679 59 59 THR C C 176.28038 0.000 . 680 59 59 THR CA C 65.18507 0.06476 . 681 59 59 THR CB C 69.18625 0.05678 . 682 59 59 THR CG2 C 21.42485 0.03739 . 683 59 59 THR N N 112.27113 0.01134 . 684 60 60 HIS H H 7.22607 0.00242 . 685 60 60 HIS HA H 4.36231 0.00215 . 686 60 60 HIS HB2 H 2.8459 0.00312 . 687 60 60 HIS HB3 H 2.91705 0.00317 . 688 60 60 HIS HD2 H 6.77552 0.00525 . 689 60 60 HIS HE1 H 7.91244 0.00329 . 690 60 60 HIS C C 175.30742 0.000 . 691 60 60 HIS CA C 57.05515 0.0094 . 692 60 60 HIS CB C 28.1858 0.06664 . 693 60 60 HIS CE1 C 140.27162 0.01788 . 694 60 60 HIS N N 117.38713 0.00899 . 695 61 61 PHE H H 7.60145 0.00533 . 696 61 61 PHE HA H 4.6475 0.00261 . 697 61 61 PHE HB2 H 2.95893 0.003 . 698 61 61 PHE HB3 H 3.30802 0.0044 . 699 61 61 PHE HD1 H 7.28831 0.00246 . 700 61 61 PHE HE1 H 7.22827 0.00153 . 701 61 61 PHE HZ H 6.77407 0.00221 . 702 61 61 PHE C C 175.79839 0.000 . 703 61 61 PHE CA C 57.75091 0.03772 . 704 61 61 PHE CB C 39.56871 0.0437 . 705 61 61 PHE CZ C 128.5171 6.87704E-6 . 706 61 61 PHE N N 118.10504 0.01146 . 707 62 62 ASP H H 8.02072 0.00354 . 708 62 62 ASP HA H 4.57731 0.00199 . 709 62 62 ASP HB2 H 2.64012 0.00321 . 710 62 62 ASP HB3 H 2.73596 0.00479 . 711 62 62 ASP C C 176.53087 0.000 . 712 62 62 ASP CA C 54.88789 0.01891 . 713 62 62 ASP CB C 41.20987 0.06891 . 714 62 62 ASP N N 120.97857 0.00966 . 715 63 63 GLN H H 8.27383 0.00283 . 716 63 63 GLN HA H 4.27122 0.00168 . 717 63 63 GLN HB2 H 1.99493 0.00492 . 718 63 63 GLN HB3 H 2.14189 0.00289 . 719 63 63 GLN HG2 H 2.3744 0.00381 . 720 63 63 GLN HG3 H 2.3744 0.00381 . 721 63 63 GLN HE21 H 6.82114 0.00122 . 722 63 63 GLN HE22 H 7.48643 0.00185 . 723 63 63 GLN C C 175.95492 0.000 . 724 63 63 GLN CA C 56.14722 0.05714 . 725 63 63 GLN CB C 29.18442 0.02653 . 726 63 63 GLN CG C 33.84739 0.02169 . 727 63 63 GLN N N 120.04274 0.01459 . 728 63 63 GLN NE2 N 112.55676 0.00299 . 729 64 64 ASN H H 8.40569 0.00227 . 730 64 64 ASN HA H 4.66762 0.0037 . 731 64 64 ASN HB2 H 2.75537 9.29775E-4 . 732 64 64 ASN HB3 H 2.81803 0.00215 . 733 64 64 ASN HD21 H 6.88103 0.00142 . 734 64 64 ASN HD22 H 7.6458 0.00231 . 735 64 64 ASN C C 175.15899 0.000 . 736 64 64 ASN CA C 53.64494 0.03634 . 737 64 64 ASN CB C 38.85467 0.04315 . 738 64 64 ASN N N 119.1495 0.01464 . 739 64 64 ASN ND2 N 113.08559 0.00233 . 740 65 65 VAL H H 7.90431 0.00277 . 741 65 65 VAL HA H 4.03895 0.00182 . 742 65 65 VAL HB H 2.0647 0.00185 . 743 65 65 VAL HG1 H 0.85711 0.00843 . 744 65 65 VAL HG2 H 0.884 0.00719 . 745 65 65 VAL C C 175.83463 0.000 . 746 65 65 VAL CA C 62.52299 0.01605 . 747 65 65 VAL CB C 32.58395 0.07757 . 748 65 65 VAL CG1 C 21.14591 0.000 . 749 65 65 VAL CG2 C 20.43507 8.92081E-7 . 750 65 65 VAL N N 119.68407 0.00961 . 751 66 66 LEU H H 8.11475 0.00521 . 752 66 66 LEU HA H 4.26743 0.00299 . 753 66 66 LEU HB2 H 1.3814 0.00456 . 754 66 66 LEU HB3 H 1.54489 0.00338 . 755 66 66 LEU HG H 1.54195 0.00392 . 756 66 66 LEU HD1 H 0.80901 0.00495 . 757 66 66 LEU HD2 H 0.87727 1.49012E-8 . 758 66 66 LEU C C 176.31587 0.000 . 759 66 66 LEU CA C 54.89876 0.03503 . 760 66 66 LEU CB C 42.40442 0.0981 . 761 66 66 LEU CG C 27.04214 0.09675 . 762 66 66 LEU CD1 C 23.41313 0.00356 . 763 66 66 LEU CD2 C 25.05238 3.37175E-7 . 764 66 66 LEU N N 124.81855 0.01223 . 765 67 67 ASN H H 8.05651 0.00169 . 766 67 67 ASN HA H 4.63536 0.00186 . 767 67 67 ASN HB2 H 2.59885 0.00376 . 768 67 67 ASN HB3 H 2.69164 0.00267 . 769 67 67 ASN HD21 H 6.81515 0.00105 . 770 67 67 ASN HD22 H 7.51475 8.6145E-4 . 771 67 67 ASN C C 174.31606 0.000 . 772 67 67 ASN CA C 52.96448 0.05644 . 773 67 67 ASN CB C 39.57611 0.06424 . 774 67 67 ASN N N 119.01186 0.00664 . 775 67 67 ASN ND2 N 113.07689 0.00497 . 776 68 68 PHE H H 8.20825 0.00167 . 777 68 68 PHE HA H 4.65383 5.09738E-4 . 778 68 68 PHE HB2 H 2.90819 0.00227 . 779 68 68 PHE HB3 H 3.22705 6.62312E-4 . 780 68 68 PHE HD1 H 7.23832 8.42937E-8 . 781 68 68 PHE C C 174.60965 0.000 . 782 68 68 PHE CA C 57.39657 0.0041 . 783 68 68 PHE CB C 39.7239 0.01887 . 784 68 68 PHE N N 121.18706 0.01101 . 785 69 69 ASP H H 7.9694 0.00178 . 786 69 69 ASP HA H 4.37476 0.0026 . 787 69 69 ASP HB2 H 2.56352 9.88431E-8 . 788 69 69 ASP HB3 H 2.65793 0.000 . 789 69 69 ASP CA C 55.82695 0.00215 . 790 69 69 ASP CB C 42.12595 0.00199 . 791 69 69 ASP N N 126.61022 0.02059 . stop_ save_