data_15373 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The prokaryotic Cys2His2 zinc finger adopts a novel fold as revealed by the NMR structure of A. tumefaciens Ros DNA binding domain ; _BMRB_accession_number 15373 _BMRB_flat_file_name bmr15373.str _Entry_type original _Submission_date 2007-07-10 _Accession_date 2007-07-10 _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 Malgieri Gaetano . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 429 "13C chemical shifts" 341 "15N chemical shifts" 85 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-03-13 original author . stop_ _Original_release_date 2008-03-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The prokaryotic Cys2His2 zinc finger adopts a novel fold as revealed by the NMR structure of A.tumefaciens Ros DNA binding domain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17956987 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Malgieri Gaetano . . 2 Russo L. . . 3 Esposito S. . . 4 Baglivo I. . . 5 Zaccaro L. . . 6 Pedone E. M. . 7 'Di Blasio' B. . . 8 Isernia C. . . 9 Pedone P. V. . 10 Fattorusso R. . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_volume 104 _Journal_issue 44 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 17341 _Page_last 17346 _Year 2007 _Details . loop_ _Keyword 'Agrobacterium tumefaciens' 'Cys2His2 zinc finger' 'DNA binding proteins' 'NMR spectroscopy' 'Ros protein' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Ros87 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Ros87 polypeptide' $Ros87_polypeptide 'ZINC ION' $ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Trascriptional regulation' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Ros87_polypeptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ros87_polypeptide _Molecular_mass 9959.560 _Mol_thiol_state 'all free' loop_ _Biological_function 'Transcriptional regulatory protein' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 87 _Mol_residue_sequence ; AVNVEKQKPAVSVRKSVQDD HIVCLECGGSFKSLKRHLTT HHSMTPEEYREKWDLPVDYP MVAPAYAEARSRLAKEMGLG QRRKANR ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 VAL 3 ASN 4 VAL 5 GLU 6 LYS 7 GLN 8 LYS 9 PRO 10 ALA 11 VAL 12 SER 13 VAL 14 ARG 15 LYS 16 SER 17 VAL 18 GLN 19 ASP 20 ASP 21 HIS 22 ILE 23 VAL 24 CYS 25 LEU 26 GLU 27 CYS 28 GLY 29 GLY 30 SER 31 PHE 32 LYS 33 SER 34 LEU 35 LYS 36 ARG 37 HIS 38 LEU 39 THR 40 THR 41 HIS 42 HIS 43 SER 44 MET 45 THR 46 PRO 47 GLU 48 GLU 49 TYR 50 ARG 51 GLU 52 LYS 53 TRP 54 ASP 55 LEU 56 PRO 57 VAL 58 ASP 59 TYR 60 PRO 61 MET 62 VAL 63 ALA 64 PRO 65 ALA 66 TYR 67 ALA 68 GLU 69 ALA 70 ARG 71 SER 72 ARG 73 LEU 74 ALA 75 LYS 76 GLU 77 MET 78 GLY 79 LEU 80 GLY 81 GLN 82 ARG 83 ARG 84 LYS 85 ALA 86 ASN 87 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2JSP "The Prokaryotic Cys2his2 Zinc Finger Adopts A Novel Fold As Revealed By The Nmr Structure Of A. Tumefaciens Ros Dna Binding Dom" 100.00 87 100.00 100.00 1.97e-57 EMBL CAA58116 "rosAR [Agrobacterium tumefaciens]" 100.00 142 98.85 98.85 1.73e-56 EMBL CDI07817 "putative transcriptional regulatory protein, Ros/MucR family [Rhizobium sp. IRBG74]" 100.00 142 98.85 98.85 1.73e-56 EMBL CDN91482 "Transcriptional regulatory protein rosAr [Agrobacterium tumefaciens]" 100.00 142 98.85 100.00 7.08e-57 GB AAA22106 "ros protein [Agrobacterium tumefaciens]" 100.00 142 100.00 100.00 1.13e-57 GB AAK86720 "transcriptional regulator [Agrobacterium fabrum str. C58]" 100.00 142 98.85 100.00 7.08e-57 GB ADY63837 "Transcriptional regulatory protein [Agrobacterium sp. H13-3]" 100.00 142 100.00 100.00 1.13e-57 GB AHK00781 "transcriptional regulator [Agrobacterium tumefaciens LBA4213 (Ach5)]" 100.00 142 100.00 100.00 1.13e-57 GB AKC06614 "transcriptional regulator [Agrobacterium tumefaciens]" 100.00 142 100.00 100.00 1.13e-57 REF NP_353935 "transcriptional regulator [Agrobacterium fabrum str. C58]" 100.00 142 98.85 100.00 7.08e-57 REF WP_003497181 "MULTISPECIES: transcriptional regulator [Agrobacterium]" 100.00 142 98.85 100.00 6.85e-57 REF WP_003509257 "MULTISPECIES: transcriptional regulator [Agrobacterium]" 100.00 142 98.85 100.00 7.08e-57 REF WP_003512037 "MULTISPECIES: transcriptional regulator [Agrobacterium]" 100.00 142 100.00 100.00 1.13e-57 REF WP_004440665 "MULTISPECIES: transcriptional regulator [Rhizobium/Agrobacterium group]" 100.00 142 98.85 98.85 1.73e-56 SP P55324 "RecName: Full=Transcriptional regulatory protein rosAr" 100.00 142 98.85 98.85 1.73e-56 SP Q04152 "RecName: Full=Transcriptional regulatory protein ros" 100.00 142 100.00 100.00 1.13e-57 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 . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jun 22 03:38:33 2007 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN N 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 $Ros87_polypeptide 'Agrobacterium tumefaciens' 358 Bacteria . Agrobacterium tumefaciens 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 $Ros87_polypeptide 'recombinant technology' . Escherichia coli . pET-11d stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20 mM phosphate buffer (pH=6.8), 0.2 M NaCl' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ros87_polypeptide 1 mM '[U-100% 15N]' $ZN 1 mM . 'phosphate buffer' 20 mM . NaCl 0.2 M . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '20 mM phosphate buffer (pH=6.8), 0.2 M NaCl' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ros87_polypeptide 1 mM '[U-100% 13C; U-100% 15N]' $ZN 1 mM . 'phosphate buffer' 20 mM . NaCl 0.2 M . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '20 mM phosphate buffer (pH=6.8), 0.2 M NaCl' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ros87_polypeptide 1 mM 'natural abundance' $ZN 1 mM . 'phosphate buffer' 20 mM . NaCl 0.2 M . stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . 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_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'structure validation' stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_ModelFree _Saveframe_category software _Name ModelFree _Version . loop_ _Vendor _Address _Electronic_address Palmer . . stop_ loop_ _Task 'Calculation dynamic parameters' 'data analysis' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' 'figure realization' 'structure visualization' stop_ _Details . save_ save_SPDB _Saveframe_category software _Name SPDB _Version . loop_ _Vendor _Address _Electronic_address 'Guex, N. and Peitsch, M. C.' . . stop_ loop_ _Task 'Energy minimization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_CBCANH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $sample_2 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNHA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_IPAP_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC IPAP' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_IPAP_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC IPAP' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.2 . M pH 6.8 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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-1H NOESY' '3D CBCANH' '3D 1H-13C NOESY' '3D 1H-15N NOESY' '3D CCH-TOCSY' stop_ loop_ _Sample_label $sample_3 $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Ros87 polypeptide' _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 VAL H H 8.42 0.01 1 2 2 2 VAL HA H 4.52 0.01 1 3 2 2 VAL HB H 2.11 0.01 1 4 2 2 VAL HG1 H 0.95 0.01 2 5 2 2 VAL N N 136.29 0.30 1 6 3 3 ASN H H 8.46 0.01 1 7 3 3 ASN HA H 4.62 0.01 1 8 3 3 ASN HB2 H 2.71 0.01 2 9 3 3 ASN HB3 H 2.65 0.01 2 10 3 3 ASN C C 174.54 0.30 1 11 4 4 VAL H H 8.13 0.01 1 12 4 4 VAL HA H 4.03 0.01 1 13 4 4 VAL HB H 2.01 0.01 1 14 4 4 VAL HG1 H 0.82 0.01 2 15 4 4 VAL HG2 H 0.81 0.01 2 16 4 4 VAL C C 176.14 0.30 1 17 4 4 VAL CA C 61.98 0.30 1 18 4 4 VAL CB C 32.09 0.30 1 19 4 4 VAL CG1 C 20.37 0.30 2 20 4 4 VAL CG2 C 20.37 0.30 2 21 4 4 VAL N N 120.96 0.15 1 22 5 5 GLU H H 8.37 0.01 1 23 5 5 GLU HA H 4.16 0.01 1 24 5 5 GLU HB3 H 1.92 0.01 2 25 5 5 GLU HG3 H 2.16 0.01 2 26 5 5 GLU C C 176.32 0.30 1 27 5 5 GLU CA C 56.12 0.30 1 28 5 5 GLU CB C 30.33 0.30 1 29 5 5 GLU CG C 36.19 0.30 1 30 5 5 GLU N N 124.40 0.15 1 31 6 6 LYS H H 8.22 0.01 1 32 6 6 LYS HA H 4.13 0.01 1 33 6 6 LYS HB3 H 1.70 0.01 2 34 6 6 LYS HD3 H 1.59 0.01 2 35 6 6 LYS HE3 H 2.80 0.01 2 36 6 6 LYS HG3 H 1.33 0.01 2 37 6 6 LYS C C 175.97 0.30 1 38 6 6 LYS CA C 56.12 0.30 1 39 6 6 LYS CB C 33.26 0.30 1 40 6 6 LYS CD C 29.16 0.30 1 41 6 6 LYS CE C 42.64 0.30 1 42 6 6 LYS CG C 24.47 0.30 1 43 6 6 LYS N N 122.69 0.15 1 44 7 7 GLN H H 8.28 0.01 1 45 7 7 GLN HA H 4.17 0.01 1 46 7 7 GLN HB3 H 1.87 0.01 2 47 7 7 GLN HE21 H 7.54 0.01 2 48 7 7 GLN HE22 H 6.85 0.01 2 49 7 7 GLN HG3 H 2.38 0.01 2 50 7 7 GLN CA C 56.12 0.30 1 51 7 7 GLN CB C 29.16 0.30 1 52 7 7 GLN CG C 36.19 0.30 1 53 7 7 GLN N N 123.00 0.15 1 54 8 8 LYS HA H 4.37 0.01 1 55 8 8 LYS HB2 H 1.85 0.01 2 56 8 8 LYS HB3 H 1.76 0.01 2 57 8 8 LYS HD3 H 1.70 0.01 2 58 8 8 LYS HE3 H 3.02 0.01 2 59 8 8 LYS HG3 H 1.45 0.01 2 60 8 8 LYS CA C 53.77 0.30 1 61 8 8 LYS CB C 32.09 0.30 1 62 8 8 LYS CD C 29.16 0.30 1 63 8 8 LYS CE C 42.64 0.30 1 64 8 8 LYS CG C 24.47 0.30 1 65 9 9 PRO HA H 4.07 0.01 1 66 9 9 PRO HB2 H 2.04 0.01 1 67 9 9 PRO HB3 H 1.67 0.01 1 68 9 9 PRO HD2 H 3.90 0.01 2 69 9 9 PRO HG3 H 1.86 0.01 2 70 9 9 PRO C C 177.59 0.30 1 71 9 9 PRO CA C 62.57 0.30 1 72 9 9 PRO CB C 31.50 0.30 1 73 9 9 PRO CD C 50.26 0.30 1 74 9 9 PRO CG C 26.81 0.30 1 75 10 10 ALA H H 8.39 0.01 1 76 10 10 ALA HA H 3.92 0.01 1 77 10 10 ALA HB H 1.16 0.01 1 78 10 10 ALA C C 177.63 0.30 1 79 10 10 ALA CA C 54.36 0.30 1 80 10 10 ALA CB C 18.61 0.30 1 81 10 10 ALA N N 122.81 0.15 1 82 11 11 VAL H H 7.30 0.01 1 83 11 11 VAL HA H 4.09 0.01 1 84 11 11 VAL HB H 1.91 0.01 1 85 11 11 VAL HG1 H 0.66 0.01 2 86 11 11 VAL HG2 H 0.59 0.01 2 87 11 11 VAL C C 173.63 0.30 1 88 11 11 VAL CA C 59.05 0.30 1 89 11 11 VAL CB C 34.43 0.30 1 90 11 11 VAL CG1 C 20.95 0.30 2 91 11 11 VAL CG2 C 19.78 0.30 2 92 11 11 VAL N N 110.83 0.15 1 93 12 12 SER H H 8.02 0.01 1 94 12 12 SER HA H 4.26 0.01 1 95 12 12 SER HB2 H 3.92 0.01 2 96 12 12 SER HB3 H 3.73 0.01 2 97 12 12 SER C C 176.39 0.30 1 98 12 12 SER CA C 57.29 0.30 1 99 12 12 SER CB C 63.74 0.30 1 100 12 12 SER N N 115.31 0.15 1 101 13 13 VAL H H 8.66 0.01 1 102 13 13 VAL HA H 3.51 0.01 1 103 13 13 VAL HB H 2.04 0.01 1 104 13 13 VAL HG1 H 1.03 0.01 2 105 13 13 VAL HG2 H 1.00 0.01 2 106 13 13 VAL CA C 66.08 0.30 1 107 13 13 VAL CB C 31.50 0.30 1 108 13 13 VAL CG1 C 22.13 0.30 2 109 13 13 VAL CG2 C 20.95 0.30 2 110 13 13 VAL N N 124.93 0.15 1 111 14 14 ARG H H 8.62 0.01 1 112 14 14 ARG HA H 4.38 0.01 1 113 14 14 ARG HB2 H 1.89 0.01 2 114 14 14 ARG HB3 H 1.79 0.01 2 115 14 14 ARG HD3 H 3.32 0.01 2 116 14 14 ARG HG3 H 1.70 0.01 2 117 14 14 ARG C C 176.86 0.30 1 118 15 15 LYS H H 7.72 0.01 1 119 15 15 LYS HA H 4.43 0.01 1 120 15 15 LYS HB3 H 1.40 0.01 2 121 15 15 LYS HD3 H 1.33 0.01 2 122 15 15 LYS HE3 H 3.02 0.01 2 123 15 15 LYS HG3 H 1.62 0.01 2 124 15 15 LYS C C 176.93 0.30 1 125 15 15 LYS CA C 56.12 0.30 1 126 15 15 LYS CB C 32.68 0.30 1 127 15 15 LYS CD C 28.57 0.30 1 128 15 15 LYS CG C 24.47 0.30 1 129 15 15 LYS N N 118.95 0.15 1 130 16 16 SER H H 7.82 0.01 1 131 16 16 SER HA H 4.07 0.01 1 132 16 16 SER HB2 H 4.12 0.01 2 133 16 16 SER HB3 H 3.86 0.01 2 134 16 16 SER C C 172.65 0.30 1 135 16 16 SER CA C 60.22 0.30 1 136 16 16 SER CB C 63.74 0.30 1 137 16 16 SER N N 114.64 0.15 1 138 17 17 VAL H H 7.76 0.01 1 139 17 17 VAL HA H 5.15 0.01 1 140 17 17 VAL HB H 1.89 0.01 1 141 17 17 VAL HG2 H 0.69 0.01 2 142 17 17 VAL C C 175.53 0.30 1 143 17 17 VAL CA C 62.57 0.30 1 144 17 17 VAL CB C 32.09 0.30 1 145 17 17 VAL CG1 C 20.95 0.30 2 146 17 17 VAL N N 121.12 0.15 1 147 18 18 GLN H H 8.11 0.01 1 148 18 18 GLN HA H 4.41 0.01 1 149 18 18 GLN HB2 H 1.99 0.01 2 150 18 18 GLN HB3 H 1.00 0.01 2 151 18 18 GLN HE21 H 7.17 0.01 2 152 18 18 GLN HE22 H 6.80 0.01 2 153 18 18 GLN HG2 H 2.15 0.01 2 154 18 18 GLN HG3 H 1.91 0.01 2 155 18 18 GLN C C 174.68 0.30 1 156 18 18 GLN CA C 53.19 0.30 1 157 18 18 GLN CB C 29.16 0.30 1 158 18 18 GLN CG C 33.26 0.30 1 159 18 18 GLN N N 126.04 0.15 1 160 18 18 GLN NE2 N 112.47 0.15 1 161 19 19 ASP H H 8.27 0.01 1 162 19 19 ASP HA H 4.19 0.01 1 163 19 19 ASP HB3 H 2.48 0.01 2 164 19 19 ASP C C 176.20 0.30 1 165 19 19 ASP CA C 57.29 0.30 1 166 19 19 ASP CB C 40.88 0.30 1 167 19 19 ASP N N 117.47 0.15 1 168 20 20 ASP H H 7.99 0.01 1 169 20 20 ASP HA H 4.53 0.01 1 170 20 20 ASP HB2 H 2.89 0.01 2 171 20 20 ASP HB3 H 2.49 0.01 2 172 20 20 ASP C C 175.66 0.30 1 173 20 20 ASP CA C 52.60 0.30 1 174 20 20 ASP CB C 41.47 0.30 1 175 20 20 ASP N N 110.77 0.15 1 176 21 21 HIS H H 7.16 0.01 1 177 21 21 HIS HA H 4.57 0.01 1 178 21 21 HIS HB2 H 3.04 0.01 2 179 21 21 HIS HB3 H 2.58 0.01 2 180 21 21 HIS HD2 H 6.33 0.01 1 181 21 21 HIS HE1 H 7.82 0.01 1 182 21 21 HIS C C 170.53 0.30 1 183 21 21 HIS CA C 56.12 0.30 1 184 21 21 HIS CB C 30.92 0.30 1 185 21 21 HIS CD2 C 123.43 0.3 1 186 21 21 HIS CE1 C 138.03 0.3 1 187 21 21 HIS N N 113.65 0.15 1 188 21 21 HIS ND1 N 183.14 0.15 1 189 21 21 HIS NE2 N 212.07 0.15 1 190 22 22 ILE H H 9.15 0.01 1 191 22 22 ILE HA H 4.62 0.01 1 192 22 22 ILE HB H 1.44 0.01 1 193 22 22 ILE HD1 H 0.53 0.01 1 194 22 22 ILE HG12 H 1.31 0.01 2 195 22 22 ILE HG13 H 0.92 0.01 2 196 22 22 ILE HG2 H 1.00 0.01 1 197 22 22 ILE C C 175.16 0.30 1 198 22 22 ILE CA C 59.05 0.30 1 199 22 22 ILE CB C 41.47 0.30 1 200 22 22 ILE CD1 C 13.33 0.30 1 201 22 22 ILE CG1 C 28.57 0.30 1 202 22 22 ILE CG2 C 19.20 0.30 1 203 22 22 ILE N N 119.32 0.15 1 204 23 23 VAL H H 9.10 0.01 1 205 23 23 VAL HA H 4.58 0.01 1 206 23 23 VAL HB H 1.68 0.01 1 207 23 23 VAL HG1 H 0.88 0.01 2 208 23 23 VAL HG2 H 0.61 0.01 2 209 23 23 VAL C C 175.73 0.30 1 210 23 23 VAL CA C 61.39 0.30 1 211 23 23 VAL CB C 32.68 0.30 1 212 23 23 VAL CG2 C 20.95 0.30 2 213 23 23 VAL N N 127.13 0.15 1 214 24 24 CYS H H 9.04 0.01 1 215 24 24 CYS HA H 4.24 0.01 1 216 24 24 CYS HB2 H 3.28 0.01 2 217 24 24 CYS HB3 H 2.65 0.01 2 218 24 24 CYS C C 177.55 0.30 1 219 24 24 CYS CA C 59.64 0.30 1 220 24 24 CYS CB C 30.92 0.30 1 221 24 24 CYS N N 129.06 0.15 1 222 25 25 LEU H H 9.27 0.01 1 223 25 25 LEU HA H 3.70 0.01 1 224 25 25 LEU HB2 H 0.36 0.01 2 225 25 25 LEU HB3 H -0.27 0.01 2 226 25 25 LEU HD2 H 0.428 0.01 2 227 25 25 LEU HG H 0.17 0.01 1 228 25 25 LEU C C 178.21 0.30 1 229 25 25 LEU CA C 56.71 0.30 1 230 25 25 LEU CB C 39.12 0.30 1 231 25 25 LEU CD1 C 22.71 0.30 1 232 25 25 LEU CG C 25.64 0.30 1 233 25 25 LEU N N 130.83 0.15 1 234 26 26 GLU H H 9.01 0.01 1 235 26 26 GLU HA H 4.07 0.01 1 236 26 26 GLU HB2 H 1.65 0.01 2 237 26 26 GLU HB3 H 1.45 0.01 2 238 26 26 GLU HG3 H 2.20 0.01 2 239 26 26 GLU C C 177.36 0.30 1 240 26 26 GLU CA C 58.46 0.30 1 241 26 26 GLU CB C 29.75 0.30 1 242 26 26 GLU CG C 36.19 0.30 1 243 26 26 GLU N N 117.40 0.15 1 244 27 27 CYS H H 7.87 0.01 1 245 27 27 CYS HA H 5.18 0.01 1 246 27 27 CYS HB2 H 3.49 0.01 2 247 27 27 CYS HB3 H 3.13 0.01 2 248 27 27 CYS C C 176.48 0.30 1 249 27 27 CYS CA C 57.88 0.30 1 250 27 27 CYS CB C 32.68 0.30 1 251 27 27 CYS N N 112.59 0.15 1 252 28 28 GLY H H 8.51 0.01 1 253 28 28 GLY HA2 H 4.09 0.01 2 254 28 28 GLY HA3 H 3.53 0.01 2 255 28 28 GLY C C 173.99 0.30 1 256 28 28 GLY CA C 46.16 0.30 1 257 28 28 GLY N N 114.24 0.15 1 258 29 29 GLY H H 8.52 0.01 1 259 29 29 GLY HA2 H 3.92 0.01 2 260 29 29 GLY HA3 H 3.39 0.01 2 261 29 29 GLY C C 170.89 0.30 1 262 29 29 GLY CA C 44.40 0.30 1 263 29 29 GLY N N 110.26 0.15 1 264 30 30 SER H H 7.53 0.01 1 265 30 30 SER HA H 4.78 0.01 1 266 30 30 SER HB2 H 3.16 0.01 2 267 30 30 SER HB3 H 2.99 0.01 2 268 30 30 SER C C 173.45 0.30 1 269 30 30 SER CA C 57.29 0.30 1 270 30 30 SER CB C 64.32 0.30 1 271 30 30 SER N N 115.29 0.15 1 272 31 31 PHE H H 8.88 0.01 1 273 31 31 PHE HA H 4.61 0.01 1 274 31 31 PHE HB2 H 3.14 0.01 2 275 31 31 PHE HB3 H 2.06 0.01 2 276 31 31 PHE HD2 H 6.84 0.01 3 277 31 31 PHE HE2 H 6.46 0.01 3 278 31 31 PHE HZ H 6.50 0.01 1 279 31 31 PHE C C 175.05 0.30 1 280 31 31 PHE CA C 57.29 0.30 1 281 31 31 PHE CB C 43.81 0.30 1 282 31 31 PHE CD2 C 132.33 0.3 3 283 31 31 PHE CE2 C 131.44 0.3 3 284 31 31 PHE N N 120.66 0.15 1 285 32 32 LYS H H 8.78 0.01 1 286 32 32 LYS HA H 4.12 0.01 1 287 32 32 LYS HB3 H 1.31 0.01 2 288 32 32 LYS HD3 H 1.57 0.01 2 289 32 32 LYS HE3 H 2.68 0.01 2 290 32 32 LYS HG3 H 1.23 0.01 2 291 32 32 LYS C C 175.86 0.30 1 292 32 32 LYS CA C 59.71 0.30 1 293 32 32 LYS CB C 31.09 0.30 1 294 32 32 LYS CD C 29.16 0.30 1 295 32 32 LYS CE C 42.05 0.30 1 296 32 32 LYS CG C 25.06 0.30 1 297 32 32 LYS N N 121.93 0.15 1 298 33 33 SER H H 7.57 0.01 1 299 33 33 SER HA H 5.02 0.01 1 300 33 33 SER HB3 H 3.81 0.01 2 301 33 33 SER C C 175.63 0.30 1 302 33 33 SER CA C 55.53 0.30 1 303 33 33 SER CB C 63.74 0.30 1 304 33 33 SER N N 108.66 0.15 1 305 34 34 LEU H H 8.73 0.01 1 306 34 34 LEU HA H 4.07 0.01 1 307 34 34 LEU HB2 H 1.76 0.01 2 308 34 34 LEU HB3 H 1.46 0.01 2 309 34 34 LEU HD1 H 0.90 0.01 2 310 34 34 LEU HD2 H 0.76 0.01 2 311 34 34 LEU C C 178.01 0.30 1 312 34 34 LEU CA C 56.12 0.30 1 313 34 34 LEU CB C 43.81 0.30 1 314 34 34 LEU CD1 C 24.47 0.30 2 315 34 34 LEU CD2 C 23.30 0.30 2 316 34 34 LEU CG C 26.82 0.30 1 317 34 34 LEU N N 127.51 0.15 1 318 35 35 LYS H H 7.97 0.01 1 319 35 35 LYS HA H 3.67 0.01 1 320 35 35 LYS HB3 H 1.74 0.01 2 321 35 35 LYS HD3 H 1.59 0.01 2 322 35 35 LYS HE3 H 2.89 0.01 2 323 35 35 LYS HG3 H 1.27 0.01 2 324 35 35 LYS CA C 61.39 0.30 1 325 35 35 LYS CB C 32.09 0.30 1 326 35 35 LYS CD C 29.15 0.30 1 327 35 35 LYS CG C 25.06 0.30 1 328 35 35 LYS N N 117.73 0.15 1 329 36 36 ARG H H 8.29 0.01 1 330 36 36 ARG HA H 4.26 0.01 1 331 36 36 ARG HB2 H 1.87 0.01 2 332 36 36 ARG HD3 H 3.32 0.01 2 333 36 36 ARG HG2 H 1.70 0.01 2 334 36 36 ARG CA C 59.05 0.30 1 335 36 36 ARG N N 119.04 0.15 1 336 37 37 HIS H H 7.71 0.01 1 337 37 37 HIS HA H 3.97 0.01 1 338 37 37 HIS HB2 H 2.62 0.01 2 339 37 37 HIS HB3 H 2.46 0.01 2 340 37 37 HIS HD2 H 6.41 0.01 1 341 37 37 HIS HE1 H 7.22 0.01 1 342 37 37 HIS C C 176.63 0.30 1 343 37 37 HIS CA C 59.05 0.30 1 344 37 37 HIS CB C 27.40 0.30 1 345 37 37 HIS CD2 C 125.76 0.3 1 346 37 37 HIS CE1 C 139.82 0.3 1 347 37 37 HIS N N 118.77 0.15 1 348 37 37 HIS ND1 N 173.82 0.15 1 349 37 37 HIS NE2 N 215.24 0.15 1 350 38 38 LEU H H 8.60 0.01 1 351 38 38 LEU HA H 3.64 0.01 1 352 38 38 LEU HB2 H 1.75 0.01 2 353 38 38 LEU HB3 H 1.26 0.01 2 354 38 38 LEU HD1 H 0.19 0.01 2 355 38 38 LEU HD2 H 0.51 0.01 2 356 38 38 LEU C C 180.24 0.30 1 357 38 38 LEU CA C 58.46 0.30 1 358 38 38 LEU CB C 41.47 0.30 1 359 38 38 LEU CD1 C 23.30 0.30 2 360 38 38 LEU CG C 25.06 0.30 1 361 38 38 LEU N N 117.67 0.15 1 362 39 39 THR H H 7.55 0.01 1 363 39 39 THR HA H 3.99 0.01 1 364 39 39 THR HB H 4.19 0.01 1 365 39 39 THR HG2 H 1.23 0.01 1 366 39 39 THR C C 176.75 0.30 1 367 39 39 THR CA C 66.09 0.30 1 368 39 39 THR CB C 69.01 0.30 1 369 39 39 THR CG2 C 20.96 0.30 1 370 39 39 THR N N 112.93 0.15 1 371 40 40 THR H H 8.21 0.01 1 372 40 40 THR HA H 4.01 0.01 1 373 40 40 THR HG2 H 1.14 0.01 1 374 40 40 THR C C 176.33 0.30 1 375 40 40 THR CA C 64.91 0.30 1 376 40 40 THR CB C 69.01 0.30 1 377 40 40 THR CG2 C 21.54 0.30 1 378 40 40 THR N N 113.31 0.15 1 379 41 41 HIS H H 8.39 0.01 1 380 41 41 HIS HA H 4.32 0.01 1 381 41 41 HIS HB2 H 2.00 0.01 2 382 41 41 HIS HB3 H 1.97 0.01 2 383 41 41 HIS HD2 H 6.37 0.01 1 384 41 41 HIS HE1 H 7.70 0.01 1 385 41 41 HIS C C 176.28 0.30 1 386 41 41 HIS CA C 57.88 0.30 1 387 41 41 HIS CB C 30.92 0.30 1 388 41 41 HIS CD2 C 118.54 0.3 1 389 41 41 HIS CE1 C 139.24 0.3 1 390 41 41 HIS N N 119.14 0.15 1 391 41 41 HIS ND1 N 229.02 0.15 1 392 41 41 HIS NE2 N 177.27 0.15 1 393 42 42 HIS H H 6.57 0.01 1 394 42 42 HIS HA H 4.99 0.01 1 395 42 42 HIS HB2 H 3.41 0.01 2 396 42 42 HIS HB3 H 3.02 0.01 2 397 42 42 HIS HD2 H 6.27 0.01 1 398 42 42 HIS HE1 H 8.13 0.01 1 399 42 42 HIS C C 173.36 0.30 1 400 42 42 HIS CA C 53.78 0.30 1 401 42 42 HIS CB C 29.75 0.30 1 402 42 42 HIS CD2 C 127.69 0.3 1 403 42 42 HIS CE1 C 140.65 0.3 1 404 42 42 HIS N N 111.40 0.15 1 405 42 42 HIS ND1 N 173.08 0.15 2 406 42 42 HIS NE2 N 214.54 0.15 2 407 43 43 SER H H 7.36 0.01 1 408 43 43 SER HA H 4.17 0.01 1 409 43 43 SER HB2 H 4.01 0.01 2 410 43 43 SER HB3 H 3.84 0.01 2 411 43 43 SER C C 173.39 0.30 1 412 43 43 SER CA C 58.46 0.30 1 413 43 43 SER CB C 61.39 0.30 1 414 43 43 SER N N 113.94 0.15 1 415 44 44 MET H H 7.70 0.01 1 416 44 44 MET HA H 4.96 0.01 1 417 44 44 MET HB2 H 2.01 0.01 2 418 44 44 MET HB3 H 1.69 0.01 2 419 44 44 MET HE H 2.00 0.01 1 420 44 44 MET HG2 H 2.51 0.01 2 421 44 44 MET HG3 H 2.44 0.01 2 422 44 44 MET C C 174.95 0.30 1 423 44 44 MET CA C 53.78 0.30 1 424 44 44 MET CB C 38.54 0.30 1 425 44 44 MET CE C 16.85 0.30 1 426 44 44 MET CG C 31.50 0.30 1 427 44 44 MET N N 117.75 0.15 1 428 45 45 THR H H 8.42 0.01 1 429 45 45 THR HA H 4.65 0.01 1 430 45 45 THR HB H 4.68 0.01 1 431 45 45 THR HG2 H 1.25 0.01 1 432 45 45 THR CA C 59.05 0.30 1 433 45 45 THR CB C 69.01 0.30 1 434 45 45 THR CG2 C 21.54 0.30 1 435 45 45 THR N N 111.64 0.15 1 436 46 46 PRO HA H 3.97 0.01 1 437 46 46 PRO HB2 H 2.46 0.01 2 438 46 46 PRO HB3 H 1.96 0.01 2 439 46 46 PRO HD2 H 4.03 0.01 2 440 46 46 PRO HD3 H 3.87 0.01 2 441 46 46 PRO HG2 H 2.27 0.01 2 442 46 46 PRO HG3 H 1.75 0.01 2 443 46 46 PRO CA C 66.08 0.30 1 444 46 46 PRO CB C 32.68 0.30 1 445 46 46 PRO CD C 50.26 0.30 1 446 46 46 PRO CG C 28.57 0.30 1 447 47 47 GLU H H 8.79 0.01 1 448 47 47 GLU HA H 3.97 0.01 1 449 47 47 GLU HB2 H 2.02 0.01 2 450 47 47 GLU HB3 H 1.93 0.01 2 451 47 47 GLU HG2 H 2.48 0.01 2 452 47 47 GLU HG3 H 2.25 0.01 2 453 47 47 GLU C C 179.61 0.30 1 454 47 47 GLU CA C 60.81 0.30 1 455 47 47 GLU CB C 28.57 0.30 1 456 47 47 GLU CG C 37.36 0.30 1 457 47 47 GLU N N 115.84 0.15 1 458 48 48 GLU H H 7.83 0.01 1 459 48 48 GLU HA H 3.95 0.01 1 460 48 48 GLU HB2 H 2.27 0.01 2 461 48 48 GLU HB3 H 1.91 0.01 2 462 48 48 GLU HG2 H 2.28 0.01 2 463 48 48 GLU C C 179.38 0.30 1 464 48 48 GLU CA C 59.05 0.30 1 465 48 48 GLU CB C 30.33 0.30 1 466 48 48 GLU CG C 36.78 0.30 1 467 48 48 GLU N N 120.94 0.15 1 468 49 49 TYR H H 8.24 0.01 1 469 49 49 TYR HA H 4.16 0.01 1 470 49 49 TYR HB2 H 3.13 0.01 2 471 49 49 TYR HB3 H 2.92 0.01 2 472 49 49 TYR HD1 H 6.42 0.01 3 473 49 49 TYR HE1 H 7.13 0.01 3 474 49 49 TYR HH H 10.99 0.01 1 475 49 49 TYR C C 176.72 0.30 1 476 49 49 TYR CA C 61.98 0.30 1 477 49 49 TYR CB C 39.71 0.30 1 478 49 49 TYR CD2 C 132.16 0.3 3 479 49 49 TYR CE1 C 118.68 0.3 3 480 49 49 TYR N N 122.11 0.15 1 481 50 50 ARG H H 8.66 0.01 1 482 50 50 ARG HA H 3.69 0.01 1 483 50 50 ARG HB2 H 1.87 0.01 2 484 50 50 ARG HB3 H 1.72 0.01 2 485 50 50 ARG HD2 H 3.24 0.01 2 486 50 50 ARG HD3 H 3.49 0.01 2 487 50 50 ARG HE H 7.47 0.01 1 488 50 50 ARG HG2 H 2.12 0.01 2 489 50 50 ARG HG3 H 1.23 0.01 2 490 50 50 ARG C C 178.76 0.30 1 491 50 50 ARG CA C 60.22 0.30 1 492 50 50 ARG CB C 29.74 0.30 1 493 50 50 ARG CD C 43.22 0.30 1 494 50 50 ARG CG C 28.57 0.30 1 495 50 50 ARG N N 116.17 0.15 1 496 51 51 GLU H H 7.73 0.01 1 497 51 51 GLU HA H 3.99 0.01 1 498 51 51 GLU HB2 H 1.91 0.01 2 499 51 51 GLU HG2 H 2.22 0.01 2 500 51 51 GLU HG3 H 2.08 0.01 2 501 51 51 GLU C C 179.23 0.30 1 502 51 51 GLU CA C 59.05 0.30 1 503 51 51 GLU CB C 29.74 0.30 1 504 51 51 GLU CG C 36.19 0.30 1 505 51 51 GLU N N 116.97 0.15 1 506 52 52 LYS H H 7.96 0.01 1 507 52 52 LYS HA H 3.61 0.01 1 508 52 52 LYS HB2 H 1.58 0.01 2 509 52 52 LYS HB3 H 1.34 0.01 2 510 52 52 LYS HD2 H 1.24 0.01 2 511 52 52 LYS HD3 H 1.59 0.01 2 512 52 52 LYS HE2 H 2.48 0.01 2 513 52 52 LYS HE3 H 1.88 0.01 2 514 52 52 LYS HG2 H 0.51 0.01 2 515 52 52 LYS HG3 H -0.32 0.01 2 516 52 52 LYS C C 177.90 0.30 1 517 52 52 LYS CA C 59.05 0.30 1 518 52 52 LYS CB C 32.68 0.30 1 519 52 52 LYS CD C 30.33 0.30 1 520 52 52 LYS CE C 41.47 0.30 1 521 52 52 LYS CG C 24.47 0.30 1 522 52 52 LYS N N 120.50 0.15 1 523 53 53 TRP H H 7.13 0.01 1 524 53 53 TRP HA H 4.42 0.01 1 525 53 53 TRP HB2 H 3.13 0.01 2 526 53 53 TRP HB3 H 2.14 0.01 2 527 53 53 TRP HD1 H 6.11 0.01 1 528 53 53 TRP HE1 H 10.20 0.01 2 529 53 53 TRP HE3 H 7.45 0.01 2 530 53 53 TRP HH2 H 6.79 0.01 1 531 53 53 TRP HZ2 H 6.98 0.01 1 532 53 53 TRP HZ3 H 6.64 0.01 1 533 53 53 TRP C C 173.68 0.30 1 534 53 53 TRP CA C 55.53 0.30 1 535 53 53 TRP CB C 29.15 0.30 1 536 53 53 TRP CD1 C 128.68 0.3 1 537 53 53 TRP CE3 C 120.48 0.3 1 538 53 53 TRP CH2 C 118.13 0.3 1 539 53 53 TRP CZ2 C 114.63 0.3 1 540 53 53 TRP CZ3 C 123.41 0.3 1 541 53 53 TRP N N 115.32 0.15 1 542 53 53 TRP NE1 N 127.80 0.15 1 543 54 54 ASP H H 7.52 0.01 1 544 54 54 ASP HA H 4.21 0.01 1 545 54 54 ASP HB2 H 3.01 0.01 2 546 54 54 ASP HB3 H 2.39 0.01 2 547 54 54 ASP C C 175.09 0.30 1 548 54 54 ASP CA C 54.95 0.30 1 549 54 54 ASP CB C 39.12 0.30 1 550 54 54 ASP N N 119.26 0.15 1 551 55 55 LEU H H 8.54 0.01 1 552 55 55 LEU HA H 4.56 0.01 1 553 55 55 LEU HB2 H 1.23 0.01 2 554 55 55 LEU HB3 H 1.03 0.01 2 555 55 55 LEU HD1 H -0.20 0.01 2 556 55 55 LEU HD2 H 0.39 0.01 2 557 55 55 LEU HG H 1.24 0.01 1 558 55 55 LEU CA C 52.02 0.30 1 559 55 55 LEU CB C 40.29 0.30 1 560 55 55 LEU CD1 C 24.47 0.30 2 561 55 55 LEU CD2 C 21.54 0.30 2 562 55 55 LEU CG C 25.64 0.30 1 563 55 55 LEU N N 118.11 0.15 1 564 56 56 PRO HA H 4.50 0.01 1 565 56 56 PRO HB2 H 2.37 0.01 2 566 56 56 PRO HB3 H 2.09 0.01 2 567 56 56 PRO HD2 H 3.88 0.01 2 568 56 56 PRO HD3 H 3.62 0.01 2 569 56 56 PRO HG2 H 2.12 0.01 2 570 56 56 PRO C C 177.80 0.30 1 571 56 56 PRO CA C 62.57 0.30 1 572 56 56 PRO CB C 32.68 0.30 1 573 56 56 PRO CD C 50.26 0.30 1 574 56 56 PRO CG C 27.99 0.30 1 575 57 57 VAL H H 8.43 0.01 1 576 57 57 VAL HA H 3.74 0.01 1 577 57 57 VAL HB H 2.10 0.01 1 578 57 57 VAL HG2 H 0.96 0.01 1 579 57 57 VAL C C 175.55 0.30 1 580 57 57 VAL CA C 64.32 0.30 1 581 57 57 VAL CB C 31.50 0.30 1 582 57 57 VAL CG2 C 20.37 0.30 2 583 57 57 VAL N N 117.95 0.15 1 584 58 58 ASP H H 7.99 0.01 1 585 58 58 ASP HA H 4.48 0.01 1 586 58 58 ASP HB2 H 2.80 0.01 2 587 58 58 ASP HB3 H 2.43 0.01 2 588 58 58 ASP C C 176.15 0.30 1 589 58 58 ASP CA C 52.02 0.30 1 590 58 58 ASP CB C 39.71 0.30 1 591 58 58 ASP N N 115.79 0.15 1 592 59 59 TYR H H 7.86 0.01 1 593 59 59 TYR HA H 4.45 0.01 1 594 59 59 TYR HB2 H 3.01 0.01 2 595 59 59 TYR HB3 H 2.64 0.01 2 596 59 59 TYR HD2 H 6.99 0.01 3 597 59 59 TYR HE2 H 6.73 0.01 1 598 59 59 TYR CA C 56.70 0.30 1 599 59 59 TYR CB C 39.71 0.30 1 600 59 59 TYR CD2 C 132.77 0.3 3 601 59 59 TYR CE1 C 117.76 0.3 1 602 59 59 TYR CE2 C 117.76 0.30 1 603 59 59 TYR N N 125.21 0.15 1 604 60 60 PRO HA H 4.29 0.01 1 605 60 60 PRO HB2 H 2.07 0.01 2 606 60 60 PRO HB3 H 1.90 0.01 2 607 60 60 PRO HD2 H 3.47 0.01 2 608 60 60 PRO HD3 H 2.37 0.01 2 609 60 60 PRO HG3 H 1.59 0.01 2 610 60 60 PRO C C 174.09 0.30 1 611 60 60 PRO CA C 63.15 0.30 1 612 60 60 PRO CB C 32.68 0.30 1 613 60 60 PRO CD C 50.26 0.30 1 614 60 60 PRO CG C 27.40 0.30 1 615 61 61 MET H H 8.06 0.01 1 616 61 61 MET HA H 4.93 0.01 1 617 61 61 MET HB2 H 1.94 0.01 2 618 61 61 MET HE H 2.10 0.01 1 619 61 61 MET HG2 H 2.98 0.01 2 620 61 61 MET HG3 H 2.36 0.01 2 621 61 61 MET C C 176.44 0.30 1 622 61 61 MET CA C 53.19 0.30 1 623 61 61 MET CB C 35.61 0.30 1 624 61 61 MET CE C 19.20 0.30 1 625 61 61 MET CG C 33.85 0.30 1 626 61 61 MET N N 111.50 0.15 1 627 62 62 VAL H H 7.44 0.01 1 628 62 62 VAL HA H 4.60 0.01 1 629 62 62 VAL HB H 1.92 0.01 1 630 62 62 VAL HG1 H 1.00 0.01 2 631 62 62 VAL HG2 H 0.88 0.01 2 632 62 62 VAL C C 174.46 0.30 1 633 62 62 VAL CA C 60.22 0.30 1 634 62 62 VAL CB C 35.02 0.30 1 635 62 62 VAL CG1 C 20.95 0.30 2 636 62 62 VAL CG2 C 20.95 0.30 2 637 62 62 VAL N N 118.91 0.15 1 638 63 63 ALA H H 8.61 0.01 1 639 63 63 ALA HA H 4.15 0.01 1 640 63 63 ALA HB H 1.32 0.01 1 641 63 63 ALA CA C 50.84 0.30 1 642 63 63 ALA CB C 16.85 0.30 1 643 63 63 ALA N N 129.78 0.15 1 644 64 64 PRO HA H 4.14 0.01 1 645 64 64 PRO HB2 H 2.20 0.01 2 646 64 64 PRO HB3 H 1.97 0.01 2 647 64 64 PRO HD2 H 3.99 0.01 2 648 64 64 PRO HD3 H 3.45 0.01 2 649 64 64 PRO HG2 H 2.05 0.01 2 650 64 64 PRO HG3 H 1.87 0.01 2 651 64 64 PRO C C 178.21 0.30 1 652 64 64 PRO CA C 66.08 0.30 1 653 64 64 PRO CB C 32.09 0.30 1 654 64 64 PRO CD C 50.26 0.30 1 655 64 64 PRO CG C 27.40 0.30 1 656 65 65 ALA H H 8.59 0.01 1 657 65 65 ALA HA H 3.99 0.01 1 658 65 65 ALA HB H 0.96 0.01 1 659 65 65 ALA C C 178.76 0.30 1 660 65 65 ALA CA C 53.77 0.30 1 661 65 65 ALA CB C 18.02 0.30 1 662 65 65 ALA N N 118.04 0.15 1 663 66 66 TYR H H 7.81 0.01 1 664 66 66 TYR HA H 4.48 0.01 1 665 66 66 TYR HB2 H 3.21 0.01 2 666 66 66 TYR HB3 H 2.71 0.01 2 667 66 66 TYR HD2 H 7.03 0.01 3 668 66 66 TYR HE2 H 6.84 0.01 3 669 66 66 TYR C C 175.99 0.30 1 670 66 66 TYR CA C 57.88 0.30 1 671 66 66 TYR CB C 38.54 0.30 1 672 66 66 TYR CD2 C 133.53 0.3 3 673 66 66 TYR CE2 C 117.88 0.3 3 674 66 66 TYR N N 116.64 0.15 1 675 67 67 ALA H H 7.72 0.01 1 676 67 67 ALA HA H 4.04 0.01 1 677 67 67 ALA HB H 1.34 0.01 1 678 67 67 ALA C C 178.73 0.30 1 679 67 67 ALA CA C 53.77 0.30 1 680 67 67 ALA CB C 19.20 0.30 1 681 67 67 ALA N N 123.88 0.15 1 682 68 68 GLU H H 8.28 0.01 1 683 68 68 GLU HA H 4.08 0.01 1 684 68 68 GLU HB2 H 1.95 0.01 2 685 68 68 GLU HG2 H 2.21 0.01 2 686 68 68 GLU C C 177.28 0.30 1 687 68 68 GLU CA C 57.29 0.30 1 688 68 68 GLU CB C 29.75 0.30 1 689 68 68 GLU CG C 36.19 0.30 1 690 68 68 GLU N N 119.65 0.15 1 691 69 69 ALA H H 8.05 0.01 1 692 69 69 ALA HA H 4.13 0.01 1 693 69 69 ALA HB H 1.36 0.01 1 694 69 69 ALA C C 178.89 0.30 1 695 69 69 ALA CA C 53.77 0.30 1 696 69 69 ALA CB C 18.61 0.30 1 697 69 69 ALA N N 123.63 0.15 1 698 70 70 ARG H H 8.10 0.01 1 699 70 70 ARG HA H 4.12 0.01 1 700 70 70 ARG HB2 H 1.75 0.01 2 701 70 70 ARG HD2 H 3.10 0.01 2 702 70 70 ARG HG2 H 1.58 0.01 2 703 70 70 ARG C C 177.54 0.30 1 704 70 70 ARG CA C 57.29 0.30 1 705 70 70 ARG CB C 30.33 0.30 1 706 70 70 ARG CD C 43.22 0.30 1 707 70 70 ARG CG C 26.82 0.30 1 708 70 70 ARG N N 118.61 0.15 1 709 71 71 SER H H 8.07 0.01 1 710 71 71 SER HA H 4.26 0.01 1 711 71 71 SER HB2 H 3.88 0.01 2 712 71 71 SER C C 175.43 0.30 1 713 71 71 SER CA C 59.63 0.30 1 714 71 71 SER CB C 63.15 0.30 1 715 71 71 SER N N 116.29 0.15 1 716 72 72 ARG H H 8.13 0.01 1 717 72 72 ARG HA H 4.38 0.01 1 718 72 72 ARG HB2 H 1.78 0.01 2 719 72 72 ARG HD3 H 3.14 0.01 2 720 72 72 ARG HG2 H 1.59 0.01 2 721 72 72 ARG C C 177.12 0.30 1 722 72 72 ARG CA C 57.88 0.30 1 723 72 72 ARG CB C 29.74 0.30 1 724 72 72 ARG CD C 43.22 0.30 1 725 72 72 ARG CG C 27.40 0.30 1 726 72 72 ARG N N 122.48 0.15 1 727 73 73 LEU H H 7.94 0.01 1 728 73 73 LEU HA H 4.16 0.01 1 729 73 73 LEU HB3 H 1.57 0.01 2 730 73 73 LEU HD1 H 0.82 0.01 2 731 73 73 LEU HG H 1.78 0.01 1 732 73 73 LEU C C 177.74 0.30 1 733 73 73 LEU CA C 56.12 0.30 1 734 73 73 LEU CB C 42.08 0.30 1 735 73 73 LEU CD1 C 24.47 0.30 2 736 73 73 LEU CG C 29.28 0.30 1 737 73 73 LEU N N 121.34 0.15 1 738 74 74 ALA H H 7.97 0.01 1 739 74 74 ALA HA H 4.16 0.01 1 740 74 74 ALA HB H 1.36 0.01 1 741 74 74 ALA C C 178.68 0.30 1 742 74 74 ALA CA C 53.19 0.30 1 743 74 74 ALA CB C 18.61 0.30 1 744 74 74 ALA N N 123.33 0.15 1 745 75 75 LYS H H 8.00 0.01 1 746 75 75 LYS HA H 4.15 0.01 1 747 75 75 LYS HB3 H 1.75 0.01 2 748 75 75 LYS HD2 H 1.57 0.01 2 749 75 75 LYS HE3 H 2.90 0.01 2 750 75 75 LYS HG3 H 1.37 0.01 2 751 75 75 LYS C C 177.45 0.30 1 752 75 75 LYS CA C 56.12 0.30 1 753 75 75 LYS CB C 32.68 0.30 1 754 75 75 LYS CD C 29.16 0.30 1 755 75 75 LYS CE C 42.63 0.30 1 756 75 75 LYS CG C 24.47 0.30 1 757 75 75 LYS N N 119.39 0.15 1 758 76 76 GLU H H 8.21 0.01 1 759 76 76 GLU HA H 4.15 0.01 1 760 76 76 GLU HB3 H 1.98 0.01 2 761 76 76 GLU HG2 H 2.17 0.01 2 762 76 76 GLU C C 177.14 0.30 1 763 76 76 GLU CA C 57.29 0.30 1 764 76 76 GLU CB C 29.74 0.30 1 765 76 76 GLU CG C 36.19 0.30 1 766 76 76 GLU N N 120.56 0.15 1 767 77 77 MET H H 8.21 0.01 1 768 77 77 MET HA H 4.37 0.01 1 769 77 77 MET HB3 H 2.23 0.01 2 770 77 77 MET HE H 1.99 0.01 1 771 77 77 MET HG2 H 2.47 0.01 2 772 77 77 MET HG3 H 2.56 0.01 2 773 77 77 MET C C 177.04 0.30 1 774 77 77 MET CA C 55.53 0.30 1 775 77 77 MET CB C 32.09 0.30 1 776 77 77 MET CE C 16.85 0.30 1 777 77 77 MET CG C 32.09 0.30 1 778 77 77 MET N N 119.99 0.15 1 779 78 78 GLY H H 8.24 0.01 1 780 78 78 GLY HA2 H 3.88 0.01 1 781 78 78 GLY C C 175.09 0.30 1 782 78 78 GLY CA C 45.57 0.30 1 783 78 78 GLY N N 109.16 0.15 1 784 79 79 LEU H H 8.07 0.01 1 785 79 79 LEU HA H 4.23 0.01 1 786 79 79 LEU HB2 H 1.57 0.01 2 787 79 79 LEU HD1 H 0.82 0.01 2 788 79 79 LEU HD2 H 0.77 0.01 2 789 79 79 LEU HG H 1.55 0.01 1 790 79 79 LEU C C 178.29 0.30 1 791 79 79 LEU CA C 55.53 0.30 1 792 79 79 LEU CB C 42.05 0.30 1 793 79 79 LEU CD1 C 24.47 0.30 2 794 79 79 LEU CD2 C 23.30 0.30 2 795 79 79 LEU CG C 26.82 0.30 1 796 79 79 LEU N N 121.38 0.15 1 797 80 80 GLY H H 8.43 0.01 1 798 80 80 GLY HA2 H 3.85 0.01 2 799 80 80 GLY C C 174.45 0.30 1 800 80 80 GLY CA C 45.57 0.30 1 801 80 80 GLY N N 109.16 0.15 1 802 81 81 GLN H H 8.08 0.01 1 803 81 81 GLN HA H 4.20 0.01 1 804 81 81 GLN HB2 H 2.02 0.01 2 805 81 81 GLN HB3 H 1.87 0.01 2 806 81 81 GLN HG3 H 2.25 0.01 2 807 81 81 GLN C C 175.46 0.30 1 808 81 81 GLN CA C 55.53 0.30 1 809 81 81 GLN CB C 29.16 0.30 1 810 81 81 GLN CG C 33.26 0.30 1 811 81 81 GLN N N 119.66 0.15 1 812 82 82 ARG H H 8.57 0.01 1 813 82 82 ARG HA H 4.66 0.01 1 814 82 82 ARG HB2 H 1.78 0.01 2 815 82 82 ARG HB3 H 1.66 0.01 2 816 82 82 ARG HD3 H 2.94 0.01 2 817 82 82 ARG HG3 H 1.46 0.01 2 818 82 82 ARG CA C 53.77 0.30 1 819 82 82 ARG CB C 32.09 0.30 1 820 82 82 ARG CG C 24.47 0.30 1 821 82 82 ARG N N 125.72 0.15 1 822 84 84 LYS HA H 4.14 0.01 1 823 84 84 LYS HB2 H 1.75 0.01 2 824 84 84 LYS HD3 H 1.59 0.01 2 825 84 84 LYS HE3 H 2.88 0.01 2 826 84 84 LYS HG3 H 1.37 0.01 2 827 84 84 LYS C C 176.19 0.30 1 828 84 84 LYS CA C 56.12 0.30 1 829 84 84 LYS CB C 33.26 0.30 1 830 84 84 LYS CD C 29.16 0.30 1 831 84 84 LYS CE C 42.64 0.30 1 832 84 84 LYS CG C 24.47 0.30 1 833 85 85 ALA H H 8.27 0.01 1 834 85 85 ALA HA H 4.71 0.01 1 835 85 85 ALA HB H 1.37 0.01 1 836 85 85 ALA CA C 52.60 0.30 1 837 85 85 ALA CB C 19.78 0.30 1 838 85 85 ALA N N 125.19 0.15 1 839 86 86 ASN HA H 4.59 0.01 1 840 86 86 ASN HB2 H 2.75 0.01 2 841 86 86 ASN HB3 H 2.67 0.01 2 842 86 86 ASN C C 174.18 0.30 1 843 86 86 ASN CA C 53.19 0.30 1 844 86 86 ASN CB C 38.54 0.30 1 845 87 87 ARG H H 7.79 0.01 1 846 87 87 ARG HA H 4.61 0.01 1 847 87 87 ARG HB2 H 1.75 0.01 2 848 87 87 ARG HB3 H 1.63 0.01 2 849 87 87 ARG HD3 H 3.03 0.01 2 850 87 87 ARG HG2 H 1.51 0.01 2 851 87 87 ARG CA C 57.29 0.30 1 852 87 87 ARG CB C 31.50 0.30 1 853 87 87 ARG CD C 43.22 0.30 1 854 87 87 ARG CG C 26.81 0.30 1 855 87 87 ARG N N 125.74 0.15 1 stop_ save_