data_16084 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION STRUCTURE OF TETRATRICOPEPTIDE REPEAT DOMAIN PROTEIN SRU_0103 FROM SALINIBACTER RUBER, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) TARGET SrR115C ; _BMRB_accession_number 16084 _BMRB_flat_file_name bmr16084.str _Entry_type original _Submission_date 2008-12-22 _Accession_date 2008-12-22 _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 Liu Gaohua . . 2 Rossi Paolo . . 3 Wang Dongyan . . 4 Nwosu Chioma . . 5 Owens Leah . . 6 Xiao Rong . . 7 Liu Jinfeng . . 8 Baran Michael C. . 9 Swapna G.V.T . . 10 Acton Thomas B. . 11 Rost Burkhard . . 12 Montelione Gaetano T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 555 "13C chemical shifts" 310 "15N chemical shifts" 99 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-02 update BMRB 'edti assembly name' 2009-06-02 update BMRB 'added time domain data' 2009-01-09 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'SOLUTION STRUCTURE OF TETRATRICOPEPTIDE REPEAT DOMAIN PROTEIN SRU_0103 FROM SALINIBACTER RUBER, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) TARGET SrR115C' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Gaohua . . 2 Rossi Paolo . . 3 Wang Dongyan . . 4 Nwosu Chioma . . 5 Owens Leah . . 6 Xiao Rong . . 7 Liu Jinfeng . . 8 Baran Michael C. . 9 Swapna G.V.T . . 10 Acton Thomas B. . 11 Rost Burkhard . . 12 Montelione Gaetano T. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name SRU_0103 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SRU_0103 $SRU_0103 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_SRU_0103 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SRU_0103 _Molecular_mass 11487.540 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; EDPEDPFTRYALAQEHLKHD NASRALALFEELVETDPDYV GTYYHLGKLYERLDRTDDAI DTYAQGIEVAREEGTQKDLS ELQDAKLKAEGLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 ASP 3 PRO 4 GLU 5 ASP 6 PRO 7 PHE 8 THR 9 ARG 10 TYR 11 ALA 12 LEU 13 ALA 14 GLN 15 GLU 16 HIS 17 LEU 18 LYS 19 HIS 20 ASP 21 ASN 22 ALA 23 SER 24 ARG 25 ALA 26 LEU 27 ALA 28 LEU 29 PHE 30 GLU 31 GLU 32 LEU 33 VAL 34 GLU 35 THR 36 ASP 37 PRO 38 ASP 39 TYR 40 VAL 41 GLY 42 THR 43 TYR 44 TYR 45 HIS 46 LEU 47 GLY 48 LYS 49 LEU 50 TYR 51 GLU 52 ARG 53 LEU 54 ASP 55 ARG 56 THR 57 ASP 58 ASP 59 ALA 60 ILE 61 ASP 62 THR 63 TYR 64 ALA 65 GLN 66 GLY 67 ILE 68 GLU 69 VAL 70 ALA 71 ARG 72 GLU 73 GLU 74 GLY 75 THR 76 GLN 77 LYS 78 ASP 79 LEU 80 SER 81 GLU 82 LEU 83 GLN 84 ASP 85 ALA 86 LYS 87 LEU 88 LYS 89 ALA 90 GLU 91 GLY 92 LEU 93 GLU 94 HIS 95 HIS 96 HIS 97 HIS 98 HIS 99 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-16 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16821 SRU_0103 100.00 198 100.00 100.00 1.74e-61 PDB 2KCL "Solution Nmr Structure Of Tetratricopeptide Repeat Domain Protein Sru_0103 From Salinibacter Ruber, Northeast Structural Genomi" 100.00 99 100.00 100.00 6.83e-63 PDB 2KCV "Solution Nmr Structure Of Tetratricopeptide Repeat Domain Protein Sru_0103 From Salinibacter Ruber, Northeast Structural Genomi" 100.00 99 100.00 100.00 6.83e-63 PDB 3MA5 "Crystal Structure Of The Tetratricopeptide Repeat Domain Protein Q2s6c5_salrd From Salinibacter Ruber. Northeast Structural Gen" 100.00 100 100.00 100.00 5.78e-63 EMBL CBH23027 "Conserved hypothetical protein containing TPR repeat [Salinibacter ruber M8]" 92.93 150 98.91 100.00 1.11e-56 GB ABC44923 "tetratricopeptide repeat domain protein [Salinibacter ruber DSM 13855]" 92.93 150 98.91 100.00 1.28e-56 REF WP_011402889 "hypothetical protein [Salinibacter ruber]" 92.93 150 98.91 100.00 1.28e-56 REF WP_043551686 "hypothetical protein [Salinibacter ruber]" 92.93 109 98.91 100.00 4.83e-57 REF YP_444256 "hypothetical protein SRU_0103 [Salinibacter ruber DSM 13855]" 92.93 150 98.91 100.00 1.28e-56 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SRU_0103 'Salinibacter ruber' 146919 Bacteria . Salinibacter ruber 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 $SRU_0103 'recombinant technology' . Escherichia coli . 'pET 21-23C' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SRU_0103 1.37 mM '[U-100% 13C; U-100% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SRU_0103 1.05 mM '[U-10% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'geometry optimization' refinement 'structure solution' stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStruct _Version . loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'data analysis' refinement 'structure solution' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'data analysis' refinement stop_ _Details . save_ 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_AutoAssign _Saveframe_category software _Name AutoAssign _Version . loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' refinement stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _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_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 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_1H-13C_NOESY_(aliph)_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY (aliph)' _Sample_label $sample_1 save_ save_4,3D_GFT_CABCACONHN_6 _Saveframe_category NMR_applied_experiment _Experiment_name '4,3D GFT CABCACONHN' _Sample_label $sample_1 save_ save_4,3D_GFT_HNNCABCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '4,3D GFT HNNCABCA' _Sample_label $sample_1 save_ save_4,3D_GFT_HABCABCONHN_8 _Saveframe_category NMR_applied_experiment _Experiment_name '4,3D GFT HABCABCONHN' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_(arom)_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY (arom)' _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' . . M pH 6.5 . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_ _Software_label $AutoAssign $XEASY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D 1H-13C NOESY (aliph)' '3D 1H-13C NOESY (arom)' 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 SRU_0103 _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 GLU HA H 4.33 0.02 1 2 1 1 GLU HB2 H 1.88 0.02 2 3 1 1 GLU HB3 H 2.04 0.02 2 4 1 1 GLU HG2 H 2.23 0.02 2 5 1 1 GLU HG3 H 2.23 0.02 2 6 1 1 GLU CA C 56.2 0.5 1 7 1 1 GLU CB C 30.1 0.5 1 8 1 1 GLU CG C 36.0 0.5 1 9 2 2 ASP H H 8.56 0.02 1 10 2 2 ASP HA H 4.85 0.02 1 11 2 2 ASP HB2 H 2.52 0.02 2 12 2 2 ASP HB3 H 2.76 0.02 2 13 2 2 ASP CA C 52.2 0.5 1 14 2 2 ASP CB C 40.9 0.5 1 15 2 2 ASP N N 123.0 0.5 1 16 3 3 PRO HA H 4.38 0.02 1 17 3 3 PRO HB2 H 1.92 0.02 2 18 3 3 PRO HB3 H 2.29 0.02 2 19 3 3 PRO HD2 H 3.78 0.02 2 20 3 3 PRO HD3 H 3.86 0.02 2 21 3 3 PRO HG2 H 2.00 0.02 2 22 3 3 PRO HG3 H 2.00 0.02 2 23 3 3 PRO CA C 63.5 0.5 1 24 3 3 PRO CB C 32.1 0.5 1 25 3 3 PRO CD C 50.7 0.5 1 26 3 3 PRO CG C 27.1 0.5 1 27 4 4 GLU H H 8.41 0.02 1 28 4 4 GLU HA H 4.25 0.02 1 29 4 4 GLU HB2 H 1.89 0.02 2 30 4 4 GLU HB3 H 2.06 0.02 2 31 4 4 GLU HG2 H 2.19 0.02 2 32 4 4 GLU HG3 H 2.29 0.02 2 33 4 4 GLU CA C 55.9 0.5 1 34 4 4 GLU CB C 30.1 0.5 1 35 4 4 GLU CG C 36.2 0.5 1 36 4 4 GLU N N 118.3 0.5 1 37 5 5 ASP H H 8.03 0.02 1 38 5 5 ASP HA H 4.73 0.02 1 39 5 5 ASP HB2 H 2.84 0.02 2 40 5 5 ASP HB3 H 2.82 0.02 2 41 5 5 ASP CA C 52.6 0.5 1 42 5 5 ASP CB C 41.7 0.5 1 43 5 5 ASP N N 123.7 0.5 1 44 6 6 PRO HA H 3.94 0.02 1 45 6 6 PRO HB2 H 0.94 0.02 2 46 6 6 PRO HB3 H 1.61 0.02 2 47 6 6 PRO HD2 H 3.75 0.02 2 48 6 6 PRO HD3 H 3.88 0.02 2 49 6 6 PRO HG2 H 1.77 0.02 2 50 6 6 PRO HG3 H 1.84 0.02 2 51 6 6 PRO CA C 64.9 0.5 1 52 6 6 PRO CB C 31.0 0.5 1 53 6 6 PRO CD C 50.8 0.5 1 54 6 6 PRO CG C 27.3 0.5 1 55 7 7 PHE H H 8.13 0.02 1 56 7 7 PHE HA H 4.22 0.02 1 57 7 7 PHE HB2 H 3.05 0.02 2 58 7 7 PHE HB3 H 3.31 0.02 2 59 7 7 PHE HD1 H 7.33 0.02 3 60 7 7 PHE HD2 H 7.33 0.02 3 61 7 7 PHE HE1 H 7.37 0.02 3 62 7 7 PHE HE2 H 7.37 0.02 3 63 7 7 PHE HZ H 7.32 0.02 1 64 7 7 PHE CA C 60.8 0.5 1 65 7 7 PHE CB C 38.3 0.5 1 66 7 7 PHE CD1 C 131.9 0.5 1 67 7 7 PHE CE1 C 131.2 0.5 1 68 7 7 PHE CZ C 129.5 0.5 1 69 7 7 PHE N N 117.2 0.5 1 70 8 8 THR H H 7.83 0.02 1 71 8 8 THR HA H 3.71 0.02 1 72 8 8 THR HB H 4.25 0.02 1 73 8 8 THR HG2 H 1.19 0.02 1 74 8 8 THR CA C 66.2 0.5 1 75 8 8 THR CB C 68.3 0.5 1 76 8 8 THR CG2 C 21.8 0.5 1 77 8 8 THR N N 115.7 0.5 1 78 9 9 ARG H H 7.30 0.02 1 79 9 9 ARG HA H 3.84 0.02 1 80 9 9 ARG HB2 H 1.69 0.02 2 81 9 9 ARG HB3 H 1.83 0.02 2 82 9 9 ARG HD2 H 3.04 0.02 2 83 9 9 ARG HD3 H 3.19 0.02 2 84 9 9 ARG HE H 6.71 0.02 1 85 9 9 ARG HG2 H 1.58 0.02 2 86 9 9 ARG HG3 H 1.65 0.02 2 87 9 9 ARG CA C 59.7 0.5 1 88 9 9 ARG CB C 30.4 0.5 1 89 9 9 ARG CD C 43.7 0.5 1 90 9 9 ARG CG C 28.0 0.5 1 91 9 9 ARG N N 121.4 0.5 1 92 9 9 ARG NE N 85.1 0.5 1 93 10 10 TYR H H 8.48 0.02 1 94 10 10 TYR HA H 3.80 0.02 1 95 10 10 TYR HB2 H 2.95 0.02 2 96 10 10 TYR HB3 H 3.13 0.02 2 97 10 10 TYR HD1 H 7.05 0.02 3 98 10 10 TYR HD2 H 7.05 0.02 3 99 10 10 TYR HE1 H 6.78 0.02 3 100 10 10 TYR HE2 H 6.78 0.02 3 101 10 10 TYR CA C 61.4 0.5 1 102 10 10 TYR CB C 38.3 0.5 1 103 10 10 TYR CD1 C 133.3 0.5 1 104 10 10 TYR CE1 C 117.9 0.5 1 105 10 10 TYR N N 121.7 0.5 1 106 11 11 ALA H H 8.50 0.02 1 107 11 11 ALA HA H 3.70 0.02 1 108 11 11 ALA HB H 1.14 0.02 1 109 11 11 ALA CA C 54.4 0.5 1 110 11 11 ALA CB C 17.3 0.5 1 111 11 11 ALA N N 121.7 0.5 1 112 12 12 LEU H H 7.69 0.02 1 113 12 12 LEU HA H 3.92 0.02 1 114 12 12 LEU HB2 H 1.61 0.02 2 115 12 12 LEU HB3 H 1.62 0.02 2 116 12 12 LEU HD1 H 0.73 0.02 2 117 12 12 LEU HD2 H 0.83 0.02 2 118 12 12 LEU HG H 1.42 0.02 1 119 12 12 LEU CA C 57.1 0.5 1 120 12 12 LEU CB C 41.5 0.5 1 121 12 12 LEU CD1 C 23.3 0.5 1 122 12 12 LEU CD2 C 24.5 0.5 1 123 12 12 LEU CG C 26.4 0.5 1 124 12 12 LEU N N 120.9 0.5 1 125 13 13 ALA H H 8.01 0.02 1 126 13 13 ALA HA H 3.50 0.02 1 127 13 13 ALA HB H 0.55 0.02 1 128 13 13 ALA CA C 55.4 0.5 1 129 13 13 ALA CB C 17.4 0.5 1 130 13 13 ALA N N 123.0 0.5 1 131 14 14 GLN H H 7.66 0.02 1 132 14 14 GLN HA H 3.91 0.02 1 133 14 14 GLN HB2 H 1.86 0.02 2 134 14 14 GLN HB3 H 1.89 0.02 2 135 14 14 GLN HE21 H 5.54 0.02 2 136 14 14 GLN HE22 H 5.21 0.02 2 137 14 14 GLN HG2 H 1.75 0.02 2 138 14 14 GLN HG3 H 2.01 0.02 2 139 14 14 GLN CA C 58.2 0.5 1 140 14 14 GLN CB C 27.7 0.5 1 141 14 14 GLN CG C 32.2 0.5 1 142 14 14 GLN N N 114.0 0.5 1 143 14 14 GLN NE2 N 105.5 0.5 1 144 15 15 GLU H H 7.90 0.02 1 145 15 15 GLU HA H 3.90 0.02 1 146 15 15 GLU HB2 H 1.96 0.02 2 147 15 15 GLU HB3 H 1.96 0.02 2 148 15 15 GLU HG2 H 2.10 0.02 2 149 15 15 GLU HG3 H 2.10 0.02 2 150 15 15 GLU CA C 58.8 0.5 1 151 15 15 GLU CB C 28.6 0.5 1 152 15 15 GLU CG C 35.5 0.5 1 153 15 15 GLU N N 122.4 0.5 1 154 16 16 HIS H H 8.22 0.02 1 155 16 16 HIS HA H 4.52 0.02 1 156 16 16 HIS HB2 H 2.97 0.02 2 157 16 16 HIS HB3 H 3.21 0.02 2 158 16 16 HIS HD2 H 6.41 0.02 1 159 16 16 HIS HE1 H 7.64 0.02 1 160 16 16 HIS CA C 59.7 0.5 1 161 16 16 HIS CB C 29.6 0.5 1 162 16 16 HIS CD2 C 118.6 0.5 1 163 16 16 HIS CE1 C 139.2 0.5 1 164 16 16 HIS N N 119.1 0.5 1 165 17 17 LEU H H 8.09 0.02 1 166 17 17 LEU HA H 3.87 0.02 1 167 17 17 LEU HB2 H 1.72 0.02 2 168 17 17 LEU HB3 H 1.72 0.02 2 169 17 17 LEU HD1 H 0.97 0.02 2 170 17 17 LEU HD2 H 0.92 0.02 2 171 17 17 LEU HG H 1.65 0.02 1 172 17 17 LEU CA C 57.9 0.5 1 173 17 17 LEU CB C 41.4 0.5 1 174 17 17 LEU CD1 C 24.9 0.5 1 175 17 17 LEU CD2 C 24.4 0.5 1 176 17 17 LEU CG C 26.5 0.5 1 177 17 17 LEU N N 120.5 0.5 1 178 18 18 LYS H H 7.96 0.02 1 179 18 18 LYS HA H 4.03 0.02 1 180 18 18 LYS HB2 H 1.77 0.02 2 181 18 18 LYS HB3 H 1.77 0.02 2 182 18 18 LYS HD2 H 1.56 0.02 2 183 18 18 LYS HD3 H 1.58 0.02 2 184 18 18 LYS HE2 H 2.85 0.02 2 185 18 18 LYS HE3 H 2.84 0.02 2 186 18 18 LYS HG2 H 1.26 0.02 2 187 18 18 LYS HG3 H 1.45 0.02 2 188 18 18 LYS CA C 58.4 0.5 1 189 18 18 LYS CB C 31.8 0.5 1 190 18 18 LYS CD C 28.9 0.5 1 191 18 18 LYS CE C 41.8 0.5 1 192 18 18 LYS CG C 24.7 0.5 1 193 18 18 LYS N N 121.0 0.5 1 194 19 19 HIS H H 7.41 0.02 1 195 19 19 HIS HA H 4.72 0.02 1 196 19 19 HIS HB2 H 3.04 0.02 2 197 19 19 HIS HB3 H 3.58 0.02 2 198 19 19 HIS HD2 H 7.24 0.02 1 199 19 19 HIS CA C 54.7 0.5 1 200 19 19 HIS CB C 28.5 0.5 1 201 19 19 HIS CD2 C 120.0 0.5 1 202 19 19 HIS N N 115.8 0.5 1 203 20 20 ASP H H 8.01 0.02 1 204 20 20 ASP HA H 4.37 0.02 1 205 20 20 ASP HB2 H 2.61 0.02 2 206 20 20 ASP HB3 H 3.14 0.02 2 207 20 20 ASP CA C 55.6 0.5 1 208 20 20 ASP CB C 39.6 0.5 1 209 20 20 ASP N N 115.9 0.5 1 210 21 21 ASN H H 8.45 0.02 1 211 21 21 ASN HA H 5.13 0.02 1 212 21 21 ASN HB2 H 2.65 0.02 2 213 21 21 ASN HB3 H 3.06 0.02 2 214 21 21 ASN HD21 H 6.78 0.02 2 215 21 21 ASN HD22 H 7.82 0.02 2 216 21 21 ASN CA C 50.6 0.5 1 217 21 21 ASN CB C 37.0 0.5 1 218 21 21 ASN N N 118.7 0.5 1 219 21 21 ASN ND2 N 112.2 0.5 1 220 22 22 ALA H H 8.01 0.02 1 221 22 22 ALA HA H 3.84 0.02 1 222 22 22 ALA HB H 1.41 0.02 1 223 22 22 ALA CA C 55.3 0.5 1 224 22 22 ALA CB C 18.3 0.5 1 225 22 22 ALA N N 123.3 0.5 1 226 23 23 SER H H 8.67 0.02 1 227 23 23 SER HA H 4.07 0.02 1 228 23 23 SER HB2 H 3.89 0.02 2 229 23 23 SER HB3 H 3.87 0.02 2 230 23 23 SER CA C 61.8 0.5 1 231 23 23 SER CB C 61.9 0.5 1 232 23 23 SER N N 112.5 0.5 1 233 24 24 ARG H H 7.23 0.02 1 234 24 24 ARG HA H 3.96 0.02 1 235 24 24 ARG HB2 H 0.90 0.02 2 236 24 24 ARG HB3 H 1.13 0.02 2 237 24 24 ARG HD2 H 2.79 0.02 2 238 24 24 ARG HD3 H 2.93 0.02 2 239 24 24 ARG HG2 H 1.03 0.02 2 240 24 24 ARG HG3 H 1.16 0.02 2 241 24 24 ARG CA C 57.0 0.5 1 242 24 24 ARG CB C 29.1 0.5 1 243 24 24 ARG CD C 42.2 0.5 1 244 24 24 ARG CG C 25.9 0.5 1 245 24 24 ARG N N 122.3 0.5 1 246 25 25 ALA H H 7.34 0.02 1 247 25 25 ALA HA H 3.57 0.02 1 248 25 25 ALA HB H 1.25 0.02 1 249 25 25 ALA CA C 55.3 0.5 1 250 25 25 ALA CB C 18.7 0.5 1 251 25 25 ALA N N 120.2 0.5 1 252 26 26 LEU H H 8.42 0.02 1 253 26 26 LEU HA H 3.80 0.02 1 254 26 26 LEU HB2 H 1.47 0.02 2 255 26 26 LEU HB3 H 1.86 0.02 2 256 26 26 LEU HD1 H 0.66 0.02 2 257 26 26 LEU HD2 H 0.87 0.02 2 258 26 26 LEU HG H 1.37 0.02 1 259 26 26 LEU CA C 58.3 0.5 1 260 26 26 LEU CB C 41.8 0.5 1 261 26 26 LEU CD1 C 24.3 0.5 1 262 26 26 LEU CD2 C 25.5 0.5 1 263 26 26 LEU CG C 26.4 0.5 1 264 26 26 LEU N N 116.5 0.5 1 265 27 27 ALA H H 7.19 0.02 1 266 27 27 ALA HA H 4.12 0.02 1 267 27 27 ALA HB H 1.41 0.02 1 268 27 27 ALA CA C 54.7 0.5 1 269 27 27 ALA CB C 18.0 0.5 1 270 27 27 ALA N N 118.2 0.5 1 271 28 28 LEU H H 7.50 0.02 1 272 28 28 LEU HA H 4.07 0.02 1 273 28 28 LEU HB2 H 1.67 0.02 2 274 28 28 LEU HB3 H 1.11 0.02 2 275 28 28 LEU HD1 H 0.74 0.02 2 276 28 28 LEU HD2 H 0.86 0.02 2 277 28 28 LEU HG H 1.63 0.02 1 278 28 28 LEU CA C 57.6 0.5 1 279 28 28 LEU CB C 43.1 0.5 1 280 28 28 LEU CD1 C 26.1 0.5 1 281 28 28 LEU CD2 C 23.1 0.5 1 282 28 28 LEU CG C 27.0 0.5 1 283 28 28 LEU N N 118.3 0.5 1 284 29 29 PHE H H 8.69 0.02 1 285 29 29 PHE HA H 4.63 0.02 1 286 29 29 PHE HB2 H 3.03 0.02 2 287 29 29 PHE HB3 H 3.08 0.02 2 288 29 29 PHE HD1 H 7.00 0.02 3 289 29 29 PHE HD2 H 7.00 0.02 3 290 29 29 PHE HE1 H 7.01 0.02 3 291 29 29 PHE HE2 H 7.01 0.02 3 292 29 29 PHE HZ H 6.72 0.02 1 293 29 29 PHE CA C 58.7 0.5 1 294 29 29 PHE CB C 40.3 0.5 1 295 29 29 PHE CD1 C 130.0 0.5 1 296 29 29 PHE CE1 C 130.7 0.5 1 297 29 29 PHE CZ C 128.8 0.5 1 298 29 29 PHE N N 119.0 0.5 1 299 30 30 GLU H H 8.99 0.02 1 300 30 30 GLU HA H 3.79 0.02 1 301 30 30 GLU HB2 H 1.88 0.02 2 302 30 30 GLU HB3 H 2.17 0.02 2 303 30 30 GLU HG2 H 2.18 0.02 2 304 30 30 GLU HG3 H 2.67 0.02 2 305 30 30 GLU CA C 60.1 0.5 1 306 30 30 GLU CB C 29.1 0.5 1 307 30 30 GLU CG C 37.9 0.5 1 308 30 30 GLU N N 117.4 0.5 1 309 31 31 GLU H H 7.83 0.02 1 310 31 31 GLU HA H 4.16 0.02 1 311 31 31 GLU HB2 H 2.13 0.02 2 312 31 31 GLU HB3 H 2.21 0.02 2 313 31 31 GLU HG2 H 2.36 0.02 2 314 31 31 GLU HG3 H 2.36 0.02 2 315 31 31 GLU CA C 58.8 0.5 1 316 31 31 GLU CB C 29.9 0.5 1 317 31 31 GLU CG C 36.6 0.5 1 318 31 31 GLU N N 119.5 0.5 1 319 32 32 LEU H H 7.92 0.02 1 320 32 32 LEU HA H 4.13 0.02 1 321 32 32 LEU HB2 H 1.63 0.02 2 322 32 32 LEU HB3 H 2.28 0.02 2 323 32 32 LEU HD1 H 0.99 0.02 2 324 32 32 LEU HD2 H 0.88 0.02 2 325 32 32 LEU HG H 1.66 0.02 1 326 32 32 LEU CA C 58.2 0.5 1 327 32 32 LEU CB C 43.0 0.5 1 328 32 32 LEU CD1 C 24.4 0.5 1 329 32 32 LEU CD2 C 24.7 0.5 1 330 32 32 LEU CG C 28.3 0.5 1 331 32 32 LEU N N 122.0 0.5 1 332 33 33 VAL H H 7.46 0.02 1 333 33 33 VAL HA H 3.59 0.02 1 334 33 33 VAL HB H 2.03 0.02 1 335 33 33 VAL HG1 H 0.92 0.02 2 336 33 33 VAL HG2 H 0.75 0.02 2 337 33 33 VAL CA C 65.8 0.5 1 338 33 33 VAL CB C 31.5 0.5 1 339 33 33 VAL CG1 C 21.5 0.5 1 340 33 33 VAL CG2 C 22.1 0.5 1 341 33 33 VAL N N 116.0 0.5 1 342 34 34 GLU H H 7.21 0.02 1 343 34 34 GLU HA H 4.13 0.02 1 344 34 34 GLU HB2 H 2.20 0.02 2 345 34 34 GLU HB3 H 2.21 0.02 2 346 34 34 GLU HG2 H 2.21 0.02 2 347 34 34 GLU HG3 H 2.37 0.02 2 348 34 34 GLU CA C 58.5 0.5 1 349 34 34 GLU CB C 29.9 0.5 1 350 34 34 GLU CG C 36.0 0.5 1 351 34 34 GLU N N 117.4 0.5 1 352 35 35 THR H H 9.10 0.02 1 353 35 35 THR HA H 4.18 0.02 1 354 35 35 THR HB H 4.31 0.02 1 355 35 35 THR HG2 H 1.29 0.02 1 356 35 35 THR CA C 63.9 0.5 1 357 35 35 THR CB C 69.3 0.5 1 358 35 35 THR CG2 C 20.8 0.5 1 359 35 35 THR N N 109.9 0.5 1 360 36 36 ASP H H 8.63 0.02 1 361 36 36 ASP HA H 5.30 0.02 1 362 36 36 ASP HB2 H 2.67 0.02 2 363 36 36 ASP HB3 H 2.52 0.02 2 364 36 36 ASP CA C 52.7 0.5 1 365 36 36 ASP CB C 42.4 0.5 1 366 36 36 ASP N N 122.8 0.5 1 367 37 37 PRO HA H 4.56 0.02 1 368 37 37 PRO HB2 H 2.71 0.02 2 369 37 37 PRO HB3 H 2.03 0.02 2 370 37 37 PRO HD2 H 3.34 0.02 2 371 37 37 PRO HD3 H 3.67 0.02 2 372 37 37 PRO HG2 H 2.09 0.02 2 373 37 37 PRO HG3 H 1.94 0.02 2 374 37 37 PRO CA C 64.4 0.5 1 375 37 37 PRO CB C 31.1 0.5 1 376 37 37 PRO CD C 50.4 0.5 1 377 37 37 PRO CG C 27.1 0.5 1 378 38 38 ASP H H 8.63 0.02 1 379 38 38 ASP HA H 4.57 0.02 1 380 38 38 ASP HB2 H 2.73 0.02 2 381 38 38 ASP HB3 H 2.73 0.02 2 382 38 38 ASP CA C 53.8 0.5 1 383 38 38 ASP CB C 39.5 0.5 1 384 38 38 ASP N N 113.7 0.5 1 385 39 39 TYR H H 8.11 0.02 1 386 39 39 TYR HA H 4.54 0.02 1 387 39 39 TYR HB2 H 2.84 0.02 2 388 39 39 TYR HB3 H 3.47 0.02 2 389 39 39 TYR HD1 H 7.25 0.02 3 390 39 39 TYR HD2 H 7.25 0.02 3 391 39 39 TYR HE1 H 6.35 0.02 3 392 39 39 TYR HE2 H 6.35 0.02 3 393 39 39 TYR CA C 58.5 0.5 1 394 39 39 TYR CB C 36.5 0.5 1 395 39 39 TYR CD1 C 133.4 0.5 1 396 39 39 TYR CE1 C 117.4 0.5 1 397 39 39 TYR N N 123.7 0.5 1 398 40 40 VAL H H 7.88 0.02 1 399 40 40 VAL HA H 3.77 0.02 1 400 40 40 VAL HB H 1.87 0.02 1 401 40 40 VAL HG1 H 0.81 0.02 2 402 40 40 VAL HG2 H 0.92 0.02 2 403 40 40 VAL CA C 65.0 0.5 1 404 40 40 VAL CB C 32.5 0.5 1 405 40 40 VAL CG1 C 20.3 0.5 1 406 40 40 VAL CG2 C 23.1 0.5 1 407 40 40 VAL N N 128.1 0.5 1 408 41 41 GLY H H 7.53 0.02 1 409 41 41 GLY HA2 H 3.41 0.02 2 410 41 41 GLY HA3 H 3.88 0.02 2 411 41 41 GLY CA C 46.4 0.5 1 412 41 41 GLY N N 105.9 0.5 1 413 42 42 THR H H 7.15 0.02 1 414 42 42 THR HA H 3.58 0.02 1 415 42 42 THR HB H 3.27 0.02 1 416 42 42 THR HG1 H 5.58 0.02 1 417 42 42 THR HG2 H 1.08 0.02 1 418 42 42 THR CA C 65.6 0.5 1 419 42 42 THR CB C 68.9 0.5 1 420 42 42 THR CG2 C 25.5 0.5 1 421 42 42 THR N N 111.9 0.5 1 422 43 43 TYR H H 7.04 0.02 1 423 43 43 TYR HA H 3.46 0.02 1 424 43 43 TYR HB2 H 2.93 0.02 2 425 43 43 TYR HB3 H 3.02 0.02 2 426 43 43 TYR HD1 H 7.56 0.02 3 427 43 43 TYR HD2 H 7.56 0.02 3 428 43 43 TYR HE1 H 6.88 0.02 3 429 43 43 TYR HE2 H 6.88 0.02 3 430 43 43 TYR CA C 64.1 0.5 1 431 43 43 TYR CB C 38.3 0.5 1 432 43 43 TYR CD1 C 132.9 0.5 1 433 43 43 TYR CE1 C 118.4 0.5 1 434 43 43 TYR N N 113.5 0.5 1 435 44 44 TYR H H 9.77 0.02 1 436 44 44 TYR HA H 3.99 0.02 1 437 44 44 TYR HB2 H 2.54 0.02 2 438 44 44 TYR HB3 H 3.01 0.02 2 439 44 44 TYR HD1 H 6.03 0.02 3 440 44 44 TYR HD2 H 6.03 0.02 3 441 44 44 TYR HE1 H 6.54 0.02 3 442 44 44 TYR HE2 H 6.54 0.02 3 443 44 44 TYR CA C 61.9 0.5 1 444 44 44 TYR CB C 38.8 0.5 1 445 44 44 TYR CD1 C 132.1 0.5 1 446 44 44 TYR CE1 C 118.3 0.5 1 447 44 44 TYR N N 119.8 0.5 1 448 45 45 HIS H H 6.38 0.02 1 449 45 45 HIS HA H 3.77 0.02 1 450 45 45 HIS HB2 H 2.17 0.02 2 451 45 45 HIS HB3 H 2.66 0.02 2 452 45 45 HIS HD2 H 7.82 0.02 1 453 45 45 HIS HE1 H 7.95 0.02 1 454 45 45 HIS CA C 58.5 0.5 1 455 45 45 HIS CB C 31.6 0.5 1 456 45 45 HIS CD2 C 120.3 0.5 1 457 45 45 HIS CE1 C 139.2 0.5 1 458 45 45 HIS N N 114.5 0.5 1 459 46 46 LEU H H 8.36 0.02 1 460 46 46 LEU HA H 3.66 0.02 1 461 46 46 LEU HB2 H 0.79 0.02 2 462 46 46 LEU HB3 H 1.48 0.02 2 463 46 46 LEU HD1 H 0.39 0.02 2 464 46 46 LEU HD2 H 0.70 0.02 2 465 46 46 LEU HG H 1.17 0.02 1 466 46 46 LEU CA C 57.1 0.5 1 467 46 46 LEU CB C 40.8 0.5 1 468 46 46 LEU CD1 C 21.6 0.5 1 469 46 46 LEU CD2 C 25.8 0.5 1 470 46 46 LEU CG C 26.7 0.5 1 471 46 46 LEU N N 121.1 0.5 1 472 47 47 GLY H H 8.44 0.02 1 473 47 47 GLY HA2 H 3.35 0.02 2 474 47 47 GLY HA3 H 3.53 0.02 2 475 47 47 GLY CA C 47.2 0.5 1 476 47 47 GLY N N 106.5 0.5 1 477 48 48 LYS H H 7.97 0.02 1 478 48 48 LYS HA H 3.80 0.02 1 479 48 48 LYS HB2 H 1.50 0.02 2 480 48 48 LYS HB3 H 1.83 0.02 2 481 48 48 LYS HD2 H 1.36 0.02 2 482 48 48 LYS HD3 H 1.51 0.02 2 483 48 48 LYS HE2 H 2.55 0.02 2 484 48 48 LYS HE3 H 2.81 0.02 2 485 48 48 LYS HG2 H 0.85 0.02 2 486 48 48 LYS HG3 H 1.17 0.02 2 487 48 48 LYS CA C 58.2 0.5 1 488 48 48 LYS CB C 31.6 0.5 1 489 48 48 LYS CD C 28.2 0.5 1 490 48 48 LYS CE C 41.8 0.5 1 491 48 48 LYS CG C 23.4 0.5 1 492 48 48 LYS N N 120.5 0.5 1 493 49 49 LEU H H 7.80 0.02 1 494 49 49 LEU HA H 4.17 0.02 1 495 49 49 LEU HB2 H 1.61 0.02 2 496 49 49 LEU HB3 H 1.86 0.02 2 497 49 49 LEU HD1 H 0.99 0.02 2 498 49 49 LEU HD2 H 0.96 0.02 2 499 49 49 LEU HG H 1.60 0.02 1 500 49 49 LEU CA C 57.5 0.5 1 501 49 49 LEU CB C 41.0 0.5 1 502 49 49 LEU CD1 C 23.5 0.5 1 503 49 49 LEU CD2 C 26.2 0.5 1 504 49 49 LEU CG C 27.0 0.5 1 505 49 49 LEU N N 124.0 0.5 1 506 50 50 TYR H H 8.61 0.02 1 507 50 50 TYR HA H 4.42 0.02 1 508 50 50 TYR HB2 H 2.91 0.02 2 509 50 50 TYR HB3 H 3.39 0.02 2 510 50 50 TYR HD1 H 6.54 0.02 3 511 50 50 TYR HD2 H 6.54 0.02 3 512 50 50 TYR HE1 H 6.72 0.02 3 513 50 50 TYR HE2 H 6.72 0.02 3 514 50 50 TYR CA C 59.6 0.5 1 515 50 50 TYR CB C 35.6 0.5 1 516 50 50 TYR CD1 C 129.6 0.5 1 517 50 50 TYR CE1 C 118.9 0.5 1 518 50 50 TYR N N 119.0 0.5 1 519 51 51 GLU H H 8.41 0.02 1 520 51 51 GLU HA H 3.76 0.02 1 521 51 51 GLU HB2 H 2.24 0.02 2 522 51 51 GLU HB3 H 2.16 0.02 2 523 51 51 GLU HG2 H 1.89 0.02 2 524 51 51 GLU HG3 H 2.65 0.02 2 525 51 51 GLU CA C 61.6 0.5 1 526 51 51 GLU CB C 29.8 0.5 1 527 51 51 GLU CG C 38.4 0.5 1 528 51 51 GLU N N 118.6 0.5 1 529 52 52 ARG H H 7.91 0.02 1 530 52 52 ARG HA H 4.15 0.02 1 531 52 52 ARG HB2 H 2.17 0.02 2 532 52 52 ARG HB3 H 2.10 0.02 2 533 52 52 ARG HD2 H 3.13 0.02 2 534 52 52 ARG HD3 H 3.21 0.02 2 535 52 52 ARG HG2 H 1.67 0.02 2 536 52 52 ARG HG3 H 1.90 0.02 2 537 52 52 ARG CA C 58.6 0.5 1 538 52 52 ARG CB C 29.6 0.5 1 539 52 52 ARG CD C 43.8 0.5 1 540 52 52 ARG CG C 26.9 0.5 1 541 52 52 ARG N N 122.2 0.5 1 542 53 53 LEU H H 7.74 0.02 1 543 53 53 LEU HA H 4.40 0.02 1 544 53 53 LEU HB2 H 1.84 0.02 2 545 53 53 LEU HB3 H 1.77 0.02 2 546 53 53 LEU HD1 H 0.91 0.02 2 547 53 53 LEU HD2 H 0.82 0.02 2 548 53 53 LEU HG H 1.84 0.02 1 549 53 53 LEU CA C 54.1 0.5 1 550 53 53 LEU CB C 41.4 0.5 1 551 53 53 LEU CD1 C 26.5 0.5 1 552 53 53 LEU CD2 C 21.6 0.5 1 553 53 53 LEU CG C 26.3 0.5 1 554 53 53 LEU N N 119.4 0.5 1 555 54 54 ASP H H 8.09 0.02 1 556 54 54 ASP HA H 4.41 0.02 1 557 54 54 ASP HB2 H 2.69 0.02 2 558 54 54 ASP HB3 H 3.19 0.02 2 559 54 54 ASP CA C 55.5 0.5 1 560 54 54 ASP CB C 38.9 0.5 1 561 54 54 ASP N N 116.3 0.5 1 562 55 55 ARG H H 8.42 0.02 1 563 55 55 ARG HA H 4.68 0.02 1 564 55 55 ARG HB2 H 1.45 0.02 2 565 55 55 ARG HB3 H 2.19 0.02 2 566 55 55 ARG HD2 H 2.87 0.02 2 567 55 55 ARG HD3 H 3.48 0.02 2 568 55 55 ARG HE H 7.41 0.02 1 569 55 55 ARG HG2 H 1.55 0.02 2 570 55 55 ARG HG3 H 1.72 0.02 2 571 55 55 ARG CA C 54.0 0.5 1 572 55 55 ARG CB C 29.8 0.5 1 573 55 55 ARG CD C 44.5 0.5 1 574 55 55 ARG CG C 24.6 0.5 1 575 55 55 ARG N N 120.8 0.5 1 576 55 55 ARG NE N 83.1 0.5 1 577 56 56 THR H H 7.87 0.02 1 578 56 56 THR HA H 3.51 0.02 1 579 56 56 THR HB H 3.96 0.02 1 580 56 56 THR HG2 H 1.22 0.02 1 581 56 56 THR CA C 67.5 0.5 1 582 56 56 THR CB C 68.0 0.5 1 583 56 56 THR CG2 C 23.1 0.5 1 584 56 56 THR N N 117.3 0.5 1 585 57 57 ASP H H 8.45 0.02 1 586 57 57 ASP HA H 4.26 0.02 1 587 57 57 ASP HB2 H 2.56 0.02 2 588 57 57 ASP HB3 H 2.64 0.02 2 589 57 57 ASP CA C 57.9 0.5 1 590 57 57 ASP CB C 39.1 0.5 1 591 57 57 ASP N N 120.3 0.5 1 592 58 58 ASP H H 7.54 0.02 1 593 58 58 ASP HA H 4.17 0.02 1 594 58 58 ASP HB2 H 1.41 0.02 2 595 58 58 ASP HB3 H 1.86 0.02 2 596 58 58 ASP CA C 56.9 0.5 1 597 58 58 ASP CB C 38.4 0.5 1 598 58 58 ASP N N 120.2 0.5 1 599 59 59 ALA H H 8.11 0.02 1 600 59 59 ALA HA H 3.76 0.02 1 601 59 59 ALA HB H 1.51 0.02 1 602 59 59 ALA CA C 56.0 0.5 1 603 59 59 ALA CB C 19.2 0.5 1 604 59 59 ALA N N 124.7 0.5 1 605 60 60 ILE H H 8.23 0.02 1 606 60 60 ILE HA H 3.52 0.02 1 607 60 60 ILE HB H 1.88 0.02 1 608 60 60 ILE HD1 H 0.76 0.02 1 609 60 60 ILE HG12 H 0.94 0.02 2 610 60 60 ILE HG13 H 1.89 0.02 2 611 60 60 ILE HG2 H 0.99 0.02 1 612 60 60 ILE CA C 66.8 0.5 1 613 60 60 ILE CB C 38.4 0.5 1 614 60 60 ILE CD1 C 14.1 0.5 1 615 60 60 ILE CG1 C 31.2 0.5 1 616 60 60 ILE CG2 C 17.7 0.5 1 617 60 60 ILE N N 117.6 0.5 1 618 61 61 ASP H H 7.75 0.02 1 619 61 61 ASP HA H 4.44 0.02 1 620 61 61 ASP HB2 H 2.71 0.02 2 621 61 61 ASP HB3 H 2.74 0.02 2 622 61 61 ASP CA C 57.1 0.5 1 623 61 61 ASP CB C 40.5 0.5 1 624 61 61 ASP N N 118.3 0.5 1 625 62 62 THR H H 8.04 0.02 1 626 62 62 THR HA H 4.07 0.02 1 627 62 62 THR HB H 4.25 0.02 1 628 62 62 THR HG2 H 1.35 0.02 1 629 62 62 THR CA C 68.0 0.5 1 630 62 62 THR CB C 68.6 0.5 1 631 62 62 THR CG2 C 22.3 0.5 1 632 62 62 THR N N 119.8 0.5 1 633 63 63 TYR H H 8.97 0.02 1 634 63 63 TYR HA H 4.48 0.02 1 635 63 63 TYR HB2 H 3.23 0.02 2 636 63 63 TYR HB3 H 2.89 0.02 2 637 63 63 TYR HD1 H 6.74 0.02 3 638 63 63 TYR HD2 H 6.74 0.02 3 639 63 63 TYR HE1 H 6.71 0.02 3 640 63 63 TYR HE2 H 6.71 0.02 3 641 63 63 TYR CA C 59.2 0.5 1 642 63 63 TYR CB C 37.7 0.5 1 643 63 63 TYR CD1 C 129.2 0.5 1 644 63 63 TYR CE1 C 119.0 0.5 1 645 63 63 TYR N N 121.7 0.5 1 646 64 64 ALA H H 8.69 0.02 1 647 64 64 ALA HA H 4.00 0.02 1 648 64 64 ALA HB H 1.58 0.02 1 649 64 64 ALA CA C 55.5 0.5 1 650 64 64 ALA CB C 17.8 0.5 1 651 64 64 ALA N N 119.4 0.5 1 652 65 65 GLN H H 8.10 0.02 1 653 65 65 GLN HA H 4.01 0.02 1 654 65 65 GLN HB2 H 2.33 0.02 2 655 65 65 GLN HB3 H 2.13 0.02 2 656 65 65 GLN HE21 H 6.89 0.02 2 657 65 65 GLN HE22 H 7.37 0.02 2 658 65 65 GLN HG2 H 2.42 0.02 2 659 65 65 GLN HG3 H 2.50 0.02 2 660 65 65 GLN CA C 58.6 0.5 1 661 65 65 GLN CB C 28.5 0.5 1 662 65 65 GLN CG C 33.9 0.5 1 663 65 65 GLN N N 119.6 0.5 1 664 65 65 GLN NE2 N 111.7 0.5 1 665 66 66 GLY H H 8.43 0.02 1 666 66 66 GLY HA2 H 3.08 0.02 2 667 66 66 GLY HA3 H 2.52 0.02 2 668 66 66 GLY CA C 46.8 0.5 1 669 66 66 GLY N N 108.2 0.5 1 670 67 67 ILE H H 8.57 0.02 1 671 67 67 ILE HA H 3.32 0.02 1 672 67 67 ILE HB H 1.90 0.02 1 673 67 67 ILE HD1 H 0.76 0.02 1 674 67 67 ILE HG12 H 0.75 0.02 2 675 67 67 ILE HG13 H 1.98 0.02 2 676 67 67 ILE HG2 H 0.80 0.02 1 677 67 67 ILE CA C 65.9 0.5 1 678 67 67 ILE CB C 38.4 0.5 1 679 67 67 ILE CD1 C 14.7 0.5 1 680 67 67 ILE CG1 C 32.1 0.5 1 681 67 67 ILE CG2 C 16.1 0.5 1 682 67 67 ILE N N 123.5 0.5 1 683 68 68 GLU H H 7.03 0.02 1 684 68 68 GLU HA H 3.96 0.02 1 685 68 68 GLU HB2 H 2.10 0.02 2 686 68 68 GLU HB3 H 2.10 0.02 2 687 68 68 GLU HG2 H 2.31 0.02 2 688 68 68 GLU HG3 H 2.41 0.02 2 689 68 68 GLU CA C 58.7 0.5 1 690 68 68 GLU CB C 28.5 0.5 1 691 68 68 GLU CG C 35.6 0.5 1 692 68 68 GLU N N 116.5 0.5 1 693 69 69 VAL H H 7.44 0.02 1 694 69 69 VAL HA H 3.74 0.02 1 695 69 69 VAL HB H 1.87 0.02 1 696 69 69 VAL HG1 H 0.90 0.02 2 697 69 69 VAL HG2 H 1.00 0.02 2 698 69 69 VAL CA C 65.7 0.5 1 699 69 69 VAL CB C 32.0 0.5 1 700 69 69 VAL CG1 C 20.9 0.5 1 701 69 69 VAL CG2 C 21.5 0.5 1 702 69 69 VAL N N 119.5 0.5 1 703 70 70 ALA H H 9.29 0.02 1 704 70 70 ALA HA H 3.82 0.02 1 705 70 70 ALA HB H 1.26 0.02 1 706 70 70 ALA CA C 54.4 0.5 1 707 70 70 ALA CB C 18.0 0.5 1 708 70 70 ALA N N 122.5 0.5 1 709 71 71 ARG H H 8.28 0.02 1 710 71 71 ARG HA H 3.87 0.02 1 711 71 71 ARG HB2 H 1.91 0.02 2 712 71 71 ARG HB3 H 1.85 0.02 2 713 71 71 ARG HD2 H 3.17 0.02 2 714 71 71 ARG HD3 H 3.17 0.02 2 715 71 71 ARG HE H 7.27 0.02 1 716 71 71 ARG HG2 H 1.58 0.02 2 717 71 71 ARG HG3 H 1.82 0.02 2 718 71 71 ARG CA C 59.5 0.5 1 719 71 71 ARG CB C 30.0 0.5 1 720 71 71 ARG CD C 43.1 0.5 1 721 71 71 ARG CG C 27.7 0.5 1 722 71 71 ARG N N 116.9 0.5 1 723 71 71 ARG NE N 84.1 0.5 1 724 72 72 GLU H H 7.39 0.02 1 725 72 72 GLU HA H 4.30 0.02 1 726 72 72 GLU HB2 H 2.10 0.02 2 727 72 72 GLU HB3 H 2.19 0.02 2 728 72 72 GLU HG2 H 2.32 0.02 2 729 72 72 GLU HG3 H 2.39 0.02 2 730 72 72 GLU CA C 57.7 0.5 1 731 72 72 GLU CB C 30.5 0.5 1 732 72 72 GLU CG C 35.6 0.5 1 733 72 72 GLU N N 116.8 0.5 1 734 73 73 GLU H H 8.49 0.02 1 735 73 73 GLU HA H 4.55 0.02 1 736 73 73 GLU HB2 H 2.32 0.02 2 737 73 73 GLU HB3 H 1.78 0.02 2 738 73 73 GLU HG2 H 2.37 0.02 2 739 73 73 GLU HG3 H 2.47 0.02 2 740 73 73 GLU CA C 55.9 0.5 1 741 73 73 GLU CB C 30.8 0.5 1 742 73 73 GLU CG C 34.9 0.5 1 743 73 73 GLU N N 115.0 0.5 1 744 74 74 GLY H H 8.07 0.02 1 745 74 74 GLY HA2 H 4.45 0.02 2 746 74 74 GLY HA3 H 3.83 0.02 2 747 74 74 GLY CA C 44.6 0.5 1 748 74 74 GLY N N 108.1 0.5 1 749 75 75 THR H H 8.76 0.02 1 750 75 75 THR HA H 4.67 0.02 1 751 75 75 THR HB H 4.58 0.02 1 752 75 75 THR HG2 H 1.30 0.02 1 753 75 75 THR CA C 59.0 0.5 1 754 75 75 THR CB C 70.9 0.5 1 755 75 75 THR CG2 C 21.1 0.5 1 756 75 75 THR N N 111.4 0.5 1 757 76 76 GLN H H 8.71 0.02 1 758 76 76 GLN HA H 3.94 0.02 1 759 76 76 GLN HB2 H 2.08 0.02 2 760 76 76 GLN HB3 H 2.08 0.02 2 761 76 76 GLN HE21 H 6.86 0.02 2 762 76 76 GLN HE22 H 7.50 0.02 2 763 76 76 GLN HG2 H 2.42 0.02 2 764 76 76 GLN HG3 H 2.41 0.02 2 765 76 76 GLN CA C 58.7 0.5 1 766 76 76 GLN CB C 27.9 0.5 1 767 76 76 GLN CG C 33.6 0.5 1 768 76 76 GLN N N 123.1 0.5 1 769 76 76 GLN NE2 N 112.9 0.5 1 770 77 77 LYS H H 8.24 0.02 1 771 77 77 LYS HA H 4.00 0.02 1 772 77 77 LYS HB2 H 1.64 0.02 2 773 77 77 LYS HB3 H 1.79 0.02 2 774 77 77 LYS HD2 H 1.57 0.02 2 775 77 77 LYS HD3 H 1.57 0.02 2 776 77 77 LYS HE2 H 2.86 0.02 2 777 77 77 LYS HE3 H 2.86 0.02 2 778 77 77 LYS HG2 H 1.27 0.02 2 779 77 77 LYS HG3 H 1.34 0.02 2 780 77 77 LYS CA C 59.2 0.5 1 781 77 77 LYS CB C 31.9 0.5 1 782 77 77 LYS CD C 28.9 0.5 1 783 77 77 LYS CE C 41.9 0.5 1 784 77 77 LYS CG C 24.4 0.5 1 785 77 77 LYS N N 121.0 0.5 1 786 78 78 ASP H H 7.39 0.02 1 787 78 78 ASP HA H 4.17 0.02 1 788 78 78 ASP HB2 H 2.39 0.02 2 789 78 78 ASP HB3 H 2.65 0.02 2 790 78 78 ASP CA C 57.0 0.5 1 791 78 78 ASP CB C 41.4 0.5 1 792 78 78 ASP N N 117.8 0.5 1 793 79 79 LEU H H 7.69 0.02 1 794 79 79 LEU HA H 3.77 0.02 1 795 79 79 LEU HB2 H 1.37 0.02 2 796 79 79 LEU HB3 H 1.84 0.02 2 797 79 79 LEU HD1 H 0.90 0.02 2 798 79 79 LEU HD2 H 0.85 0.02 2 799 79 79 LEU HG H 1.44 0.02 1 800 79 79 LEU CA C 58.1 0.5 1 801 79 79 LEU CB C 42.1 0.5 1 802 79 79 LEU CD1 C 25.3 0.5 1 803 79 79 LEU CD2 C 25.8 0.5 1 804 79 79 LEU CG C 27.0 0.5 1 805 79 79 LEU N N 118.4 0.5 1 806 80 80 SER H H 8.40 0.02 1 807 80 80 SER HA H 4.17 0.02 1 808 80 80 SER HB2 H 3.92 0.02 2 809 80 80 SER HB3 H 3.92 0.02 2 810 80 80 SER CA C 61.5 0.5 1 811 80 80 SER CB C 62.5 0.5 1 812 80 80 SER N N 114.0 0.5 1 813 81 81 GLU H H 7.93 0.02 1 814 81 81 GLU HA H 4.03 0.02 1 815 81 81 GLU HB2 H 1.89 0.02 2 816 81 81 GLU HB3 H 1.98 0.02 2 817 81 81 GLU HG2 H 2.00 0.02 2 818 81 81 GLU HG3 H 2.00 0.02 2 819 81 81 GLU CA C 59.0 0.5 1 820 81 81 GLU CB C 29.0 0.5 1 821 81 81 GLU CG C 36.0 0.5 1 822 81 81 GLU N N 121.0 0.5 1 823 82 82 LEU H H 7.87 0.02 1 824 82 82 LEU HA H 3.89 0.02 1 825 82 82 LEU HB2 H 1.98 0.02 2 826 82 82 LEU HB3 H 1.37 0.02 2 827 82 82 LEU HD1 H 0.73 0.02 2 828 82 82 LEU HD2 H 1.24 0.02 2 829 82 82 LEU HG H 1.95 0.02 1 830 82 82 LEU CA C 57.9 0.5 1 831 82 82 LEU CB C 43.9 0.5 1 832 82 82 LEU CD1 C 25.1 0.5 1 833 82 82 LEU CD2 C 23.9 0.5 1 834 82 82 LEU CG C 27.5 0.5 1 835 82 82 LEU N N 120.9 0.5 1 836 83 83 GLN H H 8.52 0.02 1 837 83 83 GLN HA H 3.90 0.02 1 838 83 83 GLN HB2 H 2.22 0.02 2 839 83 83 GLN HB3 H 1.95 0.02 2 840 83 83 GLN HE21 H 7.10 0.02 2 841 83 83 GLN HE22 H 6.81 0.02 2 842 83 83 GLN HG2 H 2.27 0.02 2 843 83 83 GLN HG3 H 2.53 0.02 2 844 83 83 GLN CA C 59.2 0.5 1 845 83 83 GLN CB C 28.3 0.5 1 846 83 83 GLN CG C 34.4 0.5 1 847 83 83 GLN N N 118.3 0.5 1 848 83 83 GLN NE2 N 110.2 0.5 1 849 84 84 ASP H H 8.14 0.02 1 850 84 84 ASP HA H 4.34 0.02 1 851 84 84 ASP HB2 H 2.57 0.02 2 852 84 84 ASP HB3 H 2.73 0.02 2 853 84 84 ASP CA C 57.1 0.5 1 854 84 84 ASP CB C 41.0 0.5 1 855 84 84 ASP N N 119.7 0.5 1 856 85 85 ALA H H 7.74 0.02 1 857 85 85 ALA HA H 3.81 0.02 1 858 85 85 ALA HB H 0.78 0.02 1 859 85 85 ALA CA C 54.6 0.5 1 860 85 85 ALA CB C 16.2 0.5 1 861 85 85 ALA N N 121.6 0.5 1 862 86 86 LYS H H 8.07 0.02 1 863 86 86 LYS HA H 3.81 0.02 1 864 86 86 LYS HB2 H 1.70 0.02 2 865 86 86 LYS HB3 H 1.93 0.02 2 866 86 86 LYS HD2 H 1.59 0.02 2 867 86 86 LYS HD3 H 1.59 0.02 2 868 86 86 LYS HE2 H 3.10 0.02 2 869 86 86 LYS HE3 H 2.89 0.02 2 870 86 86 LYS HG2 H 1.41 0.02 2 871 86 86 LYS HG3 H 1.63 0.02 2 872 86 86 LYS CA C 60.6 0.5 1 873 86 86 LYS CB C 33.3 0.5 1 874 86 86 LYS CD C 30.7 0.5 1 875 86 86 LYS CE C 41.9 0.5 1 876 86 86 LYS CG C 25.4 0.5 1 877 86 86 LYS N N 120.2 0.5 1 878 87 87 LEU H H 7.78 0.02 1 879 87 87 LEU HA H 4.16 0.02 1 880 87 87 LEU HB2 H 1.62 0.02 2 881 87 87 LEU HB3 H 1.74 0.02 2 882 87 87 LEU HD1 H 0.87 0.02 2 883 87 87 LEU HD2 H 0.86 0.02 2 884 87 87 LEU HG H 1.66 0.02 1 885 87 87 LEU CA C 57.5 0.5 1 886 87 87 LEU CB C 41.9 0.5 1 887 87 87 LEU CD1 C 24.5 0.5 1 888 87 87 LEU CD2 C 24.1 0.5 1 889 87 87 LEU CG C 26.7 0.5 1 890 87 87 LEU N N 118.4 0.5 1 891 88 88 LYS H H 7.90 0.02 1 892 88 88 LYS HA H 3.96 0.02 1 893 88 88 LYS HB2 H 1.79 0.02 2 894 88 88 LYS HB3 H 1.81 0.02 2 895 88 88 LYS HD2 H 1.61 0.02 2 896 88 88 LYS HD3 H 1.60 0.02 2 897 88 88 LYS HE2 H 2.94 0.02 2 898 88 88 LYS HE3 H 2.94 0.02 2 899 88 88 LYS HG2 H 1.50 0.02 2 900 88 88 LYS HG3 H 1.38 0.02 2 901 88 88 LYS CA C 59.2 0.5 1 902 88 88 LYS CB C 32.0 0.5 1 903 88 88 LYS CD C 28.9 0.5 1 904 88 88 LYS CE C 41.8 0.5 1 905 88 88 LYS CG C 25.4 0.5 1 906 88 88 LYS N N 118.7 0.5 1 907 89 89 ALA H H 8.00 0.02 1 908 89 89 ALA HA H 4.15 0.02 1 909 89 89 ALA HB H 1.53 0.02 1 910 89 89 ALA CA C 54.5 0.5 1 911 89 89 ALA CB C 17.8 0.5 1 912 89 89 ALA N N 122.4 0.5 1 913 90 90 GLU H H 8.30 0.02 1 914 90 90 GLU HA H 3.93 0.02 1 915 90 90 GLU HB2 H 2.24 0.02 2 916 90 90 GLU HB3 H 1.98 0.02 2 917 90 90 GLU HG2 H 2.23 0.02 2 918 90 90 GLU HG3 H 2.59 0.02 2 919 90 90 GLU CA C 58.0 0.5 1 920 90 90 GLU CB C 29.7 0.5 1 921 90 90 GLU CG C 37.2 0.5 1 922 90 90 GLU N N 116.7 0.5 1 923 91 91 GLY H H 7.71 0.02 1 924 91 91 GLY HA2 H 4.07 0.02 2 925 91 91 GLY HA3 H 3.87 0.02 2 926 91 91 GLY CA C 45.5 0.5 1 927 91 91 GLY N N 106.0 0.5 1 928 92 92 LEU H H 7.64 0.02 1 929 92 92 LEU HA H 4.27 0.02 1 930 92 92 LEU HB2 H 1.76 0.02 2 931 92 92 LEU HB3 H 1.52 0.02 2 932 92 92 LEU HD1 H 0.91 0.02 2 933 92 92 LEU HD2 H 0.84 0.02 2 934 92 92 LEU HG H 1.75 0.02 1 935 92 92 LEU CA C 55.2 0.5 1 936 92 92 LEU CB C 42.1 0.5 1 937 92 92 LEU CD1 C 25.2 0.5 1 938 92 92 LEU CD2 C 22.7 0.5 1 939 92 92 LEU CG C 26.6 0.5 1 940 92 92 LEU N N 121.2 0.5 1 941 93 93 GLU H H 8.29 0.02 1 942 93 93 GLU HA H 4.13 0.02 1 943 93 93 GLU HB2 H 1.90 0.02 2 944 93 93 GLU HB3 H 1.89 0.02 2 945 93 93 GLU HG2 H 2.10 0.02 2 946 93 93 GLU HG3 H 2.19 0.02 2 947 93 93 GLU CA C 56.7 0.5 1 948 93 93 GLU CB C 29.7 0.5 1 949 93 93 GLU CG C 36.0 0.5 1 950 93 93 GLU N N 120.2 0.5 1 951 94 94 HIS H H 8.26 0.02 1 952 94 94 HIS HA H 4.56 0.02 1 953 94 94 HIS HB2 H 3.07 0.02 2 954 94 94 HIS HB3 H 3.08 0.02 2 955 94 94 HIS CA C 55.4 0.5 1 956 94 94 HIS CB C 29.7 0.5 1 957 94 94 HIS N N 118.9 0.5 1 958 95 95 HIS H H 8.17 0.02 1 959 95 95 HIS HA H 4.41 0.02 1 960 95 95 HIS HB2 H 3.19 0.02 2 961 95 95 HIS HB3 H 3.18 0.02 2 962 95 95 HIS CA C 57.0 0.5 1 963 95 95 HIS CB C 30.0 0.5 1 964 95 95 HIS N N 125.4 0.5 1 stop_ save_