data_6555 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of YBL071w-A from Saccharomyces cerevisiae ; _BMRB_accession_number 6555 _BMRB_flat_file_name bmr6555.str _Entry_type original _Submission_date 2005-03-18 _Accession_date 2005-03-31 _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 Lukin J. A. . 2 Guido V. . . 3 Arrowsmith C. H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 377 "13C chemical shifts" 308 "15N chemical shifts" 79 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-01 update BMRB 'update entry citation' 2006-04-06 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Biochemical and Structural Characterization of a Novel Family of Cystathionine beta-Synthase Domain Proteins Fused to a Zn Ribbon-Like Domain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18021800 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Proudfoot Michael . . 2 Sanders Stephen A. . 3 Singer Alex . . 4 Zhang Rongguang . . 5 Brown Greg . . 6 Binkowski Andrew . . 7 Xu Linda . . 8 Lukin Jonathan A. . 9 Murzin Alexey G. . 10 Joachimiak Andrzej . . 11 Arrowsmith Cheryl H. . 12 Edwards Aled M. . 13 Savchenko Alexei V. . 14 Yakunin Alexander F. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 375 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 301 _Page_last 315 _Year 2008 _Details . loop_ _Keyword 'Zinc finger' 'Structural Genomics' PSI 'Protein Structure Initiative' 'Northeast Structural Genomics Consortium' NESG 'Ontario Centre for Structural Proteomics' stop_ save_ ################################## # Molecular system description # ################################## save_system_YBL071w-A _Saveframe_category molecular_system _Mol_system_name 'protein YBL071w-A' _Abbreviation_common YBL071w-A _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'protein YBL071w-A' $YBL071w-A 'ZINC ION' $ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all other bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_YBL071w-A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common YBL071w-A _Abbreviation_common YBL071w-A _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 82 _Mol_residue_sequence ; MSTYDEIEIEDMTFEPENQM FTYPCPCGDRFQIYLDDMFE GEKVAVCPSCSLMIDVVFDK EDLAEYYEEAGIHPPEPIAA AA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 THR 4 TYR 5 ASP 6 GLU 7 ILE 8 GLU 9 ILE 10 GLU 11 ASP 12 MET 13 THR 14 PHE 15 GLU 16 PRO 17 GLU 18 ASN 19 GLN 20 MET 21 PHE 22 THR 23 TYR 24 PRO 25 CYS 26 PRO 27 CYS 28 GLY 29 ASP 30 ARG 31 PHE 32 GLN 33 ILE 34 TYR 35 LEU 36 ASP 37 ASP 38 MET 39 PHE 40 GLU 41 GLY 42 GLU 43 LYS 44 VAL 45 ALA 46 VAL 47 CYS 48 PRO 49 SER 50 CYS 51 SER 52 LEU 53 MET 54 ILE 55 ASP 56 VAL 57 VAL 58 PHE 59 ASP 60 LYS 61 GLU 62 ASP 63 LEU 64 ALA 65 GLU 66 TYR 67 TYR 68 GLU 69 GLU 70 ALA 71 GLY 72 ILE 73 HIS 74 PRO 75 PRO 76 GLU 77 PRO 78 ILE 79 ALA 80 ALA 81 ALA 82 ALA stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 REF NP_660100 'Zn-ribbon electron carrier protein, required with Dph1p, Dph2p, Jjj3p, and Dph5p for synthesis of diphthamide, a modified histidine residue on Eft1p or Eft2p; required, with Elongator complex, for modification of wobble nucleosides in tRNA; Kti11p [Saccharomyces cerevisiae]' 100.00 82 100.00 100.00 3.14e-40 SWISS-PROT Q3E840 'Diphthamide biosynthesis protein 3 (Kluyveromyces lactis toxin-insensitive protein 11)' 100.00 82 100.00 100.00 3.14e-40 GenBank EDN64549 'toxin-insensitive protein [Saccharomyces cerevisiae YJM789]' 100.00 82 98.78 98.78 2.02e-39 GenBank EDV12157 'diphthamide biosynthesis protein 3 [Saccharomyces cerevisiae RM11-1a]' 100.00 82 100.00 100.00 3.14e-40 PDB 1YOP 'The Solution Structure Of Kti11p' 100.00 83 98.78 100.00 8.47e-40 PDB 1YWS 'Solution Structure Of Ybl071w-A From Saccharomyces Cerevisiae.' 100.00 82 100.00 100.00 3.14e-40 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jun 10 14:23:33 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $YBL071w-A 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae 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 $YBL071w-A 'recombinant technology' . . . . . 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 $YBL071w-A 1 mM '[U-15N; U-13C]' NaCl 450 mM . benzamidine 1 mM . NaN3 0.01 % . MOPS 10 mM . ZnSO4 0.01 mM . D2O 10 % . H2O 90 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $YBL071w-A 1 mM '[U-15N; U-13C]' NaCl 450 mM . benzamidine 1 mM . NaN3 0.01 % . MOPS 10 mM . ZnSO4 0.01 mM . D2O 99.9 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.1 loop_ _Task processing stop_ _Details 'Delaglio, F.' save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0 loop_ _Task 'structure solution' stop_ _Details 'Guentert, P. et al.' save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task refinement stop_ _Details 'Brunger, A. et al.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH temperature 298 . K 'ionic strength' 450 . mM pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'protein YBL071w-A' _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 MET N N 120.770 0.300 1 2 . 1 MET H H 8.512 0.010 1 3 . 1 MET CA C 55.436 0.300 1 4 . 1 MET HA H 4.525 0.010 1 5 . 1 MET CB C 32.896 0.300 1 6 . 1 MET HB2 H 2.104 0.010 2 7 . 1 MET HB3 H 1.972 0.010 2 8 . 1 MET CG C 31.966 0.300 1 9 . 1 MET HG2 H 2.488 0.010 2 10 . 1 MET HG3 H 2.544 0.010 2 11 . 1 MET C C 176.010 0.300 1 12 . 2 SER N N 116.660 0.300 1 13 . 2 SER H H 8.326 0.010 1 14 . 2 SER CA C 58.167 0.300 1 15 . 2 SER HA H 4.531 0.010 1 16 . 2 SER CB C 63.717 0.300 1 17 . 2 SER HB2 H 3.863 0.010 2 18 . 2 SER HB3 H 3.787 0.010 2 19 . 2 SER C C 174.200 0.300 1 20 . 3 THR N N 115.240 0.300 1 21 . 3 THR H H 8.162 0.010 1 22 . 3 THR CA C 61.174 0.300 1 23 . 3 THR HA H 4.377 0.010 1 24 . 3 THR CB C 70.206 0.300 1 25 . 3 THR HB H 4.130 0.010 1 26 . 3 THR HG2 H 1.064 0.010 1 27 . 3 THR CG2 C 22.293 0.300 1 28 . 3 THR C C 174.520 0.300 1 29 . 4 TYR N N 124.040 0.300 1 30 . 4 TYR H H 9.272 0.010 1 31 . 4 TYR CA C 59.320 0.300 1 32 . 4 TYR HA H 4.431 0.010 1 33 . 4 TYR CB C 39.522 0.300 1 34 . 4 TYR HB2 H 2.931 0.010 2 35 . 4 TYR HB3 H 3.287 0.010 2 36 . 4 TYR C C 174.780 0.300 1 37 . 5 ASP N N 114.390 0.300 1 38 . 5 ASP H H 7.597 0.010 1 39 . 5 ASP CA C 52.357 0.300 1 40 . 5 ASP HA H 4.440 0.010 1 41 . 5 ASP CB C 43.276 0.300 1 42 . 5 ASP HB2 H 2.135 0.010 2 43 . 5 ASP HB3 H 2.352 0.010 2 44 . 5 ASP C C 173.320 0.300 1 45 . 6 GLU N N 120.350 0.300 1 46 . 6 GLU H H 8.956 0.010 1 47 . 6 GLU CA C 54.526 0.300 1 48 . 6 GLU HA H 5.022 0.010 1 49 . 6 GLU CB C 32.150 0.300 1 50 . 6 GLU HB2 H 1.789 0.010 2 51 . 6 GLU CG C 36.593 0.300 1 52 . 6 GLU HG2 H 1.914 0.010 2 53 . 6 GLU C C 174.000 0.300 1 54 . 7 ILE N N 125.750 0.300 1 55 . 7 ILE H H 8.875 0.010 1 56 . 7 ILE CA C 57.119 0.300 1 57 . 7 ILE HA H 4.302 0.010 1 58 . 7 ILE CB C 39.412 0.300 1 59 . 7 ILE HB H 1.492 0.010 1 60 . 7 ILE HG2 H 0.361 0.010 1 61 . 7 ILE CG2 C 17.171 0.300 1 62 . 7 ILE HD1 H 0.176 0.010 1 63 . 7 ILE CD1 C 10.578 0.300 1 64 . 7 ILE C C 175.370 0.300 1 65 . 8 GLU N N 125.390 0.300 1 66 . 8 GLU H H 8.870 0.010 1 67 . 8 GLU CA C 56.604 0.300 1 68 . 8 GLU HA H 4.390 0.010 1 69 . 8 GLU CB C 29.773 0.300 1 70 . 8 GLU HB2 H 1.897 0.010 2 71 . 8 GLU HB3 H 2.343 0.010 2 72 . 8 GLU CG C 36.128 0.300 1 73 . 8 GLU HG2 H 2.708 0.010 2 74 . 8 GLU HG3 H 2.216 0.010 2 75 . 8 GLU C C 179.090 0.300 1 76 . 9 ILE N N 122.040 0.300 1 77 . 9 ILE H H 8.015 0.010 1 78 . 9 ILE CA C 65.248 0.300 1 79 . 9 ILE HA H 3.455 0.010 1 80 . 9 ILE CB C 38.514 0.300 1 81 . 9 ILE HB H 1.449 0.010 1 82 . 9 ILE HG2 H 1.002 0.010 1 83 . 9 ILE CG2 C 15.936 0.300 1 84 . 9 ILE CG1 C 28.336 0.300 1 85 . 9 ILE HG12 H 0.625 0.010 2 86 . 9 ILE HG13 H 0.405 0.010 2 87 . 9 ILE HD1 H -0.142 0.010 1 88 . 9 ILE CD1 C 14.689 0.300 1 89 . 9 ILE C C 176.300 0.300 1 90 . 10 GLU N N 119.670 0.300 1 91 . 10 GLU H H 8.592 0.010 1 92 . 10 GLU CA C 59.205 0.300 1 93 . 10 GLU HA H 4.177 0.010 1 94 . 10 GLU CB C 28.982 0.300 1 95 . 10 GLU HB2 H 2.081 0.010 2 96 . 10 GLU CG C 36.087 0.300 1 97 . 10 GLU HG2 H 2.267 0.010 2 98 . 10 GLU HG3 H 2.352 0.010 2 99 . 10 GLU C C 176.650 0.300 1 100 . 11 ASP N N 117.040 0.300 1 101 . 11 ASP H H 7.968 0.010 1 102 . 11 ASP CA C 55.030 0.300 1 103 . 11 ASP HA H 4.902 0.010 1 104 . 11 ASP CB C 41.752 0.300 1 105 . 11 ASP HB2 H 2.788 0.010 2 106 . 11 ASP HB3 H 2.978 0.010 2 107 . 12 MET N N 118.350 0.300 1 108 . 12 MET H H 7.645 0.010 1 109 . 12 MET CA C 55.007 0.300 1 110 . 12 MET HA H 4.901 0.010 1 111 . 12 MET CB C 33.665 0.300 1 112 . 12 MET HB2 H 2.269 0.010 2 113 . 12 MET HE H 1.507 0.010 1 114 . 12 MET CE C 16.159 0.300 1 115 . 12 MET C C 176.050 0.300 1 116 . 13 THR N N 118.660 0.300 1 117 . 13 THR H H 9.496 0.010 1 118 . 13 THR CA C 62.566 0.300 1 119 . 13 THR HA H 4.582 0.010 1 120 . 13 THR CB C 70.055 0.300 1 121 . 13 THR HB H 4.129 0.010 1 122 . 13 THR HG2 H 1.157 0.010 1 123 . 13 THR CG2 C 21.420 0.300 1 124 . 13 THR C C 173.790 0.300 1 125 . 14 PHE N N 128.710 0.300 1 126 . 14 PHE H H 9.302 0.010 1 127 . 14 PHE CA C 55.782 0.300 1 128 . 14 PHE HA H 4.573 0.010 1 129 . 14 PHE CB C 39.824 0.300 1 130 . 14 PHE HB2 H 2.771 0.010 2 131 . 14 PHE HB3 H 2.935 0.010 2 132 . 14 PHE C C 174.400 0.300 1 133 . 15 GLU N N 129.570 0.300 1 134 . 15 GLU H H 8.458 0.010 1 135 . 15 GLU CA C 52.100 0.300 1 136 . 15 GLU HA H 4.642 0.010 1 137 . 15 GLU CB C 29.273 0.300 1 138 . 15 GLU HB2 H 1.865 0.010 2 139 . 15 GLU HB3 H 1.561 0.010 2 140 . 15 GLU C C 174.290 0.300 1 141 . 16 PRO CD C 51.025 0.300 1 142 . 16 PRO CA C 65.082 0.300 1 143 . 16 PRO HA H 3.344 0.010 1 144 . 16 PRO CB C 31.975 0.300 1 145 . 16 PRO HB2 H 1.987 0.010 2 146 . 16 PRO CG C 26.784 0.300 1 147 . 16 PRO HG2 H 1.987 0.010 2 148 . 16 PRO HD2 H 3.404 0.010 2 149 . 16 PRO HD3 H 3.823 0.010 2 150 . 16 PRO C C 178.400 0.300 1 151 . 17 GLU N N 117.980 0.300 1 152 . 17 GLU H H 9.203 0.010 1 153 . 17 GLU CA C 59.263 0.300 1 154 . 17 GLU HA H 4.016 0.010 1 155 . 17 GLU CB C 28.658 0.300 1 156 . 17 GLU HB2 H 1.929 0.010 2 157 . 17 GLU CG C 36.048 0.300 1 158 . 17 GLU HG2 H 2.244 0.010 2 159 . 17 GLU HG3 H 2.174 0.010 2 160 . 17 GLU C C 176.750 0.300 1 161 . 18 ASN N N 113.100 0.300 1 162 . 18 ASN H H 7.202 0.010 1 163 . 18 ASN CA C 52.180 0.300 1 164 . 18 ASN HA H 4.895 0.010 1 165 . 18 ASN CB C 39.789 0.300 1 166 . 18 ASN HB2 H 2.490 0.010 2 167 . 18 ASN HB3 H 2.937 0.010 2 168 . 18 ASN ND2 N 113.730 0.300 1 169 . 18 ASN HD21 H 6.790 0.010 2 170 . 18 ASN C C 173.910 0.300 1 171 . 19 GLN N N 115.790 0.300 1 172 . 19 GLN H H 7.741 0.010 1 173 . 19 GLN CA C 57.373 0.300 1 174 . 19 GLN HA H 3.309 0.010 1 175 . 19 GLN CB C 26.240 0.300 1 176 . 19 GLN HB2 H 2.100 0.010 2 177 . 19 GLN HB3 H 2.515 0.010 2 178 . 19 GLN CG C 34.037 0.300 1 179 . 19 GLN HG2 H 2.210 0.010 2 180 . 19 GLN NE2 N 111.840 0.300 1 181 . 19 GLN HE21 H 7.503 0.010 2 182 . 19 GLN HE22 H 6.715 0.010 2 183 . 19 GLN C C 173.100 0.300 1 184 . 20 MET N N 116.450 0.300 1 185 . 20 MET H H 7.049 0.010 1 186 . 20 MET CA C 53.984 0.300 1 187 . 20 MET HA H 4.937 0.010 1 188 . 20 MET CB C 37.896 0.300 1 189 . 20 MET HB2 H 1.547 0.010 2 190 . 20 MET CG C 30.454 0.300 1 191 . 20 MET HG2 H 1.977 0.010 2 192 . 20 MET HG3 H 1.555 0.010 2 193 . 20 MET HE H 1.682 0.010 1 194 . 20 MET CE C 16.551 0.300 1 195 . 20 MET C C 172.700 0.300 1 196 . 21 PHE N N 121.710 0.300 1 197 . 21 PHE H H 9.346 0.010 1 198 . 21 PHE CA C 56.068 0.300 1 199 . 21 PHE HA H 5.642 0.010 1 200 . 21 PHE CB C 41.770 0.300 1 201 . 21 PHE HB2 H 2.691 0.010 2 202 . 21 PHE HB3 H 2.740 0.010 2 203 . 21 PHE C C 176.380 0.300 1 204 . 22 THR N N 109.100 0.300 1 205 . 22 THR H H 9.310 0.010 1 206 . 22 THR CA C 59.042 0.300 1 207 . 22 THR HA H 5.920 0.010 1 208 . 22 THR CB C 73.547 0.300 1 209 . 22 THR HB H 4.200 0.010 1 210 . 22 THR HG2 H 1.091 0.010 1 211 . 22 THR CG2 C 21.604 0.300 1 212 . 22 THR C C 173.810 0.300 1 213 . 23 TYR N N 121.210 0.300 1 214 . 23 TYR H H 8.059 0.010 1 215 . 23 TYR CA C 56.746 0.300 1 216 . 23 TYR HA H 5.082 0.010 1 217 . 23 TYR CB C 43.460 0.300 1 218 . 23 TYR HB2 H 2.689 0.010 2 219 . 23 TYR HB3 H 3.326 0.010 2 220 . 23 TYR C C 172.300 0.300 1 221 . 24 PRO CD C 50.451 0.300 1 222 . 24 PRO CA C 64.843 0.300 1 223 . 24 PRO HA H 4.132 0.010 1 224 . 24 PRO CB C 31.977 0.300 1 225 . 24 PRO HB2 H 1.634 0.010 2 226 . 24 PRO HB3 H 2.128 0.010 2 227 . 24 PRO CG C 27.517 0.300 1 228 . 24 PRO HG2 H 1.636 0.010 2 229 . 24 PRO HD2 H 3.322 0.010 2 230 . 24 PRO HD3 H 1.993 0.010 2 231 . 24 PRO C C 174.340 0.300 1 232 . 25 CYS N N 126.160 0.300 1 233 . 25 CYS H H 8.245 0.010 1 234 . 25 CYS CA C 55.077 0.300 1 235 . 25 CYS HA H 4.781 0.010 1 236 . 25 CYS CB C 30.120 0.300 1 237 . 26 PRO CD C 52.262 0.300 1 238 . 26 PRO CA C 64.601 0.300 1 239 . 26 PRO HA H 4.286 0.010 1 240 . 26 PRO CB C 32.338 0.300 1 241 . 26 PRO HB2 H 1.869 0.010 2 242 . 26 PRO HB3 H 2.272 0.010 2 243 . 26 PRO CG C 26.662 0.300 1 244 . 26 PRO HG2 H 1.637 0.010 2 245 . 26 PRO HD2 H 3.379 0.010 2 246 . 26 PRO C C 178.040 0.300 1 247 . 27 CYS N N 124.020 0.300 1 248 . 27 CYS H H 9.730 0.010 1 249 . 27 CYS CA C 60.280 0.300 1 250 . 27 CYS HA H 4.435 0.010 1 251 . 27 CYS CB C 29.140 0.300 1 252 . 27 CYS HB2 H 2.767 0.010 2 253 . 27 CYS HB3 H 3.147 0.010 2 254 . 27 CYS C C 176.890 0.300 1 255 . 28 GLY N N 111.500 0.300 1 256 . 28 GLY H H 8.120 0.010 1 257 . 28 GLY CA C 44.555 0.300 1 258 . 28 GLY HA2 H 4.622 0.010 2 259 . 28 GLY HA3 H 3.605 0.010 2 260 . 28 GLY C C 174.050 0.300 1 261 . 29 ASP N N 128.140 0.300 1 262 . 29 ASP H H 8.734 0.010 1 263 . 29 ASP CA C 52.341 0.300 1 264 . 29 ASP HA H 4.833 0.010 1 265 . 29 ASP CB C 41.387 0.300 1 266 . 29 ASP HB2 H 3.479 0.010 2 267 . 29 ASP HB3 H 2.242 0.010 2 268 . 29 ASP C C 174.160 0.300 1 269 . 30 ARG N N 121.290 0.300 1 270 . 30 ARG H H 8.829 0.010 1 271 . 30 ARG CA C 55.302 0.300 1 272 . 30 ARG HA H 4.834 0.010 1 273 . 30 ARG CB C 32.903 0.300 1 274 . 30 ARG HB2 H 1.622 0.010 2 275 . 30 ARG HB3 H 1.736 0.010 2 276 . 30 ARG CG C 26.870 0.300 1 277 . 30 ARG HG2 H 1.512 0.010 2 278 . 30 ARG CD C 43.424 0.300 1 279 . 30 ARG HD2 H 3.077 0.010 2 280 . 30 ARG NE N 83.820 0.300 1 281 . 30 ARG HE H 7.310 0.010 1 282 . 30 ARG C C 175.360 0.300 1 283 . 31 PHE N N 119.950 0.300 1 284 . 31 PHE H H 8.794 0.010 1 285 . 31 PHE CA C 58.995 0.300 1 286 . 31 PHE HA H 3.961 0.010 1 287 . 31 PHE CB C 40.456 0.300 1 288 . 31 PHE HB3 H 2.685 0.010 2 289 . 31 PHE C C 176.330 0.300 1 290 . 32 GLN N N 116.050 0.300 1 291 . 32 GLN H H 7.934 0.010 1 292 . 32 GLN CA C 54.563 0.300 1 293 . 32 GLN HA H 5.491 0.010 1 294 . 32 GLN CB C 33.307 0.300 1 295 . 32 GLN HB2 H 1.977 0.010 2 296 . 32 GLN HB3 H 2.500 0.010 2 297 . 32 GLN NE2 N 111.220 0.300 1 298 . 32 GLN HE21 H 7.402 0.010 2 299 . 32 GLN HE22 H 6.974 0.010 2 300 . 32 GLN C C 175.250 0.300 1 301 . 33 ILE N N 121.260 0.300 1 302 . 33 ILE H H 8.491 0.010 1 303 . 33 ILE CA C 60.612 0.300 1 304 . 33 ILE HA H 4.627 0.010 1 305 . 33 ILE CB C 41.113 0.300 1 306 . 33 ILE HB H 1.744 0.010 1 307 . 33 ILE HG2 H 0.834 0.010 1 308 . 33 ILE CG2 C 15.047 0.300 1 309 . 33 ILE CG1 C 27.443 0.300 1 310 . 33 ILE HG12 H 1.143 0.010 2 311 . 33 ILE HG13 H 1.845 0.010 2 312 . 33 ILE HD1 H 0.532 0.010 1 313 . 33 ILE CD1 C 13.975 0.300 1 314 . 33 ILE C C 172.040 0.300 1 315 . 34 TYR N N 126.730 0.300 1 316 . 34 TYR H H 9.362 0.010 1 317 . 34 TYR CA C 58.938 0.300 1 318 . 34 TYR HA H 4.932 0.010 1 319 . 34 TYR CB C 38.580 0.300 1 320 . 34 TYR HB2 H 3.073 0.010 2 321 . 34 TYR HB3 H 3.372 0.010 2 322 . 34 TYR C C 177.070 0.300 1 323 . 35 LEU N N 125.250 0.300 1 324 . 35 LEU H H 8.526 0.010 1 325 . 35 LEU CA C 58.516 0.300 1 326 . 35 LEU HA H 4.402 0.010 1 327 . 35 LEU CB C 43.295 0.300 1 328 . 35 LEU HB2 H 1.340 0.010 2 329 . 35 LEU HB3 H 1.909 0.010 2 330 . 35 LEU CG C 26.706 0.300 1 331 . 35 LEU HG H 1.381 0.010 1 332 . 35 LEU HD1 H 0.714 0.010 2 333 . 35 LEU HD2 H 0.033 0.010 2 334 . 35 LEU CD1 C 23.543 0.300 1 335 . 35 LEU CD2 C 24.572 0.300 1 336 . 35 LEU C C 177.460 0.300 1 337 . 36 ASP N N 115.880 0.300 1 338 . 36 ASP H H 9.126 0.010 1 339 . 36 ASP CA C 57.177 0.300 1 340 . 36 ASP HA H 4.589 0.010 1 341 . 36 ASP CB C 40.187 0.300 1 342 . 36 ASP HB2 H 2.634 0.010 2 343 . 36 ASP HB3 H 2.771 0.010 2 344 . 36 ASP C C 179.000 0.300 1 345 . 37 ASP N N 118.120 0.300 1 346 . 37 ASP H H 7.029 0.010 1 347 . 37 ASP CA C 57.152 0.300 1 348 . 37 ASP HA H 4.613 0.010 1 349 . 37 ASP CB C 39.082 0.300 1 350 . 37 ASP HB2 H 2.751 0.010 2 351 . 37 ASP HB3 H 3.085 0.010 2 352 . 37 ASP C C 179.290 0.300 1 353 . 38 MET N N 123.320 0.300 1 354 . 38 MET H H 8.067 0.010 1 355 . 38 MET CA C 58.619 0.300 1 356 . 38 MET HA H 4.902 0.010 1 357 . 38 MET CB C 34.208 0.300 1 358 . 38 MET HB2 H 2.210 0.010 2 359 . 38 MET HB3 H 1.826 0.010 2 360 . 38 MET CG C 30.646 0.300 1 361 . 38 MET HG2 H 2.411 0.010 2 362 . 38 MET HG3 H 2.086 0.010 2 363 . 38 MET HE H 0.387 0.010 1 364 . 38 MET CE C 15.636 0.300 1 365 . 38 MET C C 180.380 0.300 1 366 . 39 PHE N N 122.480 0.300 1 367 . 39 PHE H H 8.739 0.010 1 368 . 39 PHE CA C 62.269 0.300 1 369 . 39 PHE HA H 3.982 0.010 1 370 . 39 PHE CB C 39.497 0.300 1 371 . 39 PHE HB2 H 3.400 0.010 2 372 . 39 PHE HB3 H 3.641 0.010 2 373 . 39 PHE C C 176.740 0.300 1 374 . 40 GLU N N 114.430 0.300 1 375 . 40 GLU H H 7.345 0.010 1 376 . 40 GLU CA C 56.121 0.300 1 377 . 40 GLU HA H 4.379 0.010 1 378 . 40 GLU CB C 29.684 0.300 1 379 . 40 GLU HB2 H 2.216 0.010 2 380 . 40 GLU HB3 H 2.507 0.010 2 381 . 40 GLU CG C 36.117 0.300 1 382 . 40 GLU HG2 H 2.708 0.010 2 383 . 40 GLU HG3 H 2.510 0.010 2 384 . 40 GLU C C 176.680 0.300 1 385 . 41 GLY N N 106.870 0.300 1 386 . 41 GLY H H 7.890 0.010 1 387 . 41 GLY CA C 45.117 0.300 1 388 . 41 GLY HA2 H 4.479 0.010 2 389 . 41 GLY HA3 H 3.674 0.010 2 390 . 41 GLY C C 174.430 0.300 1 391 . 42 GLU N N 124.190 0.300 1 392 . 42 GLU H H 8.430 0.010 1 393 . 42 GLU CA C 57.084 0.300 1 394 . 42 GLU HA H 4.267 0.010 1 395 . 42 GLU CB C 30.660 0.300 1 396 . 42 GLU HB2 H 1.874 0.010 2 397 . 42 GLU CG C 35.900 0.300 1 398 . 42 GLU HG2 H 2.453 0.010 2 399 . 42 GLU C C 175.240 0.300 1 400 . 43 LYS N N 117.830 0.300 1 401 . 43 LYS H H 8.226 0.010 1 402 . 43 LYS CA C 55.203 0.300 1 403 . 43 LYS HA H 4.843 0.010 1 404 . 43 LYS CB C 33.690 0.300 1 405 . 43 LYS HB2 H 2.079 0.010 2 406 . 43 LYS CG C 23.672 0.300 1 407 . 43 LYS HG2 H 1.356 0.010 2 408 . 43 LYS CD C 29.221 0.300 1 409 . 43 LYS HD2 H 1.515 0.010 2 410 . 43 LYS CE C 41.743 0.300 1 411 . 43 LYS HE2 H 2.682 0.010 2 412 . 43 LYS C C 174.410 0.300 1 413 . 44 VAL N N 119.830 0.300 1 414 . 44 VAL H H 7.887 0.010 1 415 . 44 VAL CA C 61.178 0.300 1 416 . 44 VAL HA H 5.017 0.010 1 417 . 44 VAL CB C 33.504 0.300 1 418 . 44 VAL HB H 1.952 0.010 1 419 . 44 VAL HG1 H 0.854 0.010 2 420 . 44 VAL HG2 H 0.914 0.010 2 421 . 44 VAL CG1 C 22.040 0.300 1 422 . 44 VAL CG2 C 21.036 0.300 1 423 . 44 VAL C C 175.000 0.300 1 424 . 45 ALA N N 129.130 0.300 1 425 . 45 ALA H H 8.888 0.010 1 426 . 45 ALA CA C 50.041 0.300 1 427 . 45 ALA HA H 4.806 0.010 1 428 . 45 ALA HB H 0.948 0.010 1 429 . 45 ALA CB C 20.654 0.300 1 430 . 45 ALA C C 175.770 0.300 1 431 . 46 VAL N N 119.110 0.300 1 432 . 46 VAL H H 7.978 0.010 1 433 . 46 VAL CA C 60.690 0.300 1 434 . 46 VAL HA H 5.136 0.010 1 435 . 46 VAL CB C 35.831 0.300 1 436 . 46 VAL HB H 1.973 0.010 1 437 . 46 VAL HG1 H 0.916 0.010 2 438 . 46 VAL CG1 C 21.056 0.300 1 439 . 46 VAL C C 176.390 0.300 1 440 . 47 CYS N N 134.090 0.300 1 441 . 47 CYS H H 9.169 0.010 1 442 . 47 CYS CA C 56.084 0.300 1 443 . 47 CYS HA H 5.149 0.010 1 444 . 47 CYS CB C 30.680 0.300 1 445 . 47 CYS HB2 H 2.199 0.010 2 446 . 47 CYS HB3 H 2.904 0.010 2 447 . 48 PRO CD C 52.190 0.300 1 448 . 48 PRO CA C 64.220 0.300 1 449 . 48 PRO HA H 4.457 0.010 1 450 . 48 PRO CB C 32.505 0.300 1 451 . 48 PRO HB2 H 2.012 0.010 2 452 . 48 PRO HB3 H 2.261 0.010 2 453 . 48 PRO CG C 26.421 0.300 1 454 . 48 PRO HG2 H 2.114 0.010 2 455 . 48 PRO C C 177.680 0.300 1 456 . 49 SER N N 118.610 0.300 1 457 . 49 SER H H 9.181 0.010 1 458 . 49 SER CA C 61.720 0.300 1 459 . 49 SER HA H 4.462 0.010 1 460 . 49 SER CB C 63.240 0.300 1 461 . 49 SER HB2 H 3.692 0.010 2 462 . 49 SER C C 175.190 0.300 1 463 . 50 CYS N N 123.170 0.300 1 464 . 50 CYS H H 8.774 0.010 1 465 . 50 CYS CA C 58.848 0.300 1 466 . 50 CYS HA H 4.965 0.010 1 467 . 50 CYS CB C 31.190 0.300 1 468 . 50 CYS HB2 H 3.032 0.010 2 469 . 50 CYS C C 176.880 0.300 1 470 . 51 SER N N 114.750 0.300 1 471 . 51 SER H H 7.755 0.010 1 472 . 51 SER CA C 61.150 0.300 1 473 . 51 SER HA H 4.237 0.010 1 474 . 51 SER CB C 62.030 0.300 1 475 . 51 SER HB2 H 4.077 0.010 2 476 . 51 SER C C 173.720 0.300 1 477 . 52 LEU N N 125.090 0.300 1 478 . 52 LEU H H 8.769 0.010 1 479 . 52 LEU CA C 56.801 0.300 1 480 . 52 LEU HA H 4.427 0.010 1 481 . 52 LEU CB C 43.837 0.300 1 482 . 52 LEU HB2 H 1.581 0.010 2 483 . 52 LEU HB3 H 2.033 0.010 2 484 . 52 LEU CG C 27.289 0.300 1 485 . 52 LEU HG H 2.038 0.010 1 486 . 52 LEU HD1 H 0.880 0.010 2 487 . 52 LEU CD1 C 23.955 0.300 1 488 . 52 LEU C C 175.320 0.300 1 489 . 53 MET N N 118.070 0.300 1 490 . 53 MET H H 8.063 0.010 1 491 . 53 MET CA C 54.392 0.300 1 492 . 53 MET HA H 5.722 0.010 1 493 . 53 MET CB C 37.354 0.300 1 494 . 53 MET HB2 H 1.901 0.010 2 495 . 53 MET CG C 32.260 0.300 1 496 . 53 MET HG2 H 2.463 0.010 2 497 . 53 MET HG3 H 2.686 0.010 2 498 . 53 MET HE H 2.049 0.010 1 499 . 53 MET CE C 17.220 0.300 1 500 . 53 MET C C 174.750 0.300 1 501 . 54 ILE N N 113.540 0.300 1 502 . 54 ILE H H 8.486 0.010 1 503 . 54 ILE CA C 59.857 0.300 1 504 . 54 ILE HA H 4.666 0.010 1 505 . 54 ILE CB C 40.964 0.300 1 506 . 54 ILE HB H 1.197 0.010 1 507 . 54 ILE HG2 H -0.025 0.010 1 508 . 54 ILE CG2 C 18.041 0.300 1 509 . 54 ILE HD1 H 0.138 0.010 1 510 . 54 ILE CD1 C 13.274 0.300 1 511 . 54 ILE C C 174.210 0.300 1 512 . 55 ASP N N 121.740 0.300 1 513 . 55 ASP H H 8.067 0.010 1 514 . 55 ASP CA C 54.163 0.300 1 515 . 55 ASP HA H 5.109 0.010 1 516 . 55 ASP CB C 42.882 0.300 1 517 . 55 ASP HB2 H 2.525 0.010 2 518 . 55 ASP HB3 H 2.366 0.010 2 519 . 55 ASP C C 174.780 0.300 1 520 . 56 VAL N N 122.270 0.300 1 521 . 56 VAL H H 8.883 0.010 1 522 . 56 VAL CA C 60.746 0.300 1 523 . 56 VAL HA H 4.800 0.010 1 524 . 56 VAL CB C 32.809 0.300 1 525 . 56 VAL HB H 1.785 0.010 1 526 . 56 VAL HG1 H 0.643 0.010 2 527 . 56 VAL HG2 H 0.564 0.010 2 528 . 56 VAL CG1 C 21.345 0.300 1 529 . 56 VAL CG2 C 21.264 0.300 1 530 . 56 VAL C C 174.040 0.300 1 531 . 57 VAL N N 127.970 0.300 1 532 . 57 VAL H H 8.752 0.010 1 533 . 57 VAL CA C 62.348 0.300 1 534 . 57 VAL HA H 3.995 0.010 1 535 . 57 VAL CB C 32.661 0.300 1 536 . 57 VAL HB H 1.786 0.010 1 537 . 57 VAL HG1 H 0.638 0.010 2 538 . 57 VAL HG2 H 0.786 0.010 2 539 . 57 VAL CG1 C 20.076 0.300 1 540 . 57 VAL CG2 C 20.130 0.300 1 541 . 57 VAL C C 175.630 0.300 1 542 . 58 PHE N N 123.700 0.300 1 543 . 58 PHE H H 7.884 0.010 1 544 . 58 PHE CA C 56.450 0.300 1 545 . 58 PHE HA H 4.791 0.010 1 546 . 58 PHE CB C 40.538 0.300 1 547 . 58 PHE HB2 H 2.886 0.010 2 548 . 58 PHE HB3 H 3.045 0.010 2 549 . 58 PHE C C 171.910 0.300 1 550 . 59 ASP N N 121.070 0.300 1 551 . 59 ASP H H 9.184 0.010 1 552 . 59 ASP CA C 52.168 0.300 1 553 . 59 ASP HA H 4.891 0.010 1 554 . 59 ASP CB C 43.777 0.300 1 555 . 59 ASP HB2 H 2.539 0.010 2 556 . 59 ASP HB3 H 2.855 0.010 2 557 . 59 ASP C C 177.510 0.300 1 558 . 60 LYS N N 125.610 0.300 1 559 . 60 LYS H H 8.996 0.010 1 560 . 60 LYS CA C 60.620 0.300 1 561 . 60 LYS HA H 4.009 0.010 1 562 . 60 LYS CB C 32.163 0.300 1 563 . 60 LYS HB2 H 1.803 0.010 2 564 . 60 LYS HB3 H 1.977 0.010 2 565 . 60 LYS CG C 24.925 0.300 1 566 . 60 LYS HG2 H 1.419 0.010 2 567 . 60 LYS CD C 28.870 0.300 1 568 . 60 LYS HD2 H 1.558 0.010 2 569 . 60 LYS CE C 41.592 0.300 1 570 . 60 LYS HE2 H 2.585 0.010 2 571 . 60 LYS C C 178.950 0.300 1 572 . 61 GLU N N 117.300 0.300 1 573 . 61 GLU H H 9.240 0.010 1 574 . 61 GLU CA C 59.205 0.300 1 575 . 61 GLU HA H 4.177 0.010 1 576 . 61 GLU CB C 28.982 0.300 1 577 . 61 GLU HB2 H 2.081 0.010 2 578 . 61 GLU CG C 36.048 0.300 1 579 . 61 GLU HG2 H 2.279 0.010 2 580 . 61 GLU HG3 H 2.345 0.010 2 581 . 61 GLU C C 178.420 0.300 1 582 . 62 ASP N N 118.610 0.300 1 583 . 62 ASP H H 8.212 0.010 1 584 . 62 ASP CA C 56.240 0.300 1 585 . 62 ASP HA H 4.668 0.010 1 586 . 62 ASP CB C 41.710 0.300 1 587 . 62 ASP HB2 H 2.998 0.010 2 588 . 62 ASP HB3 H 3.147 0.010 2 589 . 62 ASP C C 177.710 0.300 1 590 . 63 LEU N N 113.420 0.300 1 591 . 63 LEU H H 7.834 0.010 1 592 . 63 LEU CA C 56.675 0.300 1 593 . 63 LEU HA H 4.394 0.010 1 594 . 63 LEU CB C 41.173 0.300 1 595 . 63 LEU HB2 H 1.814 0.010 2 596 . 63 LEU HB3 H 2.334 0.010 2 597 . 63 LEU CG C 26.486 0.300 1 598 . 63 LEU HG H 2.100 0.010 1 599 . 63 LEU HD1 H 1.109 0.010 2 600 . 63 LEU HD2 H 0.396 0.010 2 601 . 63 LEU CD1 C 25.512 0.300 1 602 . 63 LEU CD2 C 20.416 0.300 1 603 . 63 LEU C C 178.870 0.300 1 604 . 64 ALA N N 121.690 0.300 1 605 . 64 ALA H H 7.740 0.010 1 606 . 64 ALA CA C 56.518 0.300 1 607 . 64 ALA HA H 4.195 0.010 1 608 . 64 ALA HB H 1.604 0.010 1 609 . 64 ALA CB C 17.977 0.300 1 610 . 64 ALA C C 179.930 0.300 1 611 . 65 GLU N N 115.840 0.300 1 612 . 65 GLU H H 8.230 0.010 1 613 . 65 GLU CA C 59.066 0.300 1 614 . 65 GLU HA H 4.047 0.010 1 615 . 65 GLU CB C 29.307 0.300 1 616 . 65 GLU HB2 H 1.866 0.010 2 617 . 65 GLU HB3 H 1.597 0.010 2 618 . 65 GLU CG C 35.262 0.300 1 619 . 65 GLU HG2 H 1.766 0.010 2 620 . 65 GLU HG3 H 1.928 0.010 2 621 . 65 GLU C C 177.970 0.300 1 622 . 66 TYR N N 119.740 0.300 1 623 . 66 TYR H H 7.262 0.010 1 624 . 66 TYR CA C 61.143 0.300 1 625 . 66 TYR HA H 3.868 0.010 1 626 . 66 TYR CB C 36.762 0.300 1 627 . 66 TYR HB2 H 2.466 0.010 2 628 . 66 TYR HB3 H 1.884 0.010 2 629 . 66 TYR C C 177.520 0.300 1 630 . 67 TYR N N 118.390 0.300 1 631 . 67 TYR H H 7.671 0.010 1 632 . 67 TYR CA C 64.299 0.300 1 633 . 67 TYR HA H 3.855 0.010 1 634 . 67 TYR CB C 37.108 0.300 1 635 . 67 TYR HB2 H 2.943 0.010 2 636 . 67 TYR HB3 H 3.157 0.010 2 637 . 67 TYR C C 177.900 0.300 1 638 . 68 GLU N N 117.440 0.300 1 639 . 68 GLU H H 7.828 0.010 1 640 . 68 GLU CA C 59.213 0.300 1 641 . 68 GLU HA H 4.177 0.010 1 642 . 68 GLU CB C 28.982 0.300 1 643 . 68 GLU HB2 H 2.086 0.010 2 644 . 68 GLU CG C 36.120 0.300 1 645 . 68 GLU HG2 H 2.267 0.010 2 646 . 68 GLU HG3 H 2.349 0.010 2 647 . 68 GLU C C 180.290 0.300 1 648 . 69 GLU N N 121.720 0.300 1 649 . 69 GLU H H 8.125 0.010 1 650 . 69 GLU CA C 59.112 0.300 1 651 . 69 GLU HA H 4.088 0.010 1 652 . 69 GLU CB C 29.546 0.300 1 653 . 69 GLU HB2 H 2.257 0.010 2 654 . 69 GLU HB3 H 2.283 0.010 2 655 . 69 GLU CG C 35.485 0.300 1 656 . 69 GLU HG2 H 2.495 0.010 2 657 . 69 GLU C C 177.940 0.300 1 658 . 70 ALA N N 118.700 0.300 1 659 . 70 ALA H H 8.024 0.010 1 660 . 70 ALA CA C 52.239 0.300 1 661 . 70 ALA HA H 4.331 0.010 1 662 . 70 ALA HB H 1.600 0.010 1 663 . 70 ALA CB C 19.289 0.300 1 664 . 70 ALA C C 177.000 0.300 1 665 . 71 GLY N N 108.310 0.300 1 666 . 71 GLY H H 8.055 0.010 1 667 . 71 GLY CA C 46.220 0.300 1 668 . 71 GLY HA2 H 4.003 0.010 2 669 . 71 GLY HA3 H 3.901 0.010 2 670 . 71 GLY C C 174.380 0.300 1 671 . 72 ILE N N 116.150 0.300 1 672 . 72 ILE H H 7.793 0.010 1 673 . 72 ILE CA C 59.257 0.300 1 674 . 72 ILE HA H 4.522 0.010 1 675 . 72 ILE CB C 41.344 0.300 1 676 . 72 ILE HB H 1.941 0.010 1 677 . 72 ILE HG2 H 0.891 0.010 1 678 . 72 ILE CG2 C 17.780 0.300 1 679 . 72 ILE CG1 C 26.743 0.300 1 680 . 72 ILE HG12 H 1.433 0.010 2 681 . 72 ILE HG13 H 1.053 0.010 2 682 . 72 ILE HD1 H 0.851 0.010 1 683 . 72 ILE CD1 C 13.543 0.300 1 684 . 72 ILE C C 174.460 0.300 1 685 . 73 HIS N N 121.440 0.300 1 686 . 73 HIS H H 8.346 0.010 1 687 . 73 HIS CA C 53.420 0.300 1 688 . 73 HIS HA H 4.900 0.010 1 689 . 73 HIS CB C 29.800 0.300 1 690 . 73 HIS HB2 H 2.906 0.010 2 691 . 73 HIS HB3 H 3.117 0.010 2 692 . 73 HIS C C 172.410 0.300 1 693 . 74 PRO CD C 50.226 0.300 1 694 . 74 PRO CA C 61.184 0.300 1 695 . 74 PRO HA H 3.633 0.010 1 696 . 74 PRO CB C 29.915 0.300 1 697 . 74 PRO HB2 H 1.153 0.010 2 698 . 74 PRO HB3 H 1.322 0.010 2 699 . 74 PRO CG C 26.853 0.300 1 700 . 74 PRO HG2 H 1.384 0.010 2 701 . 74 PRO HG3 H 1.753 0.010 2 702 . 74 PRO HD2 H 3.329 0.010 1 703 . 74 PRO HD3 H 3.329 0.010 1 704 . 75 PRO CD C 49.995 0.300 1 705 . 75 PRO CA C 62.480 0.300 1 706 . 75 PRO HA H 4.815 0.010 1 707 . 75 PRO CB C 34.170 0.300 1 708 . 75 PRO HD2 H 3.132 0.010 2 709 . 75 PRO HD3 H 2.210 0.010 2 710 . 76 GLU N N 121.780 0.300 1 711 . 76 GLU H H 8.458 0.010 1 712 . 76 GLU HA H 4.154 0.010 1 713 . 77 PRO CD C 50.525 0.300 1 714 . 77 PRO CA C 63.198 0.300 1 715 . 77 PRO HA H 4.442 0.010 1 716 . 77 PRO CB C 32.090 0.300 1 717 . 77 PRO HB2 H 1.865 0.010 2 718 . 77 PRO HB3 H 2.292 0.010 2 719 . 77 PRO CG C 27.340 0.300 1 720 . 77 PRO HG2 H 2.031 0.010 2 721 . 77 PRO HG3 H 2.026 0.010 2 722 . 77 PRO HD2 H 3.668 0.010 2 723 . 77 PRO HD3 H 3.822 0.010 2 724 . 77 PRO C C 177.040 0.300 1 725 . 78 ILE N N 121.930 0.300 1 726 . 78 ILE H H 8.340 0.010 1 727 . 78 ILE CA C 61.205 0.300 1 728 . 78 ILE HA H 4.112 0.010 1 729 . 78 ILE CB C 38.801 0.300 1 730 . 78 ILE HB H 1.842 0.010 1 731 . 78 ILE HG2 H 0.934 0.010 1 732 . 78 ILE CG2 C 17.590 0.300 1 733 . 78 ILE CG1 C 27.571 0.300 1 734 . 78 ILE HG12 H 1.193 0.010 2 735 . 78 ILE HG13 H 1.595 0.010 2 736 . 78 ILE HD1 H 0.920 0.010 1 737 . 78 ILE CD1 C 13.157 0.300 1 738 . 78 ILE C C 176.040 0.300 1 739 . 79 ALA N N 128.610 0.300 1 740 . 79 ALA H H 8.400 0.010 1 741 . 79 ALA CA C 52.251 0.300 1 742 . 79 ALA HA H 4.282 0.010 1 743 . 79 ALA HB H 1.363 0.010 1 744 . 79 ALA CB C 19.104 0.300 1 745 . 79 ALA C C 177.240 0.300 1 746 . 80 ALA N N 123.710 0.300 1 747 . 80 ALA H H 8.277 0.010 1 748 . 80 ALA CA C 52.251 0.300 1 749 . 80 ALA HA H 4.280 0.010 1 750 . 80 ALA HB H 1.365 0.010 1 751 . 80 ALA CB C 19.104 0.300 1 752 . 80 ALA C C 171.950 0.300 1 753 . 81 ALA N N 123.750 0.300 1 754 . 81 ALA H H 8.325 0.010 1 755 . 81 ALA CA C 52.251 0.300 1 756 . 81 ALA HA H 4.282 0.010 1 757 . 81 ALA HB H 1.363 0.010 1 758 . 81 ALA CB C 19.122 0.300 1 759 . 81 ALA C C 178.320 0.300 1 760 . 82 ALA N N 109.010 0.300 1 761 . 82 ALA H H 8.391 0.010 1 762 . 82 ALA CA C 45.360 0.300 1 763 . 82 ALA HA H 3.984 0.010 1 764 . 82 ALA C C 173.490 0.300 1 stop_ save_