data_15377 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of human DESR1 ; _BMRB_accession_number 15377 _BMRB_flat_file_name bmr15377.str _Entry_type original _Submission_date 2007-07-12 _Accession_date 2007-07-12 _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 Wu Fangming . . 2 Wu Jihui . . 3 Shi Yunyu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 457 "13C chemical shifts" 317 "15N chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-26 update BMRB 'update entity name' 2008-03-13 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of human DESR1, a CSL zinc-binding protein.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18214955 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wu Fangming . . 2 Zhang J. . . 3 Sun J. . . 4 Huang H. . . 5 Ji P. . . 6 Chu W. . . 7 Yu M. . . 8 Yang F. . . 9 Wu Z. . . 10 Wu J. . . 11 Shi Y. . . stop_ _Journal_abbreviation Proteins _Journal_volume 71 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 514 _Page_last 518 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name DESR1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label DESR1 $entity_1 ZN $ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DESR1 _Molecular_mass 9512.521 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; MAVFHDEVEIEDFQYDEDSE TYFYPCPCGDNFSITKEDLE NGEDVATCPSCSLIIKVIYD KDQFVSGETVPAPSANKELV KLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 VAL 4 PHE 5 HIS 6 ASP 7 GLU 8 VAL 9 GLU 10 ILE 11 GLU 12 ASP 13 PHE 14 GLN 15 TYR 16 ASP 17 GLU 18 ASP 19 SER 20 GLU 21 THR 22 TYR 23 PHE 24 TYR 25 PRO 26 CYS 27 PRO 28 CYS 29 GLY 30 ASP 31 ASN 32 PHE 33 SER 34 ILE 35 THR 36 LYS 37 GLU 38 ASP 39 LEU 40 GLU 41 ASN 42 GLY 43 GLU 44 ASP 45 VAL 46 ALA 47 THR 48 CYS 49 PRO 50 SER 51 CYS 52 SER 53 LEU 54 ILE 55 ILE 56 LYS 57 VAL 58 ILE 59 TYR 60 ASP 61 LYS 62 ASP 63 GLN 64 PHE 65 VAL 66 SER 67 GLY 68 GLU 69 THR 70 VAL 71 PRO 72 ALA 73 PRO 74 SER 75 ALA 76 ASN 77 LYS 78 GLU 79 LEU 80 VAL 81 LYS 82 LEU 83 GLU 84 HIS 85 HIS 86 HIS 87 HIS 88 HIS 89 HIS 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 2JR7 "Solution Structure Of Human Desr1" 100.00 89 100.00 100.00 1.95e-57 DBJ BAE02507 "unnamed protein product [Macaca fascicularis]" 91.01 82 98.77 98.77 8.11e-50 EMBL CAH92222 "hypothetical protein [Pongo abelii]" 91.01 82 98.77 98.77 8.11e-50 GB AAH10181 "DPH3, KTI11 homolog (S. cerevisiae) [Homo sapiens]" 91.01 82 98.77 98.77 8.11e-50 GB AAI68674 "Dph3 protein [Rattus norvegicus]" 68.54 73 98.36 100.00 1.20e-35 GB ADZ15684 "DPH3, KTI11 homolog (S. cerevisiae) [synthetic construct]" 91.01 82 98.77 98.77 8.11e-50 GB AIC53581 "DPH3, partial [synthetic construct]" 91.01 82 98.77 98.77 8.11e-50 GB EAW64268 "zinc finger, CSL-type containing 2, isoform CRA_a [Homo sapiens]" 91.01 82 98.77 98.77 8.11e-50 REF NP_001126299 "DPH3 homolog [Pongo abelii]" 91.01 82 98.77 98.77 8.11e-50 REF NP_001247449 "DPH3, KTI11 homolog [Macaca mulatta]" 91.01 82 98.77 98.77 8.11e-50 REF NP_996662 "DPH3 homolog isoform 1 [Homo sapiens]" 91.01 82 98.77 98.77 8.11e-50 REF XP_002759684 "PREDICTED: DPH3 homolog [Callithrix jacchus]" 91.01 82 98.77 98.77 8.11e-50 REF XP_002814073 "PREDICTED: DPH3 homolog [Pongo abelii]" 68.54 85 100.00 100.00 3.70e-36 SP Q4R312 "RecName: Full=DPH3 homolog; AltName: Full=CSL-type zinc finger-containing protein 2 [Macaca fascicularis]" 91.01 82 98.77 98.77 8.11e-50 SP Q5R7N8 "RecName: Full=DPH3 homolog; AltName: Full=CSL-type zinc finger-containing protein 2" 91.01 82 98.77 98.77 8.11e-50 SP Q96FX2 "RecName: Full=DPH3 homolog; AltName: Full=CSL-type zinc finger-containing protein 2; AltName: Full=DelGEF-interacting protein 1" 91.01 82 98.77 98.77 8.11e-50 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 _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens DESR1 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 _Details $entity_1 'recombinant technology' . Escherichia coli BL21(DE3)GOLD 'pET22b (+)' 'the human brain cDNA library' 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 $entity_1 1.5 mM '[U-99% 13C; U-99% 15N]' TRIS 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' beta-mercaptoethanol 14 mM 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.5 mM '[U-99% 13C; U-99% 15N]' TRIS 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' beta-mercaptoethanol 14 mM 'natural abundance' D2O 99.9 % . stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.2 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CSI _Saveframe_category software _Name CSI _Version 1.0 loop_ _Vendor _Address _Electronic_address 'David S. Wishart' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version 2K.2 loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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 pH 7.0 . pH pressure 1 . atm temperature 295 . 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 water C 13 protons ppm 4.799 internal indirect . . . 0.2514 water H 1 protons ppm 4.799 internal direct . . . 1 water N 15 protons ppm 4.799 internal indirect . . . 0.1013 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 '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name DESR1 _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 3 3 VAL HA H 3.945 0.003 . 2 3 3 VAL HB H 1.850 0.005 . 3 3 3 VAL HG1 H 0.769 0.016 . 4 3 3 VAL HG2 H 0.725 0.007 . 5 3 3 VAL C C 175.057 0.009 . 6 3 3 VAL CA C 62.144 0.130 . 7 3 3 VAL CB C 32.855 0.037 . 8 3 3 VAL CG1 C 20.788 0.000 . 9 3 3 VAL CG2 C 20.788 0.000 . 10 4 4 PHE H H 8.335 0.007 . 11 4 4 PHE HA H 4.670 0.005 . 12 4 4 PHE HB2 H 3.141 0.007 . 13 4 4 PHE HB3 H 2.826 0.004 . 14 4 4 PHE HD1 H 7.079 0.005 . 15 4 4 PHE HD2 H 7.079 0.005 . 16 4 4 PHE C C 176.083 0.007 . 17 4 4 PHE CA C 57.476 0.048 . 18 4 4 PHE CB C 39.984 0.063 . 19 4 4 PHE N N 122.211 0.024 . 20 5 5 HIS H H 9.474 0.009 . 21 5 5 HIS HA H 4.446 0.004 . 22 5 5 HIS HB2 H 3.348 0.004 . 23 5 5 HIS HB3 H 3.076 0.004 . 24 5 5 HIS C C 174.013 0.008 . 25 5 5 HIS CA C 58.199 0.207 . 26 5 5 HIS CB C 31.069 0.017 . 27 5 5 HIS N N 124.275 0.021 . 28 6 6 ASP H H 7.521 0.011 . 29 6 6 ASP HA H 4.504 0.007 . 30 6 6 ASP HB2 H 2.401 0.006 . 31 6 6 ASP HB3 H 2.106 0.007 . 32 6 6 ASP C C 173.745 0.023 . 33 6 6 ASP CA C 52.207 0.082 . 34 6 6 ASP CB C 43.109 0.104 . 35 6 6 ASP N N 112.579 0.030 . 36 7 7 GLU H H 8.716 0.010 . 37 7 7 GLU HA H 4.981 0.006 . 38 7 7 GLU HB2 H 1.780 0.010 . 39 7 7 GLU HB3 H 1.606 0.007 . 40 7 7 GLU HG2 H 2.135 0.007 . 41 7 7 GLU HG3 H 1.819 0.005 . 42 7 7 GLU C C 174.859 0.005 . 43 7 7 GLU CA C 55.128 0.054 . 44 7 7 GLU CB C 30.907 0.027 . 45 7 7 GLU CG C 35.620 0.070 . 46 7 7 GLU N N 120.351 0.027 . 47 8 8 VAL H H 8.742 0.011 . 48 8 8 VAL HA H 4.063 0.003 . 49 8 8 VAL HB H 1.296 0.007 . 50 8 8 VAL HG1 H 0.185 0.007 . 51 8 8 VAL HG2 H 0.185 0.007 . 52 8 8 VAL C C 175.183 0.016 . 53 8 8 VAL CA C 61.145 0.120 . 54 8 8 VAL CB C 35.440 0.036 . 55 8 8 VAL CG1 C 20.915 0.000 . 56 8 8 VAL CG2 C 20.915 0.000 . 57 8 8 VAL N N 124.863 0.054 . 58 9 9 GLU H H 8.987 0.007 . 59 9 9 GLU HA H 4.590 0.004 . 60 9 9 GLU HB2 H 2.337 0.007 . 61 9 9 GLU HB3 H 1.892 0.008 . 62 9 9 GLU HG2 H 2.212 0.008 . 63 9 9 GLU HG3 H 2.333 0.004 . 64 9 9 GLU C C 179.194 0.004 . 65 9 9 GLU CA C 56.898 0.101 . 66 9 9 GLU CB C 29.392 0.029 . 67 9 9 GLU CG C 36.528 0.000 . 68 9 9 GLU N N 127.978 0.033 . 69 10 10 ILE H H 8.169 0.009 . 70 10 10 ILE HA H 3.886 0.004 . 71 10 10 ILE HB H 1.089 0.008 . 72 10 10 ILE HD1 H -0.717 0.009 . 73 10 10 ILE HG12 H 0.522 0.008 . 74 10 10 ILE HG13 H 0.411 0.010 . 75 10 10 ILE HG2 H 0.864 0.006 . 76 10 10 ILE C C 176.524 0.002 . 77 10 10 ILE CA C 61.087 0.189 . 78 10 10 ILE CB C 38.620 0.135 . 79 10 10 ILE CD1 C 13.033 0.000 . 80 10 10 ILE CG1 C 28.538 0.114 . 81 10 10 ILE CG2 C 19.069 0.000 . 82 10 10 ILE N N 123.019 0.054 . 83 11 11 GLU H H 8.916 0.008 . 84 11 11 GLU HA H 4.148 0.006 . 85 11 11 GLU HB2 H 2.022 0.005 . 86 11 11 GLU HB3 H 2.022 0.005 . 87 11 11 GLU HG2 H 2.451 0.005 . 88 11 11 GLU HG3 H 2.249 0.005 . 89 11 11 GLU C C 176.605 0.009 . 90 11 11 GLU CA C 59.792 0.083 . 91 11 11 GLU CB C 28.737 0.050 . 92 11 11 GLU CG C 37.252 0.053 . 93 11 11 GLU N N 121.728 0.030 . 94 12 12 ASP H H 8.198 0.008 . 95 12 12 ASP HA H 4.847 0.007 . 96 12 12 ASP HB2 H 2.934 0.004 . 97 12 12 ASP HB3 H 2.853 0.008 . 98 12 12 ASP C C 177.303 0.011 . 99 12 12 ASP CA C 55.227 0.052 . 100 12 12 ASP CB C 41.074 0.037 . 101 12 12 ASP N N 117.289 0.039 . 102 13 13 PHE H H 8.159 0.010 . 103 13 13 PHE HA H 4.831 0.008 . 104 13 13 PHE HB2 H 3.675 0.005 . 105 13 13 PHE HB3 H 3.141 0.007 . 106 13 13 PHE HD1 H 7.206 0.009 . 107 13 13 PHE HD2 H 7.206 0.009 . 108 13 13 PHE HE1 H 6.595 0.006 . 109 13 13 PHE HE2 H 6.595 0.006 . 110 13 13 PHE C C 176.571 0.009 . 111 13 13 PHE CA C 58.278 0.108 . 112 13 13 PHE CB C 39.824 0.027 . 113 13 13 PHE N N 120.780 0.039 . 114 14 14 GLN H H 9.457 0.009 . 115 14 14 GLN HA H 4.648 0.004 . 116 14 14 GLN HB2 H 1.986 0.005 . 117 14 14 GLN HB3 H 1.679 0.006 . 118 14 14 GLN HG2 H 2.361 0.012 . 119 14 14 GLN HG3 H 2.318 0.005 . 120 14 14 GLN C C 175.044 0.003 . 121 14 14 GLN CA C 55.116 0.142 . 122 14 14 GLN CB C 30.655 0.018 . 123 14 14 GLN CG C 34.078 0.030 . 124 14 14 GLN N N 120.525 0.028 . 125 15 15 TYR H H 9.006 0.009 . 126 15 15 TYR HA H 4.687 0.006 . 127 15 15 TYR HB2 H 2.684 0.003 . 128 15 15 TYR HB3 H 2.684 0.003 . 129 15 15 TYR HD1 H 5.829 0.004 . 130 15 15 TYR HD2 H 5.829 0.004 . 131 15 15 TYR HE1 H 6.151 0.010 . 132 15 15 TYR HE2 H 6.151 0.010 . 133 15 15 TYR C C 174.367 0.026 . 134 15 15 TYR CA C 56.674 0.117 . 135 15 15 TYR CB C 39.992 0.073 . 136 15 15 TYR N N 125.281 0.028 . 137 16 16 ASP H H 8.559 0.010 . 138 16 16 ASP HA H 4.672 0.005 . 139 16 16 ASP HB2 H 2.867 0.005 . 140 16 16 ASP HB3 H 2.471 0.005 . 141 16 16 ASP C C 174.502 0.011 . 142 16 16 ASP CA C 52.354 0.107 . 143 16 16 ASP CB C 42.651 0.055 . 144 16 16 ASP N N 129.733 0.019 . 145 17 17 GLU H H 8.500 0.010 . 146 17 17 GLU HA H 3.466 0.003 . 147 17 17 GLU HB2 H 1.946 0.004 . 148 17 17 GLU HB3 H 1.946 0.004 . 149 17 17 GLU HG2 H 2.289 0.008 . 150 17 17 GLU HG3 H 2.289 0.008 . 151 17 17 GLU C C 178.165 0.056 . 152 17 17 GLU CA C 58.914 0.110 . 153 17 17 GLU CB C 29.550 0.030 . 154 17 17 GLU CG C 35.974 0.056 . 155 17 17 GLU N N 125.373 0.018 . 156 18 18 ASP H H 8.235 0.008 . 157 18 18 ASP HA H 4.343 0.004 . 158 18 18 ASP HB2 H 2.707 0.006 . 159 18 18 ASP HB3 H 2.592 0.004 . 160 18 18 ASP C C 177.012 0.008 . 161 18 18 ASP CA C 57.438 0.012 . 162 18 18 ASP CB C 40.662 0.085 . 163 18 18 ASP N N 117.815 0.043 . 164 19 19 SER H H 7.414 0.010 . 165 19 19 SER HA H 4.510 0.004 . 166 19 19 SER HB2 H 4.004 0.007 . 167 19 19 SER HB3 H 3.687 0.005 . 168 19 19 SER C C 175.138 0.005 . 169 19 19 SER CA C 58.038 0.134 . 170 19 19 SER CB C 64.984 0.103 . 171 19 19 SER N N 110.364 0.029 . 172 20 20 GLU H H 7.851 0.007 . 173 20 20 GLU HA H 3.830 0.003 . 174 20 20 GLU HB2 H 2.209 0.011 . 175 20 20 GLU HB3 H 2.180 0.004 . 176 20 20 GLU HG2 H 2.234 0.002 . 177 20 20 GLU HG3 H 2.174 0.003 . 178 20 20 GLU C C 174.867 0.009 . 179 20 20 GLU CA C 57.461 0.096 . 180 20 20 GLU CB C 27.671 0.062 . 181 20 20 GLU CG C 36.687 0.017 . 182 20 20 GLU N N 123.978 0.029 . 183 21 21 THR H H 7.098 0.010 . 184 21 21 THR HA H 4.542 0.004 . 185 21 21 THR HB H 3.692 0.006 . 186 21 21 THR HG2 H 0.590 0.006 . 187 21 21 THR C C 170.143 0.008 . 188 21 21 THR CA C 62.574 0.046 . 189 21 21 THR CB C 71.770 0.115 . 190 21 21 THR CG2 C 21.704 0.000 . 191 21 21 THR N N 112.258 0.021 . 192 22 22 TYR H H 8.973 0.010 . 193 22 22 TYR HA H 5.313 0.006 . 194 22 22 TYR HB2 H 2.762 0.012 . 195 22 22 TYR HB3 H 2.727 0.007 . 196 22 22 TYR HD1 H 6.800 0.005 . 197 22 22 TYR HD2 H 6.800 0.005 . 198 22 22 TYR HE1 H 6.335 0.005 . 199 22 22 TYR HE2 H 6.335 0.005 . 200 22 22 TYR C C 175.050 0.034 . 201 22 22 TYR CA C 57.476 0.116 . 202 22 22 TYR CB C 39.427 0.069 . 203 22 22 TYR N N 125.053 0.041 . 204 23 23 PHE H H 9.336 0.009 . 205 23 23 PHE HA H 6.075 0.007 . 206 23 23 PHE HB2 H 2.894 0.011 . 207 23 23 PHE HB3 H 2.817 0.007 . 208 23 23 PHE HD1 H 7.051 0.006 . 209 23 23 PHE HD2 H 7.051 0.006 . 210 23 23 PHE HE1 H 7.157 0.009 . 211 23 23 PHE HE2 H 7.157 0.009 . 212 23 23 PHE C C 174.875 0.006 . 213 23 23 PHE CA C 56.870 0.060 . 214 23 23 PHE CB C 44.043 0.019 . 215 23 23 PHE N N 119.053 0.022 . 216 24 24 TYR H H 8.904 0.009 . 217 24 24 TYR HA H 4.879 0.009 . 218 24 24 TYR HB2 H 1.966 0.007 . 219 24 24 TYR HB3 H 1.316 0.006 . 220 24 24 TYR HD1 H 6.677 0.010 . 221 24 24 TYR HD2 H 6.677 0.010 . 222 24 24 TYR HE1 H 6.800 0.003 . 223 24 24 TYR HE2 H 6.800 0.003 . 224 24 24 TYR C C 171.869 0.000 . 225 24 24 TYR CA C 55.887 0.000 . 226 24 24 TYR CB C 42.329 0.000 . 227 24 24 TYR N N 124.896 0.021 . 228 25 25 PRO HA H 4.632 0.004 . 229 25 25 PRO HB2 H 2.067 0.008 . 230 25 25 PRO HB3 H 1.504 0.005 . 231 25 25 PRO HD2 H 3.323 0.002 . 232 25 25 PRO HD3 H 1.996 0.005 . 233 25 25 PRO HG2 H 1.548 0.011 . 234 25 25 PRO HG3 H 1.590 0.012 . 235 25 25 PRO C C 174.868 0.005 . 236 25 25 PRO CA C 64.093 0.062 . 237 25 25 PRO CB C 32.153 0.152 . 238 25 25 PRO CD C 50.460 0.000 . 239 25 25 PRO CG C 27.130 0.000 . 240 26 26 CYS H H 8.456 0.009 . 241 26 26 CYS HA H 4.864 0.008 . 242 26 26 CYS HB2 H 2.063 0.003 . 243 26 26 CYS HB3 H 1.408 0.008 . 244 26 26 CYS C C 176.816 0.000 . 245 26 26 CYS CA C 55.025 0.000 . 246 26 26 CYS CB C 31.237 0.000 . 247 26 26 CYS N N 125.086 0.032 . 248 27 27 PRO HA H 4.249 0.003 . 249 27 27 PRO HB2 H 2.292 0.006 . 250 27 27 PRO HB3 H 1.838 0.010 . 251 27 27 PRO HD2 H 3.619 0.005 . 252 27 27 PRO HD3 H 3.619 0.005 . 253 27 27 PRO HG2 H 1.771 0.007 . 254 27 27 PRO HG3 H 1.722 0.009 . 255 27 27 PRO C C 178.090 0.002 . 256 27 27 PRO CA C 64.708 0.124 . 257 27 27 PRO CB C 32.421 0.014 . 258 27 27 PRO CD C 52.615 0.000 . 259 27 27 PRO CG C 27.312 0.000 . 260 28 28 CYS H H 9.917 0.007 . 261 28 28 CYS HA H 4.375 0.003 . 262 28 28 CYS HB2 H 3.104 0.004 . 263 28 28 CYS HB3 H 2.751 0.005 . 264 28 28 CYS C C 176.877 0.009 . 265 28 28 CYS CA C 60.434 0.065 . 266 28 28 CYS CB C 29.573 0.022 . 267 28 28 CYS N N 124.424 0.022 . 268 29 29 GLY H H 8.086 0.009 . 269 29 29 GLY HA2 H 4.569 0.006 . 270 29 29 GLY HA3 H 3.557 0.005 . 271 29 29 GLY C C 174.183 0.009 . 272 29 29 GLY CA C 44.643 0.063 . 273 29 29 GLY N N 111.603 0.022 . 274 30 30 ASP H H 8.553 0.010 . 275 30 30 ASP HA H 4.692 0.005 . 276 30 30 ASP HB2 H 3.502 0.006 . 277 30 30 ASP HB3 H 2.172 0.005 . 278 30 30 ASP C C 173.464 0.008 . 279 30 30 ASP CA C 52.191 0.043 . 280 30 30 ASP CB C 41.846 0.024 . 281 30 30 ASP N N 128.125 0.036 . 282 31 31 ASN H H 9.375 0.011 . 283 31 31 ASN HA H 5.280 0.005 . 284 31 31 ASN HB2 H 2.653 0.004 . 285 31 31 ASN HB3 H 2.512 0.005 . 286 31 31 ASN C C 175.930 0.008 . 287 31 31 ASN CA C 53.120 0.156 . 288 31 31 ASN CB C 42.874 0.063 . 289 31 31 ASN N N 117.868 0.022 . 290 32 32 PHE H H 9.406 0.010 . 291 32 32 PHE HA H 4.471 0.006 . 292 32 32 PHE HB2 H 2.909 0.011 . 293 32 32 PHE HB3 H 2.807 0.007 . 294 32 32 PHE HD1 H 7.154 0.004 . 295 32 32 PHE HD2 H 7.154 0.004 . 296 32 32 PHE HE1 H 7.176 0.008 . 297 32 32 PHE HE2 H 7.176 0.008 . 298 32 32 PHE C C 176.895 0.006 . 299 32 32 PHE CA C 58.973 0.089 . 300 32 32 PHE CB C 40.746 0.065 . 301 32 32 PHE N N 120.771 0.017 . 302 33 33 SER H H 8.499 0.009 . 303 33 33 SER HA H 5.935 0.004 . 304 33 33 SER HB2 H 3.832 0.005 . 305 33 33 SER HB3 H 3.529 0.004 . 306 33 33 SER C C 173.250 0.005 . 307 33 33 SER CA C 56.904 0.060 . 308 33 33 SER CB C 67.789 0.013 . 309 33 33 SER N N 114.024 0.016 . 310 34 34 ILE H H 8.669 0.012 . 311 34 34 ILE HA H 4.753 0.003 . 312 34 34 ILE HB H 1.659 0.007 . 313 34 34 ILE HD1 H 0.399 0.004 . 314 34 34 ILE HG12 H 1.811 0.007 . 315 34 34 ILE HG13 H 1.084 0.008 . 316 34 34 ILE HG2 H 0.395 0.008 . 317 34 34 ILE C C 173.138 0.016 . 318 34 34 ILE CA C 60.651 0.076 . 319 34 34 ILE CB C 41.564 0.051 . 320 34 34 ILE CG1 C 29.450 0.070 . 321 34 34 ILE CG2 C 15.063 0.000 . 322 34 34 ILE N N 120.690 0.039 . 323 35 35 THR H H 8.934 0.008 . 324 35 35 THR HA H 4.870 0.008 . 325 35 35 THR HB H 4.884 0.007 . 326 35 35 THR HG2 H 1.356 0.004 . 327 35 35 THR C C 174.831 0.004 . 328 35 35 THR CA C 61.373 0.216 . 329 35 35 THR CB C 71.106 0.096 . 330 35 35 THR CG2 C 22.118 0.000 . 331 35 35 THR N N 118.587 0.032 . 332 36 36 LYS H H 8.660 0.012 . 333 36 36 LYS HA H 3.979 0.004 . 334 36 36 LYS HB2 H 2.086 0.006 . 335 36 36 LYS HB3 H 1.936 0.011 . 336 36 36 LYS HD2 H 1.818 0.006 . 337 36 36 LYS HD3 H 1.700 0.006 . 338 36 36 LYS HE2 H 2.978 0.005 . 339 36 36 LYS HE3 H 2.978 0.005 . 340 36 36 LYS HG2 H 1.538 0.013 . 341 36 36 LYS HG3 H 1.482 0.007 . 342 36 36 LYS C C 177.487 0.005 . 343 36 36 LYS CA C 60.752 0.053 . 344 36 36 LYS CB C 33.332 0.043 . 345 36 36 LYS CD C 29.564 0.098 . 346 36 36 LYS CE C 41.721 0.110 . 347 36 36 LYS CG C 24.802 0.060 . 348 36 36 LYS N N 121.028 0.042 . 349 37 37 GLU H H 8.367 0.009 . 350 37 37 GLU HA H 3.997 0.005 . 351 37 37 GLU HB2 H 1.994 0.009 . 352 37 37 GLU HB3 H 1.907 0.007 . 353 37 37 GLU HG2 H 2.269 0.007 . 354 37 37 GLU HG3 H 2.181 0.010 . 355 37 37 GLU C C 177.992 0.001 . 356 37 37 GLU CA C 59.513 0.049 . 357 37 37 GLU CB C 29.663 0.047 . 358 37 37 GLU CG C 36.308 0.107 . 359 37 37 GLU N N 117.780 0.025 . 360 38 38 ASP H H 7.943 0.011 . 361 38 38 ASP HA H 4.352 0.004 . 362 38 38 ASP HB2 H 3.065 0.007 . 363 38 38 ASP HB3 H 2.324 0.009 . 364 38 38 ASP C C 178.821 0.009 . 365 38 38 ASP CA C 57.804 0.066 . 366 38 38 ASP CB C 39.342 0.023 . 367 38 38 ASP N N 120.207 0.027 . 368 39 39 LEU H H 7.627 0.008 . 369 39 39 LEU HA H 3.925 0.006 . 370 39 39 LEU HB2 H 1.315 0.007 . 371 39 39 LEU HB3 H 0.247 0.010 . 372 39 39 LEU HD1 H -0.400 0.012 . 373 39 39 LEU HD2 H -0.581 0.009 . 374 39 39 LEU HG H 1.012 0.011 . 375 39 39 LEU C C 181.325 0.007 . 376 39 39 LEU CA C 57.781 0.065 . 377 39 39 LEU CB C 40.911 0.062 . 378 39 39 LEU CD1 C 22.225 0.060 . 379 39 39 LEU CD2 C 22.225 0.060 . 380 39 39 LEU CG C 26.667 0.017 . 381 39 39 LEU N N 121.874 0.011 . 382 40 40 GLU H H 8.428 0.008 . 383 40 40 GLU HA H 4.011 0.006 . 384 40 40 GLU HB2 H 2.261 0.005 . 385 40 40 GLU HB3 H 1.935 0.004 . 386 40 40 GLU HG2 H 2.583 0.005 . 387 40 40 GLU HG3 H 2.248 0.006 . 388 40 40 GLU C C 177.843 0.003 . 389 40 40 GLU CA C 58.986 0.078 . 390 40 40 GLU CB C 29.136 0.097 . 391 40 40 GLU CG C 36.781 0.076 . 392 40 40 GLU N N 119.906 0.021 . 393 41 41 ASN H H 7.682 0.009 . 394 41 41 ASN HA H 4.824 0.006 . 395 41 41 ASN HB2 H 3.053 0.003 . 396 41 41 ASN HB3 H 2.896 0.006 . 397 41 41 ASN C C 175.915 0.007 . 398 41 41 ASN CA C 53.099 0.063 . 399 41 41 ASN CB C 39.463 0.028 . 400 41 41 ASN N N 115.760 0.008 . 401 42 42 GLY H H 8.028 0.010 . 402 42 42 GLY HA2 H 4.064 0.007 . 403 42 42 GLY HA3 H 3.926 0.005 . 404 42 42 GLY C C 174.972 0.005 . 405 42 42 GLY CA C 46.194 0.046 . 406 42 42 GLY N N 109.295 0.029 . 407 43 43 GLU H H 8.158 0.009 . 408 43 43 GLU HA H 4.298 0.010 . 409 43 43 GLU HB2 H 2.117 0.007 . 410 43 43 GLU HB3 H 1.658 0.006 . 411 43 43 GLU HG2 H 2.290 0.008 . 412 43 43 GLU HG3 H 2.290 0.008 . 413 43 43 GLU C C 176.871 0.017 . 414 43 43 GLU CA C 56.308 0.081 . 415 43 43 GLU CB C 30.088 0.043 . 416 43 43 GLU CG C 35.645 0.087 . 417 43 43 GLU N N 120.643 0.051 . 418 44 44 ASP H H 8.470 0.009 . 419 44 44 ASP HA H 4.563 0.006 . 420 44 44 ASP HB2 H 3.317 0.007 . 421 44 44 ASP HB3 H 2.352 0.005 . 422 44 44 ASP C C 173.907 0.016 . 423 44 44 ASP CA C 53.229 0.073 . 424 44 44 ASP CB C 41.617 0.023 . 425 44 44 ASP N N 119.530 0.049 . 426 45 45 VAL H H 7.331 0.010 . 427 45 45 VAL HA H 4.911 0.007 . 428 45 45 VAL HB H 2.022 0.007 . 429 45 45 VAL HG1 H 1.047 0.007 . 430 45 45 VAL HG2 H 0.958 0.006 . 431 45 45 VAL C C 174.920 0.006 . 432 45 45 VAL CA C 61.265 0.145 . 433 45 45 VAL CB C 34.356 0.036 . 434 45 45 VAL CG1 C 21.545 0.000 . 435 45 45 VAL CG2 C 22.221 0.043 . 436 45 45 VAL N N 116.507 0.025 . 437 46 46 ALA H H 8.927 0.009 . 438 46 46 ALA HA H 4.973 0.006 . 439 46 46 ALA HB H 1.177 0.005 . 440 46 46 ALA C C 175.573 0.012 . 441 46 46 ALA CA C 50.317 0.048 . 442 46 46 ALA CB C 21.068 0.029 . 443 46 46 ALA N N 129.137 0.052 . 444 47 47 THR H H 8.045 0.009 . 445 47 47 THR HA H 5.311 0.006 . 446 47 47 THR HB H 4.119 0.009 . 447 47 47 THR HG2 H 1.180 0.003 . 448 47 47 THR C C 174.128 0.016 . 449 47 47 THR CA C 61.303 0.161 . 450 47 47 THR CB C 71.051 0.096 . 451 47 47 THR CG2 C 21.389 0.000 . 452 47 47 THR N N 114.564 0.024 . 453 48 48 CYS H H 9.113 0.009 . 454 48 48 CYS HA H 5.170 0.006 . 455 48 48 CYS HB2 H 2.878 0.005 . 456 48 48 CYS HB3 H 2.184 0.008 . 457 48 48 CYS C C 175.966 0.000 . 458 48 48 CYS CA C 55.832 0.000 . 459 48 48 CYS CB C 31.446 0.000 . 460 48 48 CYS N N 131.497 0.019 . 461 49 49 PRO HA H 4.451 0.004 . 462 49 49 PRO HB2 H 2.281 0.005 . 463 49 49 PRO HB3 H 1.993 0.005 . 464 49 49 PRO HD2 H 4.318 0.006 . 465 49 49 PRO HD3 H 4.144 0.006 . 466 49 49 PRO HG2 H 2.168 0.005 . 467 49 49 PRO HG3 H 2.068 0.008 . 468 49 49 PRO C C 177.961 0.001 . 469 49 49 PRO CA C 64.042 0.112 . 470 49 49 PRO CB C 32.317 0.182 . 471 49 49 PRO CD C 52.359 0.000 . 472 49 49 PRO CG C 26.334 0.000 . 473 50 50 SER H H 9.395 0.010 . 474 50 50 SER HA H 4.468 0.003 . 475 50 50 SER HB2 H 3.778 0.006 . 476 50 50 SER HB3 H 3.684 0.007 . 477 50 50 SER C C 174.431 0.002 . 478 50 50 SER CA C 61.417 0.134 . 479 50 50 SER CB C 64.428 0.136 . 480 50 50 SER N N 118.883 0.038 . 481 51 51 CYS H H 8.635 0.010 . 482 51 51 CYS HA H 4.972 0.003 . 483 51 51 CYS HB2 H 2.977 0.004 . 484 51 51 CYS HB3 H 2.498 0.004 . 485 51 51 CYS C C 176.030 0.010 . 486 51 51 CYS CA C 59.013 0.107 . 487 51 51 CYS CB C 31.478 0.054 . 488 51 51 CYS N N 124.460 0.017 . 489 52 52 SER H H 7.714 0.008 . 490 52 52 SER HA H 4.347 0.006 . 491 52 52 SER HB2 H 4.128 0.006 . 492 52 52 SER HB3 H 3.997 0.004 . 493 52 52 SER C C 174.541 0.003 . 494 52 52 SER CA C 60.217 0.134 . 495 52 52 SER CB C 62.691 0.237 . 496 52 52 SER N N 113.102 0.018 . 497 53 53 LEU H H 8.746 0.009 . 498 53 53 LEU HA H 4.424 0.004 . 499 53 53 LEU HB2 H 2.104 0.012 . 500 53 53 LEU HB3 H 1.347 0.006 . 501 53 53 LEU HD1 H 0.640 0.006 . 502 53 53 LEU HD2 H 0.910 0.006 . 503 53 53 LEU HG H 2.087 0.001 . 504 53 53 LEU C C 176.008 0.009 . 505 53 53 LEU CA C 56.873 0.128 . 506 53 53 LEU CB C 43.563 0.067 . 507 53 53 LEU CD1 C 25.169 0.037 . 508 53 53 LEU CD2 C 22.970 0.110 . 509 53 53 LEU CG C 27.285 0.069 . 510 53 53 LEU N N 125.504 0.063 . 511 54 54 ILE H H 7.947 0.010 . 512 54 54 ILE HA H 5.524 0.009 . 513 54 54 ILE HB H 1.869 0.005 . 514 54 54 ILE HD1 H 0.643 0.006 . 515 54 54 ILE HG12 H 1.639 0.005 . 516 54 54 ILE HG13 H 1.137 0.007 . 517 54 54 ILE HG2 H 1.005 0.007 . 518 54 54 ILE C C 175.410 0.014 . 519 54 54 ILE CA C 59.800 0.108 . 520 54 54 ILE CB C 42.663 0.125 . 521 54 54 ILE CD1 C 14.348 0.000 . 522 54 54 ILE CG1 C 26.133 0.029 . 523 54 54 ILE CG2 C 19.332 0.000 . 524 54 54 ILE N N 113.094 0.018 . 525 55 55 ILE H H 8.579 0.010 . 526 55 55 ILE HA H 4.873 0.006 . 527 55 55 ILE HB H 1.237 0.008 . 528 55 55 ILE HD1 H 0.095 0.006 . 529 55 55 ILE HG12 H 0.958 0.011 . 530 55 55 ILE HG13 H 0.112 0.009 . 531 55 55 ILE HG2 H 0.183 0.007 . 532 55 55 ILE C C 173.426 0.005 . 533 55 55 ILE CA C 59.447 0.093 . 534 55 55 ILE CB C 41.220 0.081 . 535 55 55 ILE CD1 C 14.707 0.000 . 536 55 55 ILE CG1 C 25.367 0.034 . 537 55 55 ILE CG2 C 19.117 0.000 . 538 55 55 ILE N N 115.361 0.022 . 539 56 56 LYS H H 7.796 0.008 . 540 56 56 LYS HA H 4.517 0.004 . 541 56 56 LYS HB2 H 1.080 0.010 . 542 56 56 LYS HB3 H 0.133 0.010 . 543 56 56 LYS HD2 H 1.232 0.012 . 544 56 56 LYS HD3 H 1.186 0.009 . 545 56 56 LYS HE2 H 2.577 0.004 . 546 56 56 LYS HE3 H 2.577 0.004 . 547 56 56 LYS HG2 H 0.898 0.008 . 548 56 56 LYS HG3 H 0.898 0.008 . 549 56 56 LYS C C 174.404 0.009 . 550 56 56 LYS CA C 54.179 0.110 . 551 56 56 LYS CB C 33.334 0.065 . 552 56 56 LYS CD C 28.681 0.091 . 553 56 56 LYS CE C 42.181 0.000 . 554 56 56 LYS CG C 24.923 0.000 . 555 56 56 LYS N N 123.840 0.017 . 556 57 57 VAL H H 8.770 0.009 . 557 57 57 VAL HA H 4.355 0.006 . 558 57 57 VAL HB H 1.492 0.006 . 559 57 57 VAL HG1 H 0.510 0.005 . 560 57 57 VAL HG2 H 0.250 0.006 . 561 57 57 VAL C C 175.112 0.007 . 562 57 57 VAL CA C 61.259 0.129 . 563 57 57 VAL CB C 32.203 0.011 . 564 57 57 VAL CG1 C 22.210 0.028 . 565 57 57 VAL N N 127.133 0.024 . 566 58 58 ILE H H 8.477 0.008 . 567 58 58 ILE HA H 4.068 0.007 . 568 58 58 ILE HB H 1.545 0.006 . 569 58 58 ILE HD1 H 0.523 0.006 . 570 58 58 ILE HG12 H 1.151 0.007 . 571 58 58 ILE HG13 H 0.938 0.010 . 572 58 58 ILE HG2 H 0.771 0.007 . 573 58 58 ILE C C 174.505 1.239 . 574 58 58 ILE CA C 59.773 0.080 . 575 58 58 ILE CB C 37.482 0.058 . 576 58 58 ILE CD1 C 11.538 0.000 . 577 58 58 ILE CG1 C 26.005 0.062 . 578 58 58 ILE CG2 C 17.072 0.000 . 579 58 58 ILE N N 128.460 0.019 . 580 59 59 TYR H H 7.902 0.009 . 581 59 59 TYR HA H 4.748 0.006 . 582 59 59 TYR HB2 H 2.728 0.010 . 583 59 59 TYR HB3 H 2.702 0.008 . 584 59 59 TYR HD1 H 6.572 0.007 . 585 59 59 TYR HD2 H 6.572 0.007 . 586 59 59 TYR HE1 H 6.544 0.006 . 587 59 59 TYR HE2 H 6.544 0.006 . 588 59 59 TYR C C 172.355 0.012 . 589 59 59 TYR CA C 55.812 0.088 . 590 59 59 TYR CB C 39.386 0.073 . 591 59 59 TYR N N 125.111 0.017 . 592 60 60 ASP H H 8.699 0.010 . 593 60 60 ASP HA H 4.559 0.004 . 594 60 60 ASP HB2 H 2.826 0.006 . 595 60 60 ASP HB3 H 2.492 0.006 . 596 60 60 ASP C C 176.858 0.006 . 597 60 60 ASP CA C 52.679 0.097 . 598 60 60 ASP CB C 41.166 0.125 . 599 60 60 ASP N N 121.232 0.020 . 600 61 61 LYS H H 8.457 0.007 . 601 61 61 LYS HA H 4.031 0.007 . 602 61 61 LYS HB2 H 1.776 0.013 . 603 61 61 LYS HB3 H 1.737 0.011 . 604 61 61 LYS HD2 H 1.564 0.005 . 605 61 61 LYS HD3 H 1.564 0.005 . 606 61 61 LYS HE2 H 2.821 0.003 . 607 61 61 LYS HE3 H 2.821 0.003 . 608 61 61 LYS HG2 H 1.298 0.006 . 609 61 61 LYS HG3 H 1.298 0.006 . 610 61 61 LYS C C 178.091 0.019 . 611 61 61 LYS CA C 59.178 0.065 . 612 61 61 LYS CB C 32.082 0.022 . 613 61 61 LYS CD C 29.187 0.032 . 614 61 61 LYS CE C 42.129 0.085 . 615 61 61 LYS CG C 24.770 0.042 . 616 61 61 LYS N N 126.541 0.037 . 617 62 62 ASP H H 8.262 0.013 . 618 62 62 ASP HA H 4.442 0.007 . 619 62 62 ASP HB2 H 2.655 0.015 . 620 62 62 ASP HB3 H 2.605 0.012 . 621 62 62 ASP C C 177.284 0.015 . 622 62 62 ASP CA C 56.139 0.112 . 623 62 62 ASP CB C 40.290 0.072 . 624 62 62 ASP N N 117.729 0.018 . 625 63 63 GLN H H 7.794 0.008 . 626 63 63 GLN HA H 4.009 0.004 . 627 63 63 GLN HB2 H 1.919 0.014 . 628 63 63 GLN HB3 H 1.841 0.012 . 629 63 63 GLN HG2 H 2.070 0.006 . 630 63 63 GLN HG3 H 1.951 0.004 . 631 63 63 GLN C C 175.927 0.007 . 632 63 63 GLN CA C 56.800 0.101 . 633 63 63 GLN CB C 29.115 0.140 . 634 63 63 GLN CG C 33.598 0.065 . 635 63 63 GLN N N 117.465 0.015 . 636 64 64 PHE H H 7.705 0.010 . 637 64 64 PHE HA H 4.510 0.005 . 638 64 64 PHE HB2 H 2.968 0.004 . 639 64 64 PHE HB3 H 2.727 0.005 . 640 64 64 PHE HD1 H 7.121 0.006 . 641 64 64 PHE HD2 H 7.121 0.006 . 642 64 64 PHE HE1 H 7.102 0.008 . 643 64 64 PHE HE2 H 7.102 0.008 . 644 64 64 PHE C C 174.735 0.006 . 645 64 64 PHE CA C 58.398 0.099 . 646 64 64 PHE CB C 40.290 0.020 . 647 64 64 PHE N N 118.485 0.027 . 648 65 65 VAL H H 7.768 0.007 . 649 65 65 VAL HA H 4.195 0.003 . 650 65 65 VAL HB H 2.027 0.007 . 651 65 65 VAL HG1 H 0.911 0.007 . 652 65 65 VAL HG2 H 0.911 0.007 . 653 65 65 VAL C C 175.984 0.004 . 654 65 65 VAL CA C 62.046 0.146 . 655 65 65 VAL CB C 33.032 0.069 . 656 65 65 VAL CG1 C 21.167 0.000 . 657 65 65 VAL N N 119.663 0.011 . 658 66 66 SER H H 8.488 0.006 . 659 66 66 SER HA H 4.338 0.005 . 660 66 66 SER HB2 H 3.837 0.010 . 661 66 66 SER HB3 H 3.805 0.008 . 662 66 66 SER C C 175.329 0.010 . 663 66 66 SER CA C 58.632 0.076 . 664 66 66 SER CB C 63.912 0.180 . 665 66 66 SER N N 119.961 0.042 . 666 67 67 GLY H H 8.444 0.010 . 667 67 67 GLY HA2 H 3.925 0.004 . 668 67 67 GLY HA3 H 3.812 0.007 . 669 67 67 GLY C C 173.990 0.009 . 670 67 67 GLY CA C 45.330 0.083 . 671 67 67 GLY N N 111.747 0.015 . 672 68 68 GLU H H 8.211 0.009 . 673 68 68 GLU HA H 4.300 0.004 . 674 68 68 GLU HB2 H 1.995 0.006 . 675 68 68 GLU HB3 H 1.842 0.007 . 676 68 68 GLU HG2 H 2.183 0.008 . 677 68 68 GLU HG3 H 2.141 0.009 . 678 68 68 GLU C C 176.581 0.009 . 679 68 68 GLU CA C 56.380 0.076 . 680 68 68 GLU CB C 30.547 0.103 . 681 68 68 GLU CG C 36.110 0.024 . 682 68 68 GLU N N 120.285 0.033 . 683 69 69 THR H H 8.231 0.009 . 684 69 69 THR HA H 4.256 0.005 . 685 69 69 THR HB H 4.059 0.006 . 686 69 69 THR HG2 H 1.106 0.006 . 687 69 69 THR C C 174.182 0.025 . 688 69 69 THR CA C 62.031 0.050 . 689 69 69 THR CB C 69.673 0.098 . 690 69 69 THR CG2 C 21.736 0.016 . 691 69 69 THR N N 116.283 0.033 . 692 70 70 VAL H H 8.219 0.006 . 693 70 70 VAL HA H 4.362 0.004 . 694 70 70 VAL HB H 2.008 0.005 . 695 70 70 VAL HG1 H 0.885 0.008 . 696 70 70 VAL HG2 H 0.885 0.008 . 697 70 70 VAL CA C 59.768 0.000 . 698 70 70 VAL CB C 32.481 0.000 . 699 70 70 VAL N N 124.750 0.015 . 700 71 71 PRO HA H 4.319 0.004 . 701 71 71 PRO HB2 H 2.192 0.005 . 702 71 71 PRO HB3 H 1.802 0.007 . 703 71 71 PRO HD2 H 3.797 0.004 . 704 71 71 PRO HD3 H 3.595 0.004 . 705 71 71 PRO HG2 H 1.922 0.004 . 706 71 71 PRO HG3 H 1.922 0.004 . 707 71 71 PRO C C 176.093 0.000 . 708 71 71 PRO CA C 63.008 0.142 . 709 71 71 PRO CB C 32.095 0.017 . 710 71 71 PRO CD C 51.252 0.000 . 711 71 71 PRO CG C 27.318 0.000 . 712 72 72 ALA H H 8.368 0.009 . 713 72 72 ALA HA H 4.520 0.004 . 714 72 72 ALA HB H 1.310 0.005 . 715 72 72 ALA C C 175.767 0.000 . 716 72 72 ALA CA C 50.466 0.000 . 717 72 72 ALA CB C 18.303 0.000 . 718 72 72 ALA N N 125.655 0.032 . 719 73 73 PRO HA H 4.375 0.004 . 720 73 73 PRO HB2 H 2.259 0.005 . 721 73 73 PRO HB3 H 1.873 0.006 . 722 73 73 PRO HD2 H 3.777 0.005 . 723 73 73 PRO HD3 H 3.604 0.004 . 724 73 73 PRO HG2 H 1.973 0.006 . 725 73 73 PRO HG3 H 1.973 0.006 . 726 73 73 PRO C C 177.069 0.014 . 727 73 73 PRO CA C 63.665 0.189 . 728 73 73 PRO CB C 32.107 0.167 . 729 73 73 PRO CD C 50.828 0.000 . 730 73 73 PRO CG C 27.677 0.000 . 731 74 74 SER H H 8.325 0.007 . 732 74 74 SER HA H 4.341 0.004 . 733 74 74 SER HB2 H 3.834 0.008 . 734 74 74 SER HB3 H 3.834 0.008 . 735 74 74 SER C C 174.467 0.011 . 736 74 74 SER CA C 58.296 0.088 . 737 74 74 SER CB C 63.891 0.083 . 738 74 74 SER N N 115.533 0.014 . 739 75 75 ALA H H 8.325 0.007 . 740 75 75 ALA HA H 4.265 0.004 . 741 75 75 ALA HB H 1.345 0.004 . 742 75 75 ALA C C 177.441 0.003 . 743 75 75 ALA CA C 52.690 0.019 . 744 75 75 ALA CB C 19.417 0.058 . 745 75 75 ALA N N 125.877 0.028 . 746 76 76 ASN H H 8.310 0.009 . 747 76 76 ASN HA H 4.599 0.004 . 748 76 76 ASN HB2 H 2.795 0.006 . 749 76 76 ASN HB3 H 2.716 0.007 . 750 76 76 ASN C C 175.428 0.011 . 751 76 76 ASN CA C 53.371 0.124 . 752 76 76 ASN CB C 38.602 0.017 . 753 76 76 ASN N N 117.646 0.025 . 754 77 77 LYS H H 8.279 0.007 . 755 77 77 LYS HA H 4.199 0.006 . 756 77 77 LYS HB2 H 1.796 0.010 . 757 77 77 LYS HB3 H 1.740 0.009 . 758 77 77 LYS HD2 H 1.622 0.006 . 759 77 77 LYS HD3 H 1.622 0.006 . 760 77 77 LYS HE2 H 2.937 0.008 . 761 77 77 LYS HE3 H 2.937 0.008 . 762 77 77 LYS HG2 H 1.378 0.006 . 763 77 77 LYS HG3 H 1.378 0.006 . 764 77 77 LYS C C 176.621 0.004 . 765 77 77 LYS CA C 56.899 0.070 . 766 77 77 LYS CB C 32.784 0.022 . 767 77 77 LYS CD C 28.949 0.000 . 768 77 77 LYS CE C 42.204 0.000 . 769 77 77 LYS CG C 24.830 0.000 . 770 77 77 LYS N N 122.069 0.018 . 771 78 78 GLU H H 8.332 0.006 . 772 78 78 GLU HA H 4.183 0.004 . 773 78 78 GLU HB2 H 1.979 0.009 . 774 78 78 GLU HB3 H 1.896 0.009 . 775 78 78 GLU HG2 H 2.212 0.006 . 776 78 78 GLU HG3 H 2.190 0.007 . 777 78 78 GLU C C 176.498 0.017 . 778 78 78 GLU CA C 56.834 0.045 . 779 78 78 GLU CB C 29.901 0.023 . 780 78 78 GLU CG C 36.183 0.037 . 781 78 78 GLU N N 120.980 0.090 . 782 79 79 LEU H H 8.078 0.010 . 783 79 79 LEU HA H 4.253 0.003 . 784 79 79 LEU HB2 H 1.592 0.009 . 785 79 79 LEU HB3 H 1.535 0.004 . 786 79 79 LEU HD1 H 0.859 0.007 . 787 79 79 LEU HD2 H 0.827 0.012 . 788 79 79 LEU HG H 1.547 0.005 . 789 79 79 LEU C C 177.332 0.010 . 790 79 79 LEU CA C 55.575 0.085 . 791 79 79 LEU CB C 42.170 0.056 . 792 79 79 LEU CD1 C 24.742 0.092 . 793 79 79 LEU CD2 C 23.660 0.000 . 794 79 79 LEU CG C 26.917 0.065 . 795 79 79 LEU N N 122.740 0.023 . 796 80 80 VAL H H 7.971 0.010 . 797 80 80 VAL HA H 3.978 0.003 . 798 80 80 VAL HB H 1.977 0.007 . 799 80 80 VAL HG1 H 0.863 0.007 . 800 80 80 VAL HG2 H 0.836 0.004 . 801 80 80 VAL C C 175.889 0.005 . 802 80 80 VAL CA C 62.596 0.073 . 803 80 80 VAL CB C 32.500 0.006 . 804 80 80 VAL CG1 C 20.835 0.000 . 805 80 80 VAL N N 121.298 0.016 . 806 81 81 LYS H H 8.272 0.007 . 807 81 81 LYS HA H 4.238 0.007 . 808 81 81 LYS HB2 H 1.730 0.008 . 809 81 81 LYS HB3 H 1.730 0.008 . 810 81 81 LYS HD2 H 1.613 0.003 . 811 81 81 LYS HD3 H 1.613 0.003 . 812 81 81 LYS HE2 H 2.908 0.006 . 813 81 81 LYS HE3 H 2.908 0.006 . 814 81 81 LYS HG2 H 1.343 0.009 . 815 81 81 LYS HG3 H 1.343 0.009 . 816 81 81 LYS C C 176.233 0.012 . 817 81 81 LYS CA C 56.266 0.061 . 818 81 81 LYS CB C 32.864 0.008 . 819 81 81 LYS CD C 29.130 0.102 . 820 81 81 LYS CE C 42.151 0.000 . 821 81 81 LYS CG C 24.772 0.000 . 822 81 81 LYS N N 125.292 0.022 . 823 82 82 LEU H H 8.227 0.008 . 824 82 82 LEU HA H 4.242 0.007 . 825 82 82 LEU HB2 H 1.527 0.008 . 826 82 82 LEU HB3 H 1.421 0.007 . 827 82 82 LEU HD1 H 0.798 0.007 . 828 82 82 LEU HD2 H 0.759 0.008 . 829 82 82 LEU HG H 1.530 0.005 . 830 82 82 LEU C C 177.162 0.011 . 831 82 82 LEU CA C 55.235 0.051 . 832 82 82 LEU CB C 42.339 0.023 . 833 82 82 LEU CD1 C 23.377 0.103 . 834 82 82 LEU CD2 C 23.377 0.103 . 835 82 82 LEU CG C 26.849 0.044 . 836 82 82 LEU N N 124.091 0.021 . 837 83 83 GLU H H 8.336 0.008 . 838 83 83 GLU HA H 4.150 0.004 . 839 83 83 GLU HB2 H 1.830 0.008 . 840 83 83 GLU HB3 H 1.830 0.008 . 841 83 83 GLU HG2 H 2.139 0.007 . 842 83 83 GLU HG3 H 2.072 0.008 . 843 83 83 GLU C C 176.061 0.009 . 844 83 83 GLU CA C 56.469 0.096 . 845 83 83 GLU CB C 30.377 0.021 . 846 83 83 GLU CG C 36.061 0.021 . 847 83 83 GLU N N 121.534 0.043 . 848 84 84 HIS H H 8.286 0.011 . 849 84 84 HIS C C 174.836 0.000 . 850 84 84 HIS N N 119.932 0.018 . stop_ save_