data_18374 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the second PHD finger of AIRE (AIRE-PHD2) ; _BMRB_accession_number 18374 _BMRB_flat_file_name bmr18374.str _Entry_type original _Submission_date . _Accession_date . _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 Gaetani Massimiliano . . 2 Chignola Francesca . . 3 Mollica Luca . . 4 Quilici Giacomo . . 5 Mannella Valeria . . 6 Spiliotopoulos Dimitrios . . 7 Musco Giovanna . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 327 "13C chemical shifts" 192 "15N chemical shifts" 62 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-11 update BMRB 'update entry citation' 2012-10-12 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'AIRE-PHD fingers are structural hubs to maintain the integrity of chromatin-associated interactome.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23074189 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gaetani Massimiliano . . 2 Matafora Vittoria . . 3 Saare Mario . . 4 Spiliotopoulos Dimitrios . . 5 Mollica Luca . . 6 Quilici Giacomo . . 7 Chignola Francesca . . 8 Mannella Valeria . . 9 Zucchelli Chiara . . 10 Peterson Part . . 11 Bachi Angela . . 12 Musco Giovanna . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_name_full 'Nucleic acids research' _Journal_volume 40 _Journal_issue 22 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11756 _Page_last 11768 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name AIRE-PHD2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label AIRE-PHD2 $AIRE-PHD2 'ZINC ION_1' $entity_ZN 'ZINC ION_2' $entity_ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_AIRE-PHD2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common AIRE-PHD2 _Molecular_mass 6810.711 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 66 _Mol_residue_sequence ; GAMEGQQNLAPGARCGVCGD GTDVLRCTHCAAAFHWRCHF PAGTSRPGTGLRCRSCSGDV TPAPVE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 ALA 3 3 MET 4 4 GLU 5 5 GLY 6 6 GLN 7 7 GLN 8 8 ASN 9 9 LEU 10 10 ALA 11 11 PRO 12 12 GLY 13 13 ALA 14 14 ARG 15 15 CYS 16 16 GLY 17 17 VAL 18 18 CYS 19 19 GLY 20 20 ASP 21 21 GLY 22 22 THR 23 23 ASP 24 24 VAL 25 25 LEU 26 26 ARG 27 27 CYS 28 28 THR 29 29 HIS 30 30 CYS 31 31 ALA 32 32 ALA 33 33 ALA 34 34 PHE 35 35 HIS 36 36 TRP 37 37 ARG 38 38 CYS 39 39 HIS 40 40 PHE 41 41 PRO 42 42 ALA 43 43 GLY 44 44 THR 45 45 SER 46 46 ARG 47 47 PRO 48 48 GLY 49 49 THR 50 50 GLY 51 51 LEU 52 52 ARG 53 53 CYS 54 54 ARG 55 55 SER 56 56 CYS 57 57 SER 58 58 GLY 59 59 ASP 60 60 VAL 61 61 THR 62 62 PRO 63 63 ALA 64 64 PRO 65 65 VAL 66 66 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-19 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 PDB 2LRI "Nmr Structure Of The Second Phd Finger Of Aire (aire-phd2)" 100.00 66 100.00 100.00 4.22e-39 DBJ BAA23988 "AIRE-1 [Homo sapiens]" 95.45 545 100.00 100.00 1.20e-35 DBJ BAA23989 "AIRE-2 [Homo sapiens]" 95.45 348 100.00 100.00 1.28e-34 DBJ BAA23990 "AIRE-1 [Homo sapiens]" 95.45 545 100.00 100.00 1.20e-35 DBJ BAA23991 "AIRE-2 [Homo sapiens]" 95.45 348 100.00 100.00 1.28e-34 DBJ BAA95560 "autoimmune regulator (APECED protein) [Homo sapiens]" 95.45 545 100.00 100.00 1.20e-35 EMBL CAB10790 "AIRE protein [Homo sapiens]" 95.45 545 100.00 100.00 1.20e-35 GB AAI37269 "AIRE protein [Homo sapiens]" 95.45 348 100.00 100.00 1.28e-34 GB AAI37271 "AIRE protein [Homo sapiens]" 95.45 348 100.00 100.00 1.28e-34 GB AIC54015 "AIRE, partial [synthetic construct]" 95.45 348 100.00 100.00 1.28e-34 GB EAX09441 "hCG401300, isoform CRA_a [Homo sapiens]" 95.45 545 100.00 100.00 1.20e-35 GB EAX09443 "hCG401300, isoform CRA_c [Homo sapiens]" 95.45 348 100.00 100.00 1.28e-34 REF NP_000374 "autoimmune regulator [Homo sapiens]" 95.45 545 100.00 100.00 1.20e-35 REF XP_004062941 "PREDICTED: autoimmune regulator [Gorilla gorilla gorilla]" 95.45 545 98.41 98.41 5.94e-35 REF XP_008975805 "PREDICTED: autoimmune regulator [Pan paniscus]" 95.45 526 100.00 100.00 1.28e-35 REF XP_009439558 "PREDICTED: autoimmune regulator isoform X2 [Pan troglodytes]" 95.45 517 100.00 100.00 1.14e-35 REF XP_011527853 "PREDICTED: autoimmune regulator isoform X1 [Homo sapiens]" 95.45 544 100.00 100.00 1.24e-35 SP O43918 "RecName: Full=Autoimmune regulator; AltName: Full=Autoimmune polyendocrinopathy candidiasis ectodermal dystrophy protein; Short" 95.45 545 100.00 100.00 1.20e-35 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic no _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $AIRE-PHD2 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $AIRE-PHD2 'recombinant technology' . . . . pET-24d $entity_ZN 'obtained from a vendor' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_AIRE-PHD2-H2O _Saveframe_category sample _Sample_type solution _Details '50mM sodium phosphate pH6.5, 0.15M NaCl, 5mM DTT, 50 M ZnCl2, 0.02% NaN3' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $AIRE-PHD2 . mM 0.4 0.8 '[U-100% 13C; U-100% 15N]' $entity_ZN 50 uM . . 'natural abundance' DTT 5 mM . . 'natural abundance' 'sodium phosphate' 50 mM . . 'natural abundance' 'sodium chloride' 0.15 M . . 'natural abundance' 'sodium azide' 0.02 % . . 'natural abundance' D2O 10 % . . 'natural abundance' H2O 90 % . . 'natural abundance' stop_ save_ save_AIRE-PHD2-D2O _Saveframe_category sample _Sample_type solution _Details '50mM sodium phosphate pH6.5, 0.15M NaCl, 5mM DTT, 50 M ZnCl2, 0.02% NaN3' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $AIRE-PHD2 . mM 0.4 0.8 '[U-100% 13C; U-100% 15N]' DTT 5 mM . . 'natural abundance' $entity_ZN 50 uM . . 'natural abundance' 'sodium phosphate' 50 mM . . 'natural abundance' 'sodium chloride' 0.15 M . . 'natural abundance' 'sodium azide' 0.02 % . . 'natural abundance' D2O 100 % . . 'natural abundance' stop_ save_ save_15N-PHD2_H2O _Saveframe_category sample _Sample_type solution _Details '50mM sodium phosphate pH6.5, 0.15M NaCl, 5mM DTT, 50 M ZnCl2, 0.02% NaN3' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $AIRE-PHD2 . mM 0.4 0.8 '[U-100% 15N]' DTT 5 mM . . 'natural abundance' $entity_ZN 50 uM . . 'natural abundance' 'sodium phosphate' 50 mM . . 'natural abundance' 'sodium chloride' 0.15 M . . 'natural abundance' 'sodium azide' 0.02 % . . 'natural abundance' D2O 10 % . . 'natural abundance' H2O 90 % . . 'natural abundance' stop_ save_ save_Unlabel_PHD2_H2O _Saveframe_category sample _Sample_type solution _Details '50mM sodium phosphate pH6.5, 0.15M NaCl, 5mM DTT, 50 M ZnCl2, 0.02% NaN3' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $AIRE-PHD2 . mM 0.4 0.8 'natural abundance' DTT 5 mM . . 'natural abundance' $entity_ZN 50 uM . . 'natural abundance' 'sodium phosphate' 50 mM . . 'natural abundance' 'sodium chloride' 0.15 M . . 'natural abundance' 'sodium azide' 0.02 % . . 'natural abundance' D2O 10 % . . 'natural abundance' H2O 90 % . . 'natural abundance' stop_ save_ save_Unlabel_PHD2_D2O _Saveframe_category sample _Sample_type solution _Details '50mM sodium phosphate pH6.5, 0.15M NaCl, 5mM DTT, 50 M ZnCl2, 0.02% NaN3' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $AIRE-PHD2 . mM 0.4 0.8 'natural abundance' DTT 5 mM . . 'natural abundance' $entity_ZN 50 uM . . 'natural abundance' 'sodium phosphate' 50 mM . . 'natural abundance' 'sodium chloride' 0.15 M . . 'natural abundance' 'sodium azide' 0.02 % . . 'natural abundance' D2O 100 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA2.3 _Saveframe_category software _Name ARIA2.3 _Version . loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CCPNMR2.1 _Saveframe_category software _Name CCPNMR2.1 _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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 $15N-PHD2_H2O save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $AIRE-PHD2-H2O save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $Unlabel_PHD2_H2O save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $Unlabel_PHD2_D2O save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $Unlabel_PHD2_H2O save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $Unlabel_PHD2_D2O save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $AIRE-PHD2-H2O save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $AIRE-PHD2-H2O save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $AIRE-PHD2-H2O save_ save_3D_HNCA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $AIRE-PHD2-H2O save_ save_3D_H(CCO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $AIRE-PHD2-H2O save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $AIRE-PHD2-D2O save_ save_3D_HNHA_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $15N-PHD2_H2O save_ save_3D_1H-15N_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N-PHD2_H2O save_ save_3D_1H-13C_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $AIRE-PHD2-D2O save_ ####################### # Sample conditions # ####################### save_AIRE-PHD2_condition _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 295 . K pH 6.5 . pH pressure 1 . atm 'ionic strength' 0.15 . M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HNHA' stop_ loop_ _Sample_label $15N-PHD2_H2O $AIRE-PHD2-H2O $Unlabel_PHD2_H2O $Unlabel_PHD2_D2O $AIRE-PHD2-D2O stop_ _Sample_conditions_label $AIRE-PHD2_condition _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name AIRE-PHD2 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY CA C 43.361 0.000 1 2 2 2 ALA H H 8.653 0.000 1 3 2 2 ALA HA H 4.298 0.001 1 4 2 2 ALA HB H 1.352 0.006 1 5 2 2 ALA CA C 52.710 0.046 1 6 2 2 ALA CB C 19.235 0.035 1 7 2 2 ALA N N 123.688 0.000 1 8 3 3 MET H H 8.545 0.000 1 9 3 3 MET HA H 4.426 0.002 1 10 3 3 MET HB2 H 1.964 0.005 2 11 3 3 MET HB3 H 2.040 0.004 2 12 3 3 MET HG2 H 2.507 0.013 2 13 3 3 MET HG3 H 2.557 0.011 2 14 3 3 MET CA C 55.430 0.074 1 15 3 3 MET CB C 32.532 0.209 1 16 3 3 MET CG C 32.030 0.010 1 17 3 3 MET N N 119.289 0.000 1 18 4 4 GLU H H 8.440 0.000 1 19 4 4 GLU HA H 4.244 0.001 1 20 4 4 GLU HB2 H 1.930 0.002 2 21 4 4 GLU HB3 H 2.008 0.003 2 22 4 4 GLU HG2 H 2.228 0.001 1 23 4 4 GLU HG3 H 2.228 0.001 1 24 4 4 GLU CA C 57.031 0.054 1 25 4 4 GLU CB C 30.006 0.012 1 26 4 4 GLU CG C 36.216 0.020 1 27 4 4 GLU N N 122.149 0.000 1 28 5 5 GLY H H 8.500 0.000 1 29 5 5 GLY HA3 H 3.958 0.000 1 30 5 5 GLY CA C 45.408 0.000 1 31 5 5 GLY N N 110.051 0.000 1 32 6 6 GLN H H 8.242 0.000 1 33 6 6 GLN HA H 4.286 0.012 1 34 6 6 GLN HB2 H 1.925 0.039 2 35 6 6 GLN HB3 H 2.081 0.008 2 36 6 6 GLN HG2 H 2.309 0.007 1 37 6 6 GLN HG3 H 2.309 0.007 1 38 6 6 GLN CA C 56.000 0.148 1 39 6 6 GLN CB C 29.208 0.032 1 40 6 6 GLN CG C 33.759 0.081 1 41 6 6 GLN N N 119.509 0.000 1 42 7 7 GLN H H 8.534 0.000 1 43 7 7 GLN HA H 4.261 0.004 1 44 7 7 GLN HB2 H 2.017 0.077 2 45 7 7 GLN HB3 H 2.051 0.009 2 46 7 7 GLN HG2 H 2.319 0.007 1 47 7 7 GLN HG3 H 2.319 0.007 1 48 7 7 GLN CA C 56.104 0.120 1 49 7 7 GLN CB C 29.204 0.014 1 50 7 7 GLN CG C 33.740 0.001 1 51 7 7 GLN N N 121.049 0.000 1 52 8 8 ASN H H 8.486 0.000 1 53 8 8 ASN HA H 4.645 0.002 1 54 8 8 ASN HB2 H 2.704 0.031 2 55 8 8 ASN HB3 H 2.781 0.015 2 56 8 8 ASN CA C 53.107 0.026 1 57 8 8 ASN CB C 38.519 0.046 1 58 8 8 ASN N N 119.289 0.000 1 59 9 9 LEU H H 8.145 0.001 1 60 9 9 LEU HA H 4.291 0.003 1 61 9 9 LEU HB2 H 1.492 0.017 2 62 9 9 LEU HB3 H 1.554 0.017 2 63 9 9 LEU HG H 1.539 0.011 1 64 9 9 LEU HD1 H 0.838 0.014 2 65 9 9 LEU HD2 H 0.797 0.006 2 66 9 9 LEU CA C 54.716 0.053 1 67 9 9 LEU CB C 42.397 0.047 1 68 9 9 LEU CG C 26.820 0.060 1 69 9 9 LEU CD1 C 24.953 0.040 2 70 9 9 LEU CD2 C 23.174 0.047 2 71 9 9 LEU N N 122.204 0.000 1 72 10 10 ALA H H 8.324 0.000 1 73 10 10 ALA HA H 4.532 0.011 1 74 10 10 ALA HB H 1.301 0.003 1 75 10 10 ALA CA C 50.337 0.086 1 76 10 10 ALA CB C 17.793 0.023 1 77 10 10 ALA N N 126.188 0.000 1 78 11 11 PRO HA H 4.364 0.007 1 79 11 11 PRO HB2 H 1.900 0.031 2 80 11 11 PRO HB3 H 2.261 0.018 2 81 11 11 PRO HG2 H 1.970 0.016 1 82 11 11 PRO HG3 H 1.970 0.016 1 83 11 11 PRO HD2 H 3.642 0.033 2 84 11 11 PRO HD3 H 3.746 0.016 2 85 11 11 PRO CA C 63.908 0.099 1 86 11 11 PRO CB C 31.869 0.033 1 87 11 11 PRO CG C 27.494 0.004 1 88 11 11 PRO CD C 50.491 0.051 1 89 12 12 GLY H H 8.501 0.001 1 90 12 12 GLY HA2 H 3.888 0.000 1 91 12 12 GLY HA3 H 3.888 0.000 1 92 12 12 GLY CA C 45.221 0.000 1 93 12 12 GLY N N 108.951 0.000 1 94 13 13 ALA H H 7.957 0.000 1 95 13 13 ALA HA H 4.234 0.021 1 96 13 13 ALA HB H 1.265 0.007 1 97 13 13 ALA CA C 52.109 0.093 1 98 13 13 ALA CB C 19.525 0.032 1 99 13 13 ALA N N 123.134 0.000 1 100 14 14 ARG H H 7.990 0.001 1 101 14 14 ARG HA H 4.119 0.013 1 102 14 14 ARG HB2 H 1.258 0.020 2 103 14 14 ARG HB3 H 1.367 0.025 2 104 14 14 ARG HG2 H 1.273 0.016 2 105 14 14 ARG HG3 H 1.441 0.002 2 106 14 14 ARG HD2 H 3.063 0.014 2 107 14 14 ARG HD3 H 3.069 0.013 2 108 14 14 ARG CA C 53.810 0.095 1 109 14 14 ARG CB C 32.453 0.030 1 110 14 14 ARG CG C 27.179 0.143 1 111 14 14 ARG CD C 43.002 0.031 1 112 14 14 ARG N N 116.759 0.000 1 113 15 15 CYS H H 7.646 0.000 1 114 15 15 CYS HA H 4.017 0.021 1 115 15 15 CYS HB2 H 2.009 0.004 2 116 15 15 CYS HB3 H 3.509 0.009 2 117 15 15 CYS CA C 59.110 0.113 1 118 15 15 CYS CB C 31.057 0.052 1 119 15 15 CYS N N 123.688 0.000 1 120 16 16 GLY H H 8.916 0.001 1 121 16 16 GLY HA2 H 4.038 0.000 2 122 16 16 GLY HA3 H 4.033 0.000 2 123 16 16 GLY CA C 46.785 0.037 1 124 16 16 GLY N N 117.749 0.000 1 125 17 17 VAL H H 8.856 0.000 1 126 17 17 VAL HA H 4.014 0.002 1 127 17 17 VAL HB H 2.177 0.004 1 128 17 17 VAL HG1 H 1.002 0.007 2 129 17 17 VAL HG2 H 0.999 0.017 2 130 17 17 VAL CA C 65.031 0.161 1 131 17 17 VAL CB C 32.840 0.092 1 132 17 17 VAL CG1 C 20.476 0.069 2 133 17 17 VAL CG2 C 22.122 0.095 2 134 17 17 VAL N N 122.602 0.000 1 135 18 18 CYS H H 7.758 0.001 1 136 18 18 CYS HA H 4.926 0.003 1 137 18 18 CYS HB2 H 3.268 0.006 2 138 18 18 CYS HB3 H 2.998 0.008 2 139 18 18 CYS CA C 58.179 0.063 1 140 18 18 CYS CB C 31.611 0.040 1 141 18 18 CYS N N 115.430 0.000 1 142 19 19 GLY H H 8.029 0.000 1 143 19 19 GLY HA2 H 4.212 0.019 2 144 19 19 GLY HA3 H 3.832 0.003 2 145 19 19 GLY CA C 46.357 0.096 1 146 19 19 GLY N N 113.040 0.000 1 147 20 20 ASP H H 8.722 0.000 1 148 20 20 ASP HA H 5.007 0.004 1 149 20 20 ASP HB2 H 3.109 0.003 2 150 20 20 ASP HB3 H 2.773 0.005 2 151 20 20 ASP CA C 53.514 0.095 1 152 20 20 ASP CB C 44.542 0.057 1 153 20 20 ASP N N 123.399 0.000 1 154 21 21 GLY H H 8.667 0.001 1 155 21 21 GLY HA2 H 4.505 0.010 2 156 21 21 GLY HA3 H 3.618 0.008 2 157 21 21 GLY CA C 45.107 0.078 1 158 21 21 GLY N N 111.371 0.000 1 159 22 22 THR H H 8.784 0.000 1 160 22 22 THR HA H 3.979 0.003 1 161 22 22 THR HB H 4.355 0.003 1 162 22 22 THR HG2 H 1.184 0.005 1 163 22 22 THR CA C 64.367 0.053 1 164 22 22 THR CB C 67.783 0.305 1 165 22 22 THR CG2 C 21.642 0.073 1 166 22 22 THR N N 118.220 0.000 1 167 23 23 ASP H H 9.376 0.001 1 168 23 23 ASP HA H 4.301 0.002 1 169 23 23 ASP HB2 H 2.969 0.008 2 170 23 23 ASP HB3 H 2.635 0.012 2 171 23 23 ASP CA C 55.427 0.133 1 172 23 23 ASP CB C 39.039 0.121 1 173 23 23 ASP N N 127.251 0.000 1 174 24 24 VAL H H 7.402 0.005 1 175 24 24 VAL HA H 3.560 0.035 1 176 24 24 VAL HB H 1.744 0.008 1 177 24 24 VAL HG1 H 0.581 0.016 2 178 24 24 VAL HG2 H 0.283 0.007 2 179 24 24 VAL CA C 61.716 0.089 1 180 24 24 VAL CB C 32.292 0.071 1 181 24 24 VAL CG1 C 19.253 0.033 2 182 24 24 VAL CG2 C 22.778 0.055 2 183 24 24 VAL N N 111.371 0.000 1 184 25 25 LEU H H 8.328 0.002 1 185 25 25 LEU HA H 4.339 0.004 1 186 25 25 LEU HB2 H 0.585 0.012 2 187 25 25 LEU HB3 H 0.902 0.048 2 188 25 25 LEU HG H 1.609 0.016 1 189 25 25 LEU HD1 H 0.679 0.046 2 190 25 25 LEU HD2 H 0.684 0.043 2 191 25 25 LEU CA C 52.522 0.026 1 192 25 25 LEU CB C 42.442 0.058 1 193 25 25 LEU CG C 26.850 0.078 1 194 25 25 LEU CD1 C 21.772 0.044 2 195 25 25 LEU CD2 C 21.772 0.044 2 196 25 25 LEU N N 123.908 0.000 1 197 26 26 ARG H H 7.877 0.000 1 198 26 26 ARG HA H 5.101 0.009 1 199 26 26 ARG HB2 H 1.521 0.024 2 200 26 26 ARG HB3 H 1.492 0.015 2 201 26 26 ARG HG2 H 1.341 0.010 2 202 26 26 ARG HG3 H 1.474 0.019 2 203 26 26 ARG HD2 H 3.036 0.004 1 204 26 26 ARG HD3 H 3.036 0.004 1 205 26 26 ARG CA C 52.655 0.188 1 206 26 26 ARG CB C 31.668 0.157 1 207 26 26 ARG CG C 26.672 0.105 1 208 26 26 ARG CD C 42.379 0.113 1 209 26 26 ARG N N 116.626 0.001 1 210 27 27 CYS H H 9.182 0.002 1 211 27 27 CYS HA H 4.315 0.010 1 212 27 27 CYS HB2 H 3.470 0.009 2 213 27 27 CYS HB3 H 2.848 0.016 2 214 27 27 CYS CA C 60.398 0.073 1 215 27 27 CYS CB C 30.667 0.102 1 216 27 27 CYS N N 126.328 0.000 1 217 28 28 THR H H 8.956 0.001 1 218 28 28 THR HA H 4.166 0.028 1 219 28 28 THR HB H 4.418 0.002 1 220 28 28 THR HG2 H 1.524 0.008 1 221 28 28 THR CA C 64.686 0.133 1 222 28 28 THR CB C 69.846 0.229 1 223 28 28 THR CG2 C 22.446 0.046 1 224 28 28 THR N N 122.470 0.000 1 225 29 29 HIS H H 9.464 0.000 1 226 29 29 HIS HA H 4.909 0.004 1 227 29 29 HIS HB2 H 3.881 0.011 2 228 29 29 HIS HB3 H 3.042 0.013 2 229 29 29 HIS HD2 H 7.580 0.022 1 230 29 29 HIS HE1 H 8.192 0.015 1 231 29 29 HIS CA C 58.104 0.058 1 232 29 29 HIS CB C 30.545 0.087 1 233 29 29 HIS CD2 C 120.220 0.017 1 234 29 29 HIS CE1 C 137.193 0.000 1 235 29 29 HIS N N 123.908 0.000 1 236 30 30 CYS H H 8.710 0.001 1 237 30 30 CYS HA H 4.811 0.006 1 238 30 30 CYS HB2 H 3.227 0.005 2 239 30 30 CYS HB3 H 2.547 0.006 2 240 30 30 CYS CA C 59.090 0.201 1 241 30 30 CYS CB C 32.898 0.052 1 242 30 30 CYS N N 119.946 0.000 1 243 31 31 ALA H H 7.626 0.001 1 244 31 31 ALA HA H 4.284 0.020 1 245 31 31 ALA HB H 1.531 0.019 1 246 31 31 ALA CA C 54.490 0.077 1 247 31 31 ALA CB C 17.418 0.040 1 248 31 31 ALA N N 120.477 0.000 1 249 32 32 ALA H H 9.152 0.000 1 250 32 32 ALA HA H 4.246 0.020 1 251 32 32 ALA HB H 1.495 0.006 1 252 32 32 ALA CA C 53.840 0.114 1 253 32 32 ALA CB C 20.334 0.044 1 254 32 32 ALA N N 125.524 0.000 1 255 33 33 ALA H H 8.490 0.001 1 256 33 33 ALA HA H 5.410 0.005 1 257 33 33 ALA HB H 1.020 0.015 1 258 33 33 ALA CA C 49.806 0.084 1 259 33 33 ALA CB C 19.628 0.036 1 260 33 33 ALA N N 123.257 0.009 1 261 34 34 PHE H H 8.948 0.000 1 262 34 34 PHE HA H 5.074 0.011 1 263 34 34 PHE HB2 H 1.829 0.008 2 264 34 34 PHE HB3 H 2.678 0.014 2 265 34 34 PHE HD1 H 6.728 0.014 3 266 34 34 PHE HD2 H 6.728 0.014 3 267 34 34 PHE HE1 H 6.990 0.006 3 268 34 34 PHE HE2 H 6.990 0.006 3 269 34 34 PHE HZ H 6.991 0.008 1 270 34 34 PHE CA C 55.762 0.153 1 271 34 34 PHE CB C 39.222 0.083 1 272 34 34 PHE CD1 C 132.320 0.078 3 273 34 34 PHE CD2 C 132.320 0.078 3 274 34 34 PHE CE1 C 129.460 0.167 3 275 34 34 PHE CE2 C 129.460 0.167 3 276 34 34 PHE CZ C 129.460 0.185 1 277 34 34 PHE N N 118.220 0.000 1 278 35 35 HIS H H 7.932 0.002 1 279 35 35 HIS HA H 4.886 0.031 1 280 35 35 HIS HB2 H 3.929 0.020 2 281 35 35 HIS HB3 H 3.428 0.032 2 282 35 35 HIS HD2 H 7.239 0.009 1 283 35 35 HIS HE1 H 7.587 0.004 1 284 35 35 HIS HE2 H 11.564 0.000 1 285 35 35 HIS CA C 56.138 0.063 1 286 35 35 HIS CB C 32.023 0.044 1 287 35 35 HIS CD2 C 118.386 0.085 1 288 35 35 HIS CE1 C 138.793 0.003 1 289 35 35 HIS N N 116.759 0.000 1 290 35 35 HIS NE2 N 105.359 0.000 1 291 36 36 TRP H H 9.421 0.001 1 292 36 36 TRP HA H 4.438 0.013 1 293 36 36 TRP HB2 H 3.390 0.023 2 294 36 36 TRP HB3 H 3.405 0.013 2 295 36 36 TRP HD1 H 7.195 0.012 1 296 36 36 TRP HE1 H 9.873 0.000 1 297 36 36 TRP HE3 H 7.517 0.007 1 298 36 36 TRP HZ2 H 6.874 0.023 1 299 36 36 TRP HZ3 H 7.168 0.049 1 300 36 36 TRP HH2 H 6.786 0.012 1 301 36 36 TRP CA C 62.373 0.083 1 302 36 36 TRP CB C 29.324 0.038 1 303 36 36 TRP CD1 C 126.371 0.039 1 304 36 36 TRP CE3 C 119.203 0.031 1 305 36 36 TRP CZ2 C 114.857 0.000 1 306 36 36 TRP CZ3 C 122.931 0.074 1 307 36 36 TRP CH2 C 124.997 0.000 1 308 36 36 TRP N N 127.649 0.000 1 309 36 36 TRP NE1 N 128.950 0.000 1 310 37 37 ARG H H 9.075 0.001 1 311 37 37 ARG HA H 4.404 0.005 1 312 37 37 ARG HB2 H 1.954 0.032 2 313 37 37 ARG HB3 H 1.971 0.029 2 314 37 37 ARG HG2 H 1.835 0.069 2 315 37 37 ARG HG3 H 1.908 0.033 2 316 37 37 ARG HD2 H 3.264 0.011 2 317 37 37 ARG HD3 H 3.264 0.011 2 318 37 37 ARG CA C 57.473 0.197 1 319 37 37 ARG CB C 29.167 0.140 1 320 37 37 ARG CG C 27.649 0.088 1 321 37 37 ARG CD C 42.952 0.111 1 322 37 37 ARG N N 113.040 0.000 1 323 38 38 CYS H H 7.169 0.001 1 324 38 38 CYS HA H 4.218 0.007 1 325 38 38 CYS HB2 H 3.242 0.012 2 326 38 38 CYS HB3 H 2.970 0.010 2 327 38 38 CYS CA C 62.459 0.149 1 328 38 38 CYS CB C 29.676 0.049 1 329 38 38 CYS N N 116.493 0.000 1 330 39 39 HIS H H 7.562 0.002 1 331 39 39 HIS HA H 4.223 0.004 1 332 39 39 HIS HB2 H 2.634 0.021 2 333 39 39 HIS HB3 H 1.894 0.017 2 334 39 39 HIS HD2 H 6.682 0.024 1 335 39 39 HIS HE1 H 7.531 0.011 1 336 39 39 HIS CA C 58.476 0.103 1 337 39 39 HIS CB C 35.340 0.057 1 338 39 39 HIS CD2 C 113.363 0.000 1 339 39 39 HIS CE1 C 137.445 0.044 1 340 39 39 HIS N N 118.220 0.000 1 341 40 40 PHE H H 8.282 0.000 1 342 40 40 PHE HA H 4.783 0.014 1 343 40 40 PHE HB2 H 1.632 0.009 2 344 40 40 PHE HB3 H 2.625 0.009 2 345 40 40 PHE HD1 H 6.432 0.012 3 346 40 40 PHE HD2 H 6.432 0.012 3 347 40 40 PHE HE1 H 7.066 0.017 3 348 40 40 PHE HE2 H 7.066 0.017 3 349 40 40 PHE HZ H 6.820 0.020 1 350 40 40 PHE CA C 52.659 0.000 1 351 40 40 PHE CB C 38.807 0.020 1 352 40 40 PHE CD1 C 132.013 0.000 3 353 40 40 PHE CD2 C 132.013 0.000 3 354 40 40 PHE CE1 C 130.516 0.000 3 355 40 40 PHE CE2 C 130.516 0.000 3 356 40 40 PHE CZ C 128.503 0.072 1 357 40 40 PHE N N 117.157 0.000 1 358 41 41 PRO HA H 4.487 0.020 1 359 41 41 PRO HB2 H 1.970 0.005 2 360 41 41 PRO HB3 H 2.353 0.004 2 361 41 41 PRO HG2 H 1.961 0.010 2 362 41 41 PRO HG3 H 1.962 0.010 2 363 41 41 PRO HD2 H 3.623 0.035 2 364 41 41 PRO HD3 H 3.494 0.031 2 365 41 41 PRO CA C 63.219 0.121 1 366 41 41 PRO CB C 32.215 0.067 1 367 41 41 PRO CG C 27.100 0.078 1 368 41 41 PRO CD C 50.446 0.118 1 369 42 42 ALA H H 8.635 0.001 1 370 42 42 ALA HA H 4.358 0.008 1 371 42 42 ALA HB H 1.416 0.007 1 372 42 42 ALA CA C 53.013 0.019 1 373 42 42 ALA CB C 18.641 0.059 1 374 42 42 ALA N N 123.001 0.000 1 375 43 43 GLY H H 8.529 0.000 1 376 43 43 GLY HA2 H 3.929 0.000 2 377 43 43 GLY HA3 H 4.237 0.000 2 378 43 43 GLY CA C 45.466 0.000 1 379 43 43 GLY N N 108.291 0.000 1 380 44 44 THR H H 7.971 0.000 1 381 44 44 THR HA H 4.424 0.007 1 382 44 44 THR HB H 4.425 0.004 1 383 44 44 THR HG2 H 1.248 0.012 1 384 44 44 THR CA C 62.074 0.120 1 385 44 44 THR CB C 70.259 0.099 1 386 44 44 THR CG2 C 21.640 0.062 1 387 44 44 THR N N 113.961 0.000 1 388 45 45 SER H H 8.644 0.000 1 389 45 45 SER HA H 4.280 0.011 1 390 45 45 SER HB2 H 3.671 0.005 2 391 45 45 SER HB3 H 3.655 0.021 2 392 45 45 SER CA C 58.274 0.213 1 393 45 45 SER CB C 63.906 0.110 1 394 45 45 SER N N 120.467 0.007 1 395 46 46 ARG H H 8.197 0.000 1 396 46 46 ARG HA H 3.920 0.012 1 397 46 46 ARG HB2 H 1.079 0.028 2 398 46 46 ARG HB3 H 1.275 0.004 2 399 46 46 ARG HG2 H 0.989 0.017 1 400 46 46 ARG HG3 H 0.989 0.017 1 401 46 46 ARG HD2 H 2.719 0.002 1 402 46 46 ARG HD3 H 2.719 0.002 1 403 46 46 ARG CA C 53.152 0.018 1 404 46 46 ARG CB C 29.902 0.178 1 405 46 46 ARG CG C 25.635 0.044 1 406 46 46 ARG CD C 43.832 0.000 1 407 46 46 ARG N N 124.196 0.000 1 408 47 47 PRO HA H 4.298 0.009 1 409 47 47 PRO HB2 H 1.943 0.014 2 410 47 47 PRO HB3 H 2.115 0.008 2 411 47 47 PRO HG2 H 1.904 0.018 2 412 47 47 PRO HG3 H 1.904 0.018 2 413 47 47 PRO HD2 H 3.557 0.007 2 414 47 47 PRO HD3 H 3.326 0.006 2 415 47 47 PRO CA C 62.818 0.236 1 416 47 47 PRO CB C 32.186 0.061 1 417 47 47 PRO CG C 26.925 0.070 1 418 47 47 PRO CD C 50.736 0.087 1 419 48 48 GLY H H 8.492 0.000 1 420 48 48 GLY HA2 H 3.888 0.000 1 421 48 48 GLY HA3 H 3.888 0.000 1 422 48 48 GLY CA C 45.679 0.000 1 423 48 48 GLY N N 108.071 0.000 1 424 49 49 THR H H 7.669 0.000 1 425 49 49 THR HA H 4.377 0.003 1 426 49 49 THR HB H 4.205 0.009 1 427 49 49 THR HG2 H 1.103 0.017 1 428 49 49 THR CA C 60.690 0.072 1 429 49 49 THR CB C 70.332 0.088 1 430 49 49 THR CG2 C 21.013 0.141 1 431 49 49 THR N N 111.151 0.000 1 432 50 50 GLY H H 8.459 0.001 1 433 50 50 GLY HA2 H 3.892 0.011 2 434 50 50 GLY HA3 H 3.896 0.017 2 435 50 50 GLY CA C 46.181 0.107 1 436 50 50 GLY N N 110.491 0.000 1 437 51 51 LEU H H 8.248 0.000 1 438 51 51 LEU HA H 4.282 0.013 1 439 51 51 LEU HB2 H 1.784 0.007 2 440 51 51 LEU HB3 H 1.817 0.029 2 441 51 51 LEU HG H 1.749 0.020 1 442 51 51 LEU HD1 H 0.953 0.014 2 443 51 51 LEU HD2 H 1.024 0.029 2 444 51 51 LEU CA C 56.368 0.069 1 445 51 51 LEU CB C 42.819 0.082 1 446 51 51 LEU CG C 27.318 0.051 1 447 51 51 LEU CD1 C 25.580 0.221 2 448 51 51 LEU CD2 C 25.899 0.067 2 449 51 51 LEU N N 121.407 0.000 1 450 52 52 ARG H H 8.639 0.000 1 451 52 52 ARG HA H 5.847 0.005 1 452 52 52 ARG HB2 H 1.737 0.006 2 453 52 52 ARG HB3 H 1.737 0.006 2 454 52 52 ARG HG2 H 1.488 0.017 2 455 52 52 ARG HG3 H 1.744 0.011 2 456 52 52 ARG HD2 H 2.979 0.007 2 457 52 52 ARG HD3 H 2.979 0.007 2 458 52 52 ARG CA C 54.131 0.028 1 459 52 52 ARG CB C 34.985 0.106 1 460 52 52 ARG CG C 28.125 0.088 1 461 52 52 ARG CD C 43.540 0.079 1 462 52 52 ARG N N 124.997 0.007 1 463 53 53 CYS H H 8.933 0.001 1 464 53 53 CYS HA H 3.493 0.010 1 465 53 53 CYS HB2 H 2.927 0.008 2 466 53 53 CYS HB3 H 2.016 0.007 2 467 53 53 CYS CA C 57.204 0.061 1 468 53 53 CYS CB C 30.779 0.104 1 469 53 53 CYS N N 120.743 0.000 1 470 54 54 ARG H H 10.380 0.000 1 471 54 54 ARG HA H 3.810 0.006 1 472 54 54 ARG HB2 H 1.133 0.055 2 473 54 54 ARG HB3 H 1.282 0.039 2 474 54 54 ARG HG2 H 1.183 0.025 2 475 54 54 ARG HG3 H 1.168 0.017 2 476 54 54 ARG HD2 H 2.465 0.016 2 477 54 54 ARG HD3 H 2.775 0.015 2 478 54 54 ARG CA C 59.387 0.145 1 479 54 54 ARG CB C 28.883 0.190 1 480 54 54 ARG CG C 26.060 0.128 1 481 54 54 ARG CD C 43.319 0.036 1 482 54 54 ARG N N 121.407 0.000 1 483 55 55 SER H H 8.228 0.003 1 484 55 55 SER HA H 4.258 0.003 1 485 55 55 SER HB2 H 3.896 0.016 1 486 55 55 SER HB3 H 3.896 0.016 1 487 55 55 SER CA C 61.216 0.029 1 488 55 55 SER CB C 62.830 0.129 1 489 55 55 SER N N 117.300 0.010 1 490 56 56 CYS H H 7.999 0.000 1 491 56 56 CYS HA H 4.186 0.009 1 492 56 56 CYS HB2 H 2.959 0.018 2 493 56 56 CYS HB3 H 2.753 0.008 2 494 56 56 CYS CA C 61.242 0.033 1 495 56 56 CYS CB C 29.916 0.107 1 496 56 56 CYS N N 122.602 0.000 1 497 57 57 SER H H 7.938 0.000 1 498 57 57 SER HA H 4.266 0.019 1 499 57 57 SER HB2 H 3.988 0.011 2 500 57 57 SER HB3 H 3.987 0.011 2 501 57 57 SER CA C 59.992 0.256 1 502 57 57 SER CB C 63.492 0.179 1 503 57 57 SER N N 115.430 0.000 1 504 58 58 GLY H H 8.013 0.000 1 505 58 58 GLY HA2 H 3.888 0.015 2 506 58 58 GLY HA3 H 3.958 0.000 2 507 58 58 GLY CA C 45.426 0.000 1 508 58 58 GLY N N 109.391 0.000 1 509 59 59 ASP H H 8.130 0.000 1 510 59 59 ASP HA H 4.591 0.003 1 511 59 59 ASP HB2 H 2.530 0.040 2 512 59 59 ASP HB3 H 2.632 0.020 2 513 59 59 ASP CA C 54.292 0.078 1 514 59 59 ASP CB C 41.083 0.033 1 515 59 59 ASP N N 120.345 0.000 1 516 60 60 VAL H H 8.072 0.001 1 517 60 60 VAL HA H 4.158 0.007 1 518 60 60 VAL HB H 2.062 0.004 1 519 60 60 VAL HG1 H 0.857 0.010 2 520 60 60 VAL HG2 H 0.854 0.014 2 521 60 60 VAL CA C 61.915 0.021 1 522 60 60 VAL CB C 32.515 0.087 1 523 60 60 VAL CG1 C 20.966 0.218 2 524 60 60 VAL CG2 C 20.149 0.001 2 525 60 60 VAL N N 119.548 0.000 1 526 61 61 THR H H 8.335 0.000 1 527 61 61 THR HA H 4.509 0.021 1 528 61 61 THR HB H 4.058 0.001 1 529 61 61 THR HG2 H 1.197 0.011 1 530 61 61 THR CA C 59.848 0.045 1 531 61 61 THR CB C 69.602 0.096 1 532 61 61 THR CG2 C 21.300 0.141 1 533 61 61 THR N N 121.407 0.000 1 534 62 62 PRO HA H 4.362 0.006 1 535 62 62 PRO HB2 H 1.900 0.031 2 536 62 62 PRO HB3 H 2.252 0.012 2 537 62 62 PRO HG2 H 1.968 0.015 1 538 62 62 PRO HG3 H 1.968 0.015 1 539 62 62 PRO HD2 H 3.826 0.032 2 540 62 62 PRO HD3 H 3.651 0.028 2 541 62 62 PRO CA C 62.903 0.158 1 542 62 62 PRO CB C 31.949 0.097 1 543 62 62 PRO CG C 27.310 0.024 1 544 62 62 PRO CD C 51.074 0.091 1 545 63 63 ALA H H 8.368 0.001 1 546 63 63 ALA HA H 4.538 0.004 1 547 63 63 ALA HB H 1.283 0.020 1 548 63 63 ALA CA C 50.268 0.023 1 549 63 63 ALA CB C 17.700 0.000 1 550 63 63 ALA N N 125.923 0.000 1 551 64 64 PRO HA H 4.410 0.018 1 552 64 64 PRO HB2 H 1.894 0.022 2 553 64 64 PRO HB3 H 2.258 0.017 2 554 64 64 PRO HG2 H 1.977 0.004 1 555 64 64 PRO HG3 H 1.977 0.004 1 556 64 64 PRO HD2 H 3.624 0.033 2 557 64 64 PRO HD3 H 3.756 0.028 2 558 64 64 PRO CA C 62.897 0.143 1 559 64 64 PRO CB C 31.924 0.075 1 560 64 64 PRO CG C 27.296 0.035 1 561 64 64 PRO CD C 50.359 0.085 1 562 65 65 VAL H H 8.270 0.000 1 563 65 65 VAL HA H 4.073 0.003 1 564 65 65 VAL HB H 2.048 0.006 1 565 65 65 VAL HG1 H 0.914 0.006 2 566 65 65 VAL HG2 H 0.910 0.005 2 567 65 65 VAL CA C 62.326 0.182 1 568 65 65 VAL CB C 32.080 0.070 1 569 65 65 VAL CG1 C 21.010 0.152 2 570 65 65 VAL CG2 C 20.273 0.052 2 571 65 65 VAL N N 120.526 0.028 1 572 66 66 GLU H H 7.981 0.001 1 573 66 66 GLU HA H 4.104 0.002 1 574 66 66 GLU HB2 H 1.833 0.001 2 575 66 66 GLU HB3 H 1.979 0.002 2 576 66 66 GLU HG2 H 2.132 0.002 1 577 66 66 GLU HG3 H 2.132 0.002 1 578 66 66 GLU CA C 57.840 0.000 1 579 66 66 GLU CB C 31.130 0.000 1 580 66 66 GLU CG C 36.550 0.000 1 581 66 66 GLU N N 129.243 0.000 1 stop_ save_