data_11502 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Copper(I) loaded form of the first domain of the human copper chaperone for SOD1, CCS ; _BMRB_accession_number 11502 _BMRB_flat_file_name bmr11502.str _Entry_type original _Submission_date 2012-05-15 _Accession_date 2012-05-18 _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 Banci Lucia . . 2 Bertini Ivano . . 3 Cantini Francesca . . 4 Kozyreva Tatiana . . 5 Rubino Jeffrey T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 449 "13C chemical shifts" 334 "15N chemical shifts" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-04-01 original author . stop_ _Original_release_date 2013-04-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Copper(I) loaded form of the first domain of the human copper chaperone for SOD1, CCS' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Banci Lucia . . 2 Bertini Ivano . . 3 Cantini Francesca . . 4 Kozyreva Tatiana . . 5 Rubino Jeffrey T. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Cu(I) bound D1CCS' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label D1CCS $D1CCS 'COPPER (I) ION' $entity_CU1 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_D1CCS _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common D1CCS _Molecular_mass 7561.739 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; GSFTMASDSGNQGTLCTLEF AVQMTCQSCVDAVRKSLQGV AGVQDVEVHLEDQMVLVHTT LPSQEVQALLEGTGRQAVLK GMGSGQLQN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -3 GLY 2 -2 SER 3 -1 PHE 4 0 THR 5 1 MET 6 2 ALA 7 3 SER 8 4 ASP 9 5 SER 10 6 GLY 11 7 ASN 12 8 GLN 13 9 GLY 14 10 THR 15 11 LEU 16 12 CYS 17 13 THR 18 14 LEU 19 15 GLU 20 16 PHE 21 17 ALA 22 18 VAL 23 19 GLN 24 20 MET 25 21 THR 26 22 CYS 27 23 GLN 28 24 SER 29 25 CYS 30 26 VAL 31 27 ASP 32 28 ALA 33 29 VAL 34 30 ARG 35 31 LYS 36 32 SER 37 33 LEU 38 34 GLN 39 35 GLY 40 36 VAL 41 37 ALA 42 38 GLY 43 39 VAL 44 40 GLN 45 41 ASP 46 42 VAL 47 43 GLU 48 44 VAL 49 45 HIS 50 46 LEU 51 47 GLU 52 48 ASP 53 49 GLN 54 50 MET 55 51 VAL 56 52 LEU 57 53 VAL 58 54 HIS 59 55 THR 60 56 THR 61 57 LEU 62 58 PRO 63 59 SER 64 60 GLN 65 61 GLU 66 62 VAL 67 63 GLN 68 64 ALA 69 65 LEU 70 66 LEU 71 67 GLU 72 68 GLY 73 69 THR 74 70 GLY 75 71 ARG 76 72 GLN 77 73 ALA 78 74 VAL 79 75 LEU 80 76 LYS 81 77 GLY 82 78 MET 83 79 GLY 84 80 SER 85 81 GLY 86 82 GLN 87 83 LEU 88 84 GLN 89 85 ASN 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 2CRL "The Apo Form Of Hma Domain Of Copper Chaperone For Superoxide Dismutase" 100.00 98 97.75 97.75 8.85e-53 PDB 2RSQ "Copper(i) Loaded Form Of The First Domain Of The Human Copper Chaperone For Sod1, Ccs" 100.00 89 100.00 100.00 4.48e-55 DBJ BAI63082 "copper chaperone for superoxide dismutase [Hylobates lar]" 95.51 274 97.65 98.82 1.84e-47 DBJ BAI63083 "copper chaperone for superoxide dismutase [Pan troglodytes]" 95.51 274 100.00 100.00 2.87e-49 DBJ BAI63084 "copper chaperone for superoxide dismutase [Pongo pygmaeus]" 95.51 274 98.82 98.82 1.46e-48 DBJ BAI63087 "copper chaperone for superoxide dismutase [Callithrix jacchus]" 95.51 274 98.82 100.00 2.03e-48 EMBL CAG46726 "CCS [Homo sapiens]" 95.51 274 100.00 100.00 2.87e-49 GB AAC51764 "copper chaperone for superoxide dismutase [Homo sapiens]" 95.51 274 100.00 100.00 2.87e-49 GB AAI05017 "Copper chaperone for superoxide dismutase [Homo sapiens]" 95.51 274 100.00 100.00 2.87e-49 GB AAI12056 "Copper chaperone for superoxide dismutase [Homo sapiens]" 95.51 274 100.00 100.00 2.87e-49 GB AAM50090 "superoxide dismutase copper chaperone [Homo sapiens]" 95.51 274 100.00 100.00 2.97e-49 GB AAX36906 "copper chaperone for superoxide dismutase [synthetic construct]" 95.51 275 100.00 100.00 3.01e-49 REF NP_001167001 "copper chaperone for superoxide dismutase [Pan troglodytes]" 95.51 274 100.00 100.00 2.87e-49 REF NP_001171971 "copper chaperone for superoxide dismutase [Callithrix jacchus]" 95.51 274 98.82 100.00 2.03e-48 REF NP_005116 "copper chaperone for superoxide dismutase [Homo sapiens]" 95.51 274 100.00 100.00 2.87e-49 REF XP_002821513 "PREDICTED: copper chaperone for superoxide dismutase [Pongo abelii]" 95.51 274 98.82 98.82 1.46e-48 REF XP_003828733 "PREDICTED: copper chaperone for superoxide dismutase [Pan paniscus]" 95.51 274 98.82 98.82 1.41e-48 SP O14618 "RecName: Full=Copper chaperone for superoxide dismutase; AltName: Full=Superoxide dismutase copper chaperone" 95.51 274 100.00 100.00 2.87e-49 stop_ save_ ############# # Ligands # ############# save_CU1 _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_CU1 (COPPER (I) ION)" _BMRB_code CU1 _PDB_code CU1 _Molecular_mass 63.546 _Mol_charge 1 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CU CU CU . 1 . ? 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 $D1CCS 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 $D1CCS 'recombinant technology' 'E. coli' Escherichia coli . pDEST-HIs-MPB 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 $D1CCS 0.5 mM '[U-99% 15N]' H2O 90 % . D2O 10 % . 'Na phosphate' 0.1 mM . NaCl 0.1 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $D1CCS 0.5 mM '[U-99% 13C; U-99% 15N]' H2O 90 % . D2O 10 % . 'Na phosphate' 0.1 mM . NaCl 0.1 mM . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $D1CCS 0.5 mM 'natural abundance' H2O 90 % . D2O 10 % . 'Na phosphate' 0.1 mM . NaCl 0.1 mM . stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller, R. and W thrich, K.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version 10 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details 'We have used the web interface AMPS-NMR (AMBER-based Portal Server for NMR structures)within the WeNMR project available at http://py-enmr.cerm.unifi.it/access/index/amps-nmr' save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_3 _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 $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.2 . M pH 6 . pH pressure 1 . atm temperature 298 1 K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.2 . M pH 6.0 . pH temperature 298 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.2 . M pH 6 . pH pressure 1 . atm temperature 298 1 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 dioxane C 13 'methylene carbons' ppm 69.3 external direct . . . 1.0 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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 '3D 1H-13C NOESY aliphatic' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name D1CCS _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 5 MET H H 8.268 0.020 . 2 1 5 MET HA H 4.376 0.020 . 3 1 5 MET C C 175.815 0.300 . 4 1 5 MET CA C 55.283 0.300 . 5 1 5 MET CB C 32.917 0.300 . 6 1 5 MET N N 123.044 0.20 . 7 2 6 ALA H H 8.301 0.020 . 8 2 6 ALA HA H 4.213 0.020 . 9 2 6 ALA HB H 1.285 0.020 . 10 2 6 ALA C C 177.827 0.300 . 11 2 6 ALA CA C 52.530 0.300 . 12 2 6 ALA CB C 18.911 0.300 . 13 2 6 ALA N N 125.557 0.20 . 14 3 7 SER H H 8.220 0.020 . 15 3 7 SER HA H 4.304 0.020 . 16 3 7 SER HB2 H 3.735 0.020 . 17 3 7 SER HB3 H 3.785 0.020 . 18 3 7 SER C C 174.420 0.300 . 19 3 7 SER CA C 58.250 0.300 . 20 3 7 SER CB C 63.648 0.300 . 21 3 7 SER N N 114.784 0.20 . 22 4 8 ASP H H 8.263 0.020 . 23 4 8 ASP HA H 4.561 0.020 . 24 4 8 ASP HB2 H 2.598 0.020 . 25 4 8 ASP C C 176.511 0.300 . 26 4 8 ASP CA C 54.169 0.300 . 27 4 8 ASP CB C 41.143 0.300 . 28 4 8 ASP N N 122.181 0.20 . 29 5 9 SER H H 8.187 0.020 . 30 5 9 SER HA H 4.295 0.020 . 31 5 9 SER HB2 H 3.813 0.020 . 32 5 9 SER HB3 H 3.763 0.020 . 33 5 9 SER C C 175.298 0.300 . 34 5 9 SER CA C 58.686 0.300 . 35 5 9 SER CB C 63.718 0.300 . 36 5 9 SER N N 116.001 0.20 . 37 6 10 GLY H H 8.379 0.020 . 38 6 10 GLY HA2 H 3.888 0.020 . 39 6 10 GLY HA3 H 3.888 0.020 . 40 6 10 GLY C C 174.069 0.300 . 41 6 10 GLY CA C 45.093 0.300 . 42 6 10 GLY N N 110.345 0.20 . 43 7 11 ASN H H 8.171 0.020 . 44 7 11 ASN HA H 4.619 0.020 . 45 7 11 ASN HB2 H 2.726 0.020 . 46 7 11 ASN HB3 H 2.646 0.020 . 47 7 11 ASN HD21 H 7.550 0.020 . 48 7 11 ASN HD22 H 6.780 0.020 . 49 7 11 ASN C C 175.354 0.300 . 50 7 11 ASN CA C 53.171 0.300 . 51 7 11 ASN CB C 38.773 0.300 . 52 7 11 ASN N N 118.317 0.20 . 53 7 11 ASN ND2 N 112.954 0.20 . 54 8 12 GLN H H 8.373 0.020 . 55 8 12 GLN HA H 4.246 0.020 . 56 8 12 GLN HB2 H 2.069 0.020 . 57 8 12 GLN HB3 H 1.896 0.020 . 58 8 12 GLN HG2 H 2.308 0.020 . 59 8 12 GLN HG3 H 2.244 0.020 . 60 8 12 GLN HE21 H 7.320 0.020 . 61 8 12 GLN HE22 H 7.622 0.020 . 62 8 12 GLN C C 176.428 0.300 . 63 8 12 GLN CA C 55.746 0.300 . 64 8 12 GLN CB C 28.989 0.300 . 65 8 12 GLN CG C 33.843 0.300 . 66 8 12 GLN N N 120.394 0.20 . 67 8 12 GLN NE2 N 112.913 0.20 . 68 9 13 GLY H H 8.367 0.020 . 69 9 13 GLY HA2 H 3.925 0.020 . 70 9 13 GLY HA3 H 3.925 0.020 . 71 9 13 GLY C C 173.799 0.300 . 72 9 13 GLY CA C 44.998 0.300 . 73 9 13 GLY N N 109.636 0.20 . 74 10 14 THR H H 8.001 0.020 . 75 10 14 THR HA H 4.165 0.020 . 76 10 14 THR HB H 3.982 0.020 . 77 10 14 THR HG2 H 1.068 0.020 . 78 10 14 THR C C 173.845 0.300 . 79 10 14 THR CA C 61.775 0.300 . 80 10 14 THR CB C 69.839 0.300 . 81 10 14 THR CG2 C 21.832 0.300 . 82 10 14 THR N N 114.841 0.20 . 83 11 15 LEU H H 8.267 0.020 . 84 11 15 LEU HA H 3.987 0.020 . 85 11 15 LEU HB2 H 1.321 0.020 . 86 11 15 LEU HB3 H 1.526 0.020 . 87 11 15 LEU HG H 1.340 0.020 . 88 11 15 LEU HD1 H 0.648 0.020 . 89 11 15 LEU HD2 H 0.607 0.020 . 90 11 15 LEU C C 176.155 0.300 . 91 11 15 LEU CA C 55.195 0.300 . 92 11 15 LEU CB C 41.927 0.300 . 93 11 15 LEU CG C 26.807 0.300 . 94 11 15 LEU CD1 C 24.902 0.300 . 95 11 15 LEU CD2 C 23.793 0.300 . 96 11 15 LEU N N 126.249 0.20 . 97 12 16 CYS H H 8.643 0.020 . 98 12 16 CYS HA H 4.784 0.020 . 99 12 16 CYS HB2 H 2.795 0.020 . 100 12 16 CYS HB3 H 2.795 0.020 . 101 12 16 CYS C C 173.140 0.300 . 102 12 16 CYS CA C 57.310 0.300 . 103 12 16 CYS CB C 30.479 0.300 . 104 12 16 CYS N N 123.939 0.20 . 105 13 17 THR H H 8.601 0.020 . 106 13 17 THR HA H 4.737 0.020 . 107 13 17 THR HB H 3.769 0.020 . 108 13 17 THR HG2 H 0.696 0.020 . 109 13 17 THR C C 173.672 0.300 . 110 13 17 THR CA C 60.915 0.300 . 111 13 17 THR CB C 69.049 0.300 . 112 13 17 THR CG2 C 21.754 0.300 . 113 13 17 THR N N 118.309 0.20 . 114 14 18 LEU H H 8.962 0.020 . 115 14 18 LEU HA H 4.523 0.020 . 116 14 18 LEU HB2 H 1.672 0.020 . 117 14 18 LEU HB3 H 1.018 0.020 . 118 14 18 LEU HG H 0.805 0.020 . 119 14 18 LEU HD1 H 0.780 0.020 . 120 14 18 LEU C C 174.851 0.300 . 121 14 18 LEU CA C 52.998 0.300 . 122 14 18 LEU CB C 44.639 0.300 . 123 14 18 LEU CG C 27.156 0.300 . 124 14 18 LEU CD1 C 23.307 0.300 . 125 14 18 LEU N N 126.538 0.20 . 126 15 19 GLU H H 8.275 0.020 . 127 15 19 GLU HA H 4.873 0.020 . 128 15 19 GLU HB2 H 1.626 0.020 . 129 15 19 GLU HB3 H 1.626 0.020 . 130 15 19 GLU HG2 H 1.946 0.020 . 131 15 19 GLU HG3 H 1.746 0.020 . 132 15 19 GLU C C 174.207 0.300 . 133 15 19 GLU CA C 54.269 0.300 . 134 15 19 GLU CB C 31.208 0.300 . 135 15 19 GLU CG C 35.975 0.300 . 136 15 19 GLU N N 122.225 0.20 . 137 16 20 PHE H H 9.261 0.020 . 138 16 20 PHE HA H 5.093 0.020 . 139 16 20 PHE HB2 H 2.504 0.020 . 140 16 20 PHE HB3 H 2.385 0.020 . 141 16 20 PHE HD1 H 6.640 0.020 . 142 16 20 PHE HD2 H 6.640 0.020 . 143 16 20 PHE HE1 H 6.952 0.020 . 144 16 20 PHE HE2 H 6.952 0.020 . 145 16 20 PHE C C 174.731 0.300 . 146 16 20 PHE CA C 56.155 0.300 . 147 16 20 PHE CB C 42.772 0.300 . 148 16 20 PHE N N 121.720 0.20 . 149 17 21 ALA H H 9.294 0.020 . 150 17 21 ALA HA H 5.236 0.020 . 151 17 21 ALA HB H 1.325 0.020 . 152 17 21 ALA C C 177.652 0.300 . 153 17 21 ALA CA C 51.132 0.300 . 154 17 21 ALA CB C 19.377 0.300 . 155 17 21 ALA N N 126.671 0.20 . 156 18 22 VAL H H 7.973 0.020 . 157 18 22 VAL HA H 4.592 0.020 . 158 18 22 VAL HB H 1.529 0.020 . 159 18 22 VAL HG1 H 0.693 0.020 . 160 18 22 VAL HG2 H 0.630 0.020 . 161 18 22 VAL C C 173.706 0.300 . 162 18 22 VAL CA C 60.114 0.300 . 163 18 22 VAL CB C 36.093 0.300 . 164 18 22 VAL CG1 C 22.331 0.300 . 165 18 22 VAL CG2 C 21.059 0.300 . 166 18 22 VAL N N 124.742 0.20 . 167 19 23 GLN H H 8.055 0.020 . 168 19 23 GLN HA H 4.247 0.020 . 169 19 23 GLN HB2 H 1.943 0.020 . 170 19 23 GLN HB3 H 1.943 0.020 . 171 19 23 GLN HG2 H 2.176 0.020 . 172 19 23 GLN HG3 H 2.318 0.020 . 173 19 23 GLN HE21 H 7.407 0.020 . 174 19 23 GLN C C 175.584 0.300 . 175 19 23 GLN CA C 56.506 0.300 . 176 19 23 GLN CB C 28.514 0.300 . 177 19 23 GLN CG C 33.431 0.300 . 178 19 23 GLN N N 124.331 0.20 . 179 19 23 GLN NE2 N 112.473 0.20 . 180 20 24 MET H H 8.472 0.020 . 181 20 24 MET HA H 4.209 0.020 . 182 20 24 MET HB2 H 1.859 0.020 . 183 20 24 MET HB3 H 1.532 0.020 . 184 20 24 MET HG2 H 2.268 0.020 . 185 20 24 MET HG3 H 2.268 0.020 . 186 20 24 MET HE H 1.793 0.020 . 187 20 24 MET C C 175.488 0.300 . 188 20 24 MET CA C 54.899 0.300 . 189 20 24 MET CB C 38.149 0.300 . 190 20 24 MET CG C 31.563 0.300 . 191 20 24 MET CE C 16.583 0.300 . 192 20 24 MET N N 125.652 0.20 . 193 21 25 THR H H 9.156 0.020 . 194 21 25 THR HA H 4.347 0.020 . 195 21 25 THR HB H 4.359 0.020 . 196 21 25 THR HG2 H 1.050 0.020 . 197 21 25 THR C C 174.262 0.300 . 198 21 25 THR CA C 62.665 0.300 . 199 21 25 THR CB C 70.468 0.300 . 200 21 25 THR CG2 C 21.934 0.300 . 201 21 25 THR N N 116.341 0.20 . 202 22 26 CYS H H 7.929 0.020 . 203 22 26 CYS HA H 5.004 0.020 . 204 22 26 CYS HB2 H 3.233 0.020 . 205 22 26 CYS HB3 H 3.094 0.020 . 206 22 26 CYS C C 174.467 0.300 . 207 22 26 CYS CA C 56.510 0.300 . 208 22 26 CYS CB C 32.901 0.300 . 209 22 26 CYS N N 116.955 0.20 . 210 23 27 GLN H H 9.000 0.020 . 211 23 27 GLN HA H 3.824 0.020 . 212 23 27 GLN HB2 H 2.011 0.020 . 213 23 27 GLN HB3 H 2.107 0.020 . 214 23 27 GLN HG2 H 2.391 0.020 . 215 23 27 GLN HG3 H 2.391 0.020 . 216 23 27 GLN HE21 H 7.682 0.020 . 217 23 27 GLN HE22 H 6.627 0.020 . 218 23 27 GLN C C 177.276 0.300 . 219 23 27 GLN CA C 57.888 0.300 . 220 23 27 GLN CB C 28.005 0.300 . 221 23 27 GLN CG C 32.906 0.300 . 222 23 27 GLN N N 119.321 0.20 . 223 23 27 GLN NE2 N 113.300 0.20 . 224 24 28 SER H H 9.171 0.020 . 225 24 28 SER HA H 4.329 0.020 . 226 24 28 SER HB2 H 3.887 0.020 . 227 24 28 SER HB3 H 3.887 0.020 . 228 24 28 SER C C 177.448 0.300 . 229 24 28 SER CA C 62.624 0.300 . 230 24 28 SER CB C 62.477 0.300 . 231 24 28 SER N N 118.324 0.20 . 232 25 29 CYS H H 8.015 0.020 . 233 25 29 CYS HA H 3.894 0.020 . 234 25 29 CYS HB2 H 3.360 0.020 . 235 25 29 CYS HB3 H 2.763 0.020 . 236 25 29 CYS C C 177.101 0.300 . 237 25 29 CYS CA C 63.178 0.300 . 238 25 29 CYS CB C 30.514 0.300 . 239 25 29 CYS N N 124.272 0.20 . 240 26 30 VAL H H 6.890 0.020 . 241 26 30 VAL HA H 3.264 0.020 . 242 26 30 VAL HB H 2.259 0.020 . 243 26 30 VAL HG1 H 0.944 0.020 . 244 26 30 VAL HG2 H 0.820 0.020 . 245 26 30 VAL C C 177.947 0.300 . 246 26 30 VAL CA C 66.293 0.300 . 247 26 30 VAL CB C 31.171 0.300 . 248 26 30 VAL CG1 C 23.140 0.300 . 249 26 30 VAL CG2 C 20.823 0.300 . 250 26 30 VAL N N 118.979 0.20 . 251 27 31 ASP H H 8.195 0.020 . 252 27 31 ASP HA H 4.200 0.020 . 253 27 31 ASP HB2 H 2.640 0.020 . 254 27 31 ASP HB3 H 2.557 0.020 . 255 27 31 ASP C C 178.452 0.300 . 256 27 31 ASP CA C 57.195 0.300 . 257 27 31 ASP CB C 40.041 0.300 . 258 27 31 ASP N N 118.146 0.20 . 259 28 32 ALA H H 7.634 0.020 . 260 28 32 ALA HA H 3.980 0.020 . 261 28 32 ALA HB H 1.431 0.020 . 262 28 32 ALA C C 180.987 0.300 . 263 28 32 ALA CA C 55.094 0.300 . 264 28 32 ALA CB C 17.940 0.300 . 265 28 32 ALA N N 121.508 0.20 . 266 29 33 VAL H H 8.033 0.020 . 267 29 33 VAL HA H 3.366 0.020 . 268 29 33 VAL HB H 2.076 0.020 . 269 29 33 VAL HG1 H 0.830 0.020 . 270 29 33 VAL HG2 H 0.606 0.020 . 271 29 33 VAL C C 178.741 0.300 . 272 29 33 VAL CA C 66.650 0.300 . 273 29 33 VAL CB C 31.172 0.300 . 274 29 33 VAL CG1 C 22.738 0.300 . 275 29 33 VAL CG2 C 20.974 0.300 . 276 29 33 VAL N N 119.261 0.20 . 277 30 34 ARG H H 8.517 0.020 . 278 30 34 ARG HA H 3.544 0.020 . 279 30 34 ARG HB2 H 1.739 0.020 . 280 30 34 ARG HB3 H 1.739 0.020 . 281 30 34 ARG HG2 H 1.734 0.020 . 282 30 34 ARG HG3 H 1.651 0.020 . 283 30 34 ARG HD2 H 3.104 0.020 . 284 30 34 ARG HD3 H 3.104 0.020 . 285 30 34 ARG C C 179.160 0.300 . 286 30 34 ARG CA C 60.818 0.300 . 287 30 34 ARG CB C 29.747 0.300 . 288 30 34 ARG CG C 28.689 0.300 . 289 30 34 ARG CD C 43.104 0.300 . 290 30 34 ARG N N 118.889 0.20 . 291 31 35 LYS H H 8.252 0.020 . 292 31 35 LYS HA H 3.891 0.020 . 293 31 35 LYS HB2 H 1.775 0.020 . 294 31 35 LYS HB3 H 1.775 0.020 . 295 31 35 LYS HG2 H 1.425 0.020 . 296 31 35 LYS HG3 H 1.320 0.020 . 297 31 35 LYS HD2 H 1.526 0.020 . 298 31 35 LYS HD3 H 1.526 0.020 . 299 31 35 LYS HE2 H 2.828 0.020 . 300 31 35 LYS HE3 H 2.828 0.020 . 301 31 35 LYS C C 178.757 0.300 . 302 31 35 LYS CA C 58.983 0.300 . 303 31 35 LYS CB C 32.019 0.300 . 304 31 35 LYS CG C 25.582 0.300 . 305 31 35 LYS CD C 28.666 0.300 . 306 31 35 LYS CE C 42.281 0.300 . 307 31 35 LYS N N 117.623 0.20 . 308 32 36 SER H H 7.534 0.020 . 309 32 36 SER HA H 4.010 0.020 . 310 32 36 SER HB2 H 3.658 0.020 . 311 32 36 SER HB3 H 3.641 0.020 . 312 32 36 SER C C 174.121 0.300 . 313 32 36 SER CA C 61.212 0.300 . 314 32 36 SER CB C 63.448 0.300 . 315 32 36 SER N N 114.228 0.20 . 316 33 37 LEU H H 6.612 0.020 . 317 33 37 LEU HA H 4.436 0.020 . 318 33 37 LEU HB2 H 1.420 0.020 . 319 33 37 LEU HB3 H 1.420 0.020 . 320 33 37 LEU HG H 0.558 0.020 . 321 33 37 LEU HD1 H 0.767 0.020 . 322 33 37 LEU HD2 H 0.637 0.020 . 323 33 37 LEU C C 176.688 0.300 . 324 33 37 LEU CA C 54.252 0.300 . 325 33 37 LEU CB C 44.607 0.300 . 326 33 37 LEU CG C 27.175 0.300 . 327 33 37 LEU CD1 C 26.343 0.300 . 328 33 37 LEU CD2 C 24.225 0.300 . 329 33 37 LEU N N 117.479 0.20 . 330 34 38 GLN H H 7.617 0.020 . 331 34 38 GLN HA H 3.946 0.020 . 332 34 38 GLN HB2 H 1.929 0.020 . 333 34 38 GLN HB3 H 2.014 0.020 . 334 34 38 GLN HG2 H 2.324 0.020 . 335 34 38 GLN HG3 H 2.252 0.020 . 336 34 38 GLN HE21 H 7.405 0.020 . 337 34 38 GLN HE22 H 6.768 0.020 . 338 34 38 GLN C C 177.074 0.300 . 339 34 38 GLN CA C 57.263 0.300 . 340 34 38 GLN CB C 28.709 0.300 . 341 34 38 GLN CG C 33.914 0.300 . 342 34 38 GLN N N 119.721 0.20 . 343 34 38 GLN NE2 N 111.620 0.20 . 344 35 39 GLY H H 8.820 0.020 . 345 35 39 GLY HA2 H 3.886 0.020 . 346 35 39 GLY HA3 H 3.886 0.020 . 347 35 39 GLY C C 174.119 0.300 . 348 35 39 GLY CA C 45.707 0.300 . 349 35 39 GLY N N 113.285 0.20 . 350 36 40 VAL H H 7.269 0.020 . 351 36 40 VAL HA H 3.751 0.020 . 352 36 40 VAL HB H 1.794 0.020 . 353 36 40 VAL HG1 H 0.747 0.020 . 354 36 40 VAL C C 176.291 0.300 . 355 36 40 VAL CA C 62.265 0.300 . 356 36 40 VAL CB C 32.102 0.300 . 357 36 40 VAL CG1 C 22.047 0.300 . 358 36 40 VAL CG2 C 21.309 0.300 . 359 36 40 VAL N N 121.941 0.20 . 360 37 41 ALA H H 8.618 0.020 . 361 37 41 ALA HA H 3.998 0.020 . 362 37 41 ALA HB H 1.247 0.020 . 363 37 41 ALA C C 177.857 0.300 . 364 37 41 ALA CA C 53.580 0.300 . 365 37 41 ALA CB C 17.494 0.300 . 366 37 41 ALA N N 132.817 0.20 . 367 38 42 GLY H H 8.514 0.020 . 368 38 42 GLY HA2 H 4.110 0.020 . 369 38 42 GLY HA3 H 3.581 0.020 . 370 38 42 GLY C C 175.854 0.300 . 371 38 42 GLY CA C 44.522 0.300 . 372 38 42 GLY N N 108.345 0.20 . 373 39 43 VAL H H 8.189 0.020 . 374 39 43 VAL HA H 3.989 0.020 . 375 39 43 VAL HB H 2.260 0.020 . 376 39 43 VAL HG1 H 0.706 0.020 . 377 39 43 VAL HG2 H 0.706 0.020 . 378 39 43 VAL C C 174.588 0.300 . 379 39 43 VAL CA C 63.256 0.300 . 380 39 43 VAL CB C 31.360 0.300 . 381 39 43 VAL CG1 C 21.821 0.300 . 382 39 43 VAL N N 124.605 0.20 . 383 40 44 GLN H H 8.698 0.020 . 384 40 44 GLN HA H 4.273 0.020 . 385 40 44 GLN HB2 H 1.936 0.020 . 386 40 44 GLN HB3 H 1.773 0.020 . 387 40 44 GLN HG2 H 2.172 0.020 . 388 40 44 GLN HG3 H 2.172 0.020 . 389 40 44 GLN HE21 H 6.570 0.020 . 390 40 44 GLN HE22 H 7.396 0.020 . 391 40 44 GLN C C 175.577 0.300 . 392 40 44 GLN CA C 57.128 0.300 . 393 40 44 GLN CB C 29.589 0.300 . 394 40 44 GLN CG C 33.796 0.300 . 395 40 44 GLN N N 127.501 0.20 . 396 40 44 GLN NE2 N 110.967 0.20 . 397 41 45 ASP H H 7.774 0.020 . 398 41 45 ASP HA H 4.691 0.020 . 399 41 45 ASP HB2 H 2.559 0.020 . 400 41 45 ASP HB3 H 2.487 0.020 . 401 41 45 ASP C C 173.551 0.300 . 402 41 45 ASP CA C 54.229 0.300 . 403 41 45 ASP CB C 43.240 0.300 . 404 41 45 ASP N N 113.754 0.20 . 405 42 46 VAL H H 8.378 0.020 . 406 42 46 VAL HA H 4.718 0.020 . 407 42 46 VAL HB H 1.800 0.020 . 408 42 46 VAL HG1 H 0.728 0.020 . 409 42 46 VAL HG2 H 0.648 0.020 . 410 42 46 VAL C C 174.157 0.300 . 411 42 46 VAL CA C 60.638 0.300 . 412 42 46 VAL CB C 35.079 0.300 . 413 42 46 VAL CG1 C 22.612 0.300 . 414 42 46 VAL CG2 C 20.541 0.300 . 415 42 46 VAL N N 120.026 0.20 . 416 43 47 GLU H H 9.131 0.020 . 417 43 47 GLU HA H 4.638 0.020 . 418 43 47 GLU HB2 H 1.874 0.020 . 419 43 47 GLU HB3 H 1.874 0.020 . 420 43 47 GLU HG2 H 2.139 0.020 . 421 43 47 GLU HG3 H 2.066 0.020 . 422 43 47 GLU C C 174.499 0.300 . 423 43 47 GLU CA C 54.083 0.300 . 424 43 47 GLU CB C 32.796 0.300 . 425 43 47 GLU CG C 35.709 0.300 . 426 43 47 GLU N N 126.864 0.20 . 427 44 48 VAL H H 8.675 0.020 . 428 44 48 VAL HA H 4.240 0.020 . 429 44 48 VAL HB H 1.886 0.020 . 430 44 48 VAL HG1 H 0.786 0.020 . 431 44 48 VAL HG2 H 0.719 0.020 . 432 44 48 VAL C C 174.726 0.300 . 433 44 48 VAL CA C 61.996 0.300 . 434 44 48 VAL CB C 32.837 0.300 . 435 44 48 VAL CG1 C 23.445 0.300 . 436 44 48 VAL CG2 C 21.432 0.300 . 437 44 48 VAL N N 124.098 0.20 . 438 45 49 HIS H H 9.006 0.020 . 439 45 49 HIS HA H 4.998 0.020 . 440 45 49 HIS HB2 H 3.308 0.020 . 441 45 49 HIS HB3 H 3.122 0.020 . 442 45 49 HIS HD2 H 6.811 0.020 . 443 45 49 HIS C C 174.817 0.300 . 444 45 49 HIS CA C 52.604 0.300 . 445 45 49 HIS CB C 29.114 0.300 . 446 45 49 HIS N N 127.014 0.20 . 447 46 50 LEU H H 8.997 0.020 . 448 46 50 LEU HA H 3.753 0.020 . 449 46 50 LEU HB2 H 1.674 0.020 . 450 46 50 LEU HB3 H 1.340 0.020 . 451 46 50 LEU HG H 1.336 0.020 . 452 46 50 LEU HD1 H 0.642 0.020 . 453 46 50 LEU HD2 H 0.527 0.020 . 454 46 50 LEU C C 179.369 0.300 . 455 46 50 LEU CA C 59.230 0.300 . 456 46 50 LEU CB C 41.693 0.300 . 457 46 50 LEU CG C 26.734 0.300 . 458 46 50 LEU CD1 C 25.271 0.300 . 459 46 50 LEU CD2 C 23.337 0.300 . 460 46 50 LEU N N 126.790 0.20 . 461 47 51 GLU H H 9.446 0.020 . 462 47 51 GLU HA H 3.919 0.020 . 463 47 51 GLU HB2 H 1.928 0.020 . 464 47 51 GLU HB3 H 1.928 0.020 . 465 47 51 GLU HG2 H 2.295 0.020 . 466 47 51 GLU HG3 H 2.225 0.020 . 467 47 51 GLU C C 177.456 0.300 . 468 47 51 GLU CA C 59.925 0.300 . 469 47 51 GLU CB C 28.047 0.300 . 470 47 51 GLU CG C 36.370 0.300 . 471 47 51 GLU N N 118.874 0.20 . 472 48 52 ASP H H 7.252 0.020 . 473 48 52 ASP HA H 4.628 0.020 . 474 48 52 ASP HB2 H 2.720 0.020 . 475 48 52 ASP HB3 H 2.274 0.020 . 476 48 52 ASP C C 174.352 0.300 . 477 48 52 ASP CA C 53.822 0.300 . 478 48 52 ASP CB C 41.540 0.300 . 479 48 52 ASP N N 115.282 0.20 . 480 49 53 GLN H H 8.021 0.020 . 481 49 53 GLN HA H 3.566 0.020 . 482 49 53 GLN HB2 H 2.513 0.020 . 483 49 53 GLN HB3 H 2.184 0.020 . 484 49 53 GLN HG2 H 2.302 0.020 . 485 49 53 GLN HG3 H 2.253 0.020 . 486 49 53 GLN C C 173.978 0.300 . 487 49 53 GLN CA C 57.086 0.300 . 488 49 53 GLN CB C 26.114 0.300 . 489 49 53 GLN CG C 35.079 0.300 . 490 49 53 GLN N N 116.473 0.20 . 491 50 54 MET H H 7.556 0.020 . 492 50 54 MET HA H 5.554 0.020 . 493 50 54 MET HB2 H 1.771 0.020 . 494 50 54 MET HB3 H 1.771 0.020 . 495 50 54 MET HG2 H 2.432 0.020 . 496 50 54 MET HG3 H 2.345 0.020 . 497 50 54 MET HE H 1.712 0.020 . 498 50 54 MET C C 174.578 0.300 . 499 50 54 MET CA C 53.430 0.300 . 500 50 54 MET CB C 36.973 0.300 . 501 50 54 MET CG C 31.502 0.300 . 502 50 54 MET CE C 16.388 0.300 . 503 50 54 MET N N 115.711 0.20 . 504 51 55 VAL H H 9.261 0.020 . 505 51 55 VAL HA H 4.565 0.020 . 506 51 55 VAL HB H 1.719 0.020 . 507 51 55 VAL HG1 H 0.746 0.020 . 508 51 55 VAL HG2 H 0.820 0.020 . 509 51 55 VAL C C 173.364 0.300 . 510 51 55 VAL CA C 60.766 0.300 . 511 51 55 VAL CB C 34.967 0.300 . 512 51 55 VAL CG1 C 23.140 0.300 . 513 51 55 VAL CG2 C 21.172 0.300 . 514 51 55 VAL N N 122.649 0.20 . 515 52 56 LEU H H 9.023 0.020 . 516 52 56 LEU HA H 5.263 0.020 . 517 52 56 LEU HB2 H 1.502 0.020 . 518 52 56 LEU HB3 H 1.206 0.020 . 519 52 56 LEU HG H 1.286 0.020 . 520 52 56 LEU HD1 H 0.602 0.020 . 521 52 56 LEU HD2 H 0.602 0.020 . 522 52 56 LEU C C 176.088 0.300 . 523 52 56 LEU CA C 53.579 0.300 . 524 52 56 LEU CB C 43.532 0.300 . 525 52 56 LEU CG C 28.233 0.300 . 526 52 56 LEU CD1 C 24.753 0.300 . 527 52 56 LEU CD2 C 25.030 0.300 . 528 52 56 LEU N N 128.577 0.20 . 529 53 57 VAL H H 9.308 0.020 . 530 53 57 VAL HA H 4.549 0.020 . 531 53 57 VAL HB H 2.054 0.020 . 532 53 57 VAL HG1 H 0.807 0.020 . 533 53 57 VAL HG2 H 0.807 0.020 . 534 53 57 VAL C C 174.680 0.300 . 535 53 57 VAL CA C 60.736 0.300 . 536 53 57 VAL CB C 34.906 0.300 . 537 53 57 VAL CG1 C 20.780 0.300 . 538 53 57 VAL CG2 C 21.085 0.300 . 539 53 57 VAL N N 122.578 0.20 . 540 54 58 HIS H H 8.620 0.020 . 541 54 58 HIS HA H 5.540 0.020 . 542 54 58 HIS HB2 H 3.137 0.020 . 543 54 58 HIS HB3 H 3.017 0.020 . 544 54 58 HIS HD2 H 6.971 0.020 . 545 54 58 HIS C C 174.692 0.300 . 546 54 58 HIS CA C 54.271 0.300 . 547 54 58 HIS CB C 29.054 0.300 . 548 54 58 HIS N N 127.103 0.20 . 549 55 59 THR H H 9.309 0.020 . 550 55 59 THR HA H 5.415 0.020 . 551 55 59 THR HB H 4.078 0.020 . 552 55 59 THR HG2 H 1.127 0.020 . 553 55 59 THR C C 171.352 0.300 . 554 55 59 THR CA C 59.093 0.300 . 555 55 59 THR CB C 70.582 0.300 . 556 55 59 THR CG2 C 18.057 0.300 . 557 55 59 THR N N 120.472 0.20 . 558 56 60 THR H H 8.230 0.020 . 559 56 60 THR HA H 4.629 0.020 . 560 56 60 THR HB H 4.394 0.020 . 561 56 60 THR HG2 H 0.971 0.020 . 562 56 60 THR C C 175.011 0.300 . 563 56 60 THR CA C 61.038 0.300 . 564 56 60 THR CB C 68.795 0.300 . 565 56 60 THR CG2 C 21.976 0.300 . 566 56 60 THR N N 115.838 0.20 . 567 57 61 LEU H H 8.603 0.020 . 568 57 61 LEU HA H 4.396 0.020 . 569 57 61 LEU HB2 H 1.524 0.020 . 570 57 61 LEU HB3 H 1.121 0.020 . 571 57 61 LEU HG H 1.356 0.020 . 572 57 61 LEU HD1 H 0.846 0.020 . 573 57 61 LEU HD2 H 0.820 0.020 . 574 57 61 LEU C C 174.321 0.300 . 575 57 61 LEU CA C 53.114 0.300 . 576 57 61 LEU CB C 41.462 0.300 . 577 57 61 LEU CG C 26.680 0.300 . 578 57 61 LEU CD1 C 23.949 0.300 . 579 57 61 LEU CD2 C 21.551 0.300 . 580 57 61 LEU N N 125.564 0.20 . 581 58 62 PRO HA H 4.454 0.020 . 582 58 62 PRO HB2 H 2.431 0.020 . 583 58 62 PRO HB3 H 1.830 0.020 . 584 58 62 PRO HG2 H 2.021 0.020 . 585 58 62 PRO HG3 H 2.021 0.020 . 586 58 62 PRO HD2 H 3.786 0.020 . 587 58 62 PRO HD3 H 3.470 0.020 . 588 58 62 PRO CA C 62.106 0.300 . 589 58 62 PRO CB C 32.513 0.300 . 590 58 62 PRO CG C 28.297 0.300 . 591 58 62 PRO CD C 50.217 0.300 . 592 59 63 SER H H 9.050 0.020 . 593 59 63 SER HA H 4.467 0.020 . 594 59 63 SER HB2 H 3.884 0.020 . 595 59 63 SER HB3 H 3.834 0.020 . 596 59 63 SER C C 176.938 0.300 . 597 59 63 SER CA C 62.021 0.300 . 598 59 63 SER CB C 62.149 0.300 . 599 59 63 SER N N 119.924 0.20 . 600 60 64 GLN H H 9.075 0.020 . 601 60 64 GLN HA H 4.098 0.020 . 602 60 64 GLN HB2 H 2.021 0.020 . 603 60 64 GLN HB3 H 2.021 0.020 . 604 60 64 GLN HG2 H 2.449 0.020 . 605 60 64 GLN HG3 H 2.395 0.020 . 606 60 64 GLN HE21 H 6.802 0.020 . 607 60 64 GLN HE22 H 7.527 0.020 . 608 60 64 GLN C C 178.839 0.300 . 609 60 64 GLN CA C 59.218 0.300 . 610 60 64 GLN CB C 27.363 0.300 . 611 60 64 GLN CG C 33.377 0.300 . 612 60 64 GLN N N 120.566 0.20 . 613 60 64 GLN NE2 N 111.748 0.20 . 614 61 65 GLU H H 7.307 0.020 . 615 61 65 GLU HA H 4.079 0.020 . 616 61 65 GLU HB2 H 1.993 0.020 . 617 61 65 GLU HB3 H 1.993 0.020 . 618 61 65 GLU HG2 H 2.231 0.020 . 619 61 65 GLU HG3 H 2.130 0.020 . 620 61 65 GLU C C 178.931 0.300 . 621 61 65 GLU CA C 58.756 0.300 . 622 61 65 GLU CB C 29.297 0.300 . 623 61 65 GLU CG C 36.181 0.300 . 624 61 65 GLU N N 119.520 0.20 . 625 62 66 VAL H H 7.139 0.020 . 626 62 66 VAL HA H 3.310 0.020 . 627 62 66 VAL HB H 1.934 0.020 . 628 62 66 VAL HG1 H 0.646 0.020 . 629 62 66 VAL HG2 H 0.843 0.020 . 630 62 66 VAL C C 176.991 0.300 . 631 62 66 VAL CA C 66.223 0.300 . 632 62 66 VAL CB C 31.216 0.300 . 633 62 66 VAL CG1 C 23.210 0.300 . 634 62 66 VAL CG2 C 23.520 0.300 . 635 62 66 VAL N N 119.245 0.20 . 636 63 67 GLN H H 8.672 0.020 . 637 63 67 GLN HA H 3.061 0.020 . 638 63 67 GLN HB2 H 2.233 0.020 . 639 63 67 GLN HB3 H 2.054 0.020 . 640 63 67 GLN HG2 H 2.188 0.020 . 641 63 67 GLN HG3 H 2.188 0.020 . 642 63 67 GLN HE21 H 6.764 0.020 . 643 63 67 GLN HE22 H 7.771 0.020 . 644 63 67 GLN C C 177.164 0.300 . 645 63 67 GLN CA C 59.797 0.300 . 646 63 67 GLN CB C 28.224 0.300 . 647 63 67 GLN CG C 33.155 0.300 . 648 63 67 GLN N N 119.536 0.20 . 649 63 67 GLN NE2 N 112.495 0.20 . 650 64 68 ALA H H 7.364 0.020 . 651 64 68 ALA HA H 4.101 0.020 . 652 64 68 ALA HB H 1.390 0.020 . 653 64 68 ALA C C 181.190 0.300 . 654 64 68 ALA CA C 54.973 0.300 . 655 64 68 ALA CB C 17.585 0.300 . 656 64 68 ALA N N 118.797 0.20 . 657 65 69 LEU H H 7.299 0.020 . 658 65 69 LEU HA H 3.956 0.020 . 659 65 69 LEU HB2 H 1.848 0.020 . 660 65 69 LEU HB3 H 1.208 0.020 . 661 65 69 LEU HG H 1.772 0.020 . 662 65 69 LEU HD1 H 0.771 0.020 . 663 65 69 LEU HD2 H 0.817 0.020 . 664 65 69 LEU C C 180.149 0.300 . 665 65 69 LEU CA C 57.668 0.300 . 666 65 69 LEU CB C 41.460 0.300 . 667 65 69 LEU CG C 26.254 0.300 . 668 65 69 LEU CD1 C 26.101 0.300 . 669 65 69 LEU CD2 C 22.459 0.300 . 670 65 69 LEU N N 119.346 0.20 . 671 66 70 LEU H H 7.578 0.020 . 672 66 70 LEU HA H 3.845 0.020 . 673 66 70 LEU HB2 H 1.508 0.020 . 674 66 70 LEU HB3 H 0.694 0.020 . 675 66 70 LEU HG H 1.242 0.020 . 676 66 70 LEU HD1 H -0.308 0.020 . 677 66 70 LEU HD2 H 0.525 0.020 . 678 66 70 LEU C C 179.990 0.300 . 679 66 70 LEU CA C 57.230 0.300 . 680 66 70 LEU CB C 42.541 0.300 . 681 66 70 LEU CG C 26.303 0.300 . 682 66 70 LEU CD1 C 25.189 0.300 . 683 66 70 LEU CD2 C 24.342 0.300 . 684 66 70 LEU N N 118.555 0.20 . 685 67 71 GLU H H 8.702 0.020 . 686 67 71 GLU HA H 4.496 0.020 . 687 67 71 GLU HB2 H 2.018 0.020 . 688 67 71 GLU HB3 H 1.939 0.020 . 689 67 71 GLU HG2 H 2.528 0.020 . 690 67 71 GLU HG3 H 2.380 0.020 . 691 67 71 GLU C C 180.136 0.300 . 692 67 71 GLU CA C 58.253 0.300 . 693 67 71 GLU CB C 29.047 0.300 . 694 67 71 GLU CG C 37.340 0.300 . 695 67 71 GLU N N 119.701 0.20 . 696 68 72 GLY H H 7.850 0.020 . 697 68 72 GLY HA2 H 3.998 0.020 . 698 68 72 GLY HA3 H 3.899 0.020 . 699 68 72 GLY C C 174.942 0.300 . 700 68 72 GLY CA C 46.108 0.300 . 701 68 72 GLY N N 107.966 0.20 . 702 69 73 THR H H 7.463 0.020 . 703 69 73 THR HA H 4.374 0.020 . 704 69 73 THR HB H 4.274 0.020 . 705 69 73 THR HG2 H 1.246 0.020 . 706 69 73 THR C C 175.592 0.300 . 707 69 73 THR CA C 62.257 0.300 . 708 69 73 THR CB C 69.985 0.300 . 709 69 73 THR CG2 C 21.466 0.300 . 710 69 73 THR N N 108.686 0.20 . 711 70 74 GLY H H 8.069 0.020 . 712 70 74 GLY HA2 H 3.694 0.020 . 713 70 74 GLY HA3 H 4.143 0.020 . 714 70 74 GLY C C 173.495 0.300 . 715 70 74 GLY CA C 45.590 0.300 . 716 70 74 GLY N N 110.204 0.20 . 717 71 75 ARG H H 7.212 0.020 . 718 71 75 ARG HA H 4.501 0.020 . 719 71 75 ARG HB2 H 1.630 0.020 . 720 71 75 ARG HB3 H 1.589 0.020 . 721 71 75 ARG HG2 H 1.385 0.020 . 722 71 75 ARG HG3 H 1.352 0.020 . 723 71 75 ARG HD2 H 3.031 0.020 . 724 71 75 ARG HD3 H 2.705 0.020 . 725 71 75 ARG C C 174.148 0.300 . 726 71 75 ARG CA C 54.063 0.300 . 727 71 75 ARG CB C 30.822 0.300 . 728 71 75 ARG CG C 26.403 0.300 . 729 71 75 ARG CD C 42.630 0.300 . 730 71 75 ARG N N 117.471 0.20 . 731 72 76 GLN H H 8.044 0.020 . 732 72 76 GLN HA H 4.246 0.020 . 733 72 76 GLN HB2 H 1.818 0.020 . 734 72 76 GLN HB3 H 1.942 0.020 . 735 72 76 GLN HG2 H 2.249 0.020 . 736 72 76 GLN HG3 H 2.249 0.020 . 737 72 76 GLN HE21 H 6.718 0.020 . 738 72 76 GLN HE22 H 7.435 0.020 . 739 72 76 GLN C C 174.897 0.300 . 740 72 76 GLN CA C 55.832 0.300 . 741 72 76 GLN CB C 29.655 0.300 . 742 72 76 GLN CG C 33.998 0.300 . 743 72 76 GLN N N 118.897 0.20 . 744 72 76 GLN NE2 N 111.801 0.20 . 745 73 77 ALA H H 8.919 0.020 . 746 73 77 ALA HA H 5.209 0.020 . 747 73 77 ALA HB H 0.963 0.020 . 748 73 77 ALA C C 175.448 0.300 . 749 73 77 ALA CA C 50.714 0.300 . 750 73 77 ALA CB C 22.977 0.300 . 751 73 77 ALA N N 126.538 0.20 . 752 74 78 VAL H H 8.619 0.020 . 753 74 78 VAL HA H 4.543 0.020 . 754 74 78 VAL HB H 1.929 0.020 . 755 74 78 VAL HG1 H 0.951 0.020 . 756 74 78 VAL HG2 H 0.827 0.020 . 757 74 78 VAL CA C 60.711 0.300 . 758 74 78 VAL CB C 35.081 0.300 . 759 74 78 VAL CG1 C 22.632 0.300 . 760 74 78 VAL CG2 C 20.704 0.300 . 761 74 78 VAL N N 121.176 0.20 . 762 75 79 LEU H H 8.926 0.020 . 763 75 79 LEU HA H 3.642 0.020 . 764 75 79 LEU HB2 H 1.618 0.020 . 765 75 79 LEU HB3 H 1.055 0.020 . 766 75 79 LEU HG H 1.102 0.020 . 767 75 79 LEU HD1 H 0.613 0.020 . 768 75 79 LEU HD2 H 0.151 0.020 . 769 75 79 LEU C C 176.297 0.300 . 770 75 79 LEU CA C 55.790 0.300 . 771 75 79 LEU CB C 41.657 0.300 . 772 75 79 LEU CG C 26.357 0.300 . 773 75 79 LEU CD1 C 26.373 0.300 . 774 75 79 LEU CD2 C 23.157 0.300 . 775 75 79 LEU N N 130.579 0.20 . 776 76 80 LYS H H 8.891 0.020 . 777 76 80 LYS HA H 4.285 0.020 . 778 76 80 LYS HB2 H 1.654 0.020 . 779 76 80 LYS HB3 H 1.421 0.020 . 780 76 80 LYS HG2 H 1.495 0.020 . 781 76 80 LYS HG3 H 1.495 0.020 . 782 76 80 LYS HD2 H 1.325 0.020 . 783 76 80 LYS HD3 H 1.325 0.020 . 784 76 80 LYS HE2 H 2.768 0.020 . 785 76 80 LYS HE3 H 2.768 0.020 . 786 76 80 LYS C C 176.561 0.300 . 787 76 80 LYS CA C 55.297 0.300 . 788 76 80 LYS CB C 32.872 0.300 . 789 76 80 LYS CG C 28.085 0.300 . 790 76 80 LYS CD C 24.123 0.300 . 791 76 80 LYS CE C 41.370 0.300 . 792 76 80 LYS N N 128.279 0.20 . 793 77 81 GLY H H 7.772 0.020 . 794 77 81 GLY HA2 H 3.877 0.020 . 795 77 81 GLY HA3 H 3.877 0.020 . 796 77 81 GLY C C 172.217 0.300 . 797 77 81 GLY CA C 45.344 0.300 . 798 77 81 GLY N N 107.957 0.20 . 799 78 82 MET H H 8.240 0.020 . 800 78 82 MET HA H 4.732 0.020 . 801 78 82 MET HB2 H 1.995 0.020 . 802 78 82 MET HB3 H 1.838 0.020 . 803 78 82 MET HG2 H 2.420 0.020 . 804 78 82 MET HG3 H 2.356 0.020 . 805 78 82 MET HE H 1.959 0.020 . 806 78 82 MET C C 176.223 0.300 . 807 78 82 MET CA C 53.781 0.300 . 808 78 82 MET CB C 33.969 0.300 . 809 78 82 MET CG C 31.706 0.300 . 810 78 82 MET CE C 16.653 0.300 . 811 78 82 MET N N 118.811 0.20 . 812 79 83 GLY H H 8.507 0.020 . 813 79 83 GLY HA2 H 3.982 0.020 . 814 79 83 GLY HA3 H 3.857 0.020 . 815 79 83 GLY C C 173.951 0.300 . 816 79 83 GLY CA C 45.233 0.300 . 817 79 83 GLY N N 110.476 0.20 . 818 80 84 SER H H 8.351 0.020 . 819 80 84 SER HA H 4.413 0.020 . 820 80 84 SER HB2 H 3.823 0.020 . 821 80 84 SER HB3 H 3.755 0.020 . 822 80 84 SER C C 175.257 0.300 . 823 80 84 SER CA C 58.360 0.300 . 824 80 84 SER CB C 63.949 0.300 . 825 80 84 SER N N 115.683 0.20 . 826 81 85 GLY H H 8.476 0.020 . 827 81 85 GLY HA2 H 3.850 0.020 . 828 81 85 GLY HA3 H 3.850 0.020 . 829 81 85 GLY C C 173.951 0.300 . 830 81 85 GLY CA C 45.245 0.300 . 831 81 85 GLY N N 110.929 0.20 . 832 82 86 GLN H H 8.137 0.020 . 833 82 86 GLN HA H 4.207 0.020 . 834 82 86 GLN HB2 H 1.836 0.020 . 835 82 86 GLN HB3 H 1.952 0.020 . 836 82 86 GLN HG2 H 2.206 0.020 . 837 82 86 GLN HG3 H 2.206 0.020 . 838 82 86 GLN HE21 H 7.452 0.020 . 839 82 86 GLN C C 175.849 0.300 . 840 82 86 GLN CA C 55.513 0.300 . 841 82 86 GLN CB C 29.536 0.300 . 842 82 86 GLN CG C 33.623 0.300 . 843 82 86 GLN N N 119.529 0.20 . 844 82 86 GLN NE2 N 112.301 0.20 . 845 83 87 LEU H H 8.223 0.020 . 846 83 87 LEU HA H 4.218 0.020 . 847 83 87 LEU HB2 H 1.525 0.020 . 848 83 87 LEU HB3 H 1.458 0.020 . 849 83 87 LEU HG H 1.494 0.020 . 850 83 87 LEU HD1 H 0.793 0.020 . 851 83 87 LEU HD2 H 0.745 0.020 . 852 83 87 LEU C C 177.059 0.300 . 853 83 87 LEU CA C 55.092 0.300 . 854 83 87 LEU CB C 42.207 0.300 . 855 83 87 LEU CG C 26.949 0.300 . 856 83 87 LEU CD1 C 24.340 0.300 . 857 83 87 LEU CD2 C 23.613 0.300 . 858 83 87 LEU N N 123.317 0.20 . 859 84 88 GLN H H 8.273 0.020 . 860 84 88 GLN HA H 4.235 0.020 . 861 84 88 GLN HB2 H 1.844 0.020 . 862 84 88 GLN HB3 H 1.844 0.020 . 863 84 88 GLN HG2 H 2.237 0.020 . 864 84 88 GLN HG3 H 2.000 0.020 . 865 84 88 GLN C C 174.697 0.300 . 866 84 88 GLN CA C 55.511 0.300 . 867 84 88 GLN CB C 29.436 0.300 . 868 84 88 GLN CG C 33.389 0.300 . 869 84 88 GLN N N 121.306 0.20 . 870 85 89 ASN H H 7.967 0.020 . 871 85 89 ASN HA H 4.346 0.020 . 872 85 89 ASN HB2 H 2.631 0.020 . 873 85 89 ASN HB3 H 2.539 0.020 . 874 85 89 ASN C C 179.524 0.300 . 875 85 89 ASN CA C 54.609 0.300 . 876 85 89 ASN CB C 40.117 0.300 . 877 85 89 ASN N N 125.714 0.20 . stop_ save_