data_16277 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the Actuator domain of the copper-transporting ATPase ATP7A ; _BMRB_accession_number 16277 _BMRB_flat_file_name bmr16277.str _Entry_type new _Submission_date 2009-05-06 _Accession_date 2009-05-06 _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 Migliardi Manuele . . 5 Nushi Fiorentin . . 6 Natile Giovanni . . 7 Rosato Antonio . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 648 "13C chemical shifts" 494 "15N chemical shifts" 122 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-03 update BMRB 'edit assembly name' 2009-09-04 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'SOLUTION STRUCTURES OF THE ACTUATOR DOMAIN OF ATP7A AND ATP7B, THE MENKES AND WILSON DISEASE PROTEINS' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19645496 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 Migliardi Manuele . . 5 Nushi Fiorentin . . 6 Natile Giovanni . . 7 Rosato Antonio . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 48 _Journal_issue 33 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7849 _Page_last 7855 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ATP7A _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Actd $Actd 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_Actd _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Actd _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'the Actuator or A domain of copper transporting ATPase has a regulatory function and is required for the phosphatase step of the catalytic cycle (dephosphorylation of the intermediate formed during ATP hydrolysis).' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 119 _Mol_residue_sequence ; SEALAKLISLQATEATIVTL DSDNILLSEEQVDVELVQRG DIIKVVPGGKFPVDGRVIEG HSMVDESLITGEAMPVAKKP GSTVIAGSINQNGSLLICAT HVGADTTLSQIVKLVEEAQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 SER 2 2 GLU 3 3 ALA 4 4 LEU 5 5 ALA 6 6 LYS 7 7 LEU 8 8 ILE 9 9 SER 10 10 LEU 11 11 GLN 12 12 ALA 13 13 THR 14 14 GLU 15 15 ALA 16 16 THR 17 17 ILE 18 18 VAL 19 19 THR 20 20 LEU 21 21 ASP 22 22 SER 23 23 ASP 24 24 ASN 25 25 ILE 26 26 LEU 27 27 LEU 28 28 SER 29 29 GLU 30 30 GLU 31 31 GLN 32 32 VAL 33 33 ASP 34 34 VAL 35 35 GLU 36 36 LEU 37 37 VAL 38 38 GLN 39 39 ARG 40 40 GLY 41 41 ASP 42 42 ILE 43 43 ILE 44 44 LYS 45 45 VAL 46 46 VAL 47 47 PRO 48 48 GLY 49 49 GLY 50 50 LYS 51 51 PHE 52 52 PRO 53 53 VAL 54 54 ASP 55 55 GLY 56 56 ARG 57 57 VAL 58 58 ILE 59 59 GLU 60 60 GLY 61 61 HIS 62 62 SER 63 63 MET 64 64 VAL 65 65 ASP 66 66 GLU 67 67 SER 68 68 LEU 69 69 ILE 70 70 THR 71 71 GLY 72 72 GLU 73 73 ALA 74 74 MET 75 75 PRO 76 76 VAL 77 77 ALA 78 78 LYS 79 79 LYS 80 80 PRO 81 81 GLY 82 82 SER 83 83 THR 84 84 VAL 85 85 ILE 86 86 ALA 87 87 GLY 88 88 SER 89 89 ILE 90 90 ASN 91 91 GLN 92 92 ASN 93 93 GLY 94 94 SER 95 95 LEU 96 96 LEU 97 97 ILE 98 98 CYS 99 99 ALA 100 100 THR 101 101 HIS 102 102 VAL 103 103 GLY 104 104 ALA 105 105 ASP 106 106 THR 107 107 THR 108 108 LEU 109 109 SER 110 110 GLN 111 111 ILE 112 112 VAL 113 113 LYS 114 114 LEU 115 115 VAL 116 116 GLU 117 117 GLU 118 118 ALA 119 119 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-30 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 2KIJ "Solution Structure Of The Actuator Domain Of The Copper- Transporting Atpase Atp7a" 100.00 124 100.00 100.00 2.53e-76 DBJ BAF62333 "ATPase, Cu(2+)-transporting, alpha polypeptide [Sus scrofa]" 100.00 1288 98.32 98.32 8.42e-66 EMBL CAB08162 "Menkes Disease (ATP7A) [Homo sapiens]" 100.00 1376 99.16 99.16 4.57e-68 EMBL CAB94714 "Menkes disease [Homo sapiens]" 100.00 1500 100.00 100.00 1.20e-68 GB AAA35580 "Cu++-transporting P-type ATPase [Homo sapiens]" 100.00 1500 100.00 100.00 1.20e-68 GB AAA96010 "Menkes disease gene, partial [Homo sapiens]" 100.00 1447 100.00 100.00 1.13e-68 GB AAB39918 "copper-binding ATPase, partial [Cricetulus griseus]" 100.00 1476 100.00 100.00 1.20e-68 GB AAI56438 "ATPase, Cu++ transporting, alpha polypeptide, partial [synthetic construct]" 100.00 1500 100.00 100.00 1.30e-68 GB EAW98605 "ATPase, Cu++ transporting, alpha polypeptide (Menkes syndrome), isoform CRA_a [Homo sapiens]" 100.00 1500 100.00 100.00 1.30e-68 REF NP_000043 "copper-transporting ATPase 1 isoform 1 [Homo sapiens]" 100.00 1500 100.00 100.00 1.18e-68 REF NP_001179781 "copper-transporting ATPase 1 [Bos taurus]" 100.00 1500 98.32 98.32 1.41e-65 REF NP_001269153 "copper-transporting ATPase 1 isoform 2 [Homo sapiens]" 100.00 1422 100.00 100.00 1.34e-68 REF XP_002720177 "PREDICTED: copper-transporting ATPase 1 [Oryctolagus cuniculus]" 100.00 1499 97.48 98.32 1.75e-65 REF XP_002806338 "PREDICTED: copper-transporting ATPase 1-like [Macaca mulatta]" 100.00 1378 99.16 99.16 9.14e-67 SP P49015 "RecName: Full=Copper-transporting ATPase 1; AltName: Full=Copper pump 1" 100.00 1476 100.00 100.00 1.20e-68 SP Q04656 "RecName: Full=Copper-transporting ATPase 1; AltName: Full=Copper pump 1; AltName: Full=Menkes disease-associated protein" 100.00 1500 100.00 100.00 1.30e-68 TPG DAA12973 "TPA: ATPase, Cu++ transporting, alpha polypeptide [Bos taurus]" 100.00 1500 98.32 98.32 1.41e-65 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Actd . . . . . . 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 $Actd 'recombinant technology' . Escherichia coli 'Bl21 (DE3) Gold' 'pETG-20A (EMBL)' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'not labeled sample' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Actd 0.2-0.3 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' phosphate 50 mM 'natural abundance' arginine 50 mM 'natural abundance' glutamate 50 mM 'natural abundance' DTT 1 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Actd 0.2-0.3 mM '[U-13C; U-15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' phosphate 50 mM 'natural abundance' arginine 50 mM 'natural abundance' glutamate 50 mM 'natural abundance' DTT 1 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Actd 0.2-0.3 mM [U-15N] H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' phosphate 50 mM 'natural abundance' arginine 50 mM 'natural abundance' glutamate 50 mM 'natural abundance' DTT 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' 'Keller, R. and W thrich, K. A New Software for the Analysis of Protein NMR Spectra. 2002' . stop_ loop_ _Task 'chemical shift assignment' 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_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _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 900 _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_2 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_3 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 7.0 . pH pressure 1 . atm 'ionic strength' 50 . mM 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 dioxane C 13 'methyl carbon' ppm 69.4 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.00 n/a 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 HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Actd _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 SER H H 8.193 0.020 1 2 1 1 SER HA H 4.172 0.020 1 3 1 1 SER HB2 H 3.914 0.020 2 4 1 1 SER HB3 H 3.796 0.020 2 5 1 1 SER C C 174.617 0.400 1 6 1 1 SER CA C 58.978 0.400 1 7 1 1 SER CB C 63.227 0.400 1 8 1 1 SER N N 117.300 0.400 1 9 2 2 GLU C C 178.316 0.400 1 10 3 3 ALA H H 8.106 0.020 1 11 3 3 ALA HA H 3.929 0.020 1 12 3 3 ALA HB H 1.295 0.020 1 13 3 3 ALA C C 179.482 0.400 1 14 3 3 ALA CA C 54.265 0.400 1 15 3 3 ALA CB C 17.999 0.400 1 16 3 3 ALA N N 121.667 0.400 1 17 4 4 LEU H H 7.795 0.020 1 18 4 4 LEU HA H 3.933 0.020 1 19 4 4 LEU HB2 H 1.437 0.020 2 20 4 4 LEU HB3 H 1.732 0.020 2 21 4 4 LEU HD1 H 0.822 0.020 2 22 4 4 LEU HD2 H 0.854 0.020 2 23 4 4 LEU HG H 1.551 0.020 1 24 4 4 LEU C C 177.610 0.400 1 25 4 4 LEU CA C 57.318 0.400 1 26 4 4 LEU CB C 41.216 0.400 1 27 4 4 LEU CD1 C 25.036 0.400 1 28 4 4 LEU CD2 C 23.879 0.400 1 29 4 4 LEU CG C 26.606 0.400 1 30 4 4 LEU N N 118.712 0.400 1 31 5 5 ALA H H 7.899 0.020 1 32 5 5 ALA HA H 3.912 0.020 1 33 5 5 ALA HB H 1.321 0.020 1 34 5 5 ALA C C 180.516 0.400 1 35 5 5 ALA CA C 54.689 0.400 1 36 5 5 ALA CB C 17.579 0.400 1 37 5 5 ALA N N 120.093 0.400 1 38 6 6 LYS H H 7.729 0.020 1 39 6 6 LYS HA H 3.944 0.020 1 40 6 6 LYS HB2 H 1.740 0.020 2 41 6 6 LYS HB3 H 1.740 0.020 2 42 6 6 LYS HD2 H 1.500 0.020 2 43 6 6 LYS HD3 H 1.500 0.020 2 44 6 6 LYS HE2 H 2.773 0.020 2 45 6 6 LYS HE3 H 2.773 0.020 2 46 6 6 LYS HG2 H 1.384 0.020 2 47 6 6 LYS HG3 H 1.316 0.020 2 48 6 6 LYS C C 178.732 0.400 1 49 6 6 LYS CA C 58.268 0.400 1 50 6 6 LYS CB C 31.645 0.400 1 51 6 6 LYS CD C 28.595 0.400 1 52 6 6 LYS CE C 41.716 0.400 1 53 6 6 LYS CG C 24.502 0.400 1 54 6 6 LYS N N 117.655 0.400 1 55 7 7 LEU H H 7.691 0.020 1 56 7 7 LEU HA H 3.891 0.020 1 57 7 7 LEU HB2 H 1.340 0.020 2 58 7 7 LEU HB3 H 1.770 0.020 2 59 7 7 LEU HD1 H 0.713 0.020 2 60 7 7 LEU HD2 H 0.674 0.020 2 61 7 7 LEU HG H 1.629 0.020 1 62 7 7 LEU C C 178.732 0.400 1 63 7 7 LEU CA C 57.663 0.400 1 64 7 7 LEU CB C 41.903 0.400 1 65 7 7 LEU CD1 C 25.172 0.400 1 66 7 7 LEU CD2 C 22.976 0.400 1 67 7 7 LEU CG C 26.352 0.400 1 68 7 7 LEU N N 120.319 0.400 1 69 8 8 ILE H H 8.202 0.020 1 70 8 8 ILE HA H 3.601 0.020 1 71 8 8 ILE HB H 1.749 0.020 1 72 8 8 ILE HD1 H 0.682 0.020 1 73 8 8 ILE HG12 H 1.481 0.020 2 74 8 8 ILE HG13 H 1.089 0.020 2 75 8 8 ILE HG2 H 0.767 0.020 1 76 8 8 ILE C C 178.867 0.400 1 77 8 8 ILE CA C 64.110 0.400 1 78 8 8 ILE CB C 37.664 0.400 1 79 8 8 ILE CD1 C 12.808 0.400 1 80 8 8 ILE CG1 C 28.823 0.400 1 81 8 8 ILE CG2 C 16.977 0.400 1 82 8 8 ILE N N 117.477 0.400 1 83 9 9 SER H H 7.619 0.020 1 84 9 9 SER HA H 4.247 0.020 1 85 9 9 SER HB2 H 3.916 0.020 2 86 9 9 SER HB3 H 3.860 0.020 2 87 9 9 SER C C 174.401 0.400 1 88 9 9 SER CA C 60.172 0.400 1 89 9 9 SER CB C 62.994 0.400 1 90 9 9 SER N N 115.519 0.400 1 91 10 10 LEU H H 7.503 0.020 1 92 10 10 LEU HA H 4.082 0.020 1 93 10 10 LEU HB2 H 1.864 0.020 2 94 10 10 LEU HB3 H 1.527 0.020 2 95 10 10 LEU HD1 H 0.783 0.020 2 96 10 10 LEU HD2 H 0.737 0.020 2 97 10 10 LEU HG H 1.851 0.020 1 98 10 10 LEU C C 177.150 0.400 1 99 10 10 LEU CA C 54.993 0.400 1 100 10 10 LEU CB C 41.414 0.400 1 101 10 10 LEU CD1 C 23.282 0.400 1 102 10 10 LEU CD2 C 21.873 0.400 1 103 10 10 LEU CG C 25.311 0.400 1 104 10 10 LEU N N 120.898 0.400 1 105 11 11 GLN H H 7.292 0.020 1 106 11 11 GLN HA H 4.033 0.020 1 107 11 11 GLN HB2 H 1.990 0.020 2 108 11 11 GLN HB3 H 1.947 0.020 2 109 11 11 GLN HE21 H 7.284 0.020 2 110 11 11 GLN HE22 H 6.692 0.020 2 111 11 11 GLN HG2 H 2.325 0.020 2 112 11 11 GLN HG3 H 2.209 0.020 2 113 11 11 GLN C C 175.784 0.400 1 114 11 11 GLN CA C 55.923 0.400 1 115 11 11 GLN CB C 28.584 0.400 1 116 11 11 GLN CG C 33.590 0.400 1 117 11 11 GLN N N 117.254 0.400 1 118 11 11 GLN NE2 N 110.691 0.400 1 119 12 12 ALA H H 8.578 0.020 1 120 12 12 ALA HA H 4.430 0.020 1 121 12 12 ALA HB H 1.416 0.020 1 122 12 12 ALA C C 176.327 0.400 1 123 12 12 ALA CA C 51.651 0.400 1 124 12 12 ALA CB C 19.610 0.400 1 125 12 12 ALA N N 126.746 0.400 1 126 13 13 THR H H 8.553 0.020 1 127 13 13 THR HA H 4.344 0.020 1 128 13 13 THR HB H 4.301 0.020 1 129 13 13 THR HG2 H 1.094 0.020 1 130 13 13 THR C C 174.805 0.400 1 131 13 13 THR CA C 61.751 0.400 1 132 13 13 THR CB C 69.120 0.400 1 133 13 13 THR CG2 C 21.580 0.400 1 134 13 13 THR N N 109.604 0.400 1 135 14 14 GLU H H 7.746 0.020 1 136 14 14 GLU HA H 5.076 0.020 1 137 14 14 GLU HB2 H 1.741 0.020 2 138 14 14 GLU HB3 H 1.875 0.020 2 139 14 14 GLU HG2 H 1.979 0.020 2 140 14 14 GLU HG3 H 1.979 0.020 2 141 14 14 GLU C C 173.722 0.400 1 142 14 14 GLU CA C 54.249 0.400 1 143 14 14 GLU CB C 33.301 0.400 1 144 14 14 GLU CG C 35.492 0.400 1 145 14 14 GLU N N 121.194 0.400 1 146 15 15 ALA H H 9.090 0.020 1 147 15 15 ALA HA H 4.601 0.020 1 148 15 15 ALA HB H 1.090 0.020 1 149 15 15 ALA C C 174.561 0.400 1 150 15 15 ALA CA C 49.820 0.400 1 151 15 15 ALA CB C 23.263 0.400 1 152 15 15 ALA N N 121.910 0.400 1 153 16 16 THR H H 9.011 0.020 1 154 16 16 THR HA H 4.746 0.020 1 155 16 16 THR HB H 4.257 0.020 1 156 16 16 THR HG2 H 0.971 0.020 1 157 16 16 THR C C 173.530 0.400 1 158 16 16 THR CA C 61.463 0.400 1 159 16 16 THR CB C 68.513 0.400 1 160 16 16 THR CG2 C 20.703 0.400 1 161 16 16 THR N N 118.977 0.400 1 162 17 17 ILE H H 8.913 0.020 1 163 17 17 ILE HA H 4.763 0.020 1 164 17 17 ILE HB H 1.609 0.020 1 165 17 17 ILE HD1 H 0.670 0.020 1 166 17 17 ILE HG12 H 1.450 0.020 2 167 17 17 ILE HG13 H 0.957 0.020 2 168 17 17 ILE HG2 H 0.788 0.020 1 169 17 17 ILE C C 176.441 0.400 1 170 17 17 ILE CA C 59.488 0.400 1 171 17 17 ILE CB C 39.009 0.400 1 172 17 17 ILE CD1 C 13.421 0.400 1 173 17 17 ILE CG1 C 27.540 0.400 1 174 17 17 ILE CG2 C 16.886 0.400 1 175 17 17 ILE N N 127.267 0.400 1 176 18 18 VAL H H 8.743 0.020 1 177 18 18 VAL HA H 5.016 0.020 1 178 18 18 VAL HB H 1.969 0.020 1 179 18 18 VAL HG1 H 0.769 0.020 2 180 18 18 VAL HG2 H 0.601 0.020 2 181 18 18 VAL C C 174.367 0.400 1 182 18 18 VAL CA C 58.900 0.400 1 183 18 18 VAL CB C 34.019 0.400 1 184 18 18 VAL CG1 C 22.384 0.400 1 185 18 18 VAL CG2 C 20.610 0.400 1 186 18 18 VAL N N 123.365 0.400 1 187 19 19 THR H H 7.922 0.020 1 188 19 19 THR HA H 4.496 0.020 1 189 19 19 THR HB H 3.973 0.020 1 190 19 19 THR HG2 H 1.013 0.020 1 191 19 19 THR C C 173.099 0.400 1 192 19 19 THR CA C 60.649 0.400 1 193 19 19 THR CB C 70.692 0.400 1 194 19 19 THR CG2 C 20.858 0.400 1 195 19 19 THR N N 114.064 0.400 1 196 20 20 LEU H H 8.636 0.020 1 197 20 20 LEU HA H 5.088 0.020 1 198 20 20 LEU HB2 H 1.563 0.020 2 199 20 20 LEU HB3 H 1.339 0.020 2 200 20 20 LEU HD1 H 0.667 0.020 2 201 20 20 LEU HD2 H 0.510 0.020 2 202 20 20 LEU HG H 1.343 0.020 1 203 20 20 LEU C C 176.983 0.400 1 204 20 20 LEU CA C 53.076 0.400 1 205 20 20 LEU CB C 45.484 0.400 1 206 20 20 LEU CD1 C 25.235 0.400 1 207 20 20 LEU CD2 C 23.387 0.400 1 208 20 20 LEU CG C 26.660 0.400 1 209 20 20 LEU N N 124.451 0.400 1 210 21 21 ASP H H 8.562 0.020 1 211 21 21 ASP HA H 4.639 0.020 1 212 21 21 ASP HB2 H 2.562 0.020 2 213 21 21 ASP HB3 H 3.195 0.020 2 214 21 21 ASP C C 178.315 0.400 1 215 21 21 ASP CA C 51.794 0.400 1 216 21 21 ASP CB C 41.179 0.400 1 217 21 21 ASP N N 121.488 0.400 1 218 22 22 SER H H 8.228 0.020 1 219 22 22 SER HA H 4.055 0.020 1 220 22 22 SER HB2 H 3.776 0.020 2 221 22 22 SER HB3 H 3.832 0.020 2 222 22 22 SER C C 174.432 0.400 1 223 22 22 SER CA C 60.729 0.400 1 224 22 22 SER CB C 62.495 0.400 1 225 22 22 SER N N 113.018 0.400 1 226 23 23 ASP H H 8.276 0.020 1 227 23 23 ASP HA H 4.700 0.020 1 228 23 23 ASP HB2 H 2.481 0.020 2 229 23 23 ASP HB3 H 2.757 0.020 2 230 23 23 ASP C C 174.563 0.400 1 231 23 23 ASP CA C 54.062 0.400 1 232 23 23 ASP CB C 41.230 0.400 1 233 23 23 ASP N N 121.848 0.400 1 234 24 24 ASN H H 8.119 0.020 1 235 24 24 ASN HA H 4.047 0.020 1 236 24 24 ASN HB2 H 2.940 0.020 2 237 24 24 ASN HB3 H 2.880 0.020 2 238 24 24 ASN HD21 H 6.547 0.020 2 239 24 24 ASN HD22 H 7.509 0.020 2 240 24 24 ASN C C 172.970 0.400 1 241 24 24 ASN CA C 54.566 0.400 1 242 24 24 ASN CB C 35.739 0.400 1 243 24 24 ASN N N 113.177 0.400 1 244 24 24 ASN ND2 N 112.004 0.400 1 245 25 25 ILE H H 8.113 0.020 1 246 25 25 ILE HA H 3.873 0.020 1 247 25 25 ILE HB H 1.937 0.020 1 248 25 25 ILE HD1 H 0.670 0.020 1 249 25 25 ILE HG12 H 1.285 0.020 2 250 25 25 ILE HG13 H 1.085 0.020 2 251 25 25 ILE HG2 H 0.716 0.020 1 252 25 25 ILE C C 175.983 0.400 1 253 25 25 ILE CA C 59.831 0.400 1 254 25 25 ILE CB C 36.029 0.400 1 255 25 25 ILE CD1 C 10.890 0.400 1 256 25 25 ILE CG1 C 27.374 0.400 1 257 25 25 ILE CG2 C 16.934 0.400 1 258 25 25 ILE N N 120.772 0.400 1 259 26 26 LEU H H 8.075 0.020 1 260 26 26 LEU HA H 4.103 0.020 1 261 26 26 LEU HB2 H 1.441 0.020 2 262 26 26 LEU HB3 H 1.441 0.020 2 263 26 26 LEU HD1 H 0.775 0.020 2 264 26 26 LEU HD2 H 0.639 0.020 2 265 26 26 LEU HG H 1.433 0.020 1 266 26 26 LEU C C 176.561 0.400 1 267 26 26 LEU CA C 56.837 0.400 1 268 26 26 LEU CB C 41.673 0.400 1 269 26 26 LEU CD1 C 25.609 0.400 1 270 26 26 LEU CD2 C 24.870 0.400 1 271 26 26 LEU CG C 27.504 0.400 1 272 26 26 LEU N N 126.920 0.400 1 273 27 27 LEU H H 9.056 0.020 1 274 27 27 LEU HA H 4.312 0.020 1 275 27 27 LEU HB2 H 1.558 0.020 2 276 27 27 LEU HB3 H 1.288 0.020 2 277 27 27 LEU HD1 H 0.679 0.020 2 278 27 27 LEU HD2 H 0.692 0.020 2 279 27 27 LEU HG H 1.504 0.020 1 280 27 27 LEU C C 176.983 0.400 1 281 27 27 LEU CA C 55.173 0.400 1 282 27 27 LEU CB C 43.238 0.400 1 283 27 27 LEU CD1 C 24.792 0.400 1 284 27 27 LEU CD2 C 22.546 0.400 1 285 27 27 LEU CG C 26.092 0.400 1 286 27 27 LEU N N 126.858 0.400 1 287 28 28 SER H H 7.511 0.020 1 288 28 28 SER HA H 4.475 0.020 1 289 28 28 SER HB2 H 3.746 0.020 2 290 28 28 SER HB3 H 3.639 0.020 2 291 28 28 SER C C 171.326 0.400 1 292 28 28 SER CA C 57.377 0.400 1 293 28 28 SER CB C 65.081 0.400 1 294 28 28 SER N N 111.266 0.400 1 295 29 29 GLU H H 8.152 0.020 1 296 29 29 GLU HA H 4.989 0.020 1 297 29 29 GLU HB2 H 1.743 0.020 2 298 29 29 GLU HB3 H 1.743 0.020 2 299 29 29 GLU HG2 H 1.886 0.020 2 300 29 29 GLU HG3 H 1.886 0.020 2 301 29 29 GLU C C 174.337 0.400 1 302 29 29 GLU CA C 54.956 0.400 1 303 29 29 GLU CB C 32.691 0.400 1 304 29 29 GLU CG C 35.523 0.400 1 305 29 29 GLU N N 118.697 0.400 1 306 30 30 GLU H H 8.715 0.020 1 307 30 30 GLU HA H 4.565 0.020 1 308 30 30 GLU HB2 H 1.834 0.020 2 309 30 30 GLU HB3 H 1.732 0.020 2 310 30 30 GLU HG2 H 2.016 0.020 2 311 30 30 GLU HG3 H 2.016 0.020 2 312 30 30 GLU C C 173.442 0.400 1 313 30 30 GLU CA C 54.770 0.400 1 314 30 30 GLU CB C 33.236 0.400 1 315 30 30 GLU CG C 35.273 0.400 1 316 30 30 GLU N N 122.456 0.400 1 317 31 31 GLN H H 8.533 0.020 1 318 31 31 GLN HA H 4.969 0.020 1 319 31 31 GLN HB2 H 1.904 0.020 2 320 31 31 GLN HB3 H 1.743 0.020 2 321 31 31 GLN HE21 H 7.676 0.020 2 322 31 31 GLN HE22 H 6.885 0.020 2 323 31 31 GLN HG2 H 2.190 0.020 2 324 31 31 GLN HG3 H 2.139 0.020 2 325 31 31 GLN C C 175.920 0.400 1 326 31 31 GLN CA C 54.772 0.400 1 327 31 31 GLN CB C 29.826 0.400 1 328 31 31 GLN CG C 34.213 0.400 1 329 31 31 GLN N N 122.401 0.400 1 330 31 31 GLN NE2 N 111.878 0.400 1 331 32 32 VAL H H 9.081 0.020 1 332 32 32 VAL HA H 4.577 0.020 1 333 32 32 VAL HB H 2.014 0.020 1 334 32 32 VAL HG1 H 0.744 0.020 2 335 32 32 VAL HG2 H 0.635 0.020 2 336 32 32 VAL C C 174.369 0.400 1 337 32 32 VAL CA C 58.826 0.400 1 338 32 32 VAL CB C 35.966 0.400 1 339 32 32 VAL CG1 C 21.089 0.400 1 340 32 32 VAL CG2 C 18.913 0.400 1 341 32 32 VAL N N 120.128 0.400 1 342 33 33 ASP H H 8.147 0.020 1 343 33 33 ASP HA H 4.567 0.020 1 344 33 33 ASP HB2 H 2.719 0.020 2 345 33 33 ASP HB3 H 2.462 0.020 2 346 33 33 ASP C C 177.893 0.400 1 347 33 33 ASP CA C 54.807 0.400 1 348 33 33 ASP CB C 41.235 0.400 1 349 33 33 ASP N N 123.050 0.400 1 350 34 34 VAL H H 7.784 0.020 1 351 34 34 VAL HA H 3.549 0.020 1 352 34 34 VAL HB H 1.576 0.020 1 353 34 34 VAL HG1 H 0.820 0.020 2 354 34 34 VAL HG2 H 0.836 0.020 2 355 34 34 VAL C C 176.438 0.400 1 356 34 34 VAL CA C 65.097 0.400 1 357 34 34 VAL CB C 31.677 0.400 1 358 34 34 VAL CG1 C 22.105 0.400 1 359 34 34 VAL CG2 C 19.992 0.400 1 360 34 34 VAL N N 124.142 0.400 1 361 35 35 GLU H H 8.913 0.020 1 362 35 35 GLU HA H 4.000 0.020 1 363 35 35 GLU HB2 H 1.911 0.020 2 364 35 35 GLU HB3 H 1.857 0.020 2 365 35 35 GLU HG2 H 2.187 0.020 2 366 35 35 GLU HG3 H 2.187 0.020 2 367 35 35 GLU C C 176.823 0.400 1 368 35 35 GLU CA C 58.305 0.400 1 369 35 35 GLU CB C 28.514 0.400 1 370 35 35 GLU CG C 36.303 0.400 1 371 35 35 GLU N N 120.229 0.400 1 372 36 36 LEU H H 7.966 0.020 1 373 36 36 LEU HA H 4.195 0.020 1 374 36 36 LEU HB2 H 1.738 0.020 2 375 36 36 LEU HB3 H 1.506 0.020 2 376 36 36 LEU HD1 H 0.878 0.020 2 377 36 36 LEU HD2 H 0.734 0.020 2 378 36 36 LEU HG H 1.501 0.020 1 379 36 36 LEU C C 177.865 0.400 1 380 36 36 LEU CA C 54.472 0.400 1 381 36 36 LEU CB C 41.439 0.400 1 382 36 36 LEU CD1 C 25.046 0.400 1 383 36 36 LEU CD2 C 22.323 0.400 1 384 36 36 LEU CG C 27.302 0.400 1 385 36 36 LEU N N 117.624 0.400 1 386 37 37 VAL H H 7.290 0.020 1 387 37 37 VAL HA H 3.602 0.020 1 388 37 37 VAL HB H 1.948 0.020 1 389 37 37 VAL HG1 H 0.774 0.020 2 390 37 37 VAL HG2 H 0.802 0.020 2 391 37 37 VAL C C 174.243 0.400 1 392 37 37 VAL CA C 63.589 0.400 1 393 37 37 VAL CB C 30.999 0.400 1 394 37 37 VAL CG1 C 23.273 0.400 1 395 37 37 VAL CG2 C 22.439 0.400 1 396 37 37 VAL N N 121.513 0.400 1 397 38 38 GLN H H 9.100 0.020 1 398 38 38 GLN HA H 4.480 0.020 1 399 38 38 GLN HB2 H 1.935 0.020 2 400 38 38 GLN HB3 H 1.677 0.020 2 401 38 38 GLN HE21 H 7.383 0.020 2 402 38 38 GLN HE22 H 6.680 0.020 2 403 38 38 GLN HG2 H 2.284 0.020 2 404 38 38 GLN HG3 H 2.182 0.020 2 405 38 38 GLN C C 175.447 0.400 1 406 38 38 GLN CA C 52.998 0.400 1 407 38 38 GLN CB C 31.386 0.400 1 408 38 38 GLN CG C 33.499 0.400 1 409 38 38 GLN N N 126.333 0.400 1 410 38 38 GLN NE2 N 113.094 0.400 1 411 39 39 ARG H H 8.509 0.020 1 412 39 39 ARG HA H 3.377 0.020 1 413 39 39 ARG HB2 H 1.521 0.020 2 414 39 39 ARG HB3 H 1.521 0.020 2 415 39 39 ARG HD2 H 3.093 0.020 2 416 39 39 ARG HD3 H 3.068 0.020 2 417 39 39 ARG HG2 H 1.543 0.020 2 418 39 39 ARG HG3 H 1.197 0.020 2 419 39 39 ARG C C 177.151 0.400 1 420 39 39 ARG CA C 58.084 0.400 1 421 39 39 ARG CB C 28.919 0.400 1 422 39 39 ARG CD C 43.278 0.400 1 423 39 39 ARG CG C 27.294 0.400 1 424 39 39 ARG N N 120.157 0.400 1 425 40 40 GLY H H 8.982 0.020 1 426 40 40 GLY HA2 H 4.266 0.020 2 427 40 40 GLY HA3 H 3.368 0.020 2 428 40 40 GLY C C 173.717 0.400 1 429 40 40 GLY CA C 44.719 0.400 1 430 40 40 GLY N N 113.854 0.400 1 431 41 41 ASP H H 7.819 0.020 1 432 41 41 ASP HA H 4.395 0.020 1 433 41 41 ASP HB2 H 2.697 0.020 2 434 41 41 ASP HB3 H 2.326 0.020 2 435 41 41 ASP C C 174.239 0.400 1 436 41 41 ASP CA C 55.365 0.400 1 437 41 41 ASP CB C 41.172 0.400 1 438 41 41 ASP N N 121.677 0.400 1 439 42 42 ILE H H 8.814 0.020 1 440 42 42 ILE HA H 4.904 0.020 1 441 42 42 ILE HB H 2.048 0.020 1 442 42 42 ILE HD1 H 0.650 0.020 1 443 42 42 ILE HG12 H 1.438 0.020 2 444 42 42 ILE HG13 H 1.252 0.020 2 445 42 42 ILE HG2 H 0.579 0.020 1 446 42 42 ILE C C 174.716 0.400 1 447 42 42 ILE CA C 58.528 0.400 1 448 42 42 ILE CB C 35.211 0.400 1 449 42 42 ILE CD1 C 10.657 0.400 1 450 42 42 ILE CG1 C 26.802 0.400 1 451 42 42 ILE CG2 C 18.354 0.400 1 452 42 42 ILE N N 121.108 0.400 1 453 43 43 ILE H H 9.128 0.020 1 454 43 43 ILE HA H 5.253 0.020 1 455 43 43 ILE HB H 1.620 0.020 1 456 43 43 ILE HD1 H 0.652 0.020 1 457 43 43 ILE HG12 H 1.162 0.020 2 458 43 43 ILE HG13 H 1.162 0.020 2 459 43 43 ILE HG2 H 0.774 0.020 1 460 43 43 ILE C C 174.909 0.400 1 461 43 43 ILE CA C 56.778 0.400 1 462 43 43 ILE CB C 40.586 0.400 1 463 43 43 ILE CD1 C 14.057 0.400 1 464 43 43 ILE CG1 C 27.746 0.400 1 465 43 43 ILE CG2 C 18.656 0.400 1 466 43 43 ILE N N 125.495 0.400 1 467 44 44 LYS H H 8.278 0.020 1 468 44 44 LYS HA H 5.054 0.020 1 469 44 44 LYS HB2 H 1.332 0.020 2 470 44 44 LYS HB3 H 1.332 0.020 2 471 44 44 LYS HD2 H 1.361 0.020 2 472 44 44 LYS HD3 H 1.361 0.020 2 473 44 44 LYS HE2 H 2.602 0.020 2 474 44 44 LYS HE3 H 2.542 0.020 2 475 44 44 LYS HG2 H 1.101 0.020 2 476 44 44 LYS HG3 H 1.101 0.020 2 477 44 44 LYS C C 175.210 0.400 1 478 44 44 LYS CA C 53.976 0.400 1 479 44 44 LYS CB C 35.667 0.400 1 480 44 44 LYS CD C 29.508 0.400 1 481 44 44 LYS CE C 41.180 0.400 1 482 44 44 LYS CG C 24.174 0.400 1 483 44 44 LYS N N 126.213 0.400 1 484 45 45 VAL H H 8.851 0.020 1 485 45 45 VAL HA H 4.244 0.020 1 486 45 45 VAL HB H 1.419 0.020 1 487 45 45 VAL HG1 H 0.656 0.020 2 488 45 45 VAL HG2 H -0.012 0.020 2 489 45 45 VAL C C 174.501 0.400 1 490 45 45 VAL CA C 60.926 0.400 1 491 45 45 VAL CB C 33.156 0.400 1 492 45 45 VAL CG1 C 21.006 0.400 1 493 45 45 VAL CG2 C 19.739 0.400 1 494 45 45 VAL N N 129.163 0.400 1 495 46 46 VAL H H 7.632 0.020 1 496 46 46 VAL HA H 4.468 0.020 1 497 46 46 VAL HB H 2.370 0.020 1 498 46 46 VAL HG1 H 0.842 0.020 2 499 46 46 VAL HG2 H 0.659 0.020 2 500 46 46 VAL C C 176.667 0.400 1 501 46 46 VAL CA C 59.831 0.400 1 502 46 46 VAL CB C 29.168 0.400 1 503 46 46 VAL CG1 C 21.450 0.400 1 504 46 46 VAL CG2 C 16.486 0.400 1 505 46 46 VAL N N 119.280 0.400 1 506 47 47 PRO HA H 3.690 0.020 1 507 47 47 PRO HB2 H 2.170 0.020 2 508 47 47 PRO HB3 H 2.170 0.020 2 509 47 47 PRO HG2 H 1.665 0.020 2 510 47 47 PRO HG3 H 1.665 0.020 2 511 47 47 PRO C C 177.100 0.400 1 512 47 47 PRO CA C 64.691 0.400 1 513 47 47 PRO CB C 31.578 0.400 1 514 47 47 PRO CG C 30.460 0.400 1 515 48 48 GLY H H 8.262 0.020 1 516 48 48 GLY HA2 H 4.058 0.020 2 517 48 48 GLY HA3 H 3.695 0.020 2 518 48 48 GLY C C 174.170 0.400 1 519 48 48 GLY CA C 45.168 0.400 1 520 48 48 GLY N N 115.153 0.400 1 521 49 49 GLY H H 8.255 0.020 1 522 49 49 GLY HA2 H 3.940 0.020 2 523 49 49 GLY HA3 H 3.359 0.020 2 524 49 49 GLY C C 171.377 0.400 1 525 49 49 GLY CA C 44.359 0.400 1 526 49 49 GLY N N 107.843 0.400 1 527 50 50 LYS H H 8.143 0.020 1 528 50 50 LYS HA H 4.854 0.020 1 529 50 50 LYS HB2 H 1.543 0.020 2 530 50 50 LYS HB3 H 1.543 0.020 2 531 50 50 LYS HD2 H 1.549 0.020 2 532 50 50 LYS HD3 H 1.549 0.020 2 533 50 50 LYS HE2 H 2.852 0.020 2 534 50 50 LYS HE3 H 2.852 0.020 2 535 50 50 LYS HG2 H 1.370 0.020 2 536 50 50 LYS HG3 H 1.265 0.020 2 537 50 50 LYS C C 177.635 0.400 1 538 50 50 LYS CA C 54.095 0.400 1 539 50 50 LYS CB C 33.627 0.400 1 540 50 50 LYS CD C 29.042 0.400 1 541 50 50 LYS CE C 41.571 0.400 1 542 50 50 LYS CG C 24.573 0.400 1 543 50 50 LYS N N 119.299 0.400 1 544 51 51 PHE H H 8.286 0.020 1 545 51 51 PHE HA H 4.276 0.020 1 546 51 51 PHE HB2 H 3.155 0.020 2 547 51 51 PHE HB3 H 2.831 0.020 2 548 51 51 PHE HD1 H 7.246 0.020 1 549 51 51 PHE HD2 H 7.246 0.020 1 550 51 51 PHE HE1 H 6.928 0.020 1 551 51 51 PHE HE2 H 6.928 0.020 1 552 51 51 PHE C C 175.743 0.400 1 553 51 51 PHE CA C 57.162 0.400 1 554 51 51 PHE CB C 38.285 0.400 1 555 51 51 PHE N N 122.123 0.400 1 556 52 52 PRO HA H 4.304 0.020 1 557 52 52 PRO HB2 H 2.175 0.020 2 558 52 52 PRO HB3 H 1.833 0.020 2 559 52 52 PRO HD2 H 3.718 0.020 2 560 52 52 PRO HD3 H 3.516 0.020 2 561 52 52 PRO HG2 H 1.945 0.020 2 562 52 52 PRO HG3 H 1.889 0.020 2 563 52 52 PRO C C 174.237 0.400 1 564 52 52 PRO CA C 63.699 0.400 1 565 52 52 PRO CB C 31.788 0.400 1 566 52 52 PRO CD C 50.534 0.400 1 567 52 52 PRO CG C 26.938 0.400 1 568 53 53 VAL H H 7.002 0.020 1 569 53 53 VAL HA H 4.437 0.020 1 570 53 53 VAL HB H 2.614 0.020 1 571 53 53 VAL HG1 H 0.774 0.020 2 572 53 53 VAL HG2 H 0.445 0.020 2 573 53 53 VAL C C 173.201 0.400 1 574 53 53 VAL CA C 58.028 0.400 1 575 53 53 VAL CB C 34.537 0.400 1 576 53 53 VAL CG2 C 17.810 0.400 1 577 53 53 VAL N N 107.090 0.400 1 578 54 54 ASP H H 7.650 0.020 1 579 54 54 ASP HA H 5.098 0.020 1 580 54 54 ASP HB2 H 2.849 0.020 2 581 54 54 ASP HB3 H 2.688 0.020 2 582 54 54 ASP C C 177.285 0.400 1 583 54 54 ASP CA C 52.938 0.400 1 584 54 54 ASP CB C 40.764 0.400 1 585 54 54 ASP N N 117.968 0.400 1 586 55 55 GLY H H 8.236 0.020 1 587 55 55 GLY HA2 H 4.865 0.020 2 588 55 55 GLY HA3 H 3.888 0.020 2 589 55 55 GLY C C 170.908 0.400 1 590 55 55 GLY CA C 46.738 0.400 1 591 55 55 GLY N N 107.374 0.400 1 592 56 56 ARG H H 8.218 0.020 1 593 56 56 ARG HA H 5.078 0.020 1 594 56 56 ARG HB2 H 1.489 0.020 2 595 56 56 ARG HB3 H 1.489 0.020 2 596 56 56 ARG HD2 H 3.002 0.020 2 597 56 56 ARG HD3 H 3.002 0.020 2 598 56 56 ARG HG2 H 1.333 0.020 2 599 56 56 ARG HG3 H 1.283 0.020 2 600 56 56 ARG C C 175.749 0.400 1 601 56 56 ARG CA C 52.891 0.400 1 602 56 56 ARG CB C 33.283 0.400 1 603 56 56 ARG CD C 42.699 0.400 1 604 56 56 ARG CG C 26.894 0.400 1 605 56 56 ARG N N 119.242 0.400 1 606 57 57 VAL H H 9.151 0.020 1 607 57 57 VAL HA H 3.779 0.020 1 608 57 57 VAL HB H 2.161 0.020 1 609 57 57 VAL HG1 H 0.534 0.020 2 610 57 57 VAL HG2 H 0.589 0.020 2 611 57 57 VAL C C 172.917 0.400 1 612 57 57 VAL CA C 63.680 0.400 1 613 57 57 VAL CB C 31.296 0.400 1 614 57 57 VAL CG1 C 22.566 0.400 1 615 57 57 VAL CG2 C 22.669 0.400 1 616 57 57 VAL N N 125.295 0.400 1 617 58 58 ILE H H 9.298 0.020 1 618 58 58 ILE HA H 4.410 0.020 1 619 58 58 ILE HB H 1.758 0.020 1 620 58 58 ILE HD1 H 0.658 0.020 1 621 58 58 ILE HG12 H 1.190 0.020 2 622 58 58 ILE HG13 H 0.784 0.020 2 623 58 58 ILE HG2 H 0.760 0.020 1 624 58 58 ILE C C 174.432 0.400 1 625 58 58 ILE CA C 60.867 0.400 1 626 58 58 ILE CB C 39.244 0.400 1 627 58 58 ILE CD1 C 13.402 0.400 1 628 58 58 ILE CG1 C 26.779 0.400 1 629 58 58 ILE CG2 C 17.467 0.400 1 630 58 58 ILE N N 125.065 0.400 1 631 59 59 GLU H H 7.486 0.020 1 632 59 59 GLU HA H 4.292 0.020 1 633 59 59 GLU HB2 H 1.876 0.020 2 634 59 59 GLU HB3 H 1.698 0.020 2 635 59 59 GLU HG2 H 2.142 0.020 2 636 59 59 GLU HG3 H 2.101 0.020 2 637 59 59 GLU C C 173.266 0.400 1 638 59 59 GLU CA C 56.345 0.400 1 639 59 59 GLU CB C 33.559 0.400 1 640 59 59 GLU CG C 35.678 0.400 1 641 59 59 GLU N N 121.487 0.400 1 642 60 60 GLY H H 8.282 0.020 1 643 60 60 GLY HA2 H 3.616 0.020 2 644 60 60 GLY HA3 H 4.624 0.020 2 645 60 60 GLY C C 169.877 0.400 1 646 60 60 GLY CA C 44.007 0.400 1 647 60 60 GLY N N 114.110 0.400 1 648 61 61 HIS H H 7.318 0.020 1 649 61 61 HIS HA H 5.095 0.020 1 650 61 61 HIS HB2 H 3.059 0.020 2 651 61 61 HIS HB3 H 2.849 0.020 2 652 61 61 HIS HD2 H 6.956 0.020 1 653 61 61 HIS HE1 H 6.678 0.020 1 654 61 61 HIS C C 174.816 0.400 1 655 61 61 HIS CA C 54.430 0.400 1 656 61 61 HIS CB C 32.447 0.400 1 657 61 61 HIS N N 112.363 0.400 1 658 62 62 SER H H 8.250 0.020 1 659 62 62 SER HA H 4.515 0.020 1 660 62 62 SER HB2 H 3.705 0.020 2 661 62 62 SER HB3 H 3.254 0.020 2 662 62 62 SER C C 173.245 0.400 1 663 62 62 SER CA C 55.773 0.400 1 664 62 62 SER CB C 64.727 0.400 1 665 62 62 SER N N 114.275 0.400 1 666 63 63 MET H H 8.465 0.020 1 667 63 63 MET HA H 5.198 0.020 1 668 63 63 MET HB2 H 1.632 0.020 2 669 63 63 MET HB3 H 2.041 0.020 2 670 63 63 MET HE H 1.869 0.020 1 671 63 63 MET HG2 H 2.505 0.020 2 672 63 63 MET HG3 H 2.595 0.020 2 673 63 63 MET C C 174.981 0.400 1 674 63 63 MET CA C 53.169 0.400 1 675 63 63 MET CB C 32.824 0.400 1 676 63 63 MET CE C 16.326 0.400 1 677 63 63 MET CG C 31.672 0.400 1 678 63 63 MET N N 121.909 0.400 1 679 64 64 VAL H H 8.960 0.020 1 680 64 64 VAL HA H 4.776 0.020 1 681 64 64 VAL HB H 1.805 0.020 1 682 64 64 VAL HG1 H 1.009 0.020 2 683 64 64 VAL HG2 H 0.981 0.020 2 684 64 64 VAL C C 174.306 0.400 1 685 64 64 VAL CA C 60.910 0.400 1 686 64 64 VAL CB C 35.541 0.400 1 687 64 64 VAL CG1 C 23.754 0.400 1 688 64 64 VAL CG2 C 22.140 0.400 1 689 64 64 VAL N N 118.843 0.400 1 690 65 65 ASP H H 9.008 0.020 1 691 65 65 ASP HA H 4.806 0.020 1 692 65 65 ASP HB2 H 2.973 0.020 2 693 65 65 ASP HB3 H 2.537 0.020 2 694 65 65 ASP C C 176.762 0.400 1 695 65 65 ASP CA C 52.760 0.400 1 696 65 65 ASP CB C 41.257 0.400 1 697 65 65 ASP N N 124.642 0.400 1 698 66 66 GLU H H 9.149 0.020 1 699 66 66 GLU HA H 4.241 0.020 1 700 66 66 GLU HB2 H 1.838 0.020 2 701 66 66 GLU HB3 H 1.838 0.020 2 702 66 66 GLU HG2 H 2.237 0.020 2 703 66 66 GLU HG3 H 2.237 0.020 2 704 66 66 GLU C C 177.018 0.400 1 705 66 66 GLU CA C 55.148 0.400 1 706 66 66 GLU CB C 29.581 0.400 1 707 66 66 GLU CG C 36.959 0.400 1 708 66 66 GLU N N 128.381 0.400 1 709 67 67 SER H H 8.498 0.020 1 710 67 67 SER HA H 4.012 0.020 1 711 67 67 SER HB2 H 3.702 0.020 2 712 67 67 SER HB3 H 3.418 0.020 2 713 67 67 SER C C 176.954 0.400 1 714 67 67 SER CA C 62.561 0.400 1 715 67 67 SER CB C 70.725 0.400 1 716 67 67 SER N N 119.224 0.400 1 717 68 68 LEU H H 8.257 0.020 1 718 68 68 LEU HA H 4.018 0.020 1 719 68 68 LEU HB2 H 1.566 0.020 2 720 68 68 LEU HB3 H 1.343 0.020 2 721 68 68 LEU HD1 H 0.778 0.020 2 722 68 68 LEU HD2 H 0.727 0.020 2 723 68 68 LEU HG H 1.550 0.020 1 724 68 68 LEU C C 175.859 0.400 1 725 68 68 LEU CA C 56.851 0.400 1 726 68 68 LEU CB C 41.072 0.400 1 727 68 68 LEU CD1 C 25.116 0.400 1 728 68 68 LEU CD2 C 23.273 0.400 1 729 68 68 LEU CG C 26.799 0.400 1 730 68 68 LEU N N 122.731 0.400 1 731 69 69 ILE H H 7.631 0.020 1 732 69 69 ILE HA H 3.969 0.020 1 733 69 69 ILE HB H 1.612 0.020 1 734 69 69 ILE HD1 H 0.638 0.020 1 735 69 69 ILE HG12 H 1.221 0.020 2 736 69 69 ILE HG13 H 0.975 0.020 2 737 69 69 ILE HG2 H 0.713 0.020 1 738 69 69 ILE C C 176.444 0.400 1 739 69 69 ILE CA C 61.703 0.400 1 740 69 69 ILE CB C 38.926 0.400 1 741 69 69 ILE CD1 C 12.675 0.400 1 742 69 69 ILE CG1 C 27.477 0.400 1 743 69 69 ILE CG2 C 17.738 0.400 1 744 69 69 ILE N N 114.638 0.400 1 745 70 70 THR H H 8.155 0.020 1 746 70 70 THR HA H 4.258 0.020 1 747 70 70 THR HB H 4.319 0.020 1 748 70 70 THR HG2 H 1.031 0.020 1 749 70 70 THR C C 176.334 0.400 1 750 70 70 THR CA C 61.160 0.400 1 751 70 70 THR CB C 70.754 0.400 1 752 70 70 THR CG2 C 21.008 0.400 1 753 70 70 THR N N 106.618 0.400 1 754 71 71 GLY H H 7.612 0.020 1 755 71 71 GLY HA2 H 4.061 0.020 2 756 71 71 GLY HA3 H 3.667 0.020 2 757 71 71 GLY C C 173.612 0.400 1 758 71 71 GLY CA C 44.982 0.400 1 759 71 71 GLY N N 109.820 0.400 1 760 72 72 GLU H H 7.497 0.020 1 761 72 72 GLU HA H 4.044 0.020 1 762 72 72 GLU HB2 H 1.776 0.020 2 763 72 72 GLU HB3 H 1.673 0.020 2 764 72 72 GLU HG2 H 2.204 0.020 2 765 72 72 GLU HG3 H 2.143 0.020 2 766 72 72 GLU C C 175.598 0.400 1 767 72 72 GLU CA C 55.960 0.400 1 768 72 72 GLU CB C 28.875 0.400 1 769 72 72 GLU CG C 35.008 0.400 1 770 72 72 GLU N N 122.359 0.400 1 771 73 73 ALA H H 8.375 0.020 1 772 73 73 ALA HA H 3.925 0.020 1 773 73 73 ALA HB H 1.301 0.020 1 774 73 73 ALA C C 178.767 0.400 1 775 73 73 ALA CA C 54.054 0.400 1 776 73 73 ALA CB C 19.277 0.400 1 777 73 73 ALA N N 128.862 0.400 1 778 74 74 MET H H 8.150 0.020 1 779 74 74 MET HA H 4.730 0.020 1 780 74 74 MET HB2 H 2.613 0.020 2 781 74 74 MET HB3 H 2.464 0.020 2 782 74 74 MET HG2 H 1.932 0.020 2 783 74 74 MET HG3 H 1.932 0.020 2 784 74 74 MET C C 174.357 0.400 1 785 74 74 MET CA C 52.596 0.400 1 786 74 74 MET CB C 31.844 0.400 1 787 74 74 MET CG C 31.296 0.400 1 788 74 74 MET N N 117.777 0.400 1 789 75 75 PRO HA H 4.515 0.020 1 790 75 75 PRO HB2 H 1.907 0.020 2 791 75 75 PRO HB3 H 1.907 0.020 2 792 75 75 PRO HD2 H 3.838 0.020 2 793 75 75 PRO HD3 H 3.551 0.020 2 794 75 75 PRO HG2 H 1.909 0.020 2 795 75 75 PRO HG3 H 1.909 0.020 2 796 75 75 PRO C C 175.108 0.400 1 797 75 75 PRO CA C 62.402 0.400 1 798 75 75 PRO CB C 32.100 0.400 1 799 75 75 PRO CD C 50.276 0.400 1 800 75 75 PRO CG C 27.363 0.400 1 801 76 76 VAL H H 9.128 0.020 1 802 76 76 VAL HA H 4.120 0.020 1 803 76 76 VAL HB H 1.815 0.020 1 804 76 76 VAL HG1 H 0.843 0.020 2 805 76 76 VAL HG2 H 0.885 0.020 2 806 76 76 VAL C C 175.672 0.400 1 807 76 76 VAL CA C 60.836 0.400 1 808 76 76 VAL CB C 34.430 0.400 1 809 76 76 VAL CG1 C 21.448 0.400 1 810 76 76 VAL CG2 C 20.149 0.400 1 811 76 76 VAL N N 121.714 0.400 1 812 77 77 ALA H H 8.660 0.020 1 813 77 77 ALA HA H 4.814 0.020 1 814 77 77 ALA HB H 1.296 0.020 1 815 77 77 ALA C C 177.408 0.400 1 816 77 77 ALA CA C 52.901 0.400 1 817 77 77 ALA CB C 19.017 0.400 1 818 77 77 ALA N N 129.769 0.400 1 819 78 78 LYS H H 8.847 0.020 1 820 78 78 LYS HA H 4.670 0.020 1 821 78 78 LYS HB2 H 1.691 0.020 2 822 78 78 LYS HB3 H 1.284 0.020 2 823 78 78 LYS HD2 H 1.637 0.020 2 824 78 78 LYS HD3 H 1.637 0.020 2 825 78 78 LYS HE2 H 2.689 0.020 2 826 78 78 LYS HE3 H 2.689 0.020 2 827 78 78 LYS HG2 H 0.992 0.020 2 828 78 78 LYS HG3 H 1.258 0.020 2 829 78 78 LYS C C 174.251 0.400 1 830 78 78 LYS CA C 52.564 0.400 1 831 78 78 LYS CB C 34.500 0.400 1 832 78 78 LYS CD C 28.678 0.400 1 833 78 78 LYS CE C 41.329 0.400 1 834 78 78 LYS CG C 25.513 0.400 1 835 78 78 LYS N N 120.310 0.400 1 836 79 79 LYS H H 8.362 0.020 1 837 79 79 LYS HA H 4.996 0.020 1 838 79 79 LYS HB2 H 1.667 0.020 2 839 79 79 LYS HB3 H 1.667 0.020 2 840 79 79 LYS HD2 H 1.536 0.020 2 841 79 79 LYS HD3 H 1.536 0.020 2 842 79 79 LYS HE2 H 2.839 0.020 2 843 79 79 LYS HE3 H 2.839 0.020 2 844 79 79 LYS HG2 H 1.165 0.020 2 845 79 79 LYS HG3 H 1.029 0.020 2 846 79 79 LYS C C 172.165 0.400 1 847 79 79 LYS CA C 53.334 0.400 1 848 79 79 LYS CB C 32.701 0.400 1 849 79 79 LYS CD C 29.134 0.400 1 850 79 79 LYS CE C 41.790 0.400 1 851 79 79 LYS CG C 22.286 0.400 1 852 79 79 LYS N N 121.408 0.400 1 853 80 80 PRO HA H 3.683 0.020 1 854 80 80 PRO HB2 H 2.159 0.020 2 855 80 80 PRO HB3 H 2.159 0.020 2 856 80 80 PRO HD2 H 4.130 0.020 2 857 80 80 PRO HD3 H 4.130 0.020 2 858 80 80 PRO HG2 H 1.858 0.020 2 859 80 80 PRO HG3 H 1.598 0.020 2 860 80 80 PRO C C 176.773 0.400 1 861 80 80 PRO CA C 64.530 0.400 1 862 80 80 PRO CB C 30.511 0.400 1 863 80 80 PRO CD C 55.868 0.400 1 864 80 80 PRO CG C 30.946 0.400 1 865 81 81 GLY H H 9.008 0.020 1 866 81 81 GLY HA2 H 4.478 0.020 2 867 81 81 GLY HA3 H 3.441 0.020 2 868 81 81 GLY C C 175.142 0.400 1 869 81 81 GLY CA C 44.641 0.400 1 870 81 81 GLY N N 114.048 0.400 1 871 82 82 SER H H 8.810 0.020 1 872 82 82 SER HA H 4.487 0.020 1 873 82 82 SER HB2 H 4.016 0.020 2 874 82 82 SER HB3 H 3.666 0.020 2 875 82 82 SER C C 172.748 0.400 1 876 82 82 SER CA C 59.950 0.400 1 877 82 82 SER CB C 64.604 0.400 1 878 82 82 SER N N 118.040 0.400 1 879 83 83 THR H H 8.806 0.020 1 880 83 83 THR HA H 4.924 0.020 1 881 83 83 THR HB H 4.105 0.020 1 882 83 83 THR HG2 H 1.021 0.020 1 883 83 83 THR C C 173.811 0.400 1 884 83 83 THR CA C 61.147 0.400 1 885 83 83 THR CB C 69.511 0.400 1 886 83 83 THR CG2 C 21.549 0.400 1 887 83 83 THR N N 116.759 0.400 1 888 84 84 VAL H H 8.601 0.020 1 889 84 84 VAL HA H 4.439 0.020 1 890 84 84 VAL HB H 0.584 0.020 1 891 84 84 VAL HG1 H 0.075 0.020 2 892 84 84 VAL HG2 H 0.242 0.020 2 893 84 84 VAL C C 175.099 0.400 1 894 84 84 VAL CA C 57.970 0.400 1 895 84 84 VAL CB C 33.961 0.400 1 896 84 84 VAL CG1 C 21.201 0.400 1 897 84 84 VAL CG2 C 18.437 0.400 1 898 84 84 VAL N N 115.418 0.400 1 899 85 85 ILE H H 8.882 0.020 1 900 85 85 ILE HA H 4.637 0.020 1 901 85 85 ILE HB H 1.633 0.020 1 902 85 85 ILE HD1 H 0.613 0.020 1 903 85 85 ILE HG12 H 1.241 0.020 2 904 85 85 ILE HG13 H 1.241 0.020 2 905 85 85 ILE HG2 H 0.729 0.020 1 906 85 85 ILE C C 175.790 0.400 1 907 85 85 ILE CA C 58.119 0.400 1 908 85 85 ILE CB C 40.444 0.400 1 909 85 85 ILE CD1 C 13.576 0.400 1 910 85 85 ILE CG1 C 26.613 0.400 1 911 85 85 ILE CG2 C 17.432 0.400 1 912 85 85 ILE N N 118.120 0.400 1 913 86 86 ALA H H 9.698 0.020 1 914 86 86 ALA HA H 3.734 0.020 1 915 86 86 ALA HB H 1.096 0.020 1 916 86 86 ALA C C 176.661 0.400 1 917 86 86 ALA CA C 52.856 0.400 1 918 86 86 ALA CB C 16.817 0.400 1 919 86 86 ALA N N 131.335 0.400 1 920 87 87 GLY H H 8.669 0.020 1 921 87 87 GLY HA2 H 4.301 0.020 2 922 87 87 GLY HA3 H 3.500 0.020 2 923 87 87 GLY C C 173.335 0.400 1 924 87 87 GLY CA C 44.833 0.400 1 925 87 87 GLY N N 106.594 0.400 1 926 88 88 SER H H 7.750 0.020 1 927 88 88 SER HA H 4.477 0.020 1 928 88 88 SER HB2 H 3.673 0.020 2 929 88 88 SER HB3 H 3.673 0.020 2 930 88 88 SER C C 172.684 0.400 1 931 88 88 SER CA C 57.811 0.400 1 932 88 88 SER CB C 64.540 0.400 1 933 88 88 SER N N 111.527 0.400 1 934 89 89 ILE H H 7.940 0.020 1 935 89 89 ILE HA H 4.497 0.020 1 936 89 89 ILE HB H 1.828 0.020 1 937 89 89 ILE HD1 H 0.737 0.020 1 938 89 89 ILE HG12 H 1.478 0.020 2 939 89 89 ILE HG13 H 1.478 0.020 2 940 89 89 ILE HG2 H 0.714 0.020 1 941 89 89 ILE C C 175.575 0.400 1 942 89 89 ILE CA C 60.538 0.400 1 943 89 89 ILE CB C 40.065 0.400 1 944 89 89 ILE CD1 C 12.144 0.400 1 945 89 89 ILE CG1 C 27.123 0.400 1 946 89 89 ILE CG2 C 16.959 0.400 1 947 89 89 ILE N N 117.726 0.400 1 948 90 90 ASN H H 9.112 0.020 1 949 90 90 ASN HA H 4.788 0.020 1 950 90 90 ASN HB2 H 2.651 0.020 2 951 90 90 ASN HB3 H 2.174 0.020 2 952 90 90 ASN HD21 H 5.792 0.020 2 953 90 90 ASN HD22 H 7.694 0.020 2 954 90 90 ASN C C 175.532 0.400 1 955 90 90 ASN CA C 53.431 0.400 1 956 90 90 ASN CB C 39.853 0.400 1 957 90 90 ASN N N 127.855 0.400 1 958 90 90 ASN ND2 N 112.909 0.400 1 959 91 91 GLN H H 8.791 0.020 1 960 91 91 GLN HA H 4.518 0.020 1 961 91 91 GLN HB2 H 2.190 0.020 2 962 91 91 GLN HB3 H 2.190 0.020 2 963 91 91 GLN HE21 H 6.705 0.020 2 964 91 91 GLN HE22 H 6.923 0.020 2 965 91 91 GLN HG2 H 1.855 0.020 2 966 91 91 GLN HG3 H 1.855 0.020 2 967 91 91 GLN C C 176.897 0.400 1 968 91 91 GLN CA C 57.222 0.400 1 969 91 91 GLN CB C 28.155 0.400 1 970 91 91 GLN CG C 33.748 0.400 1 971 91 91 GLN N N 123.216 0.400 1 972 91 91 GLN NE2 N 111.168 0.400 1 973 92 92 ASN H H 7.932 0.020 1 974 92 92 ASN HA H 4.732 0.020 1 975 92 92 ASN HB2 H 2.795 0.020 2 976 92 92 ASN HB3 H 2.701 0.020 2 977 92 92 ASN HD21 H 7.542 0.020 2 978 92 92 ASN HD22 H 6.836 0.020 2 979 92 92 ASN C C 174.631 0.400 1 980 92 92 ASN CA C 55.582 0.400 1 981 92 92 ASN CB C 39.544 0.400 1 982 92 92 ASN N N 112.789 0.400 1 983 92 92 ASN ND2 N 112.737 0.400 1 984 93 93 GLY H H 9.009 0.020 1 985 93 93 GLY HA2 H 4.544 0.020 2 986 93 93 GLY HA3 H 3.966 0.020 2 987 93 93 GLY C C 171.845 0.400 1 988 93 93 GLY CA C 44.014 0.400 1 989 93 93 GLY N N 111.463 0.400 1 990 94 94 SER H H 8.441 0.020 1 991 94 94 SER HA H 4.573 0.020 1 992 94 94 SER HB2 H 3.614 0.020 2 993 94 94 SER HB3 H 3.614 0.020 2 994 94 94 SER C C 173.984 0.400 1 995 94 94 SER CA C 58.831 0.400 1 996 94 94 SER CB C 63.558 0.400 1 997 94 94 SER N N 117.447 0.400 1 998 95 95 LEU H H 8.459 0.020 1 999 95 95 LEU HA H 5.086 0.020 1 1000 95 95 LEU HB2 H 1.468 0.020 2 1001 95 95 LEU HB3 H 1.169 0.020 2 1002 95 95 LEU HD1 H 0.681 0.020 2 1003 95 95 LEU HD2 H 0.498 0.020 2 1004 95 95 LEU HG H 1.554 0.020 1 1005 95 95 LEU C C 175.921 0.400 1 1006 95 95 LEU CA C 53.066 0.400 1 1007 95 95 LEU CB C 47.225 0.400 1 1008 95 95 LEU CD1 C 26.690 0.400 1 1009 95 95 LEU CD2 C 22.838 0.400 1 1010 95 95 LEU CG C 25.506 0.400 1 1011 95 95 LEU N N 123.046 0.400 1 1012 96 96 LEU H H 8.294 0.020 1 1013 96 96 LEU HA H 5.261 0.020 1 1014 96 96 LEU HB2 H 1.624 0.020 2 1015 96 96 LEU HB3 H 0.923 0.020 2 1016 96 96 LEU HD1 H 0.778 0.020 2 1017 96 96 LEU HD2 H 0.704 0.020 2 1018 96 96 LEU HG H 0.685 0.020 1 1019 96 96 LEU C C 176.761 0.400 1 1020 96 96 LEU CA C 53.169 0.400 1 1021 96 96 LEU CB C 43.188 0.400 1 1022 96 96 LEU CD1 C 25.350 0.400 1 1023 96 96 LEU CD2 C 23.153 0.400 1 1024 96 96 LEU CG C 25.807 0.400 1 1025 96 96 LEU N N 118.592 0.400 1 1026 97 97 ILE H H 9.506 0.020 1 1027 97 97 ILE HA H 4.919 0.020 1 1028 97 97 ILE HB H 1.582 0.020 1 1029 97 97 ILE HD1 H 0.611 0.020 1 1030 97 97 ILE HG12 H 1.223 0.020 2 1031 97 97 ILE HG13 H 1.223 0.020 2 1032 97 97 ILE HG2 H 0.595 0.020 1 1033 97 97 ILE C C 172.882 0.400 1 1034 97 97 ILE CA C 57.263 0.400 1 1035 97 97 ILE CB C 40.460 0.400 1 1036 97 97 ILE CD1 C 14.371 0.400 1 1037 97 97 ILE CG1 C 26.732 0.400 1 1038 97 97 ILE CG2 C 17.739 0.400 1 1039 97 97 ILE N N 120.709 0.400 1 1040 98 98 CYS H H 9.289 0.020 1 1041 98 98 CYS HA H 4.908 0.020 1 1042 98 98 CYS HB2 H 2.577 0.020 2 1043 98 98 CYS HB3 H 2.486 0.020 2 1044 98 98 CYS C C 174.549 0.400 1 1045 98 98 CYS CA C 56.556 0.400 1 1046 98 98 CYS CB C 27.438 0.400 1 1047 98 98 CYS N N 123.954 0.400 1 1048 99 99 ALA H H 9.195 0.020 1 1049 99 99 ALA HA H 4.187 0.020 1 1050 99 99 ALA HB H 1.199 0.020 1 1051 99 99 ALA CA C 52.913 0.400 1 1052 99 99 ALA CB C 18.928 0.400 1 1053 99 99 ALA N N 131.321 0.400 1 1054 100 100 THR H H 9.537 0.020 1 1055 100 100 THR HA H 4.240 0.020 1 1056 100 100 THR HB H 4.287 0.020 1 1057 100 100 THR HG2 H 1.102 0.020 1 1058 100 100 THR C C 173.980 0.400 1 1059 100 100 THR CA C 61.824 0.400 1 1060 100 100 THR CB C 69.213 0.400 1 1061 100 100 THR CG2 C 20.610 0.400 1 1062 100 100 THR N N 117.047 0.400 1 1063 101 101 HIS H H 7.360 0.020 1 1064 101 101 HIS HA H 4.704 0.020 1 1065 101 101 HIS HB2 H 2.615 0.020 2 1066 101 101 HIS HB3 H 2.852 0.020 2 1067 101 101 HIS HD2 H 6.930 0.020 1 1068 101 101 HIS C C 173.029 0.400 1 1069 101 101 HIS CA C 55.637 0.400 1 1070 101 101 HIS CB C 32.202 0.400 1 1071 101 101 HIS N N 120.023 0.400 1 1072 102 102 VAL H H 8.730 0.020 1 1073 102 102 VAL HA H 4.467 0.020 1 1074 102 102 VAL HB H 2.063 0.020 1 1075 102 102 VAL HG1 H 0.576 0.020 2 1076 102 102 VAL HG2 H 0.676 0.020 2 1077 102 102 VAL C C 176.048 0.400 1 1078 102 102 VAL CA C 59.045 0.400 1 1079 102 102 VAL CB C 34.447 0.400 1 1080 102 102 VAL CG1 C 21.005 0.400 1 1081 102 102 VAL CG2 C 18.477 0.400 1 1082 102 102 VAL N N 116.792 0.400 1 1083 103 103 GLY H H 8.636 0.020 1 1084 103 103 GLY HA2 H 3.823 0.020 2 1085 103 103 GLY HA3 H 3.664 0.020 2 1086 103 103 GLY C C 175.674 0.400 1 1087 103 103 GLY CA C 46.634 0.400 1 1088 103 103 GLY N N 111.647 0.400 1 1089 104 104 ALA H H 8.840 0.020 1 1090 104 104 ALA HA H 4.111 0.020 1 1091 104 104 ALA HB H 1.326 0.020 1 1092 104 104 ALA C C 176.696 0.400 1 1093 104 104 ALA CA C 52.966 0.400 1 1094 104 104 ALA CB C 18.544 0.400 1 1095 104 104 ALA N N 129.081 0.400 1 1096 105 105 ASP H H 7.780 0.020 1 1097 105 105 ASP HA H 4.602 0.020 1 1098 105 105 ASP HB2 H 2.753 0.020 2 1099 105 105 ASP HB3 H 2.852 0.020 2 1100 105 105 ASP C C 178.705 0.400 1 1101 105 105 ASP CA C 54.057 0.400 1 1102 105 105 ASP CB C 41.722 0.400 1 1103 105 105 ASP N N 114.682 0.400 1 1104 106 106 THR H H 7.337 0.020 1 1105 106 106 THR HA H 4.088 0.020 1 1106 106 106 THR HB H 4.515 0.020 1 1107 106 106 THR HG2 H 1.172 0.020 1 1108 106 106 THR C C 171.430 0.400 1 1109 106 106 THR CA C 61.344 0.400 1 1110 106 106 THR CB C 70.588 0.400 1 1111 106 106 THR CG2 C 20.894 0.400 1 1112 106 106 THR N N 109.685 0.400 1 1113 107 107 THR HA H 4.904 0.020 1 1114 107 107 THR HB H 4.046 0.020 1 1115 107 107 THR HG2 H 1.081 0.020 1 1116 107 107 THR C C 172.945 0.400 1 1117 107 107 THR CA C 61.399 0.400 1 1118 107 107 THR CB C 69.890 0.400 1 1119 107 107 THR CG2 C 21.421 0.400 1 1120 108 108 LEU H H 7.870 0.020 1 1121 108 108 LEU HA H 3.874 0.020 1 1122 108 108 LEU HB2 H 1.466 0.020 2 1123 108 108 LEU HB3 H 1.466 0.020 2 1124 108 108 LEU HD1 H 0.777 0.020 2 1125 108 108 LEU HD2 H 0.657 0.020 2 1126 108 108 LEU HG H 1.345 0.020 1 1127 108 108 LEU C C 177.345 0.400 1 1128 108 108 LEU CA C 57.377 0.400 1 1129 108 108 LEU CB C 41.511 0.400 1 1130 108 108 LEU CD1 C 23.287 0.400 1 1131 108 108 LEU CD2 C 25.144 0.400 1 1132 108 108 LEU CG C 26.805 0.400 1 1133 108 108 LEU N N 127.852 0.400 1 1134 109 109 SER H H 7.844 0.020 1 1135 109 109 SER HA H 3.851 0.020 1 1136 109 109 SER HB2 H 3.650 0.020 2 1137 109 109 SER HB3 H 3.650 0.020 2 1138 109 109 SER C C 176.579 0.400 1 1139 109 109 SER CA C 61.472 0.400 1 1140 109 109 SER CB C 63.341 0.400 1 1141 109 109 SER N N 114.520 0.400 1 1142 110 110 GLN H H 7.942 0.020 1 1143 110 110 GLN HA H 3.923 0.020 1 1144 110 110 GLN HB2 H 1.992 0.020 2 1145 110 110 GLN HB3 H 2.066 0.020 2 1146 110 110 GLN HE21 H 6.957 0.020 2 1147 110 110 GLN HE22 H 6.631 0.020 2 1148 110 110 GLN HG2 H 2.350 0.020 2 1149 110 110 GLN HG3 H 2.234 0.020 2 1150 110 110 GLN C C 178.120 0.400 1 1151 110 110 GLN CA C 58.305 0.400 1 1152 110 110 GLN CB C 28.410 0.400 1 1153 110 110 GLN CG C 33.567 0.400 1 1154 110 110 GLN N N 120.288 0.400 1 1155 110 110 GLN NE2 N 112.770 0.400 1 1156 111 111 ILE H H 7.983 0.020 1 1157 111 111 ILE HA H 3.629 0.020 1 1158 111 111 ILE HB H 1.857 0.020 1 1159 111 111 ILE HD1 H 0.682 0.020 1 1160 111 111 ILE HG12 H 1.640 0.020 2 1161 111 111 ILE HG13 H 0.950 0.020 2 1162 111 111 ILE HG2 H 0.759 0.020 1 1163 111 111 ILE C C 177.373 0.400 1 1164 111 111 ILE CA C 64.793 0.400 1 1165 111 111 ILE CB C 37.758 0.400 1 1166 111 111 ILE CD1 C 13.927 0.400 1 1167 111 111 ILE CG1 C 28.673 0.400 1 1168 111 111 ILE CG2 C 17.128 0.400 1 1169 111 111 ILE N N 121.471 0.400 1 1170 112 112 VAL H H 8.121 0.020 1 1171 112 112 VAL HA H 3.339 0.020 1 1172 112 112 VAL HB H 1.977 0.020 1 1173 112 112 VAL HG1 H 0.818 0.020 2 1174 112 112 VAL HG2 H 0.748 0.020 2 1175 112 112 VAL C C 176.827 0.400 1 1176 112 112 VAL CA C 66.202 0.400 1 1177 112 112 VAL CB C 31.545 0.400 1 1178 112 112 VAL CG1 C 22.875 0.400 1 1179 112 112 VAL CG2 C 21.084 0.400 1 1180 112 112 VAL N N 119.944 0.400 1 1181 113 113 LYS H H 7.533 0.020 1 1182 113 113 LYS HA H 3.997 0.020 1 1183 113 113 LYS HB2 H 1.741 0.020 2 1184 113 113 LYS HB3 H 1.741 0.020 2 1185 113 113 LYS HD2 H 1.611 0.020 2 1186 113 113 LYS HD3 H 1.611 0.020 2 1187 113 113 LYS HE2 H 2.861 0.020 2 1188 113 113 LYS HE3 H 2.861 0.020 2 1189 113 113 LYS HG2 H 1.366 0.020 2 1190 113 113 LYS HG3 H 1.296 0.020 2 1191 113 113 LYS C C 177.798 0.400 1 1192 113 113 LYS CA C 58.345 0.400 1 1193 113 113 LYS CB C 32.125 0.400 1 1194 113 113 LYS CD C 28.679 0.400 1 1195 113 113 LYS CE C 41.740 0.400 1 1196 113 113 LYS CG C 24.409 0.400 1 1197 113 113 LYS N N 118.715 0.400 1 1198 114 114 LEU H H 7.499 0.020 1 1199 114 114 LEU HA H 3.993 0.020 1 1200 114 114 LEU HB2 H 1.748 0.020 2 1201 114 114 LEU HB3 H 1.469 0.020 2 1202 114 114 LEU HD1 H 0.775 0.020 2 1203 114 114 LEU HD2 H 0.724 0.020 2 1204 114 114 LEU HG H 1.640 0.020 1 1205 114 114 LEU C C 179.225 0.400 1 1206 114 114 LEU CA C 57.040 0.400 1 1207 114 114 LEU CB C 41.848 0.400 1 1208 114 114 LEU CD1 C 24.961 0.400 1 1209 114 114 LEU CD2 C 23.203 0.400 1 1210 114 114 LEU CG C 26.569 0.400 1 1211 114 114 LEU N N 119.141 0.400 1 1212 115 115 VAL H H 7.979 0.020 1 1213 115 115 VAL HA H 3.628 0.020 1 1214 115 115 VAL HB H 1.976 0.020 1 1215 115 115 VAL HG1 H 0.841 0.020 2 1216 115 115 VAL HG2 H 0.841 0.020 2 1217 115 115 VAL C C 177.953 0.400 1 1218 115 115 VAL CA C 65.071 0.400 1 1219 115 115 VAL CB C 31.378 0.400 1 1220 115 115 VAL CG1 C 22.086 0.400 1 1221 115 115 VAL N N 119.813 0.400 1 1222 116 116 GLU H H 8.481 0.020 1 1223 116 116 GLU HA H 3.891 0.020 1 1224 116 116 GLU HB2 H 1.931 0.020 2 1225 116 116 GLU HB3 H 2.009 0.020 2 1226 116 116 GLU HG2 H 2.270 0.020 2 1227 116 116 GLU HG3 H 2.270 0.020 2 1228 116 116 GLU C C 178.122 0.400 1 1229 116 116 GLU CA C 57.888 0.400 1 1230 116 116 GLU CB C 29.693 0.400 1 1231 116 116 GLU CG C 36.256 0.400 1 1232 116 116 GLU N N 121.490 0.400 1 1233 117 117 GLU H H 7.914 0.020 1 1234 117 117 GLU HA H 4.057 0.020 1 1235 117 117 GLU HB2 H 1.974 0.020 2 1236 117 117 GLU HB3 H 1.925 0.020 2 1237 117 117 GLU HG2 H 2.362 0.020 2 1238 117 117 GLU HG3 H 2.190 0.020 2 1239 117 117 GLU C C 176.181 0.400 1 1240 117 117 GLU CA C 56.928 0.400 1 1241 117 117 GLU CB C 29.525 0.400 1 1242 117 117 GLU CG C 36.269 0.400 1 1243 117 117 GLU N N 117.961 0.400 1 1244 118 118 ALA H H 7.577 0.020 1 1245 118 118 ALA HA H 4.245 0.020 1 1246 118 118 ALA HB H 1.341 0.020 1 1247 118 118 ALA C C 176.570 0.400 1 1248 118 118 ALA CA C 52.127 0.400 1 1249 118 118 ALA CB C 18.628 0.400 1 1250 118 118 ALA N N 123.204 0.400 1 1251 119 119 GLN H H 7.522 0.020 1 1252 119 119 GLN HA H 3.938 0.020 1 1253 119 119 GLN HB2 H 2.010 0.020 2 1254 119 119 GLN HB3 H 1.841 0.020 2 1255 119 119 GLN HE21 H 7.404 0.020 2 1256 119 119 GLN HE22 H 6.669 0.020 2 1257 119 119 GLN HG2 H 2.281 0.020 2 1258 119 119 GLN HG3 H 2.281 0.020 2 1259 119 119 GLN C C 180.560 0.400 1 1260 119 119 GLN CA C 57.337 0.400 1 1261 119 119 GLN CB C 29.890 0.400 1 1262 119 119 GLN CG C 34.190 0.400 1 1263 119 119 GLN N N 123.313 0.400 1 1264 119 119 GLN NE2 N 112.634 0.400 1 stop_ save_