data_16590 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; protein x ; _BMRB_accession_number 16590 _BMRB_flat_file_name bmr16590.str _Entry_type original _Submission_date 2009-10-28 _Accession_date 2009-10-28 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'protein x' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Petri Edward T. . 2 Celic Andjelka . . 3 Kennedy Scott D. . 4 Ehrlich Barbara E. . 5 Boggon Titus J. . 6 Hodsdon Michael E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 399 "13C chemical shifts" 157 "15N chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-24 update BMRB 'complete entry citation' 2010-05-06 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of the EF-hand domain of polycystin-2 suggests a mechanism for Ca2+-dependent regulation of polycystin-2 channel activity.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20439752 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Petri Edward T. . 2 Celic Andjelka . . 3 Kennedy Scott D. . 4 Ehrlich Barbara E. . 5 Boggon Titus J. . 6 Hodsdon Michael E. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 107 _Journal_issue 20 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9176 _Page_last 9181 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'EF-hand domain of polycystin-2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'EF-hand domain of polycystin-2' $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'EF-hand domain of polycystin-2' _Molecular_mass 9009.663 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 78 _Mol_residue_sequence ; NTVDDISESLRQGGGKLNFD ELRQDLKGKGHTDAEIEAIF TKYDQDGDQELTEHEHQQMR DDLEKEREDLDLDHSSLP ; loop_ _Residue_seq_code _Residue_label 1 ASN 2 THR 3 VAL 4 ASP 5 ASP 6 ILE 7 SER 8 GLU 9 SER 10 LEU 11 ARG 12 GLN 13 GLY 14 GLY 15 GLY 16 LYS 17 LEU 18 ASN 19 PHE 20 ASP 21 GLU 22 LEU 23 ARG 24 GLN 25 ASP 26 LEU 27 LYS 28 GLY 29 LYS 30 GLY 31 HIS 32 THR 33 ASP 34 ALA 35 GLU 36 ILE 37 GLU 38 ALA 39 ILE 40 PHE 41 THR 42 LYS 43 TYR 44 ASP 45 GLN 46 ASP 47 GLY 48 ASP 49 GLN 50 GLU 51 LEU 52 THR 53 GLU 54 HIS 55 GLU 56 HIS 57 GLN 58 GLN 59 MET 60 ARG 61 ASP 62 ASP 63 LEU 64 GLU 65 LYS 66 GLU 67 ARG 68 GLU 69 ASP 70 LEU 71 ASP 72 LEU 73 ASP 74 HIS 75 SER 76 SER 77 LEU 78 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 BMRB 16191 Polycystin-2_Polypeptide 98.72 123 100.00 100.00 2.37e-45 BMRB 17621 POLYCYSTIN-2 93.59 79 100.00 100.00 5.77e-42 BMRB 18268 EF-hand_domain_of_polycystin-2 100.00 78 100.00 100.00 2.17e-46 PDB 2KLD "Solution Structure Of The Calcium Binding Domain Of The C- Terminal Cytosolic Domain Of Polycystin-2" 98.72 123 100.00 100.00 2.37e-45 PDB 2KLE "Isic Refined Solution Structure Of The Calcium Binding Domain Of The C-Terminal Cytosolic Domain Of Polycystin-2" 98.72 123 100.00 100.00 2.37e-45 PDB 2KQ6 "The Structure Of The Ef-Hand Domain Of Polycystin-2 Suggests Mechanism For Ca2+-Dependent Regulation Of Polycystin-2 Cha Activi" 100.00 78 100.00 100.00 2.17e-46 PDB 2Y4Q "Solution Structure Of The Ef-hand Domain Of Human Polycystin 2" 93.59 79 100.00 100.00 5.77e-42 DBJ BAG56956 "unnamed protein product [Homo sapiens]" 100.00 294 100.00 100.00 3.97e-45 DBJ BAG57494 "unnamed protein product [Homo sapiens]" 100.00 386 100.00 100.00 1.56e-44 EMBL CAG31243 "hypothetical protein RCJMB04_4e2 [Gallus gallus]" 100.00 881 97.44 97.44 1.53e-41 EMBL CAI38797 "polycystic kidney disease 2 membrane protein [Bos taurus]" 100.00 970 100.00 100.00 4.06e-43 GB AAC16004 "autosomal dominant polycystic kidney disease type II protein [Homo sapiens]" 100.00 968 100.00 100.00 1.36e-43 GB AAC50520 "autosomal dominant polycystic kidney disease type II [Homo sapiens]" 100.00 968 100.00 100.00 1.24e-43 GB AAC50933 "polycystwin, partial [Homo sapiens]" 100.00 608 100.00 100.00 3.60e-44 GB AAI11455 "PKD2 protein, partial [synthetic construct]" 100.00 968 100.00 100.00 1.24e-43 GB AAI12262 "Polycystin 2 [Homo sapiens]" 100.00 968 100.00 100.00 1.16e-43 REF NP_000288 "polycystin-2 [Homo sapiens]" 100.00 968 100.00 100.00 1.24e-43 REF NP_001026311 "polycystin 2 [Gallus gallus]" 100.00 881 97.44 97.44 1.53e-41 REF NP_001039777 "polycystin-2 [Bos taurus]" 100.00 970 100.00 100.00 4.06e-43 REF NP_001232908 "polycystin-2 [Sus scrofa]" 100.00 970 97.44 98.72 2.26e-41 REF XP_001099242 "PREDICTED: polycystin-2 [Macaca mulatta]" 100.00 969 100.00 100.00 3.50e-43 SP Q13563 "RecName: Full=Polycystin-2; AltName: Full=Autosomal dominant polycystic kidney disease type II protein; AltName: Full=Polycysti" 100.00 968 100.00 100.00 1.24e-43 SP Q4GZT3 "RecName: Full=Polycystin-2; AltName: Full=Polycystic kidney disease 2 protein homolog; AltName: Full=Transient receptor potenti" 100.00 970 100.00 100.00 4.06e-43 TPG DAA28806 "TPA: polycystin-2 [Bos taurus]" 100.00 970 100.00 100.00 4.06e-43 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 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 $entity 'recombinant technology' . Escherichia coli . pET-28a+ stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-13C; U-15N]' D2O 5 % 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' PMSF 10 uM 'natural abundance' 'TRIS pH7.4' 2 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' Ca2+ 20 mM 'natural abundance' D2O 95 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM [U-15N] 'TRIS pH7.4' 2 mM 'natural abundance' Ca2+ 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' D2O 5 % 'natural abundance' PMSF 10 uM 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details 'room temperature, 5 mm, triple resonance (HCN) probe equipped with triple-axis (XYZ) pulsed magnetic field gradients' 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_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 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' 0.150 . M pH 7.4 . pH pressure 1 . atm temperature 303 . 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 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_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H NOESY' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCACB' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'EF-hand domain of polycystin-2' _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 ASN HA H 4.877 0.001 1 2 1 1 ASN HB2 H 2.898 0.000 2 3 1 1 ASN HB3 H 2.824 0.000 2 4 1 1 ASN CA C 53.159 0.002 1 5 1 1 ASN CB C 39.030 0.000 1 6 2 2 THR HA H 4.431 0.000 1 7 2 2 THR HB H 4.262 0.000 1 8 2 2 THR HG2 H 1.243 0.000 . 9 2 2 THR CA C 62.220 0.000 1 10 2 2 THR CB C 70.020 0.000 1 11 3 3 VAL H H 8.012 0.000 1 12 3 3 VAL HA H 4.151 0.000 1 13 3 3 VAL HB H 2.159 0.000 1 14 3 3 VAL HG2 H 0.941 0.004 2 15 3 3 VAL CA C 62.430 0.000 1 16 3 3 VAL CB C 32.720 0.000 1 17 3 3 VAL CG2 C 21.180 0.000 2 18 3 3 VAL N N 121.018 0.015 1 19 4 4 ASP H H 8.189 0.002 1 20 4 4 ASP HA H 4.567 0.012 1 21 4 4 ASP N N 122.636 0.022 1 22 5 5 ASP H H 8.217 0.001 1 23 5 5 ASP HB2 H 2.728 0.006 2 24 5 5 ASP HB3 H 2.613 0.001 2 25 5 5 ASP N N 120.910 0.021 1 26 6 6 ILE H H 8.184 0.001 1 27 6 6 ILE HA H 3.856 0.003 1 28 6 6 ILE HB H 1.853 0.000 1 29 6 6 ILE HD1 H 0.671 0.000 1 30 6 6 ILE HG12 H 1.702 0.000 2 31 6 6 ILE HG2 H 0.936 0.000 1 32 6 6 ILE CA C 61.660 0.000 1 33 6 6 ILE N N 120.869 0.054 1 34 7 7 SER H H 8.376 0.002 1 35 7 7 SER HA H 4.390 0.000 1 36 7 7 SER HB2 H 3.897 0.002 2 37 7 7 SER HB3 H 3.897 0.002 2 38 7 7 SER N N 119.433 0.013 1 39 8 8 GLU H H 8.132 0.001 1 40 8 8 GLU N N 121.682 0.011 1 41 9 9 SER H H 8.206 0.001 1 42 9 9 SER HA H 4.438 0.001 1 43 9 9 SER HB2 H 3.891 0.000 2 44 9 9 SER HB3 H 3.891 0.000 2 45 9 9 SER N N 115.936 0.005 1 46 10 10 LEU H H 7.877 0.002 1 47 10 10 LEU HA H 4.048 0.000 1 48 10 10 LEU HB2 H 1.809 0.000 2 49 10 10 LEU HB3 H 1.809 0.000 2 50 10 10 LEU HD1 H 0.779 0.000 . 51 10 10 LEU HD2 H 0.779 0.000 . 52 10 10 LEU N N 119.146 0.017 1 53 11 11 ARG HA H 4.272 0.000 1 54 13 13 GLY H H 8.241 0.003 1 55 13 13 GLY HA2 H 4.025 0.004 2 56 13 13 GLY HA3 H 4.025 0.004 2 57 13 13 GLY CA C 45.820 0.000 1 58 13 13 GLY N N 108.975 0.055 1 59 14 14 GLY H H 8.560 0.006 1 60 14 14 GLY HA2 H 4.154 0.002 2 61 14 14 GLY HA3 H 3.722 0.004 2 62 14 14 GLY CA C 45.390 0.000 1 63 14 14 GLY N N 107.936 0.016 1 64 15 15 GLY H H 8.439 0.002 1 65 15 15 GLY HA2 H 3.963 0.008 2 66 15 15 GLY HA3 H 3.963 0.008 2 67 15 15 GLY CA C 45.320 0.000 1 68 15 15 GLY N N 109.149 0.009 1 69 16 16 LYS H H 8.074 0.002 1 70 16 16 LYS HA H 4.578 0.000 1 71 16 16 LYS HB2 H 1.688 0.004 2 72 16 16 LYS HB3 H 1.688 0.004 2 73 16 16 LYS HE2 H 2.958 0.000 2 74 16 16 LYS HE3 H 2.958 0.000 2 75 16 16 LYS HG2 H 1.313 0.001 2 76 16 16 LYS HG3 H 1.313 0.001 2 77 16 16 LYS CA C 55.830 0.000 1 78 16 16 LYS CB C 34.140 0.000 1 79 16 16 LYS N N 120.125 0.029 1 80 17 17 LEU H H 8.501 0.002 1 81 17 17 LEU HA H 4.664 0.000 1 82 17 17 LEU HB2 H 1.465 0.003 2 83 17 17 LEU HB3 H 1.465 0.003 2 84 17 17 LEU HD1 H 0.602 0.001 . 85 17 17 LEU HD2 H 0.602 0.001 . 86 17 17 LEU HG H 1.477 0.000 1 87 17 17 LEU CA C 54.460 0.000 1 88 17 17 LEU CB C 44.280 0.000 1 89 17 17 LEU CD1 C 24.930 0.000 2 90 17 17 LEU CG C 27.100 0.000 1 91 17 17 LEU N N 123.164 0.017 1 92 18 18 ASN H H 8.686 0.004 1 93 18 18 ASN HA H 5.025 0.006 1 94 18 18 ASN HB2 H 3.213 0.002 2 95 18 18 ASN HB3 H 2.970 0.002 2 96 18 18 ASN HD21 H 7.537 0.002 2 97 18 18 ASN HD22 H 6.950 0.003 2 98 18 18 ASN CA C 51.698 0.002 1 99 18 18 ASN CB C 39.341 0.004 1 100 18 18 ASN N N 121.058 0.017 1 101 18 18 ASN ND2 N 111.885 0.027 1 102 19 19 PHE H H 8.659 0.002 1 103 19 19 PHE HA H 3.789 0.005 1 104 19 19 PHE HB2 H 2.779 0.004 2 105 19 19 PHE HB3 H 2.571 0.004 2 106 19 19 PHE HE1 H 6.643 0.007 3 107 19 19 PHE HE2 H 6.643 0.007 3 108 19 19 PHE CA C 61.089 0.003 1 109 19 19 PHE CB C 38.648 0.002 1 110 19 19 PHE CE1 C 139.048 0.172 3 111 19 19 PHE N N 120.349 0.014 1 112 20 20 ASP H H 8.227 0.001 1 113 20 20 ASP HA H 4.212 0.003 1 114 20 20 ASP HB2 H 2.698 0.005 2 115 20 20 ASP HB3 H 2.642 0.003 2 116 20 20 ASP CA C 57.810 0.000 1 117 20 20 ASP CB C 40.560 0.000 1 118 20 20 ASP N N 118.655 0.015 1 119 21 21 GLU H H 8.148 0.003 1 120 21 21 GLU HA H 4.019 0.001 1 121 21 21 GLU HB2 H 2.168 0.002 2 122 21 21 GLU HB3 H 2.014 0.002 2 123 21 21 GLU HG2 H 2.445 0.003 2 124 21 21 GLU HG3 H 2.248 0.000 2 125 21 21 GLU CA C 59.130 0.000 1 126 21 21 GLU CB C 30.130 0.000 1 127 21 21 GLU CG C 36.530 0.000 1 128 21 21 GLU N N 119.950 0.018 1 129 22 22 LEU H H 8.083 0.002 1 130 22 22 LEU HA H 4.141 0.002 1 131 22 22 LEU HB2 H 1.740 0.004 2 132 22 22 LEU HB3 H 1.626 0.000 2 133 22 22 LEU HD1 H 0.913 0.002 2 134 22 22 LEU HG H 1.615 0.002 1 135 22 22 LEU CA C 57.730 0.000 1 136 22 22 LEU CB C 41.740 0.000 1 137 22 22 LEU CD1 C 24.500 0.000 2 138 22 22 LEU N N 121.804 0.029 1 139 23 23 ARG H H 8.711 0.003 1 140 23 23 ARG HA H 3.754 0.003 1 141 23 23 ARG HB2 H 1.777 0.006 2 142 23 23 ARG HB3 H 1.499 0.008 2 143 23 23 ARG HD2 H 3.156 0.001 2 144 23 23 ARG HD3 H 3.156 0.001 2 145 23 23 ARG HE H 6.997 0.000 1 146 23 23 ARG HG2 H 1.541 0.000 2 147 23 23 ARG HG3 H 1.452 0.007 2 148 23 23 ARG CA C 60.250 0.000 1 149 23 23 ARG CB C 29.619 0.002 1 150 23 23 ARG CD C 43.530 0.000 1 151 23 23 ARG CG C 27.570 0.000 1 152 23 23 ARG N N 119.359 0.004 1 153 24 24 GLN H H 7.683 0.001 1 154 24 24 GLN HA H 3.982 0.003 1 155 24 24 GLN HB2 H 2.163 0.002 2 156 24 24 GLN HB3 H 2.163 0.002 2 157 24 24 GLN HE21 H 7.359 0.001 2 158 24 24 GLN HE22 H 6.898 0.002 2 159 24 24 GLN HG2 H 2.488 0.003 2 160 24 24 GLN CA C 58.900 0.000 1 161 24 24 GLN CB C 28.456 0.000 1 162 24 24 GLN CG C 33.741 0.002 1 163 24 24 GLN N N 116.475 0.012 1 164 24 24 GLN NE2 N 113.251 0.028 1 165 25 25 ASP H H 7.669 0.003 1 166 25 25 ASP HA H 4.445 0.001 1 167 25 25 ASP HB2 H 2.806 0.005 2 168 25 25 ASP HB3 H 2.806 0.005 2 169 25 25 ASP CA C 57.070 0.000 1 170 25 25 ASP CB C 42.010 0.000 1 171 25 25 ASP N N 120.032 0.016 1 172 26 26 LEU H H 8.486 0.002 1 173 26 26 LEU HA H 4.187 0.003 1 174 26 26 LEU HB2 H 1.776 0.005 2 175 26 26 LEU HB3 H 1.275 0.002 2 176 26 26 LEU HD1 H 0.712 0.000 2 177 26 26 LEU HD2 H 0.712 0.000 2 178 26 26 LEU HG H 1.881 0.000 1 179 26 26 LEU CA C 57.457 0.000 1 180 26 26 LEU CB C 41.755 0.016 1 181 26 26 LEU CD1 C 26.390 0.000 2 182 26 26 LEU CD2 C 22.284 0.012 2 183 26 26 LEU CG C 27.130 0.000 1 184 26 26 LEU N N 117.121 0.011 1 185 27 27 LYS H H 8.743 0.001 1 186 27 27 LYS HA H 4.368 0.003 1 187 27 27 LYS HB2 H 1.895 0.005 2 188 27 27 LYS HB3 H 1.895 0.005 2 189 27 27 LYS HD2 H 1.587 0.005 2 190 27 27 LYS HD3 H 1.587 0.005 2 191 27 27 LYS HE2 H 2.997 0.002 2 192 27 27 LYS HE3 H 2.997 0.002 2 193 27 27 LYS HG2 H 1.479 0.003 2 194 27 27 LYS HG3 H 1.479 0.003 2 195 27 27 LYS CA C 59.300 0.000 1 196 27 27 LYS CB C 31.441 0.005 1 197 27 27 LYS CD C 28.520 0.000 1 198 27 27 LYS CE C 41.480 0.000 1 199 27 27 LYS CG C 24.640 0.000 1 200 27 27 LYS N N 122.649 0.010 1 201 28 28 GLY H H 8.022 0.003 1 202 28 28 GLY HA2 H 4.065 0.003 2 203 28 28 GLY HA3 H 4.065 0.003 2 204 28 28 GLY CA C 46.380 0.000 1 205 28 28 GLY N N 108.371 0.013 1 206 29 29 LYS H H 7.449 0.002 1 207 29 29 LYS HA H 4.428 0.003 1 208 29 29 LYS HB2 H 2.276 0.003 2 209 29 29 LYS HB3 H 2.276 0.003 2 210 29 29 LYS HD2 H 1.863 0.003 2 211 29 29 LYS HD3 H 1.863 0.003 2 212 29 29 LYS HE2 H 3.003 0.001 2 213 29 29 LYS HE3 H 3.003 0.001 2 214 29 29 LYS HG2 H 1.609 0.001 2 215 29 29 LYS HG3 H 1.500 0.002 2 216 29 29 LYS CA C 55.930 0.000 1 217 29 29 LYS CB C 33.430 0.000 1 218 29 29 LYS CE C 42.300 0.000 1 219 29 29 LYS CG C 25.670 0.000 1 220 29 29 LYS N N 118.743 0.028 1 221 30 30 GLY H H 7.846 0.002 1 222 30 30 GLY HA2 H 4.164 0.001 2 223 30 30 GLY HA3 H 3.705 0.001 2 224 30 30 GLY CA C 45.560 0.000 1 225 30 30 GLY N N 106.426 0.011 1 226 31 31 HIS H H 7.561 0.002 1 227 31 31 HIS HA H 4.810 0.013 1 228 31 31 HIS HB2 H 3.063 0.002 2 229 31 31 HIS HB3 H 2.647 0.003 2 230 31 31 HIS HD2 H 7.076 0.001 1 231 31 31 HIS HE1 H 7.033 0.003 1 232 31 31 HIS CA C 55.990 0.000 1 233 31 31 HIS CB C 30.240 0.000 1 234 31 31 HIS CD2 C 131.980 0.131 1 235 31 31 HIS N N 119.059 0.022 1 236 32 32 THR H H 8.824 0.002 1 237 32 32 THR HA H 4.479 0.003 1 238 32 32 THR HB H 4.754 0.000 1 239 32 32 THR HG2 H 1.386 0.001 . 240 32 32 THR CA C 60.720 0.000 1 241 32 32 THR CB C 71.150 0.000 1 242 32 32 THR CG2 C 21.960 0.000 1 243 32 32 THR N N 113.697 0.009 1 244 33 33 ASP H H 8.887 0.001 1 245 33 33 ASP HA H 4.384 0.006 1 246 33 33 ASP HB2 H 2.759 0.002 2 247 33 33 ASP HB3 H 2.651 0.001 2 248 33 33 ASP CA C 58.353 0.000 1 249 33 33 ASP CB C 40.190 0.000 1 250 33 33 ASP N N 120.915 0.004 1 251 34 34 ALA H H 8.469 0.004 1 252 34 34 ALA HA H 4.199 0.001 1 253 34 34 ALA HB H 1.441 0.002 1 254 34 34 ALA CA C 55.310 0.000 1 255 34 34 ALA CB C 18.210 0.000 1 256 34 34 ALA N N 121.261 0.015 1 257 35 35 GLU H H 7.800 0.002 1 258 35 35 GLU HA H 4.056 0.002 1 259 35 35 GLU HB2 H 2.054 0.005 2 260 35 35 GLU HB3 H 2.054 0.005 2 261 35 35 GLU HG2 H 2.501 0.013 2 262 35 35 GLU HG3 H 2.398 0.003 2 263 35 35 GLU CA C 59.080 0.000 1 264 35 35 GLU CB C 30.110 0.000 1 265 35 35 GLU N N 119.865 0.014 1 266 36 36 ILE H H 8.383 0.001 1 267 36 36 ILE HA H 3.402 0.005 1 268 36 36 ILE HB H 1.953 0.004 1 269 36 36 ILE HD1 H 0.784 0.000 1 270 36 36 ILE HG12 H 1.874 0.000 2 271 36 36 ILE HG13 H 0.725 0.000 2 272 36 36 ILE HG2 H 0.638 0.006 1 273 36 36 ILE CA C 65.840 0.000 1 274 36 36 ILE CB C 38.018 0.003 1 275 36 36 ILE CD1 C 14.831 0.001 1 276 36 36 ILE CG1 C 29.631 0.002 1 277 36 36 ILE CG2 C 17.500 0.000 1 278 36 36 ILE N N 120.572 0.017 1 279 37 37 GLU H H 8.209 0.003 1 280 37 37 GLU HA H 4.051 0.000 1 281 37 37 GLU HB2 H 2.124 0.002 2 282 37 37 GLU HB3 H 2.124 0.002 2 283 37 37 GLU HG2 H 2.392 0.005 2 284 37 37 GLU HG3 H 2.255 0.004 2 285 37 37 GLU CA C 59.920 0.000 1 286 37 37 GLU CB C 29.460 0.000 1 287 37 37 GLU CG C 36.310 0.000 1 288 37 37 GLU N N 119.147 0.012 1 289 38 38 ALA H H 7.630 0.001 1 290 38 38 ALA HA H 4.184 0.004 1 291 38 38 ALA HB H 1.541 0.001 1 292 38 38 ALA CA C 55.180 0.000 1 293 38 38 ALA CB C 18.050 0.000 1 294 38 38 ALA N N 121.299 0.022 1 295 39 39 ILE H H 8.260 0.003 1 296 39 39 ILE HA H 3.804 0.003 1 297 39 39 ILE HB H 1.920 0.006 1 298 39 39 ILE HD1 H 0.617 0.002 1 299 39 39 ILE HG12 H 1.129 0.004 2 300 39 39 ILE HG13 H 1.852 0.000 2 301 39 39 ILE HG2 H 1.009 0.002 1 302 39 39 ILE CA C 65.358 0.003 1 303 39 39 ILE CB C 38.479 0.001 1 304 39 39 ILE CD1 C 13.650 0.000 1 305 39 39 ILE CG1 C 30.140 0.000 1 306 39 39 ILE CG2 C 17.980 0.000 1 307 39 39 ILE N N 121.421 0.099 1 308 40 40 PHE H H 8.608 0.002 1 309 40 40 PHE HA H 4.056 0.001 1 310 40 40 PHE HB2 H 3.243 0.008 2 311 40 40 PHE HB3 H 3.179 0.006 2 312 40 40 PHE HD1 H 6.986 0.002 3 313 40 40 PHE HE1 H 7.048 0.003 3 314 40 40 PHE HE2 H 7.048 0.003 3 315 40 40 PHE CA C 61.601 0.000 1 316 40 40 PHE CB C 38.890 0.000 1 317 40 40 PHE CD1 C 136.728 0.000 3 318 40 40 PHE CE1 C 138.885 0.015 3 319 40 40 PHE N N 120.367 0.010 1 320 41 41 THR H H 8.085 0.001 1 321 41 41 THR HA H 3.992 0.002 1 322 41 41 THR HB H 4.239 0.001 1 323 41 41 THR HG2 H 1.321 0.003 . 324 41 41 THR CA C 65.950 0.000 1 325 41 41 THR CB C 69.310 0.000 1 326 41 41 THR CG2 C 21.800 0.000 1 327 41 41 THR N N 111.236 0.021 1 328 42 42 LYS H H 7.652 0.002 1 329 42 42 LYS HA H 3.859 0.002 1 330 42 42 LYS HB2 H 1.696 0.004 2 331 42 42 LYS HB3 H 1.696 0.004 2 332 42 42 LYS HD2 H 1.450 0.002 2 333 42 42 LYS HD3 H 1.450 0.002 2 334 42 42 LYS HE2 H 2.783 0.001 2 335 42 42 LYS HE3 H 2.783 0.001 2 336 42 42 LYS HG2 H 1.020 0.002 2 337 42 42 LYS HG3 H 0.357 0.004 2 338 42 42 LYS CA C 58.880 0.000 1 339 42 42 LYS CB C 32.810 0.000 1 340 42 42 LYS CD C 29.460 0.000 1 341 42 42 LYS CE C 42.206 0.014 1 342 42 42 LYS CG C 24.600 0.000 1 343 42 42 LYS N N 121.073 0.028 1 344 43 43 TYR H H 7.534 0.003 1 345 43 43 TYR HA H 4.380 0.005 1 346 43 43 TYR HB2 H 3.210 0.001 2 347 43 43 TYR HB3 H 2.467 0.003 2 348 43 43 TYR HD1 H 7.430 0.004 3 349 43 43 TYR HE1 H 6.730 0.003 3 350 43 43 TYR HE2 H 6.730 0.003 3 351 43 43 TYR CA C 60.370 0.000 1 352 43 43 TYR CB C 38.510 0.000 1 353 43 43 TYR CD1 C 141.572 0.034 3 354 43 43 TYR CE1 C 125.489 0.016 3 355 43 43 TYR N N 113.687 0.020 1 356 44 44 ASP H H 7.793 0.002 1 357 44 44 ASP HA H 4.838 0.001 1 358 44 44 ASP HB2 H 2.738 0.005 2 359 44 44 ASP HB3 H 2.023 0.003 2 360 44 44 ASP CA C 53.140 0.000 1 361 44 44 ASP CB C 39.230 0.000 1 362 44 44 ASP N N 120.907 0.011 1 363 45 45 GLN H H 8.120 0.002 1 364 45 45 GLN HA H 4.023 0.001 1 365 45 45 GLN HB2 H 2.212 0.001 2 366 45 45 GLN HB3 H 2.123 0.001 2 367 45 45 GLN HE21 H 7.674 0.001 2 368 45 45 GLN HE22 H 6.911 0.002 2 369 45 45 GLN HG2 H 2.528 0.003 2 370 45 45 GLN HG3 H 2.450 0.002 2 371 45 45 GLN CA C 58.900 0.000 1 372 45 45 GLN CB C 28.760 0.000 1 373 45 45 GLN CG C 34.240 0.000 1 374 45 45 GLN N N 124.212 0.019 1 375 45 45 GLN NE2 N 112.251 0.020 1 376 46 46 ASP H H 8.192 0.002 1 377 46 46 ASP HA H 4.625 0.001 1 378 46 46 ASP HB2 H 3.015 0.001 2 379 46 46 ASP HB3 H 2.650 0.003 2 380 46 46 ASP CA C 52.760 0.000 1 381 46 46 ASP CB C 39.580 0.000 1 382 46 46 ASP N N 114.730 0.018 1 383 47 47 GLY H H 7.568 0.004 1 384 47 47 GLY HA2 H 3.889 0.005 2 385 47 47 GLY HA3 H 3.889 0.005 2 386 47 47 GLY CA C 47.340 0.000 1 387 47 47 GLY N N 108.379 0.007 1 388 48 48 ASP H H 8.098 0.002 1 389 48 48 ASP HA H 4.584 0.000 1 390 48 48 ASP HB2 H 3.041 0.002 2 391 48 48 ASP HB3 H 2.434 0.001 2 392 48 48 ASP CA C 53.310 0.000 1 393 48 48 ASP CB C 40.280 0.000 1 394 48 48 ASP N N 119.996 0.020 1 395 49 49 GLN H H 7.990 0.002 1 396 49 49 GLN HA H 4.819 0.002 1 397 49 49 GLN HB2 H 1.851 0.002 2 398 49 49 GLN HB3 H 1.791 0.006 2 399 49 49 GLN HE21 H 7.494 0.001 2 400 49 49 GLN HE22 H 6.671 0.001 2 401 49 49 GLN HG2 H 2.155 0.000 2 402 49 49 GLN HG3 H 2.050 0.002 2 403 49 49 GLN CA C 54.990 0.000 1 404 49 49 GLN N N 117.246 0.022 1 405 49 49 GLN NE2 N 112.700 0.017 1 406 50 50 GLU H H 9.058 0.002 1 407 50 50 GLU HA H 4.058 0.004 1 408 50 50 GLU HB2 H 2.085 0.001 2 409 50 50 GLU HB3 H 2.032 0.000 2 410 50 50 GLU HG2 H 2.279 0.000 2 411 50 50 GLU HG3 H 2.279 0.000 2 412 50 50 GLU N N 120.726 0.009 1 413 51 51 LEU H H 9.324 0.002 1 414 51 51 LEU HA H 5.474 0.004 1 415 51 51 LEU HB2 H 1.733 0.004 2 416 51 51 LEU HB3 H 1.454 0.000 2 417 51 51 LEU HD1 H 0.736 0.005 2 418 51 51 LEU HD2 H 0.586 0.003 2 419 51 51 LEU CA C 53.209 0.001 1 420 51 51 LEU CB C 42.561 0.003 1 421 51 51 LEU CD2 C 23.630 0.000 2 422 51 51 LEU N N 125.773 0.039 1 423 52 52 THR H H 9.177 0.004 1 424 52 52 THR HA H 4.495 0.003 1 425 52 52 THR HB H 4.730 0.000 1 426 52 52 THR HG1 H 5.485 0.003 1 427 52 52 THR HG2 H 1.421 0.003 . 428 52 52 THR CA C 60.689 0.001 1 429 52 52 THR N N 115.402 0.010 1 430 53 53 GLU H H 7.719 0.002 1 431 53 53 GLU HA H 4.187 0.001 1 432 53 53 GLU HB2 H 2.292 0.007 2 433 53 53 GLU HB3 H 2.292 0.007 2 434 53 53 GLU HG2 H 2.494 0.006 2 435 53 53 GLU HG3 H 2.403 0.004 2 436 53 53 GLU N N 120.761 0.032 1 437 54 54 HIS H H 8.834 0.002 1 438 54 54 HIS HA H 4.151 0.004 1 439 54 54 HIS HB2 H 3.204 0.003 2 440 54 54 HIS HB3 H 3.001 0.003 2 441 54 54 HIS HE1 H 6.754 0.000 1 442 54 54 HIS CA C 58.530 0.000 1 443 54 54 HIS CB C 33.580 0.000 1 444 54 54 HIS N N 117.809 0.006 1 445 55 55 GLU H H 7.650 0.002 1 446 55 55 GLU HA H 3.981 0.001 1 447 55 55 GLU HB2 H 2.228 0.002 2 448 55 55 GLU HB3 H 2.228 0.002 2 449 55 55 GLU HG2 H 2.428 0.025 2 450 55 55 GLU HG3 H 2.206 0.000 2 451 55 55 GLU N N 118.308 0.022 1 452 56 56 HIS H H 8.750 0.001 1 453 56 56 HIS HB2 H 3.162 0.000 2 454 56 56 HIS HB3 H 2.908 0.000 2 455 56 56 HIS N N 118.890 0.024 1 456 57 57 GLN H H 8.279 0.001 1 457 57 57 GLN HA H 3.740 0.003 1 458 57 57 GLN HB2 H 2.139 0.005 2 459 57 57 GLN HB3 H 2.139 0.005 2 460 57 57 GLN HE21 H 7.725 0.003 2 461 57 57 GLN HE22 H 6.788 0.002 2 462 57 57 GLN HG2 H 2.390 0.007 2 463 57 57 GLN HG3 H 2.237 0.001 2 464 57 57 GLN CA C 58.594 0.000 1 465 57 57 GLN N N 119.262 0.021 1 466 57 57 GLN NE2 N 114.417 0.017 1 467 58 58 GLN H H 8.224 0.001 1 468 58 58 GLN HA H 3.705 0.000 1 469 58 58 GLN N N 119.338 0.012 1 470 59 59 MET H H 7.469 0.002 1 471 59 59 MET HA H 4.135 0.001 1 472 59 59 MET HB2 H 2.233 0.001 2 473 59 59 MET HB3 H 2.233 0.001 2 474 59 59 MET HE H 1.258 0.004 . 475 59 59 MET HG2 H 2.005 0.002 2 476 59 59 MET HG3 H 2.005 0.002 2 477 59 59 MET N N 119.446 0.013 1 478 60 60 ARG H H 8.195 0.001 1 479 60 60 ARG HA H 3.729 0.003 1 480 60 60 ARG HB2 H 1.737 0.002 2 481 60 60 ARG HB3 H 1.737 0.002 2 482 60 60 ARG HD2 H 2.981 0.003 2 483 60 60 ARG HD3 H 2.981 0.003 2 484 60 60 ARG HE H 7.465 0.000 1 485 60 60 ARG HG2 H 1.546 0.001 2 486 60 60 ARG CA C 59.512 0.000 1 487 60 60 ARG CD C 43.280 0.000 1 488 60 60 ARG N N 118.053 0.011 1 489 61 61 ASP H H 8.309 0.001 1 490 61 61 ASP HA H 4.346 0.005 1 491 61 61 ASP HB2 H 2.758 0.004 2 492 61 61 ASP HB3 H 2.653 0.003 2 493 61 61 ASP CA C 56.980 0.000 1 494 61 61 ASP N N 119.754 0.021 1 495 62 62 ASP H H 7.990 0.002 1 496 62 62 ASP HA H 4.492 0.006 1 497 62 62 ASP HB2 H 2.937 0.003 2 498 62 62 ASP HB3 H 2.703 0.004 2 499 62 62 ASP CA C 56.550 0.000 1 500 62 62 ASP CB C 40.230 0.000 1 501 62 62 ASP N N 120.242 0.020 1 502 63 63 LEU H H 8.281 0.002 1 503 63 63 LEU HA H 4.179 0.004 1 504 63 63 LEU HB2 H 1.793 0.003 2 505 63 63 LEU HB3 H 1.537 0.000 2 506 63 63 LEU HD1 H 0.796 0.000 2 507 63 63 LEU HD2 H 0.798 0.006 2 508 63 63 LEU HG H 1.538 0.002 1 509 63 63 LEU CA C 57.280 0.000 1 510 63 63 LEU CB C 41.870 0.000 1 511 63 63 LEU CD1 C 25.380 0.000 2 512 63 63 LEU CD2 C 23.630 0.000 2 513 63 63 LEU N N 119.970 0.031 1 514 64 64 GLU H H 7.985 0.001 1 515 64 64 GLU HA H 4.215 0.005 1 516 64 64 GLU HB2 H 2.111 0.002 2 517 64 64 GLU HB3 H 2.111 0.002 2 518 64 64 GLU HG2 H 2.363 0.007 2 519 64 64 GLU HG3 H 2.308 0.000 2 520 64 64 GLU CA C 57.830 0.000 1 521 64 64 GLU CB C 29.730 0.000 1 522 64 64 GLU N N 119.030 0.005 1 523 65 65 LYS H H 7.711 0.003 1 524 65 65 LYS HA H 4.234 0.005 1 525 65 65 LYS HB2 H 1.933 0.002 2 526 65 65 LYS HB3 H 1.933 0.002 2 527 65 65 LYS HD2 H 1.558 0.004 2 528 65 65 LYS HD3 H 1.558 0.004 2 529 65 65 LYS HE2 H 3.034 0.004 2 530 65 65 LYS HE3 H 3.034 0.004 2 531 65 65 LYS CA C 57.680 0.000 1 532 65 65 LYS CB C 32.690 0.000 1 533 65 65 LYS N N 119.999 0.012 1 534 66 66 GLU H H 8.105 0.003 1 535 66 66 GLU HA H 4.254 0.001 1 536 66 66 GLU HB2 H 2.138 0.003 2 537 66 66 GLU HB3 H 2.032 0.003 2 538 66 66 GLU HG2 H 2.418 0.000 2 539 66 66 GLU HG3 H 2.292 0.002 2 540 66 66 GLU CA C 57.280 0.000 1 541 66 66 GLU CB C 29.920 0.000 1 542 66 66 GLU N N 120.011 0.021 1 543 67 67 ARG H H 8.027 0.004 1 544 67 67 ARG HA H 4.273 0.001 1 545 67 67 ARG HB2 H 1.954 0.000 2 546 67 67 ARG HB3 H 1.853 0.000 2 547 67 67 ARG HD2 H 3.229 0.000 2 548 67 67 ARG HD3 H 3.229 0.000 2 549 67 67 ARG HG2 H 1.718 0.001 2 550 67 67 ARG HG3 H 1.645 0.000 2 551 67 67 ARG CA C 56.730 0.000 1 552 67 67 ARG CB C 30.800 0.000 1 553 67 67 ARG CD C 43.280 0.000 1 554 67 67 ARG CG C 27.220 0.000 1 555 67 67 ARG N N 120.603 0.023 1 556 68 68 GLU H H 8.363 0.001 1 557 68 68 GLU HA H 4.279 0.009 1 558 68 68 GLU HB2 H 2.066 0.002 2 559 68 68 GLU HB3 H 1.978 0.002 2 560 68 68 GLU HG2 H 2.291 0.004 2 561 68 68 GLU CA C 57.030 0.000 1 562 68 68 GLU CB C 30.380 0.000 1 563 68 68 GLU N N 121.566 0.026 1 564 69 69 ASP H H 8.343 0.005 1 565 69 69 ASP HA H 4.617 0.003 1 566 69 69 ASP HB2 H 2.740 0.002 2 567 69 69 ASP HB3 H 2.652 0.002 2 568 69 69 ASP CA C 54.490 0.000 1 569 69 69 ASP CB C 40.870 0.000 1 570 69 69 ASP N N 120.771 0.034 1 571 70 70 LEU H H 8.018 0.002 1 572 70 70 LEU HA H 4.314 0.005 1 573 70 70 LEU HB2 H 1.665 0.005 2 574 70 70 LEU HB3 H 1.665 0.005 2 575 70 70 LEU HD1 H 0.930 0.000 2 576 70 70 LEU HD2 H 0.871 0.007 2 577 70 70 LEU CA C 55.440 0.000 1 578 70 70 LEU CB C 42.480 0.000 1 579 70 70 LEU N N 122.076 0.011 1 580 71 71 ASP H H 8.298 0.003 1 581 71 71 ASP HA H 4.627 0.006 1 582 71 71 ASP HB2 H 2.764 0.001 2 583 71 71 ASP HB3 H 2.616 0.002 2 584 71 71 ASP CA C 54.220 0.000 1 585 71 71 ASP CB C 40.820 0.000 1 586 71 71 ASP N N 120.922 0.010 1 587 72 72 LEU H H 8.061 0.002 1 588 72 72 LEU HA H 4.276 0.001 1 589 72 72 LEU HB2 H 1.611 0.005 2 590 72 72 LEU HB3 H 1.611 0.005 2 591 72 72 LEU HD1 H 0.928 0.000 2 592 72 72 LEU HD2 H 0.869 0.009 2 593 72 72 LEU CA C 55.510 0.000 1 594 72 72 LEU CB C 42.310 0.000 1 595 72 72 LEU N N 122.325 0.016 1 596 73 73 ASP H H 8.267 0.002 1 597 73 73 ASP HA H 4.584 0.000 1 598 73 73 ASP HB3 H 2.656 0.003 2 599 73 73 ASP CA C 54.400 0.000 1 600 73 73 ASP CB C 41.100 0.000 1 601 73 73 ASP N N 120.233 0.016 1 602 74 74 HIS H H 7.753 0.002 1 603 74 74 HIS HA H 4.441 0.002 1 604 74 74 HIS HB2 H 3.212 0.000 2 605 74 74 HIS HB3 H 3.080 0.001 2 606 74 74 HIS CA C 57.120 0.000 1 607 74 74 HIS CB C 30.620 0.000 1 608 74 74 HIS N N 123.504 0.023 1 609 76 76 SER HA H 4.508 0.000 1 610 76 76 SER HB2 H 3.893 0.000 2 611 76 76 SER HB3 H 3.893 0.000 2 612 76 76 SER CA C 58.360 0.000 1 613 76 76 SER CB C 63.990 0.000 1 614 77 77 LEU H H 8.070 0.002 1 615 77 77 LEU HA H 4.621 0.036 1 616 77 77 LEU HB2 H 1.626 0.004 2 617 77 77 LEU HB3 H 1.626 0.004 2 618 77 77 LEU HD1 H 0.942 0.000 . 619 77 77 LEU HD2 H 0.942 0.000 . 620 77 77 LEU CA C 52.980 0.000 1 621 77 77 LEU CB C 41.650 0.000 1 622 77 77 LEU N N 125.538 0.023 1 623 78 78 PRO HA H 4.241 0.004 1 624 78 78 PRO HB2 H 2.231 0.003 2 625 78 78 PRO HB3 H 1.909 0.001 2 626 78 78 PRO HD2 H 3.798 0.004 2 627 78 78 PRO HD3 H 3.643 0.005 2 628 78 78 PRO HG2 H 1.997 0.003 2 629 78 78 PRO CA C 64.811 0.031 1 630 78 78 PRO CB C 32.039 0.035 1 631 78 78 PRO CD C 50.260 0.036 1 632 78 78 PRO CG C 27.265 0.025 1 stop_ save_