data_18268 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Unliganded (apo) C-terminal EF-hand domain from human polycystin-2 ; _BMRB_accession_number 18268 _BMRB_flat_file_name bmr18268.str _Entry_type original _Submission_date 2012-02-15 _Accession_date 2012-02-15 _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 Petri Edward T. . 2 Celic Andjelka S. . 3 Ehrlich Barbara E. . 4 Boggon Titus J. . 5 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" 159 "13C chemical shifts" 145 "15N chemical shifts" 72 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-06-14 update BMRB 'update entry citation' 2012-05-08 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16590 'EF-hand domain of polycystin-2' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Calcium-induced Conformational Changes in C-terminal Tail of Polycystin-2 Are Necessary for Channel Gating.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22474326 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Celic Andjelka S. . 2 Petri Edward T. . 3 Benbow Jennifer . . 4 Hodsdon Michael E. . 5 Ehrlich Barbara E. . 6 Boggon Titus J. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 287 _Journal_issue 21 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 17232 _Page_last 17240 _Year 2012 _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 $EF-hand_domain_of_polycystin-2 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_EF-hand_domain_of_polycystin-2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common EF-hand_domain_of_polycystin-2 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 78 _Mol_residue_sequence ; NTVDDISESLRQGGGKLNFD ELRQDLKGKGHTDAEIEAIF TKYDQDGDQELTEHEHQQMR DDLEKEREDLDLDHSSLP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ASN 2 2 THR 3 3 VAL 4 4 ASP 5 5 ASP 6 6 ILE 7 7 SER 8 8 GLU 9 9 SER 10 10 LEU 11 11 ARG 12 12 GLN 13 13 GLY 14 14 GLY 15 15 GLY 16 16 LYS 17 17 LEU 18 18 ASN 19 19 PHE 20 20 ASP 21 21 GLU 22 22 LEU 23 23 ARG 24 24 GLN 25 25 ASP 26 26 LEU 27 27 LYS 28 28 GLY 29 29 LYS 30 30 GLY 31 31 HIS 32 32 THR 33 33 ASP 34 34 ALA 35 35 GLU 36 36 ILE 37 37 GLU 38 38 ALA 39 39 ILE 40 40 PHE 41 41 THR 42 42 LYS 43 43 TYR 44 44 ASP 45 45 GLN 46 46 ASP 47 47 GLY 48 48 ASP 49 49 GLN 50 50 GLU 51 51 LEU 52 52 THR 53 53 GLU 54 54 HIS 55 55 GLU 56 56 HIS 57 57 GLN 58 58 GLN 59 59 MET 60 60 ARG 61 61 ASP 62 62 ASP 63 63 LEU 64 64 GLU 65 65 LYS 66 66 GLU 67 67 ARG 68 68 GLU 69 69 ASP 70 70 LEU 71 71 ASP 72 72 LEU 73 73 ASP 74 74 HIS 75 75 SER 76 76 SER 77 77 LEU 78 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 16590 "EF-hand domain of polycystin-2" 100.00 78 100.00 100.00 2.17e-46 BMRB 17621 POLYCYSTIN-2 93.59 79 100.00 100.00 5.77e-42 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 $EF-hand_domain_of_polycystin-2 Humans 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 $EF-hand_domain_of_polycystin-2 'recombinant technology' . Escherichia coli . pET-28(a+) 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 $EF-hand_domain_of_polycystin-2 1.0 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ 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_VNMR _Saveframe_category software _Name VNMR _Version 6.2c loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N 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' 0.15 . M pH 7.4 . pH pressure 1 . atm temperature 298 . 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_ _Experiment_label '3D HNCACB' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $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 CA C 53.47 . 1 2 1 1 ASN CB C 39.01 . 1 3 2 2 THR H H 8.136 . 1 4 2 2 THR CA C 62.07 . 1 5 2 2 THR CB C 69.93 . 1 6 2 2 THR N N 114.3 . 1 7 3 3 VAL H H 8.125 . 1 8 3 3 VAL CA C 62.86 . 1 9 3 3 VAL CB C 32.67 . 1 10 3 3 VAL N N 121.2 . 1 11 4 4 ASP H H 8.23 . 1 12 4 4 ASP HA H 4.567 . 1 13 4 4 ASP CA C 54.92 . 1 14 4 4 ASP CB C 41.28 . 1 15 4 4 ASP N N 123.1 . 1 16 5 5 ASP H H 8.176 . 1 17 5 5 ASP HA H 4.569 . 1 18 5 5 ASP CA C 54.92 . 1 19 5 5 ASP CB C 41.3 . 1 20 5 5 ASP N N 120.6 . 1 21 6 6 ILE H H 8.126 . 1 22 6 6 ILE HA H 4.069 . 1 23 6 6 ILE CA C 62.38 . 1 24 6 6 ILE CB C 38.44 . 1 25 6 6 ILE N N 121.1 . 1 26 7 7 SER H H 8.315 . 1 27 7 7 SER HA H 4.233 . 1 28 7 7 SER HB2 H 3.928 . 1 29 7 7 SER HB3 H 3.928 . 1 30 7 7 SER CA C 60.23 . 1 31 7 7 SER CB C 63.3 . 1 32 7 7 SER N N 118.3 . 1 33 8 8 GLU H H 8.294 . 1 34 8 8 GLU HA H 4.194 . 1 35 8 8 GLU CA C 58.13 . 1 36 8 8 GLU CB C 29.8 . 1 37 8 8 GLU N N 122.5 . 1 38 9 9 SER H H 8.101 . 1 39 9 9 SER HA H 4.283 . 1 40 9 9 SER HB2 H 3.897 . 1 41 9 9 SER HB3 H 3.897 . 1 42 9 9 SER CA C 60.07 . 1 43 9 9 SER CB C 63.29 . 1 44 9 9 SER N N 115.5 . 1 45 10 10 LEU H H 7.943 . 1 46 10 10 LEU HA H 4.229 . 1 47 10 10 LEU CA C 56.05 . 1 48 10 10 LEU CB C 42.07 . 1 49 10 10 LEU N N 122.4 . 1 50 11 11 ARG H H 7.959 . 1 51 11 11 ARG HA H 4.228 . 1 52 11 11 ARG CA C 57.13 . 1 53 11 11 ARG CB C 30.71 . 1 54 11 11 ARG N N 120.2 . 1 55 12 12 GLN H H 8.201 . 1 56 12 12 GLN HA H 4.281 . 1 57 12 12 GLN CA C 56.39 . 1 58 12 12 GLN CB C 29.26 . 1 59 12 12 GLN N N 119.8 . 1 60 13 13 GLY H H 8.271 . 1 61 13 13 GLY HA2 H 3.969 . 1 62 13 13 GLY HA3 H 3.969 . 1 63 13 13 GLY CA C 45.56 . 1 64 13 13 GLY N N 109.1 . 1 65 14 14 GLY H H 8.228 . 1 66 14 14 GLY HA2 H 3.974 . 1 67 14 14 GLY HA3 H 3.974 . 1 68 14 14 GLY CA C 45.49 . 1 69 14 14 GLY N N 108.5 . 1 70 15 15 GLY H H 8.303 . 1 71 15 15 GLY HA2 H 3.945 . 1 72 15 15 GLY HA3 H 3.945 . 1 73 15 15 GLY CA C 45.24 . 1 74 15 15 GLY N N 108.5 . 1 75 16 16 LYS H H 8.057 . 1 76 16 16 LYS HA H 4.305 . 1 77 16 16 LYS CA C 56.07 . 1 78 16 16 LYS CB C 33.20 . 1 79 16 16 LYS N N 120.5 . 1 80 17 17 LEU H H 8.108 . 1 81 17 17 LEU HA H 4.224 . 1 82 17 17 LEU CA C 54.89 . 1 83 17 17 LEU CB C 42.67 . 1 84 17 17 LEU N N 123.1 . 1 85 18 18 ASN H H 8.454 . 1 86 18 18 ASN HA H 4.941 . 1 87 18 18 ASN HB2 H 2.911 . 1 88 18 18 ASN HB3 H 2.735 . 1 89 18 18 ASN CA C 52.23 . 1 90 18 18 ASN CB C 38.62 . 1 91 18 18 ASN N N 120.5 . 1 92 19 19 PHE H H 8.405 . 1 93 19 19 PHE HA H 4.097 . 1 94 19 19 PHE HB2 H 2.891 . 1 95 19 19 PHE HB3 H 2.891 . 1 96 19 19 PHE CA C 60.69 . 1 97 19 19 PHE CB C 38.65 . 1 98 19 19 PHE N N 122.5 . 1 99 20 20 ASP H H 8.269 . 1 100 20 20 ASP HA H 4.441 . 1 101 20 20 ASP CA C 57.38 . 1 102 20 20 ASP CB C 40.55 . 1 103 20 20 ASP N N 119.6 . 1 104 21 21 GLU H H 7.912 . 1 105 21 21 GLU HA H 4.053 . 1 106 21 21 GLU CA C 58.71 . 1 107 21 21 GLU CB C 29.98 . 1 108 21 21 GLU N N 120.5 . 1 109 22 22 LEU H H 8.076 . 1 110 22 22 LEU HA H 4.221 . 1 111 22 22 LEU CA C 57.4 . 1 112 22 22 LEU CB C 42.08 . 1 113 22 22 LEU N N 121.2 . 1 114 23 23 ARG H H 8.5 . 1 115 23 23 ARG HA H 3.916 . 1 116 23 23 ARG CA C 59.79 . 1 117 23 23 ARG CB C 30.18 . 1 118 23 23 ARG N N 119.1 . 1 119 24 24 GLN H H 7.746 . 1 120 24 24 GLN HA H 4.071 . 1 121 24 24 GLN CA C 58.35 . 1 122 24 24 GLN CB C 28.65 . 1 123 24 24 GLN N N 117.2 . 1 124 25 25 ASP H H 8.141 . 1 125 25 25 ASP HA H 4.452 . 1 126 25 25 ASP CA C 56.89 . 1 127 25 25 ASP CB C 41.75 . 1 128 25 25 ASP N N 121.4 . 1 129 26 26 LEU H H 8.462 . 1 130 26 26 LEU HA H 4.171 . 1 131 26 26 LEU CA C 57.45 . 1 132 26 26 LEU CB C 41.83 . 1 133 26 26 LEU N N 119.0 . 1 134 27 27 LYS H H 8.561 . 1 135 27 27 LYS HA H 4.306 . 1 136 27 27 LYS CA C 58.78 . 1 137 27 27 LYS CB C 31.73 . 1 138 27 27 LYS N N 121.8 . 1 139 28 28 GLY H H 8.21 . 1 140 28 28 GLY HA2 H 3.965 . 1 141 28 28 GLY HA3 H 3.965 . 1 142 28 28 GLY CA C 46.45 . 1 143 28 28 GLY N N 108.9 . 1 144 29 29 LYS H H 7.551 . 1 145 29 29 LYS HA H 4.34 . 1 146 29 29 LYS CA C 56.44 . 1 147 29 29 LYS CB C 33.46 . 1 148 29 29 LYS N N 119.2 . 1 149 30 30 GLY H H 7.93 . 1 150 30 30 GLY HA2 H 4.139 . 1 151 30 30 GLY HA3 H 3.738 . 1 152 30 30 GLY CA C 45.34 . 1 153 30 30 GLY N N 106.8 . 1 154 31 31 HIS H H 7.689 . 1 155 31 31 HIS HA H 4.653 . 1 156 31 31 HIS CA C 56.73 . 1 157 31 31 HIS CB C 30.17 . 1 158 31 31 HIS N N 119 . 1 159 32 32 THR H H 8.596 . 1 160 32 32 THR HA H 4.402 . 1 161 32 32 THR CA C 60.7 . 1 162 32 32 THR CB C 70.84 . 1 163 32 32 THR N N 113.4 . 1 164 33 33 ASP H H 8.764 . 1 165 33 33 ASP HA H 4.366 . 1 166 33 33 ASP CA C 57.71 . 1 167 33 33 ASP CB C 40.14 . 1 168 33 33 ASP N N 121.1 . 1 169 34 34 ALA H H 8.351 . 1 170 34 34 ALA HA H 4.197 . 1 171 34 34 ALA HB H 1.39 . 1 172 34 34 ALA CA C 54.74 . 1 173 34 34 ALA CB C 18.52 . 1 174 34 34 ALA N N 121.7 . 1 175 35 35 GLU H H 7.831 . 1 176 35 35 GLU HA H 4.016 . 1 177 35 35 GLU CA C 58.6 . 1 178 35 35 GLU CB C 30.24 . 1 179 35 35 GLU N N 119.8 . 1 180 36 36 ILE H H 8.173 . 1 181 36 36 ILE HA H 3.435 . 1 182 36 36 ILE CA C 65.02 . 1 183 36 36 ILE CB C 38.21 . 1 184 36 36 ILE N N 120.5 . 1 185 37 37 GLU H H 8.157 . 1 186 37 37 GLU HA H 3.964 . 1 187 37 37 GLU CA C 58.93 . 1 188 37 37 GLU CB C 29.44 . 1 189 37 37 GLU N N 119.4 . 1 190 38 38 ALA H H 7.628 . 1 191 38 38 ALA HA H 4.171 . 1 192 38 38 ALA HB H 1.456 . 1 193 38 38 ALA CA C 54.55 . 1 194 38 38 ALA CB C 18.31 . 1 195 38 38 ALA N N 121.4 . 1 196 39 39 ILE H H 7.88 . 1 197 39 39 ILE HA H 3.728 . 1 198 39 39 ILE CA C 64.31 . 1 199 39 39 ILE CB C 38.32 . 1 200 39 39 ILE N N 120.5 . 1 201 40 40 PHE H H 8.304 . 1 202 40 40 PHE HA H 4.434 . 1 203 40 40 PHE HB2 H 3.134 . 1 204 40 40 PHE HB3 H 3.134 . 1 205 40 40 PHE CA C 58.97 . 1 206 40 40 PHE CB C 38.1 . 1 207 40 40 PHE N N 119.4 . 1 208 41 41 THR H H 8.056 . 1 209 41 41 THR HA H 4.151 . 1 210 41 41 THR CA C 64.69 . 1 211 41 41 THR CB C 69.41 . 1 212 41 41 THR N N 114.3 . 1 213 42 42 LYS H H 7.662 . 1 214 42 42 LYS HA H 4.162 . 1 215 42 42 LYS CA C 57.39 . 1 216 42 42 LYS CB C 32.48 . 1 217 42 42 LYS N N 121.4 . 1 218 43 43 TYR H H 7.862 . 1 219 43 43 TYR HA H 4.489 . 1 220 43 43 TYR CA C 58.68 . 1 221 43 43 TYR CB C 38.77 . 1 222 43 43 TYR N N 119.5 . 1 223 44 44 ASP H H 8.09 . 1 224 44 44 ASP HA H 4.552 . 1 225 44 44 ASP CA C 54.82 . 1 226 44 44 ASP CB C 41.39 . 1 227 44 44 ASP N N 120.9 . 1 228 45 45 GLN H H 8.094 . 1 229 45 45 GLN HA H 4.269 . 1 230 45 45 GLN CA C 56.32 . 1 231 45 45 GLN CB C 29.51 . 1 232 45 45 GLN N N 119.8 . 1 233 46 46 ASP H H 8.324 . 1 234 46 46 ASP HA H 4.625 . 1 235 46 46 ASP CA C 54.84 . 1 236 46 46 ASP CB C 41.39 . 1 237 46 46 ASP N N 120.9 . 1 238 47 47 GLY H H 8.18 . 1 239 47 47 GLY HA2 H 3.931 . 1 240 47 47 GLY HA3 H 3.931 . 1 241 47 47 GLY CA C 45.63 . 1 242 47 47 GLY N N 109 . 1 243 48 48 ASP H H 8.24 . 1 244 48 48 ASP CA C 54.49 . 1 245 48 48 ASP CB C 41.05 . 1 246 48 48 ASP N N 120.4 . 1 247 49 49 GLN H H 8.306 . 1 248 49 49 GLN HA H 4.268 . 1 249 49 49 GLN CA C 56.11 . 1 250 49 49 GLN CB C 29.54 . 1 251 49 49 GLN N N 120.3 . 1 252 50 50 GLU H H 8.413 . 1 253 50 50 GLU HA H 4.261 . 1 254 50 50 GLU CA C 56.67 . 1 255 50 50 GLU CB C 30.2 . 1 256 50 50 GLU N N 121.8 . 1 257 51 51 LEU H H 8.242 . 1 258 51 51 LEU HA H 4.389 . 1 259 51 51 LEU CA C 55.25 . 1 260 51 51 LEU CB C 42.33 . 1 261 51 51 LEU N N 123.2 . 1 262 52 52 THR H H 8.158 . 1 263 52 52 THR HA H 4.307 . 1 264 52 52 THR CA C 61.97 . 1 265 52 52 THR CB C 70.08 . 1 266 52 52 THR N N 114.7 . 1 267 53 53 GLU H H 8.406 . 1 268 53 53 GLU HA H 4.226 . 1 269 53 53 GLU CA C 57.26 . 1 270 53 53 GLU CB C 30.16 . 1 271 53 53 GLU N N 122.6 . 1 272 54 54 HIS H H 8.339 . 1 273 54 54 HIS HA H 4.612 . 1 274 54 54 HIS HB2 H 3.126 . 1 275 54 54 HIS HB3 H 3.126 . 1 276 54 54 HIS CA C 57.1 . 1 277 54 54 HIS CB C 30.71 . 1 278 54 54 HIS N N 120.1 . 1 279 55 55 GLU CA C 56.71 . 1 280 55 55 GLU CB C 30.76 . 1 281 56 56 HIS H H 8.252 . 1 282 56 56 HIS CA C 57.19 . 1 283 56 56 HIS CB C 30.52 . 1 284 56 56 HIS N N 121.4 . 1 285 57 57 GLN H H 8.241 . 1 286 57 57 GLN CB C 29.63 . 1 287 57 57 GLN N N 120.9 . 1 288 58 58 GLN CA C 56.67 . 1 289 58 58 GLN CB C 29.3 . 1 290 59 59 MET H H 8.308 . 1 291 59 59 MET CA C 55.89 . 1 292 59 59 MET CB C 32.78 . 1 293 59 59 MET N N 121.4 . 1 294 60 60 ARG H H 8.223 . 1 295 60 60 ARG HA H 4.301 . 1 296 60 60 ARG CA C 56.4 . 1 297 60 60 ARG CB C 31.03 . 1 298 60 60 ARG N N 121.9 . 1 299 61 61 ASP H H 8.389 . 1 300 61 61 ASP HA H 4.564 . 1 301 61 61 ASP CA C 54.74 . 1 302 61 61 ASP CB C 41.26 . 1 303 61 61 ASP N N 121.5 . 1 304 62 62 ASP H H 8.319 . 1 305 62 62 ASP HA H 4.55 . 1 306 62 62 ASP CA C 54.79 . 1 307 62 62 ASP CB C 40.96 . 1 308 62 62 ASP N N 120.2 . 1 309 63 63 LEU H H 8.011 . 1 310 63 63 LEU HA H 4.254 . 1 311 63 63 LEU CA C 55.87 . 1 312 63 63 LEU CB C 42.27 . 1 313 63 63 LEU N N 121.3 . 1 314 64 64 GLU H H 8.219 . 1 315 64 64 GLU HA H 4.205 . 1 316 64 64 GLU CA C 57.06 . 1 317 64 64 GLU CB C 29.99 . 1 318 64 64 GLU N N 120.6 . 1 319 65 65 LYS H H 8.018 . 1 320 65 65 LYS HA H 4.386 . 1 321 65 65 LYS CA C 56.66 . 1 322 65 65 LYS CB C 33.14 . 1 323 65 65 LYS N N 121.4 . 1 324 66 66 GLU H H 8.34 . 1 325 66 66 GLU HA H 4.225 . 1 326 66 66 GLU CA C 56.95 . 1 327 66 66 GLU CB C 30.12 . 1 328 66 66 GLU N N 121.4 . 1 329 67 67 ARG H H 8.181 . 1 330 67 67 ARG HA H 4.294 . 1 331 67 67 ARG CA C 56.35 . 1 332 67 67 ARG CB C 31.04 . 1 333 67 67 ARG N N 121.3 . 1 334 68 68 GLU H H 8.437 . 1 335 68 68 GLU HA H 4.265 . 1 336 68 68 GLU CA C 56.71 . 1 337 68 68 GLU CB C 30.59 . 1 338 68 68 GLU N N 122 . 1 339 69 69 ASP H H 8.382 . 1 340 69 69 ASP HA H 4.589 . 1 341 69 69 ASP CA C 54.31 . 1 342 69 69 ASP CB C 41.03 . 1 343 69 69 ASP N N 120.9 . 1 344 70 70 LEU H H 8.001 . 1 345 70 70 LEU CA C 55.35 . 1 346 70 70 LEU CB C 42.58 . 1 347 70 70 LEU N N 122.2 . 1 348 71 71 ASP H H 8.305 . 1 349 71 71 ASP HA H 4.614 . 1 350 71 71 ASP CA C 54.34 . 1 351 71 71 ASP CB C 41.08 . 1 352 71 71 ASP N N 120.9 . 1 353 72 72 LEU CA C 55.44 . 1 354 72 72 LEU CB C 42.41 . 1 355 73 73 ASP H H 8.25 . 1 356 73 73 ASP HA H 4.602 . 1 357 73 73 ASP CA C 54.47 . 1 358 73 73 ASP CB C 41.14 . 1 359 73 73 ASP N N 120.3 . 1 360 74 74 HIS H H 7.69 . 1 361 74 74 HIS HA H 4.426 . 1 362 74 74 HIS CA C 57.23 . 1 363 74 74 HIS CB C 30.65 . 1 364 74 74 HIS N N 123.4 . 1 365 76 76 SER H H 8.211 . 1 366 76 76 SER HA H 4.465 . 1 367 76 76 SER HB2 H 3.883 . 1 368 76 76 SER HB3 H 3.883 . 1 369 76 76 SER CA C 58.23 . 1 370 76 76 SER CB C 63.86 . 1 371 76 76 SER N N 117.7 . 1 372 77 77 LEU H H 8.032 . 1 373 77 77 LEU HA H 4.615 . 1 374 77 77 LEU CA C 53.12 . 1 375 77 77 LEU CB C 41.65 . 1 376 77 77 LEU N N 125.5 . 1 stop_ save_