data_18082 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION NMR-DERIVED STRUCTURE OF CALMODULIN N-LOBE BOUND WITH ER alpha PEPTIDE ; _BMRB_accession_number 18082 _BMRB_flat_file_name bmr18082.str _Entry_type original _Submission_date 2011-11-15 _Accession_date 2011-11-15 _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 Zhang Yonghong . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 283 "13C chemical shifts" 157 "15N chemical shifts" 78 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-04-09 update BMRB 'update ligand' 2013-02-15 update BMRB 'update entry citation' 2012-01-30 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18084 'Calmodulin C-lobe' stop_ _Original_release_date 2015-04-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis for Ca2+-induced activation and dimerization of estrogen receptor by calmodulin. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22275375 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Yonghong . . 2 Li Zhigang . . 3 Sacks David B. . 4 Ames James B. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 287 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9336 _Page_last 9344 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Calmodulin N-lobe bound with ER alpha peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Calmodulin N-Lobe' $Cal_N 'ER alpha peptide' $ER_alpha_pep CA2_1 $entity_CA CA2_2 $entity_CA 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_Cal_N _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Calmodulin N-Lobe' _Molecular_mass 8914.874 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 80 _Mol_residue_sequence ; ADQLTEEQIAEFKEAFSLFD KDGDGTITTKELGTVMRSLG QNPTEAELQDMINEVDADGN GTIDFPEFLTMMARKMKDTD ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ASP 3 GLN 4 LEU 5 THR 6 GLU 7 GLU 8 GLN 9 ILE 10 ALA 11 GLU 12 PHE 13 LYS 14 GLU 15 ALA 16 PHE 17 SER 18 LEU 19 PHE 20 ASP 21 LYS 22 ASP 23 GLY 24 ASP 25 GLY 26 THR 27 ILE 28 THR 29 THR 30 LYS 31 GLU 32 LEU 33 GLY 34 THR 35 VAL 36 MET 37 ARG 38 SER 39 LEU 40 GLY 41 GLN 42 ASN 43 PRO 44 THR 45 GLU 46 ALA 47 GLU 48 LEU 49 GLN 50 ASP 51 MET 52 ILE 53 ASN 54 GLU 55 VAL 56 ASP 57 ALA 58 ASP 59 GLY 60 ASN 61 GLY 62 THR 63 ILE 64 ASP 65 PHE 66 PRO 67 GLU 68 PHE 69 LEU 70 THR 71 MET 72 MET 73 ALA 74 ARG 75 LYS 76 MET 77 LYS 78 ASP 79 THR 80 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-18 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 18302 "CaM N-terminal domain" 96.25 77 100.00 100.00 2.17e-46 BMRB 4174 "N-terminal domain of calmodulin" 100.00 81 100.00 100.00 2.15e-48 PDB 1AK8 "Nmr Solution Structure Of Cerium-Loaded Calmodulin Amino- Terminal Domain (Ce2-Tr1c), 23 Structures" 93.75 76 100.00 100.00 8.34e-45 PDB 1F70 "Refined Solution Structure Of Calmodulin N-Terminal Domain" 95.00 76 100.00 100.00 1.26e-45 PDB 1J7O "Solution Structure Of Calcium-calmodulin N-terminal Domain" 93.75 76 100.00 100.00 6.86e-45 PDB 1SW8 "Solution Structure Of The N-Terminal Domain Of Human N60d Calmodulin Refined With Paramagnetism Based Strategy" 98.75 79 98.73 100.00 6.84e-47 PDB 2KUG "Halothane Binds To Druggable Sites In Calcium-calmodulin: Solution Structure Of Halothane-cam N-terminal Domain" 95.00 76 100.00 100.00 1.26e-45 PDB 2LLO "Solution Nmr-derived Structure Of Calmodulin N-lobe Bound With Er Alpha Peptide" 100.00 80 100.00 100.00 2.21e-48 PDB 2LQC "Nmr Solution Structure Of A Ca2+-Calmodulin With A Binding Motif (Nscate) Peptide From The N-Terminal Cytoplasmic Domain Of The" 96.25 77 100.00 100.00 2.17e-46 PDB 2PQ3 "N-Terminal Calmodulin Zn-Trapped Intermediate" 95.00 76 100.00 100.00 1.26e-45 PDB 3B32 "Crystal Structure Of Calcium-Saturated Calmodulin N-Terminal Domain Fragment, Residues 1-75" 93.75 75 100.00 100.00 8.12e-45 PDB 3IFK "Crystal Structure Of Calcium-Saturated Calmodulin N-Terminal Domain Fragment, Residues 1-90" 100.00 90 100.00 100.00 1.96e-48 PDB 3UCT "Structure Of Mn2+-Bound N-Terminal Domain Of Calmodulin In The Presence Of Zn2+" 98.75 79 100.00 100.00 9.74e-48 PDB 3UCW "Structure Of Mg2+ Bound N-Terminal Domain Of Calmodulin" 98.75 79 100.00 100.00 9.74e-48 PDB 3UCY "Structure Of Mg2+ Bound N-Terminal Domain Of Calmodulin In The Presence Of Zn2+" 98.75 79 100.00 100.00 9.74e-48 PDB 4Q57 "Crystal Structure Of The Plectin 1a Actin-binding Domain/n-terminal Domain Of Calmodulin Complex" 81.25 65 100.00 100.00 2.29e-37 EMBL CAA29381 "unnamed protein product [Drosophila melanogaster]" 72.50 58 100.00 100.00 3.59e-31 EMBL CAB65357 "putative calmodulin [Phallusia mammillata]" 62.50 71 100.00 100.00 2.67e-26 EMBL CCD82979 "putative calmodulin [Schistosoma mansoni]" 100.00 154 100.00 100.00 7.10e-48 EMBL CUA69889 "Calmodulin [Rhizoctonia solani]" 100.00 137 97.50 100.00 2.28e-47 GB AAH53790 "Cam protein, partial [Xenopus laevis]" 100.00 143 100.00 100.00 2.73e-50 GB ABY16748 "calmodulin 1 [Crassostrea ariakensis]" 65.00 52 100.00 100.00 1.29e-27 GB ABY16749 "calmodulin 2 [Crassostrea gigas]" 65.00 52 98.08 100.00 2.29e-27 GB ABY16752 "calmodulin 1 [Crassostrea sikamea]" 65.00 52 100.00 100.00 1.29e-27 GB ACH46202 "putative calmodulin variant 1 [Taeniopygia guttata]" 100.00 84 100.00 100.00 1.55e-48 REF XP_001869424 "calmodulin [Culex quinquefasciatus]" 73.75 110 100.00 100.00 1.02e-31 REF XP_001995129 "GH22800 [Drosophila grimshawi]" 100.00 122 100.00 100.00 4.14e-48 REF XP_002772218 "calmodulin, putative [Perkinsus marinus ATCC 50983]" 76.25 85 100.00 100.00 3.62e-34 REF XP_006032607 "PREDICTED: probable calcium-binding protein CML28 [Alligator sinensis]" 60.00 144 97.92 100.00 1.06e-23 REF XP_006137175 "PREDICTED: neo-calmodulin-like, partial [Pelodiscus sinensis]" 86.25 80 100.00 100.00 9.84e-41 stop_ save_ save_ER_alpha_pep _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'ER alpha peptide' _Molecular_mass 2202.663 _Mol_thiol_state 'not present' _Details . _Residue_count 19 _Mol_residue_sequence ; RAANLWPSPLMIKRSKKNS ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 ALA 3 ALA 4 ASN 5 LEU 6 TRP 7 PRO 8 SER 9 PRO 10 LEU 11 MET 12 ILE 13 LYS 14 ARG 15 SER 16 LYS 17 LYS 18 ASN 19 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'CALCIUM ION' _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Cal_N 'African clawed frog' 8355 Eukaryota Metazoa Xenopus laevis $ER_alpha_pep 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 $Cal_N 'recombinant technology' . . . . pET15b $ER_alpha_pep 'chemical synthesis' . . . . . 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 $Cal_N 1 mM '[U-100% 13C; U-100% 15N]' H20 90 % 'natural abundance' D20 10 % 'natural abundance' Tris-d11 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' CaCl2 5 mM 'natural abundance' 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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' 0.02 . M pH 7.0 . pH pressure 1 . atm temperature 310 . 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 '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' 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 'Calmodulin N-Lobe' _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 ALA HA H 4.186 0.050 1 2 1 1 ALA HB H 1.345 0.014 1 3 1 1 ALA H H 8.303 0.097 1 4 1 1 ALA CA C 53.208 0.168 1 5 1 1 ALA CB C 19.032 0.038 1 6 1 1 ALA N N 123.752 0.183 1 7 2 2 ASP H H 8.039 0.050 1 8 2 2 ASP HA H 4.521 0.050 1 9 2 2 ASP HB2 H 2.655 0.050 1 10 2 2 ASP HB3 H 2.655 0.050 1 11 2 2 ASP CA C 55.014 0.032 1 12 2 2 ASP CB C 40.955 0.010 1 13 2 2 ASP N N 117.390 0.014 1 14 3 3 GLN H H 7.949 0.050 1 15 3 3 GLN HA H 4.357 0.050 1 16 3 3 GLN HB2 H 2.059 0.050 1 17 3 3 GLN HB3 H 2.059 0.050 1 18 3 3 GLN CA C 55.636 0.065 1 19 3 3 GLN CB C 29.695 0.014 1 20 3 3 GLN N N 118.072 0.022 1 21 4 4 LEU H H 7.841 0.050 1 22 4 4 LEU HA H 4.692 0.008 1 23 4 4 LEU HB2 H 1.755 0.008 2 24 4 4 LEU HB3 H 1.509 0.007 2 25 4 4 LEU CA C 54.358 0.065 1 26 4 4 LEU CB C 43.712 0.014 1 27 4 4 LEU N N 121.793 0.015 1 28 5 5 THR H H 8.625 0.050 1 29 5 5 THR HA H 4.772 0.050 1 30 5 5 THR HB H 4.467 0.050 1 31 5 5 THR CA C 60.388 0.100 1 32 5 5 THR CB C 71.243 0.049 1 33 5 5 THR N N 112.587 0.017 1 34 6 6 GLU H H 8.995 0.001 1 35 6 6 GLU HA H 3.976 0.050 1 36 6 6 GLU HB2 H 2.058 0.050 1 37 6 6 GLU HB3 H 2.058 0.050 1 38 6 6 GLU CA C 60.180 0.001 1 39 6 6 GLU CB C 29.285 0.015 1 40 6 6 GLU N N 120.574 0.018 1 41 7 7 GLU H H 8.678 0.001 1 42 7 7 GLU HA H 4.063 0.050 1 43 7 7 GLU HB2 H 2.015 0.050 1 44 7 7 GLU HB3 H 2.015 0.050 1 45 7 7 GLU CA C 60.062 0.055 1 46 7 7 GLU CB C 29.198 0.100 1 47 7 7 GLU N N 119.338 0.013 1 48 8 8 GLN H H 7.684 0.001 1 49 8 8 GLN HA H 3.874 0.050 1 50 8 8 GLN HB2 H 2.373 0.050 2 51 8 8 GLN HB3 H 1.603 0.050 2 52 8 8 GLN CA C 58.626 0.045 1 53 8 8 GLN CB C 29.201 0.007 1 54 8 8 GLN N N 120.308 0.012 1 55 9 9 ILE H H 8.339 0.050 1 56 9 9 ILE HA H 3.675 0.003 1 57 9 9 ILE HB H 1.973 0.050 1 58 9 9 ILE CA C 66.241 0.018 1 59 9 9 ILE CB C 37.702 0.018 1 60 9 9 ILE N N 119.371 0.015 1 61 10 10 ALA H H 8.048 0.002 1 62 10 10 ALA HA H 4.118 0.050 1 63 10 10 ALA HB H 1.521 0.013 1 64 10 10 ALA CA C 55.648 0.040 1 65 10 10 ALA CB C 17.908 0.019 1 66 10 10 ALA N N 121.339 0.037 1 67 11 11 GLU H H 7.792 0.004 1 68 11 11 GLU HA H 4.187 0.050 1 69 11 11 GLU HB2 H 2.024 0.050 1 70 11 11 GLU HB3 H 2.024 0.050 1 71 11 11 GLU CA C 59.577 0.002 1 72 11 11 GLU CB C 29.306 0.009 1 73 11 11 GLU CG C 36.554 0.100 1 74 11 11 GLU N N 119.886 0.042 1 75 12 12 PHE H H 8.527 0.002 1 76 12 12 PHE HA H 5.011 0.004 1 77 12 12 PHE HB2 H 3.478 0.050 1 78 12 12 PHE HB3 H 3.478 0.050 1 79 12 12 PHE CA C 59.173 0.041 1 80 12 12 PHE CB C 37.617 0.001 1 81 12 12 PHE N N 119.957 0.028 1 82 13 13 LYS H H 9.246 0.050 1 83 13 13 LYS HA H 4.015 0.050 1 84 13 13 LYS HB2 H 1.930 0.050 1 85 13 13 LYS HB3 H 1.930 0.050 1 86 13 13 LYS CA C 60.169 0.047 1 87 13 13 LYS CB C 31.986 0.007 1 88 13 13 LYS N N 123.937 0.028 1 89 14 14 GLU H H 7.956 0.003 1 90 14 14 GLU HA H 4.130 0.050 1 91 14 14 GLU HB2 H 2.241 0.015 1 92 14 14 GLU HB3 H 2.241 0.015 1 93 14 14 GLU CA C 59.653 0.028 1 94 14 14 GLU CB C 29.125 0.133 1 95 14 14 GLU CG C 36.345 0.072 1 96 14 14 GLU N N 120.885 0.026 1 97 15 15 ALA H H 8.129 0.002 1 98 15 15 ALA HA H 4.257 0.050 1 99 15 15 ALA HB H 2.045 0.004 1 100 15 15 ALA CA C 55.565 0.015 1 101 15 15 ALA CB C 18.237 0.039 1 102 15 15 ALA N N 121.878 0.023 1 103 16 16 PHE H H 8.800 0.001 1 104 16 16 PHE HA H 3.326 0.050 1 105 16 16 PHE HB2 H 3.006 0.050 1 106 16 16 PHE HB3 H 3.006 0.050 1 107 16 16 PHE CA C 62.270 0.047 1 108 16 16 PHE CB C 39.695 0.056 1 109 16 16 PHE N N 118.993 0.023 1 110 17 17 SER H H 8.062 0.001 1 111 17 17 SER HA H 4.166 0.050 1 112 17 17 SER HB2 H 4.038 0.050 1 113 17 17 SER HB3 H 4.038 0.050 1 114 17 17 SER CA C 61.564 0.043 1 115 17 17 SER CB C 63.457 0.012 1 116 17 17 SER N N 113.609 0.027 1 117 18 18 LEU H H 7.452 0.001 1 118 18 18 LEU HA H 4.005 0.004 1 119 18 18 LEU HB2 H 1.824 0.001 2 120 18 18 LEU HB3 H 1.416 0.050 2 121 18 18 LEU CA C 57.028 0.097 1 122 18 18 LEU CB C 41.523 0.051 1 123 18 18 LEU N N 120.325 0.014 1 124 19 19 PHE H H 7.187 0.001 1 125 19 19 PHE HA H 4.245 0.050 1 126 19 19 PHE HB2 H 2.760 0.050 1 127 19 19 PHE HB3 H 2.760 0.050 1 128 19 19 PHE CA C 59.530 0.020 1 129 19 19 PHE CB C 41.928 0.015 1 130 19 19 PHE N N 113.738 0.039 1 131 20 20 ASP H H 7.733 0.001 1 132 20 20 ASP HA H 4.565 0.050 1 133 20 20 ASP HB2 H 2.329 0.005 2 134 20 20 ASP HB3 H 1.501 0.005 2 135 20 20 ASP CA C 52.488 0.038 1 136 20 20 ASP CB C 39.280 0.011 1 137 20 20 ASP N N 116.566 0.017 1 138 21 21 LYS H H 7.668 0.050 1 139 21 21 LYS HA H 3.987 0.050 1 140 21 21 LYS HB2 H 1.917 0.050 1 141 21 21 LYS HB3 H 1.917 0.050 1 142 21 21 LYS CA C 58.353 0.004 1 143 21 21 LYS CB C 32.514 0.007 1 144 21 21 LYS N N 124.387 0.024 1 145 22 22 ASP H H 8.135 0.050 1 146 22 22 ASP HA H 4.594 0.050 1 147 22 22 ASP HB2 H 3.074 0.050 2 148 22 22 ASP HB3 H 2.613 0.050 2 149 22 22 ASP CA C 52.934 0.016 1 150 22 22 ASP CB C 39.645 0.014 1 151 22 22 ASP N N 114.142 0.025 1 152 23 23 GLY H H 7.683 0.001 1 153 23 23 GLY HA2 H 3.891 0.050 1 154 23 23 GLY HA3 H 3.891 0.050 1 155 23 23 GLY CA C 47.308 0.006 1 156 23 23 GLY N N 109.286 0.026 1 157 24 24 ASP H H 8.477 0.050 1 158 24 24 ASP HA H 4.525 0.050 1 159 24 24 ASP HB2 H 3.047 0.050 2 160 24 24 ASP HB3 H 2.478 0.050 2 161 24 24 ASP CA C 53.891 0.049 1 162 24 24 ASP CB C 40.513 0.100 1 163 24 24 ASP N N 120.949 0.025 1 164 25 25 GLY H H 10.567 0.050 1 165 25 25 GLY HA2 H 4.412 0.050 2 166 25 25 GLY HA3 H 3.738 0.050 2 167 25 25 GLY CA C 45.496 0.001 1 168 25 25 GLY N N 112.905 0.015 1 169 26 26 THR H H 8.238 0.050 1 170 26 26 THR HA H 5.421 0.001 1 171 26 26 THR HB H 3.878 0.050 1 172 26 26 THR CA C 59.692 0.009 1 173 26 26 THR CB C 72.792 0.028 1 174 26 26 THR N N 112.165 0.023 1 175 27 27 ILE H H 9.970 0.001 1 176 27 27 ILE HA H 4.846 0.003 1 177 27 27 ILE HB H 1.856 0.004 1 178 27 27 ILE CA C 61.302 0.026 1 179 27 27 ILE CB C 40.312 0.043 1 180 27 27 ILE N N 126.801 0.032 1 181 28 28 THR H H 8.356 0.050 1 182 28 28 THR HA H 4.921 0.034 1 183 28 28 THR HB H 4.818 0.002 1 184 28 28 THR CA C 59.359 0.034 1 185 28 28 THR CB C 72.614 0.036 1 186 28 28 THR N N 116.315 0.019 1 187 29 29 THR H H 9.115 0.001 1 188 29 29 THR HA H 3.748 0.002 1 189 29 29 THR HB H 4.184 0.050 1 190 29 29 THR CA C 66.445 0.021 1 191 29 29 THR CB C 68.069 0.026 1 192 29 29 THR N N 113.124 0.017 1 193 30 30 LYS H H 7.639 0.050 1 194 30 30 LYS HA H 4.106 0.050 1 195 30 30 LYS HB2 H 1.834 0.050 1 196 30 30 LYS HB3 H 1.834 0.050 1 197 30 30 LYS CA C 59.216 0.022 1 198 30 30 LYS CB C 32.546 0.001 1 199 30 30 LYS N N 120.485 0.026 1 200 31 31 GLU H H 7.693 0.050 1 201 31 31 GLU HA H 4.003 0.050 1 202 31 31 GLU HB2 H 2.766 0.050 2 203 31 31 GLU HB3 H 2.402 0.050 2 204 31 31 GLU CA C 59.642 0.036 1 205 31 31 GLU CB C 29.605 0.033 1 206 31 31 GLU N N 121.786 0.016 1 207 32 32 LEU H H 8.585 0.001 1 208 32 32 LEU HA H 4.093 0.003 1 209 32 32 LEU HB2 H 1.812 0.001 2 210 32 32 LEU HB3 H 1.239 0.008 2 211 32 32 LEU CA C 58.340 0.057 1 212 32 32 LEU CB C 42.173 0.017 1 213 32 32 LEU N N 120.699 0.016 1 214 33 33 GLY H H 8.715 0.001 1 215 33 33 GLY HA2 H 3.936 0.050 2 216 33 33 GLY HA3 H 3.498 0.050 2 217 33 33 GLY CA C 48.681 0.045 1 218 33 33 GLY N N 106.061 0.021 1 219 34 34 THR H H 7.947 0.050 1 220 34 34 THR HA H 3.929 0.003 1 221 34 34 THR HB H 4.362 0.003 1 222 34 34 THR CA C 66.961 0.102 1 223 34 34 THR CB C 68.764 0.027 1 224 34 34 THR N N 118.195 0.011 1 225 35 35 VAL H H 7.760 0.006 1 226 35 35 VAL HA H 3.609 0.006 1 227 35 35 VAL HB H 2.056 0.050 1 228 35 35 VAL CA C 66.554 0.033 1 229 35 35 VAL CB C 31.479 0.016 1 230 35 35 VAL N N 122.412 0.041 1 231 36 36 MET H H 8.583 0.001 1 232 36 36 MET HA H 4.104 0.001 1 233 36 36 MET HB2 H 2.026 0.050 1 234 36 36 MET HB3 H 2.026 0.050 1 235 36 36 MET CA C 58.532 0.027 1 236 36 36 MET CB C 30.782 0.054 1 237 36 36 MET N N 118.407 0.024 1 238 37 37 ARG H H 8.499 0.001 1 239 37 37 ARG HA H 4.789 0.050 1 240 37 37 ARG HB2 H 1.947 0.050 1 241 37 37 ARG HB3 H 1.947 0.050 1 242 37 37 ARG CA C 59.141 0.100 1 243 37 37 ARG CB C 30.019 0.098 1 244 37 37 ARG N N 119.070 0.032 1 245 38 38 SER H H 7.965 0.001 1 246 38 38 SER HA H 4.417 0.050 1 247 38 38 SER HB2 H 4.082 0.050 1 248 38 38 SER HB3 H 4.082 0.050 1 249 38 38 SER CA C 61.450 0.021 1 250 38 38 SER CB C 62.846 0.105 1 251 38 38 SER N N 118.897 0.018 1 252 39 39 LEU H H 7.387 0.050 1 253 39 39 LEU HA H 4.489 0.005 1 254 39 39 LEU HB2 H 1.876 0.014 1 255 39 39 LEU HB3 H 1.876 0.014 1 256 39 39 LEU CA C 54.576 0.030 1 257 39 39 LEU CB C 41.963 0.024 1 258 39 39 LEU N N 120.765 0.015 1 259 40 40 GLY H H 7.889 0.050 1 260 40 40 GLY HA2 H 4.253 0.050 2 261 40 40 GLY HA3 H 3.796 0.050 2 262 40 40 GLY CA C 45.637 0.020 1 263 40 40 GLY N N 107.022 0.030 1 264 41 41 GLN H H 7.747 0.001 1 265 41 41 GLN HA H 4.495 0.050 1 266 41 41 GLN HB2 H 2.126 0.050 2 267 41 41 GLN HB3 H 1.604 0.050 2 268 41 41 GLN CA C 54.440 0.066 1 269 41 41 GLN CB C 30.703 0.023 1 270 41 41 GLN N N 118.231 0.008 1 271 42 42 ASN H H 8.663 0.050 1 272 42 42 ASN CA C 51.308 0.100 1 273 42 42 ASN CB C 39.272 0.100 1 274 42 42 ASN N N 116.416 0.014 1 275 43 43 PRO HA H 4.742 0.050 1 276 43 43 PRO HB2 H 2.119 0.050 2 277 43 43 PRO HB3 H 1.933 0.050 2 278 43 43 PRO CA C 62.393 0.100 1 279 43 43 PRO CB C 31.969 0.100 1 280 44 44 THR H H 8.790 0.002 1 281 44 44 THR HA H 4.723 0.050 1 282 44 44 THR HB H 4.414 0.050 1 283 44 44 THR CA C 60.656 0.024 1 284 44 44 THR CB C 71.220 0.036 1 285 44 44 THR N N 112.768 0.034 1 286 45 45 GLU H H 8.771 0.002 1 287 45 45 GLU HA H 3.970 0.050 1 288 45 45 GLU HB2 H 2.052 0.050 1 289 45 45 GLU HB3 H 2.052 0.050 1 290 45 45 GLU CA C 60.178 0.014 1 291 45 45 GLU CB C 29.056 0.023 1 292 45 45 GLU N N 120.454 0.029 1 293 46 46 ALA H H 8.187 0.050 1 294 46 46 ALA HA H 4.105 0.050 1 295 46 46 ALA HB H 1.391 0.004 1 296 46 46 ALA CA C 55.119 0.014 1 297 46 46 ALA CB C 18.275 0.027 1 298 46 46 ALA N N 120.779 0.017 1 299 47 47 GLU H H 7.628 0.050 1 300 47 47 GLU HA H 3.988 0.050 1 301 47 47 GLU HB2 H 2.321 0.050 2 302 47 47 GLU HB3 H 1.823 0.050 2 303 47 47 GLU CA C 59.179 0.025 1 304 47 47 GLU CB C 29.871 0.002 1 305 47 47 GLU N N 118.876 0.015 1 306 48 48 LEU H H 8.104 0.001 1 307 48 48 LEU HA H 3.952 0.008 1 308 48 48 LEU HB2 H 2.037 0.006 2 309 48 48 LEU HB3 H 1.167 0.004 2 310 48 48 LEU CA C 57.831 0.047 1 311 48 48 LEU CB C 42.435 0.028 1 312 48 48 LEU N N 119.668 0.017 1 313 49 49 GLN H H 8.168 0.001 1 314 49 49 GLN HA H 3.851 0.050 1 315 49 49 GLN HB2 H 2.217 0.050 2 316 49 49 GLN HB3 H 2.170 0.050 1 317 49 49 GLN CA C 58.616 0.081 1 318 49 49 GLN CB C 28.202 0.031 1 319 49 49 GLN N N 118.133 0.035 1 320 50 50 ASP H H 8.053 0.050 1 321 50 50 ASP HA H 4.459 0.003 1 322 50 50 ASP HB2 H 2.831 0.050 2 323 50 50 ASP HB3 H 2.728 0.050 2 324 50 50 ASP CA C 57.787 0.060 1 325 50 50 ASP CB C 40.475 0.007 1 326 50 50 ASP N N 120.259 0.013 1 327 51 51 MET H H 7.948 0.002 1 328 51 51 MET HA H 4.095 0.050 1 329 51 51 MET HB2 H 2.134 0.050 1 330 51 51 MET HB3 H 2.134 0.050 1 331 51 51 MET CA C 60.031 0.076 1 332 51 51 MET CB C 33.629 0.056 1 333 51 51 MET N N 119.290 0.034 1 334 52 52 ILE H H 7.793 0.001 1 335 52 52 ILE HA H 3.942 0.009 1 336 52 52 ILE HB H 2.130 0.050 1 337 52 52 ILE CA C 63.568 0.022 1 338 52 52 ILE CB C 36.623 0.023 1 339 52 52 ILE N N 119.018 0.024 1 340 53 53 ASN H H 8.853 0.001 1 341 53 53 ASN HA H 4.427 0.050 1 342 53 53 ASN HB2 H 2.985 0.050 1 343 53 53 ASN HB3 H 2.985 0.050 1 344 53 53 ASN CA C 56.145 0.007 1 345 53 53 ASN CB C 38.100 0.001 1 346 53 53 ASN N N 118.406 0.013 1 347 54 54 GLU H H 7.723 0.001 1 348 54 54 GLU HA H 4.064 0.001 1 349 54 54 GLU HB2 H 2.165 0.006 1 350 54 54 GLU HB3 H 2.165 0.006 1 351 54 54 GLU CA C 59.025 0.010 1 352 54 54 GLU CB C 30.347 0.018 1 353 54 54 GLU N N 116.393 0.022 1 354 55 55 VAL H H 7.154 0.002 1 355 55 55 VAL HA H 4.206 0.050 1 356 55 55 VAL HB H 2.084 0.050 1 357 55 55 VAL CA C 60.952 0.007 1 358 55 55 VAL CB C 33.117 0.024 1 359 55 55 VAL N N 112.052 0.018 1 360 56 56 ASP H H 7.652 0.001 1 361 56 56 ASP HA H 4.483 0.050 1 362 56 56 ASP HB2 H 2.786 0.050 2 363 56 56 ASP HB3 H 2.583 0.050 2 364 56 56 ASP CA C 53.871 0.030 1 365 56 56 ASP CB C 40.414 0.002 1 366 56 56 ASP N N 121.462 0.028 1 367 57 57 ALA H H 8.067 0.001 1 368 57 57 ALA HA H 4.216 0.050 1 369 57 57 ALA HB H 1.527 0.012 1 370 57 57 ALA CA C 54.533 0.084 1 371 57 57 ALA CB C 19.810 0.020 1 372 57 57 ALA N N 131.294 0.017 1 373 58 58 ASP H H 8.236 0.050 1 374 58 58 ASP HA H 4.652 0.050 1 375 58 58 ASP HB2 H 3.055 0.050 2 376 58 58 ASP HB3 H 2.687 0.050 2 377 58 58 ASP CA C 52.885 0.005 1 378 58 58 ASP CB C 39.916 0.003 1 379 58 58 ASP N N 113.873 0.019 1 380 59 59 GLY H H 7.574 0.050 1 381 59 59 GLY HA2 H 3.848 0.050 1 382 59 59 GLY HA3 H 3.848 0.050 1 383 59 59 GLY CA C 47.252 0.005 1 384 59 59 GLY N N 108.338 0.030 1 385 60 60 ASN H H 8.167 0.050 1 386 60 60 ASN HA H 4.628 0.050 1 387 60 60 ASN HB2 H 3.329 0.050 2 388 60 60 ASN HB3 H 2.654 0.050 2 389 60 60 ASN CA C 52.889 0.001 1 390 60 60 ASN CB C 37.683 0.009 1 391 60 60 ASN N N 118.885 0.014 1 392 61 61 GLY H H 10.620 0.001 1 393 61 61 GLY HA2 H 4.305 0.050 2 394 61 61 GLY HA3 H 3.506 0.050 2 395 61 61 GLY CA C 45.648 0.003 1 396 61 61 GLY N N 113.590 0.019 1 397 62 62 THR H H 7.671 0.050 1 398 62 62 THR HA H 4.822 0.050 1 399 62 62 THR HB H 4.046 0.004 1 400 62 62 THR CA C 59.531 0.024 1 401 62 62 THR CB C 72.479 0.024 1 402 62 62 THR N N 108.235 0.020 1 403 63 63 ILE H H 8.816 0.003 1 404 63 63 ILE HA H 5.357 0.008 1 405 63 63 ILE HB H 2.333 0.050 1 406 63 63 ILE CA C 58.123 0.005 1 407 63 63 ILE CB C 38.406 0.062 1 408 63 63 ILE N N 124.438 0.021 1 409 64 64 ASP H H 8.811 0.001 1 410 64 64 ASP HA H 5.455 0.050 1 411 64 64 ASP HB2 H 3.201 0.050 2 412 64 64 ASP HB3 H 2.835 0.050 2 413 64 64 ASP CA C 51.924 0.010 1 414 64 64 ASP CB C 42.237 0.009 1 415 64 64 ASP N N 128.393 0.046 1 416 65 65 PHE H H 8.926 0.002 1 417 65 65 PHE HA H 3.993 0.050 1 418 65 65 PHE HB2 H 2.819 0.050 2 419 65 65 PHE HB3 H 2.036 0.050 2 420 65 65 PHE CA C 63.050 0.100 1 421 65 65 PHE CB C 35.932 0.100 1 422 65 65 PHE N N 118.159 0.088 1 423 66 66 PRO HA H 3.827 0.001 1 424 66 66 PRO HB2 H 2.141 0.050 2 425 66 66 PRO HB3 H 1.926 0.050 2 426 66 66 PRO CA C 66.950 0.020 1 427 66 66 PRO CB C 30.758 0.100 1 428 67 67 GLU H H 8.267 0.002 1 429 67 67 GLU HA H 3.988 0.050 1 430 67 67 GLU HB2 H 2.601 0.050 2 431 67 67 GLU HB3 H 2.070 0.050 2 432 67 67 GLU CA C 59.100 0.020 1 433 67 67 GLU CB C 29.855 0.016 1 434 67 67 GLU CG C 37.603 0.100 1 435 67 67 GLU N N 117.916 0.016 1 436 68 68 PHE H H 8.631 0.001 1 437 68 68 PHE HA H 3.632 0.050 1 438 68 68 PHE HB2 H 3.381 0.050 2 439 68 68 PHE HB3 H 3.048 0.050 2 440 68 68 PHE CA C 61.413 0.026 1 441 68 68 PHE CB C 40.628 0.003 1 442 68 68 PHE N N 123.365 0.030 1 443 69 69 LEU H H 9.006 0.001 1 444 69 69 LEU HA H 3.304 0.004 1 445 69 69 LEU HB2 H 1.221 0.050 2 446 69 69 LEU HB3 H 1.094 0.050 2 447 69 69 LEU CA C 57.940 0.034 1 448 69 69 LEU CB C 41.342 0.114 1 449 69 69 LEU N N 120.250 0.016 1 450 70 70 THR H H 7.671 0.001 1 451 70 70 THR HA H 3.640 0.002 1 452 70 70 THR HB H 4.101 0.001 1 453 70 70 THR CA C 66.819 0.050 1 454 70 70 THR CB C 68.615 0.039 1 455 70 70 THR N N 114.585 0.022 1 456 71 71 MET H H 7.095 0.004 1 457 71 71 MET HA H 3.825 0.050 1 458 71 71 MET CA C 58.513 0.033 1 459 71 71 MET CB C 30.796 0.065 1 460 71 71 MET N N 120.319 0.019 1 461 72 72 MET H H 8.004 0.001 1 462 72 72 MET HA H 3.802 0.004 1 463 72 72 MET HB2 H 1.075 0.002 2 464 72 72 MET HB3 H 0.775 0.019 2 465 72 72 MET CA C 56.247 0.044 1 466 72 72 MET CB C 30.368 0.094 1 467 72 72 MET N N 118.715 0.036 1 468 73 73 ALA H H 8.298 0.001 1 469 73 73 ALA HA H 4.028 0.050 1 470 73 73 ALA HB H 1.361 0.001 1 471 73 73 ALA CA C 54.594 0.024 1 472 73 73 ALA CB C 18.233 0.031 1 473 73 73 ALA N N 121.244 0.014 1 474 74 74 ARG H H 7.378 0.050 1 475 74 74 ARG HA H 4.086 0.050 1 476 74 74 ARG HB2 H 1.895 0.050 1 477 74 74 ARG HB3 H 1.895 0.050 1 478 74 74 ARG CA C 58.442 0.025 1 479 74 74 ARG CB C 30.239 0.007 1 480 74 74 ARG N N 116.638 0.027 1 481 75 75 LYS H H 7.779 0.004 1 482 75 75 LYS HA H 4.208 0.050 1 483 75 75 LYS HB2 H 1.839 0.050 1 484 75 75 LYS HB3 H 1.839 0.050 1 485 75 75 LYS CA C 57.508 0.030 1 486 75 75 LYS CB C 32.532 0.002 1 487 75 75 LYS N N 118.910 0.069 1 488 76 76 MET H H 7.789 0.050 1 489 76 76 MET HA H 4.353 0.050 1 490 76 76 MET HB2 H 2.158 0.050 1 491 76 76 MET HB3 H 2.158 0.050 1 492 76 76 MET CA C 56.880 0.021 1 493 76 76 MET CB C 32.784 0.012 1 494 76 76 MET N N 117.825 0.022 1 495 77 77 LYS H H 7.711 0.002 1 496 77 77 LYS HA H 4.355 0.050 1 497 77 77 LYS HB2 H 1.908 0.050 1 498 77 77 LYS HB3 H 1.908 0.050 1 499 77 77 LYS CA C 56.490 0.102 1 500 77 77 LYS CB C 33.115 0.027 1 501 77 77 LYS N N 119.283 0.017 1 502 78 78 ASP H H 8.089 0.002 1 503 78 78 ASP HA H 4.695 0.050 1 504 78 78 ASP HB2 H 2.734 0.050 1 505 78 78 ASP HB3 H 2.734 0.050 1 506 78 78 ASP CA C 54.680 0.006 1 507 78 78 ASP CB C 41.207 0.054 1 508 78 78 ASP N N 121.107 0.018 1 509 79 79 THR H H 7.935 0.001 1 510 79 79 THR HA H 4.390 0.050 1 511 79 79 THR HB H 4.317 0.010 1 512 79 79 THR CA C 61.469 0.039 1 513 79 79 THR CB C 70.178 0.012 1 514 79 79 THR N N 112.761 0.026 1 515 80 80 ASP H H 7.967 0.002 1 516 80 80 ASP CA C 56.143 0.100 1 517 80 80 ASP CB C 42.284 0.100 1 518 80 80 ASP N N 127.809 0.037 1 stop_ save_