data_18084 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION NMR-DERIVED STRUCTURE OF CALMODULIN C-LOBE BOUND WITH ER ALPHA PEPTIDE ; _BMRB_accession_number 18084 _BMRB_flat_file_name bmr18084.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" 244 "13C chemical shifts" 129 "15N chemical shifts" 67 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 18082 'Calmodulin N-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 C-lobe bound with ER alpha peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Calmodulin C-Lobe' $Cal_C '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_C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Calmodulin C-Lobe' _Molecular_mass 7737.527 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 67 _Mol_residue_sequence ; EEEIREAFRVFDKDGNGYIS AAELRHVMTNLGEKLTDEEV DEMIREADIDGDGQVNYEEF VQMMTAK ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 GLU 3 GLU 4 ILE 5 ARG 6 GLU 7 ALA 8 PHE 9 ARG 10 VAL 11 PHE 12 ASP 13 LYS 14 ASP 15 GLY 16 ASN 17 GLY 18 TYR 19 ILE 20 SER 21 ALA 22 ALA 23 GLU 24 LEU 25 ARG 26 HIS 27 VAL 28 MET 29 THR 30 ASN 31 LEU 32 GLY 33 GLU 34 LYS 35 LEU 36 THR 37 ASP 38 GLU 39 GLU 40 VAL 41 ASP 42 GLU 43 MET 44 ILE 45 ARG 46 GLU 47 ALA 48 ASP 49 ILE 50 ASP 51 GLY 52 ASP 53 GLY 54 GLN 55 VAL 56 ASN 57 TYR 58 GLU 59 GLU 60 PHE 61 VAL 62 GLN 63 MET 64 MET 65 THR 66 ALA 67 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-16 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 11440 entity 100.00 72 97.01 100.00 6.79e-38 BMRB 16994 cCaMF92E 100.00 94 98.51 98.51 1.39e-37 BMRB 17881 isolcated_c_domain_of_calmodulin 100.00 71 100.00 100.00 6.11e-39 BMRB 17981 isolcated_c_domain_of_calmodulin 100.00 71 100.00 100.00 6.11e-39 BMRB 17982 isolcated_c_domain_of_calmodulin 100.00 71 100.00 100.00 6.11e-39 BMRB 17983 isolcated_c_domain_of_calmodulin 100.00 71 100.00 100.00 6.11e-39 BMRB 18323 entity 100.00 71 100.00 100.00 6.11e-39 BMRB 19376 "Calmodulin, C-terminal domain" 100.00 75 98.51 98.51 5.36e-38 BMRB 25344 CaM_E140Q_Tr2C 100.00 73 98.51 100.00 1.35e-38 PDB 1CMF "Nmr Solution Structure Of Apo Calmodulin Carboxy-Terminal Domain" 100.00 73 100.00 100.00 6.52e-39 PDB 1CMG "Nmr Solution Structure Of Calcium-Loaded Calmodulin Carboxy- Terminal Domain" 100.00 73 100.00 100.00 6.52e-39 PDB 1F71 "Refined Solution Structure Of Calmodulin C-Terminal Domain" 100.00 67 100.00 100.00 7.39e-39 PDB 1FW4 "Crystal Structure Of E. Coli Fragment Tr2c From Calmodulin To 1.7 A Resolution" 100.00 71 100.00 100.00 6.11e-39 PDB 1J7P "Solution Structure Of Calcium Calmodulin C-Terminal Domain" 100.00 67 100.00 100.00 7.39e-39 PDB 1YRT "Crystal Structure Analysis Of The Adenylyl Cyclaes Catalytic Domain Of Adenylyl Cyclase Toxin Of Bordetella Pertussis In Presen" 100.00 74 100.00 100.00 6.41e-39 PDB 1YRU "Crystal Structure Analysis Of The Adenylyl Cyclaes Catalytic Domain Of Adenylyl Cyclase Toxin Of Bordetella Pertussis In Presen" 100.00 74 100.00 100.00 6.41e-39 PDB 1ZOT "Crystal Structure Analysis Of The CyaaC-Cam With Pmeapp" 98.51 69 100.00 100.00 4.34e-38 PDB 2COL "Crystal Structure Analysis Of CyaaC-Cam With Pyrophosphate" 95.52 67 100.00 100.00 1.45e-36 PDB 2K3S "Haddock-Derived Structure Of The Ch-Domain Of The Smoothelin-Like 1 Complexed With The C-Domain Of Apocalmodulin" 100.00 67 100.00 100.00 7.39e-39 PDB 2KUH "Halothane Binds To Druggable Sites In Calcium-calmodulin: Solution Structure Of Halothane-cam C-terminal Domain" 100.00 67 100.00 100.00 7.39e-39 PDB 2KZ2 "Calmodulin, C-terminal Domain, F92e Mutant" 100.00 94 98.51 98.51 1.39e-37 PDB 2LLQ "Solution Nmr-derived Structure Of Calmodulin C-lobe Bound With Er Alpha Peptide" 100.00 67 100.00 100.00 7.39e-39 PDB 2LQP "Nmr Solution Structure Of The Ca2+-Calmodulin C-Terminal Domain In A Complex With A Peptide (Nscate) From The L-Type Voltage-Ga" 100.00 71 100.00 100.00 6.11e-39 PDB 2RRT "Solution Structure Of Magnesium-Bound Form Of Calmodulin C-Domain E104dE140D MUTANT" 100.00 72 97.01 100.00 6.79e-38 PDB 4BYA "Calmodulin, C-terminal Domain, M144h Mutant" 100.00 75 98.51 98.51 5.36e-38 PDB 4RJD "Tfp Bound In Alternate Orientations To Calcium-saturated Calmodulin C- Domains" 98.51 66 100.00 100.00 4.88e-38 DBJ BAC39089 "unnamed protein product [Mus musculus]" 100.00 80 98.51 98.51 5.87e-38 DBJ BAF45809 "calmodulin, partial [Thunnus thynnus]" 79.10 66 100.00 100.00 6.28e-28 DBJ BAI66109 "calmodulin [Oryzias latipes]" 52.24 56 97.14 97.14 3.92e-14 DBJ BAI66110 "calmodulin [Oryzias latipes]" 52.24 56 97.14 97.14 3.92e-14 DBJ BAI66111 "calmodulin [Oryzias latipes]" 52.24 56 100.00 100.00 4.23e-15 EMBL CAB51566 "calmodulin [Drosophila melanogaster]" 86.57 80 98.28 100.00 3.16e-31 GB AAB25484 "calmodulin=low affinity vasoactive intestinal polypeptide binding protein [swine, liver, Peptide Partial, 34 aa]" 50.75 34 97.06 97.06 5.36e-13 GB AAH10730 "Calm2 protein, partial [Mus musculus]" 100.00 97 100.00 100.00 1.53e-38 GB AAO17827 "calmodulin, partial [Paralichthys olivaceus]" 97.01 65 100.00 100.00 1.02e-37 GB AAQ14324 "calmodulin 1, partial [Sus scrofa]" 100.00 77 100.00 100.00 5.96e-39 GB AAX61134 "calmodulin [Oreochromis mossambicus]" 64.18 43 100.00 100.00 7.44e-21 REF XP_001687795 "Anopheles gambiae str. PEST AGAP012844-PA [Anopheles gambiae str. PEST]" 86.57 98 98.28 100.00 2.17e-31 REF XP_001869425 "calmodulin [Culex quinquefasciatus]" 86.57 66 98.28 100.00 2.40e-31 REF XP_007442524 "PREDICTED: calmodulin-like [Python bivittatus]" 100.00 136 100.00 100.00 4.53e-38 REF XP_009577260 "PREDICTED: calmodulin, partial [Fulmarus glacialis]" 86.57 100 100.00 100.00 3.52e-32 REF XP_010190430 "PREDICTED: calmodulin-like, partial [Mesitornis unicolor]" 100.00 89 100.00 100.00 9.34e-39 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_C '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_C 'recombinant technology' . . . . pET3a $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_C 1 mM '[U-100% 13C; U-100% 15N]' H2O 93 % 'natural abundance' D2O 7 % '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 'chemical shift assignment' 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 C-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 82 1 GLU HA H 4.136 0.012 1 2 82 1 GLU HB2 H 2.136 0.007 1 3 82 1 GLU HB3 H 2.136 0.007 1 4 82 1 GLU H H 8.455 0.003 1 5 82 1 GLU CA C 58.965 0.023 1 6 82 1 GLU CB C 29.538 0.103 1 7 82 1 GLU N N 122.865 0.042 1 8 83 2 GLU H H 8.307 0.004 1 9 83 2 GLU HA H 4.059 0.014 1 10 83 2 GLU HB2 H 2.046 0.063 1 11 83 2 GLU HB3 H 2.046 0.063 1 12 83 2 GLU CA C 59.784 0.162 1 13 83 2 GLU CB C 29.191 0.154 1 14 83 2 GLU N N 119.694 0.044 1 15 84 3 GLU H H 7.675 0.003 1 16 84 3 GLU HA H 4.064 0.099 1 17 84 3 GLU HB2 H 2.229 0.050 2 18 84 3 GLU HB3 H 1.831 0.050 2 19 84 3 GLU CA C 59.505 0.080 1 20 84 3 GLU CB C 30.028 0.401 1 21 84 3 GLU N N 120.715 0.041 1 22 85 4 ILE H H 7.940 0.006 1 23 85 4 ILE HA H 3.866 0.013 1 24 85 4 ILE HB H 2.218 0.007 1 25 85 4 ILE CA C 65.483 0.030 1 26 85 4 ILE CB C 37.465 0.014 1 27 85 4 ILE N N 121.349 0.054 1 28 86 5 ARG H H 8.535 0.010 1 29 86 5 ARG HA H 4.223 0.009 1 30 86 5 ARG HB2 H 2.002 0.077 1 31 86 5 ARG HB3 H 2.002 0.077 1 32 86 5 ARG CA C 60.172 0.028 1 33 86 5 ARG CB C 29.624 0.224 1 34 86 5 ARG N N 122.126 0.045 1 35 87 6 GLU H H 8.232 0.038 1 36 87 6 GLU HA H 4.067 0.017 1 37 87 6 GLU HB2 H 2.202 0.041 1 38 87 6 GLU HB3 H 2.202 0.041 1 39 87 6 GLU CA C 59.261 0.189 1 40 87 6 GLU CB C 29.515 0.063 1 41 87 6 GLU N N 118.362 0.049 1 42 88 7 ALA H H 8.011 0.003 1 43 88 7 ALA HA H 4.205 0.050 1 44 88 7 ALA HB H 1.950 0.004 1 45 88 7 ALA CA C 55.505 0.015 1 46 88 7 ALA CB C 17.919 0.044 1 47 88 7 ALA N N 121.569 0.056 1 48 89 8 PHE H H 8.682 0.007 1 49 89 8 PHE HA H 3.295 0.014 1 50 89 8 PHE HB2 H 3.114 0.050 1 51 89 8 PHE HB3 H 3.114 0.050 1 52 89 8 PHE CA C 62.428 0.115 1 53 89 8 PHE CB C 39.058 0.161 1 54 89 8 PHE N N 119.066 0.044 1 55 90 9 ARG H H 7.803 0.006 1 56 90 9 ARG HA H 3.894 0.010 1 57 90 9 ARG HB2 H 1.986 0.015 1 58 90 9 ARG HB3 H 1.986 0.015 1 59 90 9 ARG CA C 58.779 0.048 1 60 90 9 ARG CB C 30.526 0.146 1 61 90 9 ARG N N 115.506 0.041 1 62 91 10 VAL H H 7.457 0.006 1 63 91 10 VAL HA H 3.498 0.013 1 64 91 10 VAL HB H 2.174 0.011 1 65 91 10 VAL CA C 65.886 0.083 1 66 91 10 VAL CB C 31.135 0.098 1 67 91 10 VAL N N 118.528 0.043 1 68 92 11 PHE H H 7.119 0.004 1 69 92 11 PHE HA H 4.182 0.004 1 70 92 11 PHE HB2 H 2.731 0.001 1 71 92 11 PHE HB3 H 2.731 0.001 1 72 92 11 PHE CA C 60.728 0.065 1 73 92 11 PHE CB C 41.596 0.017 1 74 92 11 PHE N N 114.999 0.063 1 75 93 12 ASP H H 7.966 0.006 1 76 93 12 ASP HA H 4.609 0.010 1 77 93 12 ASP HB2 H 2.247 0.002 2 78 93 12 ASP HB3 H 1.342 0.006 2 79 93 12 ASP CA C 52.575 0.039 1 80 93 12 ASP CB C 38.699 0.022 1 81 93 12 ASP N N 116.105 0.096 1 82 94 13 LYS H H 7.912 0.005 1 83 94 13 LYS HA H 3.956 0.009 1 84 94 13 LYS HB2 H 1.845 0.029 1 85 94 13 LYS HB3 H 1.845 0.029 1 86 94 13 LYS CA C 59.124 0.081 1 87 94 13 LYS CB C 32.783 0.012 1 88 94 13 LYS N N 126.306 0.053 1 89 95 14 ASP H H 8.210 0.008 1 90 95 14 ASP HA H 4.574 0.005 1 91 95 14 ASP HB2 H 3.107 0.012 2 92 95 14 ASP HB3 H 2.664 0.002 2 93 95 14 ASP CA C 53.094 0.098 1 94 95 14 ASP CB C 39.625 0.062 1 95 95 14 ASP N N 114.408 0.030 1 96 96 15 GLY H H 7.789 0.004 1 97 96 15 GLY HA2 H 3.848 0.010 1 98 96 15 GLY HA3 H 3.848 0.010 1 99 96 15 GLY CA C 47.204 0.017 1 100 96 15 GLY N N 109.216 0.050 1 101 97 16 ASN H H 8.376 0.005 1 102 97 16 ASN HA H 4.670 0.009 1 103 97 16 ASN HB2 H 3.432 0.005 2 104 97 16 ASN HB3 H 2.694 0.008 2 105 97 16 ASN CA C 52.817 0.044 1 106 97 16 ASN CB C 38.260 0.027 1 107 97 16 ASN N N 119.756 0.040 1 108 98 17 GLY H H 10.652 0.003 1 109 98 17 GLY HA2 H 4.097 0.050 2 110 98 17 GLY HA3 H 3.479 0.005 2 111 98 17 GLY CA C 45.075 0.036 1 112 98 17 GLY N N 112.788 0.048 1 113 99 18 TYR H H 7.674 0.005 1 114 99 18 TYR HA H 5.061 0.009 1 115 99 18 TYR HB2 H 2.556 0.006 1 116 99 18 TYR HB3 H 2.556 0.006 1 117 99 18 TYR CA C 56.262 0.061 1 118 99 18 TYR CB C 43.007 0.078 1 119 99 18 TYR N N 116.107 0.039 1 120 100 19 ILE H H 10.172 0.004 1 121 100 19 ILE HA H 4.720 0.005 1 122 100 19 ILE HB H 1.976 0.003 1 123 100 19 ILE CA C 61.231 0.069 1 124 100 19 ILE CB C 39.342 0.033 1 125 100 19 ILE N N 127.280 0.042 1 126 101 20 SER H H 8.978 0.009 1 127 101 20 SER HA H 4.959 0.009 1 128 101 20 SER HB2 H 4.451 0.003 2 129 101 20 SER HB3 H 4.008 0.004 2 130 101 20 SER CA C 55.629 0.164 1 131 101 20 SER CB C 66.984 0.036 1 132 101 20 SER N N 123.721 0.072 1 133 102 21 ALA H H 9.212 0.004 1 134 102 21 ALA HA H 3.920 0.002 1 135 102 21 ALA HB H 1.496 0.008 1 136 102 21 ALA CA C 55.987 0.110 1 137 102 21 ALA CB C 18.036 0.058 1 138 102 21 ALA N N 123.086 0.042 1 139 103 22 ALA H H 8.234 0.003 1 140 103 22 ALA HA H 4.066 0.050 1 141 103 22 ALA HB H 1.442 0.006 1 142 103 22 ALA CA C 55.277 0.143 1 143 103 22 ALA CB C 18.403 0.055 1 144 103 22 ALA N N 118.515 0.024 1 145 104 23 GLU H H 7.863 0.004 1 146 104 23 GLU HA H 4.052 0.017 1 147 104 23 GLU HB2 H 2.580 0.003 1 148 104 23 GLU HB3 H 2.580 0.003 1 149 104 23 GLU CA C 59.617 0.067 1 150 104 23 GLU CB C 29.263 0.121 1 151 104 23 GLU N N 120.368 0.035 1 152 105 24 LEU H H 8.502 0.005 1 153 105 24 LEU HA H 4.187 0.010 1 154 105 24 LEU HB2 H 1.912 0.005 2 155 105 24 LEU HB3 H 1.373 0.025 2 156 105 24 LEU CA C 58.561 0.026 1 157 105 24 LEU CB C 42.122 0.018 1 158 105 24 LEU N N 121.416 0.105 1 159 106 25 ARG H H 8.691 0.006 1 160 106 25 ARG HA H 3.710 0.007 1 161 106 25 ARG HB2 H 1.989 0.010 1 162 106 25 ARG HB3 H 1.989 0.010 1 163 106 25 ARG CA C 60.063 0.129 1 164 106 25 ARG CB C 30.399 0.008 1 165 106 25 ARG N N 118.344 0.020 1 166 107 26 HIS H H 7.960 0.002 1 167 107 26 HIS HA H 4.307 0.050 1 168 107 26 HIS HB2 H 3.336 0.050 1 169 107 26 HIS HB3 H 3.336 0.050 1 170 107 26 HIS CA C 60.105 0.100 1 171 107 26 HIS CB C 30.761 0.100 1 172 107 26 HIS N N 119.487 0.070 1 173 108 27 VAL H H 7.896 0.030 1 174 108 27 VAL HA H 3.513 0.011 1 175 108 27 VAL HB H 1.974 0.050 1 176 108 27 VAL CA C 66.746 0.054 1 177 108 27 VAL CB C 31.783 0.029 1 178 108 27 VAL N N 119.546 0.413 1 179 109 28 MET H H 8.348 0.005 1 180 109 28 MET HA H 4.359 0.004 1 181 109 28 MET HB2 H 2.075 0.025 1 182 109 28 MET HB3 H 2.075 0.025 1 183 109 28 MET CA C 57.020 0.013 1 184 109 28 MET CB C 29.108 0.185 1 185 109 28 MET N N 115.613 0.064 1 186 110 29 THR H H 8.318 0.003 1 187 110 29 THR HA H 4.115 0.050 1 188 110 29 THR CA C 66.511 0.084 1 189 110 29 THR CB C 68.667 0.059 1 190 110 29 THR N N 116.414 0.027 1 191 111 30 ASN H H 7.792 0.006 1 192 111 30 ASN HA H 4.476 0.003 1 193 111 30 ASN HB2 H 2.838 0.007 1 194 111 30 ASN HB3 H 2.838 0.007 1 195 111 30 ASN CA C 55.892 0.021 1 196 111 30 ASN CB C 38.279 0.090 1 197 111 30 ASN N N 123.002 0.052 1 198 112 31 LEU H H 7.788 0.005 1 199 112 31 LEU HA H 4.331 0.010 1 200 112 31 LEU HB2 H 1.930 0.050 2 201 112 31 LEU HB3 H 1.766 0.002 2 202 112 31 LEU CA C 55.619 0.021 1 203 112 31 LEU CB C 42.190 0.035 1 204 112 31 LEU N N 119.010 0.047 1 205 113 32 GLY H H 7.816 0.002 1 206 113 32 GLY HA2 H 4.271 0.050 2 207 113 32 GLY HA3 H 3.715 0.005 2 208 113 32 GLY CA C 45.330 0.009 1 209 113 32 GLY N N 106.844 0.032 1 210 114 33 GLU H H 7.888 0.009 1 211 114 33 GLU HA H 4.454 0.050 1 212 114 33 GLU HB2 H 1.879 0.050 2 213 114 33 GLU HB3 H 1.618 0.050 2 214 114 33 GLU CA C 55.014 0.044 1 215 114 33 GLU CB C 30.494 0.036 1 216 114 33 GLU N N 120.325 0.043 1 217 115 34 LYS H H 8.576 0.006 1 218 115 34 LYS HA H 4.401 0.009 1 219 115 34 LYS HB2 H 1.719 0.004 1 220 115 34 LYS HB3 H 1.719 0.004 1 221 115 34 LYS CA C 55.500 0.143 1 222 115 34 LYS CB C 31.970 0.032 1 223 115 34 LYS N N 125.103 0.026 1 224 116 35 LEU H H 8.002 0.003 1 225 116 35 LEU HA H 4.759 0.004 1 226 116 35 LEU HB2 H 1.502 0.004 1 227 116 35 LEU HB3 H 1.502 0.004 1 228 116 35 LEU CA C 54.130 0.035 1 229 116 35 LEU CB C 44.629 0.057 1 230 116 35 LEU N N 124.861 0.042 1 231 117 36 THR H H 9.238 0.003 1 232 117 36 THR HA H 4.601 0.141 1 233 117 36 THR HB H 4.457 0.050 1 234 117 36 THR CA C 60.777 0.004 1 235 117 36 THR CB C 71.180 0.032 1 236 117 36 THR N N 114.594 0.053 1 237 118 37 ASP H H 8.854 0.002 1 238 118 37 ASP HA H 4.216 0.008 1 239 118 37 ASP HB2 H 2.654 0.081 1 240 118 37 ASP HB3 H 2.654 0.081 1 241 118 37 ASP CA C 58.138 0.068 1 242 118 37 ASP CB C 39.658 0.101 1 243 118 37 ASP N N 121.017 0.061 1 244 119 38 GLU H H 8.629 0.006 1 245 119 38 GLU HA H 4.113 0.009 1 246 119 38 GLU HB2 H 2.058 0.019 1 247 119 38 GLU HB3 H 2.058 0.019 1 248 119 38 GLU CA C 59.919 0.061 1 249 119 38 GLU CB C 29.132 0.051 1 250 119 38 GLU N N 119.262 0.064 1 251 120 39 GLU H H 8.097 0.003 1 252 120 39 GLU HA H 4.074 0.149 1 253 120 39 GLU HB2 H 2.073 0.224 1 254 120 39 GLU HB3 H 2.073 0.224 1 255 120 39 GLU CA C 59.391 0.150 1 256 120 39 GLU CB C 30.211 0.431 1 257 120 39 GLU N N 118.567 0.041 1 258 121 40 VAL H H 7.969 0.004 1 259 121 40 VAL HA H 3.465 0.005 1 260 121 40 VAL HB H 2.193 0.016 1 261 121 40 VAL CA C 66.809 0.086 1 262 121 40 VAL CB C 31.587 0.100 1 263 121 40 VAL N N 120.686 0.050 1 264 122 41 ASP H H 7.972 0.005 1 265 122 41 ASP HA H 4.348 0.050 1 266 122 41 ASP HB2 H 2.737 0.050 1 267 122 41 ASP HB3 H 2.737 0.050 1 268 122 41 ASP CA C 57.868 0.085 1 269 122 41 ASP CB C 40.541 0.095 1 270 122 41 ASP N N 119.330 0.045 1 271 123 42 GLU H H 8.016 0.021 1 272 123 42 GLU HA H 3.975 0.050 1 273 123 42 GLU HB2 H 2.153 0.050 1 274 123 42 GLU HB3 H 2.153 0.050 1 275 123 42 GLU CA C 59.521 0.007 1 276 123 42 GLU CB C 29.566 0.090 1 277 123 42 GLU N N 119.682 0.105 1 278 124 43 MET H H 7.825 0.007 1 279 124 43 MET HA H 4.123 0.050 1 280 124 43 MET HB2 H 2.131 0.011 1 281 124 43 MET HB3 H 2.131 0.011 1 282 124 43 MET CA C 60.111 0.100 1 283 124 43 MET CB C 33.358 0.100 1 284 124 43 MET N N 119.466 0.061 1 285 125 44 ILE H H 7.952 0.006 1 286 125 44 ILE HA H 3.821 0.011 1 287 125 44 ILE HB H 2.309 0.004 1 288 125 44 ILE CA C 63.732 0.042 1 289 125 44 ILE CB C 36.277 0.088 1 290 125 44 ILE N N 119.195 0.022 1 291 126 45 ARG H H 8.492 0.006 1 292 126 45 ARG HA H 4.063 0.023 1 293 126 45 ARG HB2 H 1.928 0.001 1 294 126 45 ARG HB3 H 1.928 0.001 1 295 126 45 ARG CA C 59.825 0.035 1 296 126 45 ARG CB C 30.427 0.087 1 297 126 45 ARG N N 118.673 0.080 1 298 127 46 GLU H H 7.944 0.005 1 299 127 46 GLU HA H 4.036 0.007 1 300 127 46 GLU HB2 H 2.229 0.015 1 301 127 46 GLU HB3 H 2.229 0.015 1 302 127 46 GLU CA C 58.676 0.013 1 303 127 46 GLU CB C 29.842 0.034 1 304 127 46 GLU N N 116.432 0.044 1 305 128 47 ALA H H 7.195 0.002 1 306 128 47 ALA HA H 4.466 0.050 1 307 128 47 ALA HB H 1.290 0.003 1 308 128 47 ALA CA C 51.798 0.022 1 309 128 47 ALA CB C 22.115 0.035 1 310 128 47 ALA N N 118.021 0.055 1 311 129 48 ASP H H 8.024 0.003 1 312 129 48 ASP HA H 4.494 0.050 1 313 129 48 ASP HB2 H 2.856 0.050 2 314 129 48 ASP HB3 H 2.518 0.050 2 315 129 48 ASP CA C 54.472 0.027 1 316 129 48 ASP CB C 40.753 0.019 1 317 129 48 ASP N N 117.984 0.043 1 318 130 49 ILE H H 8.302 0.009 1 319 130 49 ILE HA H 3.918 0.014 1 320 130 49 ILE HB H 1.987 0.008 1 321 130 49 ILE CA C 63.240 0.100 1 322 130 49 ILE CB C 38.809 0.100 1 323 130 49 ILE N N 127.861 0.047 1 324 131 50 ASP H H 8.350 0.005 1 325 131 50 ASP HA H 4.541 0.050 1 326 131 50 ASP HB2 H 3.103 0.050 2 327 131 50 ASP HB3 H 2.657 0.050 2 328 131 50 ASP CA C 54.045 0.004 1 329 131 50 ASP CB C 39.947 0.003 1 330 131 50 ASP N N 116.838 0.068 1 331 132 51 GLY H H 7.634 0.004 1 332 132 51 GLY HA2 H 4.001 0.050 2 333 132 51 GLY HA3 H 3.827 0.050 2 334 132 51 GLY CA C 47.528 0.023 1 335 132 51 GLY N N 108.737 0.070 1 336 133 52 ASP H H 8.390 0.005 1 337 133 52 ASP HA H 4.486 0.002 1 338 133 52 ASP HB2 H 2.981 0.012 2 339 133 52 ASP HB3 H 2.530 0.001 2 340 133 52 ASP CA C 53.799 0.011 1 341 133 52 ASP CB C 40.223 0.030 1 342 133 52 ASP N N 120.912 0.042 1 343 134 53 GLY H H 10.276 0.003 1 344 134 53 GLY HA2 H 4.077 0.050 2 345 134 53 GLY HA3 H 3.453 0.009 2 346 134 53 GLY CA C 45.957 0.033 1 347 134 53 GLY N N 112.792 0.045 1 348 135 54 GLN H H 7.993 0.004 1 349 135 54 GLN HA H 4.960 0.002 1 350 135 54 GLN HB2 H 2.035 0.050 2 351 135 54 GLN HB3 H 1.762 0.050 2 352 135 54 GLN CA C 53.311 0.016 1 353 135 54 GLN CB C 32.662 0.099 1 354 135 54 GLN N N 115.190 0.027 1 355 136 55 VAL H H 9.081 0.006 1 356 136 55 VAL HA H 5.230 0.011 1 357 136 55 VAL HB H 2.372 0.002 1 358 136 55 VAL CA C 61.782 0.093 1 359 136 55 VAL CB C 33.899 0.045 1 360 136 55 VAL N N 125.623 0.039 1 361 137 56 ASN H H 9.602 0.010 1 362 137 56 ASN HA H 5.331 0.007 1 363 137 56 ASN HB2 H 3.229 0.050 2 364 137 56 ASN HB3 H 3.137 0.050 2 365 137 56 ASN CA C 51.131 0.093 1 366 137 56 ASN CB C 38.423 0.028 1 367 137 56 ASN N N 129.390 0.071 1 368 138 57 TYR H H 8.361 0.003 1 369 138 57 TYR HA H 3.400 0.009 1 370 138 57 TYR HB2 H 2.399 0.050 1 371 138 57 TYR HB3 H 2.399 0.050 1 372 138 57 TYR CA C 62.542 0.033 1 373 138 57 TYR CB C 37.957 0.191 1 374 138 57 TYR N N 118.471 0.053 1 375 139 58 GLU H H 8.061 0.004 1 376 139 58 GLU HA H 3.634 0.007 1 377 139 58 GLU HB2 H 2.069 0.050 2 378 139 58 GLU HB3 H 1.951 0.050 2 379 139 58 GLU CA C 60.285 0.017 1 380 139 58 GLU CB C 28.798 0.074 1 381 139 58 GLU N N 118.571 0.026 1 382 140 59 GLU H H 8.699 0.002 1 383 140 59 GLU HA H 3.882 0.050 1 384 140 59 GLU HB2 H 2.506 0.050 2 385 140 59 GLU HB3 H 2.248 0.050 2 386 140 59 GLU CA C 58.783 0.203 1 387 140 59 GLU CB C 29.693 0.097 1 388 140 59 GLU N N 119.901 0.075 1 389 141 60 PHE H H 8.604 0.005 1 390 141 60 PHE HA H 3.555 0.050 1 391 141 60 PHE HB2 H 3.267 0.050 1 392 141 60 PHE HB3 H 3.267 0.050 1 393 141 60 PHE CA C 61.934 0.100 1 394 141 60 PHE CB C 40.046 0.100 1 395 141 60 PHE N N 123.530 0.047 1 396 142 61 VAL H H 8.728 0.006 1 397 142 61 VAL HA H 3.039 0.008 1 398 142 61 VAL HB H 1.776 0.010 1 399 142 61 VAL CA C 67.003 0.083 1 400 142 61 VAL CB C 31.519 0.088 1 401 142 61 VAL N N 119.574 0.020 1 402 143 62 GLN H H 7.528 0.008 1 403 143 62 GLN HA H 3.836 0.050 1 404 143 62 GLN HB2 H 2.048 0.050 1 405 143 62 GLN HB3 H 2.048 0.050 1 406 143 62 GLN CA C 58.888 0.100 1 407 143 62 GLN CB C 28.024 0.023 1 408 143 62 GLN N N 118.463 0.037 1 409 144 63 MET H H 7.299 0.007 1 410 144 63 MET HA H 4.188 0.008 1 411 144 63 MET HB2 H 1.611 0.050 1 412 144 63 MET HB3 H 1.611 0.050 1 413 144 63 MET CA C 56.830 0.165 1 414 144 63 MET CB C 31.919 0.133 1 415 144 63 MET N N 117.042 0.056 1 416 145 64 MET H H 7.727 0.007 1 417 145 64 MET HA H 4.297 0.017 1 418 145 64 MET HB2 H 1.752 0.020 1 419 145 64 MET HB3 H 1.752 0.020 1 420 145 64 MET CA C 55.443 0.033 1 421 145 64 MET CB C 33.556 0.041 1 422 145 64 MET N N 115.614 0.031 1 423 146 65 THR H H 7.591 0.003 1 424 146 65 THR HA H 4.283 0.019 1 425 146 65 THR CA C 62.323 0.076 1 426 146 65 THR CB C 70.214 0.022 1 427 146 65 THR N N 110.331 0.124 1 428 147 66 ALA H H 7.564 0.003 1 429 147 66 ALA HA H 4.319 0.008 1 430 147 66 ALA HB H 1.422 0.007 1 431 147 66 ALA CA C 52.896 0.076 1 432 147 66 ALA CB C 19.066 0.035 1 433 147 66 ALA N N 126.381 0.078 1 434 148 67 LYS H H 7.710 0.003 1 435 148 67 LYS HA H 4.165 0.050 1 436 148 67 LYS HB2 H 1.795 0.050 1 437 148 67 LYS HB3 H 1.795 0.050 1 438 148 67 LYS CA C 57.475 0.100 1 439 148 67 LYS CB C 33.767 0.100 1 440 148 67 LYS N N 125.684 0.054 1 stop_ save_