data_6788 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Ser133-phosphorylated KID domain ; _BMRB_accession_number 6788 _BMRB_flat_file_name bmr6788.str _Entry_type original _Submission_date 2005-08-23 _Accession_date 2005-08-24 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; kinase inducible domain of the rat c-AMP response element binding protein-CREB residues 101-160 with Ser133 phosphorylated ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Radhakrishnan Ishwar . . 2 Perez-Alvarado Gabriela C. . 3 Dyson H. Jane . 4 Wright Peter E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 117 "13C chemical shifts" 177 "15N chemical shifts" 56 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-10-20 original author . stop_ _Original_release_date 2005-10-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Radhakrishnan, I., Perez-Alvarado, G. C., Dyson, H. J. and Wright, P.E. Conformational preferences in the Ser133-phosphorylated and non-phosphorylated forms of the kinase inducible transactivation domain of CREB. (1998) FEBS Letters 430, 317-322. ; _Citation_title ; Conformational preferences in the Ser133-phosphorylated and non-phosphorylated forms of the kinase inducible transactivation domain of CREB ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 9688563 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Radhakrishnan Ishwar . . 2 Perez-Alvarado Gabriela C. . 3 Dyson H. Jane . 4 Wright Peter E. . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_volume 430 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 317 _Page_last 322 _Year 1998 _Details . loop_ _Keyword ; protein phosphorylation, conformational change, transactivation domain structure, nuclear magnetic resonance spectroscopy ; 'protein-protein interaction, transcription activation' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Ser133-phosphorylated KID' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Ser133-phosphorylated KID' $Ser133-phosphorylated_kinase_inducible_domain_of_CREB stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'not present' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'Ser133-phosphorylated KID' stop_ loop_ _Biological_function 'kinase inducible transactivation domain' stop_ _Database_query_date . _Details 'Ser133-phosphorylated Kinase inducible domain of CREB' save_ ######################## # Monomeric polymers # ######################## save_Ser133-phosphorylated_kinase_inducible_domain_of_CREB _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Ser133-phosphorylated KID domain' _Molecular_mass 6879 _Mol_thiol_state 'not present' loop_ _Biological_function 'transcriptional activation' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 60 _Mol_residue_sequence ; QISTIAESEDSQESVDSVTD SQKRREILSRRPXYRKILND LSSDAPGVPRIEEEKSEEET ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 101 GLN 2 102 ILE 3 103 SER 4 104 THR 5 105 ILE 6 106 ALA 7 107 GLU 8 108 SER 9 109 GLU 10 110 ASP 11 111 SER 12 112 GLN 13 113 GLU 14 114 SER 15 115 VAL 16 116 ASP 17 117 SER 18 118 VAL 19 119 THR 20 120 ASP 21 121 SER 22 122 GLN 23 123 LYS 24 124 ARG 25 125 ARG 26 126 GLU 27 127 ILE 28 128 LEU 29 129 SER 30 130 ARG 31 131 ARG 32 132 PRO 33 133 SEP 34 134 TYR 35 135 ARG 36 136 LYS 37 137 ILE 38 138 LEU 39 139 ASN 40 140 ASP 41 141 LEU 42 142 SER 43 143 SER 44 144 ASP 45 145 ALA 46 146 PRO 47 147 GLY 48 148 VAL 49 149 PRO 50 150 ARG 51 151 ILE 52 152 GLU 53 153 GLU 54 154 GLU 55 155 LYS 56 156 SER 57 157 GLU 58 158 GLU 59 159 GLU 60 160 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 18695 KIX_3 56.67 34 100.00 100.00 2.09e-13 BMRB 6784 kinase_inducible_domain_of_CREB 100.00 60 98.33 98.33 1.45e-30 PDB 2LXT "Allosteric Communication In The Kix Domain Proceeds Through Dynamic Re-packing Of The Hydrophobic Core" 56.67 34 100.00 100.00 2.09e-13 DBJ BAA36482 "CREB [Taeniopygia guttata]" 100.00 327 98.33 98.33 1.16e-29 DBJ BAC32173 "unnamed protein product [Mus musculus]" 100.00 327 98.33 98.33 1.31e-29 DBJ BAC32174 "unnamed protein product [Mus musculus]" 100.00 327 98.33 98.33 1.31e-29 DBJ BAG11405 "cAMP response element-binding protein [synthetic construct]" 100.00 341 98.33 98.33 1.56e-29 DBJ BAG35615 "unnamed protein product [Homo sapiens]" 100.00 341 98.33 98.33 1.56e-29 EMBL CAA32890 "unnamed protein product [Rattus norvegicus]" 100.00 341 98.33 98.33 1.73e-29 EMBL CAA39151 "CREB protein [Homo sapiens]" 100.00 341 98.33 98.33 1.56e-29 EMBL CAA40347 "CREB2 [Bos taurus]" 100.00 325 98.33 98.33 1.43e-29 EMBL CAA42620 "delta CREB [Homo sapiens]" 98.33 327 98.31 98.31 7.35e-29 EMBL CAA47953 "c-AMP-responsive-element binding protein delta [Mus musculus]" 100.00 327 98.33 98.33 1.31e-29 GB AAA35715 "transactivator protein [Homo sapiens]" 100.00 327 98.33 98.33 1.34e-29 GB AAA35716 "active transcription factor CREB-A [Homo sapiens]" 100.00 327 98.33 98.33 1.34e-29 GB AAA35717 "active transcription factor CREB-B [Homo sapiens]" 100.00 341 98.33 98.33 1.56e-29 GB AAA37456 "cAMP respone element binding protein [Mus musculus]" 100.00 341 98.33 98.33 1.68e-29 GB AAB20597 "CREB327 [Homo sapiens]" 100.00 327 98.33 98.33 1.34e-29 PIR A40120 "cAMP-responsive enhancer-binding protein CREB - human" 100.00 326 98.33 98.33 1.45e-29 PRF 1504306A "cAMP regulated nuclear factor CREB" 100.00 341 98.33 98.33 1.73e-29 REF NP_001032815 "cyclic AMP-responsive element-binding protein 1 isoform C [Mus musculus]" 100.00 287 98.33 98.33 1.36e-29 REF NP_001041721 "cyclic AMP-responsive element-binding protein 1 [Taeniopygia guttata]" 100.00 327 98.33 98.33 1.16e-29 REF NP_001093399 "cyclic AMP-responsive element-binding protein 1 [Sus scrofa]" 100.00 327 98.33 98.33 1.34e-29 REF NP_001153276 "cyclic AMP-responsive element-binding protein 1 [Pongo abelii]" 100.00 341 98.33 98.33 1.59e-29 REF NP_001248049 "cyclic AMP-responsive element-binding protein 1 [Macaca mulatta]" 100.00 341 98.33 98.33 1.56e-29 SP P15337 "RecName: Full=Cyclic AMP-responsive element-binding protein 1; Short=CREB-1; Short=cAMP-responsive element-binding protein 1 [R" 100.00 341 98.33 98.33 1.73e-29 SP P16220 "RecName: Full=Cyclic AMP-responsive element-binding protein 1; Short=CREB-1; Short=cAMP-responsive element-binding protein 1 [H" 100.00 341 98.33 98.33 1.56e-29 SP P27925 "RecName: Full=Cyclic AMP-responsive element-binding protein 1; Short=CREB-1; Short=cAMP-responsive element-binding protein 1; A" 100.00 325 98.33 98.33 1.43e-29 SP Q01147 "RecName: Full=Cyclic AMP-responsive element-binding protein 1; Short=CREB-1; Short=cAMP-responsive element-binding protein 1 [M" 100.00 341 98.33 98.33 1.68e-29 TPG DAA32469 "TPA: cyclic AMP-responsive element-binding protein 1 [Bos taurus]" 100.00 325 98.33 98.33 1.43e-29 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_SEP _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common PHOSPHOSERINE _BMRB_code . _PDB_code SEP _Standard_residue_derivative . _Molecular_mass 185.072 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Oct 19 17:03:21 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? OG OG O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HXT HXT H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB OG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING OG P ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HOP2 ? ? SING O3P HOP3 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Organelle _Gene_mnemonic $Ser133-phosphorylated_kinase_inducible_domain_of_CREB rat 10116 Eukaryota Metazoa Rattus norvegicus nucleus CREBalpha stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name _Vendor_name $Ser133-phosphorylated_kinase_inducible_domain_of_CREB 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) plasmid pET-24a Novagen stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'pKID, 20 mM Tris-d11, acetate-d4, pH 6.6, 50 mM NaCl, 0.2% NaN3, 90 % H2O, 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Ser133-phosphorylated_kinase_inducible_domain_of_CREB 1.2 mM 1.2 1.5 [U-15N] Tris-d11 20 mM . . . NaCl 50 mM . . . NaN3 0.2 % . . . H2O 90 % . . . D2O 10 % . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'pKID, 20 mM Tris-d11, acetate-d4, pH 6.6, 50 mM NaCl, 0.2% NaN3, 90 % H2O, 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Ser133-phosphorylated_kinase_inducible_domain_of_CREB 1.2 mM 1.2 1.5 '[U-15N; U-13C]' Tris-d11 20 mM . . . NaCl 50 mM . . . NaN3 0.2 % . . . H2O 90 % . . . D2O 10 % . . . stop_ save_ ############################ # Computer software used # ############################ save_Felix95 _Saveframe_category software _Name Felix95 _Version Felix95 loop_ _Vendor _Address _Electronic_address Molecular_Simulations_Inc.,_San_Diego . . stop_ _Details . save_ save_Felix97 _Saveframe_category software _Name Felix97 _Version Felix97 loop_ _Vendor _Address _Electronic_address Molecular_Simulations_Inc.,_San_Diego . . stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 _Details . save_ save_500MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _Sample_label $sample_1 save_ save_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_2 save_ save_CBCA(CO)HN_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)HN _Sample_label $sample_2 save_ save_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_2 save_ save_HCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HCACO _Sample_label $sample_1 save_ save_15N-TOCSY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-TOCSY-HSQC _Sample_label $sample_1 save_ save_15N-NOESY-HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-NOESY-HSQC _Sample_label $sample_1 save_ save_13C-HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-HSQC _Sample_label $sample_2 save_ save_15N-HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N13CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCACB _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N13CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_CBCA(CO)HN _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)HN _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_HCACO _Saveframe_category NMR_applied_experiment _Experiment_name HCACO _BMRB_pulse_sequence_accession_number . _Details . save_ save_15N-TOCSY-HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 15N-TOCSY-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_15N-NOESY-HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 15N-NOESY-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_13C-HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 13C-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 0.5 mM pH 6.6 0.05 pH pressure 1 0.2 atm temperature 288 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Felix95 $Felix97 stop_ loop_ _Experiment_label 15N-HSQC HNCACB CBCA(CO)HN HNCO HCACO 15N-TOCSY-HSQC 15N-NOESY-HSQC 13C-HSQC stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'Ser133-phosphorylated KID' _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 1 101 1 GLN HA H 4.43 0.02 . 2 101 1 GLN C C 175.43 0.08 . 3 101 1 GLN CA C 55.74 0.08 . 4 101 1 GLN CB C 29.79 0.08 . 5 102 2 ILE H H 8.49 0.02 . 6 102 2 ILE HA H 4.19 0.02 . 7 102 2 ILE C C 176.26 0.08 . 8 102 2 ILE CA C 61.28 0.08 . 9 102 2 ILE CB C 38.87 0.08 . 10 102 2 ILE N N 123.76 0.07 . 11 103 3 SER H H 8.53 0.02 . 12 103 3 SER HA H 4.54 0.02 . 13 103 3 SER C C 174.68 0.08 . 14 103 3 SER CA C 58.17 0.08 . 15 103 3 SER CB C 63.95 0.08 . 16 103 3 SER N N 120.22 0.07 . 17 104 4 THR H H 8.30 0.02 . 18 104 4 THR HA H 4.35 0.02 . 19 104 4 THR C C 174.47 0.08 . 20 104 4 THR CA C 61.82 0.08 . 21 104 4 THR CB C 69.76 0.08 . 22 104 4 THR N N 116.56 0.07 . 23 105 5 ILE H H 8.15 0.02 . 24 105 5 ILE HA H 4.13 0.02 . 25 105 5 ILE C C 175.9 0.08 . 26 105 5 ILE CA C 61.19 0.08 . 27 105 5 ILE CB C 38.71 0.08 . 28 105 5 ILE N N 123.03 0.07 . 29 106 6 ALA H H 8.42 0.02 . 30 106 6 ALA HA H 4.29 0.02 . 31 106 6 ALA C C 177.70 0.08 . 32 106 6 ALA CA C 52.51 0.08 . 33 106 6 ALA CB C 19.33 0.08 . 34 106 6 ALA N N 128.47 0.07 . 35 107 7 GLU H H 8.45 0.02 . 36 107 7 GLU HA H 4.24 0.02 . 37 107 7 GLU C C 176.62 0.08 . 38 107 7 GLU CA C 56.66 0.08 . 39 107 7 GLU CB C 30.32 0.08 . 40 107 7 GLU N N 120.55 0.07 . 41 108 8 SER H H 8.32 0.02 . 42 108 8 SER HA H 4.42 0.02 . 43 108 8 SER C C 174.71 0.08 . 44 108 8 SER CA C 58.34 0.08 . 45 108 8 SER CB C 64.11 0.08 . 46 108 8 SER N N 116.32 0.07 . 47 109 9 GLU H H 8.57 0.02 . 48 109 9 GLU HA H 4.29 0.02 . 49 109 9 GLU C C 176.33 0.08 . 50 109 9 GLU CA C 56.76 0.08 . 51 109 9 GLU CB C 30.33 0.08 . 52 109 9 GLU N N 122.93 0.07 . 53 110 10 ASP H H 8.39 0.02 . 54 110 10 ASP HA H 4.60 0.02 . 55 110 10 ASP C C 176.39 0.08 . 56 110 10 ASP CA C 54.44 0.08 . 57 110 10 ASP CB C 41.22 0.08 . 58 110 10 ASP N N 121.13 0.07 . 59 111 11 SER H H 8.29 0.02 . 60 111 11 SER HA H 4.40 0.02 . 61 111 11 SER C C 174.83 0.08 . 62 111 11 SER CA C 58.55 0.08 . 63 111 11 SER CB C 63.65 0.08 . 64 111 11 SER N N 116.37 0.07 . 65 112 12 GLN H H 8.49 0.02 . 66 112 12 GLN HA H 4.30 0.02 . 67 112 12 GLN C C 176.08 0.08 . 68 112 12 GLN CA C 56.01 0.08 . 69 112 12 GLN CB C 29.43 0.08 . 70 112 12 GLN N N 122.09 0.07 . 71 113 13 GLU H H 8.43 0.02 . 72 113 13 GLU HA H 4.25 0.02 . 73 113 13 GLU C C 176.60 0.08 . 74 113 13 GLU CA C 56.80 0.08 . 75 113 13 GLU CB C 30.35 0.08 . 76 113 13 GLU N N 121.59 0.07 . 77 114 14 SER H H 8.43 0.02 . 78 114 14 SER HA H 4.46 0.02 . 79 114 14 SER C C 174.20 0.08 . 80 114 14 SER CA C 58.40 0.08 . 81 114 14 SER CB C 63.85 0.08 . 82 114 14 SER N N 117.15 0.07 . 83 115 15 VAL H H 8.30 0.02 . 84 115 15 VAL HA H 4.12 0.02 . 85 115 15 VAL C C 176.19 0.08 . 86 115 15 VAL CA C 62.71 0.08 . 87 115 15 VAL CB C 32.64 0.08 . 88 115 15 VAL N N 121.83 0.07 . 89 116 16 ASP H H 8.39 0.02 . 90 116 16 ASP HA H 4.60 0.02 . 91 116 16 ASP C C 176.39 0.08 . 92 116 16 ASP CA C 54.59 0.08 . 93 116 16 ASP CB C 41.22 0.08 . 94 116 16 ASP N N 122.88 0.07 . 95 117 17 SER H H 8.26 0.02 . 96 117 17 SER HA H 4.41 0.02 . 97 117 17 SER C C 175.08 0.08 . 98 117 17 SER CA C 58.85 0.08 . 99 117 17 SER CB C 63.80 0.08 . 100 117 17 SER N N 116.14 0.07 . 101 118 18 VAL H H 8.19 0.02 . 102 118 18 VAL HA H 4.10 0.02 . 103 118 18 VAL C C 177.08 0.08 . 104 118 18 VAL CA C 63.33 0.08 . 105 118 18 VAL CB C 32.36 0.08 . 106 118 18 VAL N N 122.09 0.07 . 107 119 19 THR H H 8.22 0.02 . 108 119 19 THR HA H 4.23 0.02 . 109 119 19 THR C C 175.14 0.08 . 110 119 19 THR CA C 62.91 0.08 . 111 119 19 THR CB C 69.57 0.08 . 112 119 19 THR N N 116.93 0.07 . 113 120 20 ASP H H 8.36 0.02 . 114 120 20 ASP HA H 4.54 0.02 . 115 120 20 ASP C C 177.27 0.08 . 116 120 20 ASP CA C 55.36 0.08 . 117 120 20 ASP CB C 41.15 0.08 . 118 120 20 ASP N N 122.58 0.07 . 119 121 21 SER H H 8.36 0.02 . 120 121 21 SER HA H 4.23 0.02 . 121 121 21 SER C C 175.89 0.08 . 122 121 21 SER CA C 60.24 0.08 . 123 121 21 SER CB C 63.87 0.08 . 124 121 21 SER N N 116.40 0.07 . 125 122 22 GLN H H 8.28 0.02 . 126 122 22 GLN HA H 4.12 0.02 . 127 122 22 GLN C C 177.30 0.08 . 128 122 22 GLN CA C 57.59 0.08 . 129 122 22 GLN CB C 28.62 0.08 . 130 122 22 GLN N N 121.72 0.07 . 131 123 23 LYS H H 8.11 0.02 . 132 123 23 LYS HA H 4.15 0.02 . 133 123 23 LYS C C 177.76 0.08 . 134 123 23 LYS CA C 57.75 0.08 . 135 123 23 LYS CB C 32.46 0.08 . 136 123 23 LYS N N 120.68 0.07 . 137 124 24 ARG H H 8.14 0.02 . 138 124 24 ARG HA H 4.13 0.02 . 139 124 24 ARG C C 177.24 0.08 . 140 124 24 ARG CA C 57.70 0.08 . 141 124 24 ARG CB C 30.40 0.08 . 142 124 24 ARG N N 120.05 0.07 . 143 125 25 ARG H H 8.12 0.02 . 144 125 25 ARG HA H 4.13 0.02 . 145 125 25 ARG C C 177.42 0.08 . 146 125 25 ARG CA C 57.64 0.08 . 147 125 25 ARG CB C 30.49 0.08 . 148 125 25 ARG N N 120.44 0.07 . 149 126 26 GLU H H 8.27 0.02 . 150 126 26 GLU HA H 4.13 0.02 . 151 126 26 GLU C C 177.52 0.08 . 152 126 26 GLU CA C 57.79 0.08 . 153 126 26 GLU CB C 29.90 0.08 . 154 126 26 GLU N N 121.32 0.07 . 155 127 27 ILE H H 8.08 0.02 . 156 127 27 ILE HA H 3.92 0.02 . 157 127 27 ILE C C 177.45 0.08 . 158 127 27 ILE CA C 62.68 0.08 . 159 127 27 ILE CB C 38.31 0.08 . 160 127 27 ILE N N 121.23 0.07 . 161 128 28 LEU H H 8.19 0.02 . 162 128 28 LEU HA H 4.17 0.02 . 163 128 28 LEU C C 177.94 0.08 . 164 128 28 LEU CA C 56.13 0.08 . 165 128 28 LEU CB C 42.00 0.08 . 166 128 28 LEU N N 123.62 0.07 . 167 129 29 SER H H 8.03 0.02 . 168 129 29 SER HA H 4.15 0.02 . 169 129 29 SER C C 174.26 0.08 . 170 129 29 SER CA C 58.96 0.08 . 171 129 29 SER CB C 63.65 0.08 . 172 129 29 SER N N 114.67 0.07 . 173 130 30 ARG H H 7.88 0.02 . 174 130 30 ARG HA H 4.29 0.02 . 175 130 30 ARG C C 176.26 0.08 . 176 130 30 ARG CA C 55.95 0.08 . 177 130 30 ARG CB C 31.02 0.08 . 178 130 30 ARG N N 121.72 0.07 . 179 131 31 ARG H H 8.32 0.02 . 180 131 31 ARG HA H 4.54 0.02 . 181 131 31 ARG CA C 54.28 0.08 . 182 131 31 ARG CB C 30.15 0.08 . 183 131 31 ARG N N 123.76 0.07 . 184 132 32 PRO HA H 4.33 0.02 . 185 132 32 PRO C C 177.33 0.08 . 186 132 32 PRO CA C 64.11 0.08 . 187 132 32 PRO CB C 31.96 0.08 . 188 133 33 SEP H H 8.89 0.02 . 189 133 33 SEP HA H 4.33 0.02 . 190 133 33 SEP C C 174.78 0.08 . 191 133 33 SEP CA C 58.09 0.08 . 192 133 33 SEP CB C 65.63 0.08 . 193 133 33 SEP N N 114.82 0.07 . 194 134 34 TYR H H 8.13 0.02 . 195 134 34 TYR HA H 4.39 0.02 . 196 134 34 TYR C C 175.85 0.08 . 197 134 34 TYR CA C 59.12 0.08 . 198 134 34 TYR CB C 38.62 0.08 . 199 134 34 TYR N N 123.10 0.07 . 200 135 35 ARG H H 7.96 0.02 . 201 135 35 ARG HA H 4.11 0.02 . 202 135 35 ARG C C 175.79 0.08 . 203 135 35 ARG CA C 56.25 0.08 . 204 135 35 ARG CB C 30.85 0.08 . 205 135 35 ARG N N 122.58 0.07 . 206 136 36 LYS H H 8.11 0.02 . 207 136 36 LYS HA H 4.13 0.02 . 208 136 36 LYS C C 176.58 0.08 . 209 136 36 LYS CA C 56.87 0.08 . 210 136 36 LYS CB C 32.89 0.08 . 211 136 36 LYS N N 122.05 0.07 . 212 137 37 ILE H H 8.06 0.02 . 213 137 37 ILE HA H 4.03 0.02 . 214 137 37 ILE C C 176.39 0.08 . 215 137 37 ILE CA C 61.42 0.08 . 216 137 37 ILE CB C 38.38 0.08 . 217 137 37 ILE N N 122.24 0.07 . 218 138 38 LEU H H 8.25 0.02 . 219 138 38 LEU HA H 4.29 0.02 . 220 138 38 LEU C C 177.14 0.08 . 221 138 38 LEU CA C 55.31 0.08 . 222 138 38 LEU CB C 42.25 0.08 . 223 138 38 LEU N N 125.39 0.07 . 224 139 39 ASN H H 8.36 0.02 . 225 139 39 ASN HA H 4.62 0.02 . 226 139 39 ASN C C 174.88 0.08 . 227 139 39 ASN CA C 53.44 0.08 . 228 139 39 ASN CB C 38.99 0.08 . 229 139 39 ASN N N 119.12 0.07 . 230 140 40 ASP H H 8.30 0.02 . 231 140 40 ASP HA H 4.54 0.02 . 232 140 40 ASP C C 176.45 0.08 . 233 140 40 ASP CA C 54.50 0.08 . 234 140 40 ASP CB C 41.03 0.08 . 235 140 40 ASP N N 120.47 0.07 . 236 141 41 LEU H H 8.25 0.02 . 237 141 41 LEU HA H 4.33 0.02 . 238 141 41 LEU C C 177.83 0.08 . 239 141 41 LEU CA C 55.39 0.08 . 240 141 41 LEU CB C 42.00 0.08 . 241 141 41 LEU N N 122.31 0.07 . 242 142 42 SER H H 8.36 0.02 . 243 142 42 SER HA H 4.41 0.02 . 244 142 42 SER C C 174.87 0.08 . 245 142 42 SER CA C 58.84 0.08 . 246 142 42 SER CB C 63.90 0.08 . 247 142 42 SER N N 116.19 0.07 . 248 143 43 SER H H 8.31 0.02 . 249 143 43 SER HA H 4.43 0.02 . 250 143 43 SER C C 174.92 0.08 . 251 143 43 SER CA C 58.49 0.08 . 252 143 43 SER CB C 63.97 0.08 . 253 143 43 SER N N 117.49 0.07 . 254 144 44 ASP H H 8.28 0.02 . 255 144 44 ASP HA H 4.58 0.02 . 256 144 44 ASP C C 175.52 0.08 . 257 144 44 ASP CA C 54.21 0.08 . 258 144 44 ASP CB C 41.16 0.08 . 259 144 44 ASP N N 121.96 0.07 . 260 145 45 ALA H H 8.13 0.02 . 261 145 45 ALA HA H 4.55 0.02 . 262 145 45 ALA C C 175.34 0.08 . 263 145 45 ALA CA C 50.63 0.08 . 264 145 45 ALA CB C 18.32 0.08 . 265 145 45 ALA N N 125.10 0.07 . 266 146 46 PRO HA H 4.39 0.02 . 267 146 46 PRO C C 177.70 0.08 . 268 146 46 PRO CA C 63.36 0.08 . 269 146 46 PRO CB C 32.11 0.08 . 270 147 47 GLY H H 8.49 0.02 . 271 147 47 GLY HA2 H 3.92 0.02 . 272 147 47 GLY HA3 H 3.86 0.02 . 273 147 47 GLY C C 173.83 0.08 . 274 147 47 GLY CA C 45.14 0.08 . 275 147 47 GLY N N 109.14 0.07 . 276 148 48 VAL H H 7.95 0.02 . 277 148 48 VAL HA H 4.40 0.02 . 278 148 48 VAL C C 174.48 0.08 . 279 148 48 VAL CA C 59.90 0.08 . 280 148 48 VAL CB C 32.62 0.08 . 281 148 48 VAL N N 120.94 0.07 . 282 149 49 PRO HA H 4.36 0.02 . 283 149 49 PRO C C 176.60 0.08 . 284 149 49 PRO CA C 63.23 0.08 . 285 150 50 ARG H H 8.50 0.02 . 286 150 50 ARG HA H 4.31 0.02 . 287 150 50 ARG C C 176.33 0.08 . 288 150 50 ARG CA C 55.90 0.08 . 289 150 50 ARG CB C 31.06 0.08 . 290 150 50 ARG N N 122.26 0.07 . 291 151 51 ILE H H 8.37 0.02 . 292 151 51 ILE HA H 4.13 0.02 . 293 151 51 ILE C C 176.24 0.08 . 294 151 51 ILE CA C 61.18 0.08 . 295 151 51 ILE CB C 38.63 0.08 . 296 151 51 ILE N N 123.48 0.07 . 297 152 52 GLU H H 8.60 0.02 . 298 152 52 GLU HA H 4.27 0.02 . 299 152 52 GLU C C 176.27 0.08 . 300 152 52 GLU CA C 56.40 0.08 . 301 152 52 GLU CB C 30.31 0.08 . 302 152 52 GLU N N 125.30 0.07 . 303 153 53 GLU H H 8.47 0.02 . 304 153 53 GLU HA H 4.24 0.02 . 305 153 53 GLU C C 176.33 0.08 . 306 153 53 GLU CA C 56.48 0.08 . 307 153 53 GLU CB C 30.60 0.08 . 308 153 53 GLU N N 122.31 0.07 . 309 154 54 GLU H H 8.51 0.02 . 310 154 54 GLU HA H 4.23 0.02 . 311 154 54 GLU C C 176.27 0.08 . 312 154 54 GLU CA C 56.49 0.08 . 313 154 54 GLU CB C 30.38 0.08 . 314 154 54 GLU N N 122.68 0.07 . 315 155 55 LYS H H 8.47 0.02 . 316 155 55 LYS HA H 4.37 0.02 . 317 155 55 LYS C C 176.51 0.08 . 318 155 55 LYS CA C 56.01 0.08 . 319 155 55 LYS CB C 33.39 0.08 . 320 155 55 LYS N N 123.49 0.07 . 321 156 56 SER H H 8.57 0.02 . 322 156 56 SER HA H 4.44 0.02 . 323 156 56 SER C C 174.76 0.08 . 324 156 56 SER CA C 58.26 0.08 . 325 156 56 SER CB C 64.02 0.08 . 326 156 56 SER N N 118.36 0.07 . 327 157 57 GLU H H 8.63 0.02 . 328 157 57 GLU HA H 4.29 0.02 . 329 157 57 GLU C C 176.51 0.08 . 330 157 57 GLU CA C 56.63 0.08 . 331 157 57 GLU CB C 30.33 0.08 . 332 157 57 GLU N N 123.04 0.07 . 333 158 58 GLU H H 8.45 0.02 . 334 158 58 GLU HA H 4.27 0.02 . 335 158 58 GLU C C 176.39 0.08 . 336 158 58 GLU CA C 56.49 0.08 . 337 158 58 GLU CB C 30.49 0.08 . 338 158 58 GLU N N 121.32 0.07 . 339 159 59 GLU H H 8.46 0.02 . 340 159 59 GLU HA H 4.33 0.02 . 341 159 59 GLU C C 175.90 0.08 . 342 159 59 GLU CA C 56.58 0.08 . 343 159 59 GLU CB C 30.50 0.08 . 344 159 59 GLU N N 122.64 0.07 . 345 160 60 THR H H 7.90 0.02 . 346 160 60 THR HA H 4.11 0.02 . 347 160 60 THR C C 179.32 0.08 . 348 160 60 THR CA C 63.36 0.08 . 349 160 60 THR CB C 70.86 0.08 . 350 160 60 THR N N 120.76 0.07 . stop_ save_