data_17542 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the first domain of human Smurf1 in complex with a doubly phosphorylated human Smad1 derived peptide. ; _BMRB_accession_number 17542 _BMRB_flat_file_name bmr17542.str _Entry_type original _Submission_date 2011-03-22 _Accession_date 2011-03-22 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Structure of the first domain of human Smurf1 in complex with a doubly phosphorylated human Smad1 derived peptide.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Macias Maria J. . 2 Aragon Eric . . 3 Goerner Nina . . 4 Zaromytidou Alexia-Ileana . . 5 Xi Qiaoran . . 6 Escobedo Albert . . 7 Massague Joan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 193 "13C chemical shifts" 49 "15N chemical shifts" 19 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-06-23 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 17541 'first domain of human Smurf1 in complex with a phosphorylated human Smad1 derived peptide' 17543 'first domain of human Smurf1 in complex with a human Smad1 derived peptide' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A Smad action turnover switch operated by WW domain readers of a phosphoserine code.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21685363 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aragon Eric . . 2 Goerner Nina . . 3 Zaromytidou Alexia-Ileana . . 4 Xi Qiaoran . . 5 Escobedo Albert . . 6 Massague Joan . . 7 Macias Maria J. . stop_ _Journal_abbreviation 'Genes Dev.' _Journal_name_full 'Genes & development' _Journal_volume 25 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1275 _Page_last 1288 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'human Smurf1 in complex with a doubly phosphorylated human Smad1 derived peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'human Smurf1' $Smurf1 'doubly phosphorylated human Smad1 derived peptide' $Smad1 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_Smurf1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'human Smurf1' _Molecular_mass 3878.262 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 36 _Mol_residue_sequence ; GAMELPEGYEQRTTVQGQVY FLHTQTGVSTWHDPRI ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 232 GLY 2 233 ALA 3 234 MET 4 235 GLU 5 236 LEU 6 237 PRO 7 238 GLU 8 239 GLY 9 240 TYR 10 241 GLU 11 242 GLN 12 243 ARG 13 244 THR 14 245 THR 15 246 VAL 16 247 GLN 17 248 GLY 18 249 GLN 19 250 VAL 20 251 TYR 21 252 PHE 22 253 LEU 23 254 HIS 24 255 THR 25 256 GLN 26 257 THR 27 258 GLY 28 259 VAL 29 260 SER 30 261 THR 31 262 TRP 32 263 HIS 33 264 ASP 34 265 PRO 35 266 ARG 36 267 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 17541 "human Smurf1" 91.67 33 100.00 100.00 9.79e-15 PDB 2LAZ "Structure Of The First Ww Domain Of Human Smurf1 In Complex With A Mono-Phosphorylated Human Smad1 Derived Peptide" 91.67 33 100.00 100.00 9.79e-15 PDB 2LB0 "Structure Of The First Ww Domain Of Human Smurf1 In Complex With A Di- Phosphorylated Human Smad1 Derived Peptide" 100.00 36 100.00 100.00 3.29e-17 DBJ BAB13451 "KIAA1625 protein [Homo sapiens]" 91.67 859 100.00 100.00 3.28e-13 DBJ BAB29770 "unnamed protein product [Mus musculus]" 91.67 553 100.00 100.00 2.91e-13 DBJ BAE32623 "unnamed protein product [Mus musculus]" 91.67 731 100.00 100.00 3.16e-13 DBJ BAG11347 "E3 ubiquitin-protein ligase SMURF1 [synthetic construct]" 91.67 757 100.00 100.00 3.12e-13 GB AAC62434 "similar to NEDD-4 (KIA0093); similar to P46934 (PID:g1171682) [Homo sapiens]" 91.67 712 100.00 100.00 2.98e-13 GB AAF08298 "E3 ubiquitin ligase SMURF1 [Homo sapiens]" 91.67 722 100.00 100.00 2.90e-13 GB AAH29097 "SMAD specific E3 ubiquitin protein ligase 1 [Mus musculus]" 91.67 728 100.00 100.00 3.09e-13 GB AAH59201 "WW domain containing E3 ubiquitin protein ligase 1 [Danio rerio]" 91.67 731 96.97 100.00 6.61e-13 GB AAI36805 "SMURF1 protein [Homo sapiens]" 91.67 728 100.00 100.00 2.92e-13 REF NP_001001943 "E3 ubiquitin-protein ligase SMURF1 [Danio rerio]" 91.67 731 96.97 100.00 6.61e-13 REF NP_001033716 "E3 ubiquitin-protein ligase SMURF1 isoform 1 [Mus musculus]" 91.67 731 100.00 100.00 2.98e-13 REF NP_001103068 "E3 ubiquitin-protein ligase SMURF1 [Rattus norvegicus]" 91.67 728 100.00 100.00 3.00e-13 REF NP_001186776 "E3 ubiquitin-protein ligase SMURF1 isoform 3 [Homo sapiens]" 91.67 728 100.00 100.00 2.92e-13 REF NP_001244560 "E3 ubiquitin-protein ligase SMURF1 [Macaca mulatta]" 91.67 728 100.00 100.00 2.92e-13 SP Q9CUN6 "RecName: Full=E3 ubiquitin-protein ligase SMURF1; AltName: Full=SMAD ubiquitination regulatory factor 1; AltName: Full=SMAD-spe" 91.67 731 100.00 100.00 2.98e-13 SP Q9HCE7 "RecName: Full=E3 ubiquitin-protein ligase SMURF1; Short=hSMURF1; AltName: Full=SMAD ubiquitination regulatory factor 1; AltName" 91.67 757 100.00 100.00 3.12e-13 TPG DAA15146 "TPA: Smad ubiquitination regulatory factor 1-like [Bos taurus]" 91.67 837 100.00 100.00 3.20e-13 stop_ save_ save_Smad1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'doubly phosphorylated human Smad1 derived peptide' _Molecular_mass 1181.993 _Mol_thiol_state 'not present' _Details . _Residue_count 10 _Mol_residue_sequence TSXDPGXPFQ loop_ _Residue_seq_code _Residue_label 1 THR 2 SER 3 SEP 4 ASP 5 PRO 6 GLY 7 SEP 8 PRO 9 PHE 10 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Apr 14 11:27:32 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 $Smurf1 human 9606 Eukaryota Metazoa Homo sapiens $Smad1 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 $Smurf1 'recombinant technology' . . . . pETM11 $Smad1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_H _Saveframe_category sample _Sample_type solution _Details 'Unlabeled sample' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Smurf1 1 mM 'natural abundance' $Smad1 3 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_15N _Saveframe_category sample _Sample_type solution _Details '15N labeled sample' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Smurf1 1 mM '[U-100% 15N]' $Smad1 3 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_15N13C _Saveframe_category sample _Sample_type solution _Details '15N,13C labeled sample' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Smurf1 1 mM '[U-100% 13C; U-100% 15N]' $Smad1 3 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $H save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $H save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $15N13C save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $15N13C save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 285 . K pH 7 . pH pressure 1 . atm 'ionic strength' 0.420 . M 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 n/a indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 n/a 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-1H NOESY' '2D 1H-1H TOCSY' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $H $15N stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'human Smurf1' _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 1 235 4 GLU HA H 3.985 0.000 1 2 235 4 GLU HB2 H 1.666 0.004 2 3 235 4 GLU HB3 H 1.488 0.000 2 4 235 4 GLU HG2 H 2.051 0.000 2 5 235 4 GLU HG3 H 1.981 0.000 2 6 235 4 GLU H H 7.839 0.000 1 7 236 5 LEU HA H 4.116 0.001 1 8 236 5 LEU HB2 H 1.487 0.000 2 9 236 5 LEU HB3 H 1.220 0.000 2 10 236 5 LEU HG H 1.504 0.005 1 11 236 5 LEU HD1 H 0.749 0.000 1 12 236 5 LEU HD2 H 0.589 0.007 1 13 236 5 LEU H H 8.389 0.002 1 14 237 6 PRO HA H 4.241 0.000 1 15 237 6 PRO HB2 H 2.063 0.000 2 16 237 6 PRO HB3 H 1.799 0.000 2 17 237 6 PRO HG2 H 1.746 0.004 2 18 237 6 PRO HG3 H 1.652 0.002 2 19 237 6 PRO HD2 H 3.378 0.000 2 20 237 6 PRO HD3 H 2.922 0.000 2 21 237 6 PRO CA C 60.643 0.000 1 22 237 6 PRO CB C 29.616 0.000 1 23 238 7 GLU HA H 3.879 0.000 1 24 238 7 GLU HB2 H 1.851 0.000 2 25 238 7 GLU HB3 H 1.783 0.002 2 26 238 7 GLU HG2 H 2.103 0.002 2 27 238 7 GLU HG3 H 2.057 0.002 2 28 238 7 GLU H H 8.360 0.000 1 29 238 7 GLU CA C 54.703 0.000 1 30 238 7 GLU CB C 27.031 0.000 1 31 238 7 GLU N N 121.714 0.000 1 32 239 8 GLY HA2 H 3.369 0.001 1 33 239 8 GLY HA3 H 3.832 0.000 1 34 239 8 GLY H H 8.598 0.003 1 35 239 8 GLY CA C 42.404 0.002 1 36 239 8 GLY N N 111.421 0.000 1 37 240 9 TYR HA H 5.326 0.001 1 38 240 9 TYR HB2 H 2.760 0.003 1 39 240 9 TYR HB3 H 2.524 0.007 2 40 240 9 TYR HD2 H 6.760 0.074 1 41 240 9 TYR HE2 H 6.641 0.002 1 42 240 9 TYR H H 7.637 0.003 1 43 240 9 TYR CA C 55.122 0.002 1 44 240 9 TYR CB C 39.539 0.000 1 45 240 9 TYR N N 117.481 0.005 1 46 241 10 GLU HA H 4.465 0.000 1 47 241 10 GLU HB2 H 1.776 0.001 2 48 241 10 GLU HB3 H 1.533 0.000 2 49 241 10 GLU HG2 H 1.997 0.005 2 50 241 10 GLU HG3 H 1.858 0.006 2 51 241 10 GLU H H 9.035 0.001 1 52 241 10 GLU CA C 52.187 0.000 1 53 241 10 GLU CB C 31.363 0.001 1 54 241 10 GLU N N 118.898 0.010 1 55 242 11 GLN HA H 4.270 0.003 1 56 242 11 GLN HB2 H 1.601 0.002 1 57 242 11 GLN HG2 H 1.717 0.006 1 58 242 11 GLN HE21 H 6.818 0.000 1 59 242 11 GLN HE22 H 6.682 0.000 1 60 242 11 GLN H H 8.749 0.001 1 61 242 11 GLN CA C 53.096 0.003 1 62 242 11 GLN CB C 27.450 0.004 1 63 242 11 GLN N N 124.736 0.000 1 64 243 12 ARG HA H 4.227 0.000 1 65 243 12 ARG HB2 H 0.432 0.000 1 66 243 12 ARG HB3 H -0.290 0.000 2 67 243 12 ARG HG2 H 1.111 0.032 2 68 243 12 ARG HG3 H 0.945 0.000 2 69 243 12 ARG HD2 H 2.959 0.001 2 70 243 12 ARG HD3 H 2.733 0.000 2 71 243 12 ARG H H 8.182 0.003 1 72 243 12 ARG CA C 53.934 0.002 1 73 243 12 ARG CB C 28.289 0.000 1 74 243 12 ARG N N 126.899 0.005 1 75 244 13 THR HA H 5.137 0.000 1 76 244 13 THR HB H 3.667 0.000 1 77 244 13 THR HG2 H 0.916 0.002 1 78 244 13 THR H H 7.782 0.002 1 79 244 13 THR CA C 59.455 0.002 1 80 244 13 THR CB C 67.335 0.001 1 81 244 13 THR N N 115.913 0.003 1 82 245 14 THR HA H 4.547 0.000 1 83 245 14 THR HB H 3.659 0.000 1 84 245 14 THR HG2 H 1.371 0.006 1 85 245 14 THR H H 9.182 0.020 1 86 245 14 THR CA C 59.356 0.000 1 87 245 14 THR CB C 67.212 0.000 1 88 245 14 THR N N 117.481 0.005 1 89 246 15 VAL HA H 4.147 0.004 1 90 246 15 VAL HB H 1.646 0.006 1 91 246 15 VAL HG1 H 0.712 0.000 1 92 246 15 VAL HG2 H 0.616 0.001 1 93 246 15 VAL H H 7.465 0.000 1 94 246 15 VAL CA C 60.293 0.000 1 95 246 15 VAL CB C 30.106 0.006 1 96 246 15 VAL N N 123.751 0.003 1 97 247 16 GLN HA H 4.161 0.004 1 98 247 16 GLN HB2 H 1.365 0.002 2 99 247 16 GLN HB3 H 0.837 0.001 2 100 247 16 GLN HG2 H 2.142 0.002 1 101 247 16 GLN HG3 H 1.988 0.009 1 102 247 16 GLN HE21 H 7.420 0.093 2 103 247 16 GLN HE22 H 6.697 0.003 2 104 247 16 GLN H H 8.127 0.000 1 105 247 16 GLN CA C 55.052 0.003 1 106 247 16 GLN CB C 27.380 0.004 1 107 247 16 GLN N N 129.811 0.001 1 108 248 17 GLY HA2 H 3.382 0.000 1 109 248 17 GLY HA3 H 4.003 0.000 1 110 248 17 GLY H H 7.927 0.002 1 111 248 17 GLY CA C 42.474 0.005 1 112 248 17 GLY N N 112.150 0.000 1 113 249 18 GLN HA H 4.310 0.000 1 114 249 18 GLN HB2 H 1.997 0.000 1 115 249 18 GLN HB3 H 1.374 0.000 1 116 249 18 GLN HG2 H 2.156 0.000 1 117 249 18 GLN HG3 H 2.006 0.000 1 118 249 18 GLN HE21 H 7.342 0.004 1 119 249 18 GLN HE22 H 6.464 0.009 2 120 249 18 GLN H H 8.000 0.000 1 121 249 18 GLN CA C 53.236 0.006 1 122 249 18 GLN CB C 26.689 0.002 1 123 249 18 GLN N N 120.524 0.000 1 124 250 19 VAL HA H 4.430 0.000 1 125 250 19 VAL HB H 1.668 0.000 1 126 250 19 VAL HG1 H 0.737 0.009 1 127 250 19 VAL HG2 H 0.436 0.000 1 128 250 19 VAL H H 8.509 0.031 1 129 250 19 VAL CA C 60.363 0.002 1 130 250 19 VAL CB C 31.743 0.000 1 131 251 20 TYR HA H 4.438 0.003 1 132 251 20 TYR HB2 H 2.324 0.004 1 133 251 20 TYR HB3 H 2.176 0.003 2 134 251 20 TYR HD2 H 6.518 0.501 1 135 251 20 TYR HE2 H 6.128 0.004 1 136 251 20 TYR H H 8.400 0.000 1 137 251 20 TYR CA C 56.310 0.003 1 138 251 20 TYR CB C 37.862 0.000 1 139 251 20 TYR N N 122.046 0.000 1 140 252 21 PHE HA H 4.930 0.001 1 141 252 21 PHE HB2 H 2.720 0.000 1 142 252 21 PHE HB3 H 2.538 0.004 1 143 252 21 PHE HD2 H 6.695 0.000 1 144 252 21 PHE HE2 H 7.034 0.000 3 145 252 21 PHE HZ H 6.990 0.002 1 146 252 21 PHE H H 8.597 0.007 1 147 252 21 PHE CA C 54.913 0.001 1 148 252 21 PHE CB C 36.644 0.000 1 149 252 21 PHE N N 126.314 0.006 1 150 253 22 LEU HA H 4.752 0.000 1 151 253 22 LEU HB2 H 1.339 0.000 1 152 253 22 LEU HB3 H 0.957 0.000 1 153 253 22 LEU HG H 0.889 0.000 1 154 253 22 LEU HD1 H 0.551 0.000 1 155 253 22 LEU HD2 H 0.514 0.000 1 156 253 22 LEU H H 8.979 0.001 1 157 254 23 HIS HA H 4.220 0.003 1 158 254 23 HIS HB2 H 3.003 0.002 2 159 254 23 HIS HB3 H 2.296 0.001 2 160 254 23 HIS HD1 H 5.793 0.000 1 161 254 23 HIS HE1 H 7.502 0.005 1 162 254 23 HIS H H 8.653 0.004 1 163 255 24 THR HA H 3.659 0.003 1 164 255 24 THR HB H 3.292 0.204 1 165 255 24 THR HG2 H 0.877 0.000 1 166 255 24 THR H H 7.833 0.001 1 167 255 24 THR CA C 58.896 0.000 1 168 255 24 THR CB C 67.158 0.003 1 169 256 25 GLN HA H 3.845 0.003 1 170 256 25 GLN HB2 H 1.740 0.000 2 171 256 25 GLN HG2 H 2.133 0.000 1 172 256 25 GLN HG3 H 2.074 0.000 1 173 256 25 GLN HE21 H 7.350 0.000 2 174 256 25 GLN HE22 H 6.687 0.000 2 175 256 25 GLN H H 8.686 0.000 1 176 256 25 GLN CA C 55.775 0.001 1 177 256 25 GLN CB C 27.310 0.000 1 178 256 25 GLN N N 127.858 0.004 1 179 257 26 THR HA H 4.231 0.002 1 180 257 26 THR HB H 4.105 0.523 1 181 257 26 THR HG2 H 1.032 0.001 1 182 257 26 THR H H 7.402 0.000 1 183 257 26 THR CA C 59.665 0.006 1 184 257 26 THR CB C 67.237 0.004 1 185 258 27 GLY HA2 H 3.435 0.005 2 186 258 27 GLY HA3 H 3.888 0.000 2 187 258 27 GLY H H 8.360 0.000 1 188 258 27 GLY CA C 43.103 0.003 1 189 258 27 GLY N N 111.884 0.000 1 190 259 28 VAL HA H 3.839 0.000 1 191 259 28 VAL HB H 1.730 0.004 1 192 259 28 VAL HG1 H 0.751 0.000 1 193 259 28 VAL HG2 H 0.732 0.000 1 194 259 28 VAL H H 7.260 0.015 1 195 259 28 VAL CA C 59.944 0.000 1 196 259 28 VAL CB C 30.320 0.000 1 197 260 29 SER HA H 5.483 0.007 1 198 260 29 SER HB2 H 3.450 0.001 2 199 260 29 SER HB3 H 3.369 0.000 2 200 260 29 SER H H 8.194 0.005 1 201 260 29 SER CA C 57.435 0.000 1 202 260 29 SER CB C 62.336 0.002 1 203 260 29 SER N N 125.199 0.000 1 204 261 30 THR HA H 4.511 0.000 1 205 261 30 THR HB H 4.037 0.000 1 206 261 30 THR HG2 H 1.153 0.000 1 207 261 30 THR H H 9.035 0.000 1 208 261 30 THR CA C 59.144 0.000 1 209 261 30 THR CB C 67.315 0.000 1 210 262 31 TRP HA H 4.739 0.000 1 211 262 31 TRP HB2 H 3.315 0.000 2 212 262 31 TRP HB3 H 2.699 0.000 2 213 262 31 TRP HD1 H 7.084 0.000 1 214 262 31 TRP HE1 H 9.949 0.000 1 215 262 31 TRP HE3 H 7.796 0.000 1 216 262 31 TRP HZ2 H 7.100 0.002 1 217 262 31 TRP HZ3 H 6.632 0.002 1 218 262 31 TRP HH2 H 6.775 0.002 1 219 262 31 TRP H H 8.506 0.002 1 220 262 31 TRP CA C 60.992 0.000 1 221 262 31 TRP CB C 30.502 0.000 1 222 262 31 TRP N N 127.007 0.004 1 223 263 32 HIS HA H 4.430 0.002 1 224 263 32 HIS HB2 H 2.794 0.001 1 225 263 32 HIS HB3 H 2.715 0.005 2 226 263 32 HIS HD1 H 7.097 0.003 1 227 263 32 HIS HD2 H 7.090 0.002 1 228 263 32 HIS HE1 H 7.799 0.001 1 229 263 32 HIS H H 8.020 0.000 1 230 263 32 HIS CA C 53.008 0.003 1 231 263 32 HIS CB C 28.423 0.000 1 232 264 33 ASP HA H 2.373 0.002 1 233 264 33 ASP HB2 H 2.982 0.010 2 234 264 33 ASP HB3 H 2.661 0.001 2 235 264 33 ASP H H 8.139 0.003 1 236 264 33 ASP CA C 49.134 0.007 1 237 264 33 ASP CB C 38.771 0.074 1 238 264 33 ASP N N 124.774 0.000 1 239 265 34 PRO HA H 4.000 0.000 1 240 265 34 PRO HB2 H 0.909 0.000 2 241 265 34 PRO HB3 H 0.727 0.001 2 242 265 34 PRO HG2 H 1.820 0.001 2 243 265 34 PRO HG3 H 1.160 0.000 2 244 265 34 PRO HD2 H 2.096 0.005 2 245 265 34 PRO HD3 H 2.013 0.006 2 246 266 35 ARG HA H 3.737 0.001 1 247 266 35 ARG HB2 H 1.623 0.003 1 248 266 35 ARG HB3 H 1.543 0.003 1 249 266 35 ARG HG2 H 1.384 0.004 1 250 266 35 ARG HG3 H 1.033 0.002 1 251 266 35 ARG HD2 H 2.869 0.006 1 252 266 35 ARG HD3 H 2.775 0.000 1 253 266 35 ARG HE H 8.148 0.000 1 254 266 35 ARG H H 7.468 0.000 1 255 267 36 ILE HA H 4.151 0.003 1 256 267 36 ILE HB H 1.652 0.002 1 257 267 36 ILE HG12 H 1.373 0.000 1 258 267 36 ILE HG13 H 1.151 0.000 1 259 267 36 ILE HG2 H 0.821 0.000 1 260 267 36 ILE HD1 H 0.611 0.032 1 261 267 36 ILE H H 8.128 0.005 1 stop_ save_