data_17541 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the first domain of human Smurf1 in complex with a monophosphorylated human Smad1 derived peptide. ; _BMRB_accession_number 17541 _BMRB_flat_file_name bmr17541.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 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" 190 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-06-23 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 17542 'first domain of human Smurf1 in complex with a doubly 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 phosphorylated human Smad1 derived peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'human Smurf1' $NEDD4LWW3 'phosphorylated human Smad1 derived peptide' $SMAD3 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_NEDD4LWW3 _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 33 _Mol_residue_sequence ; ELPEGYEQRTTVQGQVYFLH TQTGVSTWHDPRI ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 235 GLU 2 236 LEU 3 237 PRO 4 238 GLU 5 239 GLY 6 240 TYR 7 241 GLU 8 242 GLN 9 243 ARG 10 244 THR 11 245 THR 12 246 VAL 13 247 GLN 14 248 GLY 15 249 GLN 16 250 VAL 17 251 TYR 18 252 PHE 19 253 LEU 20 254 HIS 21 255 THR 22 256 GLN 23 257 THR 24 258 GLY 25 259 VAL 26 260 SER 27 261 THR 28 262 TRP 29 263 HIS 30 264 ASP 31 265 PRO 32 266 ARG 33 267 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-11 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 17542 "human Smurf1" 100.00 36 100.00 100.00 1.30e-14 PDB 2LAZ "Structure Of The First Ww Domain Of Human Smurf1 In Complex With A Mono-Phosphorylated Human Smad1 Derived Peptide" 100.00 33 100.00 100.00 1.77e-14 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 1.30e-14 DBJ BAB13451 "KIAA1625 protein [Homo sapiens]" 100.00 757 100.00 100.00 5.82e-13 DBJ BAB29770 "unnamed protein product [Mus musculus]" 100.00 553 100.00 100.00 5.55e-13 DBJ BAE32623 "unnamed protein product [Mus musculus]" 100.00 731 100.00 100.00 5.78e-13 DBJ BAG11347 "E3 ubiquitin-protein ligase SMURF1 [synthetic construct]" 100.00 757 100.00 100.00 5.82e-13 GB AAC62434 "similar to NEDD-4 (KIA0093); similar to P46934 (PID:g1171682) [Homo sapiens]" 100.00 712 100.00 100.00 5.73e-13 GB AAD52564 "E3 ubiquitin ligase SMURF1 [Xenopus laevis]" 100.00 731 96.97 100.00 1.24e-12 GB AAF08298 "E3 ubiquitin ligase SMURF1 [Homo sapiens]" 100.00 722 100.00 100.00 5.46e-13 GB AAH29097 "SMAD specific E3 ubiquitin protein ligase 1 [Mus musculus]" 100.00 728 100.00 100.00 5.71e-13 GB AAH59201 "WW domain containing E3 ubiquitin protein ligase 1 [Danio rerio]" 100.00 731 96.97 100.00 1.24e-12 REF NP_001001943 "E3 ubiquitin-protein ligase SMURF1 [Danio rerio]" 100.00 731 96.97 100.00 1.24e-12 REF NP_001033716 "E3 ubiquitin-protein ligase SMURF1 isoform 1 [Mus musculus]" 100.00 731 100.00 100.00 5.78e-13 REF NP_001081939 "E3 ubiquitin-protein ligase SMURF1 [Xenopus laevis]" 100.00 731 96.97 100.00 1.24e-12 REF NP_001103068 "E3 ubiquitin-protein ligase SMURF1 [Rattus norvegicus]" 100.00 728 100.00 100.00 5.49e-13 REF NP_001186776 "E3 ubiquitin-protein ligase SMURF1 isoform 3 [Homo sapiens]" 100.00 728 100.00 100.00 5.34e-13 SP Q9CUN6 "RecName: Full=E3 ubiquitin-protein ligase SMURF1; AltName: Full=SMAD ubiquitination regulatory factor 1; AltName: Full=SMAD-spe" 100.00 731 100.00 100.00 5.78e-13 SP Q9HCE7 "RecName: Full=E3 ubiquitin-protein ligase SMURF1; Short=hSMURF1; AltName: Full=SMAD ubiquitination regulatory factor 1; AltName" 100.00 757 100.00 100.00 5.82e-13 SP Q9PUN2 "RecName: Full=E3 ubiquitin-protein ligase SMURF1; Short=xSMURF1; AltName: Full=SMAD ubiquitination regulatory factor 1; AltName" 100.00 731 96.97 100.00 1.24e-12 TPG DAA15146 "TPA: Smad ubiquitination regulatory factor 1-like [Bos taurus]" 100.00 837 100.00 100.00 6.63e-13 stop_ save_ save_SMAD3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'phosphorylated human Smad1 derived peptide' _Molecular_mass 913.831 _Mol_thiol_state 'not present' _Details . _Residue_count 8 _Mol_residue_sequence SDPGXPFQ loop_ _Residue_seq_code _Residue_label 1 SER 2 ASP 3 PRO 4 GLY 5 SEP 6 PRO 7 PHE 8 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 11:09:27 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 $NEDD4LWW3 human 9606 Eukaryota Metazoa Homo sapiens $SMAD3 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 $NEDD4LWW3 'recombinant technology' . . . . pETM11 $SMAD3 '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 $NEDD4LWW3 1 mM 'natural abundance' $SMAD3 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 $NEDD4LWW3 1 mM '[U-100% 15N]' $SMAD3 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 $NEDD4LWW3 1 mM '[U-100% 13C; U-100% 15N]' $SMAD3 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 1 GLU HA H 3.985 0.000 1 2 235 1 GLU HB2 H 1.666 0.004 2 3 235 1 GLU HB3 H 1.488 0.000 2 4 235 1 GLU HG2 H 2.051 0.000 2 5 235 1 GLU HG3 H 1.981 0.000 2 6 235 1 GLU H H 7.839 0.000 1 7 236 2 LEU H H 8.389 0.005 1 8 236 2 LEU HA H 4.116 0.000 1 9 236 2 LEU HB2 H 1.487 0.007 2 10 236 2 LEU HB3 H 1.220 0.002 2 11 236 2 LEU HG H 1.504 0.001 1 12 236 2 LEU HD1 H 0.749 0.000 2 13 236 2 LEU HD2 H 0.589 0.000 2 14 237 3 PRO HA H 4.241 0.000 1 15 237 3 PRO HB2 H 2.063 0.000 2 16 237 3 PRO HB3 H 1.799 0.000 2 17 237 3 PRO HG2 H 1.746 0.000 2 18 237 3 PRO HG3 H 1.652 0.000 2 19 237 3 PRO HD2 H 3.378 0.004 2 20 237 3 PRO HD3 H 2.922 0.002 2 21 238 4 GLU H H 8.360 0.000 1 22 238 4 GLU HA H 3.879 0.000 1 23 238 4 GLU HB2 H 1.851 0.000 2 24 238 4 GLU HB3 H 1.783 0.000 2 25 238 4 GLU HG2 H 2.103 0.000 2 26 238 4 GLU HG3 H 2.057 0.000 2 27 239 5 GLY H H 8.598 0.000 1 28 239 5 GLY HA2 H 3.369 0.000 2 29 240 6 TYR H H 7.637 0.002 1 30 240 6 TYR HA H 5.326 0.002 1 31 240 6 TYR HB2 H 2.760 0.002 2 32 240 6 TYR HB3 H 2.524 0.000 2 33 240 6 TYR HD1 H 6.760 0.002 3 34 240 6 TYR HE1 H 6.641 0.003 3 35 241 7 GLU H H 9.035 0.000 1 36 241 7 GLU HA H 4.465 0.001 1 37 241 7 GLU HB2 H 1.776 0.005 2 38 241 7 GLU HB3 H 1.533 0.003 2 39 241 7 GLU HG2 H 1.997 0.002 2 40 241 7 GLU HG3 H 1.858 0.001 2 41 242 8 GLN H H 8.749 0.000 1 42 242 8 GLN HA H 4.270 0.003 1 43 242 8 GLN HB2 H 1.601 0.007 2 44 242 8 GLN HG2 H 1.717 0.002 2 45 242 8 GLN HE21 H 6.818 0.074 2 46 242 8 GLN HE22 H 6.682 0.010 2 47 243 9 ARG H H 8.182 0.001 1 48 243 9 ARG HA H 4.227 0.000 1 49 243 9 ARG HB2 H 0.432 0.000 2 50 243 9 ARG HB3 H -0.290 0.001 2 51 243 9 ARG HG2 H 1.111 0.001 2 52 243 9 ARG HG3 H 0.945 0.000 2 53 243 9 ARG HD2 H 2.959 0.005 2 54 243 9 ARG HD3 H 2.733 0.006 2 55 244 10 THR H H 7.782 0.000 1 56 244 10 THR HA H 5.137 0.001 1 57 244 10 THR HB H 3.667 0.003 1 58 244 10 THR HG2 H 0.916 0.003 1 59 245 11 THR H H 9.182 0.004 1 60 245 11 THR HA H 4.547 0.002 1 61 245 11 THR HB H 3.659 0.006 1 62 245 11 THR HG2 H 1.371 0.000 1 63 246 12 VAL H H 7.465 0.000 1 64 246 12 VAL HA H 4.147 0.005 1 65 246 12 VAL HB H 1.646 0.003 1 66 246 12 VAL HG1 H 0.712 0.002 2 67 246 12 VAL HG2 H 0.616 0.000 2 68 247 13 GLN H H 8.127 0.000 1 69 247 13 GLN HA H 4.161 0.000 1 70 247 13 GLN HB2 H 1.365 0.000 2 71 247 13 GLN HB3 H 0.837 0.032 2 72 247 13 GLN HG2 H 2.142 0.000 2 73 247 13 GLN HG3 H 1.988 0.001 2 74 247 13 GLN HE21 H 7.420 0.000 2 75 247 13 GLN HE22 H 6.697 0.003 2 76 248 14 GLY H H 7.927 0.002 1 77 248 14 GLY HA2 H 3.382 0.002 2 78 249 15 GLN H H 7.426 0.000 1 79 249 15 GLN HA H 4.310 0.001 1 80 249 15 GLN HB2 H 1.997 0.000 2 81 249 15 GLN HB3 H 1.374 0.002 2 82 249 15 GLN HG2 H 2.156 0.005 2 83 249 15 GLN HG3 H 2.006 0.020 2 84 249 15 GLN HE21 H 7.342 0.000 2 85 249 15 GLN HE22 H 6.464 0.000 2 86 250 16 VAL H H 8.509 0.000 1 87 250 16 VAL HA H 4.430 0.000 1 88 250 16 VAL HB H 1.668 0.006 1 89 250 16 VAL HG1 H 0.737 0.003 2 90 250 16 VAL HG2 H 0.436 0.000 2 91 251 17 TYR H H 8.400 0.000 1 92 251 17 TYR HA H 4.438 0.004 1 93 251 17 TYR HB2 H 2.324 0.006 2 94 251 17 TYR HB3 H 2.176 0.006 2 95 251 17 TYR HD1 H 6.518 0.001 3 96 251 17 TYR HE1 H 6.128 0.000 3 97 252 18 PHE H H 8.597 0.001 1 98 252 18 PHE HA H 4.930 0.000 1 99 252 18 PHE HB2 H 2.720 0.003 2 100 252 18 PHE HB3 H 2.538 0.004 2 101 252 18 PHE HD2 H 6.695 0.002 3 102 252 18 PHE HE2 H 7.034 0.001 3 103 252 18 PHE HZ H 6.990 0.004 1 104 253 19 LEU H H 8.979 0.002 1 105 253 19 LEU HA H 4.752 0.009 1 106 253 19 LEU HB2 H 1.339 0.093 2 107 253 19 LEU HB3 H 0.957 0.003 2 108 253 19 LEU HG H 0.889 0.000 1 109 253 19 LEU HD1 H 0.551 0.002 2 110 253 19 LEU HD2 H 0.514 0.005 2 111 254 20 HIS H H 8.653 0.000 1 112 254 20 HIS HA H 4.220 0.000 1 113 254 20 HIS HB2 H 3.003 0.000 2 114 254 20 HIS HB3 H 2.296 0.000 2 115 254 20 HIS HD1 H 5.793 0.006 1 116 254 20 HIS HE1 H 7.502 0.000 1 117 255 21 THR H H 7.833 0.002 1 118 255 21 THR HA H 3.659 0.000 1 119 255 21 THR HB H 3.292 0.000 1 120 255 21 THR HG2 H 0.877 0.000 1 121 256 22 GLN H H 8.686 0.000 1 122 256 22 GLN HA H 3.845 0.004 1 123 256 22 GLN HB2 H 1.740 0.009 2 124 256 22 GLN HG2 H 2.133 0.031 2 125 256 22 GLN HG3 H 2.074 0.002 2 126 256 22 GLN HE21 H 7.350 0.000 2 127 256 22 GLN HE22 H 6.687 0.000 2 128 257 23 THR H H 7.402 0.000 1 129 257 23 THR HA H 4.231 0.009 1 130 257 23 THR HB H 4.105 0.000 1 131 257 23 THR HG2 H 1.032 0.000 1 132 258 24 GLY H H 8.360 0.000 1 133 258 24 GLY HA2 H 3.435 0.003 2 134 259 25 VAL H H 7.260 0.003 1 135 259 25 VAL HA H 3.839 0.000 1 136 259 25 VAL HB H 1.730 0.004 1 137 259 25 VAL HG1 H 0.751 0.003 2 138 259 25 VAL HG2 H 0.732 0.004 2 139 260 26 SER H H 8.194 0.501 1 140 260 26 SER HA H 5.483 0.006 1 141 260 26 SER HB2 H 3.450 0.007 2 142 260 26 SER HB3 H 3.369 0.001 2 143 261 27 THR H H 9.035 0.001 1 144 261 27 THR HA H 4.511 0.000 1 145 261 27 THR HB H 4.037 0.000 1 146 261 27 THR HG2 H 1.153 0.004 1 147 262 28 TRP H H 8.506 0.002 1 148 262 28 TRP HA H 4.739 0.000 1 149 262 28 TRP HB2 H 3.315 0.000 2 150 262 28 TRP HB3 H 2.699 0.001 2 151 262 28 TRP HD1 H 7.084 0.000 1 152 262 28 TRP HE1 H 9.949 0.000 1 153 262 28 TRP HE3 H 7.796 0.000 1 154 262 28 TRP HZ2 H 7.100 0.000 1 155 262 28 TRP HZ3 H 6.632 0.000 1 156 262 28 TRP HH2 H 6.775 0.000 1 157 263 29 HIS H H 8.020 0.004 1 158 263 29 HIS HA H 4.430 0.003 1 159 263 29 HIS HB2 H 2.794 0.002 2 160 263 29 HIS HB3 H 2.715 0.001 2 161 263 29 HIS HD1 H 7.097 0.000 1 162 263 29 HIS HD2 H 7.090 0.005 1 163 263 29 HIS HE1 H 7.799 0.001 1 164 264 30 ASP H H 8.139 0.000 1 165 264 30 ASP HA H 2.373 0.003 1 166 264 30 ASP HB2 H 2.982 0.003 2 167 264 30 ASP HB3 H 2.661 0.204 2 168 265 31 PRO HA H 4.000 0.000 1 169 265 31 PRO HB2 H 0.909 0.004 2 170 265 31 PRO HB3 H 0.727 0.000 2 171 265 31 PRO HG2 H 1.820 0.001 2 172 265 31 PRO HG3 H 1.160 0.003 2 173 265 31 PRO HD2 H 2.096 0.000 2 174 265 31 PRO HD3 H 2.013 0.000 2 175 266 32 ARG H H 7.468 0.000 1 176 266 32 ARG HA H 3.737 0.000 1 177 266 32 ARG HB2 H 1.623 0.000 2 178 266 32 ARG HB3 H 1.543 0.000 2 179 266 32 ARG HG2 H 1.384 0.000 2 180 266 32 ARG HG3 H 1.033 0.006 2 181 266 32 ARG HD2 H 2.869 0.002 2 182 266 32 ARG HD3 H 2.775 0.004 2 183 266 32 ARG HE H 8.148 0.523 1 184 267 33 ILE H H 8.128 0.001 1 185 267 33 ILE HA H 4.151 0.000 1 186 267 33 ILE HB H 1.652 0.000 1 187 267 33 ILE HG12 H 0.803 0.015 2 188 267 33 ILE HG13 H 1.151 0.005 2 189 267 33 ILE HG2 H 0.821 0.003 1 190 267 33 ILE HD1 H 0.611 0.000 1 stop_ save_