data_7365 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Fe65 WW domain ; _BMRB_accession_number 7365 _BMRB_flat_file_name bmr7365.str _Entry_type original _Submission_date 2007-01-19 _Accession_date 2007-01-23 _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 Kouno T. . . 2 Mizuguchi M. . . 3 Nozawa Y. . . 4 Sugaya T. . . 5 Kawano K. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 283 "13C chemical shifts" 131 "15N chemical shifts" 50 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-10-15 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of Fe65 WW domain' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kouno T. . . 2 Mizuguchi M. . . 3 Nozawa Y. . . 4 Sugaya T. . . 5 Kawano K. . . stop_ _Journal_abbreviation 'to be published' _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'WW domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'WW domain' $Amyloid_beta_A4_precursor_protein-binding_family_B_member_1 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_Amyloid_beta_A4_precursor_protein-binding_family_B_member_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Amyloid_beta_A4_precursor_protein-binding_family_B_member_1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 55 _Mol_residue_sequence ; GPLGSDSFWNPNAFETDSDL PAGWMRVQDTSGTYYWHIPT GTTQWEPPGRASPSQ ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 LEU 4 GLY 5 SER 6 ASP 7 SER 8 PHE 9 TRP 10 ASN 11 PRO 12 ASN 13 ALA 14 PHE 15 GLU 16 THR 17 ASP 18 SER 19 ASP 20 LEU 21 PRO 22 ALA 23 GLY 24 TRP 25 MET 26 ARG 27 VAL 28 GLN 29 ASP 30 THR 31 SER 32 GLY 33 THR 34 TYR 35 TYR 36 TRP 37 HIS 38 ILE 39 PRO 40 THR 41 GLY 42 THR 43 THR 44 GLN 45 TRP 46 GLU 47 PRO 48 PRO 49 GLY 50 ARG 51 ALA 52 SER 53 PRO 54 SER 55 GLN 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 PDB 2E45 "Solution Structure Of Fe65 Ww Domain" 100.00 55 100.00 100.00 4.15e-31 PDB 2HO2 "Structure Of Human Fe65-Ww Domain In Complex With Hmena Peptide." 67.27 38 100.00 100.00 3.64e-17 PDB 2IDH "Crystal Structure Of Human Fe65 Ww Domain" 67.27 38 100.00 100.00 3.64e-17 PDB 2OEI "Crystal Structure Of Human Fe65-Ww Domain In Complex With Human Mena Peptide" 67.27 38 100.00 100.00 3.64e-17 DBJ BAH11531 "unnamed protein product [Homo sapiens]" 56.36 451 100.00 100.00 3.71e-12 DBJ BAH11532 "unnamed protein product [Homo sapiens]" 90.91 475 100.00 100.00 5.23e-27 DBJ BAH11554 "unnamed protein product [Homo sapiens]" 56.36 451 100.00 100.00 3.71e-12 DBJ BAH11576 "unnamed protein product [Homo sapiens]" 67.27 412 100.00 100.00 7.59e-18 DBJ BAH11788 "unnamed protein product [Homo sapiens]" 56.36 264 100.00 100.00 2.22e-12 EMBL CAA42998 "integrase-like protein, APP interacting protein [Rattus rattus]" 89.09 288 100.00 100.00 1.78e-26 EMBL CAD98057 "hypothetical protein [Homo sapiens]" 92.73 502 98.04 100.00 5.07e-27 GB AAK18816 "amyloid beta precursor B1 [Bos taurus]" 89.09 94 100.00 100.00 1.41e-26 GB ABL07489 "amyloid beta A4 precursor protein-binding family B member 1 transcript variant 3 [Homo sapiens]" 56.36 451 100.00 100.00 3.71e-12 GB EPY80480 "amyloid beta A4 precursor protein-binding family B member 1 [Camelus ferus]" 92.73 660 98.04 100.00 1.85e-26 GB KFO24725 "Amyloid beta A4 precursor protein-binding family B member 1 [Fukomys damarensis]" 90.91 856 100.00 100.00 2.84e-26 REF NP_001240816 "amyloid beta A4 precursor protein-binding family B member 1 isoform 3 [Mus musculus]" 56.36 451 100.00 100.00 2.99e-12 REF NP_001244248 "amyloid beta A4 precursor protein-binding family B member 1 isoform g [Homo sapiens]" 92.73 490 98.04 100.00 3.35e-27 REF NP_001244249 "amyloid beta A4 precursor protein-binding family B member 1 isoform d [Homo sapiens]" 56.36 451 100.00 100.00 3.71e-12 REF NP_001244250 "amyloid beta A4 precursor protein-binding family B member 1 isoform d [Homo sapiens]" 56.36 451 100.00 100.00 3.71e-12 REF NP_001244252 "amyloid beta A4 precursor protein-binding family B member 1 isoform f [Homo sapiens]" 92.73 488 98.04 100.00 3.50e-27 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Amyloid_beta_A4_precursor_protein-binding_family_B_member_1 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 $Amyloid_beta_A4_precursor_protein-binding_family_B_member_1 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.65mM Fe65 WW domain U-15N, 13C; 10mM phosphate buffer NA; 90% H2O, 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Amyloid_beta_A4_precursor_protein-binding_family_B_member_1 0.65 mM '[U-13C; U-15N]' 'phosphate buffer' 10 mM . D2O 10 % . H2O 90 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.65mM Fe65 WW domain U-15N, 13C; 10mM phosphate buffer NA; 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Amyloid_beta_A4_precursor_protein-binding_family_B_member_1 0.65 mM '[U-13C; U-15N]' 'phosphate buffer' 10 mM . D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.2 loop_ _Vendor _Address _Electronic_address 'F. Delaglio, et al.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_PIPP _Saveframe_category software _Name PIPP _Version 4.3.2 loop_ _Vendor _Address _Electronic_address 'D.S. Garret' . . stop_ loop_ _Task collection stop_ _Details . save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.1f loop_ _Vendor _Address _Electronic_address 'A.T. Brunger' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_X-PLOR_2 _Saveframe_category software _Name X-PLOR _Version 3.1f loop_ _Vendor _Address _Electronic_address 'A.T. Brunger' . . stop_ loop_ _Task refinement 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_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-separated_NOESY _Sample_label $sample_1 save_ save_HNHA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C-separated_NOESY _Sample_label $sample_2 save_ save_2D_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 . pH pressure 1 . atm temperature 298 . 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 H 1 'methyl protons' ppm 0 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0 internal 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 3D_15N-separated_NOESY HNHA 3D_13C-separated_NOESY '2D NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'WW domain' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 6 ASP H H 8.43 0.11 1 2 1 6 ASP HA H 4.62 0.11 1 3 1 6 ASP HB2 H 2.66 0.11 1 4 1 6 ASP HB3 H 2.71 0.11 1 5 1 6 ASP CA C 54.50 0.81 1 6 1 6 ASP CB C 41.18 0.81 1 7 1 6 ASP N N 122.08 0.60 1 8 2 7 SER H H 8.11 0.11 1 9 2 7 SER HA H 4.36 0.11 1 10 2 7 SER HB2 H 3.75 0.11 2 11 2 7 SER HB3 H 3.75 0.11 2 12 2 7 SER CA C 58.69 0.81 1 13 2 7 SER CB C 63.74 0.81 1 14 2 7 SER N N 115.53 0.60 1 15 3 8 PHE H H 8.10 0.11 1 16 3 8 PHE HA H 4.58 0.11 1 17 3 8 PHE HB2 H 3.02 0.11 2 18 3 8 PHE HB3 H 3.02 0.11 2 19 3 8 PHE HD1 H 7.10 0.11 3 20 3 8 PHE HD2 H 7.10 0.11 3 21 3 8 PHE CA C 57.94 0.81 1 22 3 8 PHE CB C 39.44 0.81 1 23 3 8 PHE N N 121.69 0.60 1 24 4 9 TRP H H 7.96 0.11 1 25 4 9 TRP HA H 4.58 0.11 1 26 4 9 TRP HB2 H 3.17 0.11 2 27 4 9 TRP HB3 H 3.17 0.11 2 28 4 9 TRP HD1 H 7.15 0.11 1 29 4 9 TRP HE3 H 7.51 0.11 1 30 4 9 TRP HH2 H 7.15 0.11 1 31 4 9 TRP HZ2 H 7.41 0.11 1 32 4 9 TRP HZ3 H 7.06 0.11 1 33 4 9 TRP CA C 57.32 0.81 1 34 4 9 TRP CB C 29.74 0.81 1 35 4 9 TRP N N 122.75 0.60 1 36 5 10 ASN H H 7.96 0.11 1 37 5 10 ASN HA H 4.77 0.11 1 38 5 10 ASN HB2 H 2.47 0.11 1 39 5 10 ASN HB3 H 2.72 0.11 1 40 5 10 ASN HD21 H 6.96 0.11 1 41 5 10 ASN HD22 H 7.57 0.11 1 42 5 10 ASN CA C 50.52 0.81 1 43 5 10 ASN CB C 39.57 0.81 1 44 5 10 ASN N N 122.60 0.60 1 45 5 10 ASN ND2 N 112.54 0.60 1 46 6 11 PRO HA H 4.09 0.11 1 47 6 11 PRO HB2 H 1.88 0.11 1 48 6 11 PRO HB3 H 2.14 0.11 1 49 6 11 PRO HD2 H 3.60 0.11 1 50 6 11 PRO HD3 H 3.27 0.11 1 51 6 11 PRO HG2 H 1.82 0.11 2 52 6 11 PRO HG3 H 1.82 0.11 2 53 6 11 PRO CA C 63.66 0.81 1 54 6 11 PRO CB C 32.16 0.81 1 55 6 11 PRO CD C 50.81 0.81 1 56 6 11 PRO CG C 26.94 0.81 1 57 7 12 ASN H H 8.10 0.11 1 58 7 12 ASN HA H 4.64 0.11 1 59 7 12 ASN HB2 H 2.66 0.11 1 60 7 12 ASN HB3 H 2.77 0.11 1 61 7 12 ASN HD21 H 6.95 0.11 1 62 7 12 ASN HD22 H 7.63 0.11 1 63 7 12 ASN CA C 53.33 0.81 1 64 7 12 ASN CB C 38.91 0.81 1 65 7 12 ASN N N 116.82 0.60 1 66 7 12 ASN ND2 N 113.34 0.60 1 67 8 13 ALA H H 7.76 0.11 1 68 8 13 ALA HA H 4.19 0.11 1 69 8 13 ALA HB H 1.25 0.11 1 70 8 13 ALA CA C 52.84 0.81 1 71 8 13 ALA CB C 19.24 0.81 1 72 8 13 ALA N N 123.28 0.60 1 73 9 14 PHE H H 7.98 0.11 1 74 9 14 PHE HA H 4.68 0.11 1 75 9 14 PHE HB2 H 3.01 0.11 1 76 9 14 PHE HB3 H 3.18 0.11 1 77 9 14 PHE HD1 H 7.22 0.11 3 78 9 14 PHE HD2 H 7.22 0.11 3 79 9 14 PHE CA C 57.31 0.81 1 80 9 14 PHE CB C 39.79 0.81 1 81 9 14 PHE N N 118.12 0.60 1 82 10 15 GLU H H 8.34 0.11 1 83 10 15 GLU HA H 4.41 0.11 1 84 10 15 GLU HB2 H 1.94 0.11 1 85 10 15 GLU HB3 H 2.05 0.11 1 86 10 15 GLU HG2 H 2.25 0.11 2 87 10 15 GLU HG3 H 2.25 0.11 2 88 10 15 GLU CA C 56.55 0.81 1 89 10 15 GLU CB C 30.75 0.81 1 90 10 15 GLU CG C 36.29 0.81 1 91 10 15 GLU N N 122.12 0.60 1 92 11 16 THR H H 8.23 0.11 1 93 11 16 THR HA H 4.38 0.11 1 94 11 16 THR HB H 4.28 0.11 1 95 11 16 THR HG2 H 1.24 0.11 1 96 11 16 THR CA C 61.90 0.81 1 97 11 16 THR CB C 69.89 0.81 1 98 11 16 THR CG2 C 21.51 0.81 1 99 11 16 THR N N 114.83 0.60 1 100 12 17 ASP H H 8.48 0.11 1 101 12 17 ASP HA H 4.71 0.11 1 102 12 17 ASP HB2 H 2.75 0.11 1 103 12 17 ASP HB3 H 2.84 0.11 1 104 12 17 ASP CA C 54.65 0.81 1 105 12 17 ASP CB C 41.48 0.81 1 106 12 17 ASP N N 122.65 0.60 1 107 13 18 SER H H 8.33 0.11 1 108 13 18 SER HA H 4.43 0.11 1 109 13 18 SER HB2 H 3.94 0.11 2 110 13 18 SER HB3 H 3.94 0.11 2 111 13 18 SER CA C 59.13 0.81 1 112 13 18 SER CB C 63.90 0.81 1 113 13 18 SER N N 116.28 0.60 1 114 14 19 ASP H H 8.56 0.11 1 115 14 19 ASP HA H 4.63 0.11 1 116 14 19 ASP HB2 H 2.71 0.11 2 117 14 19 ASP HB3 H 2.71 0.11 2 118 14 19 ASP CA C 54.30 0.81 1 119 14 19 ASP CB C 40.82 0.81 1 120 14 19 ASP N N 121.33 0.60 1 121 15 20 LEU H H 7.99 0.11 1 122 15 20 LEU HA H 4.63 0.11 1 123 15 20 LEU HB2 H 1.85 0.11 1 124 15 20 LEU HB3 H 1.43 0.11 1 125 15 20 LEU HD1 H 0.82 0.11 2 126 15 20 LEU HD2 H 0.82 0.11 2 127 15 20 LEU HG H 1.07 0.11 1 128 15 20 LEU CA C 52.64 0.81 1 129 15 20 LEU CB C 42.53 0.81 1 130 15 20 LEU CD1 C 23.69 0.81 2 131 15 20 LEU CD2 C 23.69 0.81 2 132 15 20 LEU CG C 26.40 0.81 1 133 15 20 LEU N N 121.65 0.60 1 134 16 21 PRO HA H 4.57 0.11 1 135 16 21 PRO HB2 H 2.09 0.11 1 136 16 21 PRO HB3 H 2.52 0.11 1 137 16 21 PRO HD2 H 3.02 0.11 1 138 16 21 PRO HD3 H 3.69 0.11 1 139 16 21 PRO HG2 H 1.74 0.11 2 140 16 21 PRO HG3 H 1.74 0.11 2 141 16 21 PRO CA C 62.08 0.81 1 142 16 21 PRO CB C 31.76 0.81 1 143 16 21 PRO CD C 50.81 0.81 1 144 16 21 PRO CG C 27.68 0.81 1 145 17 22 ALA H H 8.41 0.11 1 146 17 22 ALA HA H 4.21 0.11 1 147 17 22 ALA HB H 1.45 0.11 1 148 17 22 ALA CA C 53.95 0.81 1 149 17 22 ALA CB C 18.65 0.81 1 150 17 22 ALA N N 122.94 0.60 1 151 18 23 GLY H H 8.71 0.11 1 152 18 23 GLY HA2 H 3.46 0.11 1 153 18 23 GLY HA3 H 3.89 0.11 1 154 18 23 GLY CA C 45.11 0.81 1 155 18 23 GLY N N 110.32 0.60 1 156 19 24 TRP H H 7.81 0.11 1 157 19 24 TRP HA H 5.52 0.11 1 158 19 24 TRP HB2 H 3.04 0.11 1 159 19 24 TRP HB3 H 3.36 0.11 1 160 19 24 TRP HD1 H 7.08 0.11 1 161 19 24 TRP HE3 H 7.51 0.11 1 162 19 24 TRP HH2 H 6.94 0.11 1 163 19 24 TRP HZ2 H 7.14 0.11 1 164 19 24 TRP HZ3 H 6.90 0.11 1 165 19 24 TRP CA C 57.02 0.81 1 166 19 24 TRP CB C 32.27 0.81 1 167 19 24 TRP N N 118.39 0.60 1 168 20 25 MET H H 9.57 0.11 1 169 20 25 MET HA H 4.94 0.11 1 170 20 25 MET HB2 H 2.06 0.11 1 171 20 25 MET HB3 H 2.13 0.11 1 172 20 25 MET HG2 H 2.51 0.11 2 173 20 25 MET HG3 H 2.51 0.11 2 174 20 25 MET CA C 54.39 0.81 1 175 20 25 MET CB C 37.22 0.81 1 176 20 25 MET CG C 31.91 0.81 1 177 20 25 MET N N 119.38 0.60 1 178 21 26 ARG H H 8.88 0.11 1 179 21 26 ARG HA H 4.49 0.11 1 180 21 26 ARG HB2 H 1.63 0.11 1 181 21 26 ARG HB3 H 1.75 0.11 1 182 21 26 ARG HD2 H 3.10 0.11 1 183 21 26 ARG HD3 H 3.16 0.11 1 184 21 26 ARG HG2 H 1.12 0.11 2 185 21 26 ARG HG3 H 1.12 0.11 2 186 21 26 ARG CA C 55.57 0.81 1 187 21 26 ARG CB C 31.88 0.81 1 188 21 26 ARG CD C 43.59 0.81 1 189 21 26 ARG CG C 28.48 0.81 1 190 21 26 ARG N N 124.98 0.60 1 191 22 27 VAL H H 8.86 0.11 1 192 22 27 VAL HA H 3.96 0.11 1 193 22 27 VAL HB H 0.50 0.11 1 194 22 27 VAL HG1 H 0.55 0.11 2 195 22 27 VAL HG2 H 0.55 0.11 2 196 22 27 VAL CA C 61.32 0.81 1 197 22 27 VAL CB C 33.47 0.81 1 198 22 27 VAL CG1 C 21.39 0.81 2 199 22 27 VAL CG2 C 21.39 0.81 2 200 22 27 VAL N N 128.37 0.60 1 201 23 28 GLN H H 8.23 0.11 1 202 23 28 GLN HA H 4.98 0.11 1 203 23 28 GLN HB2 H 1.85 0.11 1 204 23 28 GLN HB3 H 1.98 0.11 1 205 23 28 GLN HE21 H 6.80 0.11 1 206 23 28 GLN HE22 H 7.46 0.11 1 207 23 28 GLN HG2 H 2.23 0.11 2 208 23 28 GLN HG3 H 2.23 0.11 2 209 23 28 GLN CA C 54.52 0.81 1 210 23 28 GLN CB C 30.56 0.81 1 211 23 28 GLN CG C 34.09 0.81 1 212 23 28 GLN N N 123.98 0.60 1 213 23 28 GLN NE2 N 111.85 0.60 1 214 24 29 ASP H H 8.71 0.11 1 215 24 29 ASP HA H 4.90 0.11 1 216 24 29 ASP HB2 H 2.92 0.11 1 217 24 29 ASP HB3 H 3.17 0.11 1 218 24 29 ASP CA C 53.04 0.81 1 219 24 29 ASP CB C 42.73 0.81 1 220 24 29 ASP N N 126.16 0.60 1 221 25 30 THR H H 8.25 0.11 1 222 25 30 THR HA H 4.12 0.11 1 223 25 30 THR HB H 4.33 0.11 1 224 25 30 THR HG2 H 1.34 0.11 1 225 25 30 THR CA C 65.16 0.81 1 226 25 30 THR CB C 68.87 0.81 1 227 25 30 THR CG2 C 22.03 0.81 1 228 25 30 THR N N 112.46 0.60 1 229 26 31 SER H H 8.94 0.11 1 230 26 31 SER HA H 4.56 0.11 1 231 26 31 SER HB2 H 3.97 0.11 1 232 26 31 SER HB3 H 4.11 0.11 1 233 26 31 SER CA C 59.69 0.81 1 234 26 31 SER CB C 64.17 0.81 1 235 26 31 SER N N 117.28 0.60 1 236 27 32 GLY H H 7.89 0.11 1 237 27 32 GLY HA2 H 3.95 0.11 1 238 27 32 GLY HA3 H 4.76 0.11 1 239 27 32 GLY CA C 44.82 0.81 1 240 27 32 GLY N N 110.95 0.60 1 241 28 33 THR H H 8.46 0.11 1 242 28 33 THR HA H 5.23 0.11 1 243 28 33 THR HB H 3.96 0.11 1 244 28 33 THR HG2 H 0.94 0.11 1 245 28 33 THR CA C 61.75 0.81 1 246 28 33 THR CB C 70.53 0.81 1 247 28 33 THR CG2 C 21.49 0.81 1 248 28 33 THR N N 117.69 0.60 1 249 29 34 TYR H H 8.70 0.11 1 250 29 34 TYR HA H 4.67 0.11 1 251 29 34 TYR HB2 H 2.38 0.11 1 252 29 34 TYR HB3 H 2.14 0.11 1 253 29 34 TYR HD1 H 6.60 0.11 3 254 29 34 TYR HD2 H 6.60 0.11 3 255 29 34 TYR HE1 H 6.54 0.11 3 256 29 34 TYR HE2 H 6.54 0.11 3 257 29 34 TYR CA C 55.50 0.81 1 258 29 34 TYR CB C 38.14 0.81 1 259 29 34 TYR N N 123.42 0.60 1 260 30 35 TYR H H 8.92 0.11 1 261 30 35 TYR HA H 5.33 0.11 1 262 30 35 TYR HB2 H 2.84 0.11 1 263 30 35 TYR HB3 H 3.08 0.11 1 264 30 35 TYR HD1 H 6.84 0.11 3 265 30 35 TYR HD2 H 6.84 0.11 3 266 30 35 TYR HE1 H 6.71 0.11 3 267 30 35 TYR HE2 H 6.71 0.11 3 268 30 35 TYR CA C 57.55 0.81 1 269 30 35 TYR CB C 41.27 0.81 1 270 30 35 TYR N N 116.92 0.60 1 271 31 36 TRP H H 9.58 0.11 1 272 31 36 TRP HA H 5.74 0.11 1 273 31 36 TRP HB2 H 2.92 0.11 1 274 31 36 TRP HB3 H 3.25 0.11 1 275 31 36 TRP HD1 H 6.82 0.11 1 276 31 36 TRP HE1 H 10.10 0.11 1 277 31 36 TRP HE3 H 7.35 0.11 1 278 31 36 TRP HH2 H 7.12 0.11 1 279 31 36 TRP HZ2 H 7.43 0.11 1 280 31 36 TRP HZ3 H 7.00 0.11 1 281 31 36 TRP CA C 54.29 0.81 1 282 31 36 TRP CB C 33.42 0.81 1 283 31 36 TRP N N 126.10 0.60 1 284 31 36 TRP NE1 N 128.39 0.60 1 285 32 37 HIS H H 8.95 0.11 1 286 32 37 HIS HA H 3.94 0.11 1 287 32 37 HIS HB2 H 0.18 0.11 1 288 32 37 HIS HB3 H 2.31 0.11 1 289 32 37 HIS HD2 H 7.64 0.11 1 290 32 37 HIS HE1 H 8.45 0.11 1 291 32 37 HIS CA C 55.05 0.81 1 292 32 37 HIS CB C 29.11 0.81 1 293 32 37 HIS N N 130.94 0.60 1 294 33 38 ILE H H 8.13 0.11 1 295 33 38 ILE HA H 2.92 0.11 1 296 33 38 ILE HB H 1.49 0.11 1 297 33 38 ILE HD1 H 0.35 0.11 1 298 33 38 ILE HG12 H 0.01 0.11 1 299 33 38 ILE HG13 H 0.81 0.11 1 300 33 38 ILE HG2 H 0.54 0.11 1 301 33 38 ILE CA C 65.70 0.81 1 302 33 38 ILE CB C 35.35 0.81 1 303 33 38 ILE CD1 C 13.42 0.81 1 304 33 38 ILE CG1 C 28.56 0.81 1 305 33 38 ILE CG2 C 17.48 0.81 1 306 33 38 ILE N N 127.65 0.60 1 307 34 39 PRO HA H 4.12 0.11 1 308 34 39 PRO HB2 H 1.46 0.11 1 309 34 39 PRO HB3 H 2.28 0.11 1 310 34 39 PRO HD2 H 3.30 0.11 2 311 34 39 PRO HD3 H 3.30 0.11 2 312 34 39 PRO HG2 H 1.61 0.11 1 313 34 39 PRO HG3 H 1.52 0.11 1 314 34 39 PRO CA C 65.70 0.81 1 315 34 39 PRO CB C 32.15 0.81 1 316 34 39 PRO CD C 49.41 0.81 1 317 34 39 PRO CG C 27.87 0.81 1 318 35 40 THR H H 6.47 0.11 1 319 35 40 THR HA H 4.51 0.11 1 320 35 40 THR HB H 4.36 0.11 1 321 35 40 THR HG2 H 1.33 0.11 1 322 35 40 THR CA C 61.24 0.81 1 323 35 40 THR CB C 72.28 0.81 1 324 35 40 THR CG2 C 21.71 0.81 1 325 35 40 THR N N 100.77 0.60 1 326 36 41 GLY H H 8.53 0.11 1 327 36 41 GLY HA2 H 3.66 0.11 1 328 36 41 GLY HA3 H 4.21 0.11 1 329 36 41 GLY CA C 46.22 0.81 1 330 36 41 GLY N N 113.28 0.60 1 331 37 42 THR H H 7.46 0.11 1 332 37 42 THR HA H 4.26 0.11 1 333 37 42 THR HB H 3.95 0.11 1 334 37 42 THR HG2 H 1.34 0.11 1 335 37 42 THR CA C 63.66 0.81 1 336 37 42 THR CB C 69.96 0.81 1 337 37 42 THR CG2 C 21.75 0.81 1 338 37 42 THR N N 115.72 0.60 1 339 38 43 THR H H 8.42 0.11 1 340 38 43 THR HA H 5.92 0.11 1 341 38 43 THR HB H 4.01 0.11 1 342 38 43 THR HG2 H 1.06 0.11 1 343 38 43 THR CA C 59.56 0.81 1 344 38 43 THR CB C 72.14 0.81 1 345 38 43 THR CG2 C 22.13 0.81 1 346 38 43 THR N N 116.01 0.60 1 347 39 44 GLN H H 9.18 0.11 1 348 39 44 GLN HA H 4.93 0.11 1 349 39 44 GLN HB2 H 2.28 0.11 1 350 39 44 GLN HB3 H 2.58 0.11 1 351 39 44 GLN HE21 H 6.46 0.11 1 352 39 44 GLN HE22 H 7.45 0.11 1 353 39 44 GLN HG2 H 2.65 0.11 1 354 39 44 GLN HG3 H 2.33 0.11 1 355 39 44 GLN CA C 54.89 0.81 1 356 39 44 GLN CB C 32.55 0.81 1 357 39 44 GLN CG C 32.20 0.81 1 358 39 44 GLN N N 116.86 0.60 1 359 39 44 GLN NE2 N 112.35 0.60 1 360 40 45 TRP H H 8.89 0.11 1 361 40 45 TRP HA H 4.82 0.11 1 362 40 45 TRP HB2 H 3.23 0.11 1 363 40 45 TRP HB3 H 3.66 0.11 1 364 40 45 TRP HD1 H 7.42 0.11 1 365 40 45 TRP HE3 H 7.97 0.11 1 366 40 45 TRP HH2 H 7.12 0.11 1 367 40 45 TRP HZ2 H 7.30 0.11 1 368 40 45 TRP HZ3 H 7.05 0.11 1 369 40 45 TRP CA C 59.41 0.81 1 370 40 45 TRP CB C 30.27 0.81 1 371 40 45 TRP N N 121.20 0.60 1 372 41 46 GLU H H 7.97 0.11 1 373 41 46 GLU HA H 4.72 0.11 1 374 41 46 GLU HB2 H 1.84 0.11 1 375 41 46 GLU HB3 H 1.90 0.11 1 376 41 46 GLU HG2 H 2.22 0.11 1 377 41 46 GLU HG3 H 2.30 0.11 1 378 41 46 GLU CA C 54.07 0.81 1 379 41 46 GLU CB C 29.64 0.81 1 380 41 46 GLU CG C 35.93 0.81 1 381 41 46 GLU N N 119.50 0.60 1 382 42 47 PRO HA H 2.90 0.11 1 383 42 47 PRO HB2 H 1.39 0.11 1 384 42 47 PRO HB3 H 1.64 0.11 1 385 42 47 PRO HD2 H 3.51 0.11 1 386 42 47 PRO HD3 H 3.75 0.11 1 387 42 47 PRO HG2 H 1.90 0.11 2 388 42 47 PRO HG3 H 1.90 0.11 2 389 42 47 PRO CA C 60.70 0.81 1 390 42 47 PRO CB C 29.76 0.81 1 391 42 47 PRO CD C 50.35 0.81 1 392 42 47 PRO CG C 27.51 0.81 1 393 43 48 PRO HA H 3.77 0.11 1 394 43 48 PRO HB2 H 0.83 0.11 1 395 43 48 PRO HB3 H 0.44 0.11 1 396 43 48 PRO HD2 H 2.49 0.11 1 397 43 48 PRO HD3 H 2.21 0.11 1 398 43 48 PRO HG2 H 0.81 0.11 1 399 43 48 PRO HG3 H 0.10 0.11 1 400 43 48 PRO CA C 61.89 0.81 1 401 43 48 PRO CB C 30.88 0.81 1 402 43 48 PRO CD C 49.78 0.81 1 403 43 48 PRO CG C 26.37 0.81 1 404 44 49 GLY H H 8.02 0.11 1 405 44 49 GLY HA2 H 3.77 0.11 2 406 44 49 GLY HA3 H 3.77 0.11 2 407 44 49 GLY CA C 44.77 0.81 1 408 44 49 GLY N N 107.85 0.60 1 409 45 50 ARG H H 7.98 0.11 1 410 45 50 ARG HA H 4.28 0.11 1 411 45 50 ARG HB2 H 1.66 0.11 1 412 45 50 ARG HB3 H 1.79 0.11 1 413 45 50 ARG HD2 H 3.12 0.11 2 414 45 50 ARG HD3 H 3.12 0.11 2 415 45 50 ARG HG2 H 1.56 0.11 2 416 45 50 ARG HG3 H 1.56 0.11 2 417 45 50 ARG CA C 55.73 0.81 1 418 45 50 ARG CB C 31.15 0.81 1 419 45 50 ARG CD C 43.47 0.81 1 420 45 50 ARG CG C 27.15 0.81 1 421 45 50 ARG N N 119.87 0.60 1 422 46 51 ALA H H 8.34 0.11 1 423 46 51 ALA HA H 4.33 0.11 1 424 46 51 ALA HB H 1.36 0.11 1 425 46 51 ALA CA C 52.29 0.81 1 426 46 51 ALA CB C 19.45 0.81 1 427 46 51 ALA N N 125.36 0.60 1 428 47 52 SER H H 8.36 0.11 1 429 47 52 SER HA H 4.73 0.11 1 430 47 52 SER HB2 H 3.81 0.11 1 431 47 52 SER HB3 H 3.88 0.11 1 432 47 52 SER CA C 56.52 0.81 1 433 47 52 SER CB C 63.46 0.81 1 434 47 52 SER N N 117.20 0.60 1 435 48 53 PRO HA H 4.49 0.11 1 436 48 53 PRO HB2 H 2.00 0.11 1 437 48 53 PRO HB3 H 2.33 0.11 1 438 48 53 PRO HD2 H 3.71 0.11 1 439 48 53 PRO HD3 H 3.80 0.11 1 440 48 53 PRO HG2 H 2.01 0.11 2 441 48 53 PRO HG3 H 2.01 0.11 2 442 48 53 PRO CA C 63.45 0.81 1 443 48 53 PRO CB C 32.28 0.81 1 444 48 53 PRO CD C 50.92 0.81 1 445 48 53 PRO CG C 27.47 0.81 1 446 49 54 SER H H 8.42 0.11 1 447 49 54 SER HA H 4.44 0.11 1 448 49 54 SER HB2 H 3.87 0.11 2 449 49 54 SER HB3 H 3.87 0.11 2 450 49 54 SER CA C 58.49 0.81 1 451 49 54 SER CB C 63.99 0.81 1 452 49 54 SER N N 116.68 0.60 1 453 50 55 GLN H H 7.99 0.11 1 454 50 55 GLN HA H 4.20 0.11 1 455 50 55 GLN HB2 H 1.95 0.11 1 456 50 55 GLN HB3 H 2.14 0.11 1 457 50 55 GLN HE21 H 6.83 0.11 1 458 50 55 GLN HE22 H 7.55 0.11 1 459 50 55 GLN HG2 H 2.30 0.11 2 460 50 55 GLN HG3 H 2.30 0.11 2 461 50 55 GLN CA C 57.54 0.81 1 462 50 55 GLN CB C 30.72 0.81 1 463 50 55 GLN N N 126.91 0.60 1 464 50 55 GLN NE2 N 112.40 0.60 1 stop_ save_