data_16168 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; STRUCTURE OF THE NA,K-ATPASE REGULATORY PROTEIN FXYD1 IN MICELLES ; _BMRB_accession_number 16168 _BMRB_flat_file_name bmr16168.str _Entry_type original _Submission_date 2009-02-11 _Accession_date 2009-02-11 _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 Teriete P. . . 2 Franzin C. M. . 3 Choi J. . . 4 Marassi F. M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 396 "13C chemical shifts" 138 "15N chemical shifts" 68 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-03-10 update BMRB 'complete entry citation' 2009-03-06 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16167 'NMR data for FXYD4 in micelles' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of the Na,K-ATPase regulatory protein FXYD1 in micelles.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17511473 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Teriete P. . . 2 Franzin C. M. . 3 Choi J. . . 4 Marassi F. M. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 46 _Journal_issue 23 _Journal_ASTM BICHAW _Journal_ISSN 0006-2960 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6774 _Page_last 6783 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PHOSPHOLEMMAN _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label FXYD1 $FXYD1 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_FXYD1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FXYD1 _Molecular_mass 8396.635 _Mol_thiol_state 'all free' loop_ _Biological_function 'regulatory subunit of the Na,K-ATPase' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 72 _Mol_residue_sequence ; ESPKEHDPFTYDYQSLQIGG LVIAGILFILGILIVLSRRC RCKFNQQQRTGEPDEEEGTF RSSIRRLSTRRR ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 SER 3 PRO 4 LYS 5 GLU 6 HIS 7 ASP 8 PRO 9 PHE 10 THR 11 TYR 12 ASP 13 TYR 14 GLN 15 SER 16 LEU 17 GLN 18 ILE 19 GLY 20 GLY 21 LEU 22 VAL 23 ILE 24 ALA 25 GLY 26 ILE 27 LEU 28 PHE 29 ILE 30 LEU 31 GLY 32 ILE 33 LEU 34 ILE 35 VAL 36 LEU 37 SER 38 ARG 39 ARG 40 CYS 41 ARG 42 CYS 43 LYS 44 PHE 45 ASN 46 GLN 47 GLN 48 GLN 49 ARG 50 THR 51 GLY 52 GLU 53 PRO 54 ASP 55 GLU 56 GLU 57 GLU 58 GLY 59 THR 60 PHE 61 ARG 62 SER 63 SER 64 ILE 65 ARG 66 ARG 67 LEU 68 SER 69 THR 70 ARG 71 ARG 72 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2JO1 "Structure Of The Na,K-Atpase Regulatory Protein Fxyd1 In Micelles" 100.00 72 100.00 100.00 2.34e-43 DBJ BAF82500 "unnamed protein product [Homo sapiens]" 100.00 92 100.00 100.00 8.80e-44 DBJ BAG73170 "FXYD domain containing ion transport regulator 7 [synthetic construct]" 100.00 92 100.00 100.00 8.80e-44 GB AAC51286 "phospholemman chloride channel [Homo sapiens]" 100.00 92 100.00 100.00 1.12e-43 GB AAH32800 "FXYD domain containing ion transport regulator 1 [Homo sapiens]" 100.00 92 100.00 100.00 8.80e-44 GB ABW03332 "FXYD domain containing ion transport regulator 1 (phospholemman) [synthetic construct]" 100.00 92 100.00 100.00 8.80e-44 GB ABW03689 "FXYD domain containing ion transport regulator 1 (phospholemman) [synthetic construct]" 100.00 92 100.00 100.00 8.80e-44 GB ACT90639 "FXYD domain-containing ion transport regulator 1 transcript variant b [Homo sapiens]" 68.06 63 97.96 100.00 1.77e-26 REF NP_001265646 "phospholemman precursor [Homo sapiens]" 100.00 92 100.00 100.00 8.80e-44 REF NP_001265647 "phospholemman precursor [Homo sapiens]" 100.00 92 100.00 100.00 8.80e-44 REF NP_005022 "phospholemman precursor [Homo sapiens]" 100.00 92 100.00 100.00 8.80e-44 REF NP_068702 "phospholemman precursor [Homo sapiens]" 100.00 92 100.00 100.00 8.80e-44 REF XP_002829099 "PREDICTED: phospholemman [Pongo abelii]" 100.00 92 100.00 100.00 8.80e-44 SP O00168 "RecName: Full=Phospholemman; AltName: Full=FXYD domain-containing ion transport regulator 1; Flags: Precursor" 100.00 92 100.00 100.00 8.80e-44 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $FXYD1 Human 9606 Eukaryota Metazoa Homo sapiens 'FXYD1, PLM' 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 $FXYD1 'recombinant technology' BACTERIA ESCHERICHIA COLI . VECTOR PBCL173 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 MM [U-100% 15N] PROTEIN, 20 MM SODIUM CITRATE AT PH 5, 10 MM DTT, 500 MM SDS, 90% H2O/ 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $FXYD1 0.5 mM '[U-100% 13C; U-100% 15N]' 'sodium citrate' 20 mM 'natural abundance' DTT 10 mM 'natural abundance' SDS 500 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1 MM [U-100% 15N] PROTEIN, 20 MM SODIUM CITRATE AT PH 5, 10 MM DTT, 500 MM SDS, 90% H2O/ 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $FXYD1 1 mM '[U-100% 15N]' 'sodium citrate' 20 mM 'natural abundance' DTT 10 mM 'natural abundance' SDS 500 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_XPLOR-NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address C.D.SCHWIETERS,J.J.KUSZEWSKI,N.TJ . . stop_ loop_ _Task refinement stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.11 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 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 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model DMX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model DMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 60 . mM pH 5.0 . pH pressure 1 . atm temperature 313.15 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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 1H-15N NOESY' '2D 1H-15N HSQC' '3D HNCA' '3D HNCACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name FXYD1 _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 1 GLU HA H 4.221 0.006 1 2 1 1 GLU HB2 H 2.216 0.005 2 3 1 1 GLU HB3 H 2.216 0.005 2 4 1 1 GLU HG2 H 2.538 0.003 2 5 1 1 GLU HG3 H 2.538 0.003 2 6 1 1 GLU CA C 55.808 0.125 1 7 1 1 GLU CB C 29.749 0.054 1 8 2 2 SER H H 8.707 0.007 1 9 2 2 SER HA H 4.638 0.001 1 10 2 2 SER HB2 H 3.98 0.005 2 11 2 2 SER HB3 H 3.98 0.005 2 12 2 2 SER CA C 56.699 0.078 1 13 2 2 SER CB C 63.978 0.038 1 14 2 2 SER N N 118.975 0.034 1 15 3 3 PRO HA H 4.533 0.042 1 16 3 3 PRO HB2 H 2.076 0.008 2 17 3 3 PRO HB3 H 2.076 0.008 2 18 3 3 PRO HD2 H 3.971 0.001 2 19 3 3 PRO HD3 H 3.971 0.001 2 20 3 3 PRO HG2 H 2.412 0.003 2 21 3 3 PRO HG3 H 2.412 0.003 2 22 3 3 PRO CA C 64.301 0.103 1 23 3 3 PRO CB C 32.998 0.085 1 24 4 4 LYS H H 8.117 0.006 1 25 4 4 LYS HA H 4.314 0.012 1 26 4 4 LYS HB2 H 1.861 0.021 2 27 4 4 LYS HB3 H 1.861 0.021 2 28 4 4 LYS HD2 H 1.832 0.005 2 29 4 4 LYS HD3 H 1.832 0.005 2 30 4 4 LYS HG2 H 1.525 0.005 2 31 4 4 LYS HG3 H 1.525 0.005 2 32 4 4 LYS CA C 56.918 0.055 1 33 4 4 LYS CB C 33.01 0.042 1 34 4 4 LYS N N 118.277 0.189 1 35 5 5 GLU HA H 4.302 0.004 1 36 5 5 GLU HB2 H 2.066 0.005 1 37 5 5 GLU HB3 H 1.988 0.008 1 38 5 5 GLU HG2 H 2.37 0.008 2 39 5 5 GLU HG3 H 2.37 0.008 2 40 5 5 GLU CA C 56.505 0.048 1 41 5 5 GLU CB C 38.736 0.024 1 42 6 6 HIS H H 8.075 0.021 1 43 6 6 HIS HA H 4.352 0.010 1 44 6 6 HIS HB2 H 3.293 0.008 2 45 6 6 HIS HB3 H 3.293 0.008 2 46 6 6 HIS HD2 H 7.449 0.008 1 47 6 6 HIS CA C 55 0.017 1 48 6 6 HIS CB C 29.504 0.021 1 49 6 6 HIS N N 117.435 0.133 1 50 7 7 ASP H H 8.249 0.010 1 51 7 7 ASP HA H 4.796 0.001 1 52 7 7 ASP HB2 H 3.009 0.004 1 53 7 7 ASP HB3 H 2.771 0.007 1 54 7 7 ASP CA C 51.877 0.070 1 55 7 7 ASP CB C 39.384 0.061 1 56 7 7 ASP N N 120.163 0.055 1 57 8 8 PRO HA H 4.458 0.003 1 58 8 8 PRO HB2 H 2.253 0.002 2 59 8 8 PRO HB3 H 2.253 0.002 2 60 8 8 PRO HD2 H 3.89 0.012 1 61 8 8 PRO HD3 H 3.746 0.021 1 62 8 8 PRO HG2 H 1.717 0.025 2 63 8 8 PRO HG3 H 1.717 0.025 2 64 8 8 PRO CA C 63.863 0.061 1 65 8 8 PRO CB C 32.512 0.038 1 66 9 9 PHE H H 7.959 0.010 1 67 9 9 PHE HA H 4.783 0.002 1 68 9 9 PHE HB2 H 3.365 0.003 1 69 9 9 PHE HB3 H 3.228 0.083 1 70 9 9 PHE HD1 H 7.435 0.009 3 71 9 9 PHE HD2 H 7.435 0.009 3 72 9 9 PHE CA C 58.261 0.059 1 73 9 9 PHE CB C 39.19 0.031 1 74 9 9 PHE N N 118.64 0.194 1 75 10 10 THR H H 7.897 0.013 1 76 10 10 THR HA H 4.44 0.002 1 77 10 10 THR HB H 4.261 0.005 1 78 10 10 THR HG2 H 1.182 0.002 1 79 10 10 THR CA C 62.056 0.027 1 80 10 10 THR CB C 70.112 0.036 1 81 10 10 THR N N 112.714 0.04 1 82 11 11 TYR H H 7.615 0.013 1 83 11 11 TYR HA H 4.471 0.004 1 84 11 11 TYR HB2 H 2.918 0.01 2 85 11 11 TYR HB3 H 2.918 0.01 2 86 11 11 TYR HD1 H 7.013 0.005 3 87 11 11 TYR HD2 H 7.013 0.005 3 88 11 11 TYR CA C 58.365 0.055 1 89 11 11 TYR CB C 70.116 0.061 1 90 11 11 TYR N N 122.022 0.052 1 91 12 12 ASP H H 7.954 0.017 1 92 12 12 ASP HA H 4.8 0.007 1 93 12 12 ASP HB2 H 2.841 0.012 1 94 12 12 ASP HB3 H 2.683 0.004 1 95 12 12 ASP CA C 53.013 0.021 1 96 12 12 ASP CB C 39.384 0.061 1 97 12 12 ASP N N 121.56 0.134 1 98 13 13 TYR H H 7.949 0.011 1 99 13 13 TYR HA H 4.435 0.006 1 100 13 13 TYR HB2 H 3.117 0.004 2 101 13 13 TYR HB3 H 3.117 0.004 2 102 13 13 TYR HD1 H 7.178 0.005 3 103 13 13 TYR HD2 H 7.178 0.005 3 104 13 13 TYR CA C 59.555 0.101 1 105 13 13 TYR CB C 39.589 0.085 1 106 13 13 TYR N N 121.914 0.123 1 107 14 14 GLN H H 8.173 0.009 1 108 14 14 GLN HA H 4.222 0.008 1 109 14 14 GLN HB2 H 2.155 0.001 2 110 14 14 GLN HB3 H 2.155 0.001 2 111 14 14 GLN HG2 H 2.369 0.01 2 112 14 14 GLN HG3 H 2.369 0.01 2 113 14 14 GLN CA C 57.621 0.084 1 114 14 14 GLN CB C 28.821 0.061 1 115 14 14 GLN N N 119.118 0.059 1 116 15 15 SER H H 7.888 0.017 1 117 15 15 SER HA H 4.485 0.013 1 118 15 15 SER HB2 H 3.985 0.006 2 119 15 15 SER HB3 H 3.985 0.006 2 120 15 15 SER CA C 59.326 0.024 1 121 15 15 SER CB C 64.123 0.032 1 122 15 15 SER N N 114.275 0.065 1 123 16 16 LEU H H 7.791 0.013 1 124 16 16 LEU HA H 4.43 0.016 1 125 16 16 LEU HB2 H 1.892 0.007 2 126 16 16 LEU HB3 H 1.892 0.007 2 127 16 16 LEU HD1 H 1.023 0.008 2 128 16 16 LEU HD2 H 1.023 0.008 2 129 16 16 LEU HG H 1.672 0.012 1 130 16 16 LEU CA C 55.849 0.044 1 131 16 16 LEU CB C 43.036 0.081 1 132 16 16 LEU N N 122.606 0.028 1 133 17 17 GLN H H 8.281 0.006 1 134 17 17 GLN HA H 4.426 0.008 1 135 17 17 GLN HB2 H 2.211 0.005 2 136 17 17 GLN HB3 H 2.211 0.005 2 137 17 17 GLN HG2 H 2.456 0.001 2 138 17 17 GLN HG3 H 2.456 0.001 2 139 17 17 GLN CA C 56.5 0.050 1 140 17 17 GLN CB C 29.338 0.090 1 141 17 17 GLN N N 120.232 0.059 1 142 18 18 ILE H H 7.807 0.014 1 143 18 18 ILE HA H 4.238 0.002 1 144 18 18 ILE HB H 2.009 0.004 1 145 18 18 ILE HD1 H 1.007 0.003 1 146 18 18 ILE HG12 H 1.645 0.007 1 147 18 18 ILE HG13 H 1.308 0.002 1 148 18 18 ILE HG2 H 1.034 0.005 1 149 18 18 ILE CA C 61.932 0.121 1 150 18 18 ILE CB C 38.997 0.089 1 151 18 18 ILE N N 118.727 0.028 1 152 19 19 GLY H H 8.106 0.019 1 153 19 19 GLY HA2 H 4.054 0.002 2 154 19 19 GLY HA3 H 4.054 0.002 2 155 19 19 GLY CA C 46.338 0.078 1 156 19 19 GLY N N 109.552 0.066 1 157 20 20 GLY H H 8.305 0.025 1 158 20 20 GLY HA2 H 3.877 0.004 2 159 20 20 GLY HA3 H 3.877 0.004 2 160 20 20 GLY CA C 47.746 0.062 1 161 20 20 GLY N N 107.332 0.073 1 162 21 21 LEU H H 8.046 0.006 1 163 21 21 LEU HA H 4.172 0.008 1 164 21 21 LEU HB2 H 1.998 0.012 2 165 21 21 LEU HB3 H 1.998 0.012 2 166 21 21 LEU HD1 H 1 0.015 2 167 21 21 LEU HD2 H 1 0.015 2 168 21 21 LEU HG H 1.654 0.014 1 169 21 21 LEU CA C 58.14 0.037 1 170 21 21 LEU CB C 41.812 0.151 1 171 21 21 LEU N N 119.906 0.087 1 172 22 22 VAL H H 7.716 0.018 1 173 22 22 VAL HA H 3.691 0.006 1 174 22 22 VAL HB H 2.34 0.002 1 175 22 22 VAL HG1 H 1.178 0.003 1 176 22 22 VAL HG2 H 1.024 0.005 1 177 22 22 VAL CA C 66.872 0.110 1 178 22 22 VAL CB C 67.29 0.058 1 179 22 22 VAL N N 117.489 0.046 1 180 23 23 ILE H H 7.707 0.012 1 181 23 23 ILE HA H 3.679 0.002 1 182 23 23 ILE HB H 2.056 0.001 1 183 23 23 ILE HD1 H 0.955 0.019 1 184 23 23 ILE HG12 H 1.802 0.002 1 185 23 23 ILE HG2 H 0.941 0.014 1 186 23 23 ILE CA C 65.219 0.064 1 187 23 23 ILE CB C 39.538 0.101 1 188 23 23 ILE N N 117.9 0.029 1 189 24 24 ALA H H 8.248 0.011 1 190 24 24 ALA HB H 1.506 0.004 1 191 24 24 ALA CA C 55.723 0.094 1 192 24 24 ALA CB C 18.223 0.080 1 193 24 24 ALA N N 120.166 0.164 1 194 25 25 GLY H H 8.482 0.023 1 195 25 25 GLY HA2 H 3.781 0.006 1 196 25 25 GLY HA3 H 3.692 0.01 1 197 25 25 GLY CA C 47.86 0.104 1 198 25 25 GLY N N 103.943 0.067 1 199 26 26 ILE H H 8.401 0.017 1 200 26 26 ILE HA H 3.715 0.016 1 201 26 26 ILE HB H 2.058 0.005 1 202 26 26 ILE HG2 H 0.899 0.011 1 203 26 26 ILE CA C 65.719 0.114 1 204 26 26 ILE CB C 38.043 0.091 1 205 26 26 ILE N N 120.944 0.083 1 206 27 27 LEU H H 8.303 0.012 1 207 27 27 LEU HA H 4.011 0.003 1 208 27 27 LEU HB2 H 2.015 0.005 2 209 27 27 LEU HB3 H 2.015 0.005 2 210 27 27 LEU HD1 H 0.863 0.009 2 211 27 27 LEU HD2 H 0.863 0.009 2 212 27 27 LEU HG H 1.463 0.005 1 213 27 27 LEU CA C 58.586 0.124 1 214 27 27 LEU CB C 41.728 0.180 1 215 27 27 LEU N N 118.806 0.115 1 216 28 28 PHE H H 8.568 0.01 1 217 28 28 PHE HA H 4.238 0.002 1 218 28 28 PHE HB2 H 3.293 0.004 2 219 28 28 PHE HB3 H 3.293 0.004 2 220 28 28 PHE HD1 H 7.122 0.002 3 221 28 28 PHE HD2 H 7.122 0.002 3 222 28 28 PHE CA C 61.596 0.089 1 223 28 28 PHE CB C 39.69 0.102 1 224 28 28 PHE N N 118.499 0.021 1 225 29 29 ILE H H 8.247 0.006 1 226 29 29 ILE HA H 3.607 0.01 1 227 29 29 ILE HB H 2.117 0.006 1 228 29 29 ILE HG12 H 1.293 0.007 2 229 29 29 ILE HG13 H 1.293 0.007 2 230 29 29 ILE HG2 H 0.892 0.008 1 231 29 29 ILE CA C 65.048 0.128 1 232 29 29 ILE CB C 37.293 0.154 1 233 29 29 ILE N N 117.892 0.035 1 234 30 30 LEU H H 8.624 0.013 1 235 30 30 LEU HA H 4.012 0.006 1 236 30 30 LEU HB2 H 1.934 0.003 2 237 30 30 LEU HB3 H 1.934 0.003 2 238 30 30 LEU HD1 H 0.863 0.009 2 239 30 30 LEU HD2 H 0.863 0.009 2 240 30 30 LEU HG H 1.555 0.015 1 241 30 30 LEU CA C 58.624 0.145 1 242 30 30 LEU CB C 42.011 0.102 1 243 30 30 LEU N N 119.146 0.091 1 244 31 31 GLY H H 8.754 0.021 1 245 31 31 GLY HA2 H 3.643 0.008 2 246 31 31 GLY HA3 H 3.643 0.008 2 247 31 31 GLY CA C 48.068 0.154 1 248 31 31 GLY N N 106 0.055 1 249 32 32 ILE H H 8.303 0.013 1 250 32 32 ILE HA H 3.622 0.01 1 251 32 32 ILE HB H 2.035 0.003 1 252 32 32 ILE HD1 H 0.566 0.006 1 253 32 32 ILE HG12 H 1.503 0.008 2 254 32 32 ILE HG13 H 1.503 0.008 2 255 32 32 ILE HG2 H 0.831 0.002 1 256 32 32 ILE CA C 65.126 0.135 1 257 32 32 ILE CB C 39.126 0.090 1 258 32 32 ILE N N 120.84 0.062 1 259 33 33 LEU H H 8.388 0.014 1 260 33 33 LEU HA H 4.042 0.008 1 261 33 33 LEU HB2 H 2.057 0.047 2 262 33 33 LEU HB3 H 2.057 0.047 2 263 33 33 LEU HD1 H 0.876 0.004 2 264 33 33 LEU HD2 H 0.876 0.004 2 265 33 33 LEU HG H 1.475 0.009 1 266 33 33 LEU CA C 58.672 0.201 1 267 33 33 LEU CB C 40.359 0.109 1 268 33 33 LEU N N 119.523 0.106 1 269 34 34 ILE H H 8.703 0.015 1 270 34 34 ILE HA H 3.685 0.004 1 271 34 34 ILE HB H 2.153 0.007 1 272 34 34 ILE HG2 H 0.932 0.009 1 273 34 34 ILE CA C 66.12 0.174 1 274 34 34 ILE CB C 37.627 0.128 1 275 34 34 ILE N N 120.906 0.123 1 276 35 35 VAL H H 8.359 0.011 1 277 35 35 VAL HA H 3.69 0.018 1 278 35 35 VAL HB H 2.311 0.004 1 279 35 35 VAL HG1 H 1.181 0.002 1 280 35 35 VAL HG2 H 1.04 0.002 1 281 35 35 VAL CA C 67.546 0.087 1 282 35 35 VAL CB C 31.619 0.124 1 283 35 35 VAL N N 120.794 0.072 1 284 36 36 LEU H H 9.002 0.011 1 285 36 36 LEU HA H 4.095 0.014 1 286 36 36 LEU HB2 H 2.011 0.003 2 287 36 36 LEU HB3 H 2.011 0.003 2 288 36 36 LEU HD1 H 0.926 0.003 2 289 36 36 LEU HD2 H 0.926 0.003 2 290 36 36 LEU HG H 1.595 0.01 1 291 36 36 LEU CA C 58.589 0.115 1 292 36 36 LEU CB C 42.017 0.115 1 293 36 36 LEU N N 119.433 0.056 1 294 37 37 SER H H 8.585 0.011 1 295 37 37 SER HA H 4.632 0.003 1 296 37 37 SER HB2 H 4.065 0.002 2 297 37 37 SER HB3 H 4.065 0.002 2 298 37 37 SER CA C 62.896 0.057 1 299 37 37 SER CB C 63.973 0.071 1 300 37 37 SER N N 115.4 0.036 1 301 38 38 ARG H H 8.18 0.01 1 302 38 38 ARG HA H 4.218 0.01 1 303 38 38 ARG HB2 H 2.079 0.006 2 304 38 38 ARG HB3 H 2.079 0.006 2 305 38 38 ARG HD2 H 3.242 0.017 2 306 38 38 ARG HD3 H 3.242 0.017 2 307 38 38 ARG HG2 H 1.834 0.001 2 308 38 38 ARG HG3 H 1.834 0.001 2 309 38 38 ARG CA C 59.259 0.110 1 310 38 38 ARG CB C 30.751 0.067 1 311 38 38 ARG N N 121.516 0.045 1 312 39 39 ARG H H 8.362 0.007 1 313 39 39 ARG HA H 4.373 0.003 1 314 39 39 ARG HB2 H 2.09 0.008 2 315 39 39 ARG HB3 H 2.09 0.008 2 316 39 39 ARG HD2 H 3.247 0.007 2 317 39 39 ARG HD3 H 3.247 0.007 2 318 39 39 ARG HG2 H 1.877 0.012 2 319 39 39 ARG HG3 H 1.877 0.012 2 320 39 39 ARG CA C 58.095 0.141 1 321 39 39 ARG CB C 30.581 0.210 1 322 39 39 ARG N N 117.803 0.073 1 323 40 40 CYS H H 8.423 0.006 1 324 40 40 CYS HA H 4.447 0.002 1 325 40 40 CYS HB2 H 3.083 0.005 2 326 40 40 CYS HB3 H 3.083 0.005 2 327 40 40 CYS CA C 61.514 0.102 1 328 40 40 CYS CB C 28.091 0.091 1 329 40 40 CYS N N 116.351 0.069 1 330 41 41 ARG H H 8.095 0.004 1 331 41 41 ARG HA H 4.204 0.011 1 332 41 41 ARG HB2 H 2.078 0.002 2 333 41 41 ARG HB3 H 2.078 0.002 2 334 41 41 ARG HD2 H 3.325 0.001 2 335 41 41 ARG HD3 H 3.325 0.001 2 336 41 41 ARG HG2 H 1.856 0.002 2 337 41 41 ARG HG3 H 1.856 0.002 2 338 41 41 ARG CA C 58.876 0.102 1 339 41 41 ARG CB C 30.227 0.110 1 340 41 41 ARG N N 119.841 0.022 1 341 42 42 CYS H H 8.061 0.012 1 342 42 42 CYS HA H 4.435 0.003 1 343 42 42 CYS HB2 H 3.067 0.005 2 344 42 42 CYS HB3 H 3.067 0.005 2 345 42 42 CYS CA C 60.508 0.105 1 346 42 42 CYS CB C 27.409 0.097 1 347 42 42 CYS N N 116.22 0.073 1 348 43 43 LYS H H 7.936 0.011 1 349 43 43 LYS HA H 4.244 0.006 1 350 43 43 LYS HB2 H 1.792 0.003 2 351 43 43 LYS HB3 H 1.792 0.003 2 352 43 43 LYS HG2 H 1.387 0.013 2 353 43 43 LYS HG3 H 1.387 0.013 2 354 43 43 LYS CA C 57.48 0.111 1 355 43 43 LYS CB C 32.888 0.148 1 356 43 43 LYS N N 120.337 0.047 1 357 44 44 PHE H H 7.966 0.01 1 358 44 44 PHE HA H 4.664 0.005 1 359 44 44 PHE HB2 H 3.346 0.005 1 360 44 44 PHE HB3 H 3.113 0.005 1 361 44 44 PHE HD1 H 7.369 0.003 3 362 44 44 PHE HD2 H 7.369 0.003 3 363 44 44 PHE CA C 58.606 0.210 1 364 44 44 PHE CB C 39.452 0.1 1 365 44 44 PHE N N 118.202 0.03 1 366 45 45 ASN H H 8.147 0.014 1 367 45 45 ASN HA H 4.771 0.006 1 368 45 45 ASN HB2 H 2.923 0.008 2 369 45 45 ASN HB3 H 2.923 0.008 2 370 45 45 ASN HD21 H 7.548 0.009 1 371 45 45 ASN HD22 H 6.871 0.006 1 372 45 45 ASN CA C 53.951 0.110 1 373 45 45 ASN CB C 39.301 0.152 1 374 45 45 ASN N N 118.296 0.039 1 375 45 45 ASN ND2 N 111.821 0.029 1 376 46 46 GLN H H 8.209 0.009 1 377 46 46 GLN HA H 4.344 0.004 1 378 46 46 GLN HB2 H 2.254 0.005 1 379 46 46 GLN HB3 H 2.128 0.003 1 380 46 46 GLN HG2 H 2.472 0.004 2 381 46 46 GLN HG3 H 2.472 0.004 2 382 46 46 GLN CA C 56.832 0.124 1 383 46 46 GLN CB C 29.314 0.087 1 384 46 46 GLN N N 119.469 0.092 1 385 47 47 GLN H H 8.221 0.011 1 386 47 47 GLN CA C 56.832 0.115 1 387 47 47 GLN CB C 29.314 0.184 1 388 47 47 GLN N N 119.452 0.142 1 389 48 48 GLN H H 8.058 0.01 1 390 48 48 GLN HA H 4.394 0.004 1 391 48 48 GLN HB2 H 2.18 0.01 1 392 48 48 GLN HB3 H 2.078 0.01 1 393 48 48 GLN HG2 H 2.431 0.0 2 394 48 48 GLN HG3 H 2.431 0.0 2 395 48 48 GLN CA C 56.6 0.113 1 396 48 48 GLN CB C 29.578 0.078 1 397 48 48 GLN N N 119.642 0.066 1 398 49 49 ARG H H 8.255 0.007 1 399 49 49 ARG HA H 4.475 0.004 1 400 49 49 ARG HB2 H 1.974 0.001 1 401 49 49 ARG HB3 H 1.905 0.009 1 402 49 49 ARG HD2 H 3.285 0.011 2 403 49 49 ARG HD3 H 3.285 0.011 2 404 49 49 ARG HG2 H 1.732 0.003 2 405 49 49 ARG HG3 H 1.732 0.003 2 406 49 49 ARG CA C 56.569 0.215 1 407 49 49 ARG CB C 30.919 0.097 1 408 49 49 ARG N N 121.599 0.024 1 409 50 50 THR H H 8.113 0.016 1 410 50 50 THR HA H 4.438 0.097 1 411 50 50 THR HB H 4.355 0.006 1 412 50 50 THR HG2 H 1.287 0.003 1 413 50 50 THR CA C 62.13 0.115 1 414 50 50 THR CB C 70.38 0.097 1 415 50 50 THR N N 113.66 0.033 1 416 51 51 GLY H H 8.296 0.021 1 417 51 51 GLY HA2 H 4.06 0.002 2 418 51 51 GLY HA3 H 4.06 0.002 2 419 51 51 GLY CA C 45.374 0.148 1 420 51 51 GLY N N 110.876 0.044 1 421 52 52 GLU H H 8.153 0.007 1 422 52 52 GLU HA H 4.729 0.004 1 423 52 52 GLU HB2 H 1.973 0.001 2 424 52 52 GLU HB3 H 1.973 0.001 2 425 52 52 GLU HG2 H 2.463 0.002 1 426 52 52 GLU HG3 H 2.185 0.003 1 427 52 52 GLU CA C 54.072 0.098 1 428 52 52 GLU CB C 29.347 0.128 1 429 52 52 GLU N N 120.834 0.054 1 430 53 53 PRO HA H 4.495 0.005 1 431 53 53 PRO HB2 H 2.353 0.005 2 432 53 53 PRO HB3 H 2.353 0.005 2 433 53 53 PRO HD2 H 3.814 0.001 2 434 53 53 PRO HD3 H 3.814 0.001 2 435 53 53 PRO HG2 H 2.037 0.007 2 436 53 53 PRO HG3 H 2.037 0.007 2 437 53 53 PRO CA C 63.749 0.110 1 438 53 53 PRO CB C 32.309 0.1 1 439 54 54 ASP H H 8.402 0.009 1 440 54 54 ASP HA H 4.677 0.002 1 441 54 54 ASP HB2 H 2.826 0.005 2 442 54 54 ASP HB3 H 2.826 0.005 2 443 54 54 ASP CA C 54.21 0.105 1 444 54 54 ASP CB C 40.375 0.187 1 445 54 54 ASP N N 119.287 0.112 1 446 55 55 GLU H H 8.249 0.03 1 447 55 55 GLU HA H 4.65 0.001 1 448 55 55 GLU HB2 H 2.182 0.002 1 449 55 55 GLU HB3 H 2.059 0.002 1 450 55 55 GLU HG2 H 2.443 0.005 1 451 55 55 GLU HG3 H 2.443 0.005 1 452 55 55 GLU CA C 56.397 0.098 1 453 55 55 GLU CB C 29.461 0.174 1 454 55 55 GLU N N 120.671 0.175 1 455 56 56 GLU H H 8.257 0.01 1 456 56 56 GLU HA H 4.396 0.033 1 457 56 56 GLU HB2 H 2.182 0.009 1 458 56 56 GLU HB3 H 2.064 0.008 1 459 56 56 GLU HG2 H 2.439 0.008 2 460 56 56 GLU HG3 H 2.439 0.008 2 461 56 56 GLU CA C 56.414 0.141 1 462 56 56 GLU CB C 29.461 0.128 1 463 56 56 GLU N N 119.852 0.082 1 464 57 57 GLU H H 8.311 0.011 1 465 57 57 GLU HA H 4.453 0.017 1 466 57 57 GLU HB2 H 2.18 0.009 1 467 57 57 GLU HB3 H 2.069 0.009 1 468 57 57 GLU HG2 H 2.477 0.004 2 469 57 57 GLU HG3 H 2.477 0.004 2 470 57 57 GLU CA C 56.35 0.114 1 471 57 57 GLU CB C 29.959 0.204 1 472 57 57 GLU N N 121.046 0.07 1 473 58 58 GLY H H 8.407 0.016 1 474 58 58 GLY HA2 H 4.19 0.002 2 475 58 58 GLY HA3 H 4.19 0.002 2 476 58 58 GLY CA C 45.841 0.161 1 477 58 58 GLY N N 109.873 0.087 1 478 59 59 THR H H 8.141 0.012 1 479 59 59 THR HA H 4.348 0.002 1 480 59 59 THR HB H 4.355 0.003 1 481 59 59 THR HG2 H 1.243 0.003 1 482 59 59 THR CA C 63.622 0.121 1 483 59 59 THR CB C 70.393 0.162 1 484 59 59 THR N N 114.486 0.044 1 485 60 60 PHE H H 8.651 0.007 1 486 60 60 PHE HA H 4.439 0.022 1 487 60 60 PHE HB2 H 3.301 0.003 2 488 60 60 PHE HB3 H 3.301 0.003 2 489 60 60 PHE HD1 H 7.307 0.011 3 490 60 60 PHE HD2 H 7.307 0.011 3 491 60 60 PHE CA C 61.359 0.094 1 492 60 60 PHE CB C 38.96 0.151 1 493 60 60 PHE N N 123.173 0.042 1 494 61 61 ARG H H 8.247 0.008 1 495 61 61 ARG HA H 3.932 0.016 1 496 61 61 ARG HB2 H 1.936 0.004 2 497 61 61 ARG HB3 H 1.936 0.004 2 498 61 61 ARG HD2 H 3.303 0.003 2 499 61 61 ARG HD3 H 3.303 0.003 2 500 61 61 ARG HG2 H 1.742 0.004 2 501 61 61 ARG HG3 H 1.742 0.004 2 502 61 61 ARG CA C 59.472 0.067 1 503 61 61 ARG CB C 30.162 0.115 1 504 61 61 ARG N N 118.197 0.052 1 505 62 62 SER H H 8.098 0.008 1 506 62 62 SER HA H 4.313 0.003 1 507 62 62 SER HB2 H 4.025 0.007 2 508 62 62 SER HB3 H 4.025 0.007 2 509 62 62 SER CA C 61.112 0.137 1 510 62 62 SER CB C 63.426 0.098 1 511 62 62 SER N N 113.309 0.103 1 512 63 63 SER H H 8.05 0.014 1 513 63 63 SER HA H 4.361 0.012 1 514 63 63 SER HB2 H 4.068 0.004 1 515 63 63 SER HB3 H 3.919 0.01 1 516 63 63 SER CA C 61.816 0.125 1 517 63 63 SER CB C 64.359 0.101 1 518 63 63 SER N N 118.744 0.068 1 519 64 64 ILE H H 7.813 0.009 1 520 64 64 ILE HA H 3.936 0.004 1 521 64 64 ILE HB H 1.964 0.007 1 522 64 64 ILE HD1 H 0.852 0.005 1 523 64 64 ILE HG12 H 1.501 0.018 1 524 64 64 ILE HG13 H 1.216 0.009 1 525 64 64 ILE HG2 H 0.935 0.013 1 526 64 64 ILE CA C 63.557 0.079 1 527 64 64 ILE CB C 37.482 0.164 1 528 64 64 ILE N N 120.616 0.034 1 529 65 65 ARG H H 7.863 0.012 1 530 65 65 ARG HA H 4.207 0.001 1 531 65 65 ARG HB2 H 2.014 0.005 2 532 65 65 ARG HB3 H 2.014 0.005 2 533 65 65 ARG HD2 H 3.304 0.009 2 534 65 65 ARG HD3 H 3.304 0.009 2 535 65 65 ARG HE H 7.28 0.001 1 536 65 65 ARG HG2 H 1.743 0.009 2 537 65 65 ARG HG3 H 1.743 0.009 2 538 65 65 ARG CA C 58.617 0.10 1 539 65 65 ARG CB C 30.088 0.178 1 540 65 65 ARG N N 120.278 0.096 1 541 66 66 ARG H H 7.934 0.014 1 542 66 66 ARG HA H 4.251 0.013 1 543 66 66 ARG HB2 H 2.043 0.002 2 544 66 66 ARG HB3 H 2.043 0.002 2 545 66 66 ARG HD2 H 3.309 0.007 2 546 66 66 ARG HD3 H 3.309 0.007 2 547 66 66 ARG HG2 H 1.833 0.008 2 548 66 66 ARG HG3 H 1.833 0.008 2 549 66 66 ARG CA C 58.512 0.068 1 550 66 66 ARG CB C 30.618 0.152 1 551 66 66 ARG N N 119.07 0.049 1 552 67 67 LEU H H 8.014 0.006 1 553 67 67 LEU HA H 4.259 0.008 1 554 67 67 LEU HB2 H 1.932 0.002 2 555 67 67 LEU HB3 H 1.932 0.002 2 556 67 67 LEU HD1 H 0.995 0.009 2 557 67 67 LEU HD2 H 0.995 0.009 2 558 67 67 LEU HG H 1.73 0.002 1 559 67 67 LEU CA C 57.012 0.147 1 560 67 67 LEU CB C 42.398 0.18 1 561 67 67 LEU N N 119.999 0.022 1 562 68 68 SER H H 8.091 0.007 1 563 68 68 SER HA H 4.352 0.013 1 564 68 68 SER HB2 H 4.04 0.006 2 565 68 68 SER HB3 H 4.04 0.006 2 566 68 68 SER CA C 60.421 0.112 1 567 68 68 SER CB C 63.997 0.135 1 568 68 68 SER N N 113.037 0.074 1 569 69 69 THR H H 7.765 0.016 1 570 69 69 THR HB H 4.45 0.008 1 571 69 69 THR HG2 H 1.366 0.003 1 572 69 69 THR CA C 63.075 0.215 1 573 69 69 THR CB C 69.994 0.164 1 574 69 69 THR N N 113.132 0.075 1 575 70 70 ARG H H 7.915 0.013 1 576 70 70 ARG HA H 4.402 0.001 1 577 70 70 ARG HB2 H 2.095 0.004 1 578 70 70 ARG HB3 H 1.953 0.006 1 579 70 70 ARG HD2 H 3.304 0.001 2 580 70 70 ARG HD3 H 3.304 0.001 2 581 70 70 ARG HG2 H 1.815 0.004 2 582 70 70 ARG HG3 H 1.815 0.004 2 583 70 70 ARG CA C 57.068 0.115 1 584 70 70 ARG CB C 30.778 0.203 1 585 70 70 ARG N N 121.113 0.065 1 586 71 71 ARG H H 7.891 0.019 1 587 71 71 ARG HA H 4.421 0.019 1 588 71 71 ARG HB2 H 2.067 0.001 1 589 71 71 ARG HB3 H 1.874 0.002 1 590 71 71 ARG HD2 H 3.305 0.003 2 591 71 71 ARG HD3 H 3.305 0.003 2 592 71 71 ARG HG2 H 1.8 0.002 2 593 71 71 ARG HG3 H 1.8 0.002 2 594 71 71 ARG CA C 56.407 0.1 1 595 71 71 ARG CB C 31.156 0.204 1 596 71 71 ARG N N 118.899 0.147 1 597 72 72 ARG H H 7.804 0.006 1 598 72 72 ARG HD2 H 3.281 0.008 2 599 72 72 ARG HD3 H 3.281 0.008 2 600 72 72 ARG CA C 57.289 0.131 1 601 72 72 ARG CB C 31.414 0.097 1 602 72 72 ARG N N 124.828 0.132 1 stop_ save_