data_18222 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone structure of human membrane protein TMEM141 ; _BMRB_accession_number 18222 _BMRB_flat_file_name bmr18222.str _Entry_type original _Submission_date 2012-01-26 _Accession_date 2012-01-26 _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 Bayrhuber Monika . . 2 Klammt Christian . . 3 Maslennikov Innokentiy . . 4 Riek Roland . . 5 Choe Senyon . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 281 "13C chemical shifts" 197 "15N chemical shifts" 103 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-12 update BMRB 'update entry citation' 2012-05-22 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18217 HIGD1A 18218 HIGD1B 18219 TMEM14A(NOE) 18220 TMEM14A(PRE) 18221 FAM14B 18223 TMEM14C stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Facile backbone structure determination of human membrane proteins by NMR spectroscopy.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22609626 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Klammt Christian . . 2 Maslennikov Innokentiy . . 3 Bayrhuber Monika . . 4 Eichmann Cedric . . 5 Vajpai Navratna . . 6 Chiu 'Ellis Jeremy Chua' . . 7 Blain Katherine Y. . 8 Esquivies Luis . . 9 Kwon 'June Hyun Jung' . . 10 Balana Bartosz . . 11 Pieper Ursula . . 12 Sali Andrej . . 13 Slesinger Paul A. . 14 Kwiatkowski Witek . . 15 Riek Roland . . 16 Choe Senyon . . stop_ _Journal_abbreviation 'Nat. Methods' _Journal_name_full 'Nature methods' _Journal_volume 9 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 834 _Page_last 839 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name TMEM141 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TMEM141 $TMEM141 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_TMEM141 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 11886.771 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; MVNLGLSRVDDAVAAKHPGL GEYAACQSHAFMKGVFTFVT GTGMAFGLQMFIQRKFPYPL QWSLLVAVVAGSVVSYGVTR VESEKCNNLWLFLETGQLPK DRSTDQRS ; loop_ _Residue_seq_code _Residue_label 1 MET 2 VAL 3 ASN 4 LEU 5 GLY 6 LEU 7 SER 8 ARG 9 VAL 10 ASP 11 ASP 12 ALA 13 VAL 14 ALA 15 ALA 16 LYS 17 HIS 18 PRO 19 GLY 20 LEU 21 GLY 22 GLU 23 TYR 24 ALA 25 ALA 26 CYS 27 GLN 28 SER 29 HIS 30 ALA 31 PHE 32 MET 33 LYS 34 GLY 35 VAL 36 PHE 37 THR 38 PHE 39 VAL 40 THR 41 GLY 42 THR 43 GLY 44 MET 45 ALA 46 PHE 47 GLY 48 LEU 49 GLN 50 MET 51 PHE 52 ILE 53 GLN 54 ARG 55 LYS 56 PHE 57 PRO 58 TYR 59 PRO 60 LEU 61 GLN 62 TRP 63 SER 64 LEU 65 LEU 66 VAL 67 ALA 68 VAL 69 VAL 70 ALA 71 GLY 72 SER 73 VAL 74 VAL 75 SER 76 TYR 77 GLY 78 VAL 79 THR 80 ARG 81 VAL 82 GLU 83 SER 84 GLU 85 LYS 86 CYS 87 ASN 88 ASN 89 LEU 90 TRP 91 LEU 92 PHE 93 LEU 94 GLU 95 THR 96 GLY 97 GLN 98 LEU 99 PRO 100 LYS 101 ASP 102 ARG 103 SER 104 THR 105 ASP 106 GLN 107 ARG 108 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 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 2LOR "Backbone Structure Of Human Membrane Protein Tmem141" 100.00 108 100.00 100.00 1.13e-73 GB AAH07834 "Transmembrane protein 141 [Homo sapiens]" 100.00 108 100.00 100.00 1.13e-73 GB ADQ32379 "transmembrane protein 141 [synthetic construct]" 100.00 108 100.00 100.00 1.13e-73 GB AIC52656 "TMEM141, partial [synthetic construct]" 100.00 108 100.00 100.00 1.13e-73 GB EAW88275 "hCG2039834, isoform CRA_j [Homo sapiens]" 58.33 272 98.41 100.00 9.96e-36 GB EAW88277 "hCG2039833, isoform CRA_a [Homo sapiens]" 100.00 108 100.00 100.00 1.13e-73 REF NP_116317 "transmembrane protein 141 [Homo sapiens]" 100.00 108 100.00 100.00 1.13e-73 REF XP_001162853 "PREDICTED: transmembrane protein 141 isoform X3 [Pan troglodytes]" 100.00 108 98.15 99.07 1.42e-72 REF XP_002820449 "PREDICTED: transmembrane protein 141 [Pongo abelii]" 100.00 108 97.22 98.15 3.54e-71 REF XP_003279836 "PREDICTED: transmembrane protein 141 [Nomascus leucogenys]" 100.00 108 97.22 98.15 2.31e-71 REF XP_003817020 "PREDICTED: transmembrane protein 141 isoform X2 [Pan paniscus]" 100.00 108 99.07 100.00 1.56e-73 SP Q96I45 "RecName: Full=Transmembrane protein 141" 100.00 108 100.00 100.00 1.13e-73 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TMEM141 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 $TMEM141 'cell free synthesis' . E. "coli - cell free" . p23-GWN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_N _Saveframe_category sample _Sample_type micelle _Details 'U-15N-labeled protein' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TMEM141 0.2 mM [U-15N] MES-Bis-TRIS 20 mM 'natural abundance' LMPG 3 % 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_NC _Saveframe_category sample _Sample_type micelle _Details 'U-15N-13C-labeled protein' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TMEM141 0.2 mM '[U-15N; U-13C]' MES-Bis-TRIS 20 mM 'natural abundance' LMPG 3 % 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_NCD _Saveframe_category sample _Sample_type micelle _Details 'U-15N-13C-2H-labeled protein' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TMEM141 0.2 mM '[U-15N; U-13C; U-2H]' MES-Bis-TRIS 20 mM 'natural abundance' LMPG 3 % 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_samples_SL _Saveframe_category sample _Sample_type micelle _Details 'Single-cysteine U-15N-labeled mutants with paramagnetic spin-label, MTSL' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TMEM141 0.2 mM [U-15N] MES-Bis-TRIS 20 mM 'natural abundance' LMPG 3 % 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_samples_DL _Saveframe_category sample _Sample_type micelle _Details 'Single-cysteine U-15N-labeled mutants with diamagnetic analog of MTSL' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TMEM141 0.2 mM [U-15N] MES-Bis-TRIS 20 mM 'natural abundance' LMPG 3 % 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' processing stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'structure analysis' 'structure visualization' stop_ _Details . save_ save_Sparky _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_N save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_NCD save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_NCD save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_NCD save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_N save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $samples_SL save_ save_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $samples_DL save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_NC save_ save_3D_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_NC 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 30 mM pH 6.0 . pH pressure 1 . atm temperature 310 . 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 water C 13 protons ppm 4.703 internal indirect . . . 0.25144953 water H 1 protons ppm 4.703 internal direct . . . 1.0 water N 15 protons ppm 4.703 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 HNCACB' '3D 1H-15N NOESY' '3D HNCA' '3D HN(CO)CA' stop_ loop_ _Sample_label $sample_NCD $sample_N $sample_NC stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name TMEM141 _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 MET CA C 54.68 0.1 1 2 2 2 VAL H H 8.01 0.01 1 3 2 2 VAL CA C 61.6 0.1 1 4 2 2 VAL CB C 31.9 0.1 1 5 2 2 VAL N N 121.59 0.1 1 6 3 3 ASN H H 8.36 0.01 1 7 3 3 ASN HA H 4.02 0.01 1 8 3 3 ASN HB2 H 2.63 0.01 2 9 3 3 ASN HB3 H 2.76 0.01 2 10 3 3 ASN CA C 52.64 0.1 1 11 3 3 ASN CB C 38.33 0.1 1 12 3 3 ASN N N 122.52 0.1 1 13 4 4 LEU H H 8.22 0.01 1 14 4 4 LEU HA H 4.22 0.01 1 15 4 4 LEU CA C 54.62 0.1 1 16 4 4 LEU CB C 41.68 0.1 1 17 4 4 LEU N N 123.83 0.1 1 18 5 5 GLY H H 8.03 0.01 1 19 5 5 GLY HA2 H 3.83 0.01 2 20 5 5 GLY HA3 H 3.83 0.01 2 21 5 5 GLY CA C 45.8 0.1 1 22 5 5 GLY N N 106.81 0.1 1 23 6 6 LEU H H 8.03 0.01 1 24 6 6 LEU HA H 4.05 0.01 1 25 6 6 LEU HB2 H 1.59 0.01 2 26 6 6 LEU HB3 H 1.59 0.01 2 27 6 6 LEU CA C 55.99 0.1 1 28 6 6 LEU CB C 40.8 0.1 1 29 6 6 LEU N N 120.82 0.1 1 30 7 7 SER H H 8.36 0.01 1 31 7 7 SER HA H 4.1 0.01 1 32 7 7 SER HB2 H 3.82 0.01 2 33 7 7 SER HB3 H 3.82 0.01 2 34 7 7 SER CA C 60.58 0.1 1 35 7 7 SER CB C 62.06 0.1 1 36 7 7 SER N N 115.54 0.1 1 37 8 8 ARG H H 7.83 0.01 1 38 8 8 ARG HA H 4.16 0.01 1 39 8 8 ARG HB2 H 1.81 0.01 2 40 8 8 ARG HB3 H 1.81 0.01 2 41 8 8 ARG HD2 H 2.99 0.01 2 42 8 8 ARG HD3 H 2.99 0.01 2 43 8 8 ARG CA C 57.35 0.1 1 44 8 8 ARG CB C 29.23 0.1 1 45 8 8 ARG N N 120.69 0.1 1 46 9 9 VAL H H 7.62 0.01 1 47 9 9 VAL HA H 4.17 0.01 1 48 9 9 VAL HB H 2.11 0.01 1 49 9 9 VAL HG1 H 0.89 0.01 2 50 9 9 VAL HG2 H 0.89 0.01 2 51 9 9 VAL CA C 64.72 0.1 1 52 9 9 VAL CB C 30.9 0.1 1 53 9 9 VAL N N 119.33 0.1 1 54 10 10 ASP H H 8.18 0.01 1 55 10 10 ASP CA C 54.96 0.1 1 56 10 10 ASP CB C 37.8 0.1 1 57 10 10 ASP N N 119.52 0.1 1 58 11 11 ASP H H 7.95 0.01 1 59 11 11 ASP CA C 54.44 0.1 1 60 11 11 ASP CB C 37.84 0.1 1 61 11 11 ASP N N 121.55 0.1 1 62 12 12 ALA H H 8.09 0.01 1 63 12 12 ALA CA C 54.37 0.1 1 64 12 12 ALA CB C 24.73 0.1 1 65 12 12 ALA N N 120.22 0.1 1 66 13 13 VAL H H 7.98 0.01 1 67 13 13 VAL HA H 4.14 0.01 1 68 13 13 VAL HB H 2.1 0.01 1 69 13 13 VAL HG1 H 0.93 0.01 2 70 13 13 VAL HG2 H 0.93 0.01 2 71 13 13 VAL CA C 64.9 0.1 1 72 13 13 VAL CB C 31 0.1 1 73 13 13 VAL N N 116.91 0.1 1 74 14 14 ALA H H 8.03 0.01 1 75 14 14 ALA HA H 4.02 0.01 1 76 14 14 ALA HB H 1.37 0.01 1 77 14 14 ALA CA C 53.8 0.1 1 78 14 14 ALA CB C 17.79 0.1 1 79 14 14 ALA N N 122.2 0.1 1 80 15 15 ALA H H 7.53 0.01 1 81 15 15 ALA HB H 1.34 0.01 1 82 15 15 ALA CA C 53.23 0.1 1 83 15 15 ALA CB C 18.01 0.1 1 84 15 15 ALA N N 118.6 0.1 1 85 16 16 LYS H H 7.49 0.01 1 86 16 16 LYS HA H 4.08 0.01 1 87 16 16 LYS CA C 55.67 0.1 1 88 16 16 LYS CB C 32.64 0.1 1 89 16 16 LYS N N 115.82 0.1 1 90 17 17 HIS H H 8.13 0.01 1 91 17 17 HIS HA H 4.1 0.01 1 92 17 17 HIS HB2 H 2.99 0.01 2 93 17 17 HIS HB3 H 2.99 0.01 2 94 17 17 HIS CA C 52.82 0.1 1 95 17 17 HIS CB C 28.4 0.1 1 96 17 17 HIS N N 116.79 0.1 1 97 18 18 PRO CA C 63.8 0.1 1 98 18 18 PRO CB C 30.8 0.1 1 99 19 19 GLY H H 8.73 0.01 1 100 19 19 GLY HA2 H 3.94 0.01 2 101 19 19 GLY HA3 H 3.94 0.01 2 102 19 19 GLY CA C 45.49 0.1 1 103 19 19 GLY N N 110.26 0.1 1 104 20 20 LEU H H 7.98 0.01 1 105 20 20 LEU HA H 4.09 0.01 1 106 20 20 LEU HB2 H 1.63 0.01 2 107 20 20 LEU HB3 H 1.63 0.01 2 108 20 20 LEU CA C 57.06 0.1 1 109 20 20 LEU N N 122.65 0.1 1 110 21 21 GLY H H 8.57 0.01 1 111 21 21 GLY HA2 H 3.8 0.01 2 112 21 21 GLY HA3 H 3.64 0.01 2 113 21 21 GLY CA C 46.71 0.1 1 114 21 21 GLY N N 107 0.1 1 115 22 22 GLU H H 8.1 0.01 1 116 22 22 GLU HA H 3.99 0.01 1 117 22 22 GLU HB2 H 1.94 0.01 2 118 22 22 GLU HB3 H 1.94 0.01 2 119 22 22 GLU HG2 H 2.21 0.01 2 120 22 22 GLU HG3 H 2.21 0.01 2 121 22 22 GLU CA C 58.28 0.1 1 122 22 22 GLU CB C 28.01 0.1 1 123 22 22 GLU N N 121.61 0.1 1 124 23 23 TYR H H 7.91 0.01 1 125 23 23 TYR CA C 60.38 0.1 1 126 23 23 TYR CB C 37.75 0.1 1 127 23 23 TYR N N 120.87 0.1 1 128 24 24 ALA H H 8.41 0.01 1 129 24 24 ALA HA H 4.14 0.01 1 130 24 24 ALA HB H 1.35 0.01 1 131 24 24 ALA CA C 54.26 0.1 1 132 24 24 ALA N N 121.42 0.1 1 133 25 25 ALA H H 8.09 0.01 1 134 25 25 ALA CA C 54.37 0.1 1 135 25 25 ALA N N 120.22 0.1 1 136 26 26 CYS H H 7.95 0.01 1 137 26 26 CYS CA C 61.18 0.1 1 138 26 26 CYS CB C 26.39 0.1 1 139 26 26 CYS N N 116.76 0.1 1 140 27 27 GLN H H 8.06 0.01 1 141 27 27 GLN CA C 55.97 0.1 1 142 27 27 GLN N N 118.69 0.1 1 143 28 28 SER H H 7.98 0.01 1 144 28 28 SER HA H 3.99 0.01 1 145 28 28 SER CA C 61.11 0.1 1 146 28 28 SER N N 115.49 0.1 1 147 29 29 HIS H H 8.18 0.01 1 148 29 29 HIS CA C 58.19 0.1 1 149 29 29 HIS CB C 27.46 0.1 1 150 29 29 HIS N N 120.88 0.1 1 151 30 30 ALA H H 8.04 0.01 1 152 30 30 ALA CA C 54.56 0.1 1 153 30 30 ALA CB C 17.49 0.1 1 154 30 30 ALA N N 122.92 0.1 1 155 31 31 PHE H H 8.23 0.01 1 156 31 31 PHE HB2 H 3.12 0.01 2 157 31 31 PHE HB3 H 3.12 0.01 2 158 31 31 PHE CA C 60.37 0.1 1 159 31 31 PHE CB C 38.52 0.1 1 160 31 31 PHE N N 119.34 0.1 1 161 32 32 MET H H 8.12 0.01 1 162 32 32 MET HA H 4.05 0.01 1 163 32 32 MET HB2 H 2.42 0.01 2 164 32 32 MET HB3 H 2.42 0.01 2 165 32 32 MET HG2 H 2.61 0.01 2 166 32 32 MET HG3 H 2.61 0.01 2 167 32 32 MET CA C 58.28 0.1 1 168 32 32 MET CB C 31.09 0.1 1 169 32 32 MET N N 118.11 0.1 1 170 33 33 LYS H H 7.97 0.01 1 171 33 33 LYS HA H 3.93 0.01 1 172 33 33 LYS HB2 H 1.75 0.01 2 173 33 33 LYS HB3 H 1.75 0.01 2 174 33 33 LYS CA C 59.04 0.1 1 175 33 33 LYS CB C 30.99 0.1 1 176 33 33 LYS N N 119.04 0.1 1 177 34 34 GLY H H 8.03 0.01 1 178 34 34 GLY HA2 H 3.79 0.01 2 179 34 34 GLY HA3 H 3.79 0.01 2 180 34 34 GLY CA C 46.61 0.1 1 181 34 34 GLY N N 108.84 0.1 1 182 35 35 VAL H H 8.09 0.01 1 183 35 35 VAL HA H 4.22 0.01 1 184 35 35 VAL HB H 2.02 0.01 1 185 35 35 VAL HG1 H 0.63 0.01 1 186 35 35 VAL HG2 H 0.77 0.01 1 187 35 35 VAL CA C 66.31 0.1 1 188 35 35 VAL CB C 30.56 0.1 1 189 35 35 VAL N N 122.91 0.1 1 190 36 36 PHE H H 8.35 0.01 1 191 36 36 PHE HB2 H 3.1 0.01 2 192 36 36 PHE HB3 H 3.23 0.01 2 193 36 36 PHE CA C 61.35 0.1 1 194 36 36 PHE CB C 38.09 0.1 1 195 36 36 PHE N N 120.02 0.1 1 196 37 37 THR H H 8.52 0.01 1 197 37 37 THR HA H 4.05 0.01 1 198 37 37 THR CA C 66 0.1 1 199 37 37 THR CB C 68.27 0.1 1 200 37 37 THR N N 116.98 0.1 1 201 38 38 PHE H H 8.01 0.01 1 202 38 38 PHE HA H 4.36 0.01 1 203 38 38 PHE HB2 H 3.14 0.01 2 204 38 38 PHE HB3 H 3.14 0.01 2 205 38 38 PHE CA C 61.14 0.1 1 206 38 38 PHE CB C 41.2 0.1 1 207 38 38 PHE N N 123.09 0.1 1 208 39 39 VAL H H 8.53 0.01 1 209 39 39 VAL HA H 4.21 0.01 1 210 39 39 VAL HB H 2.07 0.01 1 211 39 39 VAL HG1 H 1.17 0.01 2 212 39 39 VAL HG2 H 1.17 0.01 2 213 39 39 VAL CA C 66 0.1 1 214 39 39 VAL CB C 30.86 0.1 1 215 39 39 VAL N N 117.28 0.1 1 216 40 40 THR H H 7.7 0.01 1 217 40 40 THR HA H 4.06 0.01 1 218 40 40 THR CA C 63.39 0.1 1 219 40 40 THR CB C 68.65 0.1 1 220 40 40 THR N N 109.47 0.1 1 221 41 41 GLY H H 7.7 0.01 1 222 41 41 GLY HA2 H 4.01 0.01 2 223 41 41 GLY HA3 H 4.01 0.01 2 224 41 41 GLY CA C 45.58 0.1 1 225 41 41 GLY N N 110.77 0.1 1 226 42 42 THR H H 7.72 0.01 1 227 42 42 THR CA C 63.3 0.1 1 228 42 42 THR CB C 69.49 0.1 1 229 42 42 THR N N 114.52 0.1 1 230 43 43 GLY H H 8.11 0.01 1 231 43 43 GLY HA2 H 3.72 0.01 2 232 43 43 GLY HA3 H 3.72 0.01 2 233 43 43 GLY CA C 46.25 0.1 1 234 43 43 GLY N N 109.54 0.1 1 235 44 44 MET H H 7.73 0.01 1 236 44 44 MET HA H 4.1 0.01 1 237 44 44 MET HB2 H 1.95 0.01 2 238 44 44 MET HB3 H 1.95 0.01 2 239 44 44 MET HG2 H 2.42 0.01 2 240 44 44 MET HG3 H 2.27 0.01 2 241 44 44 MET CA C 57.7 0.1 1 242 44 44 MET CB C 32.03 0.1 1 243 44 44 MET N N 120.24 0.1 1 244 45 45 ALA H H 7.95 0.01 1 245 45 45 ALA CA C 54.44 0.1 1 246 45 45 ALA CB C 17.4 0.1 1 247 45 45 ALA N N 121.56 0.1 1 248 46 46 PHE H H 7.86 0.01 1 249 46 46 PHE HA H 3.93 0.01 1 250 46 46 PHE HB2 H 3.05 0.01 2 251 46 46 PHE HB3 H 3.05 0.01 2 252 46 46 PHE CA C 59.82 0.1 1 253 46 46 PHE CB C 38.26 0.1 1 254 46 46 PHE N N 118.26 0.1 1 255 47 47 GLY H H 8.2 0.01 1 256 47 47 GLY HA2 H 3.71 0.01 2 257 47 47 GLY HA3 H 3.71 0.01 2 258 47 47 GLY CA C 46.56 0.1 1 259 47 47 GLY N N 107.3 0.1 1 260 48 48 LEU H H 8.18 0.01 1 261 48 48 LEU HA H 4.04 0.01 1 262 48 48 LEU HB2 H 1.65 0.01 2 263 48 48 LEU HB3 H 1.65 0.01 2 264 48 48 LEU CA C 57.58 0.1 1 265 48 48 LEU CB C 40.79 0.1 1 266 48 48 LEU N N 121.92 0.1 1 267 49 49 GLN H H 8.08 0.01 1 268 49 49 GLN HA H 3.83 0.01 1 269 49 49 GLN HB2 H 1.66 0.01 2 270 49 49 GLN HB3 H 1.66 0.01 2 271 49 49 GLN HG2 H 2.01 0.01 2 272 49 49 GLN HG3 H 2.01 0.01 2 273 49 49 GLN CA C 58.88 0.1 1 274 49 49 GLN CB C 27.24 0.1 1 275 49 49 GLN N N 118.27 0.1 1 276 50 50 MET H H 7.88 0.01 1 277 50 50 MET HA H 4.01 0.01 1 278 50 50 MET HB2 H 2.01 0.01 2 279 50 50 MET HB3 H 2.01 0.01 2 280 50 50 MET HG2 H 2.23 0.01 2 281 50 50 MET HG3 H 2.23 0.01 2 282 50 50 MET CA C 57.73 0.1 1 283 50 50 MET CB C 27.16 0.1 1 284 50 50 MET N N 117.63 0.1 1 285 51 51 PHE H H 7.89 0.01 1 286 51 51 PHE CA C 60.85 0.1 1 287 51 51 PHE CB C 38.72 0.1 1 288 51 51 PHE N N 119.55 0.1 1 289 52 52 ILE H H 8.11 0.01 1 290 52 52 ILE HA H 4.05 0.01 1 291 52 52 ILE HB H 1.93 0.01 1 292 52 52 ILE CA C 63.56 0.1 1 293 52 52 ILE CB C 36.81 0.1 1 294 52 52 ILE N N 117.95 0.1 1 295 53 53 GLN H H 7.93 0.01 1 296 53 53 GLN CA C 57.2 0.1 1 297 53 53 GLN CB C 27.87 0.1 1 298 53 53 GLN N N 117.36 0.1 1 299 54 54 ARG H H 7.54 0.01 1 300 54 54 ARG HA H 3.95 0.01 1 301 54 54 ARG HB2 H 1.67 0.01 2 302 54 54 ARG HB3 H 1.67 0.01 2 303 54 54 ARG CA C 56.48 0.1 1 304 54 54 ARG CB C 28.97 0.1 1 305 54 54 ARG N N 116.84 0.1 1 306 55 55 LYS H H 7.66 0.01 1 307 55 55 LYS HA H 4.08 0.01 1 308 55 55 LYS CA C 55.03 0.1 1 309 55 55 LYS CB C 32.01 0.1 1 310 55 55 LYS N N 117.9 0.1 1 311 56 56 PHE H H 8.08 0.01 1 312 56 56 PHE HB2 H 2.83 0.01 2 313 56 56 PHE HB3 H 2.98 0.01 2 314 56 56 PHE CA C 55.19 0.1 1 315 56 56 PHE CB C 38.97 0.1 1 316 56 56 PHE N N 121.06 0.1 1 317 57 57 PRO CA C 62.39 0.1 1 318 57 57 PRO CB C 30.58 0.1 1 319 58 58 TYR H H 7.7 0.01 1 320 58 58 TYR CA C 55.77 0.1 1 321 58 58 TYR CB C 40.22 0.1 1 322 58 58 TYR N N 120.24 0.1 1 323 59 59 PRO CA C 62.13 0.1 1 324 59 59 PRO CB C 33.34 0.1 1 325 60 60 LEU H H 7.88 0.01 1 326 60 60 LEU CA C 54.25 0.1 1 327 60 60 LEU CB C 41.47 0.1 1 328 60 60 LEU N N 122.21 0.1 1 329 61 61 GLN H H 7.97 0.01 1 330 61 61 GLN CA C 54.17 0.1 1 331 61 61 GLN N N 122.47 0.1 1 332 62 62 TRP H H 8.24 0.01 1 333 62 62 TRP HB2 H 3.18 0.01 2 334 62 62 TRP HB3 H 3.18 0.01 2 335 62 62 TRP CA C 59.83 0.1 1 336 62 62 TRP CB C 28.8 0.1 1 337 62 62 TRP N N 124.59 0.1 1 338 63 63 SER H H 8.41 0.01 1 339 63 63 SER CA C 61.1 0.1 1 340 63 63 SER N N 113.32 0.1 1 341 64 64 LEU H H 7.23 0.01 1 342 64 64 LEU CA C 56.88 0.1 1 343 64 64 LEU CB C 40.83 0.1 1 344 64 64 LEU N N 123.23 0.1 1 345 65 65 LEU H H 7.51 0.01 1 346 65 65 LEU HA H 3.89 0.01 1 347 65 65 LEU HB2 H 1.62 0.01 2 348 65 65 LEU HB3 H 1.62 0.01 2 349 65 65 LEU HG H 1.45 0.01 1 350 65 65 LEU CA C 57.58 0.1 1 351 65 65 LEU CB C 40.71 0.1 1 352 65 65 LEU N N 119.4 0.1 1 353 66 66 VAL H H 7.95 0.01 1 354 66 66 VAL HA H 3.96 0.01 1 355 66 66 VAL HB H 1.94 0.01 1 356 66 66 VAL CA C 66.26 0.1 1 357 66 66 VAL CB C 30.57 0.1 1 358 66 66 VAL N N 116.95 0.1 1 359 67 67 ALA H H 7.45 0.01 1 360 67 67 ALA HA H 4 0.01 1 361 67 67 ALA HB H 1.44 0.01 1 362 67 67 ALA CA C 54.78 0.1 1 363 67 67 ALA CB C 17.44 0.1 1 364 67 67 ALA N N 120.65 0.1 1 365 68 68 VAL H H 7.96 0.01 1 366 68 68 VAL HA H 3.75 0.01 1 367 68 68 VAL HB H 2.11 0.01 1 368 68 68 VAL HG1 H 0.99 0.01 2 369 68 68 VAL HG2 H 0.99 0.01 2 370 68 68 VAL CA C 65.25 0.1 1 371 68 68 VAL CB C 30.85 0.1 1 372 68 68 VAL N N 118.44 0.1 1 373 69 69 VAL H H 8.08 0.01 1 374 69 69 VAL HA H 4.22 0.01 1 375 69 69 VAL HB H 2.1 0.01 1 376 69 69 VAL CA C 66.02 0.1 1 377 69 69 VAL CB C 30.85 0.1 1 378 69 69 VAL N N 120.8 0.1 1 379 70 70 ALA H H 8.66 0.01 1 380 70 70 ALA HA H 3.92 0.01 1 381 70 70 ALA HB H 1.36 0.01 1 382 70 70 ALA CA C 54.92 0.1 1 383 70 70 ALA CB C 17.62 0.1 1 384 70 70 ALA N N 121.74 0.1 1 385 71 71 GLY H H 8.01 0.01 1 386 71 71 GLY HA2 H 3.84 0.01 2 387 71 71 GLY HA3 H 3.84 0.01 2 388 71 71 GLY CA C 46.3 0.1 1 389 71 71 GLY N N 103.45 0.1 1 390 72 72 SER H H 7.87 0.01 1 391 72 72 SER CA C 61.26 0.1 1 392 72 72 SER CB C 62.87 0.1 1 393 72 72 SER N N 118.16 0.1 1 394 73 73 VAL H H 8.05 0.01 1 395 73 73 VAL CA C 65.75 0.1 1 396 73 73 VAL CB C 30.74 0.1 1 397 73 73 VAL N N 121.34 0.1 1 398 74 74 VAL H H 7.88 0.01 1 399 74 74 VAL CA C 65.77 0.1 1 400 74 74 VAL CB C 30.74 0.1 1 401 74 74 VAL N N 118.68 0.1 1 402 75 75 SER H H 7.87 0.01 1 403 75 75 SER HA H 4.1 0.01 1 404 75 75 SER CA C 60.87 0.1 1 405 75 75 SER CB C 62.34 0.1 1 406 75 75 SER N N 114.75 0.1 1 407 76 76 TYR H H 7.86 0.01 1 408 76 76 TYR CA C 60.05 0.1 1 409 76 76 TYR CB C 37.98 0.1 1 410 76 76 TYR N N 121.11 0.1 1 411 77 77 GLY H H 8.2 0.01 1 412 77 77 GLY HA2 H 3.71 0.01 2 413 77 77 GLY HA3 H 3.71 0.01 2 414 77 77 GLY CA C 46.56 0.1 1 415 77 77 GLY N N 107.3 0.1 1 416 78 78 VAL H H 8.14 0.01 1 417 78 78 VAL HA H 4.17 0.01 1 418 78 78 VAL HB H 2.1 0.01 1 419 78 78 VAL CA C 64.65 0.1 1 420 78 78 VAL N N 119.47 0.1 1 421 79 79 THR H H 7.64 0.01 1 422 79 79 THR CA C 63.46 0.1 1 423 79 79 THR CB C 68.65 0.1 1 424 79 79 THR N N 112.1 0.1 1 425 80 80 ARG H H 7.68 0.01 1 426 80 80 ARG HA H 4.16 0.01 1 427 80 80 ARG HB2 H 1.64 0.01 2 428 80 80 ARG HB3 H 1.64 0.01 2 429 80 80 ARG CA C 56.79 0.1 1 430 80 80 ARG CB C 29.43 0.1 1 431 80 80 ARG N N 120.77 0.1 1 432 81 81 VAL H H 7.73 0.01 1 433 81 81 VAL HA H 3.92 0.01 1 434 81 81 VAL HB H 2.05 0.01 1 435 81 81 VAL CA C 63.34 0.1 1 436 81 81 VAL CB C 31.26 0.1 1 437 81 81 VAL N N 118.37 0.1 1 438 82 82 GLU H H 7.92 0.01 1 439 82 82 GLU CA C 56.32 0.1 1 440 82 82 GLU CB C 27.93 0.1 1 441 82 82 GLU N N 120.62 0.1 1 442 83 83 SER H H 7.96 0.01 1 443 83 83 SER CA C 59.25 0.1 1 444 83 83 SER CB C 63.16 0.1 1 445 83 83 SER N N 116.24 0.1 1 446 84 84 GLU H H 8.47 0.01 1 447 84 84 GLU HA H 4.08 0.01 1 448 84 84 GLU HB2 H 2.01 0.01 2 449 84 84 GLU HB3 H 2.01 0.01 2 450 84 84 GLU HG2 H 2.26 0.01 2 451 84 84 GLU HG3 H 2.26 0.01 2 452 84 84 GLU CA C 57.86 0.1 1 453 84 84 GLU CB C 28.19 0.1 1 454 84 84 GLU N N 123.28 0.1 1 455 85 85 LYS H H 7.94 0.01 1 456 85 85 LYS HA H 4.1 0.01 1 457 85 85 LYS HB2 H 1.77 0.01 2 458 85 85 LYS HB3 H 1.77 0.01 2 459 85 85 LYS CA C 57.78 0.1 1 460 85 85 LYS CB C 31.38 0.1 1 461 85 85 LYS N N 118.65 0.1 1 462 86 86 CYS H H 7.84 0.01 1 463 86 86 CYS CA C 60.91 0.1 1 464 86 86 CYS CB C 26.74 0.1 1 465 86 86 CYS N N 117.07 0.1 1 466 87 87 ASN H H 8.11 0.01 1 467 87 87 ASN HA H 4.13 0.01 1 468 87 87 ASN HB2 H 2.76 0.01 2 469 87 87 ASN HB3 H 2.76 0.01 2 470 87 87 ASN CA C 55.75 0.1 1 471 87 87 ASN CB C 38.05 0.1 1 472 87 87 ASN N N 119.37 0.1 1 473 88 88 ASN H H 8.28 0.01 1 474 88 88 ASN HA H 4.28 0.01 1 475 88 88 ASN HB2 H 2.79 0.01 2 476 88 88 ASN HB3 H 2.79 0.01 2 477 88 88 ASN CA C 55.19 0.1 1 478 88 88 ASN CB C 37.4 0.1 1 479 88 88 ASN N N 117.57 0.1 1 480 89 89 LEU H H 7.79 0.01 1 481 89 89 LEU HA H 4.07 0.01 1 482 89 89 LEU HB2 H 1.56 0.01 2 483 89 89 LEU HB3 H 1.56 0.01 2 484 89 89 LEU CA C 57.58 0.1 1 485 89 89 LEU CB C 40.49 0.1 1 486 89 89 LEU N N 121.94 0.1 1 487 90 90 TRP H H 7.85 0.01 1 488 90 90 TRP CA C 59.12 0.1 1 489 90 90 TRP CB C 28.8 0.1 1 490 90 90 TRP N N 119.22 0.1 1 491 91 91 LEU H H 7.92 0.01 1 492 91 91 LEU CA C 57.3 0.1 1 493 91 91 LEU CB C 40.61 0.1 1 494 91 91 LEU N N 117.87 0.1 1 495 92 92 PHE H H 7.86 0.01 1 496 92 92 PHE CA C 60.39 0.1 1 497 92 92 PHE CB C 37.98 0.1 1 498 92 92 PHE N N 121.28 0.1 1 499 93 93 LEU H H 7.98 0.01 1 500 93 93 LEU CA C 56.86 0.1 1 501 93 93 LEU CB C 40.55 0.1 1 502 93 93 LEU N N 119.86 0.1 1 503 94 94 GLU H H 7.89 0.01 1 504 94 94 GLU HA H 3.81 0.01 1 505 94 94 GLU HB2 H 1.79 0.01 2 506 94 94 GLU HB3 H 1.79 0.01 2 507 94 94 GLU HG2 H 2.08 0.01 2 508 94 94 GLU HG3 H 2.08 0.01 2 509 94 94 GLU CA C 57.21 0.1 1 510 94 94 GLU CB C 28.47 0.1 1 511 94 94 GLU N N 114.66 0.1 1 512 95 95 THR H H 7.69 0.01 1 513 95 95 THR CA C 62.15 0.1 1 514 95 95 THR CB C 70.81 0.1 1 515 95 95 THR N N 108.26 0.1 1 516 96 96 GLY H H 8.24 0.01 1 517 96 96 GLY HA2 H 3.73 0.01 2 518 96 96 GLY HA3 H 3.73 0.01 2 519 96 96 GLY CA C 45.41 0.1 1 520 96 96 GLY N N 112.22 0.1 1 521 97 97 GLN H H 7.64 0.01 1 522 97 97 GLN HA H 4.2 0.01 1 523 97 97 GLN HB2 H 1.69 0.01 2 524 97 97 GLN HB3 H 1.69 0.01 2 525 97 97 GLN HG2 H 2.13 0.01 2 526 97 97 GLN HG3 H 2.13 0.01 2 527 97 97 GLN CA C 54.43 0.1 1 528 97 97 GLN CB C 29.91 0.1 1 529 97 97 GLN N N 117.95 0.1 1 530 98 98 LEU H H 8.27 0.01 1 531 98 98 LEU HA H 4.36 0.01 1 532 98 98 LEU CA C 52.65 0.1 1 533 98 98 LEU CB C 40.46 0.1 1 534 98 98 LEU N N 123.81 0.1 1 535 99 99 PRO CA C 63.18 0.1 1 536 99 99 PRO CB C 30.84 0.1 1 537 100 100 LYS H H 8.09 0.01 1 538 100 100 LYS CA C 55.73 0.1 1 539 100 100 LYS CB C 32.28 0.1 1 540 100 100 LYS N N 120.63 0.1 1 541 101 101 ASP H H 8.19 0.01 1 542 101 101 ASP HA H 4.19 0.01 1 543 101 101 ASP HB2 H 2.58 0.01 2 544 101 101 ASP HB3 H 2.63 0.01 2 545 101 101 ASP CA C 54 0.1 1 546 101 101 ASP CB C 40.33 0.1 1 547 101 101 ASP N N 120.92 0.1 1 548 102 102 ARG H H 8.13 0.01 1 549 102 102 ARG CA C 55.59 0.1 1 550 102 102 ARG CB C 29.63 0.1 1 551 102 102 ARG N N 122.21 0.1 1 552 103 103 SER H H 8.29 0.01 1 553 103 103 SER HA H 4.28 0.01 1 554 103 103 SER HB2 H 3.79 0.01 2 555 103 103 SER HB3 H 3.79 0.01 2 556 103 103 SER CA C 58.47 0.1 1 557 103 103 SER CB C 63.08 0.1 1 558 103 103 SER N N 117.23 0.1 1 559 104 104 THR H H 8.02 0.01 1 560 104 104 THR CA C 61.57 0.1 1 561 104 104 THR CB C 69.03 0.1 1 562 104 104 THR N N 115.43 0.1 1 563 105 105 ASP H H 8.12 0.01 1 564 105 105 ASP CA C 54.21 0.1 1 565 105 105 ASP CB C 40.38 0.1 1 566 105 105 ASP N N 122.78 0.1 1 567 106 106 GLN H H 8.14 0.01 1 568 106 106 GLN CA C 55.42 0.1 1 569 106 106 GLN CB C 28.31 0.1 1 570 106 106 GLN N N 120.96 0.1 1 571 107 107 ARG H H 8.18 0.01 1 572 107 107 ARG HA H 4.21 0.01 1 573 107 107 ARG HB2 H 1.89 0.01 2 574 107 107 ARG HB3 H 1.89 0.01 2 575 107 107 ARG CA C 55.56 0.1 1 576 107 107 ARG CB C 29.92 0.1 1 577 107 107 ARG N N 123.01 0.1 1 578 108 108 SER H H 7.84 0.01 1 579 108 108 SER CA C 59.54 0.1 1 580 108 108 SER CB C 64.19 0.1 1 581 108 108 SER N N 122.88 0.1 1 stop_ save_