data_19673 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of p75 transmembrane domain in DPC micelles ; _BMRB_accession_number 19673 _BMRB_flat_file_name bmr19673.str _Entry_type original _Submission_date 2013-12-12 _Accession_date 2013-12-12 _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 Nadezhdin Kirill . . 2 Arseniev Alexander . . 3 Goncharuk Sergey . . 4 Mineev Konstantin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 233 "13C chemical shifts" 170 "15N chemical shifts" 42 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-12-22 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19741 'p75 transmembrane domain C257A mutant' stop_ _Original_release_date 2014-12-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of dimeric p75 neurotrophin receptor transmembrane domain provides insight on neurotrophin signaling' _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 Nadezhdin Kirill . . 2 Arseniev Alexander . . 3 Goncharuk Sergey . . 4 Mineev Konstantin . . 5 Vilar 'Mar al' . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _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 'p75 transmembrane domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'p75 transmembrane domain, 1' $p75-TM-wt 'p75 transmembrane domain, 2' $p75-TM-wt 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_p75-TM-wt _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common p75-TM-wt _Molecular_mass 4562.378 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 41 _Mol_residue_sequence ; MTRGTTDNLIPVYCSILAAV VVGLVAYIAFKRWNSSKQNK Q ; loop_ _Residue_seq_code _Residue_label 1 MET 2 THR 3 ARG 4 GLY 5 THR 6 THR 7 ASP 8 ASN 9 LEU 10 ILE 11 PRO 12 VAL 13 TYR 14 CYS 15 SER 16 ILE 17 LEU 18 ALA 19 ALA 20 VAL 21 VAL 22 VAL 23 GLY 24 LEU 25 VAL 26 ALA 27 TYR 28 ILE 29 ALA 30 PHE 31 LYS 32 ARG 33 TRP 34 ASN 35 SER 36 SER 37 LYS 38 GLN 39 ASN 40 LYS 41 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 19741 entity 100.00 41 97.56 97.56 1.86e-19 BMRB 25646 p75-TMICD 97.56 199 97.50 97.50 9.96e-19 BMRB 25647 p75-TMDCD 100.00 65 97.56 97.56 1.09e-19 BMRB 25648 p75-TMDCD 100.00 65 97.56 97.56 1.09e-19 PDB 2MJO "Nmr Structure Of P75 Transmembrane Domain C257a Mutant In Dpc Micelles" 100.00 41 97.56 97.56 1.86e-19 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $p75-TM-wt Rat 10116 Eukaryota Metazoa Rattus norvegicus 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 $p75-TM-wt 'cell free synthesis' . . . . pGEMEX-1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $p75-TM-wt 1.9 mM '[U-100% 13C; U-100% 15N]' DPC 95 mM '[U-98% 2H]' 'sodium phosphate' 20 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 'data analysis' processing stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller, R' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_TALOS-N _Saveframe_category software _Name TALOS-N _Version . loop_ _Vendor _Address _Electronic_address 'Yang Shen, and Ad Bax' . . stop_ loop_ _Task 'angles constrains prediction' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _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_1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_15N-_and_13C-edited_NOESY_and_15N,13C-F1-filtered/F3-edited-NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N- and 13C-edited NOESY and 15N,13C-F1-filtered/F3-edited-NOESY' _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 pH 5.9 . pH pressure 1 . atm temperature 318 . 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 TSP C 13 'methyl carbon' ppm 0 internal direct . . . 1.0 TSP H 1 'methyl protons' ppm 0 internal direct . . . 1.0 water N 15 nitrogen na 0 na indirect . . . 1.0 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_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D 1H-13C NOESY aliphatic' 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 'p75 transmembrane domain, 1' _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 2 2 THR H H 8.213 0.000 . 2 2 2 THR HA H 4.690 0.000 . 3 2 2 THR HB H 4.371 0.000 . 4 2 2 THR HG2 H 1.303 0.000 . 5 2 2 THR C C 174.181 0.000 . 6 2 2 THR CA C 61.504 0.000 . 7 2 2 THR CB C 69.577 0.000 . 8 2 2 THR CG2 C 21.444 0.000 . 9 2 2 THR N N 114.282 0.000 . 10 3 3 ARG H H 8.481 0.000 . 11 3 3 ARG HA H 4.512 0.000 . 12 3 3 ARG HB2 H 2.031 0.000 . 13 3 3 ARG HB3 H 1.925 0.000 . 14 3 3 ARG HG2 H 1.796 0.000 . 15 3 3 ARG HG3 H 1.796 0.000 . 16 3 3 ARG HD2 H 3.320 0.000 . 17 3 3 ARG HD3 H 3.320 0.000 . 18 3 3 ARG C C 176.305 0.000 . 19 3 3 ARG CA C 56.127 0.000 . 20 3 3 ARG CB C 30.716 0.000 . 21 3 3 ARG CG C 26.905 0.000 . 22 3 3 ARG CD C 43.130 0.000 . 23 3 3 ARG N N 122.743 0.000 . 24 4 4 GLY H H 8.576 0.000 . 25 4 4 GLY HA2 H 4.696 0.000 . 26 4 4 GLY HA3 H 4.154 0.000 . 27 4 4 GLY C C 174.092 0.000 . 28 4 4 GLY CA C 45.169 0.000 . 29 4 4 GLY N N 109.588 0.000 . 30 5 5 THR H H 8.155 0.000 . 31 5 5 THR HA H 4.544 0.000 . 32 5 5 THR HB H 4.424 0.000 . 33 5 5 THR HG2 H 1.343 0.000 . 34 5 5 THR C C 174.864 0.000 . 35 5 5 THR CA C 61.955 0.000 . 36 5 5 THR CB C 69.425 0.000 . 37 5 5 THR CG2 C 21.549 0.000 . 38 5 5 THR N N 113.251 0.000 . 39 6 6 THR H H 8.243 0.000 . 40 6 6 THR HA H 4.454 0.000 . 41 6 6 THR HB H 4.422 0.000 . 42 6 6 THR HG2 H 1.335 0.000 . 43 6 6 THR C C 174.181 0.000 . 44 6 6 THR CA C 62.062 0.000 . 45 6 6 THR CB C 69.306 0.000 . 46 6 6 THR CG2 C 21.547 0.000 . 47 6 6 THR N N 114.461 0.000 . 48 7 7 ASP H H 8.325 0.000 . 49 7 7 ASP HA H 4.678 0.000 . 50 7 7 ASP HB2 H 2.777 0.000 . 51 7 7 ASP HB3 H 2.777 0.000 . 52 7 7 ASP C C 175.797 0.000 . 53 7 7 ASP CA C 54.813 0.000 . 54 7 7 ASP CB C 41.012 0.000 . 55 7 7 ASP N N 121.828 0.000 . 56 8 8 ASN H H 8.267 0.000 . 57 8 8 ASN HA H 4.828 0.000 . 58 8 8 ASN HB2 H 2.973 0.000 . 59 8 8 ASN HB3 H 2.896 0.000 . 60 8 8 ASN HD21 H 7.702 0.000 . 61 8 8 ASN HD22 H 6.970 0.000 . 62 8 8 ASN C C 174.864 0.000 . 63 8 8 ASN CA C 53.127 0.000 . 64 8 8 ASN CB C 38.696 0.000 . 65 8 8 ASN N N 117.808 0.000 . 66 8 8 ASN ND2 N 112.102 0.000 . 67 9 9 LEU H H 8.452 0.000 . 68 9 9 LEU HA H 4.330 0.000 . 69 9 9 LEU HB2 H 1.760 0.000 . 70 9 9 LEU HB3 H 1.462 0.000 . 71 9 9 LEU HG H 1.721 0.000 . 72 9 9 LEU HD1 H 1.049 0.000 . 73 9 9 LEU HD2 H 0.939 0.000 . 74 9 9 LEU CA C 55.819 0.000 . 75 9 9 LEU CB C 42.404 0.000 . 76 9 9 LEU CG C 26.815 0.000 . 77 9 9 LEU CD1 C 25.049 0.000 . 78 9 9 LEU CD2 C 23.314 0.000 . 79 9 9 LEU N N 121.126 0.000 . 80 10 10 ILE H H 8.250 0.000 . 81 10 10 ILE HA H 4.186 0.000 . 82 10 10 ILE HB H 2.245 0.000 . 83 10 10 ILE HG12 H 1.826 0.000 . 84 10 10 ILE HG13 H 1.349 0.000 . 85 10 10 ILE HG2 H 1.063 0.000 . 86 10 10 ILE HD1 H 1.052 0.000 . 87 10 10 ILE CA C 62.841 0.000 . 88 10 10 ILE CB C 35.767 0.000 . 89 10 10 ILE CG1 C 28.976 0.000 . 90 10 10 ILE CG2 C 17.556 0.000 . 91 10 10 ILE CD1 C 12.447 0.000 . 92 10 10 ILE N N 119.437 0.000 . 93 11 11 PRO HA H 4.380 0.000 . 94 11 11 PRO HB2 H 2.490 0.000 . 95 11 11 PRO HB3 H 1.879 0.000 . 96 11 11 PRO HG2 H 2.215 0.000 . 97 11 11 PRO HG3 H 2.118 0.000 . 98 11 11 PRO HD2 H 3.866 0.000 . 99 11 11 PRO HD3 H 3.684 0.000 . 100 11 11 PRO CA C 64.946 0.000 . 101 11 11 PRO CB C 31.591 0.000 . 102 11 11 PRO CG C 28.057 0.000 . 103 11 11 PRO CD C 49.798 0.000 . 104 12 12 VAL H H 8.330 0.000 . 105 12 12 VAL HA H 3.836 0.000 . 106 12 12 VAL HB H 2.261 0.000 . 107 12 12 VAL HG1 H 1.145 0.000 . 108 12 12 VAL HG2 H 0.965 0.000 . 109 12 12 VAL CA C 65.990 0.000 . 110 12 12 VAL CB C 31.136 0.000 . 111 12 12 VAL CG1 C 22.291 0.000 . 112 12 12 VAL CG2 C 20.681 0.000 . 113 12 12 VAL N N 118.037 0.000 . 114 13 13 TYR H H 8.341 0.000 . 115 13 13 TYR HA H 4.430 0.000 . 116 13 13 TYR HB2 H 3.164 0.000 . 117 13 13 TYR HB3 H 3.164 0.000 . 118 13 13 TYR HD1 H 7.080 0.000 . 119 13 13 TYR HD2 H 7.080 0.000 . 120 13 13 TYR HE1 H 6.879 0.000 . 121 13 13 TYR HE2 H 6.879 0.000 . 122 13 13 TYR CA C 59.774 0.000 . 123 13 13 TYR CB C 37.035 0.000 . 124 13 13 TYR CD1 C 131.480 0.000 . 125 13 13 TYR CE1 C 118.139 0.000 . 126 13 13 TYR N N 117.971 0.000 . 127 14 14 CYS H H 8.681 0.000 . 128 14 14 CYS HA H 4.361 0.000 . 129 14 14 CYS HB2 H 3.320 0.000 . 130 14 14 CYS HB3 H 3.147 0.000 . 131 14 14 CYS C C 175.298 0.000 . 132 14 14 CYS CA C 59.085 0.000 . 133 14 14 CYS CB C 41.529 0.000 . 134 14 14 CYS N N 115.494 0.000 . 135 15 15 SER H H 7.923 0.000 . 136 15 15 SER HA H 4.200 0.000 . 137 15 15 SER HB2 H 3.878 0.000 . 138 15 15 SER HB3 H 3.878 0.000 . 139 15 15 SER C C 174.951 0.000 . 140 15 15 SER CA C 62.671 0.000 . 141 15 15 SER CB C 62.565 0.000 . 142 15 15 SER N N 116.691 0.000 . 143 16 16 ILE H H 7.930 0.000 . 144 16 16 ILE HA H 3.765 0.000 . 145 16 16 ILE HB H 2.118 0.000 . 146 16 16 ILE HG12 H 2.006 0.000 . 147 16 16 ILE HG13 H 1.137 0.000 . 148 16 16 ILE HG2 H 0.996 0.000 . 149 16 16 ILE HD1 H 0.964 0.000 . 150 16 16 ILE C C 176.935 0.000 . 151 16 16 ILE CA C 65.116 0.000 . 152 16 16 ILE CB C 37.362 0.000 . 153 16 16 ILE CG1 C 28.925 0.000 . 154 16 16 ILE CG2 C 17.050 0.000 . 155 16 16 ILE CD1 C 13.432 0.000 . 156 16 16 ILE N N 120.993 0.000 . 157 17 17 LEU H H 8.037 0.000 . 158 17 17 LEU HA H 4.062 0.000 . 159 17 17 LEU HB2 H 2.013 0.000 . 160 17 17 LEU HB3 H 1.771 0.000 . 161 17 17 LEU HG H 1.954 0.000 . 162 17 17 LEU HD1 H 1.021 0.000 . 163 17 17 LEU HD2 H 0.990 0.000 . 164 17 17 LEU C C 177.684 0.000 . 165 17 17 LEU CA C 57.952 0.000 . 166 17 17 LEU CB C 41.552 0.000 . 167 17 17 LEU CG C 26.593 0.000 . 168 17 17 LEU CD1 C 24.469 0.000 . 169 17 17 LEU CD2 C 23.978 0.000 . 170 17 17 LEU N N 118.319 0.000 . 171 18 18 ALA H H 8.260 0.000 . 172 18 18 ALA HA H 4.015 0.000 . 173 18 18 ALA HB H 1.572 0.000 . 174 18 18 ALA C C 177.814 0.000 . 175 18 18 ALA CA C 55.299 0.000 . 176 18 18 ALA CB C 17.626 0.000 . 177 18 18 ALA N N 118.970 0.000 . 178 19 19 ALA H H 8.027 0.000 . 179 19 19 ALA HA H 3.994 0.000 . 180 19 19 ALA HB H 1.582 0.000 . 181 19 19 ALA C C 178.578 0.000 . 182 19 19 ALA CA C 55.299 0.000 . 183 19 19 ALA CB C 17.662 0.000 . 184 19 19 ALA N N 118.854 0.000 . 185 20 20 VAL H H 8.259 0.000 . 186 20 20 VAL HA H 3.646 0.000 . 187 20 20 VAL HB H 2.419 0.000 . 188 20 20 VAL HG1 H 1.135 0.000 . 189 20 20 VAL HG2 H 0.977 0.000 . 190 20 20 VAL C C 176.935 0.000 . 191 20 20 VAL CA C 66.504 0.000 . 192 20 20 VAL CB C 31.019 0.000 . 193 20 20 VAL CG1 C 22.771 0.000 . 194 20 20 VAL CG2 C 21.005 0.000 . 195 20 20 VAL N N 116.253 0.000 . 196 21 21 VAL H H 8.206 0.000 . 197 21 21 VAL HA H 3.639 0.000 . 198 21 21 VAL HB H 2.302 0.000 . 199 21 21 VAL HG1 H 1.128 0.000 . 200 21 21 VAL HG2 H 0.968 0.000 . 201 21 21 VAL C C 177.044 0.000 . 202 21 21 VAL CA C 67.502 0.000 . 203 21 21 VAL CB C 30.901 0.000 . 204 21 21 VAL CG1 C 23.455 0.000 . 205 21 21 VAL CG2 C 20.937 0.000 . 206 21 21 VAL N N 118.427 0.000 . 207 22 22 VAL H H 8.511 0.000 . 208 22 22 VAL HA H 3.576 0.000 . 209 22 22 VAL HB H 2.267 0.000 . 210 22 22 VAL HG1 H 1.132 0.000 . 211 22 22 VAL HG2 H 0.978 0.000 . 212 22 22 VAL C C 177.239 0.000 . 213 22 22 VAL CA C 67.107 0.000 . 214 22 22 VAL CB C 30.698 0.000 . 215 22 22 VAL CG1 C 23.118 0.000 . 216 22 22 VAL CG2 C 21.093 0.000 . 217 22 22 VAL N N 118.319 0.000 . 218 23 23 GLY H H 8.665 0.000 . 219 23 23 GLY HA2 H 3.783 0.000 . 220 23 23 GLY HA3 H 3.686 0.000 . 221 23 23 GLY C C 174.192 0.000 . 222 23 23 GLY CA C 47.329 0.000 . 223 23 23 GLY N N 106.678 0.000 . 224 24 24 LEU H H 8.604 0.000 . 225 24 24 LEU HA H 4.287 0.000 . 226 24 24 LEU HB2 H 2.046 0.000 . 227 24 24 LEU HB3 H 1.823 0.000 . 228 24 24 LEU HG H 1.986 0.000 . 229 24 24 LEU HD1 H 1.023 0.000 . 230 24 24 LEU HD2 H 0.968 0.000 . 231 24 24 LEU C C 178.486 0.000 . 232 24 24 LEU CA C 58.118 0.000 . 233 24 24 LEU CB C 41.878 0.000 . 234 24 24 LEU CG C 26.682 0.000 . 235 24 24 LEU CD1 C 24.876 0.000 . 236 24 24 LEU CD2 C 24.138 0.000 . 237 24 24 LEU N N 121.389 0.000 . 238 25 25 VAL H H 8.514 0.000 . 239 25 25 VAL HA H 3.652 0.000 . 240 25 25 VAL HB H 2.355 0.000 . 241 25 25 VAL HG1 H 1.171 0.000 . 242 25 25 VAL HG2 H 1.019 0.000 . 243 25 25 VAL C C 177.109 0.000 . 244 25 25 VAL CA C 66.991 0.000 . 245 25 25 VAL CB C 30.792 0.000 . 246 25 25 VAL CG1 C 22.992 0.000 . 247 25 25 VAL CG2 C 21.360 0.000 . 248 25 25 VAL N N 118.366 0.000 . 249 26 26 ALA H H 8.864 0.000 . 250 26 26 ALA HA H 4.083 0.000 . 251 26 26 ALA HB H 1.627 0.000 . 252 26 26 ALA C C 178.345 0.000 . 253 26 26 ALA CA C 55.254 0.000 . 254 26 26 ALA CB C 17.728 0.000 . 255 26 26 ALA N N 121.150 0.000 . 256 27 27 TYR H H 8.686 0.000 . 257 27 27 TYR HA H 4.290 0.000 . 258 27 27 TYR HB2 H 3.467 0.000 . 259 27 27 TYR HB3 H 3.305 0.000 . 260 27 27 TYR HD1 H 7.095 0.000 . 261 27 27 TYR HD2 H 7.095 0.000 . 262 27 27 TYR HE1 H 6.915 0.000 . 263 27 27 TYR HE2 H 6.915 0.000 . 264 27 27 TYR C C 176.867 0.000 . 265 27 27 TYR CA C 61.979 0.000 . 266 27 27 TYR CB C 38.526 0.000 . 267 27 27 TYR CD2 C 132.456 0.000 . 268 27 27 TYR CE2 C 117.677 0.000 . 269 27 27 TYR N N 118.180 0.000 . 270 28 28 ILE H H 8.537 0.000 . 271 28 28 ILE HA H 3.595 0.000 . 272 28 28 ILE HB H 2.158 0.000 . 273 28 28 ILE HG12 H 2.141 0.000 . 274 28 28 ILE HG13 H 1.410 0.000 . 275 28 28 ILE HG2 H 1.033 0.000 . 276 28 28 ILE HD1 H 1.037 0.000 . 277 28 28 ILE C C 177.922 0.000 . 278 28 28 ILE CA C 64.740 0.000 . 279 28 28 ILE CB C 37.375 0.000 . 280 28 28 ILE CG1 C 28.936 0.000 . 281 28 28 ILE CG2 C 17.352 0.000 . 282 28 28 ILE CD1 C 13.016 0.000 . 283 28 28 ILE N N 118.426 0.000 . 284 29 29 ALA H H 8.920 0.000 . 285 29 29 ALA HA H 4.013 0.000 . 286 29 29 ALA HB H 1.486 0.000 . 287 29 29 ALA C C 178.779 0.000 . 288 29 29 ALA CA C 55.299 0.000 . 289 29 29 ALA CB C 17.974 0.000 . 290 29 29 ALA N N 121.944 0.000 . 291 30 30 PHE H H 8.868 0.000 . 292 30 30 PHE HA H 4.347 0.000 . 293 30 30 PHE HB2 H 3.384 0.000 . 294 30 30 PHE HB3 H 3.325 0.000 . 295 30 30 PHE HD1 H 7.318 0.000 . 296 30 30 PHE HD2 H 7.318 0.000 . 297 30 30 PHE HE1 H 7.494 0.000 . 298 30 30 PHE HE2 H 7.494 0.000 . 299 30 30 PHE HZ H 7.434 0.000 . 300 30 30 PHE C C 177.543 0.000 . 301 30 30 PHE CA C 61.206 0.000 . 302 30 30 PHE CB C 39.066 0.000 . 303 30 30 PHE CD2 C 131.700 0.000 . 304 30 30 PHE CE2 C 131.052 0.000 . 305 30 30 PHE CZ C 130.922 0.000 . 306 30 30 PHE N N 117.662 0.000 . 307 31 31 LYS H H 8.437 0.000 . 308 31 31 LYS HA H 3.994 0.000 . 309 31 31 LYS HB2 H 1.897 0.000 . 310 31 31 LYS HB3 H 1.799 0.000 . 311 31 31 LYS HG2 H 1.374 0.000 . 312 31 31 LYS HG3 H 1.296 0.000 . 313 31 31 LYS HD2 H 1.679 0.000 . 314 31 31 LYS HD3 H 1.679 0.000 . 315 31 31 LYS HE2 H 3.087 0.000 . 316 31 31 LYS HE3 H 2.964 0.000 . 317 31 31 LYS C C 179.148 0.000 . 318 31 31 LYS CA C 57.831 0.000 . 319 31 31 LYS CB C 31.119 0.000 . 320 31 31 LYS CG C 23.962 0.000 . 321 31 31 LYS CD C 27.790 0.000 . 322 31 31 LYS CE C 41.553 0.000 . 323 31 31 LYS N N 118.519 0.000 . 324 32 32 ARG H H 8.311 0.000 . 325 32 32 ARG HA H 4.265 0.000 . 326 32 32 ARG HB2 H 1.996 0.000 . 327 32 32 ARG HB3 H 1.996 0.000 . 328 32 32 ARG HG2 H 1.737 0.000 . 329 32 32 ARG HG3 H 1.737 0.000 . 330 32 32 ARG HD2 H 3.252 0.000 . 331 32 32 ARG HD3 H 3.137 0.000 . 332 32 32 ARG HE H 7.759 0.000 . 333 32 32 ARG C C 178.041 0.000 . 334 32 32 ARG CA C 57.623 0.000 . 335 32 32 ARG CB C 29.828 0.000 . 336 32 32 ARG CG C 27.234 0.000 . 337 32 32 ARG CD C 42.611 0.000 . 338 32 32 ARG N N 118.783 0.000 . 339 32 32 ARG NE N 120.295 0.000 . 340 33 33 TRP H H 8.579 0.000 . 341 33 33 TRP HA H 4.515 0.000 . 342 33 33 TRP HB2 H 3.418 0.000 . 343 33 33 TRP HB3 H 3.418 0.000 . 344 33 33 TRP HD1 H 7.312 0.000 . 345 33 33 TRP HE3 H 7.572 0.000 . 346 33 33 TRP HZ2 H 7.624 0.000 . 347 33 33 TRP HZ3 H 7.114 0.000 . 348 33 33 TRP HH2 H 7.256 0.000 . 349 33 33 TRP C C 176.935 0.000 . 350 33 33 TRP CA C 59.427 0.000 . 351 33 33 TRP CB C 28.903 0.000 . 352 33 33 TRP CD1 C 126.271 0.000 . 353 33 33 TRP CE3 C 120.530 0.000 . 354 33 33 TRP CZ2 C 114.325 0.000 . 355 33 33 TRP CZ3 C 121.129 0.000 . 356 33 33 TRP CH2 C 123.834 0.000 . 357 33 33 TRP N N 121.389 0.000 . 358 34 34 ASN H H 8.313 0.000 . 359 34 34 ASN HA H 4.518 0.000 . 360 34 34 ASN HB2 H 2.723 0.000 . 361 34 34 ASN HB3 H 2.532 0.000 . 362 34 34 ASN HD21 H 7.302 0.000 . 363 34 34 ASN HD22 H 6.670 0.000 . 364 34 34 ASN C C 175.770 0.000 . 365 34 34 ASN CA C 54.119 0.000 . 366 34 34 ASN CB C 38.987 0.000 . 367 34 34 ASN N N 117.319 0.000 . 368 34 34 ASN ND2 N 112.261 0.000 . 369 35 35 SER H H 7.952 0.000 . 370 35 35 SER HA H 4.481 0.000 . 371 35 35 SER HB2 H 4.048 0.000 . 372 35 35 SER HB3 H 4.048 0.000 . 373 35 35 SER C C 174.852 0.000 . 374 35 35 SER CA C 59.319 0.000 . 375 35 35 SER CB C 63.433 0.000 . 376 35 35 SER N N 114.896 0.000 . 377 36 36 SER H H 8.094 0.000 . 378 36 36 SER HA H 4.518 0.000 . 379 36 36 SER HB2 H 4.021 0.000 . 380 36 36 SER HB3 H 4.021 0.000 . 381 36 36 SER C C 174.485 0.000 . 382 36 36 SER CA C 58.833 0.000 . 383 36 36 SER CB C 63.445 0.000 . 384 36 36 SER N N 117.172 0.000 . 385 37 37 LYS H H 8.011 0.000 . 386 37 37 LYS HA H 4.374 0.000 . 387 37 37 LYS HB2 H 1.891 0.000 . 388 37 37 LYS HB3 H 1.796 0.000 . 389 37 37 LYS HG2 H 1.428 0.000 . 390 37 37 LYS HG3 H 1.428 0.000 . 391 37 37 LYS HD2 H 1.698 0.000 . 392 37 37 LYS HD3 H 1.698 0.000 . 393 37 37 LYS HE2 H 2.991 0.000 . 394 37 37 LYS HE3 H 2.991 0.000 . 395 37 37 LYS C C 176.339 0.000 . 396 37 37 LYS CA C 56.197 0.000 . 397 37 37 LYS CB C 32.357 0.000 . 398 37 37 LYS CG C 24.218 0.000 . 399 37 37 LYS CD C 28.606 0.000 . 400 37 37 LYS CE C 41.853 0.000 . 401 37 37 LYS N N 122.146 0.000 . 402 38 38 GLN H H 8.177 0.000 . 403 38 38 GLN HA H 4.418 0.000 . 404 38 38 GLN HB2 H 2.206 0.000 . 405 38 38 GLN HB3 H 2.073 0.000 . 406 38 38 GLN HG2 H 2.459 0.000 . 407 38 38 GLN HG3 H 2.459 0.000 . 408 38 38 GLN C C 175.424 0.000 . 409 38 38 GLN CA C 55.646 0.000 . 410 38 38 GLN CB C 29.129 0.000 . 411 38 38 GLN CG C 33.505 0.000 . 412 38 38 GLN N N 120.055 0.000 . 413 39 39 ASN H H 8.379 0.000 . 414 39 39 ASN HA H 4.808 0.000 . 415 39 39 ASN HB2 H 2.864 0.000 . 416 39 39 ASN HB3 H 2.864 0.000 . 417 39 39 ASN C C 174.550 0.000 . 418 39 39 ASN CA C 53.040 0.000 . 419 39 39 ASN N N 119.734 0.000 . 420 40 40 LYS H H 8.220 0.000 . 421 40 40 LYS HA H 4.450 0.000 . 422 40 40 LYS HB2 H 1.974 0.000 . 423 40 40 LYS HB3 H 1.861 0.000 . 424 40 40 LYS HG2 H 1.534 0.000 . 425 40 40 LYS HG3 H 1.534 0.000 . 426 40 40 LYS HD2 H 1.796 0.000 . 427 40 40 LYS HD3 H 1.796 0.000 . 428 40 40 LYS HE2 H 3.114 0.000 . 429 40 40 LYS HE3 H 3.114 0.000 . 430 40 40 LYS CA C 56.131 0.000 . 431 40 40 LYS CB C 32.775 0.000 . 432 40 40 LYS CG C 24.242 0.000 . 433 40 40 LYS CD C 28.690 0.000 . 434 40 40 LYS CE C 41.932 0.000 . 435 40 40 LYS N N 121.900 0.000 . 436 41 41 GLN H H 8.004 0.000 . 437 41 41 GLN HA H 4.287 0.000 . 438 41 41 GLN HB2 H 2.205 0.000 . 439 41 41 GLN HB3 H 2.036 0.000 . 440 41 41 GLN HG2 H 2.404 0.000 . 441 41 41 GLN HG3 H 2.404 0.000 . 442 41 41 GLN CA C 57.168 0.000 . 443 41 41 GLN CB C 30.260 0.000 . 444 41 41 GLN CG C 34.111 0.000 . 445 41 41 GLN N N 126.738 0.000 . stop_ save_