data_19741 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of p75 transmembrane domain C257A mutant in DPC micelles ; _BMRB_accession_number 19741 _BMRB_flat_file_name bmr19741.str _Entry_type original _Submission_date 2014-01-20 _Accession_date 2014-01-20 _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" 220 "13C chemical shifts" 125 "15N chemical shifts" 42 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-01-26 original author . stop_ _Original_release_date 2015-01-26 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' . . 6 'Garc a-Carpio' Irmina . . 7 Fernandez Eva . . 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-TM-C257A _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'p75-TM-C257A, 1' $entity 'p75-TM-C257A, 2' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 4530.318 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 41 _Mol_residue_sequence ; MTRGTTDNLIPVYASILAAV 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 ALA 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 2015-02-04 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 19673 p75-TM-wt 100.00 41 97.56 97.56 1.28e-19 PDB 2MJO "Nmr Structure Of P75 Transmembrane Domain C257a Mutant In Dpc Micelles" 100.00 41 100.00 100.00 4.15e-20 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 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 $entity 'cell free synthesis' . . . . pGEMEX-1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.5 mM '[U-100% 13C; U-100% 15N]' DPC 30 mM '[U-98% 2H]' 'sodium phosphate' 20 mM '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 'data analysis' processing 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_ 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_ 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_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'structure visualization' stop_ _Details . save_ save_qMDD _Saveframe_category software _Name qMDD _Version . loop_ _Vendor _Address _Electronic_address 'Mayzel M, Orekhov V.' . . stop_ loop_ _Task processing 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_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HNCA' '3D 1H-15N NOESY' '2D 1H-13C HSQC aromatic' 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-TM-C257A, 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 1 1 MET H H 8.580 0.000 . 2 1 1 MET CA C 54.091 0.000 . 3 1 1 MET N N 128.327 0.000 . 4 2 2 THR H H 8.186 0.000 . 5 2 2 THR HA H 4.392 0.000 . 6 2 2 THR HB H 4.254 0.000 . 7 2 2 THR HG2 H 1.190 0.000 . 8 2 2 THR CA C 61.322 0.000 . 9 2 2 THR CB C 69.311 0.000 . 10 2 2 THR CG2 C 21.225 0.000 . 11 2 2 THR N N 113.991 0.000 . 12 3 3 ARG H H 8.324 0.000 . 13 3 3 ARG HA H 4.374 0.000 . 14 3 3 ARG HB2 H 1.903 0.000 . 15 3 3 ARG HB3 H 1.796 0.000 . 16 3 3 ARG HG2 H 1.652 0.000 . 17 3 3 ARG HG3 H 1.652 0.000 . 18 3 3 ARG HD2 H 3.197 0.000 . 19 3 3 ARG HD3 H 3.197 0.000 . 20 3 3 ARG CA C 55.821 0.000 . 21 3 3 ARG CB C 30.353 0.000 . 22 3 3 ARG CG C 26.726 0.000 . 23 3 3 ARG CD C 42.923 0.000 . 24 3 3 ARG N N 122.762 0.000 . 25 4 4 GLY H H 8.436 0.000 . 26 4 4 GLY HA2 H 4.033 0.000 . 27 4 4 GLY HA3 H 4.033 0.000 . 28 4 4 GLY CA C 44.932 0.000 . 29 4 4 GLY N N 109.431 0.000 . 30 5 5 THR H H 8.040 0.000 . 31 5 5 THR HA H 4.563 0.000 . 32 5 5 THR HB H 4.302 0.000 . 33 5 5 THR HG2 H 1.207 0.000 . 34 5 5 THR CA C 61.677 0.000 . 35 5 5 THR CB C 69.238 0.000 . 36 5 5 THR CG2 C 21.303 0.000 . 37 5 5 THR N N 113.238 0.000 . 38 6 6 THR H H 8.148 0.000 . 39 6 6 THR HA H 4.563 0.000 . 40 6 6 THR HB H 4.316 0.000 . 41 6 6 THR HG2 H 1.210 0.000 . 42 6 6 THR CA C 61.897 0.000 . 43 6 6 THR CB C 68.913 0.000 . 44 6 6 THR CG2 C 21.371 0.000 . 45 6 6 THR N N 114.625 0.000 . 46 7 7 ASP H H 8.228 0.000 . 47 7 7 ASP HA H 4.543 0.000 . 48 7 7 ASP HB2 H 2.664 0.000 . 49 7 7 ASP HB3 H 2.664 0.000 . 50 7 7 ASP CA C 54.712 0.000 . 51 7 7 ASP CB C 40.714 0.000 . 52 7 7 ASP N N 122.028 0.000 . 53 8 8 ASN H H 8.218 0.000 . 54 8 8 ASN HA H 4.678 0.000 . 55 8 8 ASN HB2 H 2.842 0.000 . 56 8 8 ASN HB3 H 2.842 0.000 . 57 8 8 ASN HD21 H 7.628 0.000 . 58 8 8 ASN HD22 H 6.884 0.000 . 59 8 8 ASN CA C 53.210 0.000 . 60 8 8 ASN CB C 38.453 0.000 . 61 8 8 ASN N N 117.725 0.000 . 62 8 8 ASN ND2 N 112.242 0.000 . 63 9 9 LEU H H 8.301 0.000 . 64 9 9 LEU HA H 4.221 0.000 . 65 9 9 LEU HB2 H 1.627 0.000 . 66 9 9 LEU HB3 H 1.226 0.000 . 67 9 9 LEU HG H 1.587 0.000 . 68 9 9 LEU HD1 H 0.912 0.000 . 69 9 9 LEU HD2 H 0.772 0.000 . 70 9 9 LEU CA C 55.077 0.000 . 71 9 9 LEU CB C 41.958 0.000 . 72 9 9 LEU CG C 26.603 0.000 . 73 9 9 LEU CD1 C 24.963 0.000 . 74 9 9 LEU CD2 C 22.909 0.000 . 75 9 9 LEU N N 120.122 0.000 . 76 10 10 ILE H H 8.042 0.000 . 77 10 10 ILE HA H 3.881 0.000 . 78 10 10 ILE HB H 2.147 0.000 . 79 10 10 ILE HG12 H 1.733 0.000 . 80 10 10 ILE HG13 H 1.264 0.000 . 81 10 10 ILE HG2 H 0.873 0.000 . 82 10 10 ILE HD1 H 0.947 0.000 . 83 10 10 ILE CA C 65.577 0.000 . 84 10 10 ILE CB C 34.565 0.000 . 85 10 10 ILE CG1 C 29.073 0.000 . 86 10 10 ILE CG2 C 17.142 0.000 . 87 10 10 ILE CD1 C 11.917 0.000 . 88 10 10 ILE N N 120.060 0.000 . 89 11 11 PRO HA H 4.016 0.000 . 90 11 11 PRO HB2 H 1.739 0.000 . 91 11 11 PRO HB3 H 2.082 0.000 . 92 11 11 PRO HG2 H 2.082 0.000 . 93 11 11 PRO HG3 H 1.771 0.000 . 94 11 11 PRO HD2 H 3.581 0.000 . 95 11 11 PRO HD3 H 3.581 0.000 . 96 11 11 PRO CA C 65.397 0.000 . 97 11 11 PRO CB C 31.052 0.000 . 98 11 11 PRO CG C 28.012 0.000 . 99 11 11 PRO CD C 49.300 0.000 . 100 12 12 VAL H H 7.235 0.000 . 101 12 12 VAL HA H 3.657 0.000 . 102 12 12 VAL HB H 2.147 0.000 . 103 12 12 VAL HG1 H 0.817 0.000 . 104 12 12 VAL HG2 H 1.007 0.000 . 105 12 12 VAL CA C 65.828 0.000 . 106 12 12 VAL CB C 30.953 0.000 . 107 12 12 VAL CG1 C 20.635 0.000 . 108 12 12 VAL CG2 C 22.336 0.000 . 109 12 12 VAL N N 117.190 0.000 . 110 13 13 TYR H H 8.098 0.000 . 111 13 13 TYR HA H 4.331 0.000 . 112 13 13 TYR HB2 H 3.049 0.000 . 113 13 13 TYR HB3 H 3.049 0.000 . 114 13 13 TYR HD1 H 6.904 0.000 . 115 13 13 TYR HD2 H 6.904 0.000 . 116 13 13 TYR CA C 59.146 0.000 . 117 13 13 TYR CB C 37.051 0.000 . 118 13 13 TYR N N 118.381 0.000 . 119 14 14 ALA H H 8.669 0.000 . 120 14 14 ALA HA H 3.948 0.000 . 121 14 14 ALA HB H 1.300 0.000 . 122 14 14 ALA CA C 54.838 0.000 . 123 14 14 ALA CB C 18.190 0.000 . 124 14 14 ALA N N 118.789 0.000 . 125 15 15 SER H H 7.637 0.000 . 126 15 15 SER HA H 4.121 0.000 . 127 15 15 SER HB2 H 3.929 0.000 . 128 15 15 SER HB3 H 3.657 0.000 . 129 15 15 SER CA C 62.629 0.000 . 130 15 15 SER N N 113.352 0.000 . 131 16 16 ILE H H 7.838 0.000 . 132 16 16 ILE HA H 3.665 0.000 . 133 16 16 ILE HB H 1.963 0.000 . 134 16 16 ILE HG12 H 0.989 0.000 . 135 16 16 ILE HG13 H 1.918 0.000 . 136 16 16 ILE HG2 H 0.846 0.000 . 137 16 16 ILE HD1 H 0.811 0.000 . 138 16 16 ILE CA C 64.699 0.000 . 139 16 16 ILE CB C 37.339 0.000 . 140 16 16 ILE CG1 C 28.688 0.000 . 141 16 16 ILE CG2 C 16.913 0.000 . 142 16 16 ILE CD1 C 13.328 0.000 . 143 16 16 ILE N N 120.830 0.000 . 144 17 17 LEU H H 8.075 0.000 . 145 17 17 LEU HA H 3.940 0.000 . 146 17 17 LEU HB2 H 1.699 0.000 . 147 17 17 LEU HB3 H 1.699 0.000 . 148 17 17 LEU HG H 1.679 0.000 . 149 17 17 LEU HD1 H 0.823 0.000 . 150 17 17 LEU HD2 H 0.838 0.000 . 151 17 17 LEU CA C 57.835 0.000 . 152 17 17 LEU CB C 41.050 0.000 . 153 17 17 LEU CG C 26.684 0.000 . 154 17 17 LEU CD1 C 24.149 0.000 . 155 17 17 LEU CD2 C 23.774 0.000 . 156 17 17 LEU N N 118.900 0.000 . 157 18 18 ALA H H 8.252 0.000 . 158 18 18 ALA HA H 3.850 0.000 . 159 18 18 ALA HB H 1.409 0.000 . 160 18 18 ALA CA C 55.086 0.000 . 161 18 18 ALA CB C 17.314 0.000 . 162 18 18 ALA N N 118.912 0.000 . 163 19 19 ALA H H 7.923 0.000 . 164 19 19 ALA HA H 3.940 0.000 . 165 19 19 ALA HB H 1.485 0.000 . 166 19 19 ALA CA C 54.982 0.000 . 167 19 19 ALA CB C 18.205 0.000 . 168 19 19 ALA N N 118.497 0.000 . 169 20 20 VAL H H 8.231 0.000 . 170 20 20 VAL HA H 3.524 0.000 . 171 20 20 VAL HB H 2.220 0.000 . 172 20 20 VAL HG1 H 0.842 0.000 . 173 20 20 VAL HG2 H 1.002 0.000 . 174 20 20 VAL CA C 66.256 0.000 . 175 20 20 VAL CB C 30.769 0.000 . 176 20 20 VAL CG1 C 20.799 0.000 . 177 20 20 VAL CG2 C 22.631 0.000 . 178 20 20 VAL N N 116.311 0.000 . 179 21 21 VAL H H 8.183 0.000 . 180 21 21 VAL HA H 3.505 0.000 . 181 21 21 VAL HB H 2.168 0.000 . 182 21 21 VAL HG1 H 0.844 0.000 . 183 21 21 VAL HG2 H 1.007 0.000 . 184 21 21 VAL CA C 67.224 0.000 . 185 21 21 VAL CB C 30.870 0.000 . 186 21 21 VAL CG1 C 20.809 0.000 . 187 21 21 VAL CG2 C 22.581 0.000 . 188 21 21 VAL N N 118.109 0.000 . 189 22 22 VAL H H 8.327 0.000 . 190 22 22 VAL HA H 3.446 0.000 . 191 22 22 VAL HB H 2.135 0.000 . 192 22 22 VAL HG1 H 0.841 0.000 . 193 22 22 VAL HG2 H 1.018 0.000 . 194 22 22 VAL CA C 66.933 0.000 . 195 22 22 VAL CB C 30.393 0.000 . 196 22 22 VAL CG1 C 20.858 0.000 . 197 22 22 VAL CG2 C 23.133 0.000 . 198 22 22 VAL N N 117.744 0.000 . 199 23 23 GLY H H 8.663 0.000 . 200 23 23 GLY HA2 H 3.594 0.000 . 201 23 23 GLY HA3 H 3.764 0.000 . 202 23 23 GLY CA C 47.220 0.000 . 203 23 23 GLY N N 107.119 0.000 . 204 24 24 LEU H H 8.434 0.000 . 205 24 24 LEU HA H 4.143 0.000 . 206 24 24 LEU HB2 H 1.930 0.000 . 207 24 24 LEU HB3 H 1.658 0.000 . 208 24 24 LEU HG H 1.858 0.000 . 209 24 24 LEU HD1 H 0.886 0.000 . 210 24 24 LEU HD2 H 0.886 0.000 . 211 24 24 LEU CA C 57.849 0.000 . 212 24 24 LEU CB C 41.774 0.000 . 213 24 24 LEU CG C 26.500 0.000 . 214 24 24 LEU CD2 C 24.652 0.000 . 215 24 24 LEU N N 121.284 0.000 . 216 25 25 VAL H H 8.353 0.000 . 217 25 25 VAL HA H 3.505 0.000 . 218 25 25 VAL HB H 2.230 0.000 . 219 25 25 VAL HG1 H 0.887 0.000 . 220 25 25 VAL HG2 H 1.053 0.000 . 221 25 25 VAL CA C 66.794 0.000 . 222 25 25 VAL CB C 30.648 0.000 . 223 25 25 VAL CG1 C 21.175 0.000 . 224 25 25 VAL CG2 C 22.864 0.000 . 225 25 25 VAL N N 118.329 0.000 . 226 26 26 ALA H H 8.841 0.000 . 227 26 26 ALA HA H 3.860 0.000 . 228 26 26 ALA HB H 1.474 0.000 . 229 26 26 ALA CA C 55.044 0.000 . 230 26 26 ALA CB C 17.251 0.000 . 231 26 26 ALA N N 121.269 0.000 . 232 27 27 TYR H H 8.438 0.000 . 233 27 27 TYR HA H 4.144 0.000 . 234 27 27 TYR HB2 H 3.274 0.000 . 235 27 27 TYR HB3 H 3.274 0.000 . 236 27 27 TYR HD1 H 6.927 0.000 . 237 27 27 TYR HD2 H 6.927 0.000 . 238 27 27 TYR CA C 61.989 0.000 . 239 27 27 TYR CB C 38.216 0.000 . 240 27 27 TYR N N 118.361 0.000 . 241 28 28 ILE H H 8.359 0.000 . 242 28 28 ILE HA H 3.446 0.000 . 243 28 28 ILE HB H 2.025 0.000 . 244 28 28 ILE HG12 H 1.989 0.000 . 245 28 28 ILE HG13 H 1.309 0.000 . 246 28 28 ILE HG2 H 0.887 0.000 . 247 28 28 ILE HD1 H 0.890 0.000 . 248 28 28 ILE CA C 64.485 0.000 . 249 28 28 ILE CB C 37.099 0.000 . 250 28 28 ILE CG1 C 28.669 0.000 . 251 28 28 ILE CG2 C 17.146 0.000 . 252 28 28 ILE CD1 C 12.709 0.000 . 253 28 28 ILE N N 118.303 0.000 . 254 29 29 ALA H H 8.781 0.000 . 255 29 29 ALA HA H 3.879 0.000 . 256 29 29 ALA HB H 1.322 0.000 . 257 29 29 ALA CA C 55.063 0.000 . 258 29 29 ALA CB C 17.712 0.000 . 259 29 29 ALA N N 122.265 0.000 . 260 30 30 PHE H H 8.812 0.000 . 261 30 30 PHE HA H 4.218 0.000 . 262 30 30 PHE HB2 H 3.179 0.000 . 263 30 30 PHE HB3 H 3.179 0.000 . 264 30 30 PHE HD1 H 7.207 0.000 . 265 30 30 PHE HD2 H 7.207 0.000 . 266 30 30 PHE CA C 60.906 0.000 . 267 30 30 PHE CB C 38.415 0.000 . 268 30 30 PHE N N 117.335 0.000 . 269 31 31 LYS H H 8.403 0.000 . 270 31 31 LYS HA H 3.896 0.000 . 271 31 31 LYS HB2 H 1.700 0.000 . 272 31 31 LYS HB3 H 1.700 0.000 . 273 31 31 LYS HG2 H 1.249 0.000 . 274 31 31 LYS HG3 H 1.249 0.000 . 275 31 31 LYS HD2 H 1.535 0.000 . 276 31 31 LYS HD3 H 1.535 0.000 . 277 31 31 LYS HE2 H 2.865 0.000 . 278 31 31 LYS HE3 H 2.960 0.000 . 279 31 31 LYS CA C 58.087 0.000 . 280 31 31 LYS CB C 30.955 0.000 . 281 31 31 LYS CG C 23.863 0.000 . 282 31 31 LYS CD C 27.903 0.000 . 283 31 31 LYS CE C 41.309 0.000 . 284 31 31 LYS N N 119.204 0.000 . 285 32 32 ARG H H 8.226 0.000 . 286 32 32 ARG HA H 4.146 0.000 . 287 32 32 ARG HB2 H 1.886 0.000 . 288 32 32 ARG HB3 H 1.886 0.000 . 289 32 32 ARG HG2 H 1.645 0.000 . 290 32 32 ARG HG3 H 1.645 0.000 . 291 32 32 ARG HD2 H 3.058 0.000 . 292 32 32 ARG HD3 H 3.104 0.000 . 293 32 32 ARG CA C 57.517 0.000 . 294 32 32 ARG CB C 29.575 0.000 . 295 32 32 ARG CG C 27.062 0.000 . 296 32 32 ARG CD C 42.645 0.000 . 297 32 32 ARG N N 118.907 0.000 . 298 33 33 TRP H H 8.445 0.000 . 299 33 33 TRP HA H 4.385 0.000 . 300 33 33 TRP HB2 H 3.308 0.000 . 301 33 33 TRP HB3 H 3.308 0.000 . 302 33 33 TRP CA C 59.193 0.000 . 303 33 33 TRP CB C 28.688 0.000 . 304 33 33 TRP N N 121.565 0.000 . 305 34 34 ASN H H 8.290 0.000 . 306 34 34 ASN HA H 4.385 0.000 . 307 34 34 ASN HB2 H 2.676 0.000 . 308 34 34 ASN HB3 H 2.490 0.000 . 309 34 34 ASN HD21 H 7.334 0.000 . 310 34 34 ASN HD22 H 6.616 0.000 . 311 34 34 ASN CA C 53.931 0.000 . 312 34 34 ASN CB C 38.806 0.000 . 313 34 34 ASN N N 117.184 0.000 . 314 34 34 ASN ND2 N 111.849 0.000 . 315 35 35 SER H H 7.862 0.000 . 316 35 35 SER HA H 4.362 0.000 . 317 35 35 SER HB2 H 3.933 0.000 . 318 35 35 SER HB3 H 3.933 0.000 . 319 35 35 SER CA C 59.100 0.000 . 320 35 35 SER CB C 63.175 0.000 . 321 35 35 SER N N 114.662 0.000 . 322 36 36 SER H H 7.979 0.000 . 323 36 36 SER HA H 4.404 0.000 . 324 36 36 SER HB2 H 3.890 0.000 . 325 36 36 SER HB3 H 3.890 0.000 . 326 36 36 SER CA C 58.628 0.000 . 327 36 36 SER CB C 63.288 0.000 . 328 36 36 SER N N 117.160 0.000 . 329 37 37 LYS H H 7.897 0.000 . 330 37 37 LYS HA H 4.238 0.000 . 331 37 37 LYS HB2 H 1.774 0.000 . 332 37 37 LYS HB3 H 1.681 0.000 . 333 37 37 LYS HG2 H 1.294 0.000 . 334 37 37 LYS HG3 H 1.294 0.000 . 335 37 37 LYS HD2 H 1.549 0.000 . 336 37 37 LYS HD3 H 1.549 0.000 . 337 37 37 LYS HE2 H 2.862 0.000 . 338 37 37 LYS HE3 H 2.862 0.000 . 339 37 37 LYS CA C 55.932 0.000 . 340 37 37 LYS CB C 32.163 0.000 . 341 37 37 LYS CG C 23.989 0.000 . 342 37 37 LYS CD C 28.423 0.000 . 343 37 37 LYS CE C 41.640 0.000 . 344 37 37 LYS N N 122.102 0.000 . 345 38 38 GLN H H 8.058 0.000 . 346 38 38 GLN HA H 4.309 0.000 . 347 38 38 GLN HB2 H 2.090 0.000 . 348 38 38 GLN HB3 H 1.953 0.000 . 349 38 38 GLN HG2 H 2.342 0.000 . 350 38 38 GLN HG3 H 2.342 0.000 . 351 38 38 GLN CA C 55.436 0.000 . 352 38 38 GLN CB C 28.954 0.000 . 353 38 38 GLN CG C 33.332 0.000 . 354 38 38 GLN N N 119.979 0.000 . 355 39 39 ASN H H 8.269 0.000 . 356 39 39 ASN HA H 4.681 0.000 . 357 39 39 ASN HB2 H 2.806 0.000 . 358 39 39 ASN HB3 H 2.737 0.000 . 359 39 39 ASN CA C 52.858 0.000 . 360 39 39 ASN CB C 38.498 0.000 . 361 39 39 ASN N N 119.701 0.000 . 362 40 40 LYS H H 8.108 0.000 . 363 40 40 LYS HA H 4.342 0.000 . 364 40 40 LYS HB2 H 1.738 0.000 . 365 40 40 LYS HB3 H 1.853 0.000 . 366 40 40 LYS HG2 H 1.440 0.000 . 367 40 40 LYS HG3 H 1.440 0.000 . 368 40 40 LYS HD2 H 1.655 0.000 . 369 40 40 LYS HD3 H 1.655 0.000 . 370 40 40 LYS HE2 H 2.988 0.000 . 371 40 40 LYS HE3 H 2.988 0.000 . 372 40 40 LYS CA C 55.860 0.000 . 373 40 40 LYS CB C 32.595 0.000 . 374 40 40 LYS CG C 24.046 0.000 . 375 40 40 LYS CD C 28.528 0.000 . 376 40 40 LYS CE C 41.682 0.000 . 377 40 40 LYS N N 121.895 0.000 . 378 41 41 GLN H H 7.901 0.000 . 379 41 41 GLN HA H 4.569 0.000 . 380 41 41 GLN HB2 H 2.092 0.000 . 381 41 41 GLN HB3 H 1.908 0.000 . 382 41 41 GLN HG2 H 2.280 0.000 . 383 41 41 GLN HG3 H 2.280 0.000 . 384 41 41 GLN CA C 56.958 0.000 . 385 41 41 GLN CB C 30.081 0.000 . 386 41 41 GLN CG C 33.916 0.000 . 387 41 41 GLN N N 108.768 0.000 . stop_ save_