data_27351 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignments of the N-terminal peptide segment of human cystathionine-beta-synthase ; _BMRB_accession_number 27351 _BMRB_flat_file_name bmr27351.str _Entry_type original _Submission_date 2018-01-03 _Accession_date 2018-01-03 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; Chemical shift assignments of the intrinsically disordered N-terminal peptide segment of human cystathionine-beta-synthase (residues 1-40). ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ohlenschlaeger Oliver . . 2 Kumar Amit . . 3 Ramachandran Ramadurai . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 161 "13C chemical shifts" 178 "15N chemical shifts" 42 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-04-25 original BMRB . stop_ _Original_release_date 2018-01-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Heme interaction of the intrinsically disordered N-terminal peptide segment of human cystathionine-beta-synthase ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29410458 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kumar Amit . . 2 Wissbrock Amelie . . 3 Goradia Nishit . . 4 Bellstedt Peter . . 5 Ramachandran Ramadurai . . 6 Imhof Diana . . 7 Ohlenschlaeger Oliver . . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_name_full 'Scientific Reports' _Journal_volume 8 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2474 _Page_last 2474 _Year 2018 _Details . loop_ _Keyword cystathionine-beta-synthase 'heme interaction' 'intrinsically disordered peptide' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CBS40 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CBS40 $CBS40 stop_ _System_molecular_weight . _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CBS40 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CBS40 _Molecular_mass 5210.65 _Mol_thiol_state 'all free' loop_ _Biological_function 'Hydro-lyase catalyzing the first step of the transsulfuration pathway.' stop_ _Details ; Formula mass includes cloning artefact residues; GB1 domain attached N-terminally to CBS40 was used for expression ; ############################## # Polymer residue sequence # ############################## _Residue_count 49 _Mol_residue_sequence ; ENLYFQGVDMPSETPQAEVG PTGCPHRSGPHSAKGSLEKG SPEDKEAKE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -8 GLU 2 -7 ASN 3 -6 LEU 4 -5 TYR 5 -4 PHE 6 -3 GLN 7 -2 GLY 8 -1 VAL 9 0 ASP 10 1 MET 11 2 PRO 12 3 SER 13 4 GLU 14 5 THR 15 6 PRO 16 7 GLN 17 8 ALA 18 9 GLU 19 10 VAL 20 11 GLY 21 12 PRO 22 13 THR 23 14 GLY 24 15 CYS 25 16 PRO 26 17 HIS 27 18 ARG 28 19 SER 29 20 GLY 30 21 PRO 31 22 HIS 32 23 SER 33 24 ALA 34 25 LYS 35 26 GLY 36 27 SER 37 28 LEU 38 29 GLU 39 30 LYS 40 31 GLY 41 32 SER 42 33 PRO 43 34 GLU 44 35 ASP 45 36 LYS 46 37 GLU 47 38 ALA 48 39 LYS 49 40 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UniProtKB P35520 CBS_HUMAN . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CBS40 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 $CBS40 'recombinant technology' . Escherichia coli . pET-28a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20 mM sodium phosphate (0.0091mol Na2HPO4, 0.0108mol NaH2PO4).' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CBS40 700 uM [U-15N] 'sodium phosphate' 20 mM 'natural abundance' DTT 2 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '20 mM sodium phosphate (0.0091mol Na2HPO4, 0.0108mol NaH2PO4).' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CBS40 700 uM '[U-13C; U-15N]' 'sodium phosphate' 20 mM 'natural abundance' DTT 2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CCPN _Saveframe_category software _Name CCPN _Version 2.4.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _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_2 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HBHANH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHANH' _Sample_label $sample_2 save_ save_3D_HNN_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNN' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.038 . M pH 6.9 . pH pressure 1 . atm temperature 283 . 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 $TOPSPIN $CCPN stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '3D HNCA' '3D HN(CO)CA' '3D HNCO' '3D HNCACB' '3D HBHANH' '3D HNN' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CBS40 _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 -8 1 GLU H H 8.50 0.02 1 2 -8 1 GLU HA H 3.97 0.02 1 3 -8 1 GLU HB2 H 1.70 0.02 2 4 -8 1 GLU HB3 H 1.70 0.02 2 5 -8 1 GLU C C 175.43 0.30 1 6 -8 1 GLU CA C 56.42 0.30 1 7 -8 1 GLU CB C 30.28 0.30 1 8 -8 1 GLU CG C 36.05 0.30 1 9 -8 1 GLU N N 122.60 0.20 1 10 -7 2 ASN H H 8.44 0.02 1 11 -7 2 ASN HA H 4.37 0.02 1 12 -7 2 ASN HB2 H 2.40 0.02 2 13 -7 2 ASN HB3 H 2.55 0.02 2 14 -7 2 ASN C C 174.72 0.30 1 15 -7 2 ASN CA C 52.86 0.30 1 16 -7 2 ASN CB C 38.26 0.30 1 17 -7 2 ASN N N 120.05 0.20 1 18 -6 3 LEU H H 8.01 0.02 1 19 -6 3 LEU HA H 3.94 0.02 1 20 -6 3 LEU HB2 H 1.05 0.02 2 21 -6 3 LEU HB3 H 1.20 0.02 2 22 -6 3 LEU C C 176.79 0.30 1 23 -6 3 LEU CA C 55.32 0.30 1 24 -6 3 LEU CB C 41.86 0.30 1 25 -6 3 LEU CG C 26.05 0.30 1 26 -6 3 LEU CD1 C 24.53 0.30 1 27 -6 3 LEU CD2 C 23.40 0.30 1 28 -5 4 TYR H H 7.94 0.02 1 29 -5 4 TYR HA H 4.27 0.02 1 30 -5 4 TYR HB2 H 2.60 0.02 2 31 -5 4 TYR HB3 H 2.71 0.02 2 32 -5 4 TYR C C 175.16 0.30 1 33 -5 4 TYR CA C 57.48 0.30 1 34 -5 4 TYR CB C 38.41 0.30 1 35 -5 4 TYR N N 119.77 0.20 1 36 -4 5 PHE H H 7.88 0.02 1 37 -4 5 PHE HA H 4.26 0.02 1 38 -4 5 PHE HB2 H 2.75 0.02 2 39 -4 5 PHE HB3 H 2.79 0.02 2 40 -4 5 PHE C C 174.99 0.30 1 41 -4 5 PHE CA C 57.73 0.30 1 42 -4 5 PHE CB C 39.38 0.30 1 43 -4 5 PHE N N 122.19 0.20 1 44 -3 6 GLN H H 8.10 0.02 1 45 -3 6 GLN HA H 3.99 0.02 1 46 -3 6 GLN HB2 H 1.64 0.02 2 47 -3 6 GLN HB3 H 1.80 0.02 2 48 -3 6 GLN C C 175.65 0.30 1 49 -3 6 GLN CA C 55.74 0.30 1 50 -3 6 GLN CB C 29.23 0.30 1 51 -3 6 GLN N N 122.95 0.20 1 52 -2 7 GLY H H 7.71 0.02 1 53 -2 7 GLY HA3 H 3.65 0.02 2 54 -2 7 GLY C C 173.62 0.30 1 55 -2 7 GLY CA C 44.99 0.30 1 56 -2 7 GLY N N 109.91 0.20 1 57 -1 8 VAL H H 7.82 0.02 1 58 -1 8 VAL HA H 3.90 0.02 1 59 -1 8 VAL HB H 1.83 0.02 1 60 -1 8 VAL C C 175.52 0.30 1 61 -1 8 VAL CA C 61.68 0.30 1 62 -1 8 VAL CB C 32.62 0.30 1 63 -1 8 VAL CG1 C 20.81 0.30 1 64 -1 8 VAL CG2 C 19.86 0.30 1 65 -1 8 VAL N N 118.42 0.20 1 66 0 9 ASP H H 8.26 0.02 1 67 0 9 ASP HA H 4.33 0.02 1 68 0 9 ASP HB2 H 2.30 0.02 2 69 0 9 ASP HB3 H 2.41 0.02 2 70 0 9 ASP C C 175.45 0.30 1 71 0 9 ASP CA C 54.17 0.30 1 72 0 9 ASP CB C 40.77 0.30 1 73 0 9 ASP N N 123.42 0.20 1 74 1 10 MET H H 8.07 0.02 1 75 1 10 MET HA H 4.53 0.02 1 76 1 10 MET HB2 H 1.64 0.02 2 77 1 10 MET CA C 52.80 0.30 1 78 1 10 MET CB C 32.73 0.30 1 79 1 10 MET N N 121.70 0.20 1 80 2 11 PRO HA H 3.39 0.02 1 81 2 11 PRO HB2 H 2.06 0.02 2 82 2 11 PRO HB3 H 1.66 0.02 2 83 2 11 PRO C C 176.74 0.30 1 84 2 11 PRO CA C 64.89 0.30 1 85 2 11 PRO CB C 31.82 0.30 1 86 2 11 PRO CG C 27.20 0.30 1 87 2 11 PRO CD C 50.43 0.30 1 88 3 12 SER H H 8.31 0.02 1 89 3 12 SER HA H 4.16 0.02 1 90 3 12 SER HB2 H 3.61 0.02 2 91 3 12 SER C C 174.40 0.30 1 92 3 12 SER CA C 58.07 0.30 1 93 3 12 SER CB C 63.58 0.30 1 94 3 12 SER N N 116.39 0.20 1 95 4 13 GLU H H 8.31 0.02 1 96 4 13 GLU HA H 4.12 0.02 1 97 4 13 GLU HB2 H 1.80 0.02 2 98 4 13 GLU HB3 H 1.67 0.02 2 99 4 13 GLU C C 176.12 0.30 1 100 4 13 GLU CA C 56.09 0.30 1 101 4 13 GLU CB C 30.06 0.30 1 102 4 13 GLU CG C 36.04 0.30 1 103 4 13 GLU N N 122.63 0.20 1 104 5 14 THR H H 8.17 0.02 1 105 5 14 THR HA H 4.31 0.02 1 106 5 14 THR HB H 3.85 0.02 1 107 5 14 THR CA C 59.79 0.30 1 108 5 14 THR CB C 69.45 0.30 1 109 5 14 THR N N 118.44 0.20 1 110 6 15 PRO HA H 4.16 0.02 1 111 6 15 PRO HB2 H 1.62 0.02 2 112 6 15 PRO HB3 H 2.05 0.02 2 113 6 15 PRO C C 176.71 0.30 1 114 6 15 PRO CA C 63.19 0.30 1 115 6 15 PRO CB C 31.92 0.30 1 116 6 15 PRO CG C 27.22 0.30 1 117 6 15 PRO CD C 50.91 0.30 1 118 7 16 GLN H H 8.38 0.02 1 119 7 16 GLN HA H 3.99 0.02 1 120 7 16 GLN HB2 H 1.83 0.02 2 121 7 16 GLN HB3 H 1.70 0.02 2 122 7 16 GLN C C 175.61 0.30 1 123 7 16 GLN CA C 55.66 0.30 1 124 7 16 GLN CB C 29.22 0.30 1 125 7 16 GLN CG C 33.75 0.30 1 126 7 16 GLN N N 121.25 0.20 1 127 8 17 ALA H H 8.21 0.02 1 128 8 17 ALA HA H 4.03 0.02 1 129 8 17 ALA HB H 1.12 0.02 1 130 8 17 ALA C C 177.44 0.30 1 131 8 17 ALA CA C 52.31 0.30 1 132 8 17 ALA CB C 19.04 0.30 1 133 8 17 ALA N N 125.41 0.20 1 134 9 18 GLU H H 8.24 0.02 1 135 9 18 GLU HA H 4.05 0.02 1 136 9 18 GLU HB2 H 1.67 0.02 2 137 9 18 GLU HB3 H 1.78 0.02 2 138 9 18 GLU C C 176.22 0.30 1 139 9 18 GLU CA C 56.03 0.30 1 140 9 18 GLU CB C 30.07 0.30 1 141 9 18 GLU CG C 35.97 0.30 1 142 9 18 GLU N N 120.22 0.20 1 143 10 19 VAL H H 8.06 0.02 1 144 10 19 VAL HA H 3.91 0.02 1 145 10 19 VAL HB H 1.81 0.02 1 146 10 19 VAL C C 176.13 0.30 1 147 10 19 VAL CA C 61.78 0.30 1 148 10 19 VAL CB C 32.63 0.30 1 149 10 19 VAL CG1 C 19.75 0.30 1 150 10 19 VAL CG2 C 20.71 0.30 1 151 10 19 VAL N N 121.07 0.20 1 152 11 20 GLY H H 8.17 0.02 1 153 11 20 GLY HA3 H 3.79 0.02 2 154 11 20 GLY CA C 44.38 0.30 1 155 11 20 GLY N N 112.27 0.20 1 156 12 21 PRO HA H 4.24 0.02 1 157 12 21 PRO HB2 H 2.05 0.02 2 158 12 21 PRO HB3 H 1.72 0.02 2 159 12 21 PRO C C 177.50 0.30 1 160 12 21 PRO CA C 63.25 0.30 1 161 12 21 PRO CB C 31.85 0.30 1 162 12 21 PRO CG C 26.96 0.30 1 163 12 21 PRO CD C 49.62 0.30 1 164 13 22 THR H H 8.12 0.02 1 165 13 22 THR HA H 4.11 0.02 1 166 13 22 THR HB H 4.01 0.02 1 167 13 22 THR C C 175.10 0.30 1 168 13 22 THR CA C 61.71 0.30 1 169 13 22 THR CB C 69.35 0.30 1 170 13 22 THR CG2 C 21.24 0.30 1 171 13 22 THR N N 113.00 0.20 1 172 14 23 GLY H H 8.19 0.02 1 173 14 23 GLY HA3 H 3.70 0.02 2 174 14 23 GLY C C 173.43 0.30 1 175 14 23 GLY CA C 44.93 0.30 1 176 14 23 GLY N N 110.69 0.20 1 177 15 24 CYS H H 8.02 0.02 1 178 15 24 CYS HA H 4.53 0.02 1 179 15 24 CYS HB2 H 2.61 0.02 2 180 15 24 CYS CA C 56.12 0.30 1 181 15 24 CYS CB C 27.32 0.30 1 182 15 24 CYS N N 120.25 0.20 1 183 16 25 PRO HA H 4.15 0.02 1 184 16 25 PRO HB2 H 1.57 0.02 2 185 16 25 PRO HB3 H 1.99 0.02 2 186 16 25 PRO C C 176.40 0.30 1 187 16 25 PRO CA C 63.11 0.30 1 188 16 25 PRO CB C 31.81 0.30 1 189 16 25 PRO CG C 27.03 0.30 1 190 16 25 PRO CD C 50.58 0.30 1 191 17 26 HIS H H 8.30 0.02 1 192 17 26 HIS HA H 4.37 0.02 1 193 17 26 HIS HB2 H 2.87 0.02 2 194 17 26 HIS C C 174.90 0.30 1 195 17 26 HIS CA C 55.91 0.30 1 196 17 26 HIS CB C 30.05 0.30 1 197 17 26 HIS N N 119.68 0.20 1 198 18 27 ARG H H 8.23 0.02 1 199 18 27 ARG HA H 4.12 0.02 1 200 18 27 ARG HB2 H 1.49 0.02 2 201 18 27 ARG C C 175.82 0.30 1 202 18 27 ARG CA C 55.93 0.30 1 203 18 27 ARG CB C 30.78 0.30 1 204 18 27 ARG CG C 26.79 0.30 1 205 18 27 ARG CD C 43.12 0.30 1 206 18 27 ARG N N 123.16 0.20 1 207 19 28 SER H H 8.30 0.02 1 208 19 28 SER HA H 4.26 0.02 1 209 19 28 SER HB2 H 3.62 0.02 2 210 19 28 SER C C 174.27 0.30 1 211 19 28 SER CA C 58.01 0.30 1 212 19 28 SER CB C 63.78 0.30 1 213 19 28 SER N N 117.39 0.20 1 214 20 29 GLY H H 8.17 0.02 1 215 20 29 GLY HA3 H 3.88 0.02 2 216 20 29 GLY CA C 44.60 0.30 1 217 20 29 GLY N N 110.43 0.20 1 218 21 30 PRO HA H 4.15 0.02 1 219 21 30 PRO HB2 H 1.97 0.02 2 220 21 30 PRO HB3 H 1.57 0.02 2 221 21 30 PRO C C 176.93 0.30 1 222 21 30 PRO CA C 63.35 0.30 1 223 21 30 PRO CB C 31.70 0.30 1 224 21 30 PRO CG C 26.81 0.30 1 225 21 30 PRO CD C 49.48 0.30 1 226 22 31 HIS H H 8.40 0.02 1 227 22 31 HIS HA H 4.42 0.02 1 228 22 31 HIS HB2 H 2.94 0.02 2 229 22 31 HIS HB3 H 2.87 0.02 2 230 22 31 HIS C C 174.98 0.30 1 231 22 31 HIS CA C 56.01 0.30 1 232 22 31 HIS CB C 29.94 0.30 1 233 22 31 HIS N N 119.19 0.20 1 234 23 32 SER H H 8.03 0.02 1 235 23 32 SER HA H 4.14 0.02 1 236 23 32 SER HB2 H 3.57 0.02 2 237 23 32 SER C C 174.01 0.30 1 238 23 32 SER CA C 58.07 0.30 1 239 23 32 SER CB C 63.62 0.30 1 240 23 32 SER N N 116.98 0.20 1 241 24 33 ALA H H 8.31 0.02 1 242 24 33 ALA HA H 4.09 0.02 1 243 24 33 ALA HB H 1.14 0.02 1 244 24 33 ALA C C 177.68 0.30 1 245 24 33 ALA CA C 52.37 0.30 1 246 24 33 ALA CB C 18.94 0.30 1 247 24 33 ALA N N 126.25 0.20 1 248 25 34 LYS H H 8.19 0.02 1 249 25 34 LYS HA H 4.04 0.02 1 250 25 34 LYS HB2 H 1.61 0.02 2 251 25 34 LYS HB3 H 1.53 0.02 2 252 25 34 LYS C C 177.11 0.30 1 253 25 34 LYS CA C 56.31 0.30 1 254 25 34 LYS CB C 32.64 0.30 1 255 25 34 LYS CG C 24.44 0.30 1 256 25 34 LYS CD C 28.84 0.30 1 257 25 34 LYS CE C 41.78 0.30 1 258 25 34 LYS N N 120.71 0.20 1 259 26 35 GLY H H 8.29 0.02 1 260 26 35 GLY HA3 H 3.72 0.02 2 261 26 35 GLY C C 173.99 0.30 1 262 26 35 GLY CA C 44.98 0.30 1 263 26 35 GLY N N 110.27 0.20 1 264 27 36 SER H H 8.04 0.02 1 265 27 36 SER HA H 4.17 0.02 1 266 27 36 SER HB2 H 3.61 0.02 2 267 27 36 SER C C 174.59 0.30 1 268 27 36 SER CA C 58.16 0.30 1 269 27 36 SER CB C 63.53 0.30 1 270 27 36 SER N N 115.48 0.20 1 271 28 37 LEU H H 8.21 0.02 1 272 28 37 LEU HA H 4.11 0.02 1 273 28 37 LEU HB2 H 1.36 0.02 2 274 28 37 LEU HB3 H 1.40 0.02 2 275 28 37 LEU C C 177.26 0.30 1 276 28 37 LEU CA C 55.02 0.30 1 277 28 37 LEU CB C 41.85 0.30 1 278 28 37 LEU CG C 26.62 0.30 1 279 28 37 LEU CD1 C 24.47 0.30 1 280 28 37 LEU CD2 C 23.36 0.30 1 281 28 37 LEU N N 123.64 0.20 1 282 29 38 GLU H H 8.16 0.02 1 283 29 38 GLU HA H 3.99 0.02 1 284 29 38 GLU HB2 H 1.77 0.02 2 285 29 38 GLU HB3 H 1.64 0.02 2 286 29 38 GLU C C 176.35 0.30 1 287 29 38 GLU CA C 56.20 0.30 1 288 29 38 GLU CB C 29.89 0.30 1 289 29 38 GLU CG C 35.88 0.30 1 290 29 38 GLU N N 121.55 0.20 1 291 30 39 LYS H H 8.24 0.02 1 292 30 39 LYS HA H 4.04 0.02 1 293 30 39 LYS HB2 H 1.52 0.02 2 294 30 39 LYS HB3 H 1.62 0.02 2 295 30 39 LYS C C 176.96 0.30 1 296 30 39 LYS CA C 56.12 0.30 1 297 30 39 LYS CB C 32.72 0.30 1 298 30 39 LYS CG C 24.42 0.30 1 299 30 39 LYS CD C 28.73 0.30 1 300 30 39 LYS CE C 41.87 0.30 1 301 30 39 LYS N N 122.62 0.20 1 302 31 40 GLY H H 8.36 0.02 1 303 31 40 GLY HA3 H 3.73 0.02 2 304 31 40 GLY C C 173.54 0.30 1 305 31 40 GLY CA C 44.86 0.30 1 306 31 40 GLY N N 110.24 0.20 1 307 32 41 SER H H 8.11 0.02 1 308 32 41 SER HA H 4.55 0.02 1 309 32 41 SER HB2 H 3.64 0.02 2 310 32 41 SER CA C 56.14 0.30 1 311 32 41 SER CB C 63.19 0.30 1 312 32 41 SER N N 116.93 0.20 1 313 33 42 PRO HA H 4.16 0.02 1 314 33 42 PRO HB2 H 2.07 0.02 2 315 33 42 PRO C C 177.06 0.30 1 316 33 42 PRO CA C 63.30 0.30 1 317 33 42 PRO CB C 31.72 0.30 1 318 33 42 PRO CG C 27.19 0.30 1 319 33 42 PRO CD C 50.34 0.30 1 320 34 43 GLU H H 8.33 0.02 1 321 34 43 GLU HA H 3.95 0.02 1 322 34 43 GLU HB2 H 1.67 0.02 2 323 34 43 GLU HB3 H 1.78 0.02 2 324 34 43 GLU C C 176.23 0.30 1 325 34 43 GLU CA C 56.63 0.30 1 326 34 43 GLU CB C 29.87 0.30 1 327 34 43 GLU CG C 36.25 0.30 1 328 34 43 GLU N N 119.58 0.20 1 329 35 44 ASP H H 8.01 0.02 1 330 35 44 ASP HA H 4.32 0.02 1 331 35 44 ASP HB2 H 2.38 0.02 2 332 35 44 ASP HB3 H 2.50 0.02 2 333 35 44 ASP C C 176.16 0.30 1 334 35 44 ASP CA C 54.23 0.30 1 335 35 44 ASP CB C 40.79 0.30 1 336 35 44 ASP N N 121.38 0.20 1 337 36 45 LYS H H 8.06 0.02 1 338 36 45 LYS HA H 4.03 0.02 1 339 36 45 LYS HB2 H 1.51 0.02 2 340 36 45 LYS HB3 H 1.63 0.02 2 341 36 45 LYS C C 176.52 0.30 1 342 36 45 LYS CA C 56.15 0.30 1 343 36 45 LYS CB C 32.60 0.30 1 344 36 45 LYS CG C 24.34 0.30 1 345 36 45 LYS CD C 28.71 0.30 1 346 36 45 LYS CE C 41.73 0.30 1 347 36 45 LYS N N 121.63 0.20 1 348 37 46 GLU H H 8.15 0.02 1 349 37 46 GLU HA H 3.98 0.02 1 350 37 46 GLU HB2 H 1.68 0.02 2 351 37 46 GLU HB3 H 1.78 0.02 2 352 37 46 GLU C C 176.00 0.30 1 353 37 46 GLU CA C 56.12 0.30 1 354 37 46 GLU CB C 29.84 0.30 1 355 37 46 GLU CG C 36.07 0.30 1 356 37 46 GLU N N 121.07 0.20 1 357 38 47 ALA H H 8.06 0.02 1 358 38 47 ALA HA H 4.04 0.02 1 359 38 47 ALA HB H 1.13 0.02 1 360 38 47 ALA C C 177.29 0.30 1 361 38 47 ALA CA C 52.24 0.30 1 362 38 47 ALA CB C 18.85 0.30 1 363 38 47 ALA N N 125.34 0.20 1 364 39 48 LYS H H 8.17 0.02 1 365 39 48 LYS HA H 4.09 0.02 1 366 39 48 LYS HB2 H 1.50 0.02 2 367 39 48 LYS HB3 H 1.62 0.02 2 368 39 48 LYS C C 175.51 0.30 1 369 39 48 LYS CA C 55.85 0.30 1 370 39 48 LYS CB C 33.00 0.30 1 371 39 48 LYS CG C 24.43 0.30 1 372 39 48 LYS CD C 28.78 0.30 1 373 39 48 LYS CE C 42.07 0.30 1 374 39 48 LYS N N 121.55 0.20 1 375 40 49 GLU H H 7.86 0.02 1 376 40 49 GLU HA H 3.85 0.02 1 377 40 49 GLU HB2 H 1.78 0.02 2 378 40 49 GLU HB3 H 1.64 0.02 2 379 40 49 GLU CA C 57.76 0.30 1 380 40 49 GLU CB C 30.71 0.30 1 381 40 49 GLU N N 126.91 0.20 1 stop_ save_