data_27990 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N assignments of apo ARR_CleD. ARR_CleD is an arginine rich peptide that binds the second messenger c-di-GMP ; _BMRB_accession_number 27990 _BMRB_flat_file_name bmr27990.str _Entry_type original _Submission_date 2019-07-30 _Accession_date 2019-07-30 _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 Habazettl Judith . . 2 Hee Chee-Seng . . 3 Schmutz Christoph . . 4 Schirmer Tilman . . 5 Jenal Urs . . 6 Grzesiek Stephan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 117 "13C chemical shifts" 93 "15N chemical shifts" 31 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-09-21 original BMRB . stop_ _Original_release_date 2019-07-30 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Intercepting second-messenger signaling by rationally designed peptides sequestering c-di-GMP ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32611811 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hee Chee-Seng S. . 2 Habazettl Judith . . 3 Schmutz Christoph . . 4 Schirmer Tilman . . 5 Jenal Urs . . 6 Grzesiek Stephan . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 117 _Journal_issue 29 _Journal_ISSN 1091-6490 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 17211 _Page_last 17220 _Year 2020 _Details . loop_ _Keyword biofilm c-di-GMP dynamics 'solution structure' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ARR_CleD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ARR_CleD $protein_ARR_CleD stop_ _System_molecular_weight 4164.66 _System_physical_state unfolded _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'Arr_CleD is unfolded in the apo form.It binds the second messenger c-di-GMP' save_ ######################## # Monomeric polymers # ######################## save_protein_ARR_CleD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common protein_ARR_CleD _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'phosphorelay signal transduction system' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 36 _Mol_residue_sequence ; SKPREWVEAVAYVGPDRRRF NSADYKGPRKRKADAS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 139 SER 2 140 LYS 3 141 PRO 4 142 ARG 5 143 GLU 6 144 TRP 7 145 VAL 8 146 GLU 9 147 ALA 10 148 VAL 11 149 ALA 12 150 TYR 13 151 VAL 14 152 GLY 15 153 PRO 16 154 ASP 17 155 ARG 18 156 ARG 19 157 ARG 20 158 PHE 21 159 ASN 22 160 SER 23 161 ALA 24 162 ASP 25 163 TYR 26 164 LYS 27 165 GLY 28 166 PRO 29 167 ARG 30 168 LYS 31 169 ARG 32 170 LYS 33 171 ALA 34 172 ASP 35 173 ALA 36 174 SER 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 EMBL UPI000D504D6D 'Two component receiver protein CleD' . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic _Details $protein_ARR_CleD . 565050 Bacteria . Caulobacter crescentus NA1000 CC_3100 'ARR_CleD is the arginine rich region of CleD.' 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 $protein_ARR_CleD 'recombinant technology' . Escherichia coli BL21 pET28a-His-SUMO-ARR_CleD 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 $protein_ARR_CleD 1 mM '[U-99% 15N]' 'sodium chloride' 100 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'magnesium chloride' 2 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $protein_ARR_CleD 0.9 mM '[U-99% 13C; U-99% 15N]' 'sodium chloride' 100 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'magnesium chloride' 2 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address Bruker . . 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'chemical shift calculation' 'peak picking' stop_ _Details Assignment save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_nmr600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 _Details . save_ save_nmr600m _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_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 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 'ionic strength' 0.226 . M pH 6.5 . pH pressure 1 . atm temperature 298 . 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 4.7729 internal indirect . . . 0.251449530 water H 1 protons ppm 4.7729 internal direct . . . 1 water N 15 protons ppm 4.7729 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 '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D HNCA' '3D HNCO' '3D CBCA(CO)NH' '2D 1H-1H NOESY' 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 ARR_CleD _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 1 142 4 ARG C C 176.454 0.000 1 2 142 4 ARG CA C 56.650 0.007 1 3 142 4 ARG CB C 30.553 0.000 1 4 143 5 GLU H H 8.474 0.004 1 5 143 5 GLU HA H 4.250 0.001 1 6 143 5 GLU HB2 H 1.873 0.003 2 7 143 5 GLU HB3 H 1.981 0.002 2 8 143 5 GLU HG3 H 2.196 0.002 2 9 143 5 GLU C C 176.000 0.000 1 10 143 5 GLU CA C 56.661 0.004 1 11 143 5 GLU CB C 30.209 0.000 1 12 143 5 GLU N N 121.302 0.046 1 13 144 6 TRP H H 8.155 0.003 1 14 144 6 TRP HA H 4.626 0.002 1 15 144 6 TRP HB2 H 3.209 0.005 2 16 144 6 TRP HB3 H 3.239 0.007 2 17 144 6 TRP HD1 H 7.173 0.002 1 18 144 6 TRP HE1 H 10.137 0.003 1 19 144 6 TRP HE3 H 7.567 0.007 1 20 144 6 TRP HZ2 H 7.468 0.005 1 21 144 6 TRP HZ3 H 7.117 0.001 1 22 144 6 TRP HH2 H 7.207 0.002 1 23 144 6 TRP C C 175.737 0.000 1 24 144 6 TRP CA C 57.533 0.008 1 25 144 6 TRP CB C 29.720 0.000 1 26 144 6 TRP N N 122.411 0.020 1 27 144 6 TRP NE1 N 129.537 0.013 1 28 145 7 VAL H H 7.736 0.004 1 29 145 7 VAL HA H 3.954 0.001 1 30 145 7 VAL HB H 1.903 0.003 1 31 145 7 VAL HG1 H 0.810 0.004 2 32 145 7 VAL HG2 H 0.810 0.004 2 33 145 7 VAL C C 175.384 0.000 1 34 145 7 VAL CA C 61.936 0.007 1 35 145 7 VAL CB C 33.235 0.000 1 36 145 7 VAL N N 122.606 0.034 1 37 146 8 GLU H H 8.202 0.003 1 38 146 8 GLU HA H 4.062 0.008 1 39 146 8 GLU HB2 H 1.855 0.002 2 40 146 8 GLU HB3 H 1.973 0.001 2 41 146 8 GLU HG3 H 2.242 0.002 2 42 146 8 GLU C C 176.052 0.000 1 43 146 8 GLU CA C 56.521 0.007 1 44 146 8 GLU CB C 30.325 0.000 1 45 146 8 GLU N N 124.448 0.025 1 46 147 9 ALA H H 8.235 0.004 1 47 147 9 ALA HA H 4.258 0.003 1 48 147 9 ALA HB H 1.345 0.006 2 49 147 9 ALA C C 177.613 0.000 1 50 147 9 ALA CA C 52.551 0.006 1 51 147 9 ALA CB C 19.264 0.000 1 52 147 9 ALA N N 125.590 0.025 1 53 148 10 VAL H H 7.984 0.002 1 54 148 10 VAL HA H 4.027 0.002 1 55 148 10 VAL HB H 1.990 0.002 1 56 148 10 VAL HG1 H 0.862 0.006 2 57 148 10 VAL HG2 H 0.862 0.006 2 58 148 10 VAL C C 175.726 0.000 1 59 148 10 VAL CA C 62.167 0.011 1 60 148 10 VAL CB C 32.829 0.000 1 61 148 10 VAL N N 119.244 0.022 1 62 149 11 ALA H H 8.220 0.003 1 63 149 11 ALA HA H 4.281 0.002 1 64 149 11 ALA HB H 1.296 0.006 2 65 149 11 ALA C C 177.000 0.000 1 66 149 11 ALA CA C 52.243 0.009 1 67 149 11 ALA CB C 19.365 0.000 1 68 149 11 ALA N N 127.300 0.032 1 69 150 12 TYR H H 8.141 0.003 1 70 150 12 TYR C C 175.370 0.000 1 71 150 12 TYR CA C 58.220 0.006 1 72 150 12 TYR CB C 39.082 0.000 1 73 150 12 TYR N N 120.735 0.035 1 74 151 13 VAL H H 7.938 0.003 1 75 151 13 VAL HA H 4.091 0.002 1 76 151 13 VAL HB H 1.967 0.002 1 77 151 13 VAL HG1 H 0.829 0.008 2 78 151 13 VAL HG2 H 0.829 0.008 2 79 151 13 VAL C C 175.473 0.000 1 80 151 13 VAL CA C 61.572 0.008 1 81 151 13 VAL CB C 33.169 0.000 1 82 151 13 VAL N N 123.776 0.031 1 83 152 14 GLY H H 7.731 0.004 1 84 152 14 GLY HA2 H 3.956 0.002 2 85 152 14 GLY HA3 H 3.999 0.001 2 86 152 14 GLY CA C 44.682 0.000 1 87 152 14 GLY N N 112.062 0.033 1 88 153 15 PRO HA H 4.401 0.002 1 89 153 15 PRO HB3 H 2.272 0.001 2 90 153 15 PRO HG2 H 1.921 0.001 2 91 153 15 PRO HG3 H 2.014 0.001 2 92 153 15 PRO HD2 H 3.602 0.002 2 93 153 15 PRO HD3 H 3.667 0.004 2 94 153 15 PRO C C 177.008 0.000 1 95 153 15 PRO CA C 63.465 0.002 1 96 153 15 PRO CB C 32.222 0.000 1 97 154 16 ASP H H 8.445 0.002 1 98 154 16 ASP HA H 4.538 0.002 1 99 154 16 ASP HB2 H 2.650 0.002 2 100 154 16 ASP HB3 H 2.724 0.002 2 101 154 16 ASP C C 176.600 0.000 1 102 154 16 ASP CA C 54.475 0.018 1 103 154 16 ASP CB C 40.894 0.000 1 104 154 16 ASP N N 119.855 0.049 1 105 155 17 ARG H H 8.254 0.011 1 106 155 17 ARG HA H 4.184 0.002 1 107 155 17 ARG HB2 H 1.733 0.007 2 108 155 17 ARG HB3 H 1.872 0.006 2 109 155 17 ARG HG3 H 1.566 0.005 2 110 155 17 ARG HD3 H 3.103 0.001 2 111 155 17 ARG C C 176.552 0.000 1 112 155 17 ARG CA C 56.385 0.015 1 113 155 17 ARG CB C 30.197 0.000 1 114 155 17 ARG N N 122.103 0.021 1 115 156 18 ARG H H 8.195 0.002 1 116 156 18 ARG HA H 4.178 0.001 1 117 156 18 ARG HB2 H 1.727 0.005 2 118 156 18 ARG HG2 H 1.585 0.002 2 119 156 18 ARG HD3 H 3.107 0.001 2 120 156 18 ARG C C 176.571 0.000 1 121 156 18 ARG CA C 56.817 0.029 1 122 156 18 ARG CB C 30.428 0.000 1 123 156 18 ARG N N 120.792 0.026 1 124 157 19 ARG H H 8.104 0.002 1 125 157 19 ARG HA H 4.298 0.005 1 126 157 19 ARG HB2 H 1.732 0.007 2 127 157 19 ARG HB3 H 1.805 0.005 2 128 157 19 ARG HG2 H 1.540 0.082 2 129 157 19 ARG HD3 H 3.154 0.002 2 130 157 19 ARG C C 176.076 0.000 1 131 157 19 ARG CA C 56.174 0.016 1 132 157 19 ARG CB C 30.659 0.000 1 133 157 19 ARG N N 120.693 0.042 1 134 158 20 PHE H H 8.130 0.011 1 135 158 20 PHE HA H 4.508 0.011 1 136 158 20 PHE HB2 H 2.891 0.033 2 137 158 20 PHE HB3 H 2.991 0.060 2 138 158 20 PHE HD1 H 7.17 0.064 3 139 158 20 PHE HD2 H 7.17 0.064 3 140 158 20 PHE HE1 H 7.274 0.025 3 141 158 20 PHE HE2 H 7.274 0.025 3 142 158 20 PHE HZ H 7.225 0.005 1 143 158 20 PHE C C 175.329 0.000 1 144 158 20 PHE CA C 57.696 0.012 1 145 158 20 PHE CB C 39.580 0.000 1 146 158 20 PHE N N 120.739 0.022 1 147 159 21 ASN H H 8.338 0.002 1 148 159 21 ASN HA H 4.697 0.001 1 149 159 21 ASN C C 175.191 0.000 1 150 159 21 ASN CA C 52.947 0.013 1 151 159 21 ASN CB C 39.090 0.000 1 152 159 21 ASN N N 120.574 0.022 2 153 160 22 SER H H 8.272 0.001 1 154 160 22 SER C C 174.805 0.000 1 155 160 22 SER CA C 58.966 0.006 1 156 160 22 SER CB C 63.800 0.000 1 157 160 22 SER N N 116.990 0.023 1 158 161 23 ALA H H 8.390 0.001 1 159 161 23 ALA HA H 4.270 0.007 1 160 161 23 ALA HB H 1.361 0.001 2 161 161 23 ALA C C 177.608 0.000 1 162 161 23 ALA CA C 53.131 0.006 1 163 161 23 ALA CB C 19.019 0.000 1 164 161 23 ALA N N 125.361 0.037 1 165 162 24 ASP H H 8.065 0.003 1 166 162 24 ASP HA H 4.521 0.004 1 167 162 24 ASP HB2 H 2.547 0.005 2 168 162 24 ASP HB3 H 2.621 0.000 2 169 162 24 ASP C C 175.926 0.000 1 170 162 24 ASP CA C 54.351 0.008 1 171 162 24 ASP CB C 41.079 0.000 1 172 162 24 ASP N N 118.146 0.024 1 173 163 25 TYR H H 7.885 0.004 1 174 163 25 TYR HA H 4.467 0.002 1 175 163 25 TYR HB2 H 2.977 0.002 2 176 163 25 TYR HB3 H 3.001 0.004 2 177 163 25 TYR HD1 H 7.088 0.005 3 178 163 25 TYR HD2 H 7.088 0.005 3 179 163 25 TYR HE1 H 6.768 0.003 3 180 163 25 TYR HE2 H 6.768 0.003 3 181 163 25 TYR C C 175.701 0.000 1 182 163 25 TYR CA C 58.396 0.019 1 183 163 25 TYR CB C 38.778 0.000 1 184 163 25 TYR N N 120.868 0.032 1 185 164 26 LYS H H 8.149 0.001 1 186 164 26 LYS C C 176.200 0.000 1 187 164 26 LYS CA C 55.662 0.005 1 188 164 26 LYS CB C 33.147 0.000 1 189 164 26 LYS N N 124.647 0.046 1 190 165 27 GLY H H 7.284 0.002 1 191 165 27 GLY CA C 44.647 0.000 1 192 165 27 GLY N N 108.819 0.041 1 193 166 28 PRO HA H 4.611 0.001 1 194 166 28 PRO HB2 H 1.708 0.000 2 195 166 28 PRO HB3 H 1.775 0.005 2 196 166 28 PRO HG3 H 1.978 0.002 2 197 166 28 PRO HD2 H 3.542 0.004 2 198 166 28 PRO HD3 H 3.812 0.002 2 199 166 28 PRO C C 176.848 0.000 1 200 166 28 PRO CA C 63.118 0.015 1 201 166 28 PRO CB C 32.185 0.000 1 202 167 29 ARG H H 8.452 0.011 1 203 167 29 ARG C C 176.351 0.000 1 204 167 29 ARG CA C 56.127 0.011 1 205 167 29 ARG CB C 30.827 0.000 1 206 167 29 ARG N N 121.635 0.053 1 207 168 30 LYS H H 8.332 0.001 1 208 168 30 LYS C C 176.377 0.000 1 209 168 30 LYS CA C 56.238 0.034 1 210 168 30 LYS CB C 33.178 0.000 1 211 168 30 LYS N N 123.184 0.028 1 212 169 31 ARG H H 8.411 0.001 1 213 169 31 ARG C C 176.242 0.000 1 214 169 31 ARG CA C 56.003 0.048 1 215 169 31 ARG CB C 31.153 0.000 1 216 169 31 ARG N N 123.190 0.060 1 217 170 32 LYS H H 8.416 0.002 1 218 170 32 LYS C C 176.414 0.000 1 219 170 32 LYS CA C 56.566 0.021 1 220 170 32 LYS CB C 33.148 0.000 1 221 170 32 LYS N N 123.726 0.020 1 222 171 33 ALA H H 8.419 0.010 1 223 171 33 ALA HB H 1.365 0.000 2 224 171 33 ALA C C 177.464 0.000 1 225 171 33 ALA CA C 52.733 0.007 1 226 171 33 ALA CB C 19.252 0.000 1 227 171 33 ALA N N 125.418 0.044 1 228 172 34 ASP H H 8.220 0.001 1 229 172 34 ASP HB2 H 2.645 0.000 2 230 172 34 ASP C C 175.790 0.000 1 231 172 34 ASP CA C 54.304 0.013 1 232 172 34 ASP CB C 41.142 0.000 1 233 172 34 ASP N N 119.344 0.034 1 234 173 35 ALA H H 8.135 0.001 1 235 173 35 ALA C C 176.767 0.000 1 236 173 35 ALA CA C 52.441 0.005 1 237 173 35 ALA CB C 19.464 0.000 1 238 173 35 ALA N N 124.256 0.036 1 239 174 36 SER H H 7.941 0.001 1 240 174 36 SER CA C 60.116 0.000 1 241 174 36 SER N N 121.119 0.028 1 stop_ save_