data_27584 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 15N, 13C chemical shift assignments for the MAK33 CH2 antibody domain ; _BMRB_accession_number 27584 _BMRB_flat_file_name bmr27584.str _Entry_type original _Submission_date 2018-08-23 _Accession_date 2018-08-23 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'NMR data corresponding to publication with title "The role of C-terminal residues for the stability of a murine IgG CH2".' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Weber Benedikt . . 2 Berner Carolin . . 3 Feind Gina . . 4 Buchner Johannes . . 5 Brandl Matthias J. . 6 Pradhan Tejaswini . . 7 Reif Bernd . . 8 'Pulido Cendales' 'Maria Daniela' . . 9 Zacharias Martin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 66 "13C chemical shifts" 152 "15N chemical shifts" 66 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-01-04 update BMRB 'update entry citation' 2018-09-18 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27585 'MAK33 EV-CH2-SK antibody domain extended variant' stop_ _Original_release_date 2018-08-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; A single residue switch reveals principles of antibody domain integrity. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30228183 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Weber Benedikt . . 2 Brandl Matthias J. . 3 'Pulido Cendales' 'Maria Daniela' D. . 4 Berner Carolin . . 5 Pradhan Tejaswini . . 6 Feind 'Gina Maria' M. . 7 Zacharias Martin . . 8 Reif Bernd . . 9 Buchner Johannes . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 293 _Journal_issue 44 _Journal_ISSN 1083-351X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 17107 _Page_last 17118 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CH2 wild type' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CH2 wild type' $CH2 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_CH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CH2 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; SSVFIFPPKPKDVLTITLTP KVTCVVVDISKDDPEVQFSW FVDDVEVHTAQTQPREEQFN STFRSVSELPIMHQDWLNGK EFKCRVNSAAFPAPIEKTI ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 3 SER 2 4 SER 3 5 VAL 4 6 PHE 5 7 ILE 6 8 PHE 7 9 PRO 8 10 PRO 9 11 LYS 10 12 PRO 11 13 LYS 12 14 ASP 13 15 VAL 14 16 LEU 15 17 THR 16 18 ILE 17 19 THR 18 20 LEU 19 21 THR 20 22 PRO 21 23 LYS 22 24 VAL 23 25 THR 24 26 CYS 25 27 VAL 26 28 VAL 27 29 VAL 28 30 ASP 29 31 ILE 30 32 SER 31 33 LYS 32 34 ASP 33 35 ASP 34 36 PRO 35 37 GLU 36 38 VAL 37 39 GLN 38 40 PHE 39 41 SER 40 42 TRP 41 43 PHE 42 44 VAL 43 45 ASP 44 46 ASP 45 47 VAL 46 48 GLU 47 49 VAL 48 50 HIS 49 51 THR 50 52 ALA 51 53 GLN 52 54 THR 53 55 GLN 54 56 PRO 55 57 ARG 56 58 GLU 57 59 GLU 58 60 GLN 59 61 PHE 60 62 ASN 61 63 SER 62 64 THR 63 65 PHE 64 66 ARG 65 67 SER 66 68 VAL 67 69 SER 68 70 GLU 69 71 LEU 70 72 PRO 71 73 ILE 72 74 MET 73 75 HIS 74 76 GLN 75 77 ASP 76 78 TRP 77 79 LEU 78 80 ASN 79 81 GLY 80 82 LYS 81 83 GLU 82 84 PHE 83 85 LYS 84 86 CYS 85 87 ARG 86 88 VAL 87 89 ASN 88 90 SER 89 91 ALA 90 92 ALA 91 93 PHE 92 94 PRO 93 95 ALA 94 96 PRO 95 97 ILE 96 98 GLU 97 99 LYS 98 100 THR 99 101 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $CH2 Mouse 10090 Eukaryota Metazoa Mus musculus 'MAK33 CH2 domain "wild type"' 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 _Details $CH2 'recombinant technology' . Escherichia coli . pET28b 'Inclusion body purification' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; CH2 wt in 90%/10% H2O/D2O 13C/15N labeled in PBS pH 7.4 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $CH2 550 uM 300 800 '[U-98% 13C; U-98% 15N]' 'sodium phosphate' 9.1 mM . . 'natural abundance' 'potassium phosphate' 1.6 mM . . 'natural abundance' 'sodium chloride' 125 mM . . 'natural abundance' 'potassium chloride' 2.5 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CCPNMR_Analysis _Saveframe_category software _Name CCPNMR_Analysis _Version 2.4.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 4.0.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500_MHz _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_600_MHz _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_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details ; 90% H2O/10% D2O PBS pH 7.4 162 mM ionic strength before D2O addition ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 148 . mM pH 7.4 . 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 'Chemical shifts referenced to TMS' 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 TMS C 13 'methyl protons' ppm 0 external indirect . . . 0.2514502001 TMS H 1 'methyl protons' ppm 0 external direct . . . 1.0 TMS N 15 'methyl protons' ppm 0 external indirect . . . 0.101329120 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_CH2_wt _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CCPNMR_Analysis $TOPSPIN stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' 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 'CH2 wild type' _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 4 2 SER CA C 55.247 0.098 1 2 4 2 SER CB C 62.915 0.182 1 3 5 3 VAL H H 8.009 0.025 1 4 5 3 VAL CA C 58.058 0.181 1 5 5 3 VAL CB C 31.436 0.039 1 6 5 3 VAL N N 122.296 0.073 1 7 6 4 PHE H H 9.259 0.006 1 8 6 4 PHE CA C 53.446 0.011 1 9 6 4 PHE CB C 41.311 0.000 1 10 6 4 PHE N N 124.528 0.042 1 11 7 5 ILE CA C 55.842 0.146 1 12 7 5 ILE CB C 40.470 0.007 1 13 8 6 PHE H H 9.237 0.005 1 14 8 6 PHE CA C 51.709 0.093 1 15 8 6 PHE CB C 38.262 0.000 1 16 8 6 PHE N N 123.985 0.030 1 17 10 8 PRO CA C 59.719 0.078 1 18 10 8 PRO CB C 29.443 0.000 1 19 11 9 LYS H H 8.751 0.001 1 20 11 9 LYS CA C 54.555 0.003 1 21 11 9 LYS CB C 28.290 0.000 1 22 11 9 LYS N N 123.316 0.009 1 23 16 14 LEU CA C 50.470 0.118 1 24 17 15 THR H H 8.139 0.004 1 25 17 15 THR CA C 57.182 0.148 1 26 17 15 THR N N 112.498 0.021 1 27 18 16 ILE H H 9.087 0.002 1 28 18 16 ILE CA C 59.866 0.151 1 29 18 16 ILE CB C 39.093 0.000 1 30 18 16 ILE N N 129.361 0.062 1 31 20 18 LEU H H 7.725 0.010 1 32 20 18 LEU CA C 51.222 0.099 1 33 20 18 LEU CB C 39.503 0.184 1 34 20 18 LEU N N 123.603 0.064 1 35 21 19 THR H H 8.250 0.005 1 36 21 19 THR CA C 56.501 0.021 1 37 21 19 THR N N 115.579 0.052 1 38 22 20 PRO CA C 58.749 0.095 1 39 22 20 PRO CB C 28.756 0.022 1 40 23 21 LYS H H 8.075 0.007 1 41 23 21 LYS CA C 51.320 0.141 1 42 23 21 LYS CB C 32.811 0.143 1 43 23 21 LYS N N 117.755 0.030 1 44 24 22 VAL H H 8.115 0.014 1 45 24 22 VAL CA C 58.686 0.091 1 46 24 22 VAL CB C 29.695 0.000 1 47 24 22 VAL N N 122.587 0.140 1 48 25 23 THR H H 8.055 0.007 1 49 25 23 THR CA C 59.537 0.133 1 50 25 23 THR CB C 68.108 0.000 1 51 25 23 THR N N 120.903 0.015 1 52 26 24 CYS H H 9.777 0.005 1 53 26 24 CYS CA C 51.195 0.085 1 54 26 24 CYS CB C 41.869 0.152 1 55 26 24 CYS N N 127.997 0.022 1 56 27 25 VAL H H 9.436 0.004 1 57 27 25 VAL CA C 57.731 0.081 1 58 27 25 VAL CB C 33.309 0.000 1 59 27 25 VAL N N 124.492 0.040 1 60 29 27 VAL H H 8.841 0.000 1 61 29 27 VAL N N 117.535 0.000 1 62 33 31 LYS CA C 56.783 0.000 1 63 33 31 LYS CB C 29.645 0.000 1 64 34 32 ASP H H 8.004 0.004 1 65 34 32 ASP CA C 51.397 0.072 1 66 34 32 ASP CB C 38.177 0.000 1 67 34 32 ASP N N 114.881 0.146 1 68 35 33 ASP H H 7.485 0.004 1 69 35 33 ASP CA C 50.690 0.000 1 70 35 33 ASP N N 122.413 0.008 1 71 36 34 PRO CA C 59.180 0.022 1 72 36 34 PRO CB C 29.446 0.199 1 73 37 35 GLU H H 8.356 0.007 1 74 37 35 GLU CA C 54.216 0.117 1 75 37 35 GLU CB C 27.335 0.031 1 76 37 35 GLU N N 120.041 0.063 1 77 38 36 VAL H H 8.001 0.007 1 78 38 36 VAL CA C 57.856 0.092 1 79 38 36 VAL CB C 29.602 0.043 1 80 38 36 VAL N N 119.050 0.047 1 81 39 37 GLN H H 8.455 0.004 1 82 39 37 GLN CA C 51.761 0.024 1 83 39 37 GLN CB C 28.014 0.115 1 84 39 37 GLN N N 121.713 0.025 1 85 40 38 PHE H H 8.967 0.019 1 86 40 38 PHE CA C 55.113 0.091 1 87 40 38 PHE CB C 38.689 0.185 1 88 40 38 PHE N N 123.513 0.162 1 89 41 39 SER H H 9.299 0.005 1 90 41 39 SER CA C 54.877 0.109 1 91 41 39 SER CB C 62.284 0.265 1 92 41 39 SER N N 119.256 0.009 1 93 42 40 TRP H H 8.615 0.005 1 94 42 40 TRP CA C 53.232 0.096 1 95 42 40 TRP CB C 32.311 0.114 1 96 42 40 TRP N N 123.143 0.033 1 97 43 41 PHE H H 9.301 0.010 1 98 43 41 PHE CA C 52.950 0.106 1 99 43 41 PHE CB C 40.419 0.160 1 100 43 41 PHE N N 116.958 0.122 1 101 44 42 VAL H H 8.736 0.003 1 102 44 42 VAL CA C 58.445 0.184 1 103 44 42 VAL CB C 30.131 0.105 1 104 44 42 VAL N N 121.639 0.010 1 105 45 43 ASP H H 9.774 0.004 1 106 45 43 ASP CA C 53.702 0.187 1 107 45 43 ASP CB C 36.865 0.215 1 108 45 43 ASP N N 132.030 0.028 1 109 46 44 ASP H H 9.291 0.003 1 110 46 44 ASP CA C 54.165 0.079 1 111 46 44 ASP CB C 37.506 0.191 1 112 46 44 ASP N N 109.689 0.042 1 113 47 45 VAL H H 7.926 0.005 1 114 47 45 VAL CA C 59.625 0.066 1 115 47 45 VAL CB C 30.162 0.014 1 116 47 45 VAL N N 122.745 0.025 1 117 48 46 GLU H H 8.841 0.002 1 118 48 46 GLU CA C 54.362 0.045 1 119 48 46 GLU CB C 26.181 0.069 1 120 48 46 GLU N N 129.774 0.015 1 121 49 47 VAL H H 8.150 0.007 1 122 49 47 VAL CA C 56.836 0.007 1 123 49 47 VAL CB C 32.169 0.000 1 124 49 47 VAL N N 119.336 0.025 1 125 50 48 HIS H H 8.792 0.005 1 126 50 48 HIS CA C 54.574 0.169 1 127 50 48 HIS CB C 28.341 0.099 1 128 50 48 HIS N N 120.947 0.031 1 129 51 49 THR H H 7.050 0.005 1 130 51 49 THR CA C 58.335 0.114 1 131 51 49 THR CB C 65.150 0.264 1 132 51 49 THR N N 107.181 0.030 1 133 52 50 ALA H H 8.062 0.010 1 134 52 50 ALA CA C 50.409 0.136 1 135 52 50 ALA CB C 17.684 0.021 1 136 52 50 ALA N N 123.202 0.045 1 137 53 51 GLN H H 8.571 0.005 1 138 53 51 GLN CA C 51.757 0.091 1 139 53 51 GLN CB C 27.601 0.019 1 140 53 51 GLN N N 119.484 0.017 1 141 54 52 THR H H 9.011 0.004 1 142 54 52 THR CA C 59.532 0.105 1 143 54 52 THR CB C 67.613 0.117 1 144 54 52 THR N N 125.692 0.048 1 145 55 53 GLN H H 8.891 0.003 1 146 55 53 GLN CA C 50.804 0.026 1 147 55 53 GLN CB C 25.743 0.000 1 148 55 53 GLN N N 128.736 0.034 1 149 58 56 GLU CA C 51.937 0.097 1 150 58 56 GLU CB C 30.712 0.000 1 151 59 57 GLU H H 9.183 0.002 1 152 59 57 GLU CA C 54.804 0.079 1 153 59 57 GLU CB C 27.166 0.128 1 154 59 57 GLU N N 130.192 0.026 1 155 60 58 GLN H H 8.769 0.003 1 156 60 58 GLN CA C 51.133 0.049 1 157 60 58 GLN CB C 27.684 0.000 1 158 60 58 GLN N N 124.428 0.032 1 159 61 59 PHE CA C 56.513 0.023 1 160 61 59 PHE CB C 35.990 0.000 1 161 62 60 ASN H H 7.696 0.005 1 162 62 60 ASN CA C 49.604 0.064 1 163 62 60 ASN CB C 34.225 0.000 1 164 62 60 ASN N N 117.316 0.035 1 165 63 61 SER H H 8.121 0.010 1 166 63 61 SER CA C 57.821 0.118 1 167 63 61 SER CB C 58.760 0.303 1 168 63 61 SER N N 109.642 0.026 1 169 64 62 THR H H 6.942 0.003 1 170 64 62 THR CA C 58.162 0.169 1 171 64 62 THR N N 108.610 0.008 1 172 65 63 PHE H H 9.349 0.004 1 173 65 63 PHE CA C 54.465 0.138 1 174 65 63 PHE CB C 40.074 0.110 1 175 65 63 PHE N N 116.493 0.027 1 176 66 64 ARG H H 8.736 0.005 1 177 66 64 ARG CA C 51.284 0.081 1 178 66 64 ARG CB C 32.355 0.073 1 179 66 64 ARG N N 118.789 0.047 1 180 67 65 SER H H 9.213 0.004 1 181 67 65 SER CA C 56.921 0.053 1 182 67 65 SER CB C 64.217 0.555 1 183 67 65 SER N N 121.726 0.016 1 184 68 66 VAL H H 8.112 0.006 1 185 68 66 VAL CA C 58.548 0.199 1 186 68 66 VAL CB C 32.419 0.079 1 187 68 66 VAL N N 124.783 0.022 1 188 69 67 SER H H 8.783 0.005 1 189 69 67 SER CA C 53.750 0.012 1 190 69 67 SER CB C 60.258 0.460 1 191 69 67 SER N N 120.538 0.022 1 192 70 68 GLU H H 8.420 0.008 1 193 70 68 GLU CA C 51.270 0.052 1 194 70 68 GLU CB C 30.816 0.170 1 195 70 68 GLU N N 125.600 0.085 1 196 71 69 LEU H H 8.839 0.004 1 197 71 69 LEU CA C 47.921 0.018 1 198 71 69 LEU CB C 39.468 0.000 1 199 71 69 LEU N N 127.605 0.032 1 200 72 70 PRO CA C 60.185 0.154 1 201 72 70 PRO CB C 29.360 0.000 1 202 73 71 ILE H H 8.505 0.004 1 203 73 71 ILE CA C 57.579 0.069 1 204 73 71 ILE CB C 37.592 0.107 1 205 73 71 ILE N N 122.887 0.017 1 206 74 72 MET H H 8.436 0.006 1 207 74 72 MET CA C 51.123 0.008 1 208 74 72 MET CB C 30.345 0.000 1 209 74 72 MET N N 124.264 0.032 1 210 80 78 ASN H H 7.979 0.006 1 211 80 78 ASN CA C 50.206 0.046 1 212 80 78 ASN CB C 35.832 0.000 1 213 80 78 ASN N N 114.498 0.096 1 214 81 79 GLY H H 7.664 0.006 1 215 81 79 GLY CA C 44.294 0.006 1 216 81 79 GLY N N 108.712 0.090 1 217 83 81 GLU CA C 52.918 0.059 1 218 83 81 GLU CB C 29.185 0.000 1 219 84 82 PHE H H 9.143 0.007 1 220 84 82 PHE CA C 55.054 0.066 1 221 84 82 PHE CB C 38.216 0.000 1 222 84 82 PHE N N 128.231 0.021 1 223 85 83 LYS H H 9.276 0.004 1 224 85 83 LYS CA C 51.726 0.127 1 225 85 83 LYS CB C 34.180 0.068 1 226 85 83 LYS N N 123.379 0.024 1 227 86 84 CYS H H 8.767 0.005 1 228 86 84 CYS CA C 49.771 0.071 1 229 86 84 CYS CB C 41.305 0.185 1 230 86 84 CYS N N 125.010 0.031 1 231 87 85 ARG H H 9.210 0.004 1 232 87 85 ARG CA C 51.126 0.075 1 233 87 85 ARG CB C 30.952 0.000 1 234 87 85 ARG N N 127.324 0.012 1 235 88 86 VAL CA C 57.347 0.005 1 236 88 86 VAL CB C 31.182 0.000 1 237 89 87 ASN H H 8.350 0.006 1 238 89 87 ASN CA C 48.082 0.086 1 239 89 87 ASN CB C 39.711 0.182 1 240 89 87 ASN N N 121.631 0.026 1 241 90 88 SER H H 7.727 0.006 1 242 90 88 SER CA C 53.959 0.084 1 243 90 88 SER CB C 61.563 0.014 1 244 90 88 SER N N 114.276 0.046 1 245 91 89 ALA H H 8.954 0.010 1 246 91 89 ALA CA C 51.463 0.086 1 247 91 89 ALA CB C 15.542 0.000 1 248 91 89 ALA N N 126.998 0.008 1 249 92 90 ALA H H 7.914 0.019 1 250 92 90 ALA CA C 49.401 0.031 1 251 92 90 ALA CB C 16.741 0.094 1 252 92 90 ALA N N 117.227 0.066 1 253 93 91 PHE H H 7.484 0.005 1 254 93 91 PHE CA C 50.101 0.083 1 255 93 91 PHE CB C 34.738 0.000 1 256 93 91 PHE N N 119.844 0.017 1 257 94 92 PRO CA C 61.469 0.100 1 258 94 92 PRO CB C 29.052 0.000 1 259 95 93 ALA H H 7.314 0.003 1 260 95 93 ALA CA C 47.447 0.036 1 261 95 93 ALA CB C 17.029 0.000 1 262 95 93 ALA N N 118.157 0.033 1 263 96 94 PRO CA C 60.089 0.297 1 264 96 94 PRO CB C 29.109 0.151 1 265 97 95 ILE H H 8.123 0.002 1 266 97 95 ILE CA C 58.474 0.141 1 267 97 95 ILE CB C 36.050 0.027 1 268 97 95 ILE N N 121.080 0.027 1 269 98 96 GLU H H 8.399 0.008 1 270 98 96 GLU CA C 53.654 0.132 1 271 98 96 GLU CB C 27.576 0.082 1 272 98 96 GLU N N 125.099 0.177 1 273 99 97 LYS H H 8.303 0.003 1 274 99 97 LYS CA C 53.467 0.067 1 275 99 97 LYS CB C 30.440 0.147 1 276 99 97 LYS N N 123.206 0.042 1 277 100 98 THR H H 8.238 0.002 1 278 100 98 THR CA C 59.228 0.061 1 279 100 98 THR CB C 67.277 0.000 1 280 100 98 THR N N 117.000 0.028 1 281 101 99 ILE H H 7.697 0.004 1 282 101 99 ILE CA C 60.105 0.126 1 283 101 99 ILE CB C 36.668 0.000 1 284 101 99 ILE N N 127.368 0.024 1 stop_ save_