data_26861 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Tunicate_crystallin_Ca2+form ; _BMRB_accession_number 26861 _BMRB_flat_file_name bmr26861.str _Entry_type original _Submission_date 2016-07-26 _Accession_date 2016-07-26 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details '10 mM CaCl2' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kozlyuk Natalia . . 2 Martin Rachel W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 79 "13C chemical shifts" 232 "15N chemical shifts" 77 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-02-16 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 26860 Tunicate_EDTA_noCa2+ stop_ _Original_release_date 2016-07-27 save_ ############################# # Citation for this entry # ############################# save_Citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Calcium Binding Dramatically Stabilizes an Ancestral Crystallin Fold in tunicate beta gamma crystallin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27992995 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kozlyuk Natalia . . 2 Sengupta Suvrajit . . 3 Bierma Jan . . 4 Martin Rachel W. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 55 _Journal_issue 50 _Journal_ISSN 1520-4995 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6961 _Page_last 6968 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name MS2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Tunicate beta gamma crystallin' $Tunicate 'Calcium ion' $entity_CA stop_ _System_molecular_weight 9057 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Tunicate _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Tunicate _Molecular_mass 9057 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 83 _Mol_residue_sequence ; GKIILFEDVEFGGKKLELET SVSDLNVHGFNDIVSSIIVE SGTWFVFDDEGFSGPSYKLT PGKYPNPGSWGGNDDELSSV KQQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 LYS 3 3 ILE 4 4 ILE 5 5 LEU 6 6 PHE 7 7 GLU 8 8 ASP 9 9 VAL 10 10 GLU 11 11 PHE 12 12 GLY 13 13 GLY 14 14 LYS 15 15 LYS 16 16 LEU 17 17 GLU 18 18 LEU 19 19 GLU 20 20 THR 21 21 SER 22 22 VAL 23 23 SER 24 24 ASP 25 25 LEU 26 26 ASN 27 27 VAL 28 28 HIS 29 29 GLY 30 30 PHE 31 31 ASN 32 32 ASP 33 33 ILE 34 34 VAL 35 35 SER 36 36 SER 37 37 ILE 38 38 ILE 39 39 VAL 40 40 GLU 41 41 SER 42 42 GLY 43 43 THR 44 44 TRP 45 45 PHE 46 46 VAL 47 47 PHE 48 48 ASP 49 49 ASP 50 50 GLU 51 51 GLY 52 52 PHE 53 53 SER 54 54 GLY 55 55 PRO 56 56 SER 57 57 TYR 58 58 LYS 59 59 LEU 60 60 THR 61 61 PRO 62 62 GLY 63 63 LYS 64 64 TYR 65 65 PRO 66 66 ASN 67 67 PRO 68 68 GLY 69 69 SER 70 70 TRP 71 71 GLY 72 72 GLY 73 73 ASN 74 74 ASP 75 75 ASP 76 76 GLU 77 77 LEU 78 78 SER 79 79 SER 80 80 VAL 81 81 LYS 82 82 GLN 83 83 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type NON-POLYMER _Name_common 'CALCIUM ION' _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Tunicate enterobacteria 562 Bacteria . Escherichia coli 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 $Tunicate 'recombinant technology' 'Ciona intestinalis' Escherichia coli . Pet28a(+) 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 $Tunicate 1.7 mM '[U-13C; U-15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' $entity_CA 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_CcpNmr_Entry_Completion_Interface _Saveframe_category software _Name CcpNmr_Entry_Completion_Interface _Version 2.1 loop_ _Vendor _Address _Electronic_address 'PDBe & CCPN' . http://www.ebi.ac.uk/pdbe/ stop_ loop_ _Task 'data deposition' stop_ _Details 'The PDBe & CCPN Entry Completion Interface' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC/HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_CBCA(CO)NH_(H[N[co[{CA|ca[C]}]]])_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'CBCA(CO)NH (H[N[co[{CA|ca[C]}]]])' _Sample_label $sample_1 save_ save_Expt_14_(H[N[ca[CO]]])_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'Expt_14 (H[N[ca[CO]]])' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_7 _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 'ionic strength' 0.01 . M pH 7.1 . 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 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC/HMQC' '3D HNCO' '3D HNCA' '3D HNCACB' 'CBCA(CO)NH (H[N[co[{CA|ca[C]}]]])' 'Expt_14 (H[N[ca[CO]]])' 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 'Tunicate beta gamma crystallin' _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 GLY C C 169.031 0.023 1 2 1 1 GLY CA C 43.545 0.088 1 3 2 2 LYS H H 8.388 0.007 1 4 2 2 LYS HA H 5.349 0.017 1 5 2 2 LYS C C 172.605 0.009 1 6 2 2 LYS CA C 56.593 0.056 1 7 2 2 LYS CB C 35.503 0.035 1 8 2 2 LYS N N 121.064 0.066 1 9 3 3 ILE H H 8.716 0.009 1 10 3 3 ILE HB H 0.876 0.02 1 11 3 3 ILE C C 170.223 0.012 1 12 3 3 ILE CA C 58.628 0.055 1 13 3 3 ILE CB C 41.060 0.102 1 14 3 3 ILE N N 129.175 0.049 1 15 4 4 ILE H H 9.141 0.006 1 16 4 4 ILE C C 173.889 0.004 1 17 4 4 ILE CA C 60.445 0.061 1 18 4 4 ILE CB C 39.765 0.079 1 19 4 4 ILE N N 126.003 0.046 1 20 5 5 LEU H H 8.702 0.007 1 21 5 5 LEU C C 175.099 0.008 1 22 5 5 LEU CA C 53.314 0.032 1 23 5 5 LEU CB C 42.979 0.011 1 24 5 5 LEU N N 125.559 0.057 1 25 6 6 PHE H H 8.836 0.006 1 26 6 6 PHE C C 176.947 0.01 1 27 6 6 PHE CA C 57.339 0.04 1 28 6 6 PHE CB C 40.802 0.026 1 29 6 6 PHE N N 117.087 0.049 1 30 7 7 GLU H H 9.263 0.005 1 31 7 7 GLU C C 175.319 0.007 1 32 7 7 GLU CA C 58.173 0.074 1 33 7 7 GLU CB C 32.482 0.021 1 34 7 7 GLU N N 122.658 0.04 1 35 8 8 ASP H H 8.403 0.006 1 36 8 8 ASP C C 176.817 0.004 1 37 8 8 ASP CA C 52.277 0.045 1 38 8 8 ASP CB C 42.960 0.063 1 39 8 8 ASP N N 117.456 0.048 1 40 9 9 VAL H H 8.405 0.009 1 41 9 9 VAL C C 175.265 0.061 1 42 9 9 VAL CA C 62.006 0.05 1 43 9 9 VAL CB C 32.980 0.042 1 44 9 9 VAL N N 113.318 0.066 1 45 10 10 GLU H H 9.292 0.011 1 46 10 10 GLU C C 174.945 0.08 1 47 10 10 GLU CA C 56.897 0.083 1 48 10 10 GLU CB C 26.080 0.049 1 49 10 10 GLU N N 114.250 0.062 1 50 11 11 PHE H H 7.774 0.005 1 51 11 11 PHE C C 175.701 0.013 1 52 11 11 PHE CA C 56.120 0.058 1 53 11 11 PHE CB C 34.973 0.016 1 54 11 11 PHE N N 113.172 0.06 1 55 12 12 GLY H H 6.631 0.01 1 56 12 12 GLY C C 173.133 0.013 1 57 12 12 GLY CA C 44.079 0.102 1 58 12 12 GLY N N 105.600 0.1 1 59 13 13 GLY H H 8.288 0.007 1 60 13 13 GLY C C 174.646 0.016 1 61 13 13 GLY CA C 45.217 0.077 1 62 13 13 GLY N N 105.657 0.051 1 63 14 14 LYS H H 8.926 0.007 1 64 14 14 LYS C C 174.194 0.02 1 65 14 14 LYS CA C 57.999 0.051 1 66 14 14 LYS CB C 33.802 0.054 1 67 14 14 LYS N N 120.867 0.051 1 68 15 15 LYS H H 8.178 0.004 1 69 15 15 LYS C C 174.820 0.031 1 70 15 15 LYS CA C 53.406 0.042 1 71 15 15 LYS CB C 37.025 0.053 1 72 15 15 LYS N N 117.438 0.064 1 73 16 16 LEU H H 8.507 0.006 1 74 16 16 LEU C C 173.809 0.017 1 75 16 16 LEU CA C 53.424 0.077 1 76 16 16 LEU CB C 43.527 0.057 1 77 16 16 LEU N N 125.526 0.07 1 78 17 17 GLU H H 8.457 0.004 1 79 17 17 GLU C C 175.185 0.009 1 80 17 17 GLU CA C 54.822 0.092 1 81 17 17 GLU CB C 31.000 0.071 1 82 17 17 GLU N N 126.304 0.05 1 83 18 18 LEU H H 9.001 0.008 1 84 18 18 LEU C C 175.696 0.056 1 85 18 18 LEU CA C 53.695 0.06 1 86 18 18 LEU CB C 46.078 0.031 1 87 18 18 LEU N N 123.021 0.064 1 88 19 19 GLU H H 8.795 0.005 1 89 19 19 GLU C C 175.528 0.061 1 90 19 19 GLU CA C 54.899 0.04 1 91 19 19 GLU CB C 32.311 0.063 1 92 19 19 GLU N N 117.386 0.043 1 93 20 20 THR H H 7.645 0.005 1 94 20 20 THR C C 171.728 0.008 1 95 20 20 THR CA C 59.249 0.043 1 96 20 20 THR CB C 71.347 0.075 1 97 20 20 THR N N 112.586 0.067 1 98 21 21 SER H H 7.972 0.005 1 99 21 21 SER C C 174.383 0.032 1 100 21 21 SER CA C 59.714 0.04 1 101 21 21 SER CB C 63.956 0.025 1 102 21 21 SER N N 114.534 0.091 1 103 22 22 VAL H H 9.627 0.006 1 104 22 22 VAL C C 174.660 0.005 1 105 22 22 VAL CA C 62.158 0.055 1 106 22 22 VAL CB C 36.144 0.005 1 107 22 22 VAL N N 123.117 0.066 1 108 23 23 SER H H 8.994 0.001 1 109 23 23 SER C C 173.537 0.009 1 110 23 23 SER CA C 60.359 0.028 1 111 23 23 SER CB C 63.162 0.059 1 112 23 23 SER N N 122.884 0.08 1 113 24 24 ASP H H 7.667 0.007 1 114 24 24 ASP C C 177.576 0.01 1 115 24 24 ASP CA C 53.385 0.061 1 116 24 24 ASP CB C 41.792 0.065 1 117 24 24 ASP N N 118.429 0.058 1 118 25 25 LEU H H 8.733 0.005 1 119 25 25 LEU C C 179.430 0.011 1 120 25 25 LEU CA C 57.431 0.043 1 121 25 25 LEU CB C 42.315 0.113 1 122 25 25 LEU N N 124.068 0.065 1 123 26 26 ASN H H 9.425 0.012 1 124 26 26 ASN C C 178.550 0.009 1 125 26 26 ASN CA C 56.914 0.081 1 126 26 26 ASN CB C 39.149 0.106 1 127 26 26 ASN N N 121.173 0.045 1 128 27 27 VAL H H 7.663 0.01 1 129 27 27 VAL C C 175.937 0.059 1 130 27 27 VAL CA C 64.930 0.051 1 131 27 27 VAL CB C 31.637 0.013 1 132 27 27 VAL N N 117.192 0.081 1 133 28 28 HIS H H 6.939 0.006 1 134 28 28 HIS C C 175.770 0.04 1 135 28 28 HIS CA C 55.042 0.018 1 136 28 28 HIS CB C 33.807 0.029 1 137 28 28 HIS N N 116.345 0.1 1 138 29 29 GLY H H 7.978 0.011 1 139 29 29 GLY C C 175.277 0.013 1 140 29 29 GLY CA C 47.196 0.077 1 141 29 29 GLY N N 109.226 0.091 1 142 30 30 PHE H H 7.715 0.011 1 143 30 30 PHE C C 175.222 0.034 1 144 30 30 PHE CA C 56.664 0.107 1 145 30 30 PHE CB C 44.130 0.035 1 146 30 30 PHE N N 120.918 0.049 1 147 31 31 ASN H H 8.715 0.008 1 148 31 31 ASN C C 173.553 0.037 1 149 31 31 ASN CA C 54.301 0.034 1 150 31 31 ASN CB C 40.396 0.038 1 151 31 31 ASN N N 121.191 0.056 1 152 32 32 ASP H H 7.896 0.01 1 153 32 32 ASP C C 173.427 0.007 1 154 32 32 ASP CA C 55.825 0.017 1 155 32 32 ASP CB C 38.769 0.009 1 156 32 32 ASP N N 123.453 0.055 1 157 33 33 ILE H H 8.487 0.008 1 158 33 33 ILE C C 177.975 0.022 1 159 33 33 ILE CA C 61.500 0.057 1 160 33 33 ILE CB C 43.471 0.05 1 161 33 33 ILE N N 105.893 0.093 1 162 34 34 VAL H H 8.941 0.008 1 163 34 34 VAL C C 177.114 0.047 1 164 34 34 VAL CA C 65.823 0.052 1 165 34 34 VAL CB C 31.955 0.066 1 166 34 34 VAL N N 126.758 0.047 1 167 35 35 SER H H 8.640 0.007 1 168 35 35 SER C C 171.352 0.01 1 169 35 35 SER CA C 58.543 0.077 1 170 35 35 SER CB C 66.661 0.063 1 171 35 35 SER N N 122.163 0.054 1 172 36 36 SER H H 8.101 0.008 1 173 36 36 SER C C 173.029 0.013 1 174 36 36 SER CA C 60.391 0.057 1 175 36 36 SER CB C 64.936 0.018 1 176 36 36 SER N N 109.071 0.076 1 177 37 37 ILE H H 9.261 0.008 1 178 37 37 ILE C C 175.317 0.011 1 179 37 37 ILE CA C 61.390 0.078 1 180 37 37 ILE CB C 45.750 0.054 1 181 37 37 ILE N N 117.951 0.059 1 182 38 38 ILE H H 9.687 0.007 1 183 38 38 ILE C C 175.092 0.014 1 184 38 38 ILE CA C 62.085 0.067 1 185 38 38 ILE CB C 42.328 0.042 1 186 38 38 ILE N N 126.086 0.033 1 187 39 39 VAL H H 9.148 0.007 1 188 39 39 VAL C C 176.346 0.032 1 189 39 39 VAL CA C 62.139 0.028 1 190 39 39 VAL CB C 32.032 0.251 1 191 39 39 VAL N N 127.191 0.04 1 192 40 40 GLU H H 8.316 0.007 1 193 40 40 GLU C C 176.458 0.016 1 194 40 40 GLU CA C 58.586 0.078 1 195 40 40 GLU CB C 31.455 0.053 1 196 40 40 GLU N N 129.284 0.042 1 197 41 41 SER H H 8.125 0.01 1 198 41 41 SER C C 174.010 0.023 1 199 41 41 SER CA C 57.915 0.035 1 200 41 41 SER CB C 64.115 0.015 1 201 41 41 SER N N 109.122 0.057 1 202 42 42 GLY H H 8.734 0.005 1 203 42 42 GLY C C 170.210 0.028 1 204 42 42 GLY CA C 44.368 0.063 1 205 42 42 GLY N N 111.875 0.013 1 206 43 43 THR H H 7.705 0.006 1 207 43 43 THR C C 173.372 0.013 1 208 43 43 THR CA C 62.214 0.078 1 209 43 43 THR CB C 69.898 0.051 1 210 43 43 THR N N 112.163 0.075 1 211 44 44 TRP H H 8.767 0.007 1 212 44 44 TRP C C 173.703 0.013 1 213 44 44 TRP CA C 55.364 0.068 1 214 44 44 TRP CB C 32.918 0.05 1 215 44 44 TRP N N 125.961 0.056 1 216 45 45 PHE H H 9.670 0.008 1 217 45 45 PHE C C 175.220 0.012 1 218 45 45 PHE CA C 56.260 0.06 1 219 45 45 PHE CB C 42.304 0.094 1 220 45 45 PHE N N 120.185 0.041 1 221 46 46 VAL H H 8.812 0.006 1 222 46 46 VAL C C 173.728 0.007 1 223 46 46 VAL CA C 58.800 0.081 1 224 46 46 VAL CB C 33.500 0.038 1 225 46 46 VAL N N 115.107 0.08 1 226 47 47 PHE H H 8.873 0.01 1 227 47 47 PHE C C 177.548 0.016 1 228 47 47 PHE CA C 56.523 0.077 1 229 47 47 PHE CB C 41.672 0.029 1 230 47 47 PHE N N 119.264 0.062 1 231 48 48 ASP H H 9.035 0.004 1 232 48 48 ASP C C 175.265 0.023 1 233 48 48 ASP CA C 56.031 0.093 1 234 48 48 ASP CB C 41.783 0.004 1 235 48 48 ASP N N 121.855 0.042 1 236 49 49 ASP H H 7.959 0.004 1 237 49 49 ASP C C 175.191 0.073 1 238 49 49 ASP CA C 52.687 0.027 1 239 49 49 ASP CB C 42.626 0.036 1 240 49 49 ASP N N 118.566 0.06 1 241 50 50 GLU H H 9.356 0.009 1 242 50 50 GLU C C 176.651 0.011 1 243 50 50 GLU CA C 57.533 0.017 1 244 50 50 GLU CB C 29.456 0.017 1 245 50 50 GLU N N 121.066 0.073 1 246 51 51 GLY H H 9.408 0.008 1 247 51 51 GLY C C 174.629 0.017 1 248 51 51 GLY CA C 46.436 0.074 1 249 51 51 GLY N N 108.166 0.079 1 250 52 52 PHE H H 7.692 0.007 1 251 52 52 PHE C C 174.177 0.008 1 252 52 52 PHE CA C 54.323 0.047 1 253 52 52 PHE CB C 35.638 0.077 1 254 52 52 PHE N N 114.173 0.084 1 255 53 53 SER H H 6.232 0.003 1 256 53 53 SER C C 172.247 0.021 1 257 53 53 SER CA C 56.361 0.015 1 258 53 53 SER CB C 66.077 0.064 1 259 53 53 SER N N 112.359 0.104 1 260 54 54 GLY H H 8.159 0.002 1 261 54 54 GLY C C 171.425 . 1 262 54 54 GLY CA C 44.854 0.029 1 263 54 54 GLY N N 106.977 0.09 1 264 55 55 PRO C C 174.026 0.009 1 265 55 55 PRO CA C 64.514 0.043 1 266 55 55 PRO CB C 32.015 0.017 1 267 56 56 SER H H 7.452 0.005 1 268 56 56 SER C C 173.283 0.005 1 269 56 56 SER CA C 54.852 0.06 1 270 56 56 SER CB C 67.765 0.092 1 271 56 56 SER N N 114.756 0.073 1 272 57 57 TYR H H 8.465 0.004 1 273 57 57 TYR C C 173.930 0.014 1 274 57 57 TYR CA C 55.827 0.052 1 275 57 57 TYR CB C 39.401 0.077 1 276 57 57 TYR N N 120.399 0.116 1 277 58 58 LYS H H 8.659 0.004 1 278 58 58 LYS C C 175.117 0.037 1 279 58 58 LYS CA C 55.889 0.034 1 280 58 58 LYS CB C 33.427 0.006 1 281 58 58 LYS N N 125.788 0.035 1 282 59 59 LEU H H 9.572 0.006 1 283 59 59 LEU C C 175.056 . 1 284 59 59 LEU CA C 54.279 0.038 1 285 59 59 LEU CB C 44.679 0.003 1 286 59 59 LEU N N 129.165 0.048 1 287 60 60 THR H H 7.335 0.004 1 288 60 60 THR C C 173.273 . 1 289 60 60 THR CA C 59.566 0.008 1 290 60 60 THR CB C 67.141 . 1 291 60 60 THR N N 111.583 0.076 1 292 61 61 PRO C C 176.399 0.009 1 293 61 61 PRO CA C 65.189 0.036 1 294 61 61 PRO CB C 31.421 0.046 1 295 62 62 GLY H H 8.976 0.004 1 296 62 62 GLY C C 170.692 0.013 1 297 62 62 GLY CA C 44.643 0.087 1 298 62 62 GLY N N 112.479 0.073 1 299 63 63 LYS H H 8.280 0.005 1 300 63 63 LYS C C 175.831 0.012 1 301 63 63 LYS CA C 56.454 0.083 1 302 63 63 LYS CB C 34.869 0.016 1 303 63 63 LYS N N 117.760 0.056 1 304 64 64 TYR H H 9.233 0.006 1 305 64 64 TYR C C 174.557 . 1 306 64 64 TYR CA C 55.663 0.184 1 307 64 64 TYR CB C 38.089 . 1 308 64 64 TYR N N 120.767 0.058 1 309 67 67 PRO C C 177.702 0.014 1 310 67 67 PRO CA C 63.530 0.025 1 311 67 67 PRO CB C 30.605 0.003 1 312 68 68 GLY H H 8.035 0.001 1 313 68 68 GLY C C 177.486 0.041 1 314 68 68 GLY CA C 46.607 0.078 1 315 68 68 GLY N N 104.868 0.111 1 316 69 69 SER H H 8.014 0.005 1 317 69 69 SER C C 175.466 0.059 1 318 69 69 SER CA C 61.712 0.067 1 319 69 69 SER CB C 63.895 0.049 1 320 69 69 SER N N 117.916 0.08 1 321 70 70 TRP H H 7.292 0.005 1 322 70 70 TRP C C 175.270 0.003 1 323 70 70 TRP CA C 56.785 0.026 1 324 70 70 TRP CB C 29.392 0.038 1 325 70 70 TRP N N 117.968 0.072 1 326 71 71 GLY H H 7.523 0.007 1 327 71 71 GLY C C 174.918 0.012 1 328 71 71 GLY CA C 45.908 0.059 1 329 71 71 GLY N N 109.886 0.068 1 330 72 72 GLY H H 6.747 0.007 1 331 72 72 GLY C C 172.024 0.009 1 332 72 72 GLY CA C 44.317 0.045 1 333 72 72 GLY N N 106.198 0.091 1 334 73 73 ASN H H 8.719 0.007 1 335 73 73 ASN C C 175.226 0.039 1 336 73 73 ASN CA C 52.147 0.05 1 337 73 73 ASN CB C 42.780 0.059 1 338 73 73 ASN N N 117.387 0.057 1 339 74 74 ASP H H 9.232 0.007 1 340 74 74 ASP C C 175.253 0.119 1 341 74 74 ASP CA C 53.630 0.036 1 342 74 74 ASP CB C 40.989 0.016 1 343 74 74 ASP N N 124.861 0.065 1 344 75 75 ASP H H 8.121 0.004 1 345 75 75 ASP C C 173.611 0.017 1 346 75 75 ASP CA C 55.801 0.045 1 347 75 75 ASP CB C 39.138 0.007 1 348 75 75 ASP N N 122.252 0.05 1 349 76 76 GLU H H 9.166 0.008 1 350 76 76 GLU C C 176.753 0.013 1 351 76 76 GLU CA C 54.147 0.064 1 352 76 76 GLU CB C 35.516 0.056 1 353 76 76 GLU N N 113.225 0.073 1 354 77 77 LEU H H 8.479 0.005 1 355 77 77 LEU C C 179.476 0.007 1 356 77 77 LEU CA C 58.354 0.021 1 357 77 77 LEU CB C 42.918 0.008 1 358 77 77 LEU N N 120.482 0.06 1 359 78 78 SER H H 9.569 0.006 1 360 78 78 SER C C 172.363 0.084 1 361 78 78 SER CA C 60.037 0.037 1 362 78 78 SER CB C 69.450 0.065 1 363 78 78 SER N N 115.550 0.073 1 364 79 79 SER H H 8.402 0.003 1 365 79 79 SER C C 173.502 0.051 1 366 79 79 SER CA C 60.089 0.095 1 367 79 79 SER CB C 65.697 0.042 1 368 79 79 SER N N 112.384 0.101 1 369 80 80 VAL H H 9.044 0.005 1 370 80 80 VAL C C 172.950 0.006 1 371 80 80 VAL CA C 61.450 0.022 1 372 80 80 VAL CB C 36.625 0.001 1 373 80 80 VAL N N 116.039 0.057 1 374 81 81 LYS H H 10.442 0.005 1 375 81 81 LYS C C 173.954 0.017 1 376 81 81 LYS CA C 54.776 0.04 1 377 81 81 LYS CB C 38.585 0.062 1 378 81 81 LYS N N 128.599 0.046 1 379 82 82 GLN H H 8.292 0.005 1 380 82 82 GLN C C 174.949 0.01 1 381 82 82 GLN CA C 55.739 0.029 1 382 82 82 GLN CB C 28.635 0.009 1 383 82 82 GLN N N 128.650 0.08 1 384 83 83 GLN H H 8.114 0.005 1 385 83 83 GLN C C 180.250 . 1 386 83 83 GLN CA C 58.453 0.02 1 387 83 83 GLN CB C 30.535 . 1 388 83 83 GLN N N 131.447 0.057 1 stop_ save_