data_27238 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for S-nitrosylated mouse galectin-2 ; _BMRB_accession_number 27238 _BMRB_flat_file_name bmr27238.str _Entry_type original _Submission_date 2017-08-29 _Accession_date 2017-08-29 _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 Sakakura Masayoshi . . 2 Tamura Mayumi . . 3 Takeuchi Tomoharu . . 4 Hatanaka Tomomi . . 5 Arata Yoichiro . . 6 Takahashi Hideo . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 122 "13C chemical shifts" 244 "15N chemical shifts" 122 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-03-28 update BMRB 'update entry citation' 2018-02-08 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27237 'Chemical Shift Assignments for mouse galectin-2' stop_ _Original_release_date 2017-08-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural mechanisms for the S-nitrosylation-derived protection of mouse galectin-2 from oxidation-induced inactivation revealed by NMR ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29392834 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sakakura Masayoshi . . 2 Tamura Mayumi . . 3 Fujii Norihiko . . 4 Takeuchi Tomoharu . . 5 Hatanaka Tomomi . . 6 Kishimoto Seishi . . 7 Arata Yoichiro . . 8 Takahashi Hideo . . stop_ _Journal_abbreviation 'FEBS J.' _Journal_volume 285 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1129 _Page_last 1145 _Year 2018 _Details . loop_ _Keyword galectin 'hydrogen-deuterium exchange' nitrosylation 'nuclear magnetic resonance' 'oxidative stress' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'NO-mGal-2 dimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'protomer, NO-mGal-2 chain 1' $NO-mGal-2 'protomer, NO-mGal-2 chain 2' $NO-mGal-2 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_NO-mGal-2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NO-mGal-2 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 130 _Mol_residue_sequence ; MSEKFEVKDLNMKPGMSLKI KGKIHNDVDRFLINLGQGKE TLNLHFNPRFDESTIVCNTS EGGRWGQEQRENHMCFSPGS EVKITITFQDKDFKVTLPDG HQLTFPNRLGHNQLHYLSMG GLQISSFKLE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 SER 3 3 GLU 4 4 LYS 5 5 PHE 6 6 GLU 7 7 VAL 8 8 LYS 9 9 ASP 10 10 LEU 11 11 ASN 12 12 MET 13 13 LYS 14 14 PRO 15 15 GLY 16 16 MET 17 17 SER 18 18 LEU 19 19 LYS 20 20 ILE 21 21 LYS 22 22 GLY 23 23 LYS 24 24 ILE 25 25 HIS 26 26 ASN 27 27 ASP 28 28 VAL 29 29 ASP 30 30 ARG 31 31 PHE 32 32 LEU 33 33 ILE 34 34 ASN 35 35 LEU 36 36 GLY 37 37 GLN 38 38 GLY 39 39 LYS 40 40 GLU 41 41 THR 42 42 LEU 43 43 ASN 44 44 LEU 45 45 HIS 46 46 PHE 47 47 ASN 48 48 PRO 49 49 ARG 50 50 PHE 51 51 ASP 52 52 GLU 53 53 SER 54 54 THR 55 55 ILE 56 56 VAL 57 57 CYS 58 58 ASN 59 59 THR 60 60 SER 61 61 GLU 62 62 GLY 63 63 GLY 64 64 ARG 65 65 TRP 66 66 GLY 67 67 GLN 68 68 GLU 69 69 GLN 70 70 ARG 71 71 GLU 72 72 ASN 73 73 HIS 74 74 MET 75 75 CYS 76 76 PHE 77 77 SER 78 78 PRO 79 79 GLY 80 80 SER 81 81 GLU 82 82 VAL 83 83 LYS 84 84 ILE 85 85 THR 86 86 ILE 87 87 THR 88 88 PHE 89 89 GLN 90 90 ASP 91 91 LYS 92 92 ASP 93 93 PHE 94 94 LYS 95 95 VAL 96 96 THR 97 97 LEU 98 98 PRO 99 99 ASP 100 100 GLY 101 101 HIS 102 102 GLN 103 103 LEU 104 104 THR 105 105 PHE 106 106 PRO 107 107 ASN 108 108 ARG 109 109 LEU 110 110 GLY 111 111 HIS 112 112 ASN 113 113 GLN 114 114 LEU 115 115 HIS 116 116 TYR 117 117 LEU 118 118 SER 119 119 MET 120 120 GLY 121 121 GLY 122 122 LEU 123 123 GLN 124 124 ILE 125 125 SER 126 126 SER 127 127 PHE 128 128 LYS 129 129 LEU 130 130 GLU 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 $NO-mGal-2 Mouse 10090 Eukaryota Metazoa Mus musculus 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 $NO-mGal-2 'recombinant technology' . Escherichia coli . pET21a 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 $NO-mGal-2 0.8 mM '[U-99% 13C; U-98% 15N]' MES 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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' stop_ _Details . save_ save_MddNMR _Saveframe_category software _Name MddNMR _Version . loop_ _Vendor _Address _Electronic_address Orekhov . . 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_ ############################# # 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_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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 6.5 . pH pressure 1 . atm temperature 303 . 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 cylindrical 'separate tube (no insert) not similar to the experimental sample tube' parallel 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct cylindrical 'separate tube (no insert) not similar to the experimental sample tube' parallel 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect cylindrical 'separate tube (no insert) not similar to the experimental sample tube' parallel 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 HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(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 'protomer, NO-mGal-2 chain 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 3 3 GLU CA C 56.64 0.438 1 2 3 3 GLU CB C 30.588 0.492 1 3 4 4 LYS H H 8.525 0.007 1 4 4 4 LYS CA C 56.189 0.438 1 5 4 4 LYS CB C 33.816 0.492 1 6 4 4 LYS N N 122.482 0.156 1 7 5 5 PHE H H 8.497 0.007 1 8 5 5 PHE CA C 57.887 0.438 1 9 5 5 PHE CB C 40.662 0.492 1 10 5 5 PHE N N 124.627 0.156 1 11 6 6 GLU H H 8.08 0.007 1 12 6 6 GLU CA C 55.406 0.438 1 13 6 6 GLU CB C 33.84 0.492 1 14 6 6 GLU N N 126.853 0.156 1 15 7 7 VAL H H 8.932 0.007 1 16 7 7 VAL CA C 61.842 0.438 1 17 7 7 VAL CB C 34.799 0.492 1 18 7 7 VAL N N 125.088 0.156 1 19 8 8 LYS H H 8.479 0.007 1 20 8 8 LYS CA C 55.779 0.438 1 21 8 8 LYS CB C 33.864 0.492 1 22 8 8 LYS N N 122.471 0.156 1 23 9 9 ASP H H 8.201 0.007 1 24 9 9 ASP CA C 53.456 0.438 1 25 9 9 ASP CB C 39.725 0.492 1 26 9 9 ASP N N 119.857 0.156 1 27 10 10 LEU H H 8.238 0.007 1 28 10 10 LEU CA C 56.838 0.438 1 29 10 10 LEU CB C 43.89 0.492 1 30 10 10 LEU N N 119.949 0.156 1 31 11 11 ASN CA C 53.442 0.438 1 32 11 11 ASN CB C 37.827 0.492 1 33 12 12 MET H H 8.003 0.007 1 34 12 12 MET CA C 56.358 0.438 1 35 12 12 MET CB C 34.363 0.492 1 36 12 12 MET N N 118.4 0.156 1 37 13 13 LYS H H 7.995 0.007 1 38 13 13 LYS CA C 54.227 0.438 1 39 13 13 LYS CB C 33.514 0.492 1 40 13 13 LYS N N 129.325 0.156 1 41 14 14 PRO CA C 63.779 0.438 1 42 14 14 PRO CB C 31.59 0.492 1 43 15 15 GLY H H 9.365 0.007 1 44 15 15 GLY CA C 44.493 0.438 1 45 15 15 GLY N N 112.604 0.156 1 46 16 16 MET H H 7.935 0.007 1 47 16 16 MET CA C 56.179 0.438 1 48 16 16 MET CB C 35.506 0.492 1 49 16 16 MET N N 119.333 0.156 1 50 17 17 SER H H 9.263 0.007 1 51 17 17 SER CA C 57.594 0.438 1 52 17 17 SER CB C 66.306 0.492 1 53 17 17 SER N N 114.072 0.156 1 54 18 18 LEU H H 9.346 0.007 1 55 18 18 LEU CA C 53.177 0.438 1 56 18 18 LEU CB C 44.656 0.492 1 57 18 18 LEU N N 125.766 0.156 1 58 19 19 LYS H H 9.209 0.007 1 59 19 19 LYS CA C 55.538 0.438 1 60 19 19 LYS CB C 33.557 0.492 1 61 19 19 LYS N N 126.494 0.156 1 62 20 20 ILE H H 8.938 0.007 1 63 20 20 ILE CA C 60.17 0.438 1 64 20 20 ILE CB C 42.208 0.492 1 65 20 20 ILE N N 124.57 0.156 1 66 21 21 LYS H H 8.733 0.007 1 67 21 21 LYS CA C 54.89 0.438 1 68 21 21 LYS CB C 35.743 0.492 1 69 21 21 LYS N N 126.755 0.156 1 70 22 22 GLY H H 8.544 0.007 1 71 22 22 GLY CA C 46.368 0.438 1 72 22 22 GLY N N 111.137 0.156 1 73 23 23 LYS H H 8.57 0.007 1 74 23 23 LYS CA C 54.83 0.438 1 75 23 23 LYS CB C 35.736 0.492 1 76 23 23 LYS N N 121.671 0.156 1 77 24 24 ILE H H 8.714 0.007 1 78 24 24 ILE CA C 61.888 0.438 1 79 24 24 ILE CB C 38.209 0.492 1 80 24 24 ILE N N 128.872 0.156 1 81 25 25 HIS H H 8.166 0.007 1 82 25 25 HIS CA C 57.092 0.438 1 83 25 25 HIS CB C 31.868 0.492 1 84 25 25 HIS N N 127.771 0.156 1 85 26 26 ASN H H 8.624 0.007 1 86 26 26 ASN CA C 55.68 0.438 1 87 26 26 ASN CB C 38.741 0.492 1 88 26 26 ASN N N 117.296 0.156 1 89 27 27 ASP H H 8.708 0.007 1 90 27 27 ASP CA C 53.55 0.438 1 91 27 27 ASP CB C 39.941 0.492 1 92 27 27 ASP N N 115.493 0.156 1 93 28 28 VAL H H 6.842 0.007 1 94 28 28 VAL CA C 59.995 0.438 1 95 28 28 VAL CB C 34.889 0.492 1 96 28 28 VAL N N 110.065 0.156 1 97 29 29 ASP H H 8.345 0.007 1 98 29 29 ASP CA C 53.488 0.438 1 99 29 29 ASP CB C 41.299 0.492 1 100 29 29 ASP N N 118.134 0.156 1 101 30 30 ARG H H 7.495 0.007 1 102 30 30 ARG CA C 54.552 0.438 1 103 30 30 ARG CB C 32.986 0.492 1 104 30 30 ARG N N 114.924 0.156 1 105 31 31 PHE H H 7.733 0.007 1 106 31 31 PHE CA C 56.269 0.438 1 107 31 31 PHE CB C 40.242 0.492 1 108 31 31 PHE N N 114.056 0.156 1 109 32 32 LEU H H 9.033 0.007 1 110 32 32 LEU CA C 54.474 0.438 1 111 32 32 LEU CB C 45.962 0.492 1 112 32 32 LEU N N 119.667 0.156 1 113 33 33 ILE H H 8.762 0.007 1 114 33 33 ILE CA C 62.082 0.438 1 115 33 33 ILE CB C 42.108 0.492 1 116 33 33 ILE N N 120.472 0.156 1 117 34 34 ASN H H 9.311 0.007 1 118 34 34 ASN CA C 50.977 0.438 1 119 34 34 ASN CB C 41.546 0.492 1 120 34 34 ASN N N 125.599 0.156 1 121 35 35 LEU H H 9.252 0.007 1 122 35 35 LEU CA C 52.595 0.438 1 123 35 35 LEU CB C 47.198 0.492 1 124 35 35 LEU N N 122.167 0.156 1 125 36 36 GLY H H 9.7 0.007 1 126 36 36 GLY CA C 48.698 0.438 1 127 36 36 GLY N N 109.686 0.156 1 128 37 37 GLN H H 8.885 0.007 1 129 37 37 GLN CA C 55.474 0.438 1 130 37 37 GLN CB C 29.919 0.492 1 131 37 37 GLN N N 123.268 0.156 1 132 38 38 GLY H H 7.753 0.007 1 133 38 38 GLY CA C 43.95 0.438 1 134 38 38 GLY N N 105.602 0.156 1 135 39 39 LYS H H 7.976 0.007 1 136 39 39 LYS CA C 59.826 0.438 1 137 39 39 LYS CB C 32.364 0.492 1 138 39 39 LYS N N 117.553 0.156 1 139 40 40 GLU H H 8.182 0.007 1 140 40 40 GLU CA C 56.403 0.438 1 141 40 40 GLU CB C 29.774 0.492 1 142 40 40 GLU N N 112.567 0.156 1 143 41 41 THR H H 7.1 0.007 1 144 41 41 THR CA C 61.062 0.438 1 145 41 41 THR CB C 70.898 0.492 1 146 41 41 THR N N 119.046 0.156 1 147 42 42 LEU H H 8.935 0.007 1 148 42 42 LEU CA C 53.601 0.438 1 149 42 42 LEU CB C 42.634 0.492 1 150 42 42 LEU N N 127.613 0.156 1 151 43 43 ASN H H 8.321 0.007 1 152 43 43 ASN CA C 56.275 0.438 1 153 43 43 ASN CB C 41.249 0.492 1 154 43 43 ASN N N 122.732 0.156 1 155 44 44 LEU H H 8.433 0.007 1 156 44 44 LEU CA C 56.088 0.438 1 157 44 44 LEU CB C 43.434 0.492 1 158 44 44 LEU N N 115.285 0.156 1 159 45 45 HIS H H 8.446 0.007 1 160 45 45 HIS CA C 55.221 0.438 1 161 45 45 HIS CB C 30.055 0.492 1 162 45 45 HIS N N 127.722 0.156 1 163 46 46 PHE H H 8.682 0.007 1 164 46 46 PHE CA C 56.461 0.438 1 165 46 46 PHE CB C 40.42 0.492 1 166 46 46 PHE N N 127.34 0.156 1 167 47 47 ASN H H 8.446 0.007 1 168 47 47 ASN CA C 49.781 0.438 1 169 47 47 ASN CB C 41.781 0.492 1 170 47 47 ASN N N 123.642 0.156 1 171 48 48 PRO CA C 63.226 0.438 1 172 48 48 PRO CB C 31.781 0.492 1 173 49 49 ARG H H 8.646 0.007 1 174 49 49 ARG CA C 54.883 0.438 1 175 49 49 ARG CB C 31.533 0.492 1 176 49 49 ARG N N 122.948 0.156 1 177 50 50 PHE H H 8.603 0.007 1 178 50 50 PHE CA C 58.847 0.438 1 179 50 50 PHE CB C 37.372 0.492 1 180 50 50 PHE N N 124.117 0.156 1 181 51 51 ASP H H 9.218 0.007 1 182 51 51 ASP CA C 56.112 0.438 1 183 51 51 ASP CB C 38.838 0.492 1 184 51 51 ASP N N 117.465 0.156 1 185 52 52 GLU H H 6.95 0.007 1 186 52 52 GLU CA C 55.822 0.438 1 187 52 52 GLU CB C 31.489 0.492 1 188 52 52 GLU N N 116.579 0.156 1 189 53 53 SER H H 7.631 0.007 1 190 53 53 SER CA C 58.822 0.438 1 191 53 53 SER CB C 61.561 0.492 1 192 53 53 SER N N 114.163 0.156 1 193 54 54 THR H H 7.603 0.007 1 194 54 54 THR CA C 61.002 0.438 1 195 54 54 THR CB C 70.39 0.492 1 196 54 54 THR N N 111.718 0.156 1 197 55 55 ILE H H 8.492 0.007 1 198 55 55 ILE CA C 61.285 0.438 1 199 55 55 ILE CB C 39.696 0.492 1 200 55 55 ILE N N 123.912 0.156 1 201 56 56 VAL H H 7.008 0.007 1 202 56 56 VAL CA C 61.553 0.438 1 203 56 56 VAL CB C 33.149 0.492 1 204 56 56 VAL N N 127 0.156 1 205 57 57 CYS H H 8.929 0.007 1 206 57 57 CYS CA C 52.639 0.438 1 207 57 57 CYS CB C 38.144 0.492 1 208 57 57 CYS N N 122.159 0.156 1 209 58 58 ASN H H 8.757 0.007 1 210 58 58 ASN CA C 51.374 0.438 1 211 58 58 ASN CB C 43.146 0.492 1 212 58 58 ASN N N 119.67 0.156 1 213 59 59 THR H H 9.724 0.007 1 214 59 59 THR CA C 59.95 0.438 1 215 59 59 THR CB C 73.223 0.492 1 216 59 59 THR N N 109.037 0.156 1 217 60 60 SER H H 8.333 0.007 1 218 60 60 SER CA C 56.628 0.438 1 219 60 60 SER CB C 65.402 0.492 1 220 60 60 SER N N 112.628 0.156 1 221 61 61 GLU H H 8.164 0.007 1 222 61 61 GLU CA C 55.606 0.438 1 223 61 61 GLU CB C 32.212 0.492 1 224 61 61 GLU N N 122.782 0.156 1 225 62 62 GLY H H 8.716 0.007 1 226 62 62 GLY CA C 47.274 0.438 1 227 62 62 GLY N N 117.226 0.156 1 228 63 63 GLY H H 8.485 0.007 1 229 63 63 GLY CA C 44.521 0.438 1 230 63 63 GLY N N 105.148 0.156 1 231 64 64 ARG H H 7.412 0.007 1 232 64 64 ARG CA C 54.718 0.438 1 233 64 64 ARG CB C 30.883 0.492 1 234 64 64 ARG N N 119.826 0.156 1 235 65 65 TRP H H 8.679 0.007 1 236 65 65 TRP HE1 H 9.928 0.007 1 237 65 65 TRP CA C 57.633 0.438 1 238 65 65 TRP CB C 30.788 0.492 1 239 65 65 TRP N N 128.255 0.156 1 240 65 65 TRP NE1 N 128.806 0.156 1 241 66 66 GLY H H 8.361 0.007 1 242 66 66 GLY CA C 44.545 0.438 1 243 66 66 GLY N N 109.68 0.156 1 244 67 67 GLN H H 8.458 0.007 1 245 67 67 GLN CA C 55.508 0.438 1 246 67 67 GLN CB C 28.975 0.492 1 247 67 67 GLN N N 121.211 0.156 1 248 68 68 GLU H H 8.985 0.007 1 249 68 68 GLU CA C 57.642 0.438 1 250 68 68 GLU CB C 30.773 0.492 1 251 68 68 GLU N N 128.067 0.156 1 252 69 69 GLN H H 9.316 0.007 1 253 69 69 GLN CA C 55.351 0.438 1 254 69 69 GLN CB C 32.878 0.492 1 255 69 69 GLN N N 125.062 0.156 1 256 70 70 ARG H H 8.864 0.007 1 257 70 70 ARG CA C 55.34 0.438 1 258 70 70 ARG CB C 32.333 0.492 1 259 70 70 ARG N N 124.721 0.156 1 260 71 71 GLU H H 8.943 0.007 1 261 71 71 GLU CA C 54.332 0.438 1 262 71 71 GLU CB C 31.353 0.492 1 263 71 71 GLU N N 124.061 0.156 1 264 72 72 ASN H H 9.044 0.007 1 265 72 72 ASN CA C 52.756 0.438 1 266 72 72 ASN CB C 36.927 0.492 1 267 72 72 ASN N N 126.697 0.156 1 268 73 73 HIS H H 7.827 0.007 1 269 73 73 HIS CA C 55.779 0.438 1 270 73 73 HIS CB C 29.568 0.492 1 271 73 73 HIS N N 122.417 0.156 1 272 74 74 MET H H 8.222 0.007 1 273 74 74 MET CA C 54.451 0.438 1 274 74 74 MET CB C 32.049 0.492 1 275 74 74 MET N N 121.801 0.156 1 276 75 75 CYS H H 6.088 0.007 1 277 75 75 CYS CA C 55.252 0.438 1 278 75 75 CYS CB C 35.752 0.492 1 279 75 75 CYS N N 119.524 0.156 1 280 76 76 PHE H H 7.125 0.007 1 281 76 76 PHE CA C 55.671 0.438 1 282 76 76 PHE CB C 42.02 0.492 1 283 76 76 PHE N N 116.424 0.156 1 284 77 77 SER H H 7.772 0.007 1 285 77 77 SER CA C 56.126 0.438 1 286 77 77 SER CB C 63.88 0.492 1 287 77 77 SER N N 113.451 0.156 1 288 78 78 PRO CA C 64.537 0.438 1 289 78 78 PRO CB C 31.471 0.492 1 290 79 79 GLY H H 7.054 0.007 1 291 79 79 GLY CA C 45.901 0.438 1 292 79 79 GLY N N 112.269 0.156 1 293 80 80 SER H H 7.622 0.007 1 294 80 80 SER CA C 59.003 0.438 1 295 80 80 SER CB C 64.995 0.492 1 296 80 80 SER N N 114.532 0.156 1 297 81 81 GLU H H 8.688 0.007 1 298 81 81 GLU CA C 56.674 0.438 1 299 81 81 GLU CB C 30.754 0.492 1 300 81 81 GLU N N 122.387 0.156 1 301 82 82 VAL H H 9.036 0.007 1 302 82 82 VAL CA C 60.227 0.438 1 303 82 82 VAL CB C 36.134 0.492 1 304 82 82 VAL N N 118.43 0.156 1 305 83 83 LYS H H 6.702 0.007 1 306 83 83 LYS CA C 55.63 0.438 1 307 83 83 LYS CB C 34.474 0.492 1 308 83 83 LYS N N 123.084 0.156 1 309 84 84 ILE H H 8.646 0.007 1 310 84 84 ILE CA C 59.599 0.438 1 311 84 84 ILE CB C 43.326 0.492 1 312 84 84 ILE N N 123.031 0.156 1 313 85 85 THR H H 7.862 0.007 1 314 85 85 THR CA C 61.201 0.438 1 315 85 85 THR CB C 71.085 0.492 1 316 85 85 THR N N 122.088 0.156 1 317 86 86 ILE H H 9.414 0.007 1 318 86 86 ILE CA C 60.994 0.438 1 319 86 86 ILE CB C 40.974 0.492 1 320 86 86 ILE N N 126.564 0.156 1 321 87 87 THR H H 9.653 0.007 1 322 87 87 THR CA C 62.136 0.438 1 323 87 87 THR CB C 70.491 0.492 1 324 87 87 THR N N 126.239 0.156 1 325 88 88 PHE H H 8.623 0.007 1 326 88 88 PHE CA C 54.114 0.438 1 327 88 88 PHE CB C 40.052 0.492 1 328 88 88 PHE N N 128.84 0.156 1 329 89 89 GLN H H 8.453 0.007 1 330 89 89 GLN CA C 54.416 0.438 1 331 89 89 GLN CB C 29.357 0.492 1 332 89 89 GLN N N 127.498 0.156 1 333 90 90 ASP H H 6.984 0.007 1 334 90 90 ASP CA C 58.4 0.438 1 335 90 90 ASP CB C 40.345 0.492 1 336 90 90 ASP N N 114.348 0.156 1 337 91 91 LYS H H 8.076 0.007 1 338 91 91 LYS CA C 56.631 0.438 1 339 91 91 LYS CB C 33.179 0.492 1 340 91 91 LYS N N 114.803 0.156 1 341 92 92 ASP H H 7.216 0.007 1 342 92 92 ASP CA C 53.215 0.438 1 343 92 92 ASP CB C 43.975 0.492 1 344 92 92 ASP N N 116.441 0.156 1 345 93 93 PHE H H 9.21 0.007 1 346 93 93 PHE CA C 57.151 0.438 1 347 93 93 PHE CB C 42.272 0.492 1 348 93 93 PHE N N 114.486 0.156 1 349 94 94 LYS H H 8.875 0.007 1 350 94 94 LYS CA C 54.232 0.438 1 351 94 94 LYS CB C 34.327 0.492 1 352 94 94 LYS N N 121.086 0.156 1 353 95 95 VAL H H 9.554 0.007 1 354 95 95 VAL CA C 60.973 0.438 1 355 95 95 VAL CB C 33.506 0.492 1 356 95 95 VAL N N 129.451 0.156 1 357 96 96 THR H H 9.436 0.007 1 358 96 96 THR CA C 62.835 0.438 1 359 96 96 THR CB C 69.444 0.492 1 360 96 96 THR N N 123.807 0.156 1 361 97 97 LEU H H 9.029 0.007 1 362 97 97 LEU CA C 53.571 0.438 1 363 97 97 LEU CB C 39.506 0.492 1 364 97 97 LEU N N 127.136 0.156 1 365 98 98 PRO CA C 65.864 0.438 1 366 98 98 PRO CB C 32.084 0.492 1 367 99 99 ASP H H 7.444 0.007 1 368 99 99 ASP CA C 52.946 0.438 1 369 99 99 ASP CB C 39.385 0.492 1 370 99 99 ASP N N 113.587 0.156 1 371 100 100 GLY H H 8.332 0.007 1 372 100 100 GLY CA C 44.803 0.438 1 373 100 100 GLY N N 109.018 0.156 1 374 101 101 HIS H H 7.979 0.007 1 375 101 101 HIS CA C 57.689 0.438 1 376 101 101 HIS CB C 31.461 0.492 1 377 101 101 HIS N N 122.289 0.156 1 378 102 102 GLN H H 7.691 0.007 1 379 102 102 GLN CA C 53.818 0.438 1 380 102 102 GLN CB C 31.986 0.492 1 381 102 102 GLN N N 123.897 0.156 1 382 103 103 LEU H H 8.958 0.007 1 383 103 103 LEU CA C 53.274 0.438 1 384 103 103 LEU CB C 44.688 0.492 1 385 103 103 LEU N N 121.625 0.156 1 386 104 104 THR H H 8.787 0.007 1 387 104 104 THR CA C 61.076 0.438 1 388 104 104 THR CB C 70.915 0.492 1 389 104 104 THR N N 117.208 0.156 1 390 105 105 PHE H H 8.938 0.007 1 391 105 105 PHE CA C 54.082 0.438 1 392 105 105 PHE CB C 43.466 0.492 1 393 105 105 PHE N N 127.033 0.156 1 394 106 106 PRO CA C 62.711 0.438 1 395 106 106 PRO CB C 32.222 0.492 1 396 107 107 ASN H H 8.409 0.007 1 397 107 107 ASN CA C 50.924 0.438 1 398 107 107 ASN CB C 35.739 0.492 1 399 107 107 ASN N N 118.445 0.156 1 400 108 108 ARG H H 7.933 0.007 1 401 108 108 ARG CA C 58.905 0.438 1 402 108 108 ARG CB C 31.51 0.492 1 403 108 108 ARG N N 123.143 0.156 1 404 109 109 LEU H H 8.92 0.007 1 405 109 109 LEU CA C 56.239 0.438 1 406 109 109 LEU CB C 41.203 0.492 1 407 109 109 LEU N N 115.006 0.156 1 408 110 110 GLY H H 7.066 0.007 1 409 110 110 GLY CA C 46.502 0.438 1 410 110 110 GLY N N 102.114 0.156 1 411 111 111 HIS H H 7.13 0.007 1 412 111 111 HIS CA C 59.468 0.438 1 413 111 111 HIS CB C 32.405 0.492 1 414 111 111 HIS N N 117.161 0.156 1 415 112 112 ASN H H 8.523 0.007 1 416 112 112 ASN CA C 52.424 0.438 1 417 112 112 ASN CB C 38.852 0.492 1 418 112 112 ASN N N 116.225 0.156 1 419 113 113 GLN H H 7.446 0.007 1 420 113 113 GLN CA C 55.31 0.438 1 421 113 113 GLN CB C 32.063 0.492 1 422 113 113 GLN N N 114.76 0.156 1 423 114 114 LEU H H 8.614 0.007 1 424 114 114 LEU CA C 54.025 0.438 1 425 114 114 LEU CB C 43.459 0.492 1 426 114 114 LEU N N 121.182 0.156 1 427 115 115 HIS H H 7.353 0.007 1 428 115 115 HIS CA C 56.602 0.438 1 429 115 115 HIS CB C 34.175 0.492 1 430 115 115 HIS N N 118.229 0.156 1 431 116 116 TYR H H 8.051 0.007 1 432 116 116 TYR CA C 56.783 0.438 1 433 116 116 TYR CB C 42.261 0.492 1 434 116 116 TYR N N 120.788 0.156 1 435 117 117 LEU H H 8.068 0.007 1 436 117 117 LEU CA C 52.419 0.438 1 437 117 117 LEU CB C 47.043 0.492 1 438 117 117 LEU N N 129.395 0.156 1 439 118 118 SER H H 9.07 0.007 1 440 118 118 SER CA C 56.563 0.438 1 441 118 118 SER CB C 66.478 0.492 1 442 118 118 SER N N 119.001 0.156 1 443 119 119 MET H H 8.576 0.007 1 444 119 119 MET CA C 54.775 0.438 1 445 119 119 MET CB C 38.354 0.492 1 446 119 119 MET N N 119.661 0.156 1 447 120 120 GLY H H 8.828 0.007 1 448 120 120 GLY CA C 45.178 0.438 1 449 120 120 GLY N N 109.201 0.156 1 450 121 121 GLY H H 8.962 0.007 1 451 121 121 GLY CA C 46.533 0.438 1 452 121 121 GLY N N 110.209 0.156 1 453 122 122 LEU H H 7.149 0.007 1 454 122 122 LEU CA C 53.066 0.438 1 455 122 122 LEU CB C 46.019 0.492 1 456 122 122 LEU N N 115.633 0.156 1 457 123 123 GLN H H 8.907 0.007 1 458 123 123 GLN CA C 54.358 0.438 1 459 123 123 GLN CB C 29.822 0.492 1 460 123 123 GLN N N 124.002 0.156 1 461 124 124 ILE H H 9.26 0.007 1 462 124 124 ILE CA C 60.663 0.438 1 463 124 124 ILE CB C 37.494 0.492 1 464 124 124 ILE N N 130.109 0.156 1 465 125 125 SER H H 9.209 0.007 1 466 125 125 SER CA C 59.097 0.438 1 467 125 125 SER CB C 63.865 0.492 1 468 125 125 SER N N 123.552 0.156 1 469 126 126 SER H H 8.019 0.007 1 470 126 126 SER CA C 58.273 0.438 1 471 126 126 SER CB C 64.929 0.492 1 472 126 126 SER N N 114.128 0.156 1 473 127 127 PHE H H 8.285 0.007 1 474 127 127 PHE CA C 56.504 0.438 1 475 127 127 PHE CB C 42.165 0.492 1 476 127 127 PHE N N 121.226 0.156 1 477 128 128 LYS H H 8.351 0.007 1 478 128 128 LYS CA C 55.046 0.438 1 479 128 128 LYS CB C 36.721 0.492 1 480 128 128 LYS N N 123.19 0.156 1 481 129 129 LEU H H 8.596 0.007 1 482 129 129 LEU CA C 53.931 0.438 1 483 129 129 LEU CB C 43.88 0.492 1 484 129 129 LEU N N 126.997 0.156 1 485 130 130 GLU H H 8.995 0.007 1 486 130 130 GLU CA C 57.599 0.438 1 487 130 130 GLU CB C 32.884 0.492 1 488 130 130 GLU N N 129.652 0.156 1 stop_ save_