data_11498 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone resonance assignment for the unique and SH3 domains of mouse lymphocyte specific kinase ; _BMRB_accession_number 11498 _BMRB_flat_file_name bmr11498.str _Entry_type original _Submission_date 2012-05-04 _Accession_date 2012-05-09 _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 Li Hua . . 2 Xu Chenqi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 102 "13C chemical shifts" 335 "15N chemical shifts" 102 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-09-05 original BMRB . stop_ _Original_release_date 2012-05-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Ionic CD3-Lck interaction regulates the initiation of T-cell receptor signaling ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28659468 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li Lunyi . . 2 Guo Xingdong . . 3 Shi Xiaoshan . . 4 Li Changting . . 5 Wu Wei . . 6 Yan Chengsong . . 7 Wang Haopeng . . 8 Li Hua . . 9 Xu Chenqi . . 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 114 _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 E5891 _Page_last E5899 _Year 2017 _Details . loop_ _Keyword SH3 'Src family' 'Unique domain' 'mouse Lck' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Unique and SH3 domains of mouse Lck' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Unique and SH3 domains of mouse Lck' $Unique_and_SH3_domains_of_mouse_Lck 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_Unique_and_SH3_domains_of_mouse_Lck _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Unique_and_SH3_domains_of_mouse_Lck _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 117 _Mol_residue_sequence ; GSSNPEDDWMENIDVCENCH YPIVPLDSKISLPIRNGSEV RDPLVTYEGSLPPASPLQDN LVIALHSYEPSHDGDLGFEK GEQLRILEQSGEWWKAQSLT TGQEGFIPFNFVAKANS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 ASN 5 PRO 6 GLU 7 ASP 8 ASP 9 TRP 10 MET 11 GLU 12 ASN 13 ILE 14 ASP 15 VAL 16 CYS 17 GLU 18 ASN 19 CYS 20 HIS 21 TYR 22 PRO 23 ILE 24 VAL 25 PRO 26 LEU 27 ASP 28 SER 29 LYS 30 ILE 31 SER 32 LEU 33 PRO 34 ILE 35 ARG 36 ASN 37 GLY 38 SER 39 GLU 40 VAL 41 ARG 42 ASP 43 PRO 44 LEU 45 VAL 46 THR 47 TYR 48 GLU 49 GLY 50 SER 51 LEU 52 PRO 53 PRO 54 ALA 55 SER 56 PRO 57 LEU 58 GLN 59 ASP 60 ASN 61 LEU 62 VAL 63 ILE 64 ALA 65 LEU 66 HIS 67 SER 68 TYR 69 GLU 70 PRO 71 SER 72 HIS 73 ASP 74 GLY 75 ASP 76 LEU 77 GLY 78 PHE 79 GLU 80 LYS 81 GLY 82 GLU 83 GLN 84 LEU 85 ARG 86 ILE 87 LEU 88 GLU 89 GLN 90 SER 91 GLY 92 GLU 93 TRP 94 TRP 95 LYS 96 ALA 97 GLN 98 SER 99 LEU 100 THR 101 THR 102 GLY 103 GLN 104 GLU 105 GLY 106 PHE 107 ILE 108 PRO 109 PHE 110 ASN 111 PHE 112 VAL 113 ALA 114 LYS 115 ALA 116 ASN 117 SER 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 $Unique_and_SH3_domains_of_mouse_Lck 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 $Unique_and_SH3_domains_of_mouse_Lck 'recombinant technology' 'E. coli' Escherichia coli . N/A 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 $Unique_and_SH3_domains_of_mouse_Lck 1 mM '[U-100% 13C; U-100% 15N]' H2O 90 % . D2O 10 % . 'sodium phosphate' 18 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 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_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_KUJIRA _Saveframe_category software _Name Kujira _Version . loop_ _Vendor _Address _Electronic_address 'Naohiro Kobayashi' . . 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_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_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _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' 18 . mM pH 7.0 . pH pressure 1 . atm temperature 300 . 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_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D HN(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 'Unique and SH3 domains of mouse Lck' _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 2 2 SER C C 173.649 0.300 1 2 3 3 SER H H 8.497 0.030 1 3 3 3 SER C C 172.708 0.300 1 4 3 3 SER CA C 58.551 0.300 1 5 3 3 SER CB C 63.708 0.300 1 6 3 3 SER N N 117.621 0.300 1 7 4 4 ASN H H 8.416 0.030 1 8 4 4 ASN C C 172.643 0.300 1 9 4 4 ASN CA C 51.151 0.300 1 10 4 4 ASN CB C 38.675 0.300 1 11 4 4 ASN N N 121.142 0.300 1 12 5 5 PRO C C 176.544 0.300 1 13 5 5 PRO CA C 64.249 0.300 1 14 5 5 PRO CB C 31.863 0.300 1 15 6 6 GLU H H 8.521 0.030 1 16 6 6 GLU C C 175.751 0.300 1 17 6 6 GLU CA C 57.307 0.300 1 18 6 6 GLU CB C 29.211 0.300 1 19 6 6 GLU N N 118.354 0.300 1 20 7 7 ASP H H 7.919 0.030 1 21 7 7 ASP C C 175.428 0.300 1 22 7 7 ASP CA C 54.851 0.300 1 23 7 7 ASP CB C 40.959 0.300 1 24 7 7 ASP N N 119.648 0.300 1 25 8 8 ASP H H 7.984 0.030 1 26 8 8 ASP C C 175.320 0.300 1 27 8 8 ASP CA C 54.949 0.300 1 28 8 8 ASP CB C 40.877 0.300 1 29 8 8 ASP N N 120.472 0.300 1 30 9 9 TRP H H 7.889 0.030 1 31 9 9 TRP C C 175.346 0.300 1 32 9 9 TRP CA C 57.733 0.300 1 33 9 9 TRP CB C 28.884 0.300 1 34 9 9 TRP N N 120.762 0.300 1 35 10 10 MET H H 7.698 0.030 1 36 10 10 MET C C 174.641 0.300 1 37 10 10 MET CA C 55.834 0.300 1 38 10 10 MET CB C 32.813 0.300 1 39 10 10 MET N N 121.689 0.300 1 40 11 11 GLU H H 7.988 0.030 1 41 11 11 GLU C C 173.059 0.300 1 42 11 11 GLU CA C 55.538 0.300 1 43 11 11 GLU CB C 29.907 0.300 1 44 11 11 GLU N N 120.838 0.300 1 45 12 12 ASN H H 8.047 0.030 1 46 12 12 ASN C C 173.945 0.300 1 47 12 12 ASN CA C 55.703 0.300 1 48 12 12 ASN CB C 38.544 0.300 1 49 12 12 ASN N N 122.534 0.300 1 50 13 13 ILE H H 7.987 0.030 1 51 13 13 ILE C C 174.697 0.300 1 52 13 13 ILE CA C 61.204 0.300 1 53 13 13 ILE CB C 38.790 0.300 1 54 13 13 ILE N N 120.887 0.300 1 55 14 14 ASP H H 8.383 0.030 1 56 14 14 ASP C C 175.256 0.300 1 57 14 14 ASP CA C 54.426 0.300 1 58 14 14 ASP CB C 41.204 0.300 1 59 14 14 ASP N N 124.109 0.300 1 60 15 15 VAL H H 8.043 0.030 1 61 15 15 VAL C C 175.202 0.300 1 62 15 15 VAL CA C 62.547 0.300 1 63 15 15 VAL CB C 32.445 0.300 1 64 15 15 VAL N N 120.153 0.300 1 65 16 16 CYS H H 8.386 0.030 1 66 16 16 CYS C C 173.670 0.300 1 67 16 16 CYS CA C 58.748 0.300 1 68 16 16 CYS CB C 27.901 0.300 1 69 16 16 CYS N N 122.561 0.300 1 70 17 17 GLU H H 8.484 0.030 1 71 17 17 GLU C C 175.167 0.300 1 72 17 17 GLU CA C 57.144 0.300 1 73 17 17 GLU CB C 30.071 0.300 1 74 17 17 GLU N N 123.265 0.300 1 75 18 18 ASN H H 8.417 0.030 1 76 18 18 ASN C C 173.931 0.300 1 77 18 18 ASN CA C 53.410 0.300 1 78 18 18 ASN CB C 38.707 0.300 1 79 18 18 ASN N N 119.283 0.300 1 80 19 19 CYS H H 8.140 0.030 1 81 19 19 CYS C C 172.907 0.300 1 82 19 19 CYS CA C 58.617 0.300 1 83 19 19 CYS CB C 27.624 0.300 1 84 19 19 CYS N N 119.009 0.300 1 85 20 20 HIS C C 174.992 0.300 1 86 20 20 HIS CA C 56.652 0.300 1 87 20 20 HIS CB C 30.062 0.300 1 88 21 21 TYR H H 8.304 0.030 1 89 21 21 TYR C C 173.916 0.300 1 90 21 21 TYR CA C 53.312 0.300 1 91 21 21 TYR CB C 38.839 0.300 1 92 21 21 TYR N N 119.479 0.300 1 93 22 22 PRO C C 175.406 0.300 1 94 22 22 PRO CA C 63.005 0.300 1 95 22 22 PRO CB C 31.945 0.300 1 96 23 23 ILE H H 8.220 0.030 1 97 23 23 ILE C C 175.277 0.300 1 98 23 23 ILE CA C 61.040 0.300 1 99 23 23 ILE CB C 38.544 0.300 1 100 23 23 ILE N N 121.569 0.300 1 101 24 24 VAL H H 8.233 0.030 1 102 24 24 VAL C C 175.357 0.300 1 103 24 24 VAL CA C 59.861 0.300 1 104 24 24 VAL CB C 32.617 0.300 1 105 24 24 VAL N N 126.572 0.300 1 106 25 25 PRO C C 175.878 0.300 1 107 25 25 PRO CA C 62.939 0.300 1 108 25 25 PRO CB C 32.190 0.300 1 109 26 26 LEU H H 8.355 0.030 1 110 26 26 LEU C C 176.278 0.300 1 111 26 26 LEU CA C 55.473 0.300 1 112 26 26 LEU CB C 42.391 0.300 1 113 26 26 LEU N N 122.827 0.300 1 114 27 27 ASP H H 8.327 0.030 1 115 27 27 ASP C C 175.273 0.300 1 116 27 27 ASP CA C 54.163 0.300 1 117 27 27 ASP CB C 41.204 0.300 1 118 27 27 ASP N N 120.865 0.300 1 119 28 28 SER H H 8.170 0.030 1 120 28 28 SER C C 173.484 0.300 1 121 28 28 SER CA C 58.813 0.300 1 122 28 28 SER CB C 63.807 0.300 1 123 28 28 SER N N 116.629 0.300 1 124 29 29 LYS C C 175.376 0.300 1 125 29 29 LYS CA C 56.325 0.300 1 126 29 29 LYS CB C 32.436 0.300 1 127 30 30 ILE H H 7.925 0.030 1 128 30 30 ILE C C 174.694 0.300 1 129 30 30 ILE CA C 60.909 0.300 1 130 30 30 ILE CB C 38.748 0.300 1 131 30 30 ILE N N 121.458 0.300 1 132 31 31 SER H H 8.274 0.030 1 133 31 31 SER C C 172.698 0.300 1 134 31 31 SER CA C 57.930 0.300 1 135 31 31 SER CB C 63.962 0.300 1 136 31 31 SER N N 120.555 0.300 1 137 32 32 LEU H H 8.339 0.030 1 138 32 32 LEU C C 174.132 0.300 1 139 32 32 LEU CA C 53.050 0.300 1 140 32 32 LEU CB C 41.868 0.300 1 141 32 32 LEU N N 125.506 0.300 1 142 33 33 PRO C C 175.828 0.300 1 143 33 33 PRO CA C 62.546 0.300 1 144 33 33 PRO CB C 31.863 0.300 1 145 34 34 ILE H H 8.370 0.030 1 146 34 34 ILE C C 175.541 0.300 1 147 34 34 ILE CA C 61.466 0.300 1 148 34 34 ILE CB C 38.462 0.300 1 149 34 34 ILE N N 121.863 0.300 1 150 35 35 ARG H H 8.465 0.030 1 151 35 35 ARG C C 174.755 0.300 1 152 35 35 ARG CA C 55.604 0.300 1 153 35 35 ARG CB C 30.767 0.300 1 154 35 35 ARG N N 126.032 0.300 1 155 36 36 ASN H H 8.627 0.030 1 156 36 36 ASN C C 174.757 0.300 1 157 36 36 ASN CA C 53.214 0.300 1 158 36 36 ASN CB C 38.953 0.300 1 159 36 36 ASN N N 121.275 0.300 1 160 37 37 GLY H H 8.571 0.030 1 161 37 37 GLY C C 173.320 0.300 1 162 37 37 GLY CA C 45.552 0.300 1 163 37 37 GLY N N 110.176 0.300 1 164 38 38 SER H H 8.224 0.030 1 165 38 38 SER C C 173.371 0.300 1 166 38 38 SER CA C 58.650 0.300 1 167 38 38 SER CB C 63.921 0.300 1 168 38 38 SER N N 115.622 0.300 1 169 39 39 GLU H H 8.547 0.030 1 170 39 39 GLU C C 175.200 0.300 1 171 39 39 GLU CA C 56.685 0.300 1 172 39 39 GLU CB C 29.907 0.300 1 173 39 39 GLU N N 122.799 0.300 1 174 40 40 VAL H H 8.129 0.030 1 175 40 40 VAL C C 174.877 0.300 1 176 40 40 VAL CA C 62.415 0.300 1 177 40 40 VAL CB C 32.445 0.300 1 178 40 40 VAL N N 121.944 0.300 1 179 41 41 ARG H H 8.385 0.030 1 180 41 41 ARG C C 174.504 0.300 1 181 41 41 ARG CA C 55.572 0.300 1 182 41 41 ARG CB C 31.176 0.300 1 183 41 41 ARG N N 125.746 0.300 1 184 42 42 ASP H H 8.396 0.030 1 185 42 42 ASP C C 173.964 0.300 1 186 42 42 ASP CA C 52.199 0.300 1 187 42 42 ASP CB C 41.213 0.300 1 188 42 42 ASP N N 123.955 0.300 1 189 43 43 PRO C C 175.845 0.300 1 190 43 43 PRO CA C 63.398 0.300 1 191 43 43 PRO CB C 31.863 0.300 1 192 44 44 LEU H H 8.250 0.030 1 193 44 44 LEU C C 176.423 0.300 1 194 44 44 LEU CA C 55.407 0.300 1 195 44 44 LEU CB C 42.160 0.300 1 196 44 44 LEU N N 121.749 0.300 1 197 45 45 VAL H H 7.819 0.030 1 198 45 45 VAL C C 174.762 0.300 1 199 45 45 VAL CA C 62.317 0.300 1 200 45 45 VAL CB C 32.691 0.300 1 201 45 45 VAL N N 120.907 0.300 1 202 46 46 THR H H 8.084 0.030 1 203 46 46 THR C C 172.889 0.300 1 204 46 46 THR CA C 61.695 0.300 1 205 46 46 THR CB C 69.938 0.300 1 206 46 46 THR N N 118.111 0.300 1 207 47 47 TYR H H 8.282 0.030 1 208 47 47 TYR C C 174.659 0.300 1 209 47 47 TYR CA C 57.831 0.300 1 210 47 47 TYR CB C 38.830 0.300 1 211 47 47 TYR N N 122.980 0.300 1 212 48 48 GLU H H 8.469 0.030 1 213 48 48 GLU C C 175.642 0.300 1 214 48 48 GLU CA C 56.914 0.300 1 215 48 48 GLU CB C 30.112 0.300 1 216 48 48 GLU N N 123.488 0.300 1 217 49 49 GLY H H 8.058 0.030 1 218 49 49 GLY C C 172.870 0.300 1 219 49 49 GLY CA C 45.191 0.300 1 220 49 49 GLY N N 109.948 0.300 1 221 50 50 SER H H 8.119 0.030 1 222 50 50 SER C C 172.983 0.300 1 223 50 50 SER CA C 58.322 0.300 1 224 50 50 SER CB C 64.167 0.300 1 225 50 50 SER N N 115.318 0.300 1 226 51 51 LEU H H 8.239 0.030 1 227 51 51 LEU C C 173.604 0.300 1 228 51 51 LEU CA C 53.116 0.300 1 229 51 51 LEU CB C 41.868 0.300 1 230 51 51 LEU N N 125.060 0.300 1 231 53 53 PRO C C 175.544 0.300 1 232 53 53 PRO CA C 63.005 0.300 1 233 53 53 PRO CB C 31.781 0.300 1 234 54 54 ALA H H 8.379 0.030 1 235 54 54 ALA C C 176.558 0.300 1 236 54 54 ALA CA C 52.231 0.300 1 237 54 54 ALA CB C 19.183 0.300 1 238 54 54 ALA N N 124.347 0.300 1 239 55 55 SER H H 8.265 0.030 1 240 55 55 SER C C 171.899 0.300 1 241 55 55 SER CA C 56.259 0.300 1 242 55 55 SER CB C 63.644 0.300 1 243 55 55 SER N N 116.407 0.300 1 244 56 56 PRO C C 175.993 0.300 1 245 56 56 PRO CA C 63.660 0.300 1 246 56 56 PRO CB C 32.109 0.300 1 247 57 57 LEU H H 8.385 0.030 1 248 57 57 LEU C C 176.389 0.300 1 249 57 57 LEU CA C 55.474 0.300 1 250 57 57 LEU CB C 42.014 0.300 1 251 57 57 LEU N N 120.551 0.300 1 252 58 58 GLN H H 8.213 0.030 1 253 58 58 GLN C C 174.443 0.300 1 254 58 58 GLN CA C 55.539 0.300 1 255 58 58 GLN CB C 29.662 0.300 1 256 58 58 GLN N N 120.524 0.300 1 257 59 59 ASP H H 8.339 0.030 1 258 59 59 ASP C C 174.522 0.300 1 259 59 59 ASP CA C 54.426 0.300 1 260 59 59 ASP CB C 41.204 0.300 1 261 59 59 ASP N N 121.702 0.300 1 262 60 60 ASN H H 8.488 0.030 1 263 60 60 ASN C C 172.517 0.300 1 264 60 60 ASN CA C 52.592 0.300 1 265 60 60 ASN CB C 37.971 0.300 1 266 60 60 ASN N N 119.899 0.300 1 267 61 61 LEU H H 7.918 0.030 1 268 61 61 LEU C C 176.688 0.300 1 269 61 61 LEU CA C 54.197 0.300 1 270 61 61 LEU CB C 43.701 0.300 1 271 61 61 LEU N N 121.511 0.300 1 272 62 62 VAL H H 9.056 0.030 1 273 62 62 VAL C C 172.421 0.300 1 274 62 62 VAL CA C 58.781 0.300 1 275 62 62 VAL CB C 36.333 0.300 1 276 62 62 VAL N N 116.236 0.300 1 277 63 63 ILE H H 8.949 0.030 1 278 63 63 ILE C C 174.503 0.300 1 279 63 63 ILE CA C 58.355 0.300 1 280 63 63 ILE CB C 41.245 0.300 1 281 63 63 ILE N N 118.468 0.300 1 282 64 64 ALA H H 8.554 0.030 1 283 64 64 ALA C C 178.213 0.300 1 284 64 64 ALA CA C 52.559 0.300 1 285 64 64 ALA CB C 20.943 0.300 1 286 64 64 ALA N N 126.361 0.300 1 287 65 65 LEU H H 9.477 0.030 1 288 65 65 LEU C C 174.286 0.300 1 289 65 65 LEU CA C 55.539 0.300 1 290 65 65 LEU CB C 43.210 0.300 1 291 65 65 LEU N N 127.012 0.300 1 292 66 66 HIS H H 7.450 0.030 1 293 66 66 HIS C C 172.153 0.300 1 294 66 66 HIS CA C 53.378 0.300 1 295 66 66 HIS CB C 34.205 0.300 1 296 66 66 HIS N N 112.776 0.300 1 297 67 67 SER H H 8.787 0.030 1 298 67 67 SER C C 172.047 0.300 1 299 67 67 SER CA C 58.650 0.300 1 300 67 67 SER CB C 64.004 0.300 1 301 67 67 SER N N 116.005 0.300 1 302 68 68 TYR H H 8.466 0.030 1 303 68 68 TYR C C 172.469 0.300 1 304 68 68 TYR CA C 57.340 0.300 1 305 68 68 TYR CB C 42.145 0.300 1 306 68 68 TYR N N 123.059 0.300 1 307 69 69 GLU H H 7.635 0.030 1 308 69 69 GLU C C 171.538 0.300 1 309 69 69 GLU CA C 51.937 0.300 1 310 69 69 GLU CB C 30.161 0.300 1 311 69 69 GLU N N 129.313 0.300 1 312 70 70 PRO C C 175.764 0.300 1 313 70 70 PRO CA C 63.332 0.300 1 314 70 70 PRO CB C 32.927 0.300 1 315 71 71 SER H H 8.574 0.030 1 316 71 71 SER C C 172.111 0.300 1 317 71 71 SER CA C 58.584 0.300 1 318 71 71 SER CB C 64.658 0.300 1 319 71 71 SER N N 116.261 0.300 1 320 72 72 HIS H H 7.739 0.030 1 321 72 72 HIS C C 173.542 0.300 1 322 72 72 HIS CA C 54.000 0.300 1 323 72 72 HIS CB C 30.603 0.300 1 324 72 72 HIS N N 119.166 0.300 1 325 73 73 ASP H H 8.723 0.030 1 326 73 73 ASP C C 176.198 0.300 1 327 73 73 ASP CA C 56.325 0.300 1 328 73 73 ASP CB C 40.427 0.300 1 329 73 73 ASP N N 124.094 0.300 1 330 74 74 GLY H H 8.983 0.030 1 331 74 74 GLY C C 174.052 0.300 1 332 74 74 GLY CA C 45.191 0.300 1 333 74 74 GLY N N 113.073 0.300 1 334 75 75 ASP H H 7.867 0.030 1 335 75 75 ASP C C 174.591 0.300 1 336 75 75 ASP CA C 54.425 0.300 1 337 75 75 ASP CB C 42.801 0.300 1 338 75 75 ASP N N 121.735 0.300 1 339 76 76 LEU H H 9.114 0.030 1 340 76 76 LEU C C 173.409 0.300 1 341 76 76 LEU CA C 54.000 0.300 1 342 76 76 LEU CB C 44.520 0.300 1 343 76 76 LEU N N 125.820 0.300 1 344 77 77 GLY H H 8.207 0.030 1 345 77 77 GLY C C 172.176 0.300 1 346 77 77 GLY CA C 44.569 0.300 1 347 77 77 GLY N N 109.582 0.300 1 348 78 78 PHE H H 7.879 0.030 1 349 78 78 PHE C C 172.935 0.300 1 350 78 78 PHE CA C 56.292 0.300 1 351 78 78 PHE CB C 40.099 0.300 1 352 78 78 PHE N N 113.535 0.300 1 353 79 79 GLU H H 8.983 0.030 1 354 79 79 GLU C C 174.708 0.300 1 355 79 79 GLU CA C 53.771 0.300 1 356 79 79 GLU CB C 32.699 0.300 1 357 79 79 GLU N N 119.749 0.300 1 358 80 80 LYS C C 176.159 0.300 1 359 80 80 LYS CA C 59.075 0.300 1 360 80 80 LYS CB C 32.518 0.300 1 361 81 81 GLY H H 8.838 0.030 1 362 81 81 GLY C C 172.183 0.300 1 363 81 81 GLY CA C 45.060 0.300 1 364 81 81 GLY N N 115.424 0.300 1 365 82 82 GLU H H 8.150 0.030 1 366 82 82 GLU C C 174.049 0.300 1 367 82 82 GLU CA C 57.864 0.300 1 368 82 82 GLU CB C 31.913 0.300 1 369 82 82 GLU N N 122.829 0.300 1 370 83 83 GLN H H 8.453 0.030 1 371 83 83 GLN C C 174.156 0.300 1 372 83 83 GLN CA C 55.047 0.300 1 373 83 83 GLN CB C 30.603 0.300 1 374 83 83 GLN N N 121.945 0.300 1 375 84 84 LEU H H 8.764 0.030 1 376 84 84 LEU C C 173.384 0.300 1 377 84 84 LEU CA C 53.410 0.300 1 378 84 84 LEU CB C 45.993 0.300 1 379 84 84 LEU N N 122.512 0.300 1 380 85 85 ARG H H 8.722 0.030 1 381 85 85 ARG C C 174.707 0.300 1 382 85 85 ARG CA C 54.032 0.300 1 383 85 85 ARG CB C 32.608 0.300 1 384 85 85 ARG N N 120.183 0.300 1 385 86 86 ILE H H 8.976 0.030 1 386 86 86 ILE C C 174.613 0.300 1 387 86 86 ILE CA C 58.846 0.300 1 388 86 86 ILE CB C 35.351 0.300 1 389 86 86 ILE N N 124.840 0.300 1 390 87 87 LEU H H 9.239 0.030 1 391 87 87 LEU C C 176.144 0.300 1 392 87 87 LEU CA C 55.539 0.300 1 393 87 87 LEU CB C 42.923 0.300 1 394 87 87 LEU N N 128.585 0.300 1 395 88 88 GLU H H 7.680 0.030 1 396 88 88 GLU C C 173.012 0.300 1 397 88 88 GLU CA C 56.325 0.300 1 398 88 88 GLU CB C 33.468 0.300 1 399 88 88 GLU N N 117.769 0.300 1 400 89 89 GLN H H 8.603 0.030 1 401 89 89 GLN C C 173.296 0.300 1 402 89 89 GLN CA C 53.509 0.300 1 403 89 89 GLN CB C 28.720 0.300 1 404 89 89 GLN N N 125.021 0.300 1 405 90 90 SER H H 8.203 0.030 1 406 90 90 SER C C 173.340 0.300 1 407 90 90 SER CA C 56.980 0.300 1 408 90 90 SER CB C 63.921 0.300 1 409 90 90 SER N N 118.117 0.300 1 410 91 91 GLY H H 8.515 0.030 1 411 91 91 GLY C C 173.005 0.300 1 412 91 91 GLY CA C 46.043 0.300 1 413 91 91 GLY N N 112.131 0.300 1 414 92 92 GLU H H 8.686 0.030 1 415 92 92 GLU C C 174.036 0.300 1 416 92 92 GLU CA C 56.849 0.300 1 417 92 92 GLU CB C 30.358 0.300 1 418 92 92 GLU N N 120.585 0.300 1 419 93 93 TRP H H 7.739 0.030 1 420 93 93 TRP C C 174.625 0.300 1 421 93 93 TRP CA C 55.539 0.300 1 422 93 93 TRP CB C 29.703 0.300 1 423 93 93 TRP N N 120.532 0.300 1 424 94 94 TRP H H 8.962 0.030 1 425 94 94 TRP C C 174.655 0.300 1 426 94 94 TRP CA C 54.000 0.300 1 427 94 94 TRP CB C 30.767 0.300 1 428 94 94 TRP N N 126.032 0.300 1 429 95 95 LYS H H 8.683 0.030 1 430 95 95 LYS C C 173.892 0.300 1 431 95 95 LYS CA C 56.260 0.300 1 432 95 95 LYS CB C 33.837 0.300 1 433 95 95 LYS N N 123.669 0.300 1 434 96 96 ALA H H 9.420 0.030 1 435 96 96 ALA C C 172.840 0.300 1 436 96 96 ALA CA C 50.398 0.300 1 437 96 96 ALA CB C 25.650 0.300 1 438 96 96 ALA N N 131.383 0.300 1 439 97 97 GLN H H 8.976 0.030 1 440 97 97 GLN C C 174.510 0.300 1 441 97 97 GLN CA C 53.279 0.300 1 442 97 97 GLN CB C 33.796 0.300 1 443 97 97 GLN N N 117.511 0.300 1 444 98 98 SER H H 8.757 0.030 1 445 98 98 SER C C 176.710 0.300 1 446 98 98 SER CA C 57.799 0.300 1 447 98 98 SER CB C 63.512 0.300 1 448 98 98 SER N N 119.104 0.300 1 449 99 99 LEU H H 8.892 0.030 1 450 99 99 LEU C C 177.067 0.300 1 451 99 99 LEU CA C 57.307 0.300 1 452 99 99 LEU CB C 41.040 0.300 1 453 99 99 LEU N N 130.901 0.300 1 454 100 100 THR H H 8.483 0.030 1 455 100 100 THR C C 175.472 0.300 1 456 100 100 THR CA C 64.740 0.300 1 457 100 100 THR CB C 69.284 0.300 1 458 100 100 THR N N 113.901 0.300 1 459 101 101 THR H H 8.147 0.030 1 460 101 101 THR C C 175.684 0.300 1 461 101 101 THR CA C 61.597 0.300 1 462 101 101 THR CB C 71.166 0.300 1 463 101 101 THR N N 108.517 0.300 1 464 102 102 GLY H H 7.640 0.030 1 465 102 102 GLY C C 172.786 0.300 1 466 102 102 GLY CA C 45.683 0.300 1 467 102 102 GLY N N 110.409 0.300 1 468 103 103 GLN H H 7.936 0.030 1 469 103 103 GLN C C 173.058 0.300 1 470 103 103 GLN CA C 56.456 0.300 1 471 103 103 GLN CB C 29.334 0.300 1 472 103 103 GLN N N 120.925 0.300 1 473 104 104 GLU H H 8.562 0.030 1 474 104 104 GLU C C 175.674 0.300 1 475 104 104 GLU CA C 53.771 0.300 1 476 104 104 GLU CB C 34.123 0.300 1 477 104 104 GLU N N 119.830 0.300 1 478 105 105 GLY H H 8.729 0.030 1 479 105 105 GLY C C 170.005 0.300 1 480 105 105 GLY CA C 45.584 0.300 1 481 105 105 GLY N N 107.423 0.300 1 482 106 106 PHE H H 8.740 0.030 1 483 106 106 PHE C C 175.589 0.300 1 484 106 106 PHE CA C 58.977 0.300 1 485 106 106 PHE CB C 41.532 0.300 1 486 106 106 PHE N N 119.244 0.300 1 487 107 107 ILE H H 9.589 0.030 1 488 107 107 ILE C C 171.250 0.300 1 489 107 107 ILE CA C 57.373 0.300 1 490 107 107 ILE CB C 40.967 0.300 1 491 107 107 ILE N N 112.952 0.300 1 492 108 108 PRO C C 178.522 0.300 1 493 108 108 PRO CA C 61.237 0.300 1 494 108 108 PRO CB C 30.062 0.300 1 495 109 109 PHE H H 7.621 0.030 1 496 109 109 PHE C C 172.647 0.300 1 497 109 109 PHE CA C 59.534 0.300 1 498 109 109 PHE CB C 35.147 0.300 1 499 109 109 PHE N N 123.613 0.300 1 500 110 110 ASN H H 7.347 0.030 1 501 110 110 ASN C C 174.495 0.300 1 502 110 110 ASN CA C 52.231 0.300 1 503 110 110 ASN CB C 35.228 0.300 1 504 110 110 ASN N N 113.688 0.300 1 505 111 111 PHE H H 7.650 0.030 1 506 111 111 PHE C C 173.493 0.300 1 507 111 111 PHE CA C 58.191 0.300 1 508 111 111 PHE CB C 39.403 0.300 1 509 111 111 PHE N N 119.997 0.300 1 510 112 112 VAL H H 7.007 0.030 1 511 112 112 VAL C C 172.591 0.300 1 512 112 112 VAL CA C 58.486 0.300 1 513 112 112 VAL CB C 35.719 0.300 1 514 112 112 VAL N N 108.813 0.300 1 515 113 113 ALA H H 8.584 0.030 1 516 113 113 ALA C C 175.151 0.300 1 517 113 113 ALA CA C 50.824 0.300 1 518 113 113 ALA CB C 22.989 0.300 1 519 113 113 ALA N N 121.636 0.300 1 520 114 114 LYS H H 8.658 0.030 1 521 114 114 LYS C C 175.428 0.300 1 522 114 114 LYS CA C 57.373 0.300 1 523 114 114 LYS CB C 32.772 0.300 1 524 114 114 LYS N N 120.616 0.300 1 525 115 115 ALA H H 8.404 0.030 1 526 115 115 ALA C C 176.046 0.300 1 527 115 115 ALA CA C 52.591 0.300 1 528 115 115 ALA CB C 19.346 0.300 1 529 115 115 ALA N N 126.258 0.300 1 530 116 116 ASN H H 8.498 0.030 1 531 116 116 ASN C C 173.197 0.300 1 532 116 116 ASN CA C 53.279 0.300 1 533 116 116 ASN CB C 38.994 0.300 1 534 116 116 ASN N N 118.119 0.300 1 535 117 117 SER H H 7.892 0.030 1 536 117 117 SER C C 177.590 0.300 1 537 117 117 SER CA C 60.254 0.300 1 538 117 117 SER CB C 64.708 0.300 1 539 117 117 SER N N 121.161 0.300 1 stop_ save_