data_26803 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Recombinant human carcinoembryonic antigen related cell adhesion molecule 1 (hCEACAM1) N-terminal Igv domain ; _BMRB_accession_number 26803 _BMRB_flat_file_name bmr26803.str _Entry_type original _Submission_date 2016-05-18 _Accession_date 2016-05-18 _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 Prestegard James H. . 2 Zhuo You . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 83 "13C chemical shifts" 247 "15N chemical shifts" 83 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-10-26 update BMRB 'update entry citation' 2016-08-31 original author 'original release' stop_ _Original_release_date 2016-08-31 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Glycosylation Alters Dimerization Properties of a Cell-surface Signaling Protein, Carcinoembryonic Antigen-related Cell Adhesion Molecule 1 (CEACAM1) ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27471271 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhuo You . . 2 Yang Jeong-Yeh . . 3 Moremen Kelley W. . 4 Prestegard James H. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 291 _Journal_issue 38 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 20085 _Page_last 20095 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CEACAM1-Igv homodimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CEACAM1-Igv, chain 1' $CEACAM1-Igv 'CEACAM1-Igv, chain 2' $CEACAM1-Igv 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_CEACAM1-Igv _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CEACAM1-Igv _Molecular_mass 13371.78 _Mol_thiol_state 'not present' loop_ _Biological_function 'Cell adhesion' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 120 _Mol_residue_sequence ; MAQLTTESMPFNVAEGKEVL LLVHNLPQQLFGYSWYKGER VDGNRQIVGYAIGTQQATPG PANSGRETIYPNASLLIQNV TQNDTGFYTLQVIKSDLVNE EATGQFHVYAAALEHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 MET 2 0 ALA 3 1 GLN 4 2 LEU 5 3 THR 6 4 THR 7 5 GLU 8 6 SER 9 7 MET 10 8 PRO 11 9 PHE 12 10 ASN 13 11 VAL 14 12 ALA 15 13 GLU 16 14 GLY 17 15 LYS 18 16 GLU 19 17 VAL 20 18 LEU 21 19 LEU 22 20 LEU 23 21 VAL 24 22 HIS 25 23 ASN 26 24 LEU 27 25 PRO 28 26 GLN 29 27 GLN 30 28 LEU 31 29 PHE 32 30 GLY 33 31 TYR 34 32 SER 35 33 TRP 36 34 TYR 37 35 LYS 38 36 GLY 39 37 GLU 40 38 ARG 41 39 VAL 42 40 ASP 43 41 GLY 44 42 ASN 45 43 ARG 46 44 GLN 47 45 ILE 48 46 VAL 49 47 GLY 50 48 TYR 51 49 ALA 52 50 ILE 53 51 GLY 54 52 THR 55 53 GLN 56 54 GLN 57 55 ALA 58 56 THR 59 57 PRO 60 58 GLY 61 59 PRO 62 60 ALA 63 61 ASN 64 62 SER 65 63 GLY 66 64 ARG 67 65 GLU 68 66 THR 69 67 ILE 70 68 TYR 71 69 PRO 72 70 ASN 73 71 ALA 74 72 SER 75 73 LEU 76 74 LEU 77 75 ILE 78 76 GLN 79 77 ASN 80 78 VAL 81 79 THR 82 80 GLN 83 81 ASN 84 82 ASP 85 83 THR 86 84 GLY 87 85 PHE 88 86 TYR 89 87 THR 90 88 LEU 91 89 GLN 92 90 VAL 93 91 ILE 94 92 LYS 95 93 SER 96 94 ASP 97 95 LEU 98 96 VAL 99 97 ASN 100 98 GLU 101 99 GLU 102 100 ALA 103 101 THR 104 102 GLY 105 103 GLN 106 104 PHE 107 105 HIS 108 106 VAL 109 107 TYR 110 108 ALA 111 109 ALA 112 110 ALA 113 111 LEU 114 112 GLU 115 113 HIS 116 114 HIS 117 115 HIS 118 116 HIS 119 117 HIS 120 118 HIS 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 $CEACAM1-Igv human 9606 Eukaryota Metazoa Homo sapiens 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 $CEACAM1-Igv 'recombinant technology' . Escherichia coli . pET28b 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 $CEACAM1-Igv 200 uM '[U-98% 13C; U-98% 15N]' TRIS 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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_HCACO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _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 'ionic strength' 0.007 . M pH 7.4 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _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_ _Software_label $NMRPipe $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HCACO' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference _Mol_system_component_name 'CEACAM1-Igv, 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 1 3 GLN C C 175.901 0.054 . 2 1 3 GLN CA C 55.234 0.000 . 3 1 3 GLN CB C 30.730 0.000 . 4 2 4 LEU H H 8.674 0.031 . 5 2 4 LEU C C 176.102 0.000 . 6 2 4 LEU CA C 56.574 0.021 . 7 2 4 LEU CB C 43.454 0.021 . 8 2 4 LEU N N 128.073 0.100 . 9 3 5 THR H H 8.368 0.068 . 10 3 5 THR C C 171.852 0.000 . 11 3 5 THR CA C 60.983 0.007 . 12 3 5 THR CB C 72.370 0.009 . 13 3 5 THR N N 120.400 0.107 . 14 4 6 THR H H 8.617 0.018 . 15 4 6 THR C C 172.916 0.000 . 16 4 6 THR CA C 59.243 0.000 . 17 4 6 THR CB C 71.577 0.014 . 18 4 6 THR N N 114.444 0.075 . 19 5 7 GLU H H 8.679 0.033 . 20 5 7 GLU C C 174.050 0.069 . 21 5 7 GLU CA C 55.042 0.003 . 22 5 7 GLU CB C 34.176 0.005 . 23 5 7 GLU N N 124.301 0.043 . 24 6 8 SER H H 8.758 0.047 . 25 6 8 SER C C 173.462 0.058 . 26 6 8 SER CA C 57.642 0.006 . 27 6 8 SER CB C 64.295 0.024 . 28 6 8 SER N N 120.766 0.030 . 29 7 9 MET H H 9.260 0.000 . 30 7 9 MET C C 173.292 0.000 . 31 7 9 MET CA C 51.613 0.006 . 32 7 9 MET N N 124.343 0.041 . 33 8 10 PRO C C 173.123 0.031 . 34 8 10 PRO CA C 63.788 0.000 . 35 8 10 PRO CB C 34.243 0.000 . 36 9 11 PHE H H 7.864 0.017 . 37 9 11 PHE C C 174.512 0.000 . 38 9 11 PHE CA C 60.722 0.014 . 39 9 11 PHE CB C 40.391 0.012 . 40 9 11 PHE N N 114.623 0.072 . 41 10 12 ASN H H 7.648 0.125 . 42 10 12 ASN C C 173.642 0.000 . 43 10 12 ASN CA C 51.918 0.020 . 44 10 12 ASN CB C 40.382 0.011 . 45 10 12 ASN N N 114.267 0.064 . 46 11 13 VAL H H 9.286 0.015 . 47 11 13 VAL C C 172.291 0.000 . 48 11 13 VAL CA C 59.723 0.003 . 49 11 13 VAL CB C 35.343 0.013 . 50 11 13 VAL N N 125.819 0.069 . 51 12 14 ALA H H 8.080 0.135 . 52 12 14 ALA C C 176.944 0.000 . 53 12 14 ALA CA C 51.270 0.018 . 54 12 14 ALA CB C 18.879 0.018 . 55 12 14 ALA N N 130.575 0.106 . 56 13 15 GLU H H 7.784 0.011 . 57 13 15 GLU C C 176.569 0.000 . 58 13 15 GLU CA C 58.072 0.013 . 59 13 15 GLU CB C 30.189 0.010 . 60 13 15 GLU N N 119.123 0.016 . 61 14 16 GLY H H 9.194 0.000 . 62 14 16 GLY C C 175.124 0.000 . 63 14 16 GLY CA C 44.416 0.018 . 64 14 16 GLY N N 112.727 0.118 . 65 21 23 VAL C C 174.781 0.010 . 66 21 23 VAL CA C 61.785 0.000 . 67 21 23 VAL CB C 34.204 0.000 . 68 22 24 HIS H H 8.907 0.077 . 69 22 24 HIS C C 174.498 0.000 . 70 22 24 HIS CA C 54.164 0.014 . 71 22 24 HIS CB C 33.868 0.006 . 72 22 24 HIS N N 126.416 0.117 . 73 23 25 ASN H H 8.875 0.067 . 74 23 25 ASN C C 174.208 0.000 . 75 23 25 ASN CA C 53.881 0.022 . 76 23 25 ASN CB C 35.976 0.022 . 77 23 25 ASN N N 114.574 0.073 . 78 24 26 LEU H H 8.171 0.000 . 79 24 26 LEU C C 176.450 0.000 . 80 24 26 LEU CA C 54.301 0.027 . 81 24 26 LEU N N 119.260 0.049 . 82 26 28 GLN C C 175.581 0.007 . 83 26 28 GLN CA C 56.093 0.000 . 84 27 29 GLN H H 8.313 0.073 . 85 27 29 GLN C C 175.099 0.000 . 86 27 29 GLN CA C 56.231 0.005 . 87 27 29 GLN CB C 26.969 0.026 . 88 27 29 GLN N N 113.849 0.137 . 89 28 30 LEU H H 8.005 0.031 . 90 28 30 LEU C C 176.268 0.000 . 91 28 30 LEU CA C 55.211 0.000 . 92 28 30 LEU CB C 45.133 0.024 . 93 28 30 LEU N N 118.911 0.079 . 94 29 31 PHE H H 9.268 0.138 . 95 29 31 PHE C C 175.992 0.000 . 96 29 31 PHE CA C 59.192 0.000 . 97 29 31 PHE CB C 43.697 0.005 . 98 29 31 PHE N N 119.690 0.092 . 99 30 32 GLY H H 8.056 0.419 . 100 30 32 GLY C C 169.831 0.013 . 101 30 32 GLY CA C 45.873 0.021 . 102 30 32 GLY N N 105.234 0.166 . 103 31 33 TYR H H 8.811 0.099 . 104 31 33 TYR C C 174.952 0.000 . 105 31 33 TYR CA C 53.619 0.009 . 106 31 33 TYR CB C 43.726 0.016 . 107 31 33 TYR N N 115.992 0.084 . 108 32 34 SER H H 9.126 0.009 . 109 32 34 SER C C 172.221 0.002 . 110 32 34 SER CA C 57.715 0.007 . 111 32 34 SER N N 116.601 0.020 . 112 33 35 TRP H H 7.833 0.103 . 113 33 35 TRP C C 176.493 0.005 . 114 33 35 TRP CA C 56.276 0.001 . 115 33 35 TRP N N 119.255 0.133 . 116 34 36 TYR H H 10.314 0.044 . 117 34 36 TYR C C 174.939 0.018 . 118 34 36 TYR CA C 57.619 0.005 . 119 34 36 TYR N N 120.978 0.019 . 120 35 37 LYS H H 8.726 0.018 . 121 35 37 LYS C C 175.481 0.000 . 122 35 37 LYS CA C 57.065 0.007 . 123 35 37 LYS CB C 33.335 0.005 . 124 35 37 LYS N N 123.125 0.028 . 125 36 38 GLY H H 8.280 0.520 . 126 36 38 GLY C C 173.707 0.020 . 127 36 38 GLY CA C 44.825 0.018 . 128 36 38 GLY N N 116.139 0.027 . 129 37 39 GLU H H 8.831 0.007 . 130 37 39 GLU C C 173.692 0.000 . 131 37 39 GLU CA C 57.052 0.016 . 132 37 39 GLU CB C 30.652 0.002 . 133 37 39 GLU N N 116.192 0.081 . 134 38 40 ARG H H 7.434 0.033 . 135 38 40 ARG C C 175.206 0.000 . 136 38 40 ARG CA C 53.432 0.009 . 137 38 40 ARG CB C 33.939 0.008 . 138 38 40 ARG N N 115.148 0.048 . 139 39 41 VAL H H 8.512 0.000 . 140 39 41 VAL C C 176.879 0.000 . 141 39 41 VAL CA C 63.590 0.030 . 142 39 41 VAL N N 123.097 0.181 . 143 45 47 ILE C C 177.595 0.048 . 144 45 47 ILE CA C 64.125 0.000 . 145 46 48 VAL H H 7.605 0.005 . 146 46 48 VAL C C 172.186 0.002 . 147 46 48 VAL CA C 60.000 0.014 . 148 46 48 VAL N N 117.847 0.064 . 149 47 49 GLY H H 9.053 0.357 . 150 47 49 GLY C C 171.378 0.036 . 151 47 49 GLY CA C 45.768 0.004 . 152 47 49 GLY N N 117.468 0.090 . 153 48 50 TYR H H 9.514 0.142 . 154 48 50 TYR C C 172.431 0.000 . 155 48 50 TYR CA C 56.832 0.038 . 156 48 50 TYR CB C 45.606 0.005 . 157 48 50 TYR N N 126.688 0.064 . 158 49 51 ALA H H 7.380 0.054 . 159 49 51 ALA C C 175.933 0.000 . 160 49 51 ALA CA C 50.421 0.010 . 161 49 51 ALA CB C 19.331 0.005 . 162 49 51 ALA N N 130.821 0.145 . 163 50 52 ILE H H 7.119 0.151 . 164 50 52 ILE C C 179.059 0.000 . 165 50 52 ILE CA C 64.179 0.014 . 166 50 52 ILE CB C 38.444 0.008 . 167 50 52 ILE N N 123.042 0.052 . 168 51 53 GLY H H 9.299 0.286 . 169 51 53 GLY C C 175.232 0.011 . 170 51 53 GLY CA C 47.032 0.026 . 171 51 53 GLY N N 107.603 0.215 . 172 52 54 THR H H 6.727 0.070 . 173 52 54 THR C C 174.733 0.000 . 174 52 54 THR CA C 60.499 0.014 . 175 52 54 THR CB C 69.409 0.002 . 176 52 54 THR N N 105.838 0.144 . 177 53 55 GLN H H 7.545 0.130 . 178 53 55 GLN C C 174.249 2.194 . 179 53 55 GLN CA C 56.896 0.010 . 180 53 55 GLN CB C 28.200 0.005 . 181 53 55 GLN N N 117.996 0.033 . 182 54 56 GLN H H 6.921 0.065 . 183 54 56 GLN C C 174.663 0.000 . 184 54 56 GLN CA C 54.955 0.018 . 185 54 56 GLN CB C 31.730 0.003 . 186 54 56 GLN N N 115.997 0.049 . 187 55 57 ALA H H 9.063 0.108 . 188 55 57 ALA C C 176.878 0.000 . 189 55 57 ALA CA C 50.646 0.009 . 190 55 57 ALA CB C 20.388 0.032 . 191 55 57 ALA N N 132.254 0.131 . 192 56 58 THR H H 9.454 0.000 . 193 56 58 THR C C 171.775 0.000 . 194 56 58 THR CA C 60.205 0.015 . 195 56 58 THR N N 122.706 0.067 . 196 57 59 PRO CA C 63.371 0.001 . 197 57 59 PRO CB C 32.266 0.000 . 198 58 60 GLY H H 8.204 0.000 . 199 58 60 GLY CA C 44.637 0.006 . 200 58 60 GLY N N 109.389 0.177 . 201 59 61 PRO C C 177.251 0.027 . 202 59 61 PRO CA C 64.947 0.000 . 203 59 61 PRO CB C 32.676 0.000 . 204 60 62 ALA H H 8.112 0.109 . 205 60 62 ALA C C 176.459 0.000 . 206 60 62 ALA CA C 51.096 0.014 . 207 60 62 ALA CB C 18.604 0.006 . 208 60 62 ALA N N 116.146 0.090 . 209 61 63 ASN H H 7.719 0.000 . 210 61 63 ASN C C 175.119 0.000 . 211 61 63 ASN CA C 56.119 0.005 . 212 61 63 ASN N N 120.197 0.037 . 213 62 64 SER C C 175.553 0.003 . 214 62 64 SER CA C 58.680 0.000 . 215 62 64 SER CB C 66.453 0.000 . 216 63 65 GLY H H 8.589 0.211 . 217 63 65 GLY C C 174.373 0.013 . 218 63 65 GLY CA C 46.057 0.001 . 219 63 65 GLY N N 113.180 0.083 . 220 64 66 ARG H H 7.172 0.003 . 221 64 66 ARG C C 175.844 0.025 . 222 64 66 ARG CA C 55.954 0.004 . 223 64 66 ARG N N 117.450 0.074 . 224 65 67 GLU H H 8.192 0.040 . 225 65 67 GLU C C 176.699 0.000 . 226 65 67 GLU CA C 56.610 0.006 . 227 65 67 GLU CB C 29.159 0.009 . 228 65 67 GLU N N 120.765 0.048 . 229 66 68 THR H H 9.228 0.021 . 230 66 68 THR C C 171.277 0.000 . 231 66 68 THR CA C 61.885 0.018 . 232 66 68 THR CB C 72.078 0.006 . 233 66 68 THR N N 122.022 0.015 . 234 67 69 ILE H H 8.287 0.024 . 235 67 69 ILE C C 172.342 0.000 . 236 67 69 ILE CA C 57.198 0.004 . 237 67 69 ILE CB C 38.988 0.021 . 238 67 69 ILE N N 125.178 0.087 . 239 68 70 TYR H H 8.231 0.000 . 240 68 70 TYR C C 175.495 0.000 . 241 68 70 TYR CA C 56.438 0.004 . 242 68 70 TYR N N 125.769 0.070 . 243 69 71 PRO C C 176.276 0.057 . 244 69 71 PRO CA C 65.205 0.000 . 245 69 71 PRO CB C 31.667 0.000 . 246 70 72 ASN H H 7.286 0.011 . 247 70 72 ASN C C 174.495 0.000 . 248 70 72 ASN CA C 52.480 0.017 . 249 70 72 ASN CB C 36.871 0.017 . 250 70 72 ASN N N 116.392 0.111 . 251 71 73 ALA H H 7.998 0.041 . 252 71 73 ALA C C 174.585 0.000 . 253 71 73 ALA CA C 55.969 0.024 . 254 71 73 ALA CB C 16.202 0.009 . 255 71 73 ALA N N 114.156 0.079 . 256 72 74 SER H H 7.496 0.018 . 257 72 74 SER C C 171.434 0.000 . 258 72 74 SER CA C 59.776 0.008 . 259 72 74 SER CB C 64.460 0.008 . 260 72 74 SER N N 113.017 0.066 . 261 73 75 LEU H H 7.747 0.098 . 262 73 75 LEU C C 173.848 0.011 . 263 73 75 LEU CA C 52.694 0.007 . 264 73 75 LEU N N 121.967 0.090 . 265 74 76 LEU H H 9.007 0.114 . 266 74 76 LEU C C 175.918 0.000 . 267 74 76 LEU CA C 53.108 0.003 . 268 74 76 LEU CB C 45.763 0.024 . 269 74 76 LEU N N 129.479 0.161 . 270 75 77 ILE H H 8.737 0.006 . 271 75 77 ILE C C 174.942 0.000 . 272 75 77 ILE CA C 61.343 0.024 . 273 75 77 ILE CB C 39.024 0.009 . 274 75 77 ILE N N 126.118 0.112 . 275 76 78 GLN H H 7.811 0.078 . 276 76 78 GLN C C 173.671 0.000 . 277 76 78 GLN CA C 54.730 0.012 . 278 76 78 GLN CB C 32.324 0.011 . 279 76 78 GLN N N 122.530 0.023 . 280 77 79 ASN H H 8.169 0.097 . 281 77 79 ASN C C 175.565 0.000 . 282 77 79 ASN CA C 53.317 0.017 . 283 77 79 ASN CB C 37.255 0.015 . 284 77 79 ASN N N 116.690 0.028 . 285 78 80 VAL H H 7.951 0.030 . 286 78 80 VAL C C 177.079 0.000 . 287 78 80 VAL CA C 62.579 0.003 . 288 78 80 VAL CB C 33.286 0.011 . 289 78 80 VAL N N 111.547 0.096 . 290 79 81 THR H H 9.530 0.118 . 291 79 81 THR C C 176.082 0.000 . 292 79 81 THR CA C 59.510 0.008 . 293 79 81 THR N N 114.666 0.157 . 294 80 82 GLN H H 9.242 0.000 . 295 80 82 GLN C C 177.675 0.000 . 296 80 82 GLN CA C 59.920 0.004 . 297 80 82 GLN N N 120.590 0.019 . 298 82 84 ASP C C 175.609 0.002 . 299 82 84 ASP CA C 55.489 0.000 . 300 82 84 ASP CB C 41.490 0.000 . 301 83 85 THR H H 7.083 0.056 . 302 83 85 THR C C 173.118 0.000 . 303 83 85 THR CA C 64.249 0.004 . 304 83 85 THR CB C 70.365 0.005 . 305 83 85 THR N N 116.430 0.066 . 306 84 86 GLY H H 7.770 0.186 . 307 84 86 GLY C C 171.053 0.023 . 308 84 86 GLY CA C 44.515 0.005 . 309 84 86 GLY N N 113.916 0.076 . 310 85 87 PHE H H 7.886 0.029 . 311 85 87 PHE C C 176.012 0.000 . 312 85 87 PHE CA C 57.685 0.014 . 313 85 87 PHE CB C 41.895 0.015 . 314 85 87 PHE N N 116.334 0.040 . 315 86 88 TYR H H 9.017 0.026 . 316 86 88 TYR C C 175.023 0.000 . 317 86 88 TYR CA C 59.085 0.004 . 318 86 88 TYR CB C 43.640 0.007 . 319 86 88 TYR N N 120.636 0.018 . 320 87 89 THR H H 9.237 0.070 . 321 87 89 THR C C 171.000 0.001 . 322 87 89 THR CA C 63.231 0.007 . 323 87 89 THR N N 119.311 0.049 . 324 88 90 LEU H H 9.148 0.098 . 325 88 90 LEU C C 174.487 0.000 . 326 88 90 LEU CA C 52.682 0.040 . 327 88 90 LEU CB C 42.685 0.005 . 328 88 90 LEU N N 132.752 0.167 . 329 89 91 GLN H H 9.395 0.048 . 330 89 91 GLN C C 174.531 0.000 . 331 89 91 GLN CA C 54.057 0.022 . 332 89 91 GLN CB C 29.772 0.011 . 333 89 91 GLN N N 124.846 0.065 . 334 90 92 VAL H H 9.285 0.081 . 335 90 92 VAL C C 173.778 0.000 . 336 90 92 VAL CA C 61.009 0.010 . 337 90 92 VAL CB C 32.872 0.013 . 338 90 92 VAL N N 123.570 0.106 . 339 91 93 ILE H H 8.661 0.019 . 340 91 93 ILE C C 176.533 0.003 . 341 91 93 ILE CA C 58.669 0.013 . 342 91 93 ILE N N 126.288 0.141 . 343 92 94 LYS H H 8.394 0.033 . 344 92 94 LYS C C 178.298 0.000 . 345 92 94 LYS CA C 56.626 0.004 . 346 92 94 LYS CB C 33.905 0.017 . 347 92 94 LYS N N 128.364 0.122 . 348 93 95 SER H H 8.678 0.023 . 349 93 95 SER C C 173.023 0.000 . 350 93 95 SER CA C 61.622 0.000 . 351 93 95 SER CB C 62.935 0.010 . 352 93 95 SER N N 115.133 0.048 . 353 94 96 ASP H H 7.537 0.000 . 354 94 96 ASP C C 176.907 0.000 . 355 94 96 ASP CA C 52.718 0.002 . 356 94 96 ASP N N 116.216 0.047 . 357 99 101 GLU H H 8.255 0.078 . 358 99 101 GLU C C 175.936 0.018 . 359 99 101 GLU CA C 55.608 0.010 . 360 99 101 GLU N N 125.523 0.167 . 361 100 102 ALA H H 9.052 0.077 . 362 100 102 ALA C C 174.997 0.048 . 363 100 102 ALA CA C 52.067 0.003 . 364 100 102 ALA CB C 23.253 0.011 . 365 100 102 ALA N N 122.159 0.028 . 366 101 103 THR H H 8.707 0.018 . 367 101 103 THR C C 174.614 0.000 . 368 101 103 THR CA C 62.225 0.016 . 369 101 103 THR CB C 72.011 0.027 . 370 101 103 THR N N 117.024 0.036 . 371 102 104 GLY H H 9.702 0.149 . 372 102 104 GLY C C 171.774 0.018 . 373 102 104 GLY CA C 44.525 0.010 . 374 102 104 GLY N N 115.653 0.038 . 375 103 105 GLN H H 8.238 0.070 . 376 103 105 GLN C C 174.459 0.000 . 377 103 105 GLN CA C 54.704 0.004 . 378 103 105 GLN CB C 32.783 0.008 . 379 103 105 GLN N N 114.751 0.071 . 380 104 106 PHE H H 7.671 0.033 . 381 104 106 PHE C C 172.466 0.000 . 382 104 106 PHE CA C 57.250 0.004 . 383 104 106 PHE CB C 40.654 0.005 . 384 104 106 PHE N N 115.349 0.054 . 385 105 107 HIS H H 8.920 0.225 . 386 105 107 HIS C C 173.319 0.000 . 387 105 107 HIS CA C 55.665 0.019 . 388 105 107 HIS CB C 31.190 0.010 . 389 105 107 HIS N N 120.471 0.015 . 390 106 108 VAL H H 8.003 0.014 . 391 106 108 VAL C C 175.310 0.000 . 392 106 108 VAL CA C 60.183 0.048 . 393 106 108 VAL CB C 33.174 0.016 . 394 106 108 VAL N N 126.234 0.080 . 395 107 109 TYR H H 8.458 0.089 . 396 107 109 TYR C C 173.570 0.000 . 397 107 109 TYR CA C 54.747 0.009 . 398 107 109 TYR CB C 40.977 0.004 . 399 107 109 TYR N N 124.931 0.054 . 400 108 110 ALA H H 8.478 0.068 . 401 108 110 ALA C C 177.419 0.000 . 402 108 110 ALA CA C 52.006 0.012 . 403 108 110 ALA CB C 19.488 0.021 . 404 108 110 ALA N N 123.550 0.033 . 405 109 111 ALA H H 8.590 0.090 . 406 109 111 ALA C C 177.706 0.000 . 407 109 111 ALA CA C 53.124 0.012 . 408 109 111 ALA CB C 19.403 0.018 . 409 109 111 ALA N N 125.045 0.054 . 410 110 112 ALA H H 8.295 0.000 . 411 110 112 ALA C C 177.035 0.000 . 412 110 112 ALA CA C 52.725 0.027 . 413 110 112 ALA N N 122.240 0.023 . stop_ save_