data_19443 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N Backbone Assignment of the EC-1 Domain of Human E-Cadherin ; _BMRB_accession_number 19443 _BMRB_flat_file_name bmr19443.str _Entry_type original _Submission_date 2013-08-20 _Accession_date 2013-08-20 _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 Prasasty Vivitri D. . 2 Krause Mary E. . 3 Siahaan Teruna J. . 4 Laurence Jennifer . . 5 Tambunan Usman S. . 6 Anbanandam Asokan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 117 "13C chemical shifts" 310 "15N chemical shifts" 117 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-02-28 update BMRB 'update entry citation' 2014-05-05 update BMRB 'update entry citation' 2013-09-19 original author 'original release' stop_ _Original_release_date 2013-08-21 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; (1)H, (13)C and (15)N backbone assignment of the EC-1 domain of human E-cadherin. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24510398 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Prasasty Vivitri D. . 2 Krause Mary E. . 3 Tambunan Usman S.F. . 4 Anbanandam Asokan . . 5 Laurence Jennifer S. . 6 Siahaan Teruna J. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 9 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 31 _Page_last 35 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name EC1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label EC1 $entity_1 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common EC1 _Molecular_mass . _Mol_thiol_state 'free disulfide and other bound' loop_ _Biological_function 'calcium-dependent cell-cell adhesion' 'trans-membrane, and extracellular (EC) protein' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 138 _Mol_residue_sequence ; DWVIPPISCPENEKGPFPKN LVQIKSNKDKEGKVFYSITG QGADTPPVGVFIIERETGWL KVTEPLDRERIATYTLFSHA VSSNGNAVEDPMEILITVTD QNDNKPEFTQEVFKGSVMEG ALPGTSVMEVTATDADDD ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 TRP 3 VAL 4 ILE 5 PRO 6 PRO 7 ILE 8 SER 9 CYS 10 PRO 11 GLU 12 ASN 13 GLU 14 LYS 15 GLY 16 PRO 17 PHE 18 PRO 19 LYS 20 ASN 21 LEU 22 VAL 23 GLN 24 ILE 25 LYS 26 SER 27 ASN 28 LYS 29 ASP 30 LYS 31 GLU 32 GLY 33 LYS 34 VAL 35 PHE 36 TYR 37 SER 38 ILE 39 THR 40 GLY 41 GLN 42 GLY 43 ALA 44 ASP 45 THR 46 PRO 47 PRO 48 VAL 49 GLY 50 VAL 51 PHE 52 ILE 53 ILE 54 GLU 55 ARG 56 GLU 57 THR 58 GLY 59 TRP 60 LEU 61 LYS 62 VAL 63 THR 64 GLU 65 PRO 66 LEU 67 ASP 68 ARG 69 GLU 70 ARG 71 ILE 72 ALA 73 THR 74 TYR 75 THR 76 LEU 77 PHE 78 SER 79 HIS 80 ALA 81 VAL 82 SER 83 SER 84 ASN 85 GLY 86 ASN 87 ALA 88 VAL 89 GLU 90 ASP 91 PRO 92 MET 93 GLU 94 ILE 95 LEU 96 ILE 97 THR 98 VAL 99 THR 100 ASP 101 GLN 102 ASN 103 ASP 104 ASN 105 LYS 106 PRO 107 GLU 108 PHE 109 THR 110 GLN 111 GLU 112 VAL 113 PHE 114 LYS 115 GLY 116 SER 117 VAL 118 MET 119 GLU 120 GLY 121 ALA 122 LEU 123 PRO 124 GLY 125 THR 126 SER 127 VAL 128 MET 129 GLU 130 VAL 131 THR 132 ALA 133 THR 134 ASP 135 ALA 136 ASP 137 ASP 138 ASP 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 $entity_1 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 _Variant _Vector_name $entity_1 'recombinant technology' . Escherichia coli BL21 DE3 pASK-IBA6 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 $entity_1 1 mM '[U-99% 13C; U-99% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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 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_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _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 pH 6.8 0.2 pH pressure 1 . atm temperature 298 0.2 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 HNCACB' '3D HN(COCA)CB' '3D HNCO' '3D HNCA' '3D HN(CO)CA' 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 EC1 _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 ASP H H 8.740 . . 2 1 1 ASP C C 175.850 . . 3 1 1 ASP CA C 53.200 . . 4 1 1 ASP CB C 45.400 . . 5 1 1 ASP N N 120.513 . . 6 2 2 TRP H H 8.347 . . 7 2 2 TRP C C 172.990 . . 8 2 2 TRP CA C 54.750 . . 9 2 2 TRP CB C 41.660 . . 10 2 2 TRP N N 122.791 . . 11 3 3 VAL H H 7.930 . . 12 3 3 VAL C C 173.870 . . 13 3 3 VAL CA C 61.680 . . 14 3 3 VAL CB C 32.900 . . 15 3 3 VAL N N 121.090 . . 16 4 4 ILE H H 7.891 . . 17 4 4 ILE C C 175.059 . . 18 4 4 ILE CA C 55.829 . . 19 4 4 ILE CB C 35.902 . . 20 4 4 ILE N N 125.661 . . 21 7 7 ILE H H 8.515 . . 22 7 7 ILE C C 174.850 . . 23 7 7 ILE CA C 63.300 . . 24 7 7 ILE CB C 40.480 . . 25 7 7 ILE N N 123.470 . . 26 8 8 SER H H 8.500 . . 27 8 8 SER C C 173.680 . . 28 8 8 SER CA C 56.870 . . 29 8 8 SER CB C 65.120 . . 30 8 8 SER N N 122.090 . . 31 9 9 CYS H H 8.812 . . 32 9 9 CYS C C 173.780 . . 33 9 9 CYS CA C 55.670 . . 34 9 9 CYS CB C 30.320 . . 35 9 9 CYS N N 123.920 . . 36 11 11 GLU H H 8.229 . . 37 11 11 GLU C C 175.850 . . 38 11 11 GLU CA C 56.340 . . 39 11 11 GLU CB C 29.210 . . 40 11 11 GLU N N 122.930 . . 41 12 12 ASN H H 8.878 . . 42 12 12 ASN C C 175.968 . . 43 12 12 ASN CA C 53.593 . . 44 12 12 ASN CB C 40.990 . . 45 12 12 ASN N N 116.890 . . 46 13 13 GLU H H 8.778 . . 47 13 13 GLU C C 174.750 . . 48 13 13 GLU CA C 58.540 . . 49 13 13 GLU CB C 31.110 . . 50 13 13 GLU N N 118.880 . . 51 14 14 LYS H H 8.020 . . 52 14 14 LYS C C 176.840 . . 53 14 14 LYS CA C 54.600 . . 54 14 14 LYS CB C 34.200 . . 55 14 14 LYS N N 118.080 . . 56 15 15 GLY H H 8.354 . . 57 15 15 GLY CA C 44.730 . . 58 15 15 GLY N N 110.810 . . 59 17 17 PHE H H 8.558 . . 60 17 17 PHE CA C 56.420 . . 61 17 17 PHE CB C 41.470 . . 62 17 17 PHE N N 119.870 . . 63 19 19 LYS H H 8.620 . . 64 19 19 LYS C C 175.850 . . 65 19 19 LYS CA C 56.340 . . 66 19 19 LYS CB C 29.210 . . 67 19 19 LYS N N 118.450 . . 68 20 20 ASN H H 8.489 . . 69 20 20 ASN C C 175.060 . . 70 20 20 ASN CA C 54.020 . . 71 20 20 ASN CB C 41.030 . . 72 20 20 ASN N N 123.550 . . 73 21 21 LEU H H 9.218 . . 74 21 21 LEU N N 116.820 . . 75 22 22 VAL H H 8.261 . . 76 22 22 VAL C C 177.370 . . 77 22 22 VAL CA C 52.610 . . 78 22 22 VAL N N 115.100 . . 79 23 23 GLN H H 8.523 . . 80 23 23 GLN C C 176.210 . . 81 23 23 GLN CA C 56.660 . . 82 23 23 GLN CB C 30.160 . . 83 23 23 GLN N N 120.830 . . 84 24 24 ILE H H 8.077 . . 85 24 24 ILE C C 175.830 . . 86 24 24 ILE CA C 62.500 . . 87 24 24 ILE CB C 34.250 . . 88 24 24 ILE N N 121.380 . . 89 25 25 LYS H H 8.703 . . 90 25 25 LYS CA C 57.220 . . 91 25 25 LYS CB C 29.730 . . 92 25 25 LYS N N 121.620 . . 93 26 26 SER H H 8.017 . . 94 26 26 SER C C 176.840 . . 95 26 26 SER CA C 61.890 . . 96 26 26 SER N N 117.250 . . 97 27 27 ASN H H 8.689 . . 98 27 27 ASN C C 173.656 . . 99 27 27 ASN CA C 45.140 . . 100 27 27 ASN N N 123.274 . . 101 28 28 LYS H H 8.253 . . 102 28 28 LYS C C 175.850 . . 103 28 28 LYS CA C 55.576 . . 104 28 28 LYS N N 119.700 . . 105 29 29 ASP H H 7.908 . . 106 29 29 ASP C C 176.780 . . 107 29 29 ASP CA C 54.107 . . 108 29 29 ASP N N 120.300 . . 109 30 30 LYS H H 7.966 . . 110 30 30 LYS C C 174.710 . . 111 30 30 LYS CA C 61.270 . . 112 30 30 LYS CB C 32.420 . . 113 30 30 LYS N N 120.100 . . 114 31 31 GLU H H 7.996 . . 115 31 31 GLU C C 178.270 . . 116 31 31 GLU CA C 53.920 . . 117 31 31 GLU CB C 37.450 . . 118 31 31 GLU N N 120.720 . . 119 32 32 GLY H H 7.223 . . 120 32 32 GLY C C 171.560 . . 121 32 32 GLY CA C 43.570 . . 122 32 32 GLY N N 110.510 . . 123 33 33 LYS H H 7.167 . . 124 33 33 LYS C C 178.345 . . 125 33 33 LYS CB C 27.370 . . 126 33 33 LYS N N 109.740 . . 127 34 34 VAL H H 8.007 . . 128 34 34 VAL C C 173.503 . . 129 34 34 VAL CA C 52.126 . . 130 34 34 VAL N N 123.310 . . 131 35 35 PHE H H 8.390 . . 132 35 35 PHE C C 175.060 . . 133 35 35 PHE CA C 57.031 . . 134 35 35 PHE N N 123.900 . . 135 36 36 TYR H H 9.242 . . 136 36 36 TYR C C 175.970 . . 137 36 36 TYR CA C 55.190 . . 138 36 36 TYR CB C 38.010 . . 139 36 36 TYR N N 121.280 . . 140 37 37 SER H H 8.749 . . 141 37 37 SER CA C 57.746 . . 142 37 37 SER CB C 65.679 . . 143 37 37 SER N N 113.300 . . 144 38 38 ILE H H 8.650 . . 145 38 38 ILE C C 172.693 . . 146 38 38 ILE CB C 44.510 . . 147 38 38 ILE N N 114.288 . . 148 39 39 THR H H 9.348 . . 149 39 39 THR C C 172.870 . . 150 39 39 THR CA C 59.960 . . 151 39 39 THR CB C 72.980 . . 152 39 39 THR N N 113.730 . . 153 40 40 GLY H H 9.349 . . 154 40 40 GLY C C 174.860 . . 155 40 40 GLY CA C 43.610 . . 156 40 40 GLY N N 107.790 . . 157 41 41 GLN H H 8.613 . . 158 41 41 GLN C C 175.760 . . 159 41 41 GLN CA C 57.440 . . 160 41 41 GLN CB C 28.430 . . 161 41 41 GLN N N 123.500 . . 162 42 42 GLY H H 7.807 . . 163 42 42 GLY C C 173.500 . . 164 42 42 GLY CA C 45.110 . . 165 42 42 GLY N N 113.750 . . 166 43 43 ALA H H 7.976 . . 167 43 43 ALA C C 177.460 . . 168 43 43 ALA CA C 52.100 . . 169 43 43 ALA CB C 19.410 . . 170 43 43 ALA N N 123.310 . . 171 44 44 ASP H H 8.928 . . 172 44 44 ASP C C 174.452 . . 173 44 44 ASP CA C 58.070 . . 174 44 44 ASP CB C 40.740 . . 175 44 44 ASP N N 118.857 . . 176 45 45 THR H H 8.836 . . 177 45 45 THR C C 174.501 . . 178 45 45 THR CA C 61.880 . . 179 45 45 THR CB C 69.930 . . 180 45 45 THR N N 118.890 . . 181 48 48 VAL H H 8.160 . . 182 48 48 VAL C C 176.880 . . 183 48 48 VAL CA C 63.460 . . 184 48 48 VAL CB C 31.990 . . 185 48 48 VAL N N 124.150 . . 186 49 49 GLY H H 8.471 . . 187 49 49 GLY C C 174.440 . . 188 49 49 GLY CA C 45.310 . . 189 49 49 GLY N N 109.350 . . 190 50 50 VAL H H 7.923 . . 191 50 50 VAL C C 173.910 . . 192 50 50 VAL CA C 61.730 . . 193 50 50 VAL CB C 22.080 . . 194 50 50 VAL N N 113.010 . . 195 51 51 PHE H H 8.322 . . 196 51 51 PHE C C 175.970 . . 197 51 51 PHE CA C 54.250 . . 198 51 51 PHE CB C 40.952 . . 199 51 51 PHE N N 122.640 . . 200 52 52 ILE H H 8.574 . . 201 52 52 ILE C C 173.870 . . 202 52 52 ILE CA C 57.570 . . 203 52 52 ILE N N 113.480 . . 204 53 53 ILE H H 8.482 . . 205 53 53 ILE C C 179.036 . . 206 53 53 ILE CA C 56.960 . . 207 53 53 ILE N N 116.100 . . 208 54 54 GLU H H 8.230 . . 209 54 54 GLU C C 174.420 . . 210 54 54 GLU CA C 53.871 . . 211 54 54 GLU N N 130.275 . . 212 55 55 ARG H H 8.522 . . 213 55 55 ARG C C 174.750 . . 214 55 55 ARG CA C 55.998 . . 215 55 55 ARG CB C 30.506 . . 216 55 55 ARG N N 129.330 . . 217 56 56 GLU H H 9.105 . . 218 56 56 GLU C C 177.493 . . 219 56 56 GLU CA C 58.082 . . 220 56 56 GLU N N 111.287 . . 221 58 58 GLY H H 8.950 . . 222 58 58 GLY C C 174.010 . . 223 58 58 GLY CA C 45.910 . . 224 58 58 GLY N N 111.570 . . 225 59 59 TRP H H 7.572 . . 226 59 59 TRP C C 174.013 . . 227 59 59 TRP CA C 47.249 . . 228 59 59 TRP N N 124.860 . . 229 60 60 LEU H H 9.004 . . 230 60 60 LEU C C 174.793 . . 231 60 60 LEU CA C 56.690 . . 232 60 60 LEU CB C 41.070 . . 233 60 60 LEU N N 128.486 . . 234 61 61 LYS H H 8.458 . . 235 61 61 LYS C C 175.592 . . 236 61 61 LYS CA C 56.320 . . 237 61 61 LYS CB C 30.620 . . 238 61 61 LYS N N 127.700 . . 239 62 62 VAL H H 8.840 . . 240 62 62 VAL C C 177.310 . . 241 62 62 VAL CA C 59.670 . . 242 62 62 VAL CB C 39.450 . . 243 62 62 VAL N N 129.670 . . 244 63 63 THR H H 8.815 . . 245 63 63 THR CA C 61.110 . . 246 63 63 THR CB C 70.340 . . 247 63 63 THR N N 122.850 . . 248 65 65 PRO C C 176.760 . . 249 65 65 PRO CA C 63.190 . . 250 65 65 PRO CB C 32.080 . . 251 67 67 ASP H H 8.378 . . 252 67 67 ASP C C 175.279 . . 253 67 67 ASP CA C 56.785 . . 254 67 67 ASP N N 118.117 . . 255 68 68 ARG H H 9.161 . . 256 68 68 ARG C C 176.150 . . 257 68 68 ARG CA C 58.700 . . 258 68 68 ARG CB C 24.900 . . 259 68 68 ARG N N 125.550 . . 260 69 69 GLU H H 8.260 . . 261 69 69 GLU C C 176.180 . . 262 69 69 GLU CA C 57.990 . . 263 69 69 GLU N N 116.120 . . 264 70 70 ARG H H 7.348 . . 265 70 70 ARG C C 176.175 . . 266 70 70 ARG CA C 53.770 . . 267 70 70 ARG N N 117.140 . . 268 71 71 ILE H H 7.359 . . 269 71 71 ILE C C 176.902 . . 270 71 71 ILE CB C 25.880 . . 271 71 71 ILE N N 118.580 . . 272 72 72 ALA H H 8.517 . . 273 72 72 ALA C C 177.330 . . 274 72 72 ALA CA C 53.580 . . 275 72 72 ALA CB C 20.150 . . 276 72 72 ALA N N 127.540 . . 277 73 73 THR H H 6.540 . . 278 73 73 THR C C 179.100 . . 279 73 73 THR CA C 59.690 . . 280 73 73 THR CB C 72.370 . . 281 73 73 THR N N 109.239 . . 282 74 74 TYR H H 7.964 . . 283 74 74 TYR C C 175.850 . . 284 74 74 TYR CA C 56.340 . . 285 74 74 TYR CB C 29.210 . . 286 74 74 TYR N N 121.280 . . 287 75 75 THR H H 7.928 . . 288 75 75 THR C C 175.076 . . 289 75 75 THR CA C 55.505 . . 290 75 75 THR N N 124.190 . . 291 76 76 LEU H H 8.811 . . 292 76 76 LEU C C 176.780 . . 293 76 76 LEU CA C 52.810 . . 294 76 76 LEU CB C 45.270 . . 295 76 76 LEU N N 126.710 . . 296 77 77 PHE H H 9.003 . . 297 77 77 PHE C C 175.970 . . 298 77 77 PHE CA C 55.190 . . 299 77 77 PHE CB C 38.010 . . 300 77 77 PHE N N 123.570 . . 301 78 78 SER H H 8.909 . . 302 78 78 SER C C 175.979 . . 303 78 78 SER CA C 53.593 . . 304 78 78 SER N N 115.800 . . 305 79 79 HIS H H 8.908 . . 306 79 79 HIS C C 172.990 . . 307 79 79 HIS CA C 61.880 . . 308 79 79 HIS CB C 30.180 . . 309 79 79 HIS N N 125.450 . . 310 80 80 ALA H H 8.749 . . 311 80 80 ALA CA C 56.345 . . 312 80 80 ALA N N 126.800 . . 313 81 81 VAL C C 174.650 . . 314 81 81 VAL CA C 58.770 . . 315 81 81 VAL CB C 36.780 . . 316 82 82 SER H H 8.573 . . 317 82 82 SER C C 177.450 . . 318 82 82 SER CA C 56.910 . . 319 82 82 SER CB C 65.020 . . 320 82 82 SER N N 115.620 . . 321 83 83 SER H H 9.312 . . 322 83 83 SER C C 177.447 . . 323 83 83 SER CA C 61.680 . . 324 83 83 SER CB C 62.700 . . 325 83 83 SER N N 117.920 . . 326 84 84 ASN H H 7.923 . . 327 84 84 ASN C C 175.803 . . 328 84 84 ASN CA C 59.815 . . 329 84 84 ASN CB C 38.070 . . 330 84 84 ASN N N 116.799 . . 331 85 85 GLY H H 7.925 . . 332 85 85 GLY C C 173.590 . . 333 85 85 GLY CA C 45.110 . . 334 85 85 GLY N N 107.240 . . 335 86 86 ASN H H 7.775 . . 336 86 86 ASN C C 174.600 . . 337 86 86 ASN CA C 52.820 . . 338 86 86 ASN CB C 38.770 . . 339 86 86 ASN N N 118.440 . . 340 87 87 ALA H H 8.730 . . 341 87 87 ALA C C 175.870 . . 342 87 87 ALA CA C 54.080 . . 343 87 87 ALA CB C 19.920 . . 344 87 87 ALA N N 125.433 . . 345 88 88 VAL H H 8.239 . . 346 88 88 VAL C C 170.230 . . 347 88 88 VAL CA C 62.380 . . 348 88 88 VAL N N 121.000 . . 349 89 89 GLU H H 8.029 . . 350 89 89 GLU C C 170.206 . . 351 89 89 GLU CA C 53.876 . . 352 89 89 GLU N N 126.940 . . 353 90 90 ASP H H 8.613 . . 354 90 90 ASP C C 174.850 . . 355 90 90 ASP CA C 57.617 . . 356 90 90 ASP N N 123.500 . . 357 91 91 PRO C C 176.640 . . 358 91 91 PRO CA C 63.270 . . 359 91 91 PRO CB C 31.910 . . 360 92 92 MET H H 8.179 . . 361 92 92 MET CA C 52.130 . . 362 92 92 MET CB C 26.910 . . 363 92 92 MET N N 124.300 . . 364 93 93 GLU H H 8.365 . . 365 93 93 GLU C C 172.990 . . 366 93 93 GLU CA C 52.290 . . 367 93 93 GLU CB C 30.160 . . 368 93 93 GLU N N 123.870 . . 369 94 94 ILE H H 8.749 . . 370 94 94 ILE C C 172.973 . . 371 94 94 ILE CA C 50.495 . . 372 94 94 ILE N N 126.800 . . 373 95 95 LEU H H 8.181 . . 374 95 95 LEU C C 175.956 . . 375 95 95 LEU CA C 58.063 . . 376 95 95 LEU N N 128.340 . . 377 96 96 ILE H H 9.156 . . 378 96 96 ILE C C 176.674 . . 379 96 96 ILE CA C 58.718 . . 380 96 96 ILE CB C 32.660 . . 381 96 96 ILE N N 127.118 . . 382 97 97 THR H H 8.273 . . 383 97 97 THR C C 176.210 . . 384 97 97 THR CA C 61.980 . . 385 97 97 THR CB C 69.890 . . 386 97 97 THR N N 118.760 . . 387 98 98 VAL H H 8.261 . . 388 98 98 VAL C C 173.700 . . 389 98 98 VAL CA C 60.030 . . 390 98 98 VAL CB C 34.700 . . 391 98 98 VAL N N 119.160 . . 392 99 99 THR H H 8.799 . . 393 99 99 THR C C 172.970 . . 394 99 99 THR CA C 61.930 . . 395 99 99 THR CB C 70.200 . . 396 99 99 THR N N 122.530 . . 397 100 100 ASP H H 8.331 . . 398 100 100 ASP CA C 58.615 . . 399 100 100 ASP CB C 41.319 . . 400 100 100 ASP N N 119.260 . . 401 102 102 ASN H H 8.745 . . 402 102 102 ASN C C 175.590 . . 403 102 102 ASN CA C 54.430 . . 404 102 102 ASN CB C 37.940 . . 405 102 102 ASN N N 124.560 . . 406 103 103 ASP H H 9.046 . . 407 103 103 ASP C C 175.590 . . 408 103 103 ASP CA C 54.430 . . 409 103 103 ASP CB C 37.940 . . 410 103 103 ASP N N 121.835 . . 411 104 104 ASN H H 9.002 . . 412 104 104 ASN CA C 53.520 . . 413 104 104 ASN CB C 39.200 . . 414 104 104 ASN N N 123.570 . . 415 105 105 LYS H H 8.352 . . 416 105 105 LYS C C 174.864 . . 417 105 105 LYS CA C 54.167 . . 418 105 105 LYS N N 121.350 . . 419 107 107 GLU H H 8.810 . . 420 107 107 GLU C C 174.747 . . 421 107 107 GLU CA C 57.453 . . 422 107 107 GLU N N 114.309 . . 423 108 108 PHE H H 8.347 . . 424 108 108 PHE C C 174.559 . . 425 108 108 PHE CA C 58.204 . . 426 108 108 PHE CB C 37.490 . . 427 108 108 PHE N N 118.475 . . 428 109 109 THR H H 9.103 . . 429 109 109 THR C C 172.510 . . 430 109 109 THR CA C 63.040 . . 431 109 109 THR CB C 69.810 . . 432 109 109 THR N N 115.710 . . 433 110 110 GLN H H 6.946 . . 434 110 110 GLN C C 172.509 . . 435 110 110 GLN CA C 52.860 . . 436 110 110 GLN CB C 29.560 . . 437 110 110 GLN N N 117.950 . . 438 112 112 VAL H H 8.573 . . 439 112 112 VAL C C 176.740 . . 440 112 112 VAL CA C 63.540 . . 441 112 112 VAL CB C 29.230 . . 442 112 112 VAL N N 120.590 . . 443 113 113 PHE H H 8.746 . . 444 113 113 PHE C C 174.770 . . 445 113 113 PHE CA C 56.260 . . 446 113 113 PHE CB C 39.050 . . 447 113 113 PHE N N 120.010 . . 448 114 114 LYS H H 8.237 . . 449 114 114 LYS C C 176.440 . . 450 114 114 LYS CA C 56.370 . . 451 114 114 LYS CB C 32.880 . . 452 114 114 LYS N N 124.650 . . 453 115 115 GLY H H 7.667 . . 454 115 115 GLY C C 173.810 . . 455 115 115 GLY CA C 45.170 . . 456 115 115 GLY N N 109.280 . . 457 116 116 SER H H 8.163 . . 458 116 116 SER C C 174.250 . . 459 116 116 SER CA C 58.380 . . 460 116 116 SER CB C 64.080 . . 461 116 116 SER N N 115.580 . . 462 117 117 VAL H H 8.170 . . 463 117 117 VAL C C 175.700 . . 464 117 117 VAL CA C 62.290 . . 465 117 117 VAL CB C 32.670 . . 466 117 117 VAL N N 120.750 . . 467 118 118 MET H H 8.333 . . 468 118 118 MET C C 175.756 . . 469 118 118 MET CA C 54.520 . . 470 118 118 MET CB C 38.750 . . 471 118 118 MET N N 124.090 . . 472 119 119 GLU H H 8.553 . . 473 119 119 GLU C C 176.790 . . 474 119 119 GLU CA C 56.920 . . 475 119 119 GLU CB C 30.100 . . 476 119 119 GLU N N 125.670 . . 477 120 120 GLY H H 8.381 . . 478 120 120 GLY C C 173.510 . . 479 120 120 GLY CA C 45.230 . . 480 120 120 GLY N N 110.430 . . 481 121 121 ALA H H 7.983 . . 482 121 121 ALA C C 176.801 . . 483 121 121 ALA CA C 55.880 . . 484 121 121 ALA N N 122.150 . . 485 123 123 PRO C C 176.910 . . 486 123 123 PRO CA C 63.280 . . 487 123 123 PRO CB C 34.340 . . 488 124 124 GLY H H 8.555 . . 489 124 124 GLY C C 174.000 . . 490 124 124 GLY CA C 45.450 . . 491 124 124 GLY N N 110.950 . . 492 125 125 THR H H 8.090 . . 493 125 125 THR C C 173.995 . . 494 125 125 THR CA C 62.010 . . 495 125 125 THR CB C 69.850 . . 496 125 125 THR N N 113.360 . . 497 126 126 SER H H 8.285 . . 498 126 126 SER CA C 56.470 . . 499 126 126 SER CB C 69.850 . . 500 126 126 SER N N 122.620 . . 501 127 127 VAL H H 7.885 . . 502 127 127 VAL C C 174.651 . . 503 127 127 VAL CA C 52.646 . . 504 127 127 VAL CB C 38.045 . . 505 127 127 VAL N N 117.030 . . 506 129 129 GLU H H 8.175 . . 507 129 129 GLU C C 175.710 . . 508 129 129 GLU CA C 62.420 . . 509 129 129 GLU CB C 32.630 . . 510 129 129 GLU N N 121.710 . . 511 130 130 VAL H H 8.330 . . 512 130 130 VAL C C 175.712 . . 513 130 130 VAL CA C 57.380 . . 514 130 130 VAL CB C 39.450 . . 515 130 130 VAL N N 124.520 . . 516 131 131 THR H H 8.007 . . 517 131 131 THR CA C 61.700 . . 518 131 131 THR CB C 69.880 . . 519 131 131 THR N N 116.400 . . 520 132 132 ALA H H 8.369 . . 521 132 132 ALA C C 177.730 . . 522 132 132 ALA CA C 52.500 . . 523 132 132 ALA CB C 19.530 . . 524 132 132 ALA N N 127.420 . . 525 133 133 THR H H 8.202 . . 526 133 133 THR C C 174.360 . . 527 133 133 THR CA C 61.640 . . 528 133 133 THR CB C 70.010 . . 529 133 133 THR N N 113.700 . . 530 134 134 ASP H H 8.346 . . 531 134 134 ASP C C 175.970 . . 532 134 134 ASP CA C 54.270 . . 533 134 134 ASP CB C 40.910 . . 534 134 134 ASP N N 123.080 . . 535 137 137 ASP H H 8.370 . . 536 137 137 ASP C C 175.060 . . 537 137 137 ASP CA C 55.470 . . 538 137 137 ASP CB C 41.200 . . 539 137 137 ASP N N 114.590 . . 540 138 138 ASP H H 8.152 . . 541 138 138 ASP C C 174.289 . . 542 138 138 ASP CA C 56.217 . . 543 138 138 ASP CB C 32.412 . . 544 138 138 ASP N N 122.680 . . stop_ save_