data_4166 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone H, CA, N Chemical Shift Assignments for C2A/Ca2+ Binary Complex ; _BMRB_accession_number 4166 _BMRB_flat_file_name bmr4166.str _Entry_type original _Submission_date 1998-07-21 _Accession_date 1998-07-21 _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 Chae Young K. . 2 Markley John L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 115 "13C chemical shifts" 125 "15N chemical shifts" 115 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-03-27 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 4167 'C2A/Ca2+/6PS complex' stop_ _Original_release_date 2000-03-27 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Lipid-induced Local Conformational Changes in the C2A-domain of Synaptotagmin I as Revealed by NMR Spectroscopy ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 9748232 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chae Young K. . 2 Markley John L. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'Journal of Biological Chemistry' _Journal_volume 273 _Journal_issue 40 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 25659 _Page_last 25663 _Year 1998 _Details . loop_ _Keyword 'C2A domain' 'conformational change' 'lipid binding' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_citation_one _Saveframe_category citation _Citation_full ; Wishart, D. S., Bigam, C. G., Yao, J., Abildgaard, F., Dyson, H. J., Oldfield, E., Markley, J. L., and Sykes, B. D. J. Biomol. NMR 6, 135-140 (1995). ; _Citation_title '1H, 13C and 15N chemical shift referencing in biomolecular NMR.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 8589602 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wishart 'D S' S. . 2 Bigam 'C G' G. . 3 Yao J . . 4 Abildgaard F . . 5 Dyson 'H J' J. . 6 Oldfield E . . 7 Markley 'J L' L. . 8 Sykes 'B D' D. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of biomolecular NMR' _Journal_volume 6 _Journal_issue 2 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 135 _Page_last 140 _Year 1995 _Details ; A considerable degree of variability exists in the way that 1H, 13C and 15N chemical shifts are reported and referenced for biomolecules. In this article we explore some of the reasons for this situation and propose guidelines for future chemical shift referencing and for conversion from many common 1H, 13C and 15N chemical shift standards, now used in biomolecular NMR, to those proposed here. ; save_ ################################## # Molecular system description # ################################## save_system_C2A-SynI _Saveframe_category molecular_system _Mol_system_name 'C2A domain of synaptotagmin I' _Abbreviation_common 'C2A domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label C2A-SynI $C2A-SynI entity_CA $entity_CA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_C2A-SynI _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'C2A domain of synaptotagmin I' _Abbreviation_common 'C2A domain' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 128 _Mol_residue_sequence ; EKLGKLQYSLDYDFQNNQLL VGIIQAAELPALDMGGTSDP YVKVFLLPEKKKKFETKVHR KTLNPVFNEQFTFKVPYSEL GGKTLVMAVYDFDRFSKHDI IGEFKVPMNTVDFGHVTEEW RDLQSAEK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 140 GLU 2 141 LYS 3 142 LEU 4 143 GLY 5 144 LYS 6 145 LEU 7 146 GLN 8 147 TYR 9 148 SER 10 149 LEU 11 150 ASP 12 151 TYR 13 152 ASP 14 153 PHE 15 154 GLN 16 155 ASN 17 156 ASN 18 157 GLN 19 158 LEU 20 159 LEU 21 160 VAL 22 161 GLY 23 162 ILE 24 163 ILE 25 164 GLN 26 165 ALA 27 166 ALA 28 167 GLU 29 168 LEU 30 169 PRO 31 170 ALA 32 171 LEU 33 172 ASP 34 173 MET 35 174 GLY 36 175 GLY 37 176 THR 38 177 SER 39 178 ASP 40 179 PRO 41 180 TYR 42 181 VAL 43 182 LYS 44 183 VAL 45 184 PHE 46 185 LEU 47 186 LEU 48 187 PRO 49 188 GLU 50 189 LYS 51 190 LYS 52 191 LYS 53 192 LYS 54 193 PHE 55 194 GLU 56 195 THR 57 196 LYS 58 197 VAL 59 198 HIS 60 199 ARG 61 200 LYS 62 201 THR 63 202 LEU 64 203 ASN 65 204 PRO 66 205 VAL 67 206 PHE 68 207 ASN 69 208 GLU 70 209 GLN 71 210 PHE 72 211 THR 73 212 PHE 74 213 LYS 75 214 VAL 76 215 PRO 77 216 TYR 78 217 SER 79 218 GLU 80 219 LEU 81 220 GLY 82 221 GLY 83 222 LYS 84 223 THR 85 224 LEU 86 225 VAL 87 226 MET 88 227 ALA 89 228 VAL 90 229 TYR 91 230 ASP 92 231 PHE 93 232 ASP 94 233 ARG 95 234 PHE 96 235 SER 97 236 LYS 98 237 HIS 99 238 ASP 100 239 ILE 101 240 ILE 102 241 GLY 103 242 GLU 104 243 PHE 105 244 LYS 106 245 VAL 107 246 PRO 108 247 MET 109 248 ASN 110 249 THR 111 250 VAL 112 251 ASP 113 252 PHE 114 253 GLY 115 254 HIS 116 255 VAL 117 256 THR 118 257 GLU 119 258 GLU 120 259 TRP 121 260 ARG 122 261 ASP 123 262 LEU 124 263 GLN 125 264 SER 126 265 ALA 127 266 GLU 128 267 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-04 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 15785 C2A 100.00 128 99.22 100.00 2.65e-87 BMRB 15952 "C2A domain" 100.00 128 99.22 100.00 2.65e-87 BMRB 17102 C2A 98.44 143 98.41 100.00 4.48e-85 BMRB 4039 "synaptotagmin I C2A" 100.00 128 99.22 100.00 2.65e-87 BMRB 4041 "synaptotagmin I C2A" 100.00 128 99.22 100.00 2.65e-87 BMRB 4167 "C2A domain of synaptotagmin I" 100.00 128 100.00 100.00 6.98e-88 PDB 1BYN "Solution Structure Of The Calcium-Bound First C2-Domain Of Synaptotagmin I" 100.00 128 99.22 100.00 2.65e-87 PDB 1RSY "Structure Of The First C2-domain Of Synaptotagmin I: A Novel Ca2+(slash)phospholipid Binding Fold" 99.22 152 99.21 100.00 2.87e-86 PDB 2K45 "C2a Domain Of Synaptototagmin I Solution Structure In The Fgf-1-C2a Binary Complex: Key Component In The Fibroblast Growthfacto" 100.00 128 99.22 100.00 2.65e-87 PDB 2K4A "Fgf-1-C2a Binary Complex Structure: A Key Component In The Fibroblast Growthfactor Non-Classical Pathway" 100.00 128 99.22 100.00 2.65e-87 PDB 2K8M "S100a13-C2a Binary Complex Structure" 100.00 128 99.22 100.00 2.65e-87 PDB 2KI6 "The Fgf1-S100a13-C2a Hetero-Hexameric Complex Structure: A C In The Non-Classical Pathway For Fgf1 Secretion" 100.00 128 99.22 100.00 2.65e-87 PDB 3F00 "Crystal Structure Of Synaptotagmin I C2a Domain With Cu(Ii)" 98.44 143 99.21 100.00 1.46e-85 PDB 3F01 "Crystal Structure Of Synaptotagmin I C2a Domain With Cu(Ii)" 98.44 143 99.21 100.00 1.22e-85 PDB 3F04 "Crystal Structure Of Synaptotagmin I C2a Domain" 98.44 143 99.21 100.00 1.22e-85 PDB 3F05 "Crystal Structure Of Synaptotagmin I C2a Domain With Mn(Ii)" 98.44 143 99.21 100.00 1.22e-85 GB AAK15077 "synaptotagmin I variant b [Bos taurus]" 100.00 279 99.22 100.00 2.31e-86 GB ELW70522 "Synaptotagmin-1 [Tupaia chinensis]" 100.00 395 99.22 100.00 7.40e-85 GB EPY85163 "synaptotagmin-1 [Camelus ferus]" 100.00 277 99.22 100.00 2.70e-86 GB KFO26677 "Synaptotagmin-1 [Fukomys damarensis]" 100.00 338 99.22 100.00 1.03e-85 REF XP_005976391 "PREDICTED: synaptotagmin-1-like [Pantholops hodgsonii]" 100.00 279 99.22 100.00 1.84e-86 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'CALCIUM ION' _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Organ _Cell_type $C2A-SynI 'black rat' 10116 Eukaryota Metazoa Rattus norvegicus brain neuron stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $C2A-SynI 'recombinant technology' 'E. coli' Escherichia coli . plasmid . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $C2A-SynI 1.0 mM '[U-99% 13C; U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_one _Saveframe_category software _Name 'Felix 95' _Version . _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_one save_ save_HNCOCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCA _Sample_label $sample_one save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCA _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 0.2 n/a temperature 303 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _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 _Indirect_shift_ratio_citation_label DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 $citation_one DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $citation_one DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 $citation_one 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_chemical_shifts_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name C2A-SynI _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 GLU CA C 56.556 0.1 1 2 . 2 LYS H H 8.442 0.02 1 3 . 2 LYS CA C 56.154 0.1 1 4 . 2 LYS N N 123.814 0.1 1 5 . 3 LEU H H 8.326 0.02 1 6 . 3 LEU CA C 54.193 0.1 1 7 . 3 LEU N N 125.983 0.1 1 8 . 4 GLY H H 7.457 0.02 1 9 . 4 GLY CA C 44.805 0.1 1 10 . 4 GLY N N 103.283 0.1 1 11 . 5 LYS H H 8.710 0.02 1 12 . 5 LYS CA C 55.161 0.1 1 13 . 5 LYS N N 116.074 0.1 1 14 . 6 LEU H H 9.102 0.02 1 15 . 6 LEU CA C 54.113 0.1 1 16 . 6 LEU N N 123.595 0.1 1 17 . 7 GLN H H 8.999 0.02 1 18 . 7 GLN CA C 52.940 0.1 1 19 . 7 GLN N N 128.936 0.1 1 20 . 8 TYR H H 8.510 0.02 1 21 . 8 TYR CA C 55.057 0.1 1 22 . 8 TYR N N 126.859 0.1 1 23 . 9 SER H H 9.523 0.02 1 24 . 9 SER CA C 55.786 0.1 1 25 . 9 SER N N 114.439 0.1 1 26 . 10 LEU H H 8.696 0.02 1 27 . 10 LEU CA C 53.836 0.1 1 28 . 10 LEU N N 122.061 0.1 1 29 . 11 ASP H H 8.755 0.02 1 30 . 11 ASP CA C 52.965 0.1 1 31 . 11 ASP N N 121.181 0.1 1 32 . 12 TYR H H 8.898 0.02 1 33 . 12 TYR CA C 58.241 0.1 1 34 . 12 TYR N N 125.144 0.1 1 35 . 13 ASP H H 8.080 0.02 1 36 . 13 ASP CA C 51.525 0.1 1 37 . 13 ASP N N 127.675 0.1 1 38 . 14 PHE H H 8.565 0.02 1 39 . 14 PHE CA C 61.132 0.1 1 40 . 14 PHE N N 124.719 0.1 1 41 . 15 GLN H H 8.363 0.02 1 42 . 15 GLN CA C 58.325 0.1 1 43 . 15 GLN N N 119.693 0.1 1 44 . 16 ASN H H 7.412 0.02 1 45 . 16 ASN CA C 52.478 0.1 1 46 . 16 ASN N N 114.578 0.1 1 47 . 17 ASN H H 7.745 0.02 1 48 . 17 ASN CA C 54.928 0.1 1 49 . 17 ASN N N 119.362 0.1 1 50 . 18 GLN H H 6.822 0.02 1 51 . 18 GLN CA C 53.316 0.1 1 52 . 18 GLN N N 111.737 0.1 1 53 . 19 LEU H H 9.121 0.02 1 54 . 19 LEU CA C 54.308 0.1 1 55 . 19 LEU N N 125.819 0.1 1 56 . 20 LEU H H 9.086 0.02 1 57 . 20 LEU CA C 54.044 0.1 1 58 . 20 LEU N N 129.687 0.1 1 59 . 21 VAL H H 9.138 0.02 1 60 . 21 VAL CA C 60.936 0.1 1 61 . 21 VAL N N 126.869 0.1 1 62 . 22 GLY H H 9.543 0.02 1 63 . 22 GLY CA C 44.312 0.1 1 64 . 22 GLY N N 118.402 0.1 1 65 . 23 ILE H H 8.858 0.02 1 66 . 23 ILE CA C 58.711 0.1 1 67 . 23 ILE N N 126.540 0.1 1 68 . 24 ILE H H 8.433 0.02 1 69 . 24 ILE CA C 65.533 0.1 1 70 . 24 ILE N N 127.703 0.1 1 71 . 25 GLN H H 7.770 0.02 1 72 . 25 GLN CA C 54.709 0.1 1 73 . 25 GLN N N 111.519 0.1 1 74 . 26 ALA H H 9.228 0.02 1 75 . 26 ALA CA C 50.570 0.1 1 76 . 26 ALA N N 122.075 0.1 1 77 . 27 ALA H H 9.122 0.02 1 78 . 27 ALA CA C 51.007 0.1 1 79 . 27 ALA N N 121.209 0.1 1 80 . 28 GLU H H 8.486 0.02 1 81 . 28 GLU CA C 56.403 0.1 1 82 . 28 GLU N N 114.082 0.1 1 83 . 29 LEU H H 7.996 0.02 1 84 . 29 LEU CA C 53.500 0.1 1 85 . 29 LEU N N 116.541 0.1 1 86 . 30 PRO CA C 61.560 0.1 1 87 . 31 ALA H H 8.262 0.02 1 88 . 31 ALA CA C 51.024 0.1 1 89 . 31 ALA N N 122.628 0.1 1 90 . 32 LEU H H 8.183 0.02 1 91 . 32 LEU CA C 53.807 0.1 1 92 . 32 LEU N N 127.481 0.1 1 93 . 33 ASP H H 8.234 0.02 1 94 . 33 ASP CA C 52.747 0.1 1 95 . 33 ASP N N 123.007 0.1 1 96 . 35 GLY CA C 45.298 0.1 1 97 . 36 GLY H H 8.061 0.02 1 98 . 36 GLY CA C 46.426 0.1 1 99 . 36 GLY N N 106.805 0.1 1 100 . 37 THR H H 6.902 0.02 1 101 . 37 THR CA C 60.172 0.1 1 102 . 37 THR N N 109.423 0.1 1 103 . 38 SER H H 6.859 0.02 1 104 . 38 SER CA C 57.859 0.1 1 105 . 38 SER N N 114.468 0.1 1 106 . 39 ASP H H 9.148 0.02 1 107 . 39 ASP CA C 51.623 0.1 1 108 . 39 ASP N N 122.083 0.1 1 109 . 40 PRO CA C 62.983 0.1 1 110 . 41 TYR H H 8.809 0.02 1 111 . 41 TYR CA C 56.630 0.1 1 112 . 41 TYR N N 115.202 0.1 1 113 . 42 VAL H H 8.448 0.02 1 114 . 42 VAL CA C 60.451 0.1 1 115 . 42 VAL N N 120.833 0.1 1 116 . 43 LYS H H 9.671 0.02 1 117 . 43 LYS CA C 55.107 0.1 1 118 . 43 LYS N N 127.946 0.1 1 119 . 44 VAL H H 9.005 0.02 1 120 . 44 VAL CA C 59.986 0.1 1 121 . 44 VAL N N 123.358 0.1 1 122 . 45 PHE H H 8.326 0.02 1 123 . 45 PHE CA C 56.172 0.1 1 124 . 45 PHE N N 121.373 0.1 1 125 . 46 LEU H H 9.264 0.02 1 126 . 46 LEU CA C 52.831 0.1 1 127 . 46 LEU N N 122.121 0.1 1 128 . 47 LEU H H 9.042 0.02 1 129 . 47 LEU CA C 53.217 0.1 1 130 . 47 LEU N N 124.669 0.1 1 131 . 49 GLU CA C 55.390 0.1 1 132 . 50 LYS H H 8.418 0.02 1 133 . 50 LYS CA C 57.232 0.1 1 134 . 50 LYS N N 120.815 0.1 1 135 . 51 LYS H H 8.173 0.02 1 136 . 51 LYS CA C 57.990 0.1 1 137 . 51 LYS N N 119.191 0.1 1 138 . 52 LYS H H 7.533 0.02 1 139 . 52 LYS CA C 55.053 0.1 1 140 . 52 LYS N N 121.124 0.1 1 141 . 53 LYS H H 7.868 0.02 1 142 . 53 LYS CA C 54.142 0.1 1 143 . 53 LYS N N 124.196 0.1 1 144 . 54 PHE H H 8.624 0.02 1 145 . 54 PHE CA C 56.423 0.1 1 146 . 54 PHE N N 121.619 0.1 1 147 . 55 GLU H H 8.319 0.02 1 148 . 55 GLU CA C 54.088 0.1 1 149 . 55 GLU N N 118.889 0.1 1 150 . 56 THR H H 8.768 0.02 1 151 . 56 THR CA C 61.563 0.1 1 152 . 56 THR N N 112.813 0.1 1 153 . 57 LYS H H 9.769 0.02 1 154 . 57 LYS CA C 57.223 0.1 1 155 . 57 LYS N N 120.667 0.1 1 156 . 58 VAL H H 8.069 0.02 1 157 . 58 VAL CA C 62.301 0.1 1 158 . 58 VAL N N 123.450 0.1 1 159 . 59 HIS H H 8.679 0.02 1 160 . 59 HIS CA C 55.548 0.1 1 161 . 59 HIS N N 132.487 0.1 1 162 . 60 ARG H H 8.142 0.02 1 163 . 60 ARG CA C 56.160 0.1 1 164 . 60 ARG N N 120.493 0.1 1 165 . 61 LYS H H 9.756 0.02 1 166 . 61 LYS CA C 57.125 0.1 1 167 . 61 LYS N N 122.699 0.1 1 168 . 62 THR H H 8.496 0.02 1 169 . 62 THR CA C 60.128 0.1 1 170 . 62 THR N N 114.307 0.1 1 171 . 63 LEU H H 8.274 0.02 1 172 . 63 LEU CA C 53.033 0.1 1 173 . 63 LEU N N 123.668 0.1 1 174 . 64 ASN H H 8.228 0.02 1 175 . 64 ASN CA C 51.191 0.1 1 176 . 64 ASN N N 115.944 0.1 1 177 . 65 PRO CA C 62.188 0.1 1 178 . 66 VAL H H 8.117 0.02 1 179 . 66 VAL CA C 61.937 0.1 1 180 . 66 VAL N N 122.282 0.1 1 181 . 67 PHE H H 7.869 0.02 1 182 . 67 PHE CA C 59.724 0.1 1 183 . 67 PHE N N 124.413 0.1 1 184 . 68 ASN H H 9.030 0.02 1 185 . 68 ASN CA C 54.372 0.1 1 186 . 68 ASN N N 118.023 0.1 1 187 . 69 GLU H H 8.045 0.02 1 188 . 69 GLU CA C 56.231 0.1 1 189 . 69 GLU N N 117.203 0.1 1 190 . 70 GLN H H 8.190 0.02 1 191 . 70 GLN CA C 54.255 0.1 1 192 . 70 GLN N N 122.577 0.1 1 193 . 71 PHE H H 9.085 0.02 1 194 . 71 PHE CA C 55.635 0.1 1 195 . 71 PHE N N 125.310 0.1 1 196 . 72 THR H H 7.785 0.02 1 197 . 72 THR CA C 59.919 0.1 1 198 . 72 THR N N 115.132 0.1 1 199 . 73 PHE H H 9.041 0.02 1 200 . 73 PHE CA C 56.541 0.1 1 201 . 73 PHE N N 121.965 0.1 1 202 . 74 LYS CA C 56.593 0.1 1 203 . 75 VAL H H 7.619 0.02 1 204 . 75 VAL CA C 58.169 0.1 1 205 . 75 VAL N N 127.742 0.1 1 206 . 76 PRO CA C 62.892 0.1 1 207 . 77 TYR H H 8.650 0.02 1 208 . 77 TYR CA C 62.186 0.1 1 209 . 77 TYR N N 129.653 0.1 1 210 . 78 SER H H 8.539 0.02 1 211 . 78 SER CA C 60.444 0.1 1 212 . 78 SER N N 111.770 0.1 1 213 . 79 GLU H H 7.472 0.02 1 214 . 79 GLU CA C 55.674 0.1 1 215 . 79 GLU N N 120.185 0.1 1 216 . 80 LEU H H 7.375 0.02 1 217 . 80 LEU CA C 57.752 0.1 1 218 . 80 LEU N N 122.762 0.1 1 219 . 81 GLY H H 7.920 0.02 1 220 . 81 GLY CA C 47.038 0.1 1 221 . 81 GLY N N 103.992 0.1 1 222 . 82 GLY H H 7.457 0.02 1 223 . 82 GLY CA C 44.756 0.1 1 224 . 82 GLY N N 107.080 0.1 1 225 . 83 LYS H H 7.949 0.02 1 226 . 83 LYS CA C 54.223 0.1 1 227 . 83 LYS N N 120.099 0.1 1 228 . 84 THR H H 8.322 0.02 1 229 . 84 THR CA C 62.258 0.1 1 230 . 84 THR N N 119.512 0.1 1 231 . 85 LEU H H 8.485 0.02 1 232 . 85 LEU CA C 54.481 0.1 1 233 . 85 LEU N N 131.698 0.1 1 234 . 86 VAL H H 8.844 0.02 1 235 . 86 VAL CA C 61.639 0.1 1 236 . 86 VAL N N 128.967 0.1 1 237 . 87 MET H H 7.628 0.02 1 238 . 87 MET CA C 54.106 0.1 1 239 . 87 MET N N 123.688 0.1 1 240 . 88 ALA H H 8.933 0.02 1 241 . 88 ALA CA C 50.541 0.1 1 242 . 88 ALA N N 126.041 0.1 1 243 . 89 VAL H H 8.960 0.02 1 244 . 89 VAL CA C 61.113 0.1 1 245 . 89 VAL N N 124.024 0.1 1 246 . 90 TYR H H 8.835 0.02 1 247 . 90 TYR CA C 56.813 0.1 1 248 . 90 TYR N N 127.737 0.1 1 249 . 91 ASP H H 9.067 0.02 1 250 . 91 ASP CA C 52.011 0.1 1 251 . 91 ASP N N 118.185 0.1 1 252 . 92 PHE H H 9.306 0.02 1 253 . 92 PHE CA C 60.515 0.1 1 254 . 92 PHE N N 126.884 0.1 1 255 . 93 ASP H H 6.198 0.02 1 256 . 93 ASP CA C 52.957 0.1 1 257 . 93 ASP N N 132.246 0.1 1 258 . 95 PHE CA C 57.568 0.1 1 259 . 96 SER H H 7.537 0.02 1 260 . 96 SER CA C 57.014 0.1 1 261 . 96 SER N N 113.720 0.1 1 262 . 97 LYS H H 8.064 0.02 1 263 . 97 LYS CA C 56.870 0.1 1 264 . 97 LYS N N 121.424 0.1 1 265 . 98 HIS H H 8.597 0.02 1 266 . 98 HIS CA C 54.890 0.1 1 267 . 98 HIS N N 125.667 0.1 1 268 . 99 ASP H H 8.289 0.02 1 269 . 99 ASP CA C 54.346 0.1 1 270 . 99 ASP N N 125.178 0.1 1 271 . 100 ILE H H 8.494 0.02 1 272 . 100 ILE CA C 61.113 0.1 1 273 . 100 ILE N N 124.844 0.1 1 274 . 101 ILE H H 8.835 0.02 1 275 . 101 ILE CA C 63.933 0.1 1 276 . 101 ILE N N 127.737 0.1 1 277 . 102 GLY H H 7.331 0.02 1 278 . 102 GLY CA C 45.635 0.1 1 279 . 102 GLY N N 102.447 0.1 1 280 . 103 GLU H H 9.461 0.02 1 281 . 103 GLU CA C 54.580 0.1 1 282 . 103 GLU N N 118.513 0.1 1 283 . 104 PHE H H 8.612 0.02 1 284 . 104 PHE CA C 58.734 0.1 1 285 . 104 PHE N N 117.557 0.1 1 286 . 105 LYS H H 7.701 0.02 1 287 . 105 LYS CA C 54.161 0.1 1 288 . 105 LYS N N 120.985 0.1 1 289 . 106 VAL H H 9.283 0.02 1 290 . 106 VAL CA C 58.879 0.1 1 291 . 106 VAL N N 122.367 0.1 1 292 . 107 PRO CA C 62.613 0.1 1 293 . 108 MET H H 8.789 0.02 1 294 . 108 MET CA C 57.011 0.1 1 295 . 108 MET N N 127.635 0.1 1 296 . 109 ASN H H 8.403 0.02 1 297 . 109 ASN CA C 54.435 0.1 1 298 . 109 ASN N N 116.771 0.1 1 299 . 110 THR H H 7.602 0.02 1 300 . 110 THR CA C 61.520 0.1 1 301 . 110 THR N N 108.878 0.1 1 302 . 111 VAL H H 7.024 0.02 1 303 . 111 VAL CA C 62.225 0.1 1 304 . 111 VAL N N 124.670 0.1 1 305 . 112 ASP H H 8.383 0.02 1 306 . 112 ASP CA C 52.232 0.1 1 307 . 112 ASP N N 127.548 0.1 1 308 . 113 PHE H H 8.449 0.02 1 309 . 113 PHE CA C 60.271 0.1 1 310 . 113 PHE N N 123.747 0.1 1 311 . 114 GLY H H 9.029 0.02 1 312 . 114 GLY CA C 46.146 0.1 1 313 . 114 GLY N N 110.082 0.1 1 314 . 115 HIS H H 7.588 0.02 1 315 . 115 HIS CA C 54.449 0.1 1 316 . 115 HIS N N 117.501 0.1 1 317 . 116 VAL H H 8.407 0.02 1 318 . 116 VAL CA C 63.235 0.1 1 319 . 116 VAL N N 123.630 0.1 1 320 . 117 THR H H 8.539 0.02 1 321 . 117 THR CA C 61.885 0.1 1 322 . 117 THR N N 125.088 0.1 1 323 . 118 GLU H H 8.400 0.02 1 324 . 118 GLU CA C 55.603 0.1 1 325 . 118 GLU N N 126.877 0.1 1 326 . 119 GLU H H 8.185 0.02 1 327 . 119 GLU CA C 54.780 0.1 1 328 . 119 GLU N N 124.160 0.1 1 329 . 120 TRP H H 8.278 0.02 1 330 . 120 TRP CA C 56.155 0.1 1 331 . 120 TRP N N 119.862 0.1 1 332 . 121 ARG H H 9.130 0.02 1 333 . 121 ARG CA C 53.807 0.1 1 334 . 121 ARG N N 122.360 0.1 1 335 . 122 ASP H H 8.234 0.02 1 336 . 122 ASP CA C 54.349 0.1 1 337 . 122 ASP N N 123.007 0.1 1 338 . 123 LEU H H 8.418 0.02 1 339 . 123 LEU CA C 55.360 0.1 1 340 . 123 LEU N N 122.366 0.1 1 341 . 124 GLN H H 9.070 0.02 1 342 . 124 GLN CA C 53.672 0.1 1 343 . 124 GLN N N 120.073 0.1 1 344 . 125 SER H H 8.524 0.02 1 345 . 125 SER CA C 58.723 0.1 1 346 . 125 SER N N 116.342 0.1 1 347 . 126 ALA H H 8.689 0.02 1 348 . 126 ALA CA C 51.871 0.1 1 349 . 126 ALA N N 128.535 0.1 1 350 . 127 GLU H H 8.320 0.02 1 351 . 127 GLU CA C 56.635 0.1 1 352 . 127 GLU N N 122.215 0.1 1 353 . 128 LYS H H 7.906 0.02 1 354 . 128 LYS CA C 57.692 0.1 1 355 . 128 LYS N N 128.607 0.1 1 stop_ save_