data_19285 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Optimized Ratiometric Calcium Sensors For Functional In Vivo Imaging of Neurons and T-Lymphocytes ; _BMRB_accession_number 19285 _BMRB_flat_file_name bmr19285.str _Entry_type original _Submission_date 2013-06-04 _Accession_date 2013-06-04 _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 Russo Luigi . . 2 Becker Stefan . . 3 Griesinger Christian . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 143 "13C chemical shifts" 199 "15N chemical shifts" 69 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-05 update BMRB 'update entry citation' 2014-01-02 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Optimized ratiometric calcium sensors for functional in vivo imaging of neurons and T lymphocytes.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24390440 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Thestrup Thomas . . 2 Litzlbauer Julia . . 3 Bartholomaus Ingo . . 4 Mues Marsilius . . 5 Russo Luigi . . 6 Dana Hod . . 7 Kovalchuk Yuri . . 8 Liang Yajie . . 9 Kalamakis Georgios . . 10 Laukat Yvonne . . 11 Becker Stefan . . 12 Witte Gregor . . 13 Geiger Anselm . . 14 Allen Taylor . . 15 Rome Lawrence C. . 16 Chen Tsai-Wen . . 17 Kim Douglas S. . 18 Garaschuk Olga . . 19 Griesinger Christian . . 20 Griesbeck Oliver . . stop_ _Journal_abbreviation 'Nat. Methods' _Journal_name_full 'Nature methods' _Journal_volume 11 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 175 _Page_last 182 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Calcium Sensor' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Calcium Sensor' $entity 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 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 8066.708 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 69 _Mol_residue_sequence ; SEEELSECFRIFDKDGNGFI DREEFGDIIRLTGEQLTDED VDEIFGDSDTDKNGRIDFDE FLKMMENVQ ; loop_ _Residue_seq_code _Residue_label 1 SER 2 GLU 3 GLU 4 GLU 5 LEU 6 SER 7 GLU 8 CYS 9 PHE 10 ARG 11 ILE 12 PHE 13 ASP 14 LYS 15 ASP 16 GLY 17 ASN 18 GLY 19 PHE 20 ILE 21 ASP 22 ARG 23 GLU 24 GLU 25 PHE 26 GLY 27 ASP 28 ILE 29 ILE 30 ARG 31 LEU 32 THR 33 GLY 34 GLU 35 GLN 36 LEU 37 THR 38 ASP 39 GLU 40 ASP 41 VAL 42 ASP 43 GLU 44 ILE 45 PHE 46 GLY 47 ASP 48 SER 49 ASP 50 THR 51 ASP 52 LYS 53 ASN 54 GLY 55 ARG 56 ILE 57 ASP 58 PHE 59 ASP 60 GLU 61 PHE 62 LEU 63 LYS 64 MET 65 MET 66 GLU 67 ASN 68 VAL 69 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-02-23 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 PDB 2M97 "Optimized Ratiometric Calcium Sensors For Functional In Vivo Imaging Of Neurons And T-lymphocytes" 100.00 69 100.00 100.00 1.50e-38 GB AHD25944 "Twitch-2B [synthetic construct]" 100.00 556 97.10 98.55 3.57e-35 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'oyster toadfish' 8068 Eukaryota Metazoa Opsanus tau 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 $entity 'recombinant technology' . Escherichia coli . pRSETb 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 . mM '[U-13C; U-15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' TRIS 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CS-Rosetta _Saveframe_category software _Name CS-Rosetta _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Vernon, Baker and Bax' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 900 _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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' 0.1 . M pH 7 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 external direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0 external 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 HNCA' '3D CBCA(CO)NH' '3D HNCO' '3D HNHA' 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 'Calcium Sensor' _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 SER H H 8.747 0.010 1 2 1 1 SER C C 175.068 0.2 1 3 1 1 SER CA C 58.528 0.2 1 4 1 1 SER CB C 64.249 0.2 1 5 1 1 SER N N 118.618 0.1 1 6 2 2 GLU H H 8.881 0.010 1 7 2 2 GLU HA H 4.059 0.010 1 8 2 2 GLU C C 178.560 0.2 1 9 2 2 GLU CA C 59.898 0.2 1 10 2 2 GLU CB C 29.215 0.2 1 11 2 2 GLU N N 122.304 0.1 1 12 3 3 GLU H H 8.528 0.010 1 13 3 3 GLU HA H 4.155 0.010 1 14 3 3 GLU C C 179.048 0.2 1 15 3 3 GLU CA C 59.270 0.2 1 16 3 3 GLU CB C 29.343 0.2 1 17 3 3 GLU N N 120.033 0.1 1 18 4 4 GLU H H 8.101 0.010 1 19 4 4 GLU HA H 4.176 0.010 1 20 4 4 GLU C C 179.840 0.2 1 21 4 4 GLU CA C 58.953 0.2 1 22 4 4 GLU CB C 29.586 0.2 1 23 4 4 GLU N N 120.958 0.1 1 24 5 5 LEU H H 8.570 0.010 1 25 5 5 LEU HA H 4.395 0.010 1 26 5 5 LEU C C 179.432 0.2 1 27 5 5 LEU CA C 57.940 0.2 1 28 5 5 LEU CB C 41.647 0.2 1 29 5 5 LEU N N 120.900 0.1 1 30 6 6 SER H H 8.604 0.010 1 31 6 6 SER HA H 4.261 0.010 1 32 6 6 SER C C 176.745 0.2 1 33 6 6 SER CA C 61.992 0.2 1 34 6 6 SER CB C 62.341 0.2 1 35 6 6 SER N N 116.354 0.1 1 36 7 7 GLU H H 7.720 0.010 1 37 7 7 GLU HA H 4.190 0.010 1 38 7 7 GLU C C 178.189 0.2 1 39 7 7 GLU CA C 58.831 0.2 1 40 7 7 GLU CB C 28.965 0.2 1 41 7 7 GLU N N 122.072 0.1 1 42 8 8 CYS H H 8.019 0.010 1 43 8 8 CYS HA H 4.053 0.010 1 44 8 8 CYS C C 175.681 0.2 1 45 8 8 CYS CA C 62.437 0.2 1 46 8 8 CYS CB C 26.416 0.2 1 47 8 8 CYS N N 117.904 0.1 1 48 9 9 PHE H H 8.427 0.010 1 49 9 9 PHE HA H 3.351 0.010 1 50 9 9 PHE C C 175.681 0.2 1 51 9 9 PHE CA C 62.181 0.2 1 52 9 9 PHE CB C 39.277 0.2 1 53 9 9 PHE N N 119.590 0.1 1 54 10 10 ARG H H 7.558 0.010 1 55 10 10 ARG HA H 3.953 0.010 1 56 10 10 ARG C C 178.486 0.2 1 57 10 10 ARG CA C 58.967 0.2 1 58 10 10 ARG CB C 29.948 0.2 1 59 10 10 ARG N N 114.910 0.1 1 60 11 11 ILE H H 7.592 0.010 1 61 11 11 ILE HA H 3.582 0.010 1 62 11 11 ILE C C 178.112 0.2 1 63 11 11 ILE CA C 63.622 0.2 1 64 11 11 ILE CB C 37.340 0.2 1 65 11 11 ILE N N 118.349 0.1 1 66 12 12 PHE H H 7.554 0.010 1 67 12 12 PHE HA H 4.477 0.010 1 68 12 12 PHE C C 176.714 0.2 1 69 12 12 PHE CA C 58.669 0.2 1 70 12 12 PHE CB C 39.165 0.2 1 71 12 12 PHE N N 116.960 0.1 1 72 13 13 ASP H H 7.725 0.010 1 73 13 13 ASP HA H 4.474 0.010 1 74 13 13 ASP C C 176.772 0.2 1 75 13 13 ASP CA C 52.106 0.2 1 76 13 13 ASP CB C 37.794 0.2 1 77 13 13 ASP N N 119.667 0.1 1 78 14 14 LYS H H 7.577 0.010 1 79 14 14 LYS HA H 3.933 0.010 1 80 14 14 LYS C C 178.180 0.2 1 81 14 14 LYS CA C 59.277 0.2 1 82 14 14 LYS CB C 32.988 0.2 1 83 14 14 LYS N N 125.111 0.1 1 84 15 15 ASP H H 8.032 0.010 1 85 15 15 ASP HA H 4.588 0.010 1 86 15 15 ASP C C 177.680 0.2 1 87 15 15 ASP CA C 52.565 0.2 1 88 15 15 ASP CB C 39.322 0.2 1 89 15 15 ASP N N 114.010 0.1 1 90 16 16 GLY H H 7.713 0.010 1 91 16 16 GLY HA2 H 3.819 0.010 1 92 16 16 GLY HA3 H 3.819 0.010 1 93 16 16 GLY C C 175.043 0.2 1 94 16 16 GLY CA C 47.001 0.2 1 95 16 16 GLY N N 109.187 0.1 1 96 17 17 ASN H H 8.118 0.010 1 97 17 17 ASN HA H 4.600 0.010 1 98 17 17 ASN C C 176.026 0.2 1 99 17 17 ASN CA C 52.265 0.2 1 100 17 17 ASN CB C 37.340 0.2 1 101 17 17 ASN N N 118.569 0.1 1 102 18 18 GLY H H 10.596 0.010 1 103 18 18 GLY HA2 H 4.103 0.010 2 104 18 18 GLY HA3 H 3.453 0.010 2 105 18 18 GLY C C 172.479 0.2 1 106 18 18 GLY CA C 45.110 0.2 1 107 18 18 GLY N N 112.477 0.1 1 108 19 19 PHE H H 7.500 0.010 1 109 19 19 PHE HA H 5.291 0.010 1 110 19 19 PHE C C 173.646 0.2 1 111 19 19 PHE CA C 55.516 0.2 1 112 19 19 PHE CB C 43.196 0.2 1 113 19 19 PHE N N 113.792 0.1 1 114 20 20 ILE H H 9.988 0.010 1 115 20 20 ILE HA H 5.051 0.010 1 116 20 20 ILE C C 175.764 0.2 1 117 20 20 ILE CA C 58.933 0.2 1 118 20 20 ILE CB C 37.846 0.2 1 119 20 20 ILE N N 126.629 0.1 1 120 21 21 ASP H H 9.322 0.010 1 121 21 21 ASP HA H 5.124 0.010 1 122 21 21 ASP C C 175.686 0.2 1 123 21 21 ASP CA C 52.214 0.2 1 124 21 21 ASP CB C 41.907 0.2 1 125 21 21 ASP N N 129.797 0.1 1 126 22 22 ARG H H 8.564 0.010 1 127 22 22 ARG HA H 3.359 0.010 1 128 22 22 ARG C C 178.803 0.2 1 129 22 22 ARG CA C 58.193 0.2 1 130 22 22 ARG CB C 28.264 0.2 1 131 22 22 ARG N N 118.041 0.1 1 132 23 23 GLU H H 8.309 0.010 1 133 23 23 GLU HA H 4.108 0.010 1 134 23 23 GLU C C 180.100 0.2 1 135 23 23 GLU CA C 59.392 0.2 1 136 23 23 GLU CB C 28.950 0.2 1 137 23 23 GLU N N 122.771 0.1 1 138 24 24 GLU H H 9.062 0.010 1 139 24 24 GLU HA H 4.179 0.010 1 140 24 24 GLU C C 179.466 0.2 1 141 24 24 GLU CA C 58.237 0.2 1 142 24 24 GLU CB C 30.455 0.2 1 143 24 24 GLU N N 122.272 0.1 1 144 25 25 PHE H H 8.931 0.010 1 145 25 25 PHE HA H 4.050 0.010 1 146 25 25 PHE C C 176.876 0.2 1 147 25 25 PHE CA C 60.766 0.2 1 148 25 25 PHE CB C 40.514 0.2 1 149 25 25 PHE N N 118.985 0.1 1 150 26 26 GLY H H 7.891 0.010 1 151 26 26 GLY HA2 H 4.126 0.010 2 152 26 26 GLY HA3 H 3.652 0.010 2 153 26 26 GLY C C 175.475 0.2 1 154 26 26 GLY CA C 47.163 0.2 1 155 26 26 GLY N N 103.509 0.1 1 156 27 27 ASP H H 7.492 0.010 1 157 27 27 ASP HA H 4.545 0.010 1 158 27 27 ASP C C 177.555 0.2 1 159 27 27 ASP CA C 56.657 0.2 1 160 27 27 ASP CB C 40.521 0.2 1 161 27 27 ASP N N 119.470 0.1 1 162 28 28 ILE H H 7.290 0.010 1 163 28 28 ILE HA H 3.222 0.010 1 164 28 28 ILE C C 178.112 0.2 1 165 28 28 ILE CA C 63.693 0.2 1 166 28 28 ILE CB C 36.967 0.2 1 167 28 28 ILE N N 119.005 0.1 1 168 29 29 ILE H H 7.217 0.010 1 169 29 29 ILE HA H 3.792 0.010 1 170 29 29 ILE C C 178.396 0.2 1 171 29 29 ILE CA C 61.114 0.2 1 172 29 29 ILE CB C 36.103 0.2 1 173 29 29 ILE N N 118.036 0.1 1 174 30 30 ARG H H 7.748 0.010 1 175 30 30 ARG HA H 4.165 0.010 1 176 30 30 ARG C C 178.243 0.2 1 177 30 30 ARG CA C 58.528 0.2 1 178 30 30 ARG CB C 29.873 0.2 1 179 30 30 ARG N N 120.280 0.1 1 180 31 31 LEU H H 7.614 0.010 1 181 31 31 LEU HA H 4.211 0.010 1 182 31 31 LEU C C 178.573 0.2 1 183 31 31 LEU CA C 56.866 0.2 1 184 31 31 LEU CB C 41.900 0.2 1 185 31 31 LEU N N 119.077 0.1 1 186 32 32 THR H H 7.652 0.010 1 187 32 32 THR HA H 4.346 0.010 1 188 32 32 THR C C 175.796 0.2 1 189 32 32 THR CA C 62.532 0.2 1 190 32 32 THR CB C 70.251 0.2 1 191 32 32 THR N N 108.038 0.1 1 192 33 33 GLY H H 7.812 0.010 1 193 33 33 GLY HA2 H 4.003 0.010 1 194 33 33 GLY HA3 H 4.003 0.010 1 195 33 33 GLY C C 174.020 0.2 1 196 33 33 GLY CA C 45.617 0.2 1 197 33 33 GLY N N 109.261 0.1 1 198 34 34 GLU H H 7.857 0.010 1 199 34 34 GLU HA H 4.264 0.010 1 200 34 34 GLU C C 176.124 0.2 1 201 34 34 GLU CA C 56.198 0.2 1 202 34 34 GLU CB C 30.221 0.2 1 203 34 34 GLU N N 120.265 0.1 1 204 35 35 GLN H H 8.683 0.010 1 205 35 35 GLN HA H 4.319 0.010 1 206 35 35 GLN C C 174.957 0.2 1 207 35 35 GLN CA C 55.489 0.2 1 208 35 35 GLN CB C 27.772 0.2 1 209 35 35 GLN N N 122.159 0.1 1 210 36 36 LEU H H 7.790 0.010 1 211 36 36 LEU HA H 4.764 0.010 1 212 36 36 LEU C C 177.647 0.2 1 213 36 36 LEU CA C 53.868 0.2 1 214 36 36 LEU CB C 44.448 0.2 1 215 36 36 LEU N N 124.703 0.1 1 216 37 37 THR H H 9.146 0.010 1 217 37 37 THR HA H 4.485 0.010 1 218 37 37 THR C C 175.339 0.2 1 219 37 37 THR CA C 60.591 0.2 1 220 37 37 THR CB C 71.227 0.2 1 221 37 37 THR N N 114.475 0.1 1 222 38 38 ASP H H 8.857 0.010 1 223 38 38 ASP HA H 4.255 0.010 1 224 38 38 ASP C C 177.870 0.2 1 225 38 38 ASP CA C 57.889 0.2 1 226 38 38 ASP CB C 39.895 0.2 1 227 38 38 ASP N N 120.839 0.1 1 228 39 39 GLU H H 8.389 0.010 1 229 39 39 GLU HA H 4.120 0.010 1 230 39 39 GLU C C 179.052 0.2 1 231 39 39 GLU CA C 59.662 0.2 1 232 39 39 GLU CB C 28.823 0.2 1 233 39 39 GLU N N 118.596 0.1 1 234 40 40 ASP H H 7.768 0.010 1 235 40 40 ASP HA H 4.460 0.010 1 236 40 40 ASP C C 179.307 0.2 1 237 40 40 ASP CA C 57.164 0.2 1 238 40 40 ASP CB C 41.229 0.2 1 239 40 40 ASP N N 121.412 0.1 1 240 41 41 VAL H H 8.215 0.010 1 241 41 41 VAL HA H 3.605 0.010 1 242 41 41 VAL C C 177.685 0.2 1 243 41 41 VAL CA C 67.286 0.2 1 244 41 41 VAL CB C 31.498 0.2 1 245 41 41 VAL N N 121.053 0.1 1 246 42 42 ASP H H 8.527 0.010 1 247 42 42 ASP HA H 4.213 0.010 1 248 42 42 ASP C C 179.444 0.2 1 249 42 42 ASP CA C 57.744 0.2 1 250 42 42 ASP CB C 40.082 0.2 1 251 42 42 ASP N N 120.507 0.1 1 252 43 43 GLU H H 7.758 0.010 1 253 43 43 GLU HA H 4.119 0.010 1 254 43 43 GLU C C 178.328 0.2 1 255 43 43 GLU CA C 59.264 0.2 1 256 43 43 GLU CB C 29.277 0.2 1 257 43 43 GLU N N 121.091 0.1 1 258 44 44 ILE H H 7.934 0.010 1 259 44 44 ILE HA H 3.957 0.010 1 260 44 44 ILE C C 179.412 0.2 1 261 44 44 ILE CA C 64.747 0.2 1 262 44 44 ILE CB C 38.919 0.2 1 263 44 44 ILE N N 120.248 0.1 1 264 45 45 PHE H H 9.019 0.010 1 265 45 45 PHE HA H 3.126 0.010 1 266 45 45 PHE C C 176.732 0.2 1 267 45 45 PHE CA C 62.039 0.2 1 268 45 45 PHE CB C 38.562 0.2 1 269 45 45 PHE N N 124.028 0.1 1 270 46 46 GLY H H 8.219 0.010 1 271 46 46 GLY HA2 H 3.945 0.010 1 272 46 46 GLY HA3 H 3.945 0.010 1 273 46 46 GLY C C 176.365 0.2 1 274 46 46 GLY CA C 47.055 0.2 1 275 46 46 GLY N N 104.229 0.1 1 276 47 47 ASP H H 8.106 0.010 1 277 47 47 ASP HA H 4.343 0.010 1 278 47 47 ASP C C 178.101 0.2 1 279 47 47 ASP CA C 56.235 0.2 1 280 47 47 ASP CB C 40.558 0.2 1 281 47 47 ASP N N 119.686 0.1 1 282 48 48 SER H H 7.567 0.010 1 283 48 48 SER HA H 4.281 0.010 1 284 48 48 SER C C 173.432 0.2 1 285 48 48 SER CA C 59.878 0.2 1 286 48 48 SER CB C 63.709 0.2 1 287 48 48 SER N N 113.923 0.1 1 288 49 49 ASP H H 7.323 0.010 1 289 49 49 ASP HA H 4.424 0.010 1 290 49 49 ASP C C 177.055 0.2 1 291 49 49 ASP CA C 51.836 0.2 1 292 49 49 ASP CB C 38.427 0.2 1 293 49 49 ASP N N 121.595 0.1 1 294 50 50 THR H H 7.841 0.010 1 295 50 50 THR HA H 3.863 0.010 1 296 50 50 THR C C 176.041 0.2 1 297 50 50 THR CA C 65.351 0.2 1 298 50 50 THR CB C 68.597 0.2 1 299 50 50 THR N N 119.204 0.1 1 300 51 51 ASP H H 7.972 0.010 1 301 51 51 ASP HA H 4.607 0.010 1 302 51 51 ASP C C 175.994 0.2 1 303 51 51 ASP CA C 52.795 0.2 1 304 51 51 ASP CB C 39.098 0.2 1 305 51 51 ASP N N 117.233 0.1 1 306 52 52 LYS H H 7.729 0.010 1 307 52 52 LYS HA H 3.961 0.010 1 308 52 52 LYS C C 176.126 0.2 1 309 52 52 LYS CA C 56.238 0.2 1 310 52 52 LYS CB C 28.711 0.2 1 311 52 52 LYS N N 113.938 0.1 1 312 53 53 ASN H H 8.193 0.010 1 313 53 53 ASN HA H 4.764 0.010 1 314 53 53 ASN C C 177.056 0.2 1 315 53 53 ASN CA C 51.626 0.2 1 316 53 53 ASN CB C 37.742 0.2 1 317 53 53 ASN N N 117.127 0.1 1 318 54 54 GLY H H 10.782 0.010 1 319 54 54 GLY HA2 H 4.161 0.010 2 320 54 54 GLY HA3 H 3.605 0.010 2 321 54 54 GLY C C 172.983 0.2 1 322 54 54 GLY CA C 45.671 0.2 1 323 54 54 GLY N N 113.327 0.1 1 324 55 55 ARG H H 7.501 0.010 1 325 55 55 ARG HA H 4.826 0.010 1 326 55 55 ARG C C 173.745 0.2 1 327 55 55 ARG CA C 54.044 0.2 1 328 55 55 ARG CB C 33.457 0.2 1 329 55 55 ARG N N 115.634 0.1 1 330 56 56 ILE H H 9.592 0.010 1 331 56 56 ILE HA H 5.127 0.010 1 332 56 56 ILE C C 175.886 0.2 1 333 56 56 ILE CA C 58.892 0.2 1 334 56 56 ILE CB C 36.907 0.2 1 335 56 56 ILE N N 127.446 0.1 1 336 57 57 ASP H H 9.267 0.010 1 337 57 57 ASP HA H 5.185 0.010 1 338 57 57 ASP C C 175.630 0.2 1 339 57 57 ASP CA C 52.329 0.2 1 340 57 57 ASP CB C 42.175 0.2 1 341 57 57 ASP N N 129.499 0.1 1 342 58 58 PHE H H 8.799 0.010 1 343 58 58 PHE HA H 3.761 0.010 1 344 58 58 PHE C C 176.306 0.2 1 345 58 58 PHE CA C 61.806 0.2 1 346 58 58 PHE CB C 38.539 0.2 1 347 58 58 PHE N N 118.391 0.1 1 348 59 59 ASP H H 7.930 0.010 1 349 59 59 ASP HA H 4.167 0.010 1 350 59 59 ASP C C 179.808 0.2 1 351 59 59 ASP CA C 57.781 0.2 1 352 59 59 ASP CB C 41.399 0.2 1 353 59 59 ASP N N 118.077 0.1 1 354 60 60 GLU H H 7.331 0.010 1 355 60 60 GLU HA H 3.967 0.010 1 356 60 60 GLU C C 180.287 0.2 1 357 60 60 GLU CA C 58.326 0.2 1 358 60 60 GLU CB C 29.925 0.2 1 359 60 60 GLU N N 117.047 0.1 1 360 61 61 PHE H H 9.079 0.010 1 361 61 61 PHE HA H 4.155 0.010 1 362 61 61 PHE C C 176.012 0.2 1 363 61 61 PHE CA C 61.100 0.2 1 364 61 61 PHE CB C 39.493 0.2 1 365 61 61 PHE N N 124.075 0.1 1 366 62 62 LEU H H 8.416 0.010 1 367 62 62 LEU HA H 3.501 0.010 1 368 62 62 LEU C C 179.855 0.2 1 369 62 62 LEU CA C 58.109 0.2 1 370 62 62 LEU CB C 40.495 0.2 1 371 62 62 LEU N N 119.964 0.1 1 372 63 63 LYS H H 8.804 0.010 1 373 63 63 LYS HA H 4.060 0.010 1 374 63 63 LYS C C 178.875 0.2 1 375 63 63 LYS CA C 58.288 0.2 1 376 63 63 LYS CB C 31.683 0.2 1 377 63 63 LYS N N 121.221 0.1 1 378 64 64 MET H H 7.895 0.010 1 379 64 64 MET HA H 4.108 0.010 1 380 64 64 MET C C 178.427 0.2 1 381 64 64 MET CA C 58.374 0.2 1 382 64 64 MET CB C 32.200 0.2 1 383 64 64 MET N N 119.896 0.1 1 384 65 65 MET H H 7.859 0.010 1 385 65 65 MET HA H 4.337 0.010 1 386 65 65 MET C C 178.184 0.2 1 387 65 65 MET CA C 55.118 0.2 1 388 65 65 MET CB C 30.790 0.2 1 389 65 65 MET N N 116.299 0.1 1 390 66 66 GLU H H 7.568 0.010 1 391 66 66 GLU HA H 4.091 0.010 1 392 66 66 GLU C C 177.017 0.2 1 393 66 66 GLU CA C 58.092 0.2 1 394 66 66 GLU CB C 29.619 0.2 1 395 66 66 GLU N N 119.624 0.1 1 396 67 67 ASN H H 7.819 0.010 1 397 67 67 ASN HA H 4.776 0.010 1 398 67 67 ASN C C 175.231 0.2 1 399 67 67 ASN CA C 53.440 0.2 1 400 67 67 ASN CB C 39.284 0.2 1 401 67 67 ASN N N 116.153 0.1 1 402 68 68 VAL H H 7.641 0.010 1 403 68 68 VAL HA H 4.147 0.010 1 404 68 68 VAL C C 175.101 0.2 1 405 68 68 VAL CA C 62.576 0.2 1 406 68 68 VAL CB C 32.250 0.2 1 407 68 68 VAL N N 119.217 0.1 1 408 69 69 GLN H H 7.827 0.010 1 409 69 69 GLN HA H 4.155 0.010 1 410 69 69 GLN CA C 57.228 0.2 1 411 69 69 GLN N N 127.878 0.1 1 stop_ save_