data_25119 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignments for human cardiac troponin I, residues 1-73, bound to cardiac troponin C ; _BMRB_accession_number 25119 _BMRB_flat_file_name bmr25119.str _Entry_type original _Submission_date 2014-07-31 _Accession_date 2014-07-31 _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 Hwang Peter . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 369 "13C chemical shifts" 282 "15N chemical shifts" 67 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-09-03 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 25118 cTnI[1-73] 25120 cTnC-cTnI[1-73]-cTnI[144-163] stop_ _Original_release_date 2014-09-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'cTnI[1-73] bound to cTnC' _Citation_status submitted _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hwang Peter . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name cTnI[1-73]-cTnC _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label cTnI[1-73]-cTnC $cTnI_1-73 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_cTnI_1-73 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common cTnI[1-73] _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 80 _Mol_residue_sequence ; LADGSSDAAREPRPAPAPIR RRSSNYRAYATEPHAKKKSK ISASRKLQLKTLLLQIAKQE LEREAEERRGEKGRHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 LEU 2 2 ALA 3 3 ASP 4 4 GLY 5 5 SER 6 6 SER 7 7 ASP 8 8 ALA 9 9 ALA 10 10 ARG 11 11 GLU 12 12 PRO 13 13 ARG 14 14 PRO 15 15 ALA 16 16 PRO 17 17 ALA 18 18 PRO 19 19 ILE 20 20 ARG 21 21 ARG 22 22 ARG 23 23 SER 24 24 SER 25 25 ASN 26 26 TYR 27 27 ARG 28 28 ALA 29 29 TYR 30 30 ALA 31 31 THR 32 32 GLU 33 33 PRO 34 34 HIS 35 35 ALA 36 36 LYS 37 37 LYS 38 38 LYS 39 39 SER 40 40 LYS 41 41 ILE 42 42 SER 43 43 ALA 44 44 SER 45 45 ARG 46 46 LYS 47 47 LEU 48 48 GLN 49 49 LEU 50 50 LYS 51 51 THR 52 52 LEU 53 53 LEU 54 54 LEU 55 55 GLN 56 56 ILE 57 57 ALA 58 58 LYS 59 59 GLN 60 60 GLU 61 61 LEU 62 62 GLU 63 63 ARG 64 64 GLU 65 65 ALA 66 66 GLU 67 67 GLU 68 68 ARG 69 69 ARG 70 70 GLY 71 71 GLU 72 72 LYS 73 73 GLY 74 74 ARG 75 75 HIS 76 76 HIS 77 77 HIS 78 78 HIS 79 79 HIS 80 80 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 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 25118 cTnI[1-73] 100.00 80 100.00 100.00 5.16e-47 DBJ BAD97171 "troponin I, cardiac variant [Homo sapiens]" 92.50 210 98.65 100.00 5.31e-41 EMBL CAA38102 "unnamed protein product [Homo sapiens]" 92.50 210 98.65 100.00 5.55e-41 EMBL CAA62301 "cardiac troponin I [Homo sapiens]" 92.50 210 98.65 100.00 5.31e-41 EMBL CAG46782 "TNNI3 [Homo sapiens]" 92.50 210 98.65 100.00 5.31e-41 EMBL CAG46809 "TNNI3 [Homo sapiens]" 92.50 210 98.65 100.00 4.72e-41 GB AAA16157 "cardiac troponin I [Homo sapiens]" 92.50 210 98.65 100.00 5.31e-41 GB AAH96165 "Troponin I type 3 (cardiac) [Homo sapiens]" 92.50 210 98.65 100.00 5.31e-41 GB AAH96166 "Troponin I type 3 (cardiac) [Homo sapiens]" 92.50 210 98.65 100.00 5.31e-41 GB AAH96167 "Troponin I type 3 (cardiac) [Homo sapiens]" 92.50 210 98.65 100.00 5.31e-41 GB AAH99631 "Troponin I type 3 (cardiac) [Homo sapiens]" 92.50 210 98.65 100.00 5.31e-41 PRF 1616225A "troponin I" 92.50 210 98.65 100.00 5.55e-41 REF NP_000354 "troponin I, cardiac muscle [Homo sapiens]" 92.50 210 98.65 100.00 5.31e-41 REF XP_003807165 "PREDICTED: troponin I, cardiac muscle [Pan paniscus]" 92.50 210 98.65 100.00 5.31e-41 REF XP_004061509 "PREDICTED: troponin I, cardiac muscle [Gorilla gorilla gorilla]" 92.50 171 97.30 98.65 5.27e-39 REF XP_009434690 "PREDICTED: troponin I, cardiac muscle [Pan troglodytes]" 87.50 239 100.00 100.00 7.25e-37 SP P19429 "RecName: Full=Troponin I, cardiac muscle; AltName: Full=Cardiac troponin I" 92.50 210 98.65 100.00 5.31e-41 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $cTnI_1-73 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 $cTnI_1-73 'recombinant technology' . Escherichia coli . pET-PagP 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 $cTnI_1-73 0.5 mM '[U-100% 13C; U-100% 15N]' cTnC 0.5 mM 'natural abundance' H20 95 % 'natural abundance' D20 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . 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_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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 temperature 313 . K pH 6.2 . pH pressure 1 . atm 'ionic strength' 0.15 . M 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 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 '3D 1H-15N NOESY' '3D 1H-13C NOESY' 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 cTnI[1-73]-cTnC _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 LEU HD1 H 0.941 . 2 2 1 1 LEU HD2 H 0.974 . 2 3 1 1 LEU CD1 C 23.774 . 2 4 1 1 LEU CD2 C 24.492 . 2 5 2 2 ALA HA H 4.407 . 1 6 2 2 ALA HB H 1.392 . 1 7 2 2 ALA C C 176.944 . 1 8 2 2 ALA CA C 52.450 . 1 9 2 2 ALA CB C 18.980 . 1 10 3 3 ASP H H 8.283 . 1 11 3 3 ASP HA H 4.617 . 1 12 3 3 ASP HB2 H 2.698 . 2 13 3 3 ASP C C 176.865 . 1 14 3 3 ASP CA C 54.340 . 1 15 3 3 ASP CB C 41.259 . 1 16 3 3 ASP N N 120.206 . 1 17 4 4 GLY H H 8.361 . 1 18 4 4 GLY HA2 H 3.998 . 2 19 4 4 GLY C C 174.625 . 1 20 4 4 GLY CA C 45.509 . 1 21 4 4 GLY N N 109.658 . 1 22 5 5 SER H H 8.204 . 1 23 5 5 SER HA H 4.491 . 1 24 5 5 SER HB2 H 3.928 . 2 25 5 5 SER C C 174.920 . 1 26 5 5 SER CA C 58.792 . 1 27 5 5 SER CB C 63.826 . 1 28 5 5 SER N N 115.853 . 1 29 6 6 SER H H 8.332 . 1 30 6 6 SER HA H 4.490 . 1 31 6 6 SER HB2 H 3.916 . 2 32 6 6 SER C C 174.496 . 1 33 6 6 SER CA C 58.645 . 1 34 6 6 SER CB C 63.961 . 1 35 6 6 SER N N 117.507 . 1 36 7 7 ASP H H 8.260 . 1 37 7 7 ASP HA H 4.596 . 1 38 7 7 ASP HB2 H 2.668 . 2 39 7 7 ASP C C 176.233 . 1 40 7 7 ASP CA C 54.680 . 1 41 7 7 ASP CB C 41.222 . 1 42 7 7 ASP N N 122.423 . 1 43 8 8 ALA H H 8.055 . 1 44 8 8 ALA HA H 4.251 . 1 45 8 8 ALA HB H 1.398 . 1 46 8 8 ALA C C 177.627 . 1 47 8 8 ALA CA C 52.799 . 1 48 8 8 ALA CB C 19.003 . 1 49 8 8 ALA N N 124.040 . 1 50 9 9 ALA H H 8.054 . 1 51 9 9 ALA HA H 4.294 . 1 52 9 9 ALA HB H 1.398 . 1 53 9 9 ALA C C 177.653 . 1 54 9 9 ALA CA C 52.496 . 1 55 9 9 ALA CB C 19.078 . 1 56 9 9 ALA N N 122.091 . 1 57 10 10 ARG H H 7.984 . 1 58 10 10 ARG HA H 4.331 . 1 59 10 10 ARG HB2 H 1.749 . 2 60 10 10 ARG HB3 H 1.861 . 2 61 10 10 ARG HG2 H 1.628 . 2 62 10 10 ARG HD2 H 3.217 . 2 63 10 10 ARG C C 175.987 . 1 64 10 10 ARG CA C 55.942 . 1 65 10 10 ARG CB C 30.945 . 1 66 10 10 ARG CG C 27.179 . 1 67 10 10 ARG CD C 43.372 . 1 68 10 10 ARG N N 119.485 . 1 69 11 11 GLU H H 8.160 . 1 70 11 11 GLU HA H 4.573 . 1 71 11 11 GLU HB2 H 1.905 . 2 72 11 11 GLU HB3 H 2.028 . 2 73 11 11 GLU HG2 H 2.266 . 2 74 11 11 GLU C C 174.366 . 1 75 11 11 GLU CA C 54.396 . 1 76 11 11 GLU CB C 29.791 . 1 77 11 11 GLU CG C 35.913 . 1 78 11 11 GLU N N 122.795 . 1 79 12 12 PRO HA H 4.425 . 1 80 12 12 PRO HB2 H 1.887 . 2 81 12 12 PRO HB3 H 2.258 . 2 82 12 12 PRO HG2 H 2.007 . 2 83 12 12 PRO HD2 H 3.779 . 2 84 12 12 PRO HD3 H 3.618 . 2 85 12 12 PRO C C 176.568 . 1 86 12 12 PRO CA C 63.019 . 1 87 12 12 PRO CB C 32.024 . 1 88 12 12 PRO CG C 27.394 . 1 89 12 12 PRO CD C 50.686 . 1 90 13 13 ARG H H 8.275 . 1 91 13 13 ARG HA H 4.419 . 9 92 13 13 ARG C C 174.419 . 1 93 13 13 ARG CA C 53.733 . 1 94 13 13 ARG CB C 30.471 . 1 95 13 13 ARG N N 122.081 . 1 96 14 14 PRO HA H 4.428 . 1 97 14 14 PRO HB2 H 1.887 . 2 98 14 14 PRO HB3 H 2.258 . 2 99 14 14 PRO HG2 H 2.007 . 2 100 14 14 PRO HD2 H 3.618 . 2 101 14 14 PRO HD3 H 3.779 . 2 102 14 14 PRO C C 176.200 . 1 103 14 14 PRO CA C 62.967 . 1 104 14 14 PRO CB C 32.011 . 1 105 14 14 PRO CG C 27.469 . 1 106 14 14 PRO CD C 50.686 . 1 107 15 15 ALA H H 8.273 . 1 108 15 15 ALA HA H 4.565 . 1 109 15 15 ALA HB H 1.361 . 1 110 15 15 ALA C C 175.465 . 1 111 15 15 ALA CA C 50.446 . 1 112 15 15 ALA CB C 18.281 . 1 113 15 15 ALA N N 125.657 . 1 114 16 16 PRO HA H 4.428 . 1 115 16 16 PRO HB2 H 1.887 . 2 116 16 16 PRO HB3 H 2.258 . 2 117 16 16 PRO HG2 H 2.007 . 2 118 16 16 PRO HD2 H 3.618 . 2 119 16 16 PRO HD3 H 3.779 . 2 120 16 16 PRO C C 176.330 . 1 121 16 16 PRO CA C 62.967 . 1 122 16 16 PRO CB C 32.011 . 1 123 16 16 PRO CG C 27.469 . 1 124 16 16 PRO CD C 50.686 . 1 125 17 17 ALA H H 8.215 . 1 126 17 17 ALA HA H 4.565 . 1 127 17 17 ALA HB H 1.356 . 1 128 17 17 ALA C C 175.617 . 1 129 17 17 ALA CA C 50.446 . 1 130 17 17 ALA CB C 18.229 . 1 131 17 17 ALA N N 125.398 . 1 132 18 18 PRO HA H 4.442 . 1 133 18 18 PRO HB2 H 1.885 . 2 134 18 18 PRO HB3 H 2.256 . 2 135 18 18 PRO HG2 H 2.021 . 2 136 18 18 PRO HD2 H 3.618 . 2 137 18 18 PRO HD3 H 3.783 . 2 138 18 18 PRO C C 176.774 . 1 139 18 18 PRO CA C 63.072 . 1 140 18 18 PRO CB C 32.029 . 1 141 18 18 PRO CG C 27.376 . 1 142 18 18 PRO CD C 50.470 . 1 143 19 19 ILE H H 8.035 . 1 144 19 19 ILE HA H 4.099 . 1 145 19 19 ILE HB H 1.825 . 1 146 19 19 ILE HG12 H 1.496 . 2 147 19 19 ILE HG13 H 1.199 . 2 148 19 19 ILE HG2 H 0.882 . 1 149 19 19 ILE HD1 H 0.862 . 1 150 19 19 ILE C C 176.196 . 1 151 19 19 ILE CA C 61.108 . 1 152 19 19 ILE CB C 38.686 . 1 153 19 19 ILE CG1 C 27.470 . 1 154 19 19 ILE CG2 C 17.570 . 1 155 19 19 ILE CD1 C 12.940 . 1 156 19 19 ILE N N 120.508 . 1 157 20 20 ARG H H 8.256 . 1 158 20 20 ARG HA H 4.340 . 1 159 20 20 ARG HB2 H 1.761 . 2 160 20 20 ARG HB3 H 1.837 . 2 161 20 20 ARG HG2 H 1.603 . 2 162 20 20 ARG HD2 H 3.200 . 2 163 20 20 ARG C C 175.930 . 1 164 20 20 ARG CA C 55.885 . 1 165 20 20 ARG CB C 30.935 . 1 166 20 20 ARG CG C 27.242 . 1 167 20 20 ARG CD C 43.257 . 1 168 20 20 ARG N N 124.974 . 1 169 21 21 ARG H H 8.282 . 1 170 21 21 ARG HA H 4.325 . 1 171 21 21 ARG HB2 H 1.788 . 2 172 21 21 ARG HB3 H 1.861 . 2 173 21 21 ARG HG2 H 1.605 . 2 174 21 21 ARG HD2 H 3.197 . 2 175 21 21 ARG C C 176.504 . 1 176 21 21 ARG CA C 56.056 . 1 177 21 21 ARG CB C 30.945 . 1 178 21 21 ARG CG C 27.391 . 1 179 21 21 ARG CD C 43.533 . 1 180 21 21 ARG N N 122.607 . 1 181 22 22 ARG H H 8.370 . 1 182 22 22 ARG HA H 4.354 . 1 183 22 22 ARG HB2 H 1.754 . 2 184 22 22 ARG HB3 H 1.861 . 2 185 22 22 ARG HG2 H 1.633 . 2 186 22 22 ARG HD2 H 3.148 . 2 187 22 22 ARG C C 176.264 . 1 188 22 22 ARG CA C 55.973 . 1 189 22 22 ARG CB C 30.917 . 1 190 22 22 ARG CG C 27.197 . 1 191 22 22 ARG CD C 43.287 . 1 192 22 22 ARG N N 122.654 . 1 193 23 23 SER H H 8.336 . 1 194 23 23 SER HA H 4.476 . 1 195 23 23 SER HB2 H 3.876 . 2 196 23 23 SER HB3 H 3.918 . 2 197 23 23 SER C C 174.697 . 1 198 23 23 SER CA C 58.247 . 1 199 23 23 SER CB C 63.859 . 1 200 23 23 SER N N 116.990 . 1 201 24 24 SER HA H 4.433 . 1 202 24 24 SER HB2 H 3.824 . 2 203 24 24 SER HB3 H 3.876 . 2 204 24 24 SER C C 174.245 . 1 205 24 24 SER CA C 58.560 . 1 206 24 24 SER CB C 63.657 . 1 207 25 25 ASN H H 8.326 . 1 208 25 25 ASN HA H 4.699 . 1 209 25 25 ASN HB2 H 2.774 . 2 210 25 25 ASN HB3 H 2.692 . 2 211 25 25 ASN HD21 H 7.488 . 2 212 25 25 ASN HD22 H 6.828 . 2 213 25 25 ASN C C 174.831 . 1 214 25 25 ASN CA C 53.267 . 1 215 25 25 ASN CB C 38.685 . 1 216 25 25 ASN N N 120.172 . 1 217 26 26 TYR H H 7.972 . 1 218 26 26 TYR HA H 4.481 . 1 219 26 26 TYR HB2 H 2.989 . 2 220 26 26 TYR HD1 H 7.069 . 3 221 26 26 TYR HE1 H 6.806 . 3 222 26 26 TYR C C 175.532 . 1 223 26 26 TYR CA C 58.366 . 1 224 26 26 TYR CB C 38.629 . 1 225 26 26 TYR CD1 C 59.816 . 1 226 26 26 TYR N N 120.673 . 1 227 27 27 ARG H H 7.945 . 1 228 27 27 ARG HA H 4.158 . 1 229 27 27 ARG HB2 H 1.604 . 2 230 27 27 ARG HB3 H 1.680 . 2 231 27 27 ARG HG2 H 1.454 . 2 232 27 27 ARG HG3 H 1.605 . 2 233 27 27 ARG HD2 H 3.128 . 2 234 27 27 ARG C C 175.359 . 1 235 27 27 ARG CA C 55.785 . 1 236 27 27 ARG CB C 30.769 . 1 237 27 27 ARG CG C 26.994 . 1 238 27 27 ARG CD C 43.236 . 1 239 27 27 ARG N N 122.768 . 1 240 28 28 ALA H H 7.968 . 1 241 28 28 ALA HA H 4.179 . 1 242 28 28 ALA HB H 1.276 . 1 243 28 28 ALA C C 177.221 . 1 244 28 28 ALA CA C 52.487 . 1 245 28 28 ALA CB C 19.084 . 1 246 28 28 ALA N N 124.402 . 1 247 29 29 TYR H H 7.841 . 1 248 29 29 TYR HA H 4.519 . 1 249 29 29 TYR HB2 H 3.061 . 2 250 29 29 TYR HB3 H 2.925 . 2 251 29 29 TYR HD1 H 7.092 . 3 252 29 29 TYR HE1 H 6.944 . 3 253 29 29 TYR C C 175.501 . 1 254 29 29 TYR CA C 57.552 . 1 255 29 29 TYR CB C 38.771 . 1 256 29 29 TYR CD1 C 59.684 . 1 257 29 29 TYR N N 118.283 . 1 258 30 30 ALA H H 8.044 . 1 259 30 30 ALA HA H 4.352 . 1 260 30 30 ALA HB H 1.357 . 1 261 30 30 ALA C C 177.443 . 1 262 30 30 ALA CA C 52.453 . 1 263 30 30 ALA CB C 19.539 . 1 264 30 30 ALA N N 124.589 . 1 265 31 31 THR H H 7.918 . 1 266 31 31 THR HA H 4.308 . 1 267 31 31 THR HB H 4.198 . 1 268 31 31 THR HG2 H 1.187 . 1 269 31 31 THR CA C 61.513 . 1 270 31 31 THR CB C 69.747 . 1 271 31 31 THR CG2 C 21.682 . 1 272 31 31 THR N N 112.440 . 1 273 32 32 GLU H H 8.202 . 1 274 32 32 GLU HA H 4.577 . 1 275 32 32 GLU HB2 H 1.910 . 2 276 32 32 GLU HB3 H 2.016 . 2 277 32 32 GLU HG2 H 2.269 . 2 278 32 32 GLU CA C 54.320 . 1 279 32 32 GLU CB C 29.791 . 1 280 32 32 GLU CG C 35.913 . 1 281 32 32 GLU N N 124.223 . 1 282 33 33 PRO HA H 4.332 . 1 283 33 33 PRO HB2 H 1.791 . 2 284 33 33 PRO HB3 H 2.215 . 2 285 33 33 PRO HG2 H 1.954 . 2 286 33 33 PRO HD2 H 3.671 . 2 287 33 33 PRO HD3 H 3.765 . 2 288 33 33 PRO C C 176.084 . 1 289 33 33 PRO CA C 63.521 . 1 290 33 33 PRO CB C 32.001 . 1 291 33 33 PRO CG C 27.320 . 1 292 33 33 PRO CD C 50.680 . 1 293 34 34 HIS H H 8.363 . 1 294 34 34 HIS HA H 4.509 . 1 295 34 34 HIS HB2 H 2.926 . 2 296 34 34 HIS HB3 H 3.063 . 2 297 34 34 HIS C C 174.687 . 1 298 34 34 HIS CA C 55.807 . 1 299 34 34 HIS CB C 29.910 . 1 300 34 34 HIS N N 118.077 . 1 301 35 35 ALA H H 8.044 . 1 302 35 35 ALA HA H 4.360 . 1 303 35 35 ALA HB H 1.359 . 1 304 35 35 ALA C C 177.514 . 1 305 35 35 ALA CA C 52.615 . 1 306 35 35 ALA CB C 18.281 . 1 307 35 35 ALA N N 124.573 . 1 308 36 36 LYS H H 8.248 . 1 309 36 36 LYS HA H 4.296 . 1 310 36 36 LYS HB2 H 1.745 . 2 311 36 36 LYS HB3 H 1.826 . 2 312 36 36 LYS HG2 H 1.459 . 2 313 36 36 LYS HG3 H 1.400 . 2 314 36 36 LYS HD2 H 1.680 . 2 315 36 36 LYS HE2 H 2.980 . 2 316 36 36 LYS C C 176.467 . 1 317 36 36 LYS CA C 56.349 . 1 318 36 36 LYS CB C 33.191 . 1 319 36 36 LYS CG C 24.890 . 9 320 36 36 LYS CD C 29.114 . 1 321 36 36 LYS N N 120.751 . 1 322 37 37 LYS H H 8.294 . 1 323 37 37 LYS HA H 4.312 . 1 324 37 37 LYS HB2 H 1.742 . 2 325 37 37 LYS HB3 H 1.817 . 2 326 37 37 LYS HG2 H 1.459 . 2 327 37 37 LYS HG3 H 1.476 . 2 328 37 37 LYS HD2 H 1.680 . 2 329 37 37 LYS HE2 H 2.991 . 2 330 37 37 LYS C C 176.482 . 1 331 37 37 LYS CA C 56.171 . 1 332 37 37 LYS CB C 33.079 . 1 333 37 37 LYS CG C 24.870 . 1 334 37 37 LYS CD C 29.174 . 1 335 37 37 LYS CE C 41.904 . 1 336 37 37 LYS N N 123.308 . 1 337 38 38 LYS H H 8.189 . 1 338 38 38 LYS HA H 4.332 . 1 339 38 38 LYS HB2 H 1.742 . 2 340 38 38 LYS HB3 H 1.819 . 2 341 38 38 LYS HG2 H 1.400 . 2 342 38 38 LYS HG3 H 1.450 . 2 343 38 38 LYS HD2 H 1.682 . 2 344 38 38 LYS HE2 H 2.990 . 2 345 38 38 LYS C C 176.383 . 1 346 38 38 LYS CA C 56.314 . 1 347 38 38 LYS CB C 33.172 . 1 348 38 38 LYS CG C 24.771 . 1 349 38 38 LYS CD C 28.938 . 1 350 38 38 LYS CE C 41.840 . 1 351 38 38 LYS N N 122.700 . 1 352 39 39 SER H H 8.266 . 1 353 39 39 SER HA H 4.555 . 1 354 39 39 SER HB2 H 3.844 . 2 355 39 39 SER C C 174.771 . 1 356 39 39 SER CA C 57.759 . 1 357 39 39 SER CB C 64.159 . 1 358 39 39 SER N N 117.747 . 1 359 40 40 LYS H H 8.843 . 1 360 40 40 LYS HA H 4.254 . 1 361 40 40 LYS HB2 H 1.874 . 2 362 40 40 LYS HB3 H 1.696 . 2 363 40 40 LYS HG2 H 1.510 . 2 364 40 40 LYS HG3 H 1.405 . 2 365 40 40 LYS HD2 H 1.682 . 2 366 40 40 LYS HE2 H 2.978 . 2 367 40 40 LYS HE3 H 0.000 . 1 368 40 40 LYS C C 176.779 . 1 369 40 40 LYS CA C 57.133 . 1 370 40 40 LYS CB C 33.529 . 1 371 40 40 LYS CG C 25.198 . 1 372 40 40 LYS CD C 28.666 . 1 373 40 40 LYS CE C 41.798 . 1 374 40 40 LYS N N 123.866 . 1 375 41 41 ILE H H 7.771 . 1 376 41 41 ILE HA H 4.579 . 1 377 41 41 ILE HB H 1.879 . 1 378 41 41 ILE HG12 H 1.430 . 2 379 41 41 ILE HG13 H 1.064 . 2 380 41 41 ILE HG2 H 0.935 . 1 381 41 41 ILE HD1 H 0.834 . 1 382 41 41 ILE C C 175.264 . 9 383 41 41 ILE CA C 59.523 . 1 384 41 41 ILE CB C 39.893 . 1 385 41 41 ILE CG1 C 26.060 . 1 386 41 41 ILE CG2 C 17.374 . 1 387 41 41 ILE CD1 C 13.561 . 1 388 41 41 ILE N N 114.610 . 1 389 42 42 SER H H 8.546 . 1 390 42 42 SER HA H 4.423 . 1 391 42 42 SER HB2 H 4.022 . 2 392 42 42 SER HB3 H 4.366 . 2 393 42 42 SER CA C 57.396 . 1 394 42 42 SER CB C 65.027 . 1 395 42 42 SER N N 120.229 . 1 396 43 43 ALA HA H 4.072 . 1 397 43 43 ALA HB H 1.509 . 1 398 43 43 ALA CA C 55.251 . 1 399 43 43 ALA CB C 18.356 . 1 400 44 44 SER HA H 4.186 . 1 401 44 44 SER HB2 H 3.897 . 2 402 44 44 SER CA C 61.034 . 1 403 44 44 SER CB C 62.323 . 1 404 45 45 ARG HA H 4.193 . 1 405 45 45 ARG HB2 H 2.148 . 2 406 45 45 ARG HB3 H 1.906 . 2 407 45 45 ARG HG2 H 1.605 . 2 408 45 45 ARG HG3 H 1.745 . 2 409 45 45 ARG HD2 H 3.451 . 2 410 45 45 ARG HD3 H 3.089 . 2 411 45 45 ARG HE H 8.091 . 1 412 45 45 ARG C C 177.823 . 1 413 45 45 ARG CA C 58.225 . 1 414 45 45 ARG CB C 29.396 . 1 415 45 45 ARG CG C 26.947 . 1 416 45 45 ARG CD C 43.214 . 1 417 45 45 ARG NE N 115.708 . 1 418 46 46 LYS H H 8.161 . 1 419 46 46 LYS HA H 3.749 . 1 420 46 46 LYS HB2 H 1.735 . 2 421 46 46 LYS HB3 H 1.890 . 2 422 46 46 LYS HG2 H 1.540 . 2 423 46 46 LYS HG3 H 1.234 . 2 424 46 46 LYS HD2 H 1.700 . 2 425 46 46 LYS HE2 H 2.776 . 2 426 46 46 LYS HE3 H 2.889 . 2 427 46 46 LYS C C 177.677 . 1 428 46 46 LYS CA C 61.125 . 1 429 46 46 LYS CB C 32.274 . 1 430 46 46 LYS CG C 26.228 . 1 431 46 46 LYS CD C 29.492 . 1 432 46 46 LYS CE C 41.560 . 1 433 46 46 LYS N N 118.547 . 1 434 47 47 LEU H H 7.791 . 1 435 47 47 LEU HA H 3.991 . 1 436 47 47 LEU HB2 H 1.822 . 2 437 47 47 LEU HB3 H 1.649 . 2 438 47 47 LEU HG H 1.605 . 1 439 47 47 LEU HD1 H 0.898 . 2 440 47 47 LEU HD1 H 1.064 . 2 441 47 47 LEU HD2 H 0.919 . 2 442 47 47 LEU C C 179.702 . 1 443 47 47 LEU CA C 57.904 . 1 444 47 47 LEU CB C 41.458 . 1 445 47 47 LEU CG C 27.202 . 1 446 47 47 LEU CD1 C 24.964 . 2 447 47 47 LEU CD2 C 23.741 . 2 448 47 47 LEU N N 118.255 . 9 449 48 48 GLN H H 8.351 . 1 450 48 48 GLN HA H 4.041 . 1 451 48 48 GLN HB2 H 2.183 . 2 452 48 48 GLN HB3 H 2.367 . 2 453 48 48 GLN HG2 H 2.483 . 2 454 48 48 GLN HG3 H 2.136 . 2 455 48 48 GLN HE21 H 6.736 . 2 456 48 48 GLN HE22 H 7.268 . 2 457 48 48 GLN CA C 59.147 . 1 458 48 48 GLN CB C 27.970 . 1 459 48 48 GLN CG C 32.882 . 1 460 48 48 GLN N N 122.426 . 1 461 48 48 GLN NE2 N 110.327 . 1 462 49 49 LEU H H 8.450 . 1 463 49 49 LEU HA H 4.033 . 1 464 49 49 LEU HB2 H 2.049 . 2 465 49 49 LEU HB3 H 1.763 . 2 466 49 49 LEU HG H 1.907 . 1 467 49 49 LEU HD1 H 0.691 . 2 468 49 49 LEU HD2 H 0.848 . 2 469 49 49 LEU C C 179.096 . 9 470 49 49 LEU CA C 58.057 . 1 471 49 49 LEU CB C 42.048 . 1 472 49 49 LEU CG C 26.747 . 1 473 49 49 LEU CD1 C 21.610 . 2 474 49 49 LEU CD2 C 26.102 . 2 475 49 49 LEU N N 117.454 . 1 476 50 50 LYS H H 8.282 . 1 477 50 50 LYS HA H 3.755 . 1 478 50 50 LYS HB2 H 1.765 . 2 479 50 50 LYS C C 177.798 . 1 480 50 50 LYS CA C 61.616 . 1 481 50 50 LYS CB C 33.413 . 1 482 50 50 LYS N N 118.054 . 1 483 51 51 THR H H 8.211 . 1 484 51 51 THR HA H 4.381 . 1 485 51 51 THR HB H 3.729 . 1 486 51 51 THR HG2 H 1.274 . 1 487 51 51 THR C C 177.035 . 1 488 51 51 THR CA C 68.754 . 1 489 51 51 THR CB C 67.188 . 1 490 51 51 THR CG2 C 21.025 . 1 491 51 51 THR N N 115.382 . 1 492 52 52 LEU H H 8.032 . 1 493 52 52 LEU HA H 4.120 . 1 494 52 52 LEU HB2 H 2.023 . 2 495 52 52 LEU HB3 H 1.453 . 2 496 52 52 LEU HG H 1.930 . 1 497 52 52 LEU HD1 H 0.938 . 2 498 52 52 LEU HD2 H 0.912 . 2 499 52 52 LEU CA C 57.944 . 1 500 52 52 LEU CB C 42.444 . 1 501 52 52 LEU CG C 26.688 . 1 502 52 52 LEU CD1 C 22.590 . 2 503 52 52 LEU CD2 C 25.900 . 2 504 52 52 LEU N N 122.285 . 1 505 53 53 LEU H H 8.460 . 1 506 53 53 LEU HA H 3.913 . 1 507 53 53 LEU HB2 H 2.424 . 2 508 53 53 LEU HB3 H 1.545 . 2 509 53 53 LEU HG H 2.028 . 1 510 53 53 LEU HD1 H 0.984 . 2 511 53 53 LEU HD2 H 0.857 . 2 512 53 53 LEU CA C 57.829 . 1 513 53 53 LEU CB C 42.864 . 1 514 53 53 LEU CG C 26.255 . 1 515 53 53 LEU CD1 C 25.879 . 2 516 53 53 LEU CD2 C 23.914 . 2 517 53 53 LEU N N 119.167 . 1 518 54 54 LEU H H 8.025 . 1 519 54 54 LEU HA H 4.172 . 1 520 54 54 LEU HB2 H 1.834 . 2 521 54 54 LEU HG H 1.836 . 1 522 54 54 LEU HD1 H 0.977 . 2 523 54 54 LEU HD2 H 0.935 . 2 524 54 54 LEU C C 178.745 . 1 525 54 54 LEU CA C 58.203 . 1 526 54 54 LEU CB C 41.344 . 1 527 54 54 LEU CG C 27.006 . 1 528 54 54 LEU CD1 C 24.991 . 2 529 54 54 LEU CD2 C 24.515 . 2 530 54 54 LEU N N 118.040 . 1 531 55 55 GLN H H 7.906 . 1 532 55 55 GLN HA H 4.036 . 1 533 55 55 GLN HB2 H 2.245 . 2 534 55 55 GLN HB3 H 2.312 . 2 535 55 55 GLN HG2 H 2.426 . 2 536 55 55 GLN HG3 H 2.566 . 2 537 55 55 GLN HE21 H 7.381 . 2 538 55 55 GLN HE22 H 6.779 . 2 539 55 55 GLN CA C 59.269 . 1 540 55 55 GLN CB C 28.359 . 1 541 55 55 GLN CG C 33.898 . 1 542 55 55 GLN CD C 179.204 . 1 543 55 55 GLN N N 118.220 . 1 544 55 55 GLN NE2 N 110.745 . 1 545 56 56 ILE H H 8.237 . 1 546 56 56 ILE HA H 3.981 . 1 547 56 56 ILE HB H 2.032 . 1 548 56 56 ILE HG12 H 1.575 . 2 549 56 56 ILE HG13 H 1.353 . 2 550 56 56 ILE HG2 H 0.937 . 1 551 56 56 ILE HD1 H 0.788 . 1 552 56 56 ILE CA C 62.580 . 1 553 56 56 ILE CB C 36.720 . 1 554 56 56 ILE CG1 C 28.363 . 1 555 56 56 ILE CG2 C 18.361 . 1 556 56 56 ILE CD1 C 11.917 . 1 557 56 56 ILE N N 119.826 . 1 558 57 57 ALA H H 8.140 . 1 559 57 57 ALA HA H 3.756 . 1 560 57 57 ALA HB H 1.523 . 1 561 57 57 ALA CA C 55.546 . 1 562 57 57 ALA CB C 19.217 . 1 563 57 57 ALA N N 123.752 . 1 564 58 58 LYS H H 8.419 . 1 565 58 58 LYS HA H 3.917 . 1 566 58 58 LYS HB2 H 1.989 . 2 567 58 58 LYS HG2 H 1.740 . 2 568 58 58 LYS HG3 H 1.505 . 2 569 58 58 LYS HD2 H 1.720 . 2 570 58 58 LYS HE2 H 2.967 . 2 571 58 58 LYS CA C 60.053 . 1 572 58 58 LYS CB C 32.482 . 1 573 58 58 LYS CG C 26.058 . 1 574 58 58 LYS CD C 29.689 . 1 575 58 58 LYS CE C 41.753 . 1 576 58 58 LYS N N 118.036 . 1 577 59 59 GLN H H 7.972 . 1 578 59 59 GLN HA H 4.114 . 1 579 59 59 GLN HB2 H 2.197 . 2 580 59 59 GLN HB3 H 2.312 . 2 581 59 59 GLN HG2 H 2.583 . 2 582 59 59 GLN HG3 H 2.429 . 2 583 59 59 GLN HE21 H 6.817 . 2 584 59 59 GLN HE22 H 7.388 . 2 585 59 59 GLN CA C 59.100 . 1 586 59 59 GLN CB C 28.560 . 1 587 59 59 GLN CG C 34.447 . 1 588 59 59 GLN N N 119.637 . 1 589 59 59 GLN NE2 N 110.773 . 1 590 60 60 GLU H H 8.264 . 1 591 60 60 GLU HA H 4.078 . 1 592 60 60 GLU HB2 H 2.010 . 2 593 60 60 GLU HB3 H 2.122 . 2 594 60 60 GLU HG2 H 2.309 . 2 595 60 60 GLU HG3 H 2.364 . 2 596 60 60 GLU CA C 59.224 . 1 597 60 60 GLU CB C 28.923 . 1 598 60 60 GLU CG C 36.193 . 1 599 60 60 GLU N N 120.493 . 1 600 61 61 LEU H H 8.250 . 1 601 61 61 LEU HA H 4.220 . 1 602 61 61 LEU HB2 H 1.732 . 2 603 61 61 LEU HB3 H 1.873 . 2 604 61 61 LEU HD1 H 0.962 . 2 605 61 61 LEU HD2 H 0.937 . 2 606 61 61 LEU CA C 58.193 . 1 607 61 61 LEU CB C 42.379 . 1 608 61 61 LEU CD1 C 25.731 . 2 609 61 61 LEU CD2 C 25.204 . 2 610 61 61 LEU N N 123.126 . 1 611 62 62 GLU H H 8.022 . 1 612 62 62 GLU HA H 4.110 . 1 613 62 62 GLU HB2 H 2.120 . 2 614 62 62 GLU HG2 H 2.316 . 2 615 62 62 GLU HG3 H 2.476 . 2 616 62 62 GLU C C 178.893 . 1 617 62 62 GLU CA C 58.950 . 1 618 62 62 GLU CB C 29.397 . 1 619 62 62 GLU CG C 36.326 . 1 620 62 62 GLU N N 119.666 . 1 621 63 63 ARG H H 7.832 . 1 622 63 63 ARG HA H 4.228 . 1 623 63 63 ARG HB2 H 1.971 . 2 624 63 63 ARG HG2 H 1.651 . 2 625 63 63 ARG HG3 H 1.747 . 2 626 63 63 ARG HD2 H 3.185 . 2 627 63 63 ARG CA C 58.048 . 1 628 63 63 ARG CB C 30.076 . 1 629 63 63 ARG CG C 27.520 . 1 630 63 63 ARG CD C 43.510 . 1 631 63 63 ARG N N 119.805 . 1 632 64 64 GLU H H 8.046 . 9 633 64 64 GLU HA H 4.062 . 1 634 64 64 GLU HB2 H 2.115 . 2 635 64 64 GLU HB3 H 2.221 . 2 636 64 64 GLU HG2 H 2.395 . 2 637 64 64 GLU HG3 H 2.320 . 2 638 64 64 GLU C C 178.100 . 1 639 64 64 GLU CA C 59.033 . 1 640 64 64 GLU CB C 29.756 . 1 641 64 64 GLU CG C 36.194 . 1 642 64 64 GLU N N 120.178 . 1 643 65 65 ALA H H 8.015 . 1 644 65 65 ALA HA H 4.112 . 1 645 65 65 ALA HB H 1.510 . 1 646 65 65 ALA C C 179.845 . 1 647 65 65 ALA CA C 54.453 . 1 648 65 65 ALA CB C 18.387 . 1 649 65 65 ALA N N 121.936 . 1 650 66 66 GLU H H 8.014 . 1 651 66 66 GLU HA H 4.126 . 1 652 66 66 GLU HB2 H 2.115 . 2 653 66 66 GLU HG2 H 2.395 . 2 654 66 66 GLU HG3 H 2.320 . 2 655 66 66 GLU CA C 58.479 . 1 656 66 66 GLU CB C 29.756 . 1 657 66 66 GLU CG C 36.194 . 1 658 66 66 GLU N N 118.569 . 1 659 67 67 GLU H H 8.120 . 1 660 67 67 GLU HB2 H 2.115 . 2 661 67 67 GLU HG2 H 2.270 . 2 662 67 67 GLU HG3 H 2.417 . 2 663 67 67 GLU CA C 58.342 . 1 664 67 67 GLU CB C 29.745 . 1 665 67 67 GLU CG C 36.391 . 1 666 67 67 GLU N N 119.567 . 1 667 68 68 ARG H H 8.028 . 1 668 68 68 ARG HA H 4.271 . 1 669 68 68 ARG HB2 H 1.926 . 2 670 68 68 ARG HG2 H 1.703 . 2 671 68 68 ARG HD2 H 3.095 . 2 672 68 68 ARG CA C 57.376 . 1 673 68 68 ARG CB C 30.251 . 1 674 68 68 ARG CG C 27.605 . 1 675 68 68 ARG CD C 43.514 . 1 676 68 68 ARG N N 118.767 . 1 677 69 69 ARG H H 7.867 . 1 678 69 69 ARG HA H 4.264 . 1 679 69 69 ARG HB2 H 1.899 . 2 680 69 69 ARG HG2 H 1.687 . 2 681 69 69 ARG HD2 H 3.211 . 2 682 69 69 ARG CA C 57.420 . 1 683 69 69 ARG CB C 30.610 . 1 684 69 69 ARG CG C 27.749 . 1 685 69 69 ARG CD C 43.563 . 1 686 69 69 ARG N N 119.411 . 1 687 70 70 GLY H H 8.126 . 1 688 70 70 GLY HA2 H 3.981 . 2 689 70 70 GLY CA C 45.709 . 1 690 70 70 GLY N N 108.288 . 1 691 71 71 GLU H H 8.126 . 1 692 71 71 GLU HA H 4.263 . 1 693 71 71 GLU HB2 H 2.283 . 2 694 71 71 GLU CA C 56.959 . 1 695 71 71 GLU CB C 30.263 . 1 696 71 71 GLU N N 120.644 . 1 697 72 72 LYS H H 8.256 . 1 698 72 72 LYS HA H 4.283 . 1 699 72 72 LYS HB2 H 1.861 . 2 700 72 72 LYS HB3 H 1.789 . 2 701 72 72 LYS HG2 H 1.464 . 2 702 72 72 LYS HD2 H 1.678 . 2 703 72 72 LYS HE2 H 2.978 . 2 704 72 72 LYS CA C 56.937 . 1 705 72 72 LYS CB C 32.692 . 1 706 72 72 LYS CG C 24.974 . 1 707 72 72 LYS CD C 29.072 . 1 708 72 72 LYS CE C 41.933 . 1 709 72 72 LYS N N 121.199 . 1 710 73 73 GLY H H 8.313 . 1 711 73 73 GLY HA2 H 3.939 . 2 712 73 73 GLY CA C 45.500 . 1 713 73 73 GLY N N 109.061 . 1 714 74 74 ARG H H 8.006 . 1 715 74 74 ARG HA H 4.235 . 1 716 74 74 ARG CA C 56.393 . 1 717 74 74 ARG CB C 30.718 . 1 718 74 74 ARG N N 119.942 . 1 stop_ save_