data_25118 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignments for human cardiac troponin I, residues 1-73 ; _BMRB_accession_number 25118 _BMRB_flat_file_name bmr25118.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" 264 "13C chemical shifts" 227 "15N chemical shifts" 66 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-09-03 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 25119 cTnI[1-73]-cTnC 25120 cTnC-cTnI[1-73]-cTnI[144-163] stop_ _Original_release_date 2014-09-03 save_ ############################# # Citation for this entry # ############################# save_free_cTnI _Saveframe_category entry_citation _Citation_full . _Citation_title 'The intrinsically disordered cardiac-specific N-terminal region of troponin I positions the regulatory domain of troponin C' _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] _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label cTnI[1-73] $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 'not present' _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 25119 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]' H2O 95 % 'natural abundance' D2O 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_ ############################# # 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' 0.12 . M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details DSS 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] _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 HA H 4.408 . 1 2 1 1 LEU HB2 H 1.628 . 2 3 1 1 LEU HD1 H 0.931 . 2 4 1 1 LEU CA C 53.959 . 1 5 1 1 LEU CB C 42.824 . 1 6 2 2 ALA H H 8.378 . 1 7 2 2 ALA HB H 1.427 . 1 8 2 2 ALA C C 177.437 . 1 9 2 2 ALA CA C 52.618 . 1 10 2 2 ALA CB C 19.097 . 1 11 2 2 ALA N N 124.900 . 1 12 3 3 ASP H H 8.285 . 1 13 3 3 ASP HA H 4.606 . 1 14 3 3 ASP HB2 H 2.715 . 2 15 3 3 ASP C C 176.883 . 9 16 3 3 ASP CA C 54.391 . 1 17 3 3 ASP CB C 41.340 . 1 18 3 3 ASP N N 120.165 . 1 19 4 4 GLY H H 8.372 . 1 20 4 4 GLY HA2 H 4.017 . 2 21 4 4 GLY C C 174.650 . 1 22 4 4 GLY CA C 45.690 . 1 23 4 4 GLY N N 109.617 . 1 24 5 5 SER H H 8.217 . 1 25 5 5 SER HA H 4.494 . 1 26 5 5 SER HB2 H 3.928 . 2 27 5 5 SER C C 174.926 . 1 28 5 5 SER CA C 58.779 . 1 29 5 5 SER CB C 64.001 . 1 30 5 5 SER N N 115.795 . 1 31 6 6 SER H H 8.338 . 1 32 6 6 SER HA H 4.503 . 1 33 6 6 SER HB2 H 3.917 . 2 34 6 6 SER C C 174.511 . 1 35 6 6 SER CA C 58.628 . 1 36 6 6 SER CB C 63.950 . 1 37 6 6 SER N N 117.527 . 1 38 7 7 ASP H H 8.262 . 1 39 7 7 ASP HA H 4.601 . 1 40 7 7 ASP HB2 H 2.640 . 2 41 7 7 ASP HB3 H 2.711 . 2 42 7 7 ASP C C 176.276 . 1 43 7 7 ASP CA C 54.719 . 1 44 7 7 ASP CB C 41.220 . 1 45 7 7 ASP N N 122.378 . 1 46 8 8 ALA H H 8.063 . 1 47 8 8 ALA HB H 1.400 . 1 48 8 8 ALA C C 177.681 . 1 49 8 8 ALA CA C 52.997 . 1 50 8 8 ALA CB C 19.168 . 1 51 8 8 ALA N N 123.972 . 1 52 9 9 ALA H H 8.065 . 1 53 9 9 ALA HA H 3.949 . 1 54 9 9 ALA HB H 1.400 . 1 55 9 9 ALA C C 177.692 . 1 56 9 9 ALA CA C 52.643 . 1 57 9 9 ALA CB C 19.121 . 1 58 9 9 ALA N N 122.002 . 1 59 10 10 ARG H H 7.993 . 1 60 10 10 ARG HA H 4.331 . 1 61 10 10 ARG HB2 H 1.885 . 2 62 10 10 ARG HB3 H 1.773 . 2 63 10 10 ARG HG2 H 1.651 . 2 64 10 10 ARG HD2 H 3.226 . 2 65 10 10 ARG C C 176.018 . 1 66 10 10 ARG CA C 55.977 . 1 67 10 10 ARG CB C 31.045 . 1 68 10 10 ARG CG C 27.255 . 1 69 10 10 ARG CD C 43.350 . 1 70 10 10 ARG N N 119.389 . 1 71 11 11 GLU H H 8.151 . 1 72 11 11 GLU C C 174.384 . 1 73 11 11 GLU CA C 54.344 . 1 74 11 11 GLU CB C 29.918 . 1 75 11 11 GLU N N 122.671 . 1 76 12 12 PRO HA H 4.439 . 1 77 12 12 PRO HB2 H 1.916 . 2 78 12 12 PRO HB3 H 2.272 . 2 79 12 12 PRO HG2 H 2.033 . 2 80 12 12 PRO HD2 H 3.706 . 2 81 12 12 PRO HD3 H 3.812 . 2 82 12 12 PRO C C 176.622 . 1 83 12 12 PRO CA C 63.136 . 1 84 12 12 PRO CB C 32.071 . 1 85 12 12 PRO CG C 27.565 . 1 86 12 12 PRO CD C 50.650 . 1 87 13 13 ARG H H 8.272 . 1 88 13 13 ARG C C 174.175 . 1 89 13 13 ARG CA C 53.742 . 1 90 13 13 ARG CB C 30.505 . 1 91 13 13 ARG N N 122.065 . 1 92 14 14 PRO HA H 4.422 . 1 93 14 14 PRO HB2 H 1.908 . 2 94 14 14 PRO HB3 H 2.284 . 2 95 14 14 PRO HG2 H 2.025 . 2 96 14 14 PRO HD2 H 3.625 . 2 97 14 14 PRO HD3 H 3.802 . 2 98 14 14 PRO C C 176.215 . 1 99 14 14 PRO CA C 62.963 . 1 100 14 14 PRO CB C 32.138 . 1 101 14 14 PRO CG C 27.428 . 1 102 14 14 PRO CD C 50.556 . 1 103 15 15 ALA H H 8.279 . 1 104 15 15 ALA C C 175.514 . 1 105 15 15 ALA CA C 50.383 . 1 106 15 15 ALA CB C 18.314 . 1 107 15 15 ALA N N 125.683 . 1 108 16 16 PRO HA H 4.414 . 1 109 16 16 PRO HB2 H 1.905 . 2 110 16 16 PRO HB3 H 2.283 . 2 111 16 16 PRO HG2 H 2.142 . 2 112 16 16 PRO HD2 H 3.649 . 2 113 16 16 PRO HD3 H 3.785 . 2 114 16 16 PRO C C 176.282 . 1 115 16 16 PRO CA C 62.869 . 1 116 16 16 PRO CB C 32.084 . 1 117 16 16 PRO CG C 27.487 . 1 118 16 16 PRO CD C 50.434 . 1 119 17 17 ALA H H 8.212 . 1 120 17 17 ALA C C 175.726 . 1 121 17 17 ALA CA C 50.552 . 1 122 17 17 ALA CB C 18.330 . 1 123 17 17 ALA N N 125.384 . 1 124 18 18 PRO HA H 4.445 . 1 125 18 18 PRO HG2 H 2.026 . 2 126 18 18 PRO HD2 H 3.647 . 2 127 18 18 PRO HD3 H 3.805 . 2 128 18 18 PRO CA C 63.074 . 1 129 18 18 PRO CB C 32.000 . 1 130 18 18 PRO CG C 27.499 . 1 131 18 18 PRO CD C 50.462 . 1 132 19 19 ILE H H 8.062 . 1 133 19 19 ILE HA H 4.120 . 1 134 19 19 ILE HB H 1.843 . 1 135 19 19 ILE C C 176.297 . 1 136 19 19 ILE CA C 61.296 . 1 137 19 19 ILE CB C 38.779 . 1 138 19 19 ILE CG1 C 27.622 . 1 139 19 19 ILE CG2 C 17.502 . 1 140 19 19 ILE N N 120.734 . 1 141 20 20 ARG H H 8.274 . 1 142 20 20 ARG HA H 4.377 . 1 143 20 20 ARG HG2 H 1.625 . 2 144 20 20 ARG HD2 H 3.208 . 2 145 20 20 ARG C C 176.310 . 1 146 20 20 ARG CA C 55.940 . 1 147 20 20 ARG CB C 30.924 . 1 148 20 20 ARG CG C 27.193 . 1 149 20 20 ARG CD C 32.499 . 1 150 20 20 ARG N N 125.105 . 1 151 21 21 ARG H H 8.267 . 1 152 21 21 ARG HA H 4.340 . 1 153 21 21 ARG HB2 H 1.830 . 2 154 21 21 ARG HG2 H 1.631 . 2 155 21 21 ARG HD2 H 3.195 . 2 156 21 21 ARG C C 176.106 . 1 157 21 21 ARG CA C 56.042 . 1 158 21 21 ARG CB C 30.962 . 1 159 21 21 ARG CG C 27.328 . 1 160 21 21 ARG CD C 43.372 . 1 161 21 21 ARG N N 122.700 . 1 162 22 22 ARG H H 8.350 . 1 163 22 22 ARG HA H 4.380 . 1 164 22 22 ARG HB2 H 1.792 . 2 165 22 22 ARG HB3 H 1.860 . 2 166 22 22 ARG HG2 H 1.648 . 2 167 22 22 ARG HD2 H 3.163 . 2 168 22 22 ARG C C 176.327 . 1 169 22 22 ARG CA C 56.283 . 1 170 22 22 ARG CB C 31.070 . 1 171 22 22 ARG CG C 27.163 . 1 172 22 22 ARG CD C 43.332 . 1 173 22 22 ARG N N 122.604 . 1 174 23 23 SER H H 8.297 . 1 175 23 23 SER C C 174.716 . 1 176 23 23 SER CA C 58.317 . 1 177 23 23 SER CB C 64.000 . 1 178 23 23 SER N N 116.988 . 1 179 24 24 SER HB2 H 3.882 . 2 180 24 24 SER C C 174.854 . 9 181 24 24 SER CA C 58.357 . 1 182 24 24 SER CB C 63.984 . 1 183 25 25 ASN H H 8.292 . 1 184 25 25 ASN HA H 4.720 . 1 185 25 25 ASN HB2 H 2.720 . 2 186 25 25 ASN HB3 H 2.800 . 2 187 25 25 ASN C C 174.837 . 1 188 25 25 ASN CA C 53.294 . 1 189 25 25 ASN CB C 38.839 . 1 190 25 25 ASN N N 120.085 . 1 191 26 26 TYR H H 7.964 . 1 192 26 26 TYR HA H 4.485 . 1 193 26 26 TYR HB2 H 3.014 . 2 194 26 26 TYR C C 175.526 . 1 195 26 26 TYR CA C 58.457 . 1 196 26 26 TYR CB C 38.767 . 1 197 26 26 TYR N N 120.814 . 1 198 27 27 ARG H H 7.949 . 1 199 27 27 ARG HA H 4.191 . 1 200 27 27 ARG HB2 H 1.671 . 2 201 27 27 ARG HG2 H 1.480 . 2 202 27 27 ARG HD2 H 3.149 . 2 203 27 27 ARG C C 175.321 . 1 204 27 27 ARG CA C 55.885 . 1 205 27 27 ARG CB C 30.921 . 1 206 27 27 ARG CG C 27.067 . 1 207 27 27 ARG CD C 43.312 . 1 208 27 27 ARG N N 123.222 . 1 209 28 28 ALA H H 7.980 . 1 210 28 28 ALA HA H 4.200 . 1 211 28 28 ALA HB H 1.299 . 1 212 28 28 ALA C C 177.223 . 1 213 28 28 ALA CA C 52.578 . 1 214 28 28 ALA CB C 19.252 . 1 215 28 28 ALA N N 124.679 . 1 216 29 29 TYR H H 7.861 . 1 217 29 29 TYR HA H 4.630 . 1 218 29 29 TYR HB2 H 3.075 . 2 219 29 29 TYR HB3 H 2.950 . 2 220 29 29 TYR C C 175.492 . 1 221 29 29 TYR CA C 57.610 . 1 222 29 29 TYR CB C 38.881 . 1 223 29 29 TYR N N 118.464 . 1 224 30 30 ALA H H 8.074 . 1 225 30 30 ALA HA H 4.378 . 1 226 30 30 ALA HB H 1.211 . 1 227 30 30 ALA C C 177.463 . 1 228 30 30 ALA CA C 52.563 . 1 229 30 30 ALA CB C 19.594 . 1 230 30 30 ALA N N 124.862 . 1 231 31 31 THR H H 7.934 . 1 232 31 31 THR HA H 4.325 . 1 233 31 31 THR HB H 4.213 . 1 234 31 31 THR HG2 H 1.208 . 1 235 31 31 THR C C 174.661 . 1 236 31 31 THR CA C 61.664 . 1 237 31 31 THR CB C 69.939 . 1 238 31 31 THR N N 112.640 . 1 239 32 32 GLU H H 8.246 . 1 240 32 32 GLU C C 174.661 . 1 241 32 32 GLU CA C 54.573 . 1 242 32 32 GLU CB C 29.238 . 1 243 32 32 GLU N N 124.399 . 1 244 33 33 PRO HA H 4.362 . 1 245 33 33 PRO HB2 H 2.240 . 2 246 33 33 PRO HB3 H 1.811 . 2 247 33 33 PRO HG2 H 1.980 . 2 248 33 33 PRO HD2 H 3.779 . 2 249 33 33 PRO C C 176.984 . 1 250 33 33 PRO CA C 63.389 . 1 251 33 33 PRO CB C 31.982 . 1 252 34 34 HIS H H 8.347 . 1 253 34 34 HIS HA H 4.645 . 1 254 34 34 HIS HB2 H 3.195 . 2 255 34 34 HIS C C 174.802 . 1 256 34 34 HIS CA C 55.834 . 1 257 34 34 HIS CB C 29.729 . 1 258 34 34 HIS N N 118.220 . 1 259 35 35 ALA H H 8.080 . 1 260 35 35 ALA HB H 1.397 . 1 261 35 35 ALA C C 177.686 . 1 262 35 35 ALA CA C 52.721 . 1 263 35 35 ALA CB C 19.471 . 1 264 35 35 ALA N N 124.498 . 1 265 36 36 LYS H H 8.226 . 1 266 36 36 LYS HA H 4.324 . 1 267 36 36 LYS HB2 H 1.826 . 2 268 36 36 LYS HG2 H 1.458 . 2 269 36 36 LYS HD2 H 1.710 . 2 270 36 36 LYS HE2 H 3.019 . 2 271 36 36 LYS C C 176.696 . 1 272 36 36 LYS CA C 56.466 . 1 273 36 36 LYS CB C 32.900 . 1 274 36 36 LYS N N 120.648 . 1 275 37 37 LYS H H 8.294 . 1 276 37 37 LYS HA H 4.301 . 1 277 37 37 LYS HB2 H 1.838 . 2 278 37 37 LYS HG2 H 1.470 . 2 279 37 37 LYS HD2 H 1.728 . 2 280 37 37 LYS HE2 H 3.027 . 2 281 37 37 LYS CA C 56.463 . 1 282 37 37 LYS CB C 33.195 . 1 283 37 37 LYS N N 122.856 . 1 284 38 38 LYS H H 8.187 . 1 285 38 38 LYS HA H 4.351 . 1 286 38 38 LYS HB2 H 1.852 . 2 287 38 38 LYS HG2 H 1.465 . 2 288 38 38 LYS HD2 H 1.727 . 2 289 38 38 LYS HE2 H 3.034 . 2 290 38 38 LYS C C 176.602 . 1 291 38 38 LYS CA C 56.489 . 1 292 38 38 LYS CB C 33.176 . 1 293 38 38 LYS N N 122.407 . 1 294 39 39 SER H H 8.239 . 1 295 39 39 SER HA H 4.472 . 1 296 39 39 SER HB2 H 3.876 . 2 297 39 39 SER C C 174.458 . 1 298 39 39 SER CA C 58.346 . 1 299 39 39 SER CB C 64.106 . 1 300 39 39 SER N N 117.277 . 1 301 40 40 LYS H H 8.338 . 1 302 40 40 LYS HA H 4.382 . 1 303 40 40 LYS HB2 H 1.860 . 2 304 40 40 LYS HG2 H 1.503 . 2 305 40 40 LYS HD2 H 1.728 . 2 306 40 40 LYS HE2 H 3.031 . 2 307 40 40 LYS C C 176.583 . 1 308 40 40 LYS CA C 56.643 . 1 309 40 40 LYS CB C 33.130 . 1 310 40 40 LYS N N 123.487 . 1 311 41 41 ILE H H 8.078 . 1 312 41 41 ILE HA H 4.206 . 1 313 41 41 ILE C C 176.309 . 1 314 41 41 ILE CA C 61.244 . 1 315 41 41 ILE CB C 38.877 . 1 316 41 41 ILE N N 121.758 . 1 317 42 42 SER H H 8.292 . 1 318 42 42 SER HA H 4.462 . 1 319 42 42 SER HB2 H 3.917 . 2 320 42 42 SER C C 174.500 . 1 321 42 42 SER CA C 58.387 . 1 322 42 42 SER CB C 63.999 . 1 323 42 42 SER N N 120.088 . 1 324 43 43 ALA H H 8.325 . 1 325 43 43 ALA HA H 4.352 . 1 326 43 43 ALA HB H 1.451 . 1 327 43 43 ALA C C 178.141 . 1 328 43 43 ALA CA C 53.106 . 1 329 43 43 ALA CB C 19.295 . 1 330 43 43 ALA N N 126.209 . 1 331 44 44 SER H H 8.172 . 1 332 44 44 SER HA H 4.414 . 1 333 44 44 SER HB2 H 3.913 . 2 334 44 44 SER C C 175.125 . 1 335 44 44 SER CA C 58.910 . 1 336 44 44 SER CB C 63.700 . 1 337 44 44 SER N N 114.438 . 1 338 45 45 ARG H H 8.192 . 1 339 45 45 ARG HA H 4.333 . 1 340 45 45 ARG HB2 H 1.918 . 2 341 45 45 ARG HB3 H 1.815 . 2 342 45 45 ARG HG2 H 1.681 . 2 343 45 45 ARG HD2 H 3.239 . 2 344 45 45 ARG C C 176.667 . 1 345 45 45 ARG CA C 56.850 . 1 346 45 45 ARG CB C 32.898 . 1 347 45 45 ARG N N 123.220 . 1 348 46 46 LYS H H 8.170 . 1 349 46 46 LYS HA H 4.229 . 1 350 46 46 LYS HB2 H 1.826 . 2 351 46 46 LYS HG2 H 1.455 . 2 352 46 46 LYS HD2 H 1.710 . 2 353 46 46 LYS HE2 H 3.017 . 2 354 46 46 LYS C C 177.891 . 1 355 46 46 LYS CA C 57.302 . 1 356 46 46 LYS CB C 32.864 . 1 357 46 46 LYS N N 121.427 . 1 358 47 47 LEU H H 8.018 . 1 359 47 47 LEU HA H 4.317 . 1 360 47 47 LEU HB2 H 1.647 . 2 361 47 47 LEU HD2 H 0.929 . 2 362 47 47 LEU C C 177.605 . 1 363 47 47 LEU CA C 55.802 . 1 364 47 47 LEU CB C 42.412 . 1 365 47 47 LEU N N 122.312 . 1 366 48 48 GLN H H 8.220 . 1 367 48 48 GLN HB2 H 2.141 . 2 368 48 48 GLN HG2 H 2.411 . 2 369 48 48 GLN C C 176.448 . 1 370 48 48 GLN CA C 56.283 . 1 371 48 48 GLN CB C 29.276 . 1 372 48 48 GLN N N 121.161 . 1 373 49 49 LEU H H 8.129 . 1 374 49 49 LEU HA H 4.268 . 1 375 49 49 LEU HD2 H 0.924 . 2 376 49 49 LEU C C 177.756 . 1 377 49 49 LEU CA C 56.283 . 1 378 49 49 LEU CB C 42.364 . 1 379 49 49 LEU N N 122.762 . 1 380 50 50 LYS H H 8.202 . 1 381 50 50 LYS HA H 4.238 . 1 382 50 50 LYS HB2 H 1.891 . 2 383 50 50 LYS HG2 H 1.498 . 2 384 50 50 LYS HD2 H 1.725 . 2 385 50 50 LYS HE2 H 3.016 . 2 386 50 50 LYS C C 177.377 . 1 387 50 50 LYS CA C 57.825 . 1 388 50 50 LYS CB C 32.728 . 1 389 50 50 LYS N N 120.548 . 1 390 51 51 THR H H 7.861 . 1 391 51 51 THR HA H 4.205 . 1 392 51 51 THR HG2 H 1.248 . 1 393 51 51 THR C C 175.138 . 1 394 51 51 THR CA C 63.507 . 1 395 51 51 THR CB C 69.355 . 1 396 51 51 THR N N 114.095 . 1 397 52 52 LEU H H 7.979 . 1 398 52 52 LEU HB2 H 1.695 . 2 399 52 52 LEU HD2 H 0.926 . 2 400 52 52 LEU C C 177.738 . 1 401 52 52 LEU CA C 56.462 . 1 402 52 52 LEU CB C 42.307 . 1 403 52 52 LEU N N 123.936 . 1 404 53 53 LEU H H 8.073 . 1 405 53 53 LEU HA H 4.243 . 1 406 53 53 LEU HB2 H 1.731 . 2 407 53 53 LEU HG H 1.598 . 1 408 53 53 LEU HD1 H 0.911 . 2 409 53 53 LEU C C 178.134 . 1 410 53 53 LEU CA C 56.356 . 1 411 53 53 LEU CB C 42.073 . 1 412 53 53 LEU N N 120.839 . 1 413 54 54 LEU H H 7.915 . 1 414 54 54 LEU HA H 4.285 . 1 415 54 54 LEU HB2 H 1.762 . 2 416 54 54 LEU HG H 1.622 . 1 417 54 54 LEU HD1 H 0.928 . 2 418 54 54 LEU C C 177.943 . 1 419 54 54 LEU CA C 56.224 . 1 420 54 54 LEU CB C 42.334 . 1 421 54 54 LEU N N 121.226 . 1 422 55 55 GLN H H 8.086 . 1 423 55 55 GLN HA H 4.272 . 1 424 55 55 GLN HB2 H 2.148 . 2 425 55 55 GLN HG2 H 2.411 . 2 426 55 55 GLN CA C 57.020 . 1 427 55 55 GLN CB C 29.103 . 1 428 55 55 GLN N N 120.265 . 1 429 56 56 ILE H H 8.008 . 1 430 56 56 ILE HA H 4.048 . 1 431 56 56 ILE HB H 1.898 . 1 432 56 56 ILE HG12 H 1.213 . 2 433 56 56 ILE HG13 H 1.564 . 2 434 56 56 ILE HG2 H 0.933 . 1 435 56 56 ILE C C 176.677 . 1 436 56 56 ILE CA C 62.426 . 1 437 56 56 ILE CB C 38.666 . 1 438 56 56 ILE N N 120.887 . 1 439 57 57 ALA H H 8.126 . 1 440 57 57 ALA HA H 4.301 . 1 441 57 57 ALA HB H 1.462 . 1 442 57 57 ALA C C 178.533 . 1 443 57 57 ALA CA C 53.444 . 1 444 57 57 ALA CB C 18.962 . 1 445 57 57 ALA N N 125.704 . 1 446 58 58 LYS H H 8.079 . 1 447 58 58 LYS HA H 4.194 . 1 448 58 58 LYS HB2 H 1.881 . 2 449 58 58 LYS HG2 H 1.475 . 2 450 58 58 LYS HD2 H 1.710 . 2 451 58 58 LYS HE2 H 3.016 . 2 452 58 58 LYS C C 177.457 . 1 453 58 58 LYS CA C 57.782 . 1 454 58 58 LYS CB C 32.888 . 1 455 58 58 LYS N N 119.790 . 1 456 59 59 GLN H H 8.236 . 1 457 59 59 GLN HA H 4.263 . 1 458 59 59 GLN HB2 H 2.141 . 2 459 59 59 GLN HG2 H 2.433 . 2 460 59 59 GLN C C 177.147 . 1 461 59 59 GLN CA C 57.285 . 1 462 59 59 GLN CB C 29.147 . 1 463 59 59 GLN N N 120.059 . 1 464 60 60 GLU H H 8.292 . 1 465 60 60 GLU HA H 4.255 . 1 466 60 60 GLU HB2 H 2.069 . 2 467 60 60 GLU HG2 H 2.323 . 2 468 60 60 GLU C C 177.412 . 1 469 60 60 GLU CA C 57.730 . 1 470 60 60 GLU CB C 29.923 . 1 471 60 60 GLU N N 121.051 . 1 472 61 61 LEU H H 8.023 . 1 473 61 61 LEU HA H 4.268 . 1 474 61 61 LEU CA C 56.463 . 1 475 61 61 LEU CB C 42.364 . 1 476 61 61 LEU N N 121.594 . 1 477 62 62 GLU H H 8.202 . 1 478 62 62 GLU HA H 4.164 . 1 479 62 62 GLU HB2 H 2.330 . 2 480 62 62 GLU HG2 H 2.330 . 2 481 62 62 GLU CA C 57.800 . 1 482 62 62 GLU CB C 29.961 . 1 483 62 62 GLU CG C 36.218 . 1 484 62 62 GLU N N 120.548 . 1 485 63 63 ARG H H 8.265 . 1 486 63 63 ARG HB2 H 1.679 . 2 487 63 63 ARG HD2 H 3.232 . 2 488 63 63 ARG CA C 57.736 . 1 489 63 63 ARG N N 120.603 . 1 490 64 64 GLU H H 8.247 . 1 491 64 64 GLU HA H 4.185 . 1 492 64 64 GLU HB2 H 2.286 . 2 493 64 64 GLU HG2 H 2.286 . 2 494 64 64 GLU HG3 H 2.375 . 2 495 64 64 GLU C C 177.225 . 1 496 64 64 GLU CA C 57.844 . 1 497 64 64 GLU CB C 29.921 . 1 498 64 64 GLU N N 120.591 . 1 499 65 65 ALA H H 8.059 . 1 500 65 65 ALA HA H 4.219 . 1 501 65 65 ALA HB H 1.462 . 1 502 65 65 ALA C C 178.882 . 1 503 65 65 ALA CA C 53.710 . 1 504 65 65 ALA CB C 18.958 . 1 505 65 65 ALA N N 123.070 . 1 506 66 66 GLU H H 8.141 . 1 507 66 66 GLU CA C 57.797 . 1 508 66 66 GLU CB C 30.119 . 1 509 66 66 GLU N N 119.225 . 1 510 67 67 GLU HG2 H 2.261 . 2 511 67 67 GLU CA C 57.672 . 1 512 68 68 ARG H H 8.107 . 1 513 68 68 ARG HD2 H 3.214 . 2 514 68 68 ARG CA C 56.812 . 1 515 68 68 ARG N N 120.175 . 1 516 69 69 ARG H H 8.049 . 1 517 69 69 ARG HA H 4.295 . 1 518 69 69 ARG HB2 H 1.875 . 2 519 69 69 ARG HG2 H 1.875 . 2 520 69 69 ARG HD2 H 3.224 . 2 521 69 69 ARG C C 177.233 . 1 522 69 69 ARG CA C 57.091 . 1 523 69 69 ARG CB C 30.728 . 1 524 69 69 ARG N N 120.553 . 1 525 70 70 GLY H H 8.243 . 1 526 70 70 GLY HA2 H 3.980 . 2 527 70 70 GLY C C 174.458 . 1 528 70 70 GLY CA C 45.614 . 1 529 70 70 GLY N N 108.959 . 1 530 71 71 GLU H H 8.160 . 1 531 71 71 GLU HB2 H 1.981 . 2 532 71 71 GLU HB3 H 2.082 . 2 533 71 71 GLU HG2 H 2.281 . 2 534 71 71 GLU C C 177.386 . 1 535 71 71 GLU CA C 56.976 . 1 536 71 71 GLU CB C 30.335 . 1 537 71 71 GLU N N 120.713 . 1 538 72 72 LYS H H 8.284 . 1 539 72 72 LYS HA H 4.291 . 1 540 72 72 LYS HB2 H 1.840 . 2 541 72 72 LYS HG2 H 1.468 . 2 542 72 72 LYS HD2 H 1.695 . 2 543 72 72 LYS HE2 H 3.016 . 2 544 72 72 LYS C C 177.382 . 1 545 72 72 LYS CA C 56.979 . 1 546 72 72 LYS CB C 32.801 . 1 547 72 72 LYS N N 121.262 . 1 548 73 73 GLY H H 8.321 . 1 549 73 73 GLY HA2 H 3.950 . 2 550 73 73 GLY C C 174.271 . 1 551 73 73 GLY CA C 45.542 . 1 552 73 73 GLY N N 109.067 . 1 553 74 74 ARG H H 7.973 . 1 554 74 74 ARG C C 176.195 . 1 555 74 74 ARG CA C 56.325 . 1 556 74 74 ARG CB C 30.750 . 1 557 74 74 ARG N N 119.883 . 1 stop_ save_