data_5738 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The NMR Structure of a Bifunctional Rhodamine Labeled N-domain of Troponin C in Complex with the Regulatory 'Switch' Peptide from Troponin I ; _BMRB_accession_number 5738 _BMRB_flat_file_name bmr5738.str _Entry_type original _Submission_date 2003-03-14 _Accession_date 2003-03-14 _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 Mercier P. . . 2 Ferguson R. E. . 3 Irving M. . . 4 Corrie J. E.T. . 5 Trentham D. R. . 6 Sykes B. D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 507 "13C chemical shifts" 263 "15N chemical shifts" 87 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-08-07 original author . stop_ _Original_release_date 2003-08-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR Structure of a Bifunctional Rhodamine Labeled N-domain of Troponin C Complexed with the Regulatory 'Switch' Peptide from Troponin I: Implications for in situ Fluorescence Studies in Muscle Fibers ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22580599 _PubMed_ID 12693929 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mercier P. . . 2 Ferguson R. E. . 3 Irving M. . . 4 Corrie J. E.T. . 5 Trentham D. R. . 6 Sykes B. D. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 42 _Journal_issue 15 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4333 _Page_last 4348 _Year 2003 _Details . loop_ _Keyword 'Troponin C- Troponin I complex' 'bifunctional rhodamine labeled Toponin C' stop_ save_ ################################## # Molecular system description # ################################## save_system_CIcomplex _Saveframe_category molecular_system _Mol_system_name 'Tropinin C and I complex' _Abbreviation_common 'Tropinin C and I complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Troponin C' $Troponin_C 'Troponin I' $Troponin_I 'CALCIUM ION(II) 1' $CA 'CALCIUM ION(II) 2' $CA stop_ _System_molecular_weight . _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Troponin_C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Troponin C' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 90 _Mol_residue_sequence ; ASMTDQQAEARAFLSEEMIA EFKAAFDMFDADGGGDISTK ELGTVMRMLGQNPTKCELDA IICEVDEDGSGTIDFEEFLV MMVRQMKEDA ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 SER 3 MET 4 THR 5 ASP 6 GLN 7 GLN 8 ALA 9 GLU 10 ALA 11 ARG 12 ALA 13 PHE 14 LEU 15 SER 16 GLU 17 GLU 18 MET 19 ILE 20 ALA 21 GLU 22 PHE 23 LYS 24 ALA 25 ALA 26 PHE 27 ASP 28 MET 29 PHE 30 ASP 31 ALA 32 ASP 33 GLY 34 GLY 35 GLY 36 ASP 37 ILE 38 SER 39 THR 40 LYS 41 GLU 42 LEU 43 GLY 44 THR 45 VAL 46 MET 47 ARG 48 MET 49 LEU 50 GLY 51 GLN 52 ASN 53 PRO 54 THR 55 LYS 56 CYS 57 GLU 58 LEU 59 ASP 60 ALA 61 ILE 62 ILE 63 CYS 64 GLU 65 VAL 66 ASP 67 GLU 68 ASP 69 GLY 70 SER 71 GLY 72 THR 73 ILE 74 ASP 75 PHE 76 GLU 77 GLU 78 PHE 79 LEU 80 VAL 81 MET 82 MET 83 VAL 84 ARG 85 GLN 86 MET 87 LYS 88 GLU 89 ASP 90 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 16414 TnI 100.00 17 100.00 100.00 2.92e-01 PDB 1NPQ "Structure Of A Rhodamine-Labeled N-Domain Troponin C Mutant (Ca2+ Saturated) In Complex With Skeletal Troponin I 115- 131" 100.00 17 100.00 100.00 2.92e-01 PDB 1YTZ "Crystal Structure Of Skeletal Muscle Troponin In The Ca2+- Activated State" 100.00 182 100.00 100.00 2.97e-01 PDB 1YV0 "Crystal Structure Of Skeletal Muscle Troponin In The Ca2+- Free State" 100.00 137 100.00 100.00 1.61e-01 PDB 2W49 "Isometrically Contracting Insect Asynchronous Flight Muscle" 100.00 141 100.00 100.00 1.66e-01 PDB 2W4U "Isometrically Contracting Insect Asynchronous Flight Muscle Quick Frozen After A Length Step" 100.00 141 100.00 100.00 1.66e-01 EMBL CAA27447 "sTnI protein (aa 85-182), partial [Gallus gallus]" 100.00 98 100.00 100.00 1.35e-01 GB AAA61952 "troponin I [Gallus gallus]" 100.00 183 100.00 100.00 3.56e-01 GB AAB00122 "troponin I [Coturnix coturnix]" 100.00 183 100.00 100.00 3.56e-01 GB AAH44282 "MGC53248 protein [Xenopus laevis]" 100.00 182 100.00 100.00 3.28e-01 GB AAH84508 "troponin I type 2 (skeletal, fast) [Xenopus (Silurana) tropicalis]" 100.00 182 100.00 100.00 3.35e-01 GB AAL86905 "fast troponin I [Xenopus laevis]" 100.00 182 100.00 100.00 3.28e-01 REF NP_001011110 "troponin I type 2 (skeletal, fast) [Xenopus (Silurana) tropicalis]" 100.00 182 100.00 100.00 3.35e-01 REF NP_001079556 "troponin I type 2 (skeletal, fast) [Xenopus laevis]" 100.00 182 100.00 100.00 3.28e-01 REF NP_990748 "troponin I, fast skeletal muscle [Gallus gallus]" 100.00 183 100.00 100.00 3.56e-01 REF XP_001518819 "PREDICTED: troponin I, fast skeletal muscle-like [Ornithorhynchus anatinus]" 100.00 162 100.00 100.00 2.77e-01 REF XP_002199061 "PREDICTED: troponin I, fast skeletal muscle [Taeniopygia guttata]" 100.00 183 100.00 100.00 3.49e-01 SP P68246 "RecName: Full=Troponin I, fast skeletal muscle; AltName: Full=Troponin I, fast-twitch isoform [Gallus gallus]" 100.00 183 100.00 100.00 3.56e-01 SP P68247 "RecName: Full=Troponin I, fast skeletal muscle; AltName: Full=Troponin I, fast-twitch isoform [Coturnix japonica]" 100.00 183 100.00 100.00 3.56e-01 stop_ save_ save_Troponin_I _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Troponin I' _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 17 _Mol_residue_sequence RMSADAMLRALLGSKHK loop_ _Residue_seq_code _Residue_label 1 ARG 2 MET 3 SER 4 ALA 5 ASP 6 ALA 7 MET 8 LEU 9 ARG 10 ALA 11 LEU 12 LEU 13 GLY 14 SER 15 LYS 16 HIS 17 LYS stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 SWISS-PROT P68247 'Troponin I, fast skeletal muscle (Troponin I, fast-twitch isoform)' 100.00 183 100.00 100.00 9.99e-01 SWISS-PROT P68246 'Troponin I, fast skeletal muscle (Troponin I, fast-twitch isoform)' 100.00 183 100.00 100.00 9.99e-01 REF XP_001518819 'PREDICTED: similar to troponin I [Ornithorhynchus anatinus]' 100.00 162 100.00 100.00 9.82e-01 REF NP_990748 'troponin I, skeletal, fast [Gallus gallus]' 100.00 183 100.00 100.00 9.99e-01 REF NP_001079556 'fast troponin I [Xenopus laevis]' 100.00 182 100.00 100.00 9.42e-01 REF NP_001011110 'troponin I type 2 (skeletal, fast) [Xenopus tropicalis]' 100.00 182 100.00 100.00 9.58e-01 GenBank AAL86905 'fast troponin I [Xenopus laevis]' 100.00 182 100.00 100.00 9.42e-01 GenBank AAH84508 'Troponin I type 2 (skeletal, fast) [Xenopus tropicalis]' 100.00 182 100.00 100.00 9.58e-01 GenBank AAH44282 'MGC53248 protein [Xenopus laevis]' 100.00 182 100.00 100.00 9.42e-01 GenBank AAB00122 'troponin I [Coturnix coturnix]' 100.00 183 100.00 100.00 9.99e-01 GenBank AAA61952 'troponin I' 100.00 183 100.00 100.00 9.99e-01 EMBL CAA27447 'sTnI protein (aa 85-182) [Gallus gallus]' 100.00 98 100.00 100.00 1.13e+00 PDB 1YV0 'Crystal Structure Of Skeletal Muscle Troponin In The Ca2+- Free State' 100.00 137 100.00 100.00 8.74e-01 PDB 1YTZ 'Crystal Structure Of Skeletal Muscle Troponin In The Ca2+- Activated State' 100.00 182 100.00 100.00 8.67e-01 PDB 1NPQ 'Structure Of A Rhodamine-Labeled N-Domain Troponin C Mutant (Ca2+ Saturated) In Complex With Skeletal Troponin I 115- 131' 94.12 17 100.00 100.00 9.19e+00 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jun 10 15:27:54 2011 ; 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 $Troponin_C chicken 9031 Eukaryota Metazoa Gallus gallus $Troponin_I chicken 9031 Eukaryota Metazoa Gallus gallus 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 $Troponin_C 'recombinant technology' 'E. coli' Escherichia coli HMS174(DE3) PET3A $Troponin_I 'recombinant technology' 'E. coli' Escherichia coli HMS174(DE3) PET3A 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 $Troponin_C 1 mM . $Troponin_I 1 mM . Ca2+ 2 mM . KCl 320 mM . imidazole 10 mM . NaN3 3 % . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task 'structure solution' refinement stop_ _Details A.T.Brunger save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 'Feb 2002' loop_ _Task processing stop_ _Details 'Frank Delaglio' save_ save_nmrview _Saveframe_category software _Name nmrview _Version 5.0.4 loop_ _Task 'data analysis' stop_ _Details 'Bruce Johnson' save_ save_Procheck _Saveframe_category software _Name Procheck _Version 3.5.4 loop_ _Task 'data analysis' stop_ _Details Laskowski save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_3D_15N/13C-NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N/13C-NOESY' _Sample_label $sample_1 save_ save_HNHA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label $sample_1 save_ save_2D_13C/15N-edited-NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C/15N-edited-NOESY' _Sample_label $sample_1 save_ save_2D_13C/15N-filtered/edited-NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C/15N-filtered/edited-NOESY' _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N/13C-NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C/15N-edited-NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C/15N-filtered/edited-NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . n/a temperature 303 . K 'ionic strength' 320 . mM pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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_citation_label _Correction_value_citation_label . H 1 . ppm . . . . . . $entry_citation $entry_citation . N 15 . ppm . . . . . . $entry_citation $entry_citation . C 13 . ppm . . . . . . $entry_citation $entry_citation 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Troponin C' _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 . 2 SER CA C 58.388 . 1 2 . 2 SER HA H 4.524 . 1 3 . 2 SER CB C 63.946 . 1 4 . 2 SER HB2 H 3.869 . 2 5 . 3 MET N N 122.323 . 1 6 . 3 MET H H 8.474 . 1 7 . 3 MET CA C 56.022 . 1 8 . 3 MET HA H 4.628 . 1 9 . 3 MET CB C 33.908 . 1 10 . 3 MET HB2 H 2.167 . 2 11 . 3 MET CG C 31.826 . 1 12 . 3 MET HG2 H 2.571 . 2 13 . 3 MET CE C 16.848 . 1 14 . 3 MET HE H 2.074 . 1 15 . 4 THR N N 114.647 . 1 16 . 4 THR H H 7.999 . 1 17 . 4 THR CA C 61.275 . 1 18 . 4 THR HA H 4.436 . 1 19 . 4 THR CB C 70.252 . 1 20 . 4 THR HB H 4.631 . 1 21 . 4 THR CG2 C 21.527 . 1 22 . 4 THR HG2 H 1.179 . 1 23 . 5 ASP N N 121.787 . 1 24 . 5 ASP H H 8.690 . 1 25 . 5 ASP CA C 57.307 . 1 26 . 5 ASP HA H 4.447 . 1 27 . 5 ASP CB C 40.206 . 1 28 . 5 ASP HB3 H 2.742 . 2 29 . 5 ASP HB2 H 2.625 . 2 30 . 6 GLN N N 119.582 . 1 31 . 6 GLN H H 8.856 . 1 32 . 6 GLN CA C 59.042 . 1 33 . 6 GLN HA H 4.079 . 1 34 . 6 GLN CB C 29.260 . 1 35 . 6 GLN HB3 H 2.174 . 2 36 . 6 GLN HB2 H 2.073 . 2 37 . 6 GLN CG C 36.800 . 1 38 . 6 GLN HG3 H 2.506 . 2 39 . 6 GLN HG2 H 2.350 . 2 40 . 7 GLN N N 121.847 . 1 41 . 7 GLN H H 7.812 . 1 42 . 7 GLN CA C 58.189 . 1 43 . 7 GLN HA H 3.913 . 1 44 . 7 GLN CB C 27.296 . 1 45 . 7 GLN HB3 H 2.181 . 2 46 . 7 GLN HB2 H 2.049 . 2 47 . 7 GLN HG2 H 2.447 . 2 48 . 8 ALA N N 123.250 . 1 49 . 8 ALA H H 8.485 . 1 50 . 8 ALA CA C 54.939 . 1 51 . 8 ALA HA H 4.143 . 1 52 . 8 ALA CB C 18.043 . 1 53 . 8 ALA HB H 1.480 . 1 54 . 9 GLU N N 119.204 . 1 55 . 9 GLU H H 8.112 . 1 56 . 9 GLU CA C 59.007 . 1 57 . 9 GLU HA H 4.057 . 1 58 . 9 GLU CB C 29.651 . 1 59 . 9 GLU HB2 H 2.058 . 2 60 . 9 GLU CG C 36.499 . 1 61 . 9 GLU HG3 H 2.383 . 2 62 . 9 GLU HG2 H 2.188 . 2 63 . 10 ALA N N 123.341 . 1 64 . 10 ALA H H 7.895 . 1 65 . 10 ALA CA C 55.532 . 1 66 . 10 ALA HA H 4.085 . 1 67 . 10 ALA CB C 18.238 . 1 68 . 10 ALA HB H 1.382 . 1 69 . 11 ARG N N 115.135 . 1 70 . 11 ARG H H 7.913 . 1 71 . 11 ARG CA C 59.574 . 1 72 . 11 ARG HA H 3.846 . 1 73 . 11 ARG CB C 30.414 . 1 74 . 11 ARG HB2 H 1.827 . 2 75 . 11 ARG CG C 29.801 . 1 76 . 11 ARG HG3 H 1.791 . 2 77 . 11 ARG HG2 H 1.520 . 2 78 . 11 ARG CD C 43.183 . 1 79 . 11 ARG HD2 H 3.131 . 2 80 . 12 ALA N N 118.951 . 1 81 . 12 ALA H H 7.696 . 1 82 . 12 ALA CA C 53.750 . 1 83 . 12 ALA HA H 4.224 . 1 84 . 12 ALA CB C 18.439 . 1 85 . 12 ALA HB H 1.466 . 1 86 . 13 PHE N N 118.169 . 1 87 . 13 PHE H H 7.682 . 1 88 . 13 PHE CA C 59.343 . 1 89 . 13 PHE HA H 4.355 . 1 90 . 13 PHE CB C 40.894 . 1 91 . 13 PHE HB3 H 3.285 . 2 92 . 13 PHE HB2 H 3.200 . 2 93 . 14 LEU N N 117.716 . 1 94 . 14 LEU H H 7.322 . 1 95 . 14 LEU CA C 53.639 . 1 96 . 14 LEU HA H 4.491 . 1 97 . 14 LEU CB C 45.313 . 1 98 . 14 LEU HB3 H 1.928 . 2 99 . 14 LEU HB2 H 1.539 . 2 100 . 14 LEU CG C 26.492 . 1 101 . 14 LEU HG H 2.091 . 1 102 . 14 LEU CD1 C 24.516 . 2 103 . 14 LEU HD1 H 1.115 . 2 104 . 14 LEU CD2 C 28.286 . 2 105 . 14 LEU HD2 H 0.892 . 2 106 . 15 SER N N 115.517 . 1 107 . 15 SER H H 7.877 . 1 108 . 15 SER CA C 56.391 . 1 109 . 15 SER HA H 4.592 . 1 110 . 15 SER CB C 65.356 . 1 111 . 15 SER HB3 H 4.434 . 2 112 . 15 SER HB2 H 4.039 . 2 113 . 16 GLU N N 121.721 . 1 114 . 16 GLU H H 9.058 . 1 115 . 16 GLU CA C 60.157 . 1 116 . 16 GLU HA H 3.994 . 1 117 . 16 GLU CB C 29.381 . 1 118 . 16 GLU HB2 H 2.072 . 2 119 . 16 GLU CG C 36.601 . 1 120 . 16 GLU HG3 H 2.434 . 2 121 . 16 GLU HG2 H 2.357 . 2 122 . 17 GLU N N 119.689 . 1 123 . 17 GLU H H 8.887 . 1 124 . 17 GLU CA C 60.020 . 1 125 . 17 GLU HA H 4.107 . 1 126 . 17 GLU CB C 29.068 . 1 127 . 17 GLU HB3 H 2.075 . 2 128 . 17 GLU HB2 H 1.964 . 2 129 . 17 GLU CG C 36.858 . 1 130 . 17 GLU HG3 H 2.367 . 2 131 . 17 GLU HG2 H 2.304 . 2 132 . 18 MET N N 120.069 . 1 133 . 18 MET H H 7.774 . 1 134 . 18 MET CA C 58.255 . 1 135 . 18 MET HA H 4.126 . 1 136 . 18 MET CB C 33.119 . 1 137 . 18 MET HB3 H 2.207 . 2 138 . 18 MET HB2 H 1.909 . 2 139 . 18 MET CG C 33.123 . 1 140 . 18 MET HG3 H 2.557 . 2 141 . 18 MET HG2 H 2.437 . 2 142 . 18 MET CE C 17.654 . 1 143 . 18 MET HE H 1.993 . 1 144 . 19 ILE N N 120.375 . 1 145 . 19 ILE H H 8.352 . 1 146 . 19 ILE CA C 67.005 . 1 147 . 19 ILE HA H 3.785 . 1 148 . 19 ILE CB C 37.699 . 1 149 . 19 ILE HB H 2.038 . 1 150 . 19 ILE CG1 C 31.261 . 1 151 . 19 ILE HG13 H 1.938 . 2 152 . 19 ILE HG12 H 1.030 . 2 153 . 19 ILE CD1 C 13.633 . 1 154 . 19 ILE HD1 H 0.943 . 1 155 . 19 ILE CG2 C 17.567 . 1 156 . 19 ILE HG2 H 1.209 . 1 157 . 20 ALA N N 120.804 . 1 158 . 20 ALA H H 7.875 . 1 159 . 20 ALA CA C 55.333 . 1 160 . 20 ALA HA H 4.225 . 1 161 . 20 ALA CB C 17.834 . 1 162 . 20 ALA HB H 1.536 . 1 163 . 21 GLU N N 120.900 . 1 164 . 21 GLU H H 7.813 . 1 165 . 21 GLU CA C 59.746 . 1 166 . 21 GLU HA H 4.142 . 1 167 . 21 GLU CB C 29.383 . 1 168 . 21 GLU HB3 H 2.079 . 2 169 . 21 GLU HB2 H 1.980 . 2 170 . 21 GLU CG C 36.276 . 1 171 . 21 GLU HG3 H 2.473 . 2 172 . 21 GLU HG2 H 2.204 . 2 173 . 22 PHE N N 119.025 . 1 174 . 22 PHE H H 8.764 . 1 175 . 22 PHE CA C 60.139 . 1 176 . 22 PHE HA H 4.863 . 1 177 . 22 PHE CB C 37.977 . 1 178 . 22 PHE HB2 H 3.484 . 2 179 . 23 LYS N N 124.018 . 1 180 . 23 LYS H H 9.256 . 1 181 . 23 LYS CA C 58.342 . 1 182 . 23 LYS HA H 3.905 . 1 183 . 23 LYS CB C 31.232 . 1 184 . 23 LYS HB3 H 1.989 . 2 185 . 23 LYS HB2 H 1.651 . 2 186 . 23 LYS CG C 24.120 . 1 187 . 23 LYS HG2 H 1.070 . 2 188 . 23 LYS CD C 26.680 . 1 189 . 23 LYS HD3 H 1.374 . 2 190 . 23 LYS HD2 H 0.150 . 2 191 . 23 LYS CE C 42.200 . 1 192 . 23 LYS HE3 H 2.575 . 2 193 . 23 LYS HE2 H 2.634 . 2 194 . 24 ALA N N 121.286 . 1 195 . 24 ALA H H 7.661 . 1 196 . 24 ALA CA C 54.951 . 1 197 . 24 ALA HA H 4.210 . 1 198 . 24 ALA CB C 17.743 . 1 199 . 24 ALA HB H 1.533 . 1 200 . 25 ALA N N 120.213 . 1 201 . 25 ALA H H 7.743 . 1 202 . 25 ALA CA C 55.096 . 1 203 . 25 ALA HA H 4.017 . 1 204 . 25 ALA CB C 18.440 . 1 205 . 25 ALA HB H 1.712 . 1 206 . 26 PHE N N 120.499 . 1 207 . 26 PHE H H 9.030 . 1 208 . 26 PHE CA C 62.332 . 1 209 . 26 PHE HA H 3.170 . 1 210 . 26 PHE CB C 39.756 . 1 211 . 26 PHE HB3 H 3.172 . 2 212 . 26 PHE HB2 H 2.657 . 2 213 . 27 ASP N N 117.799 . 1 214 . 27 ASP H H 8.544 . 1 215 . 27 ASP CA C 57.020 . 1 216 . 27 ASP HA H 4.193 . 1 217 . 27 ASP CB C 39.908 . 1 218 . 27 ASP HB3 H 2.670 . 2 219 . 27 ASP HB2 H 2.640 . 2 220 . 28 MET N N 117.764 . 1 221 . 28 MET H H 7.350 . 1 222 . 28 MET CA C 57.977 . 1 223 . 28 MET HA H 4.067 . 1 224 . 28 MET CB C 32.226 . 1 225 . 28 MET HB3 H 2.156 . 2 226 . 28 MET HB2 H 2.066 . 2 227 . 28 MET CG C 32.131 . 1 228 . 28 MET HG3 H 2.653 . 2 229 . 28 MET HG2 H 2.401 . 2 230 . 28 MET CE C 17.205 . 1 231 . 28 MET HE H 1.971 . 1 232 . 29 PHE N N 117.822 . 1 233 . 29 PHE H H 7.741 . 1 234 . 29 PHE CA C 58.620 . 1 235 . 29 PHE HA H 4.216 . 1 236 . 29 PHE CB C 39.513 . 1 237 . 29 PHE HB3 H 2.952 . 2 238 . 29 PHE HB2 H 2.673 . 2 239 . 30 ASP N N 118.458 . 1 240 . 30 ASP H H 7.938 . 1 241 . 30 ASP CA C 52.243 . 1 242 . 30 ASP HA H 4.466 . 1 243 . 30 ASP CB C 38.703 . 1 244 . 30 ASP HB3 H 2.458 . 2 245 . 30 ASP HB2 H 1.439 . 2 246 . 31 ALA N N 129.048 . 1 247 . 31 ALA H H 7.620 . 1 248 . 31 ALA CA C 54.946 . 1 249 . 31 ALA HA H 4.051 . 1 250 . 31 ALA CB C 19.486 . 1 251 . 31 ALA HB H 1.516 . 1 252 . 32 ASP N N 113.024 . 1 253 . 32 ASP H H 8.142 . 1 254 . 32 ASP CA C 52.775 . 1 255 . 32 ASP HA H 4.603 . 1 256 . 32 ASP CB C 39.840 . 1 257 . 32 ASP HB3 H 3.107 . 2 258 . 32 ASP HB2 H 2.741 . 2 259 . 33 GLY N N 110.424 . 1 260 . 33 GLY H H 8.015 . 1 261 . 33 GLY CA C 46.856 . 1 262 . 33 GLY HA2 H 3.828 . 2 263 . 34 GLY N N 108.160 . 1 264 . 34 GLY H H 8.124 . 1 265 . 34 GLY CA C 46.387 . 1 266 . 34 GLY HA3 H 4.093 . 2 267 . 34 GLY HA2 H 3.977 . 2 268 . 35 GLY N N 112.504 . 1 269 . 35 GLY H H 10.700 . 1 270 . 35 GLY CA C 45.056 . 1 271 . 35 GLY HA3 H 4.484 . 2 272 . 35 GLY HA2 H 3.660 . 2 273 . 36 ASP N N 115.012 . 1 274 . 36 ASP H H 7.749 . 1 275 . 36 ASP CA C 52.632 . 1 276 . 36 ASP HA H 5.138 . 1 277 . 36 ASP CB C 41.177 . 1 278 . 36 ASP HB3 H 3.042 . 2 279 . 36 ASP HB2 H 2.246 . 2 280 . 37 ILE N N 124.626 . 1 281 . 37 ILE H H 9.596 . 1 282 . 37 ILE CA C 60.070 . 1 283 . 37 ILE HA H 4.939 . 1 284 . 37 ILE CB C 39.576 . 1 285 . 37 ILE HB H 1.834 . 1 286 . 37 ILE CG1 C 27.026 . 1 287 . 37 ILE HG13 H 1.208 . 2 288 . 37 ILE HG12 H 0.360 . 2 289 . 37 ILE CD1 C 14.749 . 1 290 . 37 ILE HD1 H 0.393 . 1 291 . 37 ILE CG2 C 17.822 . 1 292 . 37 ILE HG2 H 0.968 . 1 293 . 38 SER N N 122.803 . 1 294 . 38 SER H H 8.658 . 1 295 . 38 SER CA C 55.933 . 1 296 . 38 SER HA H 4.793 . 1 297 . 38 SER CB C 66.501 . 1 298 . 38 SER HB3 H 4.499 . 2 299 . 38 SER HB2 H 4.022 . 2 300 . 39 THR N N 114.597 . 1 301 . 39 THR H H 9.168 . 1 302 . 39 THR CA C 67.309 . 1 303 . 39 THR HA H 3.770 . 1 304 . 39 THR CB C 68.174 . 1 305 . 39 THR HB H 4.165 . 1 306 . 39 THR CG2 C 23.216 . 1 307 . 39 THR HG2 H 1.322 . 1 308 . 40 LYS N N 121.239 . 1 309 . 40 LYS H H 7.888 . 1 310 . 40 LYS CA C 59.396 . 1 311 . 40 LYS HA H 4.123 . 1 312 . 40 LYS CB C 32.709 . 1 313 . 40 LYS HB3 H 1.900 . 2 314 . 40 LYS HB2 H 1.769 . 2 315 . 40 LYS CG C 24.917 . 1 316 . 40 LYS HG3 H 1.519 . 2 317 . 40 LYS HG2 H 1.404 . 2 318 . 40 LYS CD C 29.379 . 1 319 . 40 LYS HD2 H 1.686 . 2 320 . 40 LYS CE C 42.122 . 1 321 . 40 LYS HE2 H 3.007 . 2 322 . 41 GLU N N 121.106 . 1 323 . 41 GLU H H 7.722 . 1 324 . 41 GLU CA C 58.813 . 1 325 . 41 GLU HA H 4.105 . 1 326 . 41 GLU CB C 29.729 . 1 327 . 41 GLU HB2 H 2.447 . 2 328 . 41 GLU CG C 37.542 . 1 329 . 41 GLU HG2 H 2.519 . 2 330 . 42 LEU N N 121.335 . 1 331 . 42 LEU H H 8.728 . 1 332 . 42 LEU CA C 57.719 . 1 333 . 42 LEU HA H 4.045 . 1 334 . 42 LEU CB C 42.243 . 1 335 . 42 LEU HB3 H 1.924 . 2 336 . 42 LEU HB2 H 1.475 . 2 337 . 42 LEU CG C 26.368 . 1 338 . 42 LEU HG H 1.586 . 1 339 . 42 LEU CD1 C 23.093 . 2 340 . 42 LEU HD1 H 0.860 . 2 341 . 42 LEU CD2 C 26.432 . 2 342 . 42 LEU HD2 H 0.839 . 2 343 . 43 GLY N N 106.324 . 1 344 . 43 GLY H H 8.655 . 1 345 . 43 GLY CA C 48.184 . 1 346 . 43 GLY HA3 H 3.995 . 2 347 . 43 GLY HA2 H 3.560 . 2 348 . 44 THR N N 118.455 . 1 349 . 44 THR H H 7.903 . 1 350 . 44 THR CA C 67.011 . 1 351 . 44 THR HA H 3.897 . 1 352 . 44 THR CB C 68.867 . 1 353 . 44 THR HB H 4.329 . 1 354 . 44 THR CG2 C 21.776 . 1 355 . 44 THR HG2 H 1.269 . 1 356 . 45 VAL N N 121.484 . 1 357 . 45 VAL H H 7.355 . 1 358 . 45 VAL CA C 66.509 . 1 359 . 45 VAL HA H 3.481 . 1 360 . 45 VAL CB C 31.477 . 1 361 . 45 VAL HB H 1.918 . 1 362 . 45 VAL CG2 C 22.722 . 2 363 . 45 VAL HG2 H 0.620 . 2 364 . 45 VAL CG1 C 20.893 . 2 365 . 45 VAL HG1 H 0.364 . 2 366 . 46 MET N N 116.615 . 1 367 . 46 MET H H 8.214 . 1 368 . 46 MET CA C 59.462 . 1 369 . 46 MET HA H 3.923 . 1 370 . 46 MET CB C 31.762 . 1 371 . 46 MET HB3 H 2.066 . 2 372 . 46 MET HB2 H 1.792 . 2 373 . 46 MET CG C 33.584 . 1 374 . 46 MET HG3 H 2.608 . 2 375 . 46 MET HG2 H 2.476 . 2 376 . 46 MET CE C 17.366 . 1 377 . 46 MET HE H 1.931 . 1 378 . 47 ARG N N 119.024 . 1 379 . 47 ARG H H 8.264 . 1 380 . 47 ARG CA C 59.169 . 1 381 . 47 ARG HA H 4.725 . 1 382 . 47 ARG CB C 30.126 . 1 383 . 47 ARG HB3 H 1.970 . 2 384 . 47 ARG HB2 H 1.905 . 2 385 . 47 ARG CG C 28.827 . 1 386 . 47 ARG HG3 H 1.904 . 2 387 . 47 ARG HG2 H 1.805 . 2 388 . 47 ARG CD C 43.498 . 1 389 . 47 ARG HD3 H 3.305 . 2 390 . 47 ARG HD2 H 3.186 . 2 391 . 48 MET N N 122.434 . 1 392 . 48 MET H H 7.966 . 1 393 . 48 MET CA C 58.562 . 1 394 . 48 MET HA H 4.243 . 1 395 . 48 MET CB C 32.254 . 1 396 . 48 MET HB3 H 2.347 . 2 397 . 48 MET HB2 H 2.241 . 2 398 . 48 MET CG C 32.239 . 1 399 . 48 MET HG3 H 2.794 . 2 400 . 48 MET HG2 H 2.637 . 2 401 . 48 MET CE C 17.204 . 1 402 . 48 MET HE H 2.075 . 1 403 . 49 LEU N N 117.233 . 1 404 . 49 LEU H H 7.487 . 1 405 . 49 LEU CA C 54.579 . 1 406 . 49 LEU HA H 4.371 . 1 407 . 49 LEU CB C 41.697 . 1 408 . 49 LEU HB3 H 1.876 . 2 409 . 49 LEU HB2 H 1.827 . 2 410 . 49 LEU CG C 26.382 . 1 411 . 49 LEU HG H 1.877 . 1 412 . 49 LEU CD1 C 22.961 . 2 413 . 49 LEU HD1 H 0.828 . 2 414 . 49 LEU CD2 C 26.180 . 2 415 . 49 LEU HD2 H 0.781 . 2 416 . 50 GLY N N 107.063 . 1 417 . 50 GLY H H 7.824 . 1 418 . 50 GLY CA C 45.752 . 1 419 . 50 GLY HA3 H 4.234 . 2 420 . 50 GLY HA2 H 3.807 . 2 421 . 51 GLN N N 118.392 . 1 422 . 51 GLN H H 8.032 . 1 423 . 51 GLN CA C 53.765 . 1 424 . 51 GLN HA H 4.486 . 1 425 . 51 GLN CB C 30.779 . 1 426 . 51 GLN HB3 H 2.177 . 2 427 . 51 GLN HB2 H 1.607 . 2 428 . 51 GLN CG C 33.870 . 1 429 . 51 GLN HG2 H 2.174 . 2 430 . 52 ASN N N 116.832 . 1 431 . 52 ASN H H 8.701 . 1 432 . 52 ASN CA C 51.147 . 1 433 . 52 ASN HA H 5.144 . 1 434 . 52 ASN CB C 39.081 . 1 435 . 52 ASN HB3 H 2.793 . 2 436 . 52 ASN HB2 H 2.539 . 2 437 . 53 PRO CA C 62.370 . 1 438 . 53 PRO HA H 4.763 . 1 439 . 53 PRO CB C 32.371 . 1 440 . 53 PRO HB3 H 1.930 . 2 441 . 53 PRO HB2 H 2.195 . 2 442 . 53 PRO CG C 27.569 . 1 443 . 53 PRO HG2 H 1.990 . 2 444 . 53 PRO CD C 50.004 . 1 445 . 53 PRO HD3 H 3.656 . 2 446 . 53 PRO HD2 H 3.275 . 2 447 . 54 THR N N 112.987 . 1 448 . 54 THR H H 8.617 . 1 449 . 54 THR CA C 60.219 . 1 450 . 54 THR HA H 4.453 . 1 451 . 54 THR CB C 71.331 . 1 452 . 54 THR HB H 4.670 . 1 453 . 54 THR CG2 C 21.954 . 1 454 . 54 THR HG2 H 1.335 . 1 455 . 55 LYS N N 122.192 . 1 456 . 55 LYS H H 8.730 . 1 457 . 55 LYS CA C 60.439 . 1 458 . 55 LYS HA H 3.880 . 1 459 . 55 LYS CB C 32.208 . 1 460 . 55 LYS HB3 H 1.959 . 2 461 . 55 LYS HB2 H 1.834 . 2 462 . 55 LYS CG C 24.880 . 1 463 . 55 LYS HG2 H 1.470 . 2 464 . 55 LYS CD C 28.894 . 1 465 . 55 LYS HD3 H 1.764 . 2 466 . 55 LYS HD2 H 1.647 . 2 467 . 55 LYS CE C 42.362 . 1 468 . 55 LYS HE2 H 3.035 . 2 469 . 56 CYS N N 115.007 . 1 470 . 56 CYS H H 8.158 . 1 471 . 56 CYS CA C 58.734 . 1 472 . 56 CYS HA H 4.215 . 1 473 . 56 CYS CB C 34.532 . 1 474 . 56 CYS HB3 H 2.810 . 2 475 . 56 CYS HB2 H 2.728 . 2 476 . 57 GLU N N 120.643 . 1 477 . 57 GLU H H 7.572 . 1 478 . 57 GLU CA C 59.563 . 1 479 . 57 GLU HA H 3.822 . 1 480 . 57 GLU CB C 29.965 . 1 481 . 57 GLU HB3 H 2.301 . 2 482 . 57 GLU HB2 H 1.875 . 2 483 . 57 GLU CG C 37.466 . 1 484 . 57 GLU HG2 H 2.226 . 2 485 . 58 LEU N N 119.509 . 1 486 . 58 LEU H H 7.997 . 1 487 . 58 LEU CA C 57.916 . 1 488 . 58 LEU HA H 3.943 . 1 489 . 58 LEU CB C 42.236 . 1 490 . 58 LEU HB3 H 2.015 . 2 491 . 58 LEU HB2 H 1.295 . 2 492 . 58 LEU CG C 26.764 . 1 493 . 58 LEU HG H 1.759 . 1 494 . 58 LEU CD1 C 23.643 . 2 495 . 58 LEU HD1 H 0.763 . 2 496 . 58 LEU CD2 C 25.774 . 2 497 . 58 LEU HD2 H 0.837 . 2 498 . 59 ASP N N 118.014 . 1 499 . 59 ASP H H 8.452 . 1 500 . 59 ASP CA C 57.218 . 1 501 . 59 ASP HA H 4.257 . 1 502 . 59 ASP CB C 39.994 . 1 503 . 59 ASP HB3 H 2.474 . 2 504 . 59 ASP HB2 H 2.589 . 2 505 . 60 ALA N N 122.432 . 1 506 . 60 ALA H H 7.459 . 1 507 . 60 ALA CA C 55.085 . 1 508 . 60 ALA HA H 3.868 . 1 509 . 60 ALA CB C 18.053 . 1 510 . 60 ALA HB H 1.161 . 1 511 . 61 ILE N N 119.274 . 1 512 . 61 ILE H H 7.677 . 1 513 . 61 ILE CA C 65.127 . 1 514 . 61 ILE HA H 3.654 . 1 515 . 61 ILE CB C 38.164 . 1 516 . 61 ILE HB H 1.904 . 1 517 . 61 ILE CG1 C 29.140 . 1 518 . 61 ILE HG13 H 1.869 . 2 519 . 61 ILE HG12 H 1.008 . 2 520 . 61 ILE CD1 C 13.907 . 1 521 . 61 ILE HD1 H 0.826 . 1 522 . 61 ILE CG2 C 17.428 . 1 523 . 61 ILE HG2 H 0.809 . 1 524 . 62 ILE N N 117.580 . 1 525 . 62 ILE H H 7.614 . 1 526 . 62 ILE CA C 65.236 . 1 527 . 62 ILE HA H 3.388 . 1 528 . 62 ILE CB C 37.358 . 1 529 . 62 ILE HB H 1.904 . 1 530 . 62 ILE CG1 C 29.256 . 1 531 . 62 ILE HG13 H 1.698 . 2 532 . 62 ILE HG12 H 0.934 . 2 533 . 62 ILE CD1 C 12.692 . 1 534 . 62 ILE HD1 H 0.732 . 1 535 . 62 ILE CG2 C 16.291 . 1 536 . 62 ILE HG2 H 0.615 . 1 537 . 63 CYS N N 116.716 . 1 538 . 63 CYS H H 8.230 . 1 539 . 63 CYS CA C 58.868 . 1 540 . 63 CYS HA H 4.154 . 1 541 . 63 CYS CB C 34.112 . 1 542 . 63 CYS HB3 H 2.954 . 2 543 . 63 CYS HB2 H 3.084 . 2 544 . 64 GLU N N 115.399 . 1 545 . 64 GLU H H 7.384 . 1 546 . 64 GLU CA C 59.063 . 1 547 . 64 GLU HA H 4.038 . 1 548 . 64 GLU CB C 30.431 . 1 549 . 64 GLU HB3 H 2.139 . 2 550 . 64 GLU HB2 H 2.050 . 2 551 . 64 GLU CG C 36.380 . 1 552 . 64 GLU HG3 H 2.537 . 2 553 . 64 GLU HG2 H 2.340 . 2 554 . 65 VAL N N 107.714 . 1 555 . 65 VAL H H 7.227 . 1 556 . 65 VAL CA C 60.900 . 1 557 . 65 VAL HA H 4.553 . 1 558 . 65 VAL CB C 32.691 . 1 559 . 65 VAL HB H 2.440 . 1 560 . 65 VAL CG2 C 19.175 . 2 561 . 65 VAL HG2 H 0.884 . 2 562 . 65 VAL CG1 C 21.974 . 2 563 . 65 VAL HG1 H 0.831 . 2 564 . 66 ASP N N 121.646 . 1 565 . 66 ASP H H 7.644 . 1 566 . 66 ASP CA C 53.637 . 1 567 . 66 ASP CB C 40.871 . 1 568 . 66 ASP HB3 H 2.784 . 2 569 . 66 ASP HB2 H 2.657 . 2 570 . 67 GLU N N 127.482 . 1 571 . 67 GLU H H 8.451 . 1 572 . 67 GLU CA C 59.214 . 1 573 . 67 GLU HA H 4.211 . 1 574 . 67 GLU CB C 31.661 . 1 575 . 67 GLU HB3 H 2.270 . 2 576 . 67 GLU HB2 H 2.038 . 2 577 . 67 GLU CG C 38.567 . 1 578 . 67 GLU HG3 H 2.359 . 2 579 . 67 GLU HG2 H 2.246 . 2 580 . 68 ASP N N 114.885 . 1 581 . 68 ASP H H 8.015 . 1 582 . 68 ASP CA C 52.447 . 1 583 . 68 ASP HA H 4.741 . 1 584 . 68 ASP CB C 40.288 . 1 585 . 68 ASP HB3 H 3.110 . 2 586 . 68 ASP HB2 H 2.770 . 2 587 . 69 GLY N N 109.092 . 1 588 . 69 GLY H H 7.726 . 1 589 . 69 GLY CA C 47.212 . 1 590 . 69 GLY HA3 H 3.899 . 2 591 . 69 GLY HA2 H 3.809 . 2 592 . 70 SER N N 117.010 . 1 593 . 70 SER H H 8.557 . 1 594 . 70 SER CA C 60.075 . 1 595 . 70 SER HA H 4.220 . 1 596 . 70 SER CB C 64.898 . 1 597 . 70 SER HB3 H 4.221 . 2 598 . 70 SER HB2 H 3.997 . 2 599 . 71 GLY N N 116.699 . 1 600 . 71 GLY H H 10.986 . 1 601 . 71 GLY CA C 45.797 . 1 602 . 71 GLY HA3 H 4.132 . 2 603 . 71 GLY HA2 H 3.408 . 2 604 . 72 THR N N 107.763 . 1 605 . 72 THR H H 7.666 . 1 606 . 72 THR CA C 57.916 . 1 607 . 72 THR HA H 4.884 . 1 608 . 72 THR CB C 73.463 . 1 609 . 72 THR HB H 3.653 . 1 610 . 72 THR CG2 C 22.173 . 1 611 . 72 THR HG2 H 1.020 . 1 612 . 73 ILE N N 124.924 . 1 613 . 73 ILE H H 9.129 . 1 614 . 73 ILE CA C 60.416 . 1 615 . 73 ILE HA H 5.047 . 1 616 . 73 ILE CB C 40.571 . 1 617 . 73 ILE HB H 1.978 . 1 618 . 73 ILE CG1 C 27.452 . 1 619 . 73 ILE HG13 H 1.612 . 2 620 . 73 ILE HG12 H 0.830 . 2 621 . 73 ILE CD1 C 13.777 . 1 622 . 73 ILE HD1 H 0.828 . 1 623 . 73 ILE CG2 C 18.062 . 1 624 . 73 ILE HG2 H 1.271 . 1 625 . 74 ASP N N 130.710 . 1 626 . 74 ASP H H 9.538 . 1 627 . 74 ASP CA C 53.162 . 1 628 . 74 ASP HA H 5.276 . 1 629 . 74 ASP CB C 41.270 . 1 630 . 74 ASP HB3 H 3.387 . 2 631 . 74 ASP HB2 H 2.738 . 2 632 . 75 PHE N N 118.403 . 1 633 . 75 PHE H H 8.776 . 1 634 . 75 PHE CA C 61.354 . 1 635 . 75 PHE HA H 3.533 . 1 636 . 75 PHE CB C 38.468 . 1 637 . 75 PHE HB3 H 2.450 . 2 638 . 75 PHE HB2 H 1.984 . 2 639 . 76 GLU N N 116.230 . 1 640 . 76 GLU H H 7.758 . 1 641 . 76 GLU CA C 58.853 . 1 642 . 76 GLU HA H 3.767 . 1 643 . 76 GLU CB C 28.081 . 1 644 . 76 GLU HB3 H 1.990 . 2 645 . 76 GLU HB2 H 1.878 . 2 646 . 76 GLU CG C 35.837 . 1 647 . 76 GLU HG2 H 2.314 . 2 648 . 77 GLU N N 119.333 . 1 649 . 77 GLU H H 8.214 . 1 650 . 77 GLU CA C 57.955 . 1 651 . 77 GLU HA H 4.139 . 1 652 . 77 GLU CB C 29.668 . 1 653 . 77 GLU HB3 H 2.429 . 2 654 . 77 GLU HB2 H 1.979 . 2 655 . 77 GLU CG C 36.717 . 1 656 . 77 GLU HG3 H 2.885 . 2 657 . 77 GLU HG2 H 2.660 . 2 658 . 78 PHE N N 122.046 . 1 659 . 78 PHE H H 8.737 . 1 660 . 78 PHE CA C 61.318 . 1 661 . 78 PHE HA H 3.945 . 1 662 . 78 PHE CB C 39.928 . 1 663 . 78 PHE HB3 H 3.471 . 2 664 . 78 PHE HB2 H 3.190 . 2 665 . 79 LEU N N 118.597 . 1 666 . 79 LEU H H 8.036 . 1 667 . 79 LEU CA C 58.091 . 1 668 . 79 LEU HA H 3.393 . 1 669 . 79 LEU CB C 40.951 . 1 670 . 79 LEU HB3 H 1.968 . 2 671 . 79 LEU HB2 H 0.857 . 2 672 . 79 LEU CG C 25.239 . 1 673 . 79 LEU HG H 1.056 . 1 674 . 79 LEU CD1 C 23.366 . 2 675 . 79 LEU HD1 H 0.595 . 2 676 . 79 LEU CD2 C 25.932 . 2 677 . 79 LEU HD2 H 0.527 . 2 678 . 80 VAL N N 119.013 . 1 679 . 80 VAL H H 7.366 . 1 680 . 80 VAL CA C 67.205 . 1 681 . 80 VAL HA H 3.227 . 1 682 . 80 VAL CB C 31.142 . 1 683 . 80 VAL HB H 2.384 . 1 684 . 80 VAL CG2 C 24.138 . 2 685 . 80 VAL HG2 H 1.050 . 2 686 . 80 VAL CG1 C 21.324 . 2 687 . 80 VAL HG1 H 0.804 . 2 688 . 81 MET N N 119.285 . 1 689 . 81 MET H H 7.804 . 1 690 . 81 MET CA C 59.037 . 1 691 . 81 MET HA H 3.687 . 1 692 . 81 MET CB C 33.404 . 1 693 . 81 MET HB3 H 2.203 . 2 694 . 81 MET HB2 H 1.985 . 2 695 . 81 MET CG C 31.624 . 1 696 . 81 MET HG3 H 2.433 . 2 697 . 81 MET HG2 H 2.188 . 2 698 . 81 MET CE C 17.359 . 1 699 . 81 MET HE H 1.787 . 1 700 . 82 MET N N 116.413 . 1 701 . 82 MET H H 7.790 . 1 702 . 82 MET CA C 56.345 . 1 703 . 82 MET HA H 4.046 . 1 704 . 82 MET CB C 32.986 . 1 705 . 82 MET HB3 H 1.472 . 2 706 . 82 MET HB2 H 1.109 . 2 707 . 82 MET CE C 19.000 . 1 708 . 82 MET HE H 1.330 . 1 709 . 83 VAL N N 120.797 . 1 710 . 83 VAL H H 8.451 . 1 711 . 83 VAL CA C 66.849 . 1 712 . 83 VAL HA H 3.557 . 1 713 . 83 VAL CB C 31.459 . 1 714 . 83 VAL HB H 1.991 . 1 715 . 83 VAL CG2 C 24.429 . 2 716 . 83 VAL HG2 H 1.160 . 2 717 . 83 VAL CG1 C 21.498 . 2 718 . 83 VAL HG1 H 0.618 . 2 719 . 84 ARG N N 119.191 . 1 720 . 84 ARG H H 8.034 . 1 721 . 84 ARG CA C 59.570 . 1 722 . 84 ARG HA H 3.835 . 1 723 . 84 ARG CB C 30.173 . 1 724 . 84 ARG HB2 H 1.820 . 2 725 . 84 ARG CG C 27.652 . 1 726 . 84 ARG HG3 H 1.783 . 2 727 . 84 ARG HG2 H 1.567 . 2 728 . 84 ARG CD C 43.925 . 1 729 . 84 ARG HD2 H 3.036 . 2 730 . 85 GLN N N 115.231 . 1 731 . 85 GLN H H 7.279 . 1 732 . 85 GLN CA C 56.554 . 1 733 . 85 GLN HA H 4.153 . 1 734 . 85 GLN CB C 28.237 . 1 735 . 85 GLN HB3 H 2.277 . 2 736 . 85 GLN HB2 H 2.064 . 2 737 . 85 GLN CG C 35.294 . 1 738 . 85 GLN HG3 H 2.501 . 2 739 . 85 GLN HG2 H 2.343 . 2 740 . 86 MET N N 118.692 . 1 741 . 86 MET H H 7.926 . 1 742 . 86 MET CA C 58.033 . 1 743 . 86 MET HA H 4.280 . 1 744 . 86 MET CB C 34.540 . 1 745 . 86 MET HB3 H 2.406 . 2 746 . 86 MET HB2 H 2.140 . 2 747 . 86 MET CG C 32.645 . 1 748 . 86 MET HG3 H 2.862 . 2 749 . 86 MET HG2 H 2.652 . 2 750 . 86 MET CE C 17.444 . 1 751 . 86 MET HE H 2.232 . 1 752 . 87 LYS N N 118.564 . 1 753 . 87 LYS H H 7.809 . 1 754 . 87 LYS CA C 57.469 . 1 755 . 87 LYS HA H 4.147 . 1 756 . 87 LYS CB C 33.279 . 1 757 . 87 LYS HB3 H 1.729 . 2 758 . 87 LYS HB2 H 1.577 . 2 759 . 87 LYS CG C 25.342 . 1 760 . 87 LYS HG3 H 1.244 . 2 761 . 87 LYS HG2 H 1.143 . 2 762 . 87 LYS CD C 29.259 . 1 763 . 87 LYS HD2 H 1.339 . 2 764 . 87 LYS CE C 41.695 . 1 765 . 87 LYS HE3 H 2.534 . 2 766 . 87 LYS HE2 H 2.459 . 2 767 . 88 GLU N N 120.907 . 1 768 . 88 GLU H H 7.947 . 1 769 . 88 GLU CA C 57.194 . 1 770 . 88 GLU HA H 4.215 . 1 771 . 88 GLU CB C 30.175 . 1 772 . 88 GLU HB3 H 2.076 . 2 773 . 88 GLU HB2 H 2.004 . 2 774 . 88 GLU CG C 36.262 . 1 775 . 88 GLU HG3 H 2.320 . 2 776 . 88 GLU HG2 H 2.275 . 2 777 . 89 ASP N N 121.118 . 1 778 . 89 ASP H H 8.116 . 1 779 . 89 ASP CA C 54.420 . 1 780 . 89 ASP HA H 4.638 . 1 781 . 89 ASP CB C 41.319 . 1 782 . 89 ASP HB3 H 2.766 . 2 783 . 89 ASP HB2 H 2.599 . 2 784 . 90 ALA N N 129.314 . 1 785 . 90 ALA H H 7.650 . 1 786 . 90 ALA CA C 54.035 . 1 787 . 90 ALA HA H 4.105 . 1 788 . 90 ALA CB C 20.297 . 1 789 . 90 ALA HB H 1.362 . 1 stop_ save_ save_chemical_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Troponin I' _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 ARG H H 8.279 . 1 2 . 1 ARG HA H 4.280 . 1 3 . 1 ARG HB3 H 1.760 . 2 4 . 1 ARG HB2 H 1.824 . 2 5 . 1 ARG HG2 H 1.654 . 2 6 . 1 ARG HD2 H 3.216 . 2 7 . 2 MET H H 8.456 . 1 8 . 2 MET HA H 4.528 . 1 9 . 2 MET HB3 H 2.115 . 2 10 . 2 MET HB2 H 2.093 . 2 11 . 2 MET HG3 H 2.625 . 2 12 . 2 MET HG2 H 2.563 . 2 13 . 2 MET HE H 2.030 . 1 14 . 3 SER H H 8.312 . 1 15 . 3 SER HA H 4.445 . 1 16 . 3 SER HB3 H 3.927 . 2 17 . 3 SER HB2 H 4.070 . 2 18 . 4 ALA H H 8.608 . 1 19 . 4 ALA HA H 4.210 . 1 20 . 4 ALA HB H 1.457 . 1 21 . 5 ASP H H 8.297 . 1 22 . 5 ASP HA H 4.402 . 1 23 . 5 ASP HB2 H 2.661 . 2 24 . 6 ALA H H 7.928 . 1 25 . 6 ALA HA H 4.125 . 1 26 . 6 ALA HB H 1.493 . 1 27 . 7 MET H H 8.187 . 1 28 . 7 MET HA H 4.255 . 1 29 . 7 MET HB2 H 2.562 . 2 30 . 7 MET HG2 H 2.678 . 2 31 . 7 MET HE H 2.153 . 1 32 . 8 LEU H H 8.011 . 1 33 . 8 LEU HA H 4.147 . 1 34 . 8 LEU HB3 H 1.734 . 2 35 . 8 LEU HB2 H 1.640 . 2 36 . 8 LEU HG H 1.417 . 1 37 . 8 LEU HD1 H 0.929 . 2 38 . 8 LEU HD2 H 0.873 . 2 39 . 9 ARG H H 7.985 . 1 40 . 9 ARG HA H 4.040 . 1 41 . 9 ARG HB3 H 1.675 . 2 42 . 9 ARG HB2 H 1.842 . 2 43 . 9 ARG HG3 H 1.415 . 2 44 . 9 ARG HG2 H 1.534 . 2 45 . 9 ARG HD2 H 2.984 . 2 46 . 10 ALA H H 7.870 . 1 47 . 10 ALA HA H 4.197 . 1 48 . 10 ALA HB H 1.452 . 1 49 . 11 LEU H H 7.918 . 1 50 . 11 LEU HA H 4.237 . 1 51 . 11 LEU HB3 H 1.761 . 2 52 . 11 LEU HB2 H 1.779 . 2 53 . 11 LEU HG H 1.631 . 1 54 . 11 LEU HD1 H 0.906 . 2 55 . 11 LEU HD2 H 0.858 . 2 56 . 12 LEU H H 8.068 . 1 57 . 12 LEU HA H 4.286 . 1 58 . 12 LEU HB3 H 1.748 . 2 59 . 12 LEU HB2 H 1.775 . 2 60 . 12 LEU HG H 1.573 . 1 61 . 12 LEU HD1 H 0.901 . 2 62 . 12 LEU HD2 H 0.859 . 2 63 . 13 GLY HA3 H 3.929 . 2 64 . 13 GLY HA2 H 4.067 . 2 65 . 14 SER H H 8.120 . 1 66 . 14 SER HA H 4.417 . 1 67 . 14 SER HB3 H 3.924 . 2 68 . 14 SER HB2 H 3.892 . 2 stop_ save_