data_5975 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N chemical shift assignments for the N-domain of trout cardiac troponin C at 30 and 7 C ; _BMRB_accession_number 5975 _BMRB_flat_file_name bmr5975.str _Entry_type original _Submission_date 2003-10-16 _Accession_date 2003-10-17 _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 Blumenschein Tharin 'M. A.' . 2 Gillis Todd E. . 3 Tibbits Glen F. . 4 Sykes Brian D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 924 "13C chemical shifts" 292 "15N chemical shifts" 186 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-12-08 original author . stop_ _Original_release_date 2003-12-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Effect of temperature and the F27W mutation on the Ca2+ activated structural transition of trout cardiac troponin C ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12767223 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gillis Todd E. . 2 Blumenschein Tharin 'M. A.' . 3 Sykes Brian D. . 4 Tibbits Glen F. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 42 _Journal_issue 21 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6418 _Page_last 6426 _Year 2003 _Details . loop_ _Keyword EF-hand troponin stop_ save_ ################################## # Molecular system description # ################################## save_system_TnC _Saveframe_category molecular_system _Mol_system_name 'N-terminal domain of trout cardiac troponin C' _Abbreviation_common TnC _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'trout N-terminal domin of cardiac TnC' $TnC 'CALCIUM (II) ION' $CA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_TnC _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'trout troponin C' _Abbreviation_common TnC _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; MNDIYKAAVEQLTDEQKNEF KAAFDIFIQDAEDGCISTKE LGKVMRMLGQNPTPEELQEM IDEVDEDGSGTVDFDEFLVM MVRCMKDDS ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASN 3 ASP 4 ILE 5 TYR 6 LYS 7 ALA 8 ALA 9 VAL 10 GLU 11 GLN 12 LEU 13 THR 14 ASP 15 GLU 16 GLN 17 LYS 18 ASN 19 GLU 20 PHE 21 LYS 22 ALA 23 ALA 24 PHE 25 ASP 26 ILE 27 PHE 28 ILE 29 GLN 30 ASP 31 ALA 32 GLU 33 ASP 34 GLY 35 CYS 36 ILE 37 SER 38 THR 39 LYS 40 GLU 41 LEU 42 GLY 43 LYS 44 VAL 45 MET 46 ARG 47 MET 48 LEU 49 GLY 50 GLN 51 ASN 52 PRO 53 THR 54 PRO 55 GLU 56 GLU 57 LEU 58 GLN 59 GLU 60 MET 61 ILE 62 ASP 63 GLU 64 VAL 65 ASP 66 GLU 67 ASP 68 GLY 69 SER 70 GLY 71 THR 72 VAL 73 ASP 74 PHE 75 ASP 76 GLU 77 PHE 78 LEU 79 VAL 80 MET 81 MET 82 VAL 83 ARG 84 CYS 85 MET 86 LYS 87 ASP 88 ASP 89 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-07-28 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 PDB 1R2U "Nmr Structure Of The N Domain Of Trout Cardiac Troponin C At 30 C" 100.00 89 100.00 100.00 2.52e-56 PDB 1R6P "Nmr Structure Of The N-Terminal Domain Of Trout Cardiac Troponin C At 7 C" 100.00 89 100.00 100.00 2.52e-56 PDB 4GJG "Crystal Structure Of The Amino-terminal Domain Of Human Cardiac Troponin C Mutant D2n/v28i/l29q/g30d (niqd) In Complex With Cad" 100.00 89 98.88 100.00 1.10e-55 EMBL CDQ82174 "unnamed protein product [Oncorhynchus mykiss]" 100.00 161 100.00 100.00 2.42e-55 GB AAP33791 "troponin C [Oncorhynchus mykiss]" 100.00 161 100.00 100.00 2.42e-55 GB ACQ58284 "Troponin C, slow skeletal and cardiac muscles [Anoplopoma fimbria]" 100.00 161 97.75 100.00 1.05e-54 REF NP_001117928 "troponin C [Oncorhynchus mykiss]" 100.00 161 100.00 100.00 2.42e-55 REF XP_003439031 "PREDICTED: troponin C, slow skeletal and cardiac muscles-like isoform X1 [Oreochromis niloticus]" 100.00 161 98.88 100.00 2.53e-55 REF XP_004546240 "PREDICTED: troponin C, slow skeletal and cardiac muscles-like [Maylandia zebra]" 100.00 161 98.88 100.00 2.53e-55 REF XP_005053154 "PREDICTED: troponin C, slow skeletal and cardiac muscles isoform X1 [Ficedula albicollis]" 50.56 170 100.00 100.00 7.82e-22 REF XP_005448716 "PREDICTED: troponin C, slow skeletal and cardiac muscles-like isoform X2 [Oreochromis niloticus]" 91.01 164 98.77 100.00 7.01e-49 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 Tue Jun 14 10:26:39 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 _Organ _Tissue $TnC 'rainbow trout' 8022 Eukaryota Metazoa Oncorhynchus mykiss heart muscle stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $TnC 'recombinant technology' 'E. coli' Escherichia coli . plasmid 'pET 3a' 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 $TnC 1.34 mM '[U-90% 15N]' imidazole 10 mM . KCl 100 mM . dithiothreitol 20 mM . NaN3 0.03 % . 2,2-dimethyl-2-silapentane-5-sulfonic_acid_(DSS) 0.2 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TnC 1.34 mM '[U-96% 15N]' imidazole 10 mM . KCl 100 mM . dithiothreitol 20 mM . NaN3 0.03 % . 2,2-dimethyl-2-silapentane-5-sulfonic_acid_(DSS) 0.2 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 600 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_15N_DIPSI-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '15N DIPSI-HSQC' _Sample_label . save_ save_15N_NOESY-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY-HSQC' _Sample_label . save_ save_HNHA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_HNHB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _Sample_label . save_ save_2D-NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-NOESY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '15N DIPSI-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.9 0.1 na temperature 303 1 K stop_ save_ save_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.9 0.1 na temperature 280 1 K 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1H-15N HSQC' '15N DIPSI-HSQC' '15N NOESY-HSQC' HNHA HNHB 2D-NOESY stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'trout N-terminal domin of cardiac TnC' _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 ASN HA H 4.706 0.01 1 2 . 2 ASN CB C 38.675 0.2 1 3 . 2 ASN HB3 H 2.988 0.01 2 4 . 2 ASN HB2 H 2.874 0.01 2 5 . 2 ASN ND2 N 113.580 0.2 1 6 . 2 ASN HD21 H 6.858 0.01 2 7 . 2 ASN HD22 H 7.915 0.01 2 8 . 3 ASP N N 122.268 0.2 1 9 . 3 ASP H H 8.651 0.01 1 10 . 3 ASP CA C 56.381 0.2 1 11 . 3 ASP HA H 4.334 0.01 1 12 . 3 ASP CB C 40.721 0.2 1 13 . 3 ASP HB3 H 2.685 0.01 2 14 . 3 ASP HB2 H 2.615 0.01 2 15 . 4 ILE N N 119.159 0.2 1 16 . 4 ILE H H 8.101 0.01 1 17 . 4 ILE CA C 63.795 0.2 1 18 . 4 ILE HA H 3.867 0.01 1 19 . 4 ILE CB C 37.561 0.2 1 20 . 4 ILE HB H 1.596 0.01 1 21 . 4 ILE CG1 C 27.397 0.2 2 22 . 4 ILE HG13 H 0.983 0.01 2 23 . 4 ILE HG12 H 0.979 0.01 2 24 . 4 ILE CD1 C 13.012 0.2 1 25 . 4 ILE HD1 H 0.722 0.01 1 26 . 4 ILE CG2 C 16.940 0.2 1 27 . 4 ILE HG2 H 0.575 0.01 1 28 . 5 TYR N N 120.141 0.2 1 29 . 5 TYR H H 7.403 0.01 1 30 . 5 TYR HA H 4.523 0.01 1 31 . 5 TYR CB C 38.081 0.2 1 32 . 5 TYR HB3 H 3.178 0.01 2 33 . 5 TYR HB2 H 2.819 0.01 2 34 . 5 TYR HD1 H 7.043 0.01 3 35 . 5 TYR HE1 H 6.839 0.01 3 36 . 6 LYS N N 120.346 0.2 1 37 . 6 LYS H H 7.959 0.01 1 38 . 6 LYS CA C 58.892 0.2 1 39 . 6 LYS HA H 3.963 0.01 1 40 . 6 LYS CB C 32.482 0.2 1 41 . 6 LYS HB3 H 1.877 0.01 2 42 . 6 LYS CG C 25.642 0.2 1 43 . 6 LYS HG3 H 1.518 0.01 2 44 . 6 LYS HG2 H 1.394 0.01 2 45 . 6 LYS HD3 H 1.697 0.01 2 46 . 6 LYS CE C 41.867 0.2 1 47 . 6 LYS HE3 H 2.989 0.01 2 48 . 7 ALA N N 120.403 0.2 1 49 . 7 ALA H H 7.894 0.01 1 50 . 7 ALA CA C 54.646 0.2 1 51 . 7 ALA HA H 4.170 0.01 1 52 . 7 ALA CB C 18.067 0.2 1 53 . 7 ALA HB H 1.429 0.01 1 54 . 8 ALA N N 120.114 0.2 1 55 . 8 ALA H H 7.518 0.01 1 56 . 8 ALA CA C 54.646 0.2 1 57 . 8 ALA HA H 4.191 0.01 1 58 . 8 ALA CB C 18.334 0.2 1 59 . 8 ALA HB H 1.591 0.01 1 60 . 9 VAL N N 119.683 0.2 1 61 . 9 VAL H H 8.192 0.01 1 62 . 9 VAL CA C 66.247 0.2 1 63 . 9 VAL HA H 3.563 0.01 1 64 . 9 VAL CB C 31.817 0.2 1 65 . 9 VAL HB H 2.235 0.01 1 66 . 9 VAL HG2 H 1.104 0.01 2 67 . 9 VAL CG1 C 22.083 0.2 1 68 . 9 VAL HG1 H 0.968 0.01 2 69 . 10 GLU N N 118.496 0.2 1 70 . 10 GLU H H 7.827 0.01 1 71 . 10 GLU CA C 58.322 0.2 1 72 . 10 GLU HA H 4.100 0.01 1 73 . 10 GLU CB C 29.522 0.2 1 74 . 10 GLU HB2 H 2.159 0.01 2 75 . 10 GLU CG C 36.640 0.2 1 76 . 10 GLU HG3 H 2.487 0.01 2 77 . 10 GLU HG2 H 2.320 0.01 2 78 . 11 GLN N N 114.630 0.2 1 79 . 11 GLN H H 7.325 0.01 1 80 . 11 GLN CA C 55.420 0.2 1 81 . 11 GLN HA H 4.310 0.01 1 82 . 11 GLN CB C 29.379 0.2 1 83 . 11 GLN HB3 H 2.062 0.01 1 84 . 11 GLN HB2 H 2.351 0.01 1 85 . 11 GLN CG C 34.052 0.2 1 86 . 11 GLN HG3 H 2.516 0.01 2 87 . 11 GLN HG2 H 2.486 0.01 2 88 . 11 GLN NE2 N 112.035 0.2 1 89 . 11 GLN HE21 H 6.789 0.01 2 90 . 11 GLN HE22 H 7.460 0.01 2 91 . 12 LEU N N 120.841 0.2 1 92 . 12 LEU H H 7.365 0.01 1 93 . 12 LEU CA C 55.086 0.2 1 94 . 12 LEU HA H 4.493 0.01 1 95 . 12 LEU HB3 H 1.952 0.01 2 96 . 12 LEU HB2 H 1.384 0.01 2 97 . 12 LEU CG C 26.377 0.2 1 98 . 12 LEU HG H 2.203 0.01 1 99 . 12 LEU HD1 H 0.992 0.01 2 100 . 12 LEU CD2 C 23.082 0.2 1 101 . 12 LEU HD2 H 0.915 0.01 2 102 . 13 THR N N 114.080 0.2 1 103 . 13 THR H H 8.968 0.01 1 104 . 13 THR CA C 60.618 0.2 1 105 . 13 THR HA H 4.426 0.01 1 106 . 13 THR CB C 71.088 0.2 1 107 . 13 THR HB H 4.821 0.01 1 108 . 13 THR CG2 C 22.053 0.2 1 109 . 13 THR HG2 H 1.411 0.01 1 110 . 13 THR HG1 H 5.673 0.01 1 111 . 14 ASP N N 121.757 0.2 1 112 . 14 ASP H H 9.019 0.01 1 113 . 14 ASP CA C 57.979 0.2 1 114 . 14 ASP HA H 4.320 0.01 1 115 . 14 ASP CB C 39.992 0.2 1 116 . 14 ASP HB2 H 2.639 0.01 2 117 . 15 GLU N N 118.780 0.2 1 118 . 15 GLU H H 8.572 0.01 1 119 . 15 GLU CA C 60.280 0.2 1 120 . 15 GLU HA H 4.029 0.01 1 121 . 15 GLU CB C 29.163 0.2 1 122 . 15 GLU HB3 H 2.052 0.01 2 123 . 15 GLU HB2 H 1.943 0.01 2 124 . 15 GLU CG C 36.960 0.2 1 125 . 15 GLU HG3 H 2.358 0.01 2 126 . 15 GLU HG2 H 2.296 0.01 2 127 . 16 GLN N N 119.753 0.2 1 128 . 16 GLN H H 7.815 0.01 1 129 . 16 GLN CA C 58.677 0.2 1 130 . 16 GLN HA H 3.804 0.01 1 131 . 16 GLN HB3 H 1.548 0.01 2 132 . 16 GLN HB2 H 2.297 0.01 2 133 . 16 GLN CG C 34.982 0.2 1 134 . 16 GLN HG3 H 2.318 0.01 2 135 . 16 GLN HG2 H 2.225 0.01 2 136 . 16 GLN NE2 N 111.930 0.2 1 137 . 16 GLN HE21 H 6.822 0.01 2 138 . 16 GLN HE22 H 7.516 0.01 2 139 . 17 LYS N N 117.995 0.2 1 140 . 17 LYS H H 8.445 0.01 1 141 . 17 LYS CA C 61.687 0.2 1 142 . 17 LYS HA H 3.916 0.01 1 143 . 17 LYS CB C 32.148 0.2 1 144 . 17 LYS HB2 H 2.023 0.01 2 145 . 17 LYS HG3 H 1.539 0.01 2 146 . 17 LYS HG2 H 1.450 0.01 2 147 . 17 LYS CD C 27.637 0.2 1 148 . 17 LYS HD3 H 1.781 0.01 2 149 . 17 LYS HD2 H 1.732 0.01 2 150 . 17 LYS CE C 41.848 0.2 1 151 . 17 LYS HE2 H 2.871 0.01 2 152 . 18 ASN N N 117.708 0.2 1 153 . 18 ASN H H 8.469 0.01 1 154 . 18 ASN CA C 55.990 0.2 1 155 . 18 ASN HA H 4.531 0.01 1 156 . 18 ASN CB C 37.846 0.2 1 157 . 18 ASN HB3 H 2.948 0.01 2 158 . 18 ASN HB2 H 2.813 0.01 2 159 . 18 ASN ND2 N 112.046 0.2 1 160 . 18 ASN HD21 H 6.861 0.01 2 161 . 18 ASN HD22 H 7.559 0.01 2 162 . 19 GLU N N 123.153 0.2 1 163 . 19 GLU H H 7.981 0.01 1 164 . 19 GLU CA C 59.451 0.2 1 165 . 19 GLU HA H 4.166 0.01 1 166 . 19 GLU CB C 29.914 0.2 1 167 . 19 GLU HB3 H 2.077 0.01 2 168 . 19 GLU HB2 H 1.995 0.01 2 169 . 19 GLU CG C 36.280 0.2 1 170 . 19 GLU HG3 H 2.403 0.01 2 171 . 19 GLU HG2 H 2.213 0.01 2 172 . 20 PHE N N 119.562 0.2 1 173 . 20 PHE H H 8.445 0.01 1 174 . 20 PHE CA C 58.495 0.2 1 175 . 20 PHE HA H 5.053 0.01 1 176 . 20 PHE HB3 H 3.531 0.01 2 177 . 20 PHE HB2 H 3.501 0.01 2 178 . 20 PHE HD1 H 7.196 0.01 3 179 . 20 PHE HE1 H 7.288 0.01 3 180 . 21 LYS N N 122.508 0.2 1 181 . 21 LYS H H 8.947 0.01 1 182 . 21 LYS CA C 58.757 0.2 1 183 . 21 LYS HA H 4.001 0.01 1 184 . 21 LYS HB3 H 2.021 0.01 2 185 . 21 LYS HB2 H 1.794 0.01 2 186 . 21 LYS CG C 24.482 0.2 1 187 . 21 LYS HG3 H 1.226 0.01 2 188 . 21 LYS HG2 H 1.057 0.01 2 189 . 21 LYS CD C 27.478 0.2 1 190 . 21 LYS HD3 H 1.407 0.01 2 191 . 21 LYS HD2 H 0.669 0.01 2 192 . 21 LYS HE3 H 2.796 0.01 2 193 . 22 ALA N N 120.398 0.2 1 194 . 22 ALA H H 7.836 0.01 1 195 . 22 ALA CA C 54.646 0.2 1 196 . 22 ALA HA H 4.186 0.01 1 197 . 22 ALA CB C 17.644 0.2 1 198 . 22 ALA HB H 1.538 0.01 1 199 . 23 ALA N N 119.255 0.2 1 200 . 23 ALA H H 7.516 0.01 1 201 . 23 ALA CA C 54.646 0.2 1 202 . 23 ALA HA H 4.173 0.01 1 203 . 23 ALA CB C 18.346 0.2 1 204 . 23 ALA HB H 1.794 0.01 1 205 . 24 PHE N N 119.644 0.2 1 206 . 24 PHE H H 8.447 0.01 1 207 . 24 PHE CA C 62.294 0.2 1 208 . 24 PHE HA H 3.556 0.01 1 209 . 24 PHE HB3 H 3.176 0.01 2 210 . 24 PHE HB2 H 2.794 0.01 2 211 . 24 PHE HD1 H 6.551 0.01 3 212 . 24 PHE HE1 H 7.195 0.01 3 213 . 24 PHE HZ H 7.576 0.01 1 214 . 25 ASP N N 115.743 0.2 1 215 . 25 ASP H H 8.582 0.01 1 216 . 25 ASP CA C 56.650 0.2 1 217 . 25 ASP HA H 4.295 0.01 1 218 . 25 ASP CB C 40.185 0.2 1 219 . 25 ASP HB3 H 2.702 0.01 2 220 . 25 ASP HB2 H 2.475 0.01 2 221 . 26 ILE N N 119.305 0.2 1 222 . 26 ILE H H 7.229 0.01 1 223 . 26 ILE CA C 63.961 0.2 1 224 . 26 ILE HA H 3.663 0.01 1 225 . 26 ILE CB C 37.408 0.2 1 226 . 26 ILE HB H 1.749 0.01 1 227 . 26 ILE CG1 C 28.555 0.2 2 228 . 26 ILE HG13 H 1.572 0.01 2 229 . 26 ILE HG12 H 1.125 0.01 2 230 . 26 ILE CD1 C 12.770 0.2 1 231 . 26 ILE HD1 H 0.787 0.01 1 232 . 26 ILE CG2 C 16.834 0.2 1 233 . 26 ILE HG2 H 0.485 0.01 1 234 . 27 PHE N N 118.288 0.2 1 235 . 27 PHE H H 7.556 0.01 1 236 . 27 PHE CA C 59.498 0.2 1 237 . 27 PHE HA H 4.439 0.01 1 238 . 27 PHE HB3 H 3.076 0.01 2 239 . 27 PHE HB2 H 2.672 0.01 2 240 . 27 PHE HD1 H 7.275 0.01 3 241 . 27 PHE HE1 H 7.391 0.01 3 242 . 28 ILE N N 113.225 0.2 1 243 . 28 ILE H H 7.484 0.01 1 244 . 28 ILE CA C 61.874 0.2 1 245 . 28 ILE HA H 4.044 0.01 1 246 . 28 ILE CB C 38.171 0.2 1 247 . 28 ILE HB H 1.799 0.01 1 248 . 28 ILE CG1 C 26.366 0.2 2 249 . 28 ILE HG13 H 1.044 0.01 2 250 . 28 ILE HG12 H 0.613 0.01 1 251 . 28 ILE CD1 C 17.943 0.2 1 252 . 28 ILE HD1 H 0.217 0.01 1 253 . 28 ILE HG2 H 0.714 0.01 1 254 . 29 GLN N N 122.242 0.2 1 255 . 29 GLN H H 7.607 0.01 1 256 . 29 GLN HA H 4.025 0.01 1 257 . 29 GLN HG2 H 2.423 0.01 2 258 . 29 GLN HB2 H 2.097 0.01 2 259 . 29 GLN NE2 N 112.209 0.2 1 260 . 29 GLN HE21 H 7.544 0.01 2 261 . 29 GLN HE22 H 6.787 0.01 2 262 . 30 ASP N N 117.411 0.2 1 263 . 30 ASP H H 8.157 0.01 1 264 . 30 ASP HA H 4.709 0.01 1 265 . 30 ASP HB3 H 2.817 0.01 2 266 . 30 ASP HB2 H 2.606 0.01 2 267 . 31 ALA N N 123.862 0.2 1 268 . 31 ALA H H 7.717 0.01 1 269 . 31 ALA CA C 52.119 0.2 1 270 . 31 ALA HA H 4.438 0.01 1 271 . 31 ALA CB C 19.912 0.2 1 272 . 31 ALA HB H 1.527 0.01 1 273 . 32 GLU N N 122.683 0.2 1 274 . 32 GLU H H 8.880 0.01 1 275 . 32 GLU HA H 4.190 0.01 1 276 . 32 GLU CB C 29.921 0.2 1 277 . 32 GLU HB2 H 2.021 0.01 2 278 . 32 GLU CG C 36.399 0.2 1 279 . 32 GLU HG2 H 2.299 0.01 2 280 . 33 ASP N N 116.768 0.2 1 281 . 33 ASP H H 8.249 0.01 1 282 . 33 ASP HA H 4.657 0.01 1 283 . 33 ASP CB C 41.077 0.2 1 284 . 33 ASP HB3 H 2.909 0.01 2 285 . 33 ASP HB2 H 2.697 0.01 2 286 . 34 GLY N N 106.453 0.2 1 287 . 34 GLY H H 7.949 0.01 1 288 . 34 GLY CA C 46.705 0.2 1 289 . 34 GLY HA3 H 4.016 0.01 2 290 . 34 GLY HA2 H 3.886 0.01 2 291 . 35 CYS N N 113.700 0.2 1 292 . 35 CYS H H 7.471 0.01 1 293 . 35 CYS CA C 56.777 0.2 1 294 . 35 CYS HA H 5.070 0.01 1 295 . 35 CYS CB C 31.544 0.2 1 296 . 35 CYS HB3 H 2.748 0.01 2 297 . 35 CYS HB2 H 2.653 0.01 2 298 . 36 ILE N N 118.871 0.2 1 299 . 36 ILE H H 8.476 0.01 1 300 . 36 ILE HA H 4.187 0.01 1 301 . 36 ILE HB H 1.658 0.01 1 302 . 36 ILE HG13 H 1.334 0.01 1 303 . 36 ILE HD1 H 0.654 0.01 1 304 . 36 ILE HG2 H 0.798 0.01 1 305 . 37 SER N N 122.221 0.2 1 306 . 37 SER H H 9.070 0.01 1 307 . 37 SER HA H 4.647 0.01 1 308 . 37 SER CB C 58.393 0.2 1 309 . 37 SER HB3 H 4.214 0.01 2 310 . 37 SER HB2 H 3.826 0.01 2 311 . 38 THR N N 117.499 0.2 1 312 . 38 THR H H 8.480 0.01 1 313 . 38 THR CA C 65.593 0.2 1 314 . 38 THR HA H 3.766 0.01 1 315 . 38 THR CB C 67.398 0.2 1 316 . 38 THR HB H 4.262 0.01 1 317 . 38 THR HG2 H 1.074 0.01 1 318 . 39 LYS N N 120.001 0.2 1 319 . 39 LYS H H 8.019 0.01 1 320 . 39 LYS CA C 58.425 0.2 1 321 . 39 LYS HA H 4.165 0.01 1 322 . 39 LYS CB C 32.713 0.2 1 323 . 39 LYS HB3 H 1.863 0.01 2 324 . 39 LYS CG C 25.007 0.2 1 325 . 39 LYS HG3 H 1.499 0.01 2 326 . 39 LYS HD3 H 1.711 0.01 2 327 . 39 LYS CE C 41.867 0.2 1 328 . 39 LYS HE3 H 3.010 0.01 2 329 . 40 GLU N N 116.854 0.2 1 330 . 40 GLU H H 7.635 0.01 1 331 . 40 GLU HA H 4.547 0.01 1 332 . 40 GLU CB C 30.113 0.2 1 333 . 40 GLU HB3 H 2.233 0.01 2 334 . 40 GLU HB2 H 1.930 0.01 2 335 . 40 GLU HG2 H 2.359 0.01 2 336 . 41 LEU N N 119.254 0.2 1 337 . 41 LEU H H 7.489 0.01 1 338 . 41 LEU CA C 57.656 0.2 1 339 . 41 LEU HA H 3.833 0.01 1 340 . 41 LEU HB3 H 1.629 0.01 2 341 . 41 LEU HB2 H 1.528 0.01 2 342 . 41 LEU HG H 1.692 0.01 1 343 . 41 LEU CD1 C 24.536 0.2 1 344 . 41 LEU HD1 H 0.776 0.01 2 345 . 41 LEU CD2 C 24.656 0.2 1 346 . 41 LEU HD2 H 0.862 0.01 2 347 . 42 GLY N N 107.377 0.2 1 348 . 42 GLY H H 8.718 0.01 1 349 . 42 GLY CA C 47.714 0.2 1 350 . 42 GLY HA3 H 3.855 0.01 2 351 . 42 GLY HA2 H 3.534 0.01 2 352 . 43 LYS N N 121.777 0.2 1 353 . 43 LYS H H 7.434 0.01 1 354 . 43 LYS CA C 59.466 0.2 1 355 . 43 LYS HA H 4.001 0.01 1 356 . 43 LYS CB C 32.332 0.2 1 357 . 43 LYS HB2 H 1.934 0.01 2 358 . 43 LYS CG C 25.249 0.2 1 359 . 43 LYS HG3 H 1.575 0.01 2 360 . 43 LYS HG2 H 1.417 0.01 2 361 . 43 LYS CD C 29.642 0.2 1 362 . 43 LYS HD2 H 1.801 0.01 2 363 . 43 LYS CE C 41.867 0.2 1 364 . 43 LYS HE3 H 3.010 0.01 2 365 . 44 VAL N N 120.105 0.2 1 366 . 44 VAL H H 7.434 0.01 1 367 . 44 VAL CA C 65.744 0.2 1 368 . 44 VAL HA H 3.375 0.01 1 369 . 44 VAL CB C 31.434 0.2 1 370 . 44 VAL HB H 1.938 0.01 1 371 . 44 VAL CG2 C 21.804 0.2 1 372 . 44 VAL HG2 H 0.535 0.01 2 373 . 44 VAL CG1 C 21.050 0.2 1 374 . 44 VAL HG1 H 0.580 0.01 2 375 . 45 MET N N 115.995 0.2 1 376 . 45 MET H H 8.207 0.01 1 377 . 45 MET CA C 58.531 0.2 1 378 . 45 MET HA H 4.041 0.01 1 379 . 45 MET HB3 H 2.194 0.01 2 380 . 45 MET HB2 H 2.107 0.01 2 381 . 45 MET CG C 33.534 0.2 1 382 . 45 MET HG3 H 2.531 0.01 2 383 . 45 MET HG2 H 2.407 0.01 2 384 . 45 MET CE C 18.128 0.2 1 385 . 45 MET HE H 1.759 0.01 1 386 . 46 ARG N N 119.033 0.2 1 387 . 46 ARG H H 7.898 0.01 1 388 . 46 ARG CA C 59.147 0.2 1 389 . 46 ARG HA H 4.567 0.01 1 390 . 46 ARG CD C 43.309 0.2 1 391 . 46 ARG HB2 H 1.952 0.01 2 392 . 46 ARG CG C 29.443 0.2 1 393 . 46 ARG HG2 H 1.779 0.01 2 394 . 46 ARG HD3 H 3.267 0.01 2 395 . 46 ARG HD2 H 3.180 0.01 2 396 . 47 MET N N 121.876 0.2 1 397 . 47 MET H H 8.034 0.01 1 398 . 47 MET CA C 58.844 0.2 1 399 . 47 MET HA H 4.301 0.01 1 400 . 47 MET CB C 32.433 0.2 1 401 . 47 MET HB3 H 2.865 0.01 2 402 . 47 MET HB2 H 2.499 0.01 2 403 . 47 MET CG C 32.640 0.2 1 404 . 47 MET HG3 H 2.926 0.01 2 405 . 47 MET HG2 H 2.753 0.01 2 406 . 48 LEU N N 118.282 0.2 1 407 . 48 LEU H H 7.614 0.01 1 408 . 48 LEU CA C 54.658 0.2 1 409 . 48 LEU HA H 4.527 0.01 1 410 . 48 LEU HB3 H 1.938 0.01 2 411 . 48 LEU HB2 H 1.866 0.01 2 412 . 48 LEU CG C 26.581 0.2 1 413 . 48 LEU HG H 1.989 0.01 1 414 . 48 LEU CD1 C 26.638 0.2 1 415 . 48 LEU HD1 H 0.955 0.01 2 416 . 48 LEU HD2 H 1.099 0.01 2 417 . 49 GLY N N 107.494 0.2 1 418 . 49 GLY H H 7.882 0.01 1 419 . 49 GLY CA C 45.789 0.2 1 420 . 49 GLY HA3 H 4.246 0.01 2 421 . 49 GLY HA2 H 3.831 0.01 2 422 . 50 GLN N N 118.713 0.2 1 423 . 50 GLN H H 8.128 0.01 1 424 . 50 GLN CA C 53.861 0.2 1 425 . 50 GLN HA H 4.488 0.01 1 426 . 50 GLN HB2 H 1.642 0.01 4 427 . 50 GLN CG C 33.109 0.2 1 428 . 50 GLN HG2 H 2.185 0.01 4 429 . 50 GLN NE2 N 112.010 0.2 1 430 . 50 GLN HE21 H 6.777 0.01 2 431 . 50 GLN HE22 H 7.345 0.01 2 432 . 51 ASN N N 117.085 0.2 1 433 . 51 ASN H H 8.697 0.01 1 434 . 51 ASN CA C 51.218 0.2 1 435 . 51 ASN HA H 5.121 0.01 1 436 . 51 ASN CB C 39.387 0.2 1 437 . 51 ASN HB3 H 2.763 0.01 2 438 . 51 ASN HB2 H 2.524 0.01 2 439 . 51 ASN ND2 N 112.320 0.2 1 440 . 51 ASN HD21 H 6.713 0.01 2 441 . 51 ASN HD22 H 7.504 0.01 2 442 . 52 PRO CA C 62.452 0.2 1 443 . 52 PRO HA H 4.766 0.01 1 444 . 52 PRO HB3 H 2.301 0.01 2 445 . 52 PRO HB2 H 2.185 0.01 2 446 . 52 PRO HG3 H 1.995 0.01 2 447 . 52 PRO HG2 H 1.884 0.01 2 448 . 52 PRO CD C 49.922 0.2 1 449 . 52 PRO HD3 H 3.621 0.01 2 450 . 52 PRO HD2 H 3.308 0.01 2 451 . 53 THR N N 114.500 0.2 1 452 . 53 THR H H 8.783 0.01 1 453 . 53 THR CA C 60.469 0.2 1 454 . 53 THR HA H 4.612 0.01 1 455 . 53 THR CB C 68.067 0.2 1 456 . 53 THR HB H 4.784 0.01 1 457 . 53 THR HG2 H 1.405 0.01 1 458 . 54 PRO CA C 66.164 0.2 1 459 . 54 PRO HA H 4.172 0.01 1 460 . 54 PRO HB3 H 2.407 0.01 2 461 . 54 PRO CG C 28.191 0.2 1 462 . 54 PRO HG2 H 2.116 0.01 2 463 . 54 PRO CD C 50.181 0.2 1 464 . 54 PRO HD2 H 3.917 0.01 2 465 . 55 GLU N N 117.600 0.2 1 466 . 55 GLU H H 8.817 0.01 1 467 . 55 GLU CA C 60.468 0.2 1 468 . 55 GLU HA H 4.026 0.01 1 469 . 55 GLU CB C 28.768 0.2 1 470 . 55 GLU HB3 H 2.054 0.01 2 471 . 55 GLU HB2 H 1.954 0.01 2 472 . 55 GLU CG C 37.300 0.2 1 473 . 55 GLU HG3 H 2.470 0.01 2 474 . 55 GLU HG2 H 2.243 0.01 2 475 . 56 GLU N N 121.659 0.2 1 476 . 56 GLU H H 7.761 0.01 1 477 . 56 GLU CA C 58.458 0.2 1 478 . 56 GLU HA H 4.006 0.01 1 479 . 56 GLU CB C 30.122 0.2 1 480 . 56 GLU HB3 H 2.306 0.01 2 481 . 56 GLU HB2 H 1.893 0.01 2 482 . 57 LEU N N 121.062 0.2 1 483 . 57 LEU H H 8.573 0.01 1 484 . 57 LEU CA C 57.807 0.2 1 485 . 57 LEU HA H 3.988 0.01 1 486 . 57 LEU CB C 41.846 0.2 1 487 . 57 LEU HB3 H 1.789 0.01 2 488 . 57 LEU HB2 H 1.487 0.01 2 489 . 57 LEU HG H 1.572 0.01 1 490 . 57 LEU CD1 C 25.164 0.2 1 491 . 57 LEU HD1 H 0.805 0.01 2 492 . 58 GLN N N 117.662 0.2 1 493 . 58 GLN H H 7.888 0.01 1 494 . 58 GLN HA H 3.870 0.01 1 495 . 58 GLN CB C 28.712 0.2 1 496 . 58 GLN HB2 H 2.132 0.01 2 497 . 58 GLN CG C 33.807 0.2 1 498 . 58 GLN HG2 H 2.394 0.01 2 499 . 58 GLN NE2 N 115.828 0.2 1 500 . 58 GLN HE21 H 6.806 0.01 2 501 . 58 GLN HE22 H 7.790 0.01 2 502 . 59 GLU N N 118.315 0.2 1 503 . 59 GLU H H 7.701 0.01 1 504 . 59 GLU CA C 59.357 0.2 1 505 . 59 GLU HA H 4.068 0.01 1 506 . 59 GLU CB C 29.555 0.2 1 507 . 59 GLU HB2 H 2.078 0.01 2 508 . 59 GLU CG C 36.510 0.2 1 509 . 59 GLU HG3 H 2.426 0.01 2 510 . 59 GLU HG2 H 2.197 0.01 2 511 . 60 MET N N 117.671 0.2 1 512 . 60 MET H H 7.821 0.01 1 513 . 60 MET CA C 58.902 0.2 1 514 . 60 MET HA H 3.984 0.01 1 515 . 60 MET CB C 32.512 0.2 1 516 . 60 MET HB3 H 2.162 0.01 1 517 . 60 MET HB2 H 2.162 0.01 1 518 . 60 MET CG C 32.184 0.2 1 519 . 60 MET HG3 H 2.492 0.01 2 520 . 60 MET HG2 H 2.407 0.01 2 521 . 61 ILE N N 120.370 0.2 1 522 . 61 ILE H H 8.308 0.01 1 523 . 61 ILE CA C 66.401 0.2 1 524 . 61 ILE HA H 3.240 0.01 1 525 . 61 ILE CB C 37.950 0.2 1 526 . 61 ILE HB H 1.891 0.01 1 527 . 61 ILE HG13 H 1.778 0.01 2 528 . 61 ILE HG12 H 0.791 0.01 2 529 . 61 ILE CD1 C 14.185 0.2 1 530 . 61 ILE HD1 H 0.711 0.01 1 531 . 61 ILE CG2 C 17.347 0.2 1 532 . 61 ILE HG2 H 0.889 0.01 1 533 . 62 ASP N N 117.963 0.2 1 534 . 62 ASP H H 8.135 0.01 1 535 . 62 ASP CA C 56.624 0.2 1 536 . 62 ASP HA H 4.320 0.01 1 537 . 62 ASP CB C 40.346 0.2 1 538 . 62 ASP HB3 H 2.787 0.01 2 539 . 62 ASP HB2 H 2.654 0.01 2 540 . 63 GLU N N 116.156 0.2 1 541 . 63 GLU H H 7.573 0.01 1 542 . 63 GLU CA C 58.137 0.2 1 543 . 63 GLU HA H 4.192 0.01 1 544 . 63 GLU CB C 30.867 0.2 1 545 . 63 GLU HB2 H 2.039 0.01 2 546 . 63 GLU HG3 H 2.433 0.01 2 547 . 63 GLU HG2 H 2.270 0.01 2 548 . 64 VAL N N 114.848 0.2 1 549 . 64 VAL H H 8.185 0.01 1 550 . 64 VAL HA H 4.068 0.01 1 551 . 64 VAL CB C 32.771 0.2 1 552 . 64 VAL HB H 2.134 0.01 1 553 . 64 VAL CG1 C 21.785 0.2 1 554 . 64 VAL HG1 H 0.858 0.01 2 555 . 65 ASP N N 119.652 0.2 1 556 . 65 ASP H H 8.227 0.01 1 557 . 65 ASP CA C 52.557 0.2 1 558 . 65 ASP HA H 4.971 0.01 1 559 . 65 ASP HB3 H 2.968 0.01 2 560 . 65 ASP HB2 H 2.094 0.01 2 561 . 66 GLU N N 126.457 0.2 1 562 . 66 GLU H H 8.185 0.01 1 563 . 66 GLU CA C 59.229 0.2 1 564 . 66 GLU HA H 4.013 0.01 1 565 . 66 GLU CB C 30.524 0.2 1 566 . 66 GLU HB2 H 2.164 0.01 2 567 . 66 GLU HG3 H 2.420 0.01 2 568 . 66 GLU HG2 H 2.341 0.01 2 569 . 67 ASP N N 113.898 0.2 1 570 . 67 ASP H H 8.000 0.01 1 571 . 67 ASP HA H 4.650 0.01 1 572 . 67 ASP CB C 39.714 0.2 1 573 . 67 ASP HB3 H 3.101 0.01 2 574 . 67 ASP HB2 H 2.753 0.01 2 575 . 68 GLY N N 109.361 0.2 1 576 . 68 GLY H H 7.920 0.01 1 577 . 68 GLY HA3 H 3.851 0.01 2 578 . 68 GLY HA2 H 3.807 0.01 2 579 . 69 SER N N 115.686 0.2 1 580 . 69 SER H H 8.406 0.01 1 581 . 69 SER CA C 60.041 0.2 1 582 . 69 SER HA H 4.207 0.01 1 583 . 69 SER CB C 64.667 0.2 1 584 . 69 SER HB3 H 3.921 0.01 2 585 . 70 GLY N N 116.416 0.2 1 586 . 70 GLY H H 10.804 0.01 1 587 . 70 GLY CA C 45.668 0.2 1 588 . 70 GLY HA3 H 4.229 0.01 2 589 . 70 GLY HA2 H 3.629 0.01 2 590 . 71 THR N N 110.327 0.2 1 591 . 71 THR H H 7.899 0.01 1 592 . 71 THR CA C 58.171 0.2 1 593 . 71 THR HA H 5.039 0.01 1 594 . 71 THR CB C 73.272 0.2 1 595 . 71 THR HB H 3.975 0.01 1 596 . 71 THR CG2 C 22.606 0.2 1 597 . 71 THR HG2 H 1.153 0.01 1 598 . 72 VAL N N 126.942 0.2 1 599 . 72 VAL H H 9.774 0.01 1 600 . 72 VAL CA C 61.075 0.2 1 601 . 72 VAL HA H 5.141 0.01 1 602 . 72 VAL CB C 33.533 0.2 1 603 . 72 VAL HB H 2.170 0.01 1 604 . 72 VAL CG2 C 21.468 0.2 1 605 . 72 VAL HG2 H 1.156 0.01 2 606 . 72 VAL HG1 H 0.817 0.01 2 607 . 73 ASP N N 127.566 0.2 1 608 . 73 ASP H H 8.538 0.01 1 609 . 73 ASP CA C 52.547 0.2 1 610 . 73 ASP HA H 5.211 0.01 1 611 . 73 ASP HB3 H 3.291 0.01 2 612 . 73 ASP HB2 H 2.780 0.01 2 613 . 74 PHE N N 118.269 0.2 1 614 . 74 PHE H H 8.756 0.01 1 615 . 74 PHE HA H 3.416 0.01 1 616 . 74 PHE HB3 H 2.622 0.01 2 617 . 74 PHE HB2 H 2.515 0.01 2 618 . 74 PHE HD1 H 6.621 0.01 3 619 . 74 PHE HE1 H 7.163 0.01 3 620 . 74 PHE HZ H 7.414 0.01 1 621 . 75 ASP N N 117.565 0.2 1 622 . 75 ASP H H 7.741 0.01 1 623 . 75 ASP CA C 58.038 0.2 1 624 . 75 ASP HA H 4.078 0.01 1 625 . 75 ASP CB C 40.398 0.2 1 626 . 75 ASP HB3 H 2.739 0.01 1 627 . 75 ASP HB2 H 2.586 0.01 1 628 . 76 GLU N N 120.702 0.2 1 629 . 76 GLU H H 8.299 0.01 1 630 . 76 GLU HA H 4.002 0.01 1 631 . 76 GLU CA C 58.263 0.2 1 632 . 76 GLU HB3 H 2.406 0.01 2 633 . 76 GLU HB2 H 1.976 0.01 2 634 . 76 GLU HG3 H 2.913 0.01 2 635 . 76 GLU HG2 H 2.497 0.01 2 636 . 77 PHE N N 121.794 0.2 1 637 . 77 PHE H H 8.894 0.01 1 638 . 77 PHE CA C 61.106 0.2 1 639 . 77 PHE HA H 3.870 0.01 1 640 . 77 PHE HB3 H 3.166 0.01 2 641 . 77 PHE HB2 H 3.067 0.01 2 642 . 77 PHE HD1 H 6.986 0.01 3 643 . 77 PHE HE1 H 7.359 0.01 3 644 . 78 LEU N N 118.619 0.2 1 645 . 78 LEU H H 7.995 0.01 1 646 . 78 LEU CA C 58.008 0.2 1 647 . 78 LEU HA H 3.377 0.01 1 648 . 78 LEU CB C 41.547 0.2 1 649 . 78 LEU HB3 H 1.863 0.01 1 650 . 78 LEU HB2 H 1.065 0.01 1 651 . 78 LEU CG C 25.636 0.2 1 652 . 78 LEU HG H 1.080 0.01 1 653 . 78 LEU HD1 H 0.669 0.01 2 654 . 78 LEU HD2 H 0.713 0.01 2 655 . 79 VAL N N 117.968 0.2 1 656 . 79 VAL H H 6.998 0.01 1 657 . 79 VAL CA C 66.595 0.2 1 658 . 79 VAL HA H 3.196 0.01 1 659 . 79 VAL CB C 30.868 0.2 1 660 . 79 VAL HB H 2.285 0.01 1 661 . 79 VAL CG2 C 23.601 0.2 1 662 . 79 VAL HG2 H 1.018 0.01 2 663 . 79 VAL CG1 C 21.633 0.2 1 664 . 79 VAL HG1 H 0.611 0.01 2 665 . 80 MET N N 119.029 0.2 1 666 . 80 MET H H 7.777 0.01 1 667 . 80 MET CA C 59.342 0.2 1 668 . 80 MET HA H 3.518 0.01 1 669 . 80 MET HB3 H 2.115 0.01 2 670 . 80 MET HB2 H 1.842 0.01 2 671 . 80 MET CG C 32.165 0.2 1 672 . 80 MET HG3 H 2.486 0.01 2 673 . 80 MET HG2 H 2.047 0.01 2 674 . 80 MET HE H 1.789 0.01 1 675 . 81 MET N N 116.681 0.2 1 676 . 81 MET H H 8.051 0.01 1 677 . 81 MET CA C 56.448 0.2 1 678 . 81 MET HA H 3.930 0.01 1 679 . 81 MET HB3 H 1.457 0.01 2 680 . 81 MET HB2 H 0.919 0.01 2 681 . 81 MET HG3 H 1.267 0.01 2 682 . 81 MET HG2 H 1.042 0.01 2 683 . 82 VAL N N 116.567 0.2 1 684 . 82 VAL H H 7.884 0.01 1 685 . 82 VAL CA C 65.586 0.2 1 686 . 82 VAL HA H 3.910 0.01 1 687 . 82 VAL HB H 2.214 0.01 1 688 . 82 VAL HG2 H 1.113 0.01 2 689 . 82 VAL CG1 C 21.906 0.2 1 690 . 82 VAL HG1 H 0.998 0.01 2 691 . 82 VAL CB C 31.208 0.2 1 692 . 83 ARG N N 120.827 0.2 1 693 . 83 ARG H H 7.929 0.01 1 694 . 83 ARG CA C 58.951 0.2 1 695 . 83 ARG HA H 3.791 0.01 1 696 . 83 ARG HB3 H 1.688 0.01 2 697 . 83 ARG CG C 27.576 0.2 1 698 . 83 ARG HG3 H 1.430 0.01 2 699 . 83 ARG HG2 H 1.116 0.01 2 700 . 83 ARG CD C 43.278 0.2 1 701 . 83 ARG HD3 H 2.651 0.01 2 702 . 84 CYS N N 115.338 0.2 1 703 . 84 CYS H H 7.754 0.01 1 704 . 84 CYS CA C 61.336 0.2 1 705 . 84 CYS HA H 4.286 0.01 1 706 . 84 CYS CB C 27.738 0.2 1 707 . 84 CYS HB2 H 2.870 0.01 2 708 . 85 MET N N 119.212 0.2 1 709 . 85 MET H H 7.627 0.01 1 710 . 85 MET CA C 57.083 0.2 1 711 . 85 MET HA H 4.329 0.01 1 712 . 85 MET CB C 33.269 0.2 1 713 . 85 MET HB3 H 2.176 0.01 2 714 . 85 MET HB2 H 2.122 0.01 2 715 . 85 MET CG C 32.232 0.2 1 716 . 85 MET HG3 H 2.787 0.01 2 717 . 85 MET HG2 H 2.615 0.01 2 718 . 86 LYS N N 121.344 0.2 1 719 . 86 LYS H H 7.853 0.01 1 720 . 86 LYS CA C 56.156 0.2 1 721 . 86 LYS HA H 4.336 0.01 1 722 . 86 LYS CB C 33.146 0.2 1 723 . 86 LYS HB3 H 1.903 0.01 2 724 . 86 LYS HB2 H 1.861 0.01 2 725 . 86 LYS CG C 24.437 0.2 1 726 . 86 LYS HG2 H 1.476 0.01 2 727 . 86 LYS HD2 H 1.709 0.01 2 728 . 86 LYS CE C 41.867 0.2 1 729 . 86 LYS HE2 H 3.027 0.01 2 730 . 87 ASP N N 122.173 0.2 1 731 . 87 ASP H H 8.314 0.01 1 732 . 87 ASP HA H 4.688 0.01 1 733 . 87 ASP CB C 41.305 0.2 1 734 . 87 ASP HB3 H 2.763 0.01 2 735 . 87 ASP HB2 H 2.665 0.01 2 736 . 88 ASP N N 121.878 0.2 1 737 . 88 ASP H H 8.286 0.01 1 738 . 88 ASP HA H 4.709 0.01 1 739 . 88 ASP CB C 41.182 0.2 1 740 . 88 ASP HB3 H 2.727 0.01 2 741 . 88 ASP HB2 H 2.668 0.01 2 742 . 89 SER N N 121.425 0.2 1 743 . 89 SER H H 7.912 0.01 1 744 . 89 SER CA C 60.287 0.2 1 745 . 89 SER HA H 4.231 0.01 1 746 . 89 SER CB C 64.795 0.2 1 747 . 89 SER HB2 H 3.873 0.01 2 stop_ loop_ _Atom_shift_assign_ID_ambiguity 428 426 stop_ save_ save_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'trout N-terminal domin of cardiac TnC' _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 MET CG C 30.796 0.2 1 2 . 1 MET HG3 H 2.648 0.01 2 3 . 1 MET HG2 H 2.562 0.01 2 4 . 1 MET CE C 16.740 0.2 1 5 . 1 MET HE H 2.096 0.01 1 6 . 2 ASN HA H 4.683 0.01 1 7 . 2 ASN HB3 H 2.988 0.01 2 8 . 2 ASN HB2 H 2.862 0.01 2 9 . 2 ASN ND2 N 113.924 0.2 1 10 . 2 ASN HD21 H 8.040 0.01 2 11 . 2 ASN HD22 H 6.943 0.01 2 12 . 3 ASP N N 122.752 0.2 1 13 . 3 ASP H H 8.800 0.01 1 14 . 3 ASP HA H 4.335 0.01 1 15 . 3 ASP CB C 41.826 0.2 1 16 . 3 ASP HB3 H 2.686 0.01 2 17 . 3 ASP HB2 H 2.615 0.01 2 18 . 4 ILE N N 119.539 0.2 1 19 . 4 ILE H H 8.214 0.01 1 20 . 4 ILE HA H 3.853 0.01 1 21 . 4 ILE HB H 1.583 0.01 1 22 . 4 ILE CG1 C 27.462 0.2 2 23 . 4 ILE HG13 H 1.046 0.01 2 24 . 4 ILE HG12 H 0.965 0.01 2 25 . 4 ILE CD1 C 12.951 0.2 1 26 . 4 ILE HD1 H 0.707 0.01 1 27 . 4 ILE CG2 C 16.827 0.2 1 28 . 4 ILE HG2 H 0.579 0.01 1 29 . 5 TYR N N 120.436 0.2 1 30 . 5 TYR H H 7.477 0.01 1 31 . 5 TYR HA H 4.563 0.01 1 32 . 5 TYR HB3 H 3.200 0.01 2 33 . 5 TYR HB2 H 2.828 0.01 2 34 . 5 TYR HD1 H 7.061 0.01 3 35 . 5 TYR HE1 H 6.836 0.01 3 36 . 6 LYS N N 120.589 0.2 1 37 . 6 LYS H H 8.024 0.01 1 38 . 6 LYS HA H 3.966 0.01 1 39 . 6 LYS HB3 H 1.873 0.01 2 40 . 6 LYS HG3 H 1.509 0.01 2 41 . 6 LYS HD3 H 1.676 0.01 2 42 . 6 LYS HE3 H 2.994 0.01 2 43 . 7 ALA N N 120.603 0.2 1 44 . 7 ALA H H 8.008 0.01 1 45 . 7 ALA HA H 4.176 0.01 1 46 . 7 ALA CB C 17.583 0.2 1 47 . 7 ALA HB H 1.429 0.01 1 48 . 8 ALA N N 120.443 0.2 1 49 . 8 ALA H H 7.633 0.01 1 50 . 8 ALA HA H 4.191 0.01 1 51 . 8 ALA CB C 18.232 0.2 1 52 . 8 ALA HB H 1.597 0.01 1 53 . 9 VAL N N 120.414 0.2 1 54 . 9 VAL H H 8.367 0.01 1 55 . 9 VAL CA C 65.085 0.2 1 56 . 9 VAL HA H 3.543 0.01 1 57 . 9 VAL CB C 31.893 0.2 1 58 . 9 VAL HB H 2.230 0.01 1 59 . 9 VAL CG2 C 21.143 0.2 1 60 . 9 VAL HG2 H 0.994 0.01 2 61 . 9 VAL CG1 C 22.025 0.2 1 62 . 9 VAL HG1 H 0.949 0.01 2 63 . 10 GLU N N 118.922 0.2 1 64 . 10 GLU H H 7.919 0.01 1 65 . 10 GLU HA H 4.092 0.01 1 66 . 10 GLU CB C 29.418 0.2 1 67 . 10 GLU HB2 H 2.174 0.01 2 68 . 10 GLU CG C 36.583 0.2 1 69 . 10 GLU HG3 H 2.507 0.01 2 70 . 10 GLU HG2 H 2.328 0.01 2 71 . 11 GLN N N 114.608 0.2 1 72 . 11 GLN H H 7.356 0.01 1 73 . 11 GLN HA H 4.292 0.01 1 74 . 11 GLN HB3 H 2.349 0.01 2 75 . 11 GLN HB2 H 2.067 0.01 2 76 . 11 GLN CG C 33.945 0.2 1 77 . 11 GLN HG2 H 2.524 0.01 2 78 . 11 GLN NE2 N 112.952 0.2 1 79 . 11 GLN HE21 H 7.622 0.01 2 80 . 11 GLN HE22 H 6.919 0.01 2 81 . 12 LEU N N 121.245 0.2 1 82 . 12 LEU H H 7.428 0.01 1 83 . 12 LEU HA H 4.492 0.01 1 84 . 12 LEU HB3 H 1.976 0.01 2 85 . 12 LEU HB2 H 1.365 0.01 2 86 . 12 LEU HG H 2.269 0.01 1 87 . 12 LEU HD1 H 1.010 0.01 2 88 . 12 LEU CD2 C 23.049 0.2 1 89 . 12 LEU HD2 H 0.932 0.01 2 90 . 13 THR N N 114.577 0.2 1 91 . 13 THR H H 9.162 0.01 1 92 . 13 THR CA C 60.567 0.2 1 93 . 13 THR HA H 4.407 0.01 1 94 . 13 THR HB H 4.834 0.01 1 95 . 13 THR CG2 C 21.941 0.2 1 96 . 13 THR HG2 H 1.398 0.01 1 97 . 13 THR HG1 H 5.852 0.01 1 98 . 14 ASP N N 121.857 0.2 1 99 . 14 ASP H H 9.185 0.01 1 100 . 14 ASP HA H 4.324 0.01 1 101 . 14 ASP CB C 39.777 0.2 1 102 . 14 ASP HB2 H 2.630 0.01 2 103 . 15 GLU N N 118.937 0.2 1 104 . 15 GLU H H 8.639 0.01 1 105 . 15 GLU HA H 4.024 0.01 1 106 . 15 GLU CB C 29.086 0.2 1 107 . 15 GLU HB3 H 2.057 0.01 2 108 . 15 GLU HB2 H 1.930 0.01 2 109 . 15 GLU CG C 36.991 0.2 1 110 . 15 GLU HG3 H 2.370 0.01 2 111 . 15 GLU HG2 H 2.293 0.01 2 112 . 16 GLN N N 120.076 0.2 1 113 . 16 GLN H H 7.958 0.01 1 114 . 16 GLN HA H 3.789 0.01 1 115 . 16 GLN HB3 H 1.494 0.01 2 116 . 16 GLN HG3 H 2.327 0.01 2 117 . 16 GLN HG2 H 2.201 0.01 2 118 . 16 GLN NE2 N 112.470 0.2 1 119 . 16 GLN HE21 H 7.711 0.01 2 120 . 16 GLN HE22 H 6.970 0.01 2 121 . 17 LYS N N 118.034 0.2 1 122 . 17 LYS H H 8.488 0.01 1 123 . 17 LYS HA H 3.921 0.01 1 124 . 17 LYS HB2 H 2.036 0.01 2 125 . 17 LYS HG3 H 1.472 0.01 2 126 . 17 LYS HG2 H 1.420 0.01 2 127 . 17 LYS HD3 H 1.795 0.01 2 128 . 17 LYS HD2 H 1.723 0.01 2 129 . 17 LYS CE C 41.791 0.2 1 130 . 17 LYS HE3 H 2.867 0.01 2 131 . 18 ASN N N 117.914 0.2 1 132 . 18 ASN H H 8.572 0.01 1 133 . 18 ASN CA C 55.823 0.2 1 134 . 18 ASN HA H 4.531 0.01 1 135 . 18 ASN CB C 37.622 0.2 1 136 . 18 ASN HB3 H 2.952 0.01 2 137 . 18 ASN HB2 H 2.804 0.01 2 138 . 18 ASN ND2 N 112.479 0.2 1 139 . 18 ASN HD21 H 6.966 0.01 2 140 . 18 ASN HD22 H 7.676 0.01 2 141 . 19 GLU N N 123.475 0.2 1 142 . 19 GLU H H 8.072 0.01 1 143 . 19 GLU HA H 4.163 0.01 1 144 . 19 GLU CB C 29.839 0.2 1 145 . 19 GLU HB3 H 2.079 0.01 2 146 . 19 GLU HB2 H 1.998 0.01 2 147 . 19 GLU CG C 36.258 0.2 1 148 . 19 GLU HG3 H 2.416 0.01 2 149 . 19 GLU HG2 H 2.208 0.01 2 150 . 20 PHE N N 120.071 0.2 1 151 . 20 PHE H H 8.584 0.01 1 152 . 20 PHE HA H 5.095 0.01 1 153 . 20 PHE HB3 H 3.561 0.01 2 154 . 20 PHE HB2 H 3.512 0.01 2 155 . 20 PHE HD1 H 7.211 0.01 3 156 . 20 PHE HE1 H 7.290 0.01 3 157 . 21 LYS N N 122.649 0.2 1 158 . 21 LYS H H 9.039 0.01 1 159 . 21 LYS HA H 3.989 0.01 1 160 . 21 LYS HB3 H 2.013 0.01 2 161 . 21 LYS HB2 H 1.783 0.01 2 162 . 21 LYS CG C 24.327 0.2 1 163 . 21 LYS HG3 H 1.222 0.01 2 164 . 21 LYS HG2 H 1.067 0.01 2 165 . 21 LYS CD C 27.183 0.2 1 166 . 21 LYS HD3 H 1.426 0.01 2 167 . 21 LYS HD2 H 0.710 0.01 2 168 . 22 ALA N N 120.437 0.2 1 169 . 22 ALA H H 7.872 0.01 1 170 . 22 ALA HA H 4.181 0.01 1 171 . 22 ALA CB C 17.513 0.2 1 172 . 22 ALA HB H 1.526 0.01 1 173 . 23 ALA N N 119.550 0.2 1 174 . 23 ALA H H 7.560 0.01 1 175 . 23 ALA CA C 54.722 0.2 1 176 . 23 ALA HA H 4.157 0.01 1 177 . 23 ALA HB H 1.797 0.01 1 178 . 24 PHE N N 120.142 0.2 1 179 . 24 PHE H H 8.588 0.01 1 180 . 24 PHE HA H 3.561 0.01 1 181 . 24 PHE CB C 39.200 0.2 1 182 . 24 PHE HB3 H 3.167 0.01 2 183 . 24 PHE HB2 H 2.784 0.01 2 184 . 24 PHE HD1 H 6.561 0.01 3 185 . 24 PHE HE1 H 7.218 0.01 3 186 . 24 PHE HZ H 7.615 0.01 1 187 . 25 ASP N N 115.957 0.2 1 188 . 25 ASP H H 8.664 0.01 1 189 . 25 ASP HA H 4.286 0.01 1 190 . 25 ASP HB3 H 2.697 0.01 2 191 . 25 ASP HB2 H 2.454 0.01 2 192 . 26 ILE N N 119.787 0.2 1 193 . 26 ILE H H 7.214 0.01 1 194 . 26 ILE CA C 62.143 0.2 1 195 . 26 ILE HA H 3.674 0.01 1 196 . 26 ILE HB H 1.756 0.01 1 197 . 26 ILE HG13 H 1.605 0.01 2 198 . 26 ILE HG12 H 1.111 0.01 2 199 . 26 ILE CD1 C 12.716 0.2 1 200 . 26 ILE HD1 H 0.779 0.01 1 201 . 26 ILE HG2 H 0.502 0.01 1 202 . 27 PHE N N 118.904 0.2 1 203 . 27 PHE H H 7.652 0.01 1 204 . 27 PHE HA H 4.471 0.01 1 205 . 27 PHE HB3 H 3.076 0.01 2 206 . 27 PHE HB2 H 2.704 0.01 2 207 . 27 PHE HD1 H 7.260 0.01 3 208 . 27 PHE HE1 H 7.427 0.01 3 209 . 28 ILE N N 113.175 0.2 1 210 . 28 ILE H H 7.593 0.01 1 211 . 28 ILE HA H 4.046 0.01 1 212 . 28 ILE HB H 1.791 0.01 1 213 . 28 ILE HG13 H 1.044 0.01 1 214 . 28 ILE HG12 H 0.612 0.01 1 215 . 28 ILE HD1 H 0.153 0.01 1 216 . 28 ILE CG2 C 17.657 0.2 1 217 . 28 ILE HG2 H 0.731 0.01 1 218 . 29 GLN N N 122.721 0.2 1 219 . 29 GLN H H 7.663 0.01 1 220 . 29 GLN HA H 4.023 0.01 1 221 . 29 GLN HG2 H 2.429 0.01 2 222 . 29 GLN HB2 H 2.110 0.01 2 223 . 29 GLN NE2 N 112.689 0.2 1 224 . 29 GLN HE21 H 6.919 0.01 2 225 . 29 GLN HE22 H 7.676 0.01 2 226 . 30 ASP N N 117.326 0.2 1 227 . 30 ASP H H 8.339 0.01 1 228 . 30 ASP HA H 4.734 0.01 1 229 . 30 ASP HB3 H 2.846 0.01 2 230 . 30 ASP HB2 H 2.594 0.01 2 231 . 31 ALA N N 124.085 0.2 1 232 . 31 ALA H H 7.807 0.01 1 233 . 31 ALA HA H 4.434 0.01 1 234 . 31 ALA CB C 19.885 0.2 1 235 . 31 ALA HB H 1.541 0.01 1 236 . 32 GLU N N 123.207 0.2 1 237 . 32 GLU H H 9.045 0.01 1 238 . 32 GLU HA H 4.188 0.01 1 239 . 32 GLU HB3 H 2.075 0.01 2 240 . 32 GLU CG C 36.335 0.2 1 241 . 32 GLU HG3 H 2.329 0.01 2 242 . 33 ASP N N 116.690 0.2 1 243 . 33 ASP H H 8.315 0.01 1 244 . 33 ASP HA H 4.656 0.01 1 245 . 33 ASP HB3 H 2.945 0.01 2 246 . 33 ASP HB2 H 2.685 0.01 2 247 . 34 GLY N N 106.658 0.2 1 248 . 34 GLY H H 8.029 0.01 1 249 . 34 GLY HA3 H 4.023 0.01 2 250 . 34 GLY HA2 H 3.887 0.01 2 251 . 35 CYS N N 113.908 0.2 1 252 . 35 CYS H H 7.509 0.01 1 253 . 35 CYS HA H 5.075 0.01 1 254 . 35 CYS CB C 31.412 0.2 1 255 . 35 CYS HB3 H 2.765 0.01 2 256 . 35 CYS HB2 H 2.607 0.01 2 257 . 36 ILE N N 118.979 0.2 1 258 . 36 ILE H H 8.535 0.01 1 259 . 36 ILE HA H 4.168 0.01 1 260 . 36 ILE HB H 1.637 0.01 1 261 . 36 ILE HG13 H 1.354 0.01 1 262 . 36 ILE CD1 C 15.256 0.2 1 263 . 36 ILE HD1 H 0.631 0.01 1 264 . 36 ILE CG2 C 17.356 0.2 1 265 . 36 ILE HG2 H 0.804 0.01 1 266 . 37 SER N N 122.395 0.2 1 267 . 37 SER H H 9.219 0.01 1 268 . 37 SER HA H 4.637 0.01 1 269 . 37 SER HB3 H 4.204 0.01 2 270 . 37 SER HB2 H 3.808 0.01 2 271 . 38 THR N N 117.841 0.2 1 272 . 38 THR H H 8.573 0.01 1 273 . 38 THR HA H 3.784 0.01 1 274 . 38 THR HB H 4.270 0.01 1 275 . 38 THR HG2 H 1.065 0.01 1 276 . 39 LYS N N 120.151 0.2 1 277 . 39 LYS H H 8.103 0.01 1 278 . 39 LYS HA H 4.169 0.01 1 279 . 39 LYS CB C 32.228 0.2 1 280 . 39 LYS HB3 H 1.863 0.01 2 281 . 39 LYS CG C 25.056 0.2 1 282 . 39 LYS HG3 H 1.510 0.01 2 283 . 39 LYS HG2 H 1.435 0.01 2 284 . 39 LYS CD C 29.409 0.2 1 285 . 39 LYS HD3 H 1.704 0.01 2 286 . 40 GLU N N 116.664 0.2 1 287 . 40 GLU H H 7.678 0.01 1 288 . 40 GLU HA H 4.557 0.01 1 289 . 40 GLU HB3 H 2.236 0.01 2 290 . 40 GLU HB2 H 1.907 0.01 2 291 . 40 GLU HG2 H 2.382 0.01 2 292 . 41 LEU N N 119.457 0.2 1 293 . 41 LEU H H 7.495 0.01 1 294 . 41 LEU HA H 3.832 0.01 1 295 . 41 LEU HB3 H 1.604 0.01 2 296 . 41 LEU HB2 H 1.520 0.01 2 297 . 41 LEU HG H 1.692 0.01 1 298 . 41 LEU CD1 C 23.160 0.2 1 299 . 41 LEU HD1 H 0.819 0.01 2 300 . 41 LEU CD2 C 24.600 0.2 1 301 . 41 LEU HD2 H 0.868 0.01 2 302 . 42 GLY N N 108.112 0.2 1 303 . 42 GLY H H 8.830 0.01 1 304 . 42 GLY HA3 H 3.848 0.01 2 305 . 42 GLY HA2 H 3.528 0.01 2 306 . 43 LYS N N 122.106 0.2 1 307 . 43 LYS H H 7.532 0.01 1 308 . 43 LYS HA H 3.990 0.01 1 309 . 43 LYS CB C 32.254 0.2 1 310 . 43 LYS HB2 H 1.943 0.01 2 311 . 43 LYS CG C 25.167 0.2 1 312 . 43 LYS HG3 H 1.572 0.01 2 313 . 43 LYS HG2 H 1.398 0.01 2 314 . 43 LYS CD C 29.631 0.2 1 315 . 43 LYS HD2 H 1.803 0.01 2 316 . 44 VAL N N 120.446 0.2 1 317 . 44 VAL H H 7.536 0.01 1 318 . 44 VAL HA H 3.385 0.01 1 319 . 44 VAL HB H 1.946 0.01 1 320 . 44 VAL HG2 H 0.529 0.01 2 321 . 44 VAL CG1 C 20.984 0.2 1 322 . 44 VAL HG1 H 0.540 0.01 2 323 . 45 MET N N 116.257 0.2 1 324 . 45 MET H H 8.337 0.01 1 325 . 45 MET HA H 3.999 0.01 1 326 . 45 MET HB3 H 2.103 0.01 2 327 . 45 MET HB2 H 1.749 0.01 2 328 . 45 MET HG3 H 2.555 0.01 2 329 . 45 MET HG2 H 2.371 0.01 2 330 . 45 MET CE C 18.141 0.2 1 331 . 45 MET HE H 1.864 0.01 1 332 . 46 ARG N N 118.999 0.2 1 333 . 46 ARG H H 8.019 0.01 1 334 . 46 ARG HA H 4.611 0.01 1 335 . 46 ARG HB2 H 1.924 0.01 2 336 . 46 ARG CG C 29.387 0.2 1 337 . 46 ARG HG2 H 1.782 0.01 2 338 . 46 ARG CD C 43.250 0.2 1 339 . 46 ARG HD3 H 3.293 0.01 2 340 . 46 ARG HD2 H 3.195 0.01 2 341 . 47 MET N N 122.372 0.2 1 342 . 47 MET H H 8.117 0.01 1 343 . 47 MET HA H 4.312 0.01 1 344 . 47 MET HB3 H 2.515 0.01 2 345 . 47 MET HB2 H 2.523 0.01 2 346 . 47 MET CG C 32.645 0.2 1 347 . 47 MET HG3 H 2.942 0.01 2 348 . 47 MET HG2 H 2.755 0.01 2 349 . 47 MET CE C 17.179 0.2 1 350 . 47 MET HE H 2.228 0.01 1 351 . 48 LEU N N 118.391 0.2 1 352 . 48 LEU H H 7.658 0.01 1 353 . 48 LEU HA H 4.539 0.01 1 354 . 48 LEU HB3 H 1.978 0.01 2 355 . 48 LEU HB2 H 1.865 0.01 2 356 . 48 LEU HG H 1.964 0.01 1 357 . 48 LEU CD1 C 26.729 0.2 1 358 . 48 LEU HD1 H 0.921 0.01 2 359 . 48 LEU HD2 H 1.140 0.01 2 360 . 49 GLY N N 107.654 0.2 1 361 . 49 GLY H H 7.940 0.01 1 362 . 49 GLY HA3 H 4.260 0.01 2 363 . 49 GLY HA2 H 3.840 0.01 2 364 . 50 GLN N N 118.885 0.2 1 365 . 50 GLN H H 8.194 0.01 1 366 . 50 GLN HA H 4.479 0.01 1 367 . 50 GLN HB2 H 1.638 0.01 2 368 . 50 GLN HG2 H 2.191 0.01 2 369 . 50 GLN NE2 N 112.682 0.2 1 370 . 50 GLN HE21 H 6.910 0.01 2 371 . 50 GLN HE22 H 7.484 0.01 2 372 . 51 ASN N N 117.167 0.2 1 373 . 51 ASN H H 8.850 0.01 1 374 . 51 ASN HA H 5.141 0.01 1 375 . 51 ASN CB C 39.278 0.2 1 376 . 51 ASN HB3 H 2.748 0.01 2 377 . 51 ASN HB2 H 2.523 0.01 2 378 . 51 ASN ND2 N 112.953 0.2 1 379 . 51 ASN HD21 H 7.666 0.01 2 380 . 51 ASN HD22 H 6.819 0.01 2 381 . 52 PRO HA H 4.773 0.01 1 382 . 52 PRO HB3 H 2.318 0.01 2 383 . 52 PRO HB2 H 2.204 0.01 2 384 . 52 PRO HG3 H 2.026 0.01 2 385 . 52 PRO HG2 H 1.856 0.01 2 386 . 52 PRO CD C 51.530 0.2 1 387 . 52 PRO HD3 H 3.634 0.01 2 388 . 52 PRO HD2 H 3.296 0.01 2 389 . 53 THR N N 114.905 0.2 1 390 . 53 THR H H 8.916 0.01 1 391 . 53 THR HA H 4.630 0.01 1 392 . 53 THR HB H 4.825 0.01 1 393 . 53 THR CG2 C 21.745 0.2 1 394 . 53 THR HG2 H 1.390 0.01 1 395 . 53 THR HG1 H 5.843 0.01 1 396 . 54 PRO HA H 4.172 0.01 1 397 . 54 PRO HB3 H 2.388 0.01 2 398 . 54 PRO HG3 H 2.116 0.01 2 399 . 54 PRO HD3 H 3.955 0.01 2 400 . 54 PRO HD2 H 3.911 0.01 2 401 . 55 GLU N N 117.848 0.2 1 402 . 55 GLU H H 8.906 0.01 1 403 . 55 GLU HA H 4.025 0.01 1 404 . 55 GLU HB3 H 2.063 0.01 2 405 . 55 GLU HB2 H 1.927 0.01 2 406 . 55 GLU CG C 37.324 0.2 1 407 . 55 GLU HG3 H 2.486 0.01 2 408 . 55 GLU HG2 H 2.247 0.01 2 409 . 56 GLU N N 121.875 0.2 1 410 . 56 GLU H H 7.871 0.01 1 411 . 56 GLU HA H 4.006 0.01 1 412 . 56 GLU HB3 H 2.326 0.01 2 413 . 56 GLU HB2 H 1.861 0.01 2 414 . 56 GLU HG3 H 2.463 0.01 2 415 . 57 LEU N N 121.585 0.2 1 416 . 57 LEU H H 8.704 0.01 1 417 . 57 LEU HA H 4.002 0.01 1 418 . 57 LEU HB3 H 1.833 0.01 2 419 . 57 LEU HB2 H 1.442 0.01 2 420 . 57 LEU CG C 26.913 0.2 1 421 . 57 LEU HG H 1.560 0.01 1 422 . 57 LEU CD1 C 25.268 0.2 1 423 . 57 LEU HD1 H 0.816 0.01 2 424 . 58 GLN N N 117.809 0.2 1 425 . 58 GLN H H 7.909 0.01 1 426 . 58 GLN HA H 3.822 0.01 1 427 . 58 GLN CB C 28.653 0.2 1 428 . 58 GLN HB2 H 2.133 0.01 2 429 . 58 GLN CG C 33.684 0.2 1 430 . 58 GLN HG2 H 2.387 0.01 2 431 . 58 GLN NE2 N 117.258 0.2 1 432 . 58 GLN HE21 H 6.980 0.01 2 433 . 58 GLN HE22 H 7.961 0.01 2 434 . 59 GLU N N 118.363 0.2 1 435 . 59 GLU H H 7.808 0.01 1 436 . 59 GLU HA H 4.066 0.01 1 437 . 59 GLU CB C 29.491 0.2 1 438 . 59 GLU HB2 H 2.076 0.01 2 439 . 59 GLU CG C 36.467 0.2 1 440 . 59 GLU HG3 H 2.428 0.01 2 441 . 59 GLU HG2 H 2.186 0.01 2 442 . 60 MET N N 117.806 0.2 1 443 . 60 MET H H 7.835 0.01 1 444 . 60 MET HA H 3.975 0.01 1 445 . 60 MET HB3 H 2.195 0.01 2 446 . 60 MET HB2 H 2.182 0.01 2 447 . 60 MET HG3 H 2.443 0.01 2 448 . 60 MET HG2 H 2.433 0.01 2 449 . 60 MET CE C 17.582 0.2 1 450 . 60 MET HE H 1.980 0.01 1 451 . 61 ILE N N 120.623 0.2 1 452 . 61 ILE H H 8.360 0.01 1 453 . 61 ILE HA H 3.203 0.01 1 454 . 61 ILE HB H 1.894 0.01 1 455 . 61 ILE CG1 C 23.972 0.2 2 456 . 61 ILE HG13 H 1.793 0.01 1 457 . 61 ILE HG12 H 0.804 0.01 1 458 . 61 ILE CD1 C 14.270 0.2 1 459 . 61 ILE HD1 H 0.683 0.01 1 460 . 61 ILE CG2 C 17.235 0.2 1 461 . 61 ILE HG2 H 0.879 0.01 1 462 . 62 ASP N N 117.843 0.2 1 463 . 62 ASP H H 8.339 0.01 1 464 . 62 ASP HA H 4.290 0.01 1 465 . 62 ASP CB C 40.112 0.2 1 466 . 62 ASP HB3 H 2.809 0.01 2 467 . 62 ASP HB2 H 2.640 0.01 2 468 . 63 GLU N N 116.208 0.2 1 469 . 63 GLU H H 7.644 0.01 1 470 . 63 GLU CA C 58.130 0.2 1 471 . 63 GLU HA H 4.183 0.01 1 472 . 63 GLU CB C 30.814 0.2 1 473 . 63 GLU HB2 H 2.029 0.01 2 474 . 63 GLU HG3 H 2.413 0.01 2 475 . 63 GLU HG2 H 2.290 0.01 2 476 . 64 VAL N N 115.089 0.2 1 477 . 64 VAL H H 8.266 0.01 1 478 . 64 VAL HA H 4.032 0.01 1 479 . 64 VAL HB H 2.136 0.01 1 480 . 64 VAL CG2 C 20.590 0.2 1 481 . 64 VAL HG2 H 0.941 0.01 2 482 . 64 VAL CG1 C 21.819 0.2 1 483 . 64 VAL HG1 H 0.854 0.01 2 484 . 65 ASP N N 119.678 0.2 1 485 . 65 ASP H H 8.385 0.01 1 486 . 65 ASP HA H 4.986 0.01 1 487 . 65 ASP HB3 H 2.966 0.01 2 488 . 65 ASP HB2 H 2.074 0.01 2 489 . 66 GLU N N 126.759 0.2 1 490 . 66 GLU H H 8.194 0.01 1 491 . 66 GLU HA H 4.004 0.01 1 492 . 66 GLU CB C 30.396 0.2 1 493 . 66 GLU HB3 H 2.171 0.01 2 494 . 66 GLU HB2 H 2.164 0.01 2 495 . 66 GLU CG C 36.702 0.2 1 496 . 66 GLU HG3 H 2.429 0.01 2 497 . 66 GLU HG2 H 2.349 0.01 2 498 . 67 ASP N N 113.633 0.2 1 499 . 67 ASP H H 7.980 0.01 1 500 . 67 ASP HA H 4.659 0.01 1 501 . 67 ASP CB C 39.716 0.2 1 502 . 67 ASP HB3 H 3.105 0.01 2 503 . 67 ASP HB2 H 2.756 0.01 2 504 . 68 GLY N N 109.358 0.2 1 505 . 68 GLY H H 7.982 0.01 1 506 . 68 GLY HA3 H 3.865 0.01 2 507 . 68 GLY HA2 H 3.785 0.01 2 508 . 69 SER N N 115.778 0.2 1 509 . 69 SER H H 8.449 0.01 1 510 . 69 SER HA H 4.218 0.01 1 511 . 69 SER HB3 H 3.926 0.01 2 512 . 70 GLY N N 116.624 0.2 1 513 . 70 GLY H H 10.893 0.01 1 514 . 70 GLY HA3 H 4.222 0.01 2 515 . 70 GLY HA2 H 3.624 0.01 2 516 . 71 THR N N 110.492 0.2 1 517 . 71 THR H H 7.898 0.01 1 518 . 71 THR HA H 5.071 0.01 1 519 . 71 THR HB H 3.951 0.01 1 520 . 71 THR CG2 C 22.563 0.2 1 521 . 71 THR HG2 H 1.169 0.01 1 522 . 72 VAL N N 126.863 0.2 1 523 . 72 VAL H H 9.873 0.01 1 524 . 72 VAL HA H 5.126 0.01 1 525 . 72 VAL HB H 2.188 0.01 1 526 . 72 VAL CG2 C 21.481 0.2 1 527 . 72 VAL HG2 H 1.159 0.01 2 528 . 72 VAL CG1 C 21.845 0.2 1 529 . 72 VAL HG1 H 0.816 0.01 2 530 . 73 ASP N N 127.425 0.2 1 531 . 73 ASP H H 8.550 0.01 1 532 . 73 ASP HA H 5.228 0.01 1 533 . 73 ASP HB3 H 3.294 0.01 2 534 . 73 ASP HB2 H 2.783 0.01 2 535 . 74 PHE N N 118.354 0.2 1 536 . 74 PHE H H 8.849 0.01 1 537 . 74 PHE HA H 3.388 0.01 1 538 . 74 PHE HB3 H 2.604 0.01 2 539 . 74 PHE HB2 H 2.497 0.01 2 540 . 74 PHE HD1 H 6.615 0.01 3 541 . 74 PHE HE1 H 7.177 0.01 3 542 . 74 PHE HZ H 7.442 0.01 1 543 . 75 ASP N N 117.762 0.2 1 544 . 75 ASP H H 7.749 0.01 1 545 . 75 ASP HA H 4.076 0.01 1 546 . 75 ASP HB3 H 2.743 0.01 2 547 . 75 ASP HB2 H 2.603 0.01 2 548 . 76 GLU N N 121.167 0.2 1 549 . 76 GLU H H 8.404 0.01 1 550 . 76 GLU HA H 4.021 0.01 1 551 . 76 GLU HB3 H 2.379 0.01 2 552 . 76 GLU HB2 H 1.982 0.01 2 553 . 76 GLU HG3 H 2.923 0.01 2 554 . 76 GLU HG2 H 2.468 0.01 2 555 . 77 PHE N N 122.205 0.2 1 556 . 77 PHE H H 8.964 0.01 1 557 . 77 PHE HA H 3.871 0.01 1 558 . 77 PHE HB3 H 3.183 0.01 2 559 . 77 PHE HB2 H 3.083 0.01 2 560 . 77 PHE HD1 H 7.002 0.01 3 561 . 77 PHE HE1 H 7.395 0.01 3 562 . 78 LEU N N 118.685 0.2 1 563 . 78 LEU H H 8.015 0.01 1 564 . 78 LEU HA H 3.388 0.01 1 565 . 78 LEU HB3 H 1.889 0.01 2 566 . 78 LEU HB2 H 1.047 0.01 2 567 . 78 LEU HG H 1.056 0.01 1 568 . 78 LEU CD1 C 26.057 0.2 1 569 . 78 LEU HD1 H 0.662 0.01 2 570 . 78 LEU CD2 C 24.169 0.2 1 571 . 78 LEU HD2 H 0.711 0.01 2 572 . 79 VAL N N 118.363 0.2 1 573 . 79 VAL H H 6.983 0.01 1 574 . 79 VAL HA H 3.185 0.01 1 575 . 79 VAL HB H 2.321 0.01 1 576 . 79 VAL CG2 C 23.667 0.2 1 577 . 79 VAL HG2 H 1.016 0.01 2 578 . 79 VAL CG1 C 21.415 0.2 1 579 . 79 VAL HG1 H 0.570 0.01 2 580 . 80 MET N N 118.972 0.2 1 581 . 80 MET H H 7.835 0.01 1 582 . 80 MET HA H 3.510 0.01 1 583 . 80 MET HB3 H 2.138 0.01 2 584 . 80 MET HB2 H 1.819 0.01 2 585 . 80 MET HG3 H 2.534 0.01 2 586 . 80 MET HG2 H 2.008 0.01 2 587 . 80 MET CE C 18.205 0.2 1 588 . 80 MET HE H 1.775 0.01 1 589 . 81 MET N N 116.716 0.2 1 590 . 81 MET H H 8.136 0.01 1 591 . 81 MET HA H 3.923 0.01 1 592 . 81 MET HB3 H 1.482 0.01 2 593 . 81 MET HB2 H 0.910 0.01 2 594 . 81 MET HG3 H 1.256 0.01 2 595 . 81 MET HG2 H 0.984 0.01 2 596 . 81 MET CE C 19.070 0.2 1 597 . 81 MET HE H 1.358 0.01 1 598 . 82 VAL N N 116.474 0.2 1 599 . 82 VAL H H 7.952 0.01 1 600 . 82 VAL HA H 3.952 0.01 1 601 . 82 VAL HB H 2.237 0.01 1 602 . 82 VAL CG2 C 22.832 0.2 1 603 . 82 VAL HG2 H 1.132 0.01 2 604 . 82 VAL CG1 C 21.885 0.2 1 605 . 82 VAL HG1 H 0.996 0.01 2 606 . 83 ARG N N 121.461 0.2 1 607 . 83 ARG H H 8.012 0.01 1 608 . 83 ARG HA H 3.776 0.01 1 609 . 83 ARG HB3 H 1.865 0.01 2 610 . 83 ARG HB2 H 1.679 0.01 2 611 . 83 ARG HG3 H 1.399 0.01 2 612 . 83 ARG HG2 H 1.136 0.01 2 613 . 84 CYS N N 115.501 0.2 1 614 . 84 CYS H H 7.804 0.01 1 615 . 84 CYS HA H 4.282 0.01 1 616 . 84 CYS HB2 H 2.888 0.01 2 617 . 85 MET N N 119.316 0.2 1 618 . 85 MET H H 7.644 0.01 1 619 . 85 MET HA H 4.300 0.01 1 620 . 85 MET HB3 H 2.200 0.01 2 621 . 85 MET HB2 H 2.096 0.01 2 622 . 85 MET CG C 32.107 0.2 1 623 . 85 MET HG3 H 2.807 0.01 2 624 . 85 MET HG2 H 2.606 0.01 2 625 . 85 MET CE C 16.885 0.2 1 626 . 85 MET HE H 2.150 0.01 1 627 . 86 LYS N N 121.618 0.2 1 628 . 86 LYS H H 7.930 0.01 1 629 . 86 LYS HA H 4.311 0.01 1 630 . 86 LYS CB C 33.071 0.2 1 631 . 86 LYS HB2 H 1.875 0.01 2 632 . 86 LYS CG C 24.410 0.2 1 633 . 86 LYS HG2 H 1.477 0.01 2 634 . 86 LYS CD C 28.984 0.2 1 635 . 86 LYS HD2 H 1.718 0.01 2 636 . 86 LYS HE2 H 3.034 0.01 2 637 . 87 ASP N N 122.447 0.2 1 638 . 87 ASP H H 8.479 0.01 1 639 . 87 ASP CA C 54.169 0.2 1 640 . 87 ASP HA H 4.688 0.01 1 641 . 87 ASP HB3 H 2.781 0.01 2 642 . 87 ASP HB2 H 2.669 0.01 2 643 . 88 ASP N N 122.417 0.2 1 644 . 88 ASP H H 8.408 0.01 1 645 . 88 ASP CA C 54.026 0.2 1 646 . 88 ASP HA H 4.713 0.01 1 647 . 88 ASP CB C 41.023 0.2 1 648 . 88 ASP HB3 H 2.750 0.01 2 649 . 88 ASP HB2 H 2.671 0.01 2 650 . 89 SER N N 121.797 0.2 1 651 . 89 SER H H 8.046 0.01 1 652 . 89 SER CA C 60.389 0.2 1 653 . 89 SER HA H 4.221 0.01 1 654 . 89 SER CB C 64.625 0.2 1 655 . 89 SER HB3 H 3.878 0.01 2 stop_ save_