data_5247 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Letter to the Editor: Sequence-specific chemical shift assignment of calcium-loaded murine S100A4 ; _BMRB_accession_number 5247 _BMRB_flat_file_name bmr5247.str _Entry_type original _Submission_date 2001-12-28 _Accession_date 2001-12-28 _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 Cox Cathleen J. . 2 Dutta Kaushik . . 3 Basavappa Ravi . . 4 Pascal Steven M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 4 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 432 "13C chemical shifts" 377 "15N chemical shifts" 99 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-08-22 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 5127 'chemical shifts of murine apo-mts1' stop_ _Original_release_date 2002-08-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: Sequence-specific chemical shift assignment of Calcium-loaded murine Mts1 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cox Cathleen J. . 2 Dutta Kaushik . . 3 Basavappa Ravi . . 4 Pascal Steven M. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 23 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 153 _Page_last 154 _Year 2002 _Details . loop_ _Keyword mts1 s100 EF-hand stop_ save_ ################################## # Molecular system description # ################################## save_system_mts1 _Saveframe_category molecular_system _Mol_system_name 'murine mts1' _Abbreviation_common 'mts1, S100A4' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'mts1 subunit 1' $mts1 'mts1 subunit 2' $mts1 'calcium ion I' $CA 'calcium ion II' $CA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'mts1 subunit 1' 1 'mts1 subunit 2' stop_ loop_ _Biological_function 'metastasis inducer' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_mts1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common mts1 _Abbreviation_common S100A4 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 106 _Mol_residue_sequence ; GPGSAMARPLEEALDVIVST FHKYSGKEGDKFKLNKTELK ELLTRELPSFLGKRTDEAAF QKVMSNLDSNRDNEVDFQEY CVFLSCIAMMCNEFFEGCPD KEPRKK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -5 GLY 2 -4 PRO 3 -3 GLY 4 -2 SER 5 -1 ALA 6 1 MET 7 2 ALA 8 3 ARG 9 4 PRO 10 5 LEU 11 6 GLU 12 7 GLU 13 8 ALA 14 9 LEU 15 10 ASP 16 11 VAL 17 12 ILE 18 13 VAL 19 14 SER 20 15 THR 21 16 PHE 22 17 HIS 23 18 LYS 24 19 TYR 25 20 SER 26 21 GLY 27 22 LYS 28 23 GLU 29 24 GLY 30 25 ASP 31 26 LYS 32 27 PHE 33 28 LYS 34 29 LEU 35 30 ASN 36 31 LYS 37 32 THR 38 33 GLU 39 34 LEU 40 35 LYS 41 36 GLU 42 37 LEU 43 38 LEU 44 39 THR 45 40 ARG 46 41 GLU 47 42 LEU 48 43 PRO 49 44 SER 50 45 PHE 51 46 LEU 52 47 GLY 53 48 LYS 54 49 ARG 55 50 THR 56 51 ASP 57 52 GLU 58 53 ALA 59 54 ALA 60 55 PHE 61 56 GLN 62 57 LYS 63 58 VAL 64 59 MET 65 60 SER 66 61 ASN 67 62 LEU 68 63 ASP 69 64 SER 70 65 ASN 71 66 ARG 72 67 ASP 73 68 ASN 74 69 GLU 75 70 VAL 76 71 ASP 77 72 PHE 78 73 GLN 79 74 GLU 80 75 TYR 81 76 CYS 82 77 VAL 83 78 PHE 84 79 LEU 85 80 SER 86 81 CYS 87 82 ILE 88 83 ALA 89 84 MET 90 85 MET 91 86 CYS 92 87 ASN 93 88 GLU 94 89 PHE 95 90 PHE 96 91 GLU 97 92 GLY 98 93 CYS 99 94 PRO 100 95 ASP 101 96 LYS 102 97 GLU 103 98 PRO 104 99 ARG 105 100 LYS 106 101 LYS 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 5127 mts1 100.00 106 100.00 100.00 5.53e-71 DBJ BAA00148 "pEL98 protein [Mus musculus]" 95.28 101 100.00 100.00 1.00e-66 DBJ BAB22543 "unnamed protein product [Mus musculus]" 95.28 101 100.00 100.00 1.00e-66 DBJ BAE35841 "unnamed protein product [Mus musculus]" 95.28 101 100.00 100.00 1.00e-66 EMBL CAA29282 "unnamed protein product [Mus musculus]" 95.28 101 100.00 100.00 1.00e-66 EMBL CAA34316 "unnamed protein product [Mus musculus]" 95.28 101 100.00 100.00 1.00e-66 GB AAA39750 "mts1, partial [Mus musculus]" 50.94 54 100.00 100.00 8.39e-31 GB AAH51214 "S100 calcium binding protein A4 [Mus musculus]" 95.28 101 100.00 100.00 1.00e-66 GB AAH94635 "S100 calcium binding protein A4 [Mus musculus]" 95.28 101 100.00 100.00 1.00e-66 GB EDL15116 "S100 calcium binding protein A4 [Mus musculus]" 95.28 101 100.00 100.00 1.00e-66 PRF 1402276A "pEL98 protein" 95.28 101 100.00 100.00 1.00e-66 PRF 2003278A "mts1 gene" 95.28 101 100.00 100.00 1.00e-66 REF NP_035441 "protein S100-A4 [Mus musculus]" 95.28 101 100.00 100.00 1.00e-66 REF XP_006501240 "PREDICTED: protein S100-A4 isoform X1 [Mus musculus]" 95.28 101 100.00 100.00 1.00e-66 REF XP_006501241 "PREDICTED: protein S100-A4 isoform X2 [Mus musculus]" 95.28 101 100.00 100.00 1.00e-66 SP P07091 "RecName: Full=Protein S100-A4; AltName: Full=Metastasin; AltName: Full=Metastatic cell protein; AltName: Full=PEL98; AltName: F" 95.28 101 100.00 100.00 1.00e-66 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 Mon Jun 20 11:33:06 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 _Strain $mts1 Mouse 10090 Eukaryota Metazoa Mus musculus BALB/C 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 _Details $mts1 'recombinant technology' 'E. Coli' Escherichia coli Bl21(DE3) plasmid hMBP3C 'The first five residues (GPGSA) are a cloning artifact.' 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $mts1 . mM 2.0 3.0 '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_NMRview _Saveframe_category software _Name NMRview _Version . _Details . save_ save_nmrPipe _Saveframe_category software _Name nmrPipe _Version . _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label $sample_1 save_ save_CACB(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name CACB(CO)NH _Sample_label $sample_1 save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CO)NH _Sample_label $sample_1 save_ save_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _Sample_label $sample_1 save_ save_H(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name H(CO)NH _Sample_label $sample_1 save_ save_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 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 CACB(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name H(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.1 n/a temperature 313 0.5 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 . . . 1.0 $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_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'mts1 subunit 1' _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 -4 2 PRO CA C 62.754 0.05 1 2 -4 2 PRO HA H 4.526 0.02 1 3 -4 2 PRO CB C 34.580 0.05 1 4 -4 2 PRO HB3 H 2.161 0.02 2 5 -4 2 PRO HB2 H 2.372 0.02 2 6 -4 2 PRO CG C 24.833 0.05 1 7 -4 2 PRO HG3 H 1.883 0.02 2 8 -4 2 PRO HG2 H 1.943 0.02 2 9 -4 2 PRO CD C 50.280 0.05 1 10 -4 2 PRO HD3 H 3.597 0.02 1 11 -4 2 PRO HD2 H 3.597 0.02 1 12 -4 2 PRO C C 176.849 0.05 1 13 -3 3 GLY N N 111.090 0.03 1 14 -3 3 GLY H H 8.580 0.02 1 15 -3 3 GLY CA C 45.397 0.05 1 16 -3 3 GLY HA3 H 4.016 0.02 1 17 -3 3 GLY HA2 H 4.016 0.02 1 18 -3 3 GLY C C 173.920 0.05 1 19 -2 4 SER N N 116.383 0.03 1 20 -2 4 SER H H 8.276 0.02 1 21 -2 4 SER CA C 58.291 0.05 1 22 -2 4 SER HA H 4.502 0.02 1 23 -2 4 SER CB C 64.045 0.05 1 24 -2 4 SER HB3 H 3.868 0.02 1 25 -2 4 SER HB2 H 3.868 0.02 1 26 -2 4 SER C C 174.281 0.05 1 27 -1 5 ALA N N 126.759 0.03 1 28 -1 5 ALA H H 8.417 0.02 1 29 -1 5 ALA CA C 52.744 0.05 1 30 -1 5 ALA HA H 4.350 0.02 1 31 -1 5 ALA CB C 19.270 0.05 1 32 -1 5 ALA HB H 1.395 0.02 1 33 -1 5 ALA C C 177.544 0.05 1 34 1 6 MET N N 119.712 0.03 1 35 1 6 MET H H 8.201 0.02 1 36 1 6 MET CA C 55.032 0.05 1 37 1 6 MET HA H 4.484 0.02 1 38 1 6 MET CB C 27.092 0.05 1 39 1 6 MET HB3 H 2.134 0.02 2 40 1 6 MET HB2 H 2.260 0.02 2 41 1 6 MET HG3 H 2.950 0.02 1 42 1 6 MET HG2 H 2.950 0.02 1 43 1 6 MET C C 174.845 0.05 1 44 2 7 ALA N N 126.547 0.03 1 45 2 7 ALA H H 8.244 0.02 1 46 2 7 ALA CA C 52.505 0.05 1 47 2 7 ALA HA H 4.385 0.02 1 48 2 7 ALA CB C 19.843 0.05 1 49 2 7 ALA HB H 1.417 0.02 1 50 2 7 ALA C C 177.581 0.05 1 51 3 8 ARG N N 122.266 0.03 1 52 3 8 ARG H H 8.868 0.02 1 53 3 8 ARG CA C 53.132 0.05 1 54 3 8 ARG CB C 28.921 0.05 1 55 4 9 PRO CA C 66.458 0.05 1 56 4 9 PRO HA H 4.393 0.02 1 57 4 9 PRO CB C 32.464 0.05 1 58 4 9 PRO HB2 H 2.475 0.02 2 59 4 9 PRO HG2 H 2.090 0.02 2 60 4 9 PRO CD C 50.934 0.05 1 61 4 9 PRO C C 179.291 0.05 1 62 5 10 LEU N N 120.458 0.03 1 63 5 10 LEU H H 10.014 0.02 1 64 5 10 LEU CA C 57.833 0.05 1 65 5 10 LEU HA H 4.168 0.02 1 66 5 10 LEU CB C 42.596 0.05 1 67 5 10 LEU HB3 H 1.642 0.02 2 68 5 10 LEU HB2 H 1.970 0.02 2 69 5 10 LEU CG C 27.373 0.05 1 70 5 10 LEU HG H 1.763 0.02 1 71 5 10 LEU CD1 C 25.426 0.05 2 72 5 10 LEU HD1 H 1.058 0.02 2 73 5 10 LEU C C 178.650 0.05 1 74 6 11 GLU N N 117.344 0.03 1 75 6 11 GLU H H 6.993 0.02 1 76 6 11 GLU CA C 60.039 0.05 1 77 6 11 GLU HA H 3.927 0.02 1 78 6 11 GLU CB C 29.614 0.05 1 79 6 11 GLU HB2 H 1.393 0.02 2 80 6 11 GLU CG C 38.112 0.05 1 81 6 11 GLU HG2 H 2.235 0.02 2 82 6 11 GLU C C 179.600 0.05 1 83 7 12 GLU N N 120.103 0.03 1 84 7 12 GLU H H 8.306 0.02 1 85 7 12 GLU CA C 59.157 0.05 1 86 7 12 GLU HA H 4.154 0.02 1 87 7 12 GLU CB C 29.184 0.05 1 88 7 12 GLU HB2 H 2.157 0.02 2 89 7 12 GLU CG C 35.766 0.05 1 90 7 12 GLU HG3 H 2.336 0.02 2 91 7 12 GLU HG2 H 2.445 0.02 2 92 7 12 GLU C C 178.595 0.05 1 93 8 13 ALA N N 122.790 0.03 1 94 8 13 ALA H H 8.429 0.02 1 95 8 13 ALA CA C 55.422 0.05 1 96 8 13 ALA HA H 4.120 0.02 1 97 8 13 ALA CB C 18.100 0.05 1 98 8 13 ALA HB H 1.616 0.02 1 99 8 13 ALA C C 179.599 0.05 1 100 9 14 LEU N N 118.059 0.03 1 101 9 14 LEU H H 7.699 0.02 1 102 9 14 LEU CA C 58.284 0.05 1 103 9 14 LEU HA H 3.984 0.02 1 104 9 14 LEU CB C 41.664 0.05 1 105 9 14 LEU HB2 H 2.069 0.02 2 106 9 14 LEU CD1 C 26.111 0.05 2 107 9 14 LEU HD1 H 0.730 0.02 2 108 9 14 LEU C C 178.505 0.05 1 109 10 15 ASP N N 119.675 0.03 1 110 10 15 ASP H H 7.798 0.02 1 111 10 15 ASP CA C 57.751 0.05 1 112 10 15 ASP HA H 4.497 0.02 1 113 10 15 ASP CB C 40.388 0.05 1 114 10 15 ASP HB3 H 2.952 0.02 2 115 10 15 ASP HB2 H 2.953 0.02 2 116 10 15 ASP C C 179.573 0.05 1 117 11 16 VAL N N 122.691 0.03 1 118 11 16 VAL H H 8.483 0.02 1 119 11 16 VAL CA C 66.694 0.05 1 120 11 16 VAL HA H 4.442 0.02 1 121 11 16 VAL CB C 31.908 0.05 1 122 11 16 VAL HB H 2.366 0.02 1 123 11 16 VAL CG2 C 21.437 0.05 2 124 11 16 VAL HG2 H 0.879 0.02 2 125 11 16 VAL CG1 C 23.506 0.05 2 126 11 16 VAL HG1 H 1.193 0.02 2 127 11 16 VAL C C 180.279 0.05 1 128 12 17 ILE N N 126.561 0.03 1 129 12 17 ILE H H 8.456 0.02 1 130 12 17 ILE CA C 66.541 0.05 1 131 12 17 ILE CB C 38.314 0.05 1 132 13 18 VAL CA C 67.276 0.05 1 133 13 18 VAL HA H 3.944 0.02 1 134 13 18 VAL CB C 32.645 0.05 1 135 13 18 VAL HB H 2.271 0.02 1 136 13 18 VAL CG2 C 21.937 0.05 2 137 13 18 VAL HG2 H 0.758 0.02 2 138 13 18 VAL CG1 C 23.293 0.05 2 139 13 18 VAL HG1 H 1.209 0.02 2 140 13 18 VAL C C 178.255 0.05 1 141 14 19 SER N N 116.498 0.03 1 142 14 19 SER H H 9.075 0.02 1 143 14 19 SER CA C 62.657 0.05 1 144 14 19 SER HA H 4.065 0.02 1 145 14 19 SER HB2 H 3.966 0.02 2 146 14 19 SER C C 178.583 0.05 1 147 15 20 THR N N 119.505 0.03 1 148 15 20 THR H H 8.750 0.02 1 149 15 20 THR CA C 68.225 0.05 1 150 15 20 THR HA H 4.332 0.02 1 151 15 20 THR HB H 3.947 0.02 1 152 15 20 THR CG2 C 22.116 0.05 1 153 15 20 THR HG2 H 1.446 0.02 1 154 15 20 THR C C 175.019 0.05 1 155 16 21 PHE N N 120.137 0.03 1 156 16 21 PHE H H 7.034 0.02 1 157 16 21 PHE CA C 62.807 0.05 1 158 16 21 PHE HA H 3.526 0.02 1 159 16 21 PHE CB C 39.167 0.05 1 160 16 21 PHE HB3 H 2.731 0.02 2 161 16 21 PHE HB2 H 3.075 0.02 2 162 16 21 PHE C C 176.840 0.05 1 163 17 22 HIS N N 114.711 0.03 1 164 17 22 HIS H H 7.082 0.02 1 165 17 22 HIS CA C 57.537 0.05 1 166 17 22 HIS HA H 4.812 0.02 1 167 17 22 HIS CB C 29.282 0.05 1 168 17 22 HIS C C 178.150 0.05 1 169 18 23 LYS N N 123.112 0.03 1 170 18 23 LYS H H 8.014 0.02 1 171 19 24 TYR CA C 65.713 0.05 1 172 19 24 TYR HA H 4.329 0.02 1 173 19 24 TYR CB C 31.204 0.05 1 174 19 24 TYR C C 179.921 0.05 1 175 20 25 SER N N 116.754 0.03 1 176 20 25 SER H H 9.347 0.02 1 177 20 25 SER CA C 61.101 0.05 1 178 20 25 SER CB C 61.679 0.05 1 179 20 25 SER HB2 H 3.517 0.02 2 180 20 25 SER C C 177.112 0.05 1 181 21 26 GLY N N 110.617 0.03 1 182 21 26 GLY H H 7.621 0.02 1 183 21 26 GLY CA C 45.559 0.05 1 184 21 26 GLY HA3 H 3.840 0.02 2 185 21 26 GLY HA2 H 4.072 0.02 2 186 21 26 GLY C C 173.591 0.05 1 187 22 27 LYS N N 122.383 0.03 1 188 22 27 LYS H H 7.121 0.02 1 189 22 27 LYS CA C 60.203 0.05 1 190 22 27 LYS HA H 3.931 0.02 1 191 22 27 LYS CB C 33.010 0.05 1 192 22 27 LYS HB3 H 1.943 0.02 2 193 22 27 LYS HB2 H 2.123 0.02 2 194 22 27 LYS CG C 25.920 0.05 1 195 22 27 LYS HG2 H 1.390 0.02 2 196 22 27 LYS CD C 29.343 0.05 1 197 22 27 LYS HD2 H 1.704 0.02 2 198 22 27 LYS CE C 42.055 0.05 1 199 22 27 LYS HE2 H 2.929 0.02 2 200 22 27 LYS C C 177.543 0.05 1 201 23 28 GLU N N 116.754 0.03 1 202 23 28 GLU H H 9.539 0.02 1 203 23 28 GLU CA C 54.599 0.05 1 204 23 28 GLU HA H 4.594 0.02 1 205 23 28 GLU CB C 34.317 0.05 1 206 23 28 GLU HB3 H 1.787 0.02 2 207 23 28 GLU HB2 H 1.925 0.02 2 208 23 28 GLU CG C 35.766 0.05 1 209 23 28 GLU HG3 H 2.068 0.02 2 210 23 28 GLU HG2 H 2.174 0.02 2 211 23 28 GLU C C 176.988 0.05 1 212 24 29 GLY N N 114.266 0.03 1 213 24 29 GLY H H 8.931 0.02 1 214 24 29 GLY CA C 46.373 0.05 1 215 24 29 GLY HA3 H 4.096 0.02 2 216 24 29 GLY C C 173.700 0.05 1 217 25 30 ASP N N 126.528 0.03 1 218 25 30 ASP H H 8.401 0.02 1 219 25 30 ASP CA C 55.059 0.05 1 220 25 30 ASP HA H 4.419 0.02 1 221 25 30 ASP CB C 41.739 0.05 1 222 25 30 ASP HB3 H 2.633 0.02 2 223 25 30 ASP HB2 H 2.812 0.02 2 224 25 30 ASP C C 179.444 0.05 1 225 26 31 LYS N N 132.679 0.03 1 226 26 31 LYS H H 9.290 0.02 1 227 26 31 LYS CA C 58.021 0.05 1 228 26 31 LYS HA H 4.321 0.02 1 229 26 31 LYS CB C 31.464 0.05 1 230 26 31 LYS HB3 H 1.375 0.02 2 231 26 31 LYS HB2 H 1.545 0.02 2 232 26 31 LYS CG C 24.869 0.05 1 233 26 31 LYS HG2 H 1.223 0.02 2 234 26 31 LYS CD C 29.178 0.05 1 235 26 31 LYS CE C 42.204 0.05 1 236 26 31 LYS HE2 H 2.918 0.02 2 237 26 31 LYS C C 177.032 0.05 1 238 27 32 PHE N N 120.581 0.03 1 239 27 32 PHE H H 9.452 0.02 1 240 27 32 PHE CA C 55.988 0.05 1 241 27 32 PHE HA H 4.758 0.02 1 242 27 32 PHE CB C 39.154 0.05 1 243 27 32 PHE HB3 H 3.109 0.02 2 244 27 32 PHE HB2 H 3.702 0.02 2 245 27 32 PHE C C 173.645 0.05 1 246 28 33 LYS N N 115.818 0.03 1 247 28 33 LYS H H 7.102 0.02 1 248 28 33 LYS CA C 55.144 0.05 1 249 28 33 LYS HA H 5.081 0.02 1 250 28 33 LYS CB C 38.998 0.05 1 251 28 33 LYS HB2 H 1.666 0.02 2 252 28 33 LYS CG C 26.123 0.05 1 253 28 33 LYS HG2 H 1.479 0.02 2 254 28 33 LYS CD C 30.361 0.05 1 255 28 33 LYS CE C 42.155 0.05 1 256 28 33 LYS C C 174.646 0.05 1 257 29 34 LEU N N 126.441 0.03 1 258 29 34 LEU H H 9.479 0.02 1 259 29 34 LEU CA C 52.723 0.05 1 260 29 34 LEU HA H 5.187 0.02 1 261 29 34 LEU CB C 43.635 0.05 1 262 29 34 LEU CD1 C 27.718 0.05 2 263 29 34 LEU CD2 C 24.840 0.05 2 264 29 34 LEU C C 176.020 0.05 1 265 30 35 ASN N N 124.532 0.03 1 266 30 35 ASN H H 9.632 0.02 1 267 30 35 ASN CA C 50.997 0.05 1 268 30 35 ASN HA H 4.733 0.02 1 269 30 35 ASN CB C 37.512 0.05 1 270 30 35 ASN HB3 H 3.056 0.02 2 271 30 35 ASN HB2 H 3.432 0.02 2 272 30 35 ASN C C 175.321 0.05 1 273 31 36 LYS N N 116.746 0.03 1 274 31 36 LYS H H 8.357 0.02 1 275 31 36 LYS CA C 61.145 0.05 1 276 31 36 LYS HA H 3.994 0.02 1 277 31 36 LYS CB C 32.286 0.05 1 278 31 36 LYS HB3 H 1.878 0.02 1 279 31 36 LYS HB2 H 1.878 0.02 1 280 31 36 LYS CG C 25.041 0.05 1 281 31 36 LYS HG3 H 1.482 0.02 2 282 31 36 LYS HG2 H 1.540 0.02 2 283 31 36 LYS CD C 29.505 0.05 1 284 31 36 LYS HD2 H 1.725 0.02 2 285 31 36 LYS CE C 42.024 0.05 1 286 31 36 LYS HE2 H 2.964 0.02 2 287 31 36 LYS C C 178.089 0.05 1 288 32 37 THR N N 117.277 0.03 1 289 32 37 THR H H 7.491 0.02 1 290 32 37 THR CA C 66.439 0.05 1 291 32 37 THR HA H 4.212 0.02 1 292 32 37 THR CB C 68.694 0.05 1 293 32 37 THR HB H 3.764 0.02 1 294 32 37 THR CG2 C 22.423 0.05 1 295 32 37 THR HG2 H 1.195 0.02 1 296 32 37 THR C C 176.805 0.05 1 297 33 38 GLU N N 123.760 0.03 1 298 33 38 GLU H H 8.571 0.02 1 299 33 38 GLU CA C 59.188 0.05 1 300 33 38 GLU HA H 3.927 0.02 1 301 33 38 GLU CB C 31.142 0.05 1 302 33 38 GLU HB3 H 1.827 0.02 2 303 33 38 GLU HB2 H 2.153 0.02 2 304 33 38 GLU CG C 36.000 0.05 1 305 33 38 GLU C C 178.638 0.05 1 306 34 39 LEU N N 118.685 0.03 1 307 34 39 LEU H H 8.943 0.02 1 308 34 39 LEU CA C 57.844 0.05 1 309 34 39 LEU HA H 3.903 0.02 1 310 34 39 LEU CB C 41.898 0.05 1 311 34 39 LEU HB2 H 1.967 0.02 2 312 34 39 LEU CD1 C 26.623 0.05 2 313 34 39 LEU HD1 H 0.833 0.02 2 314 34 39 LEU CD2 C 22.711 0.05 2 315 34 39 LEU HD2 H 0.712 0.02 2 316 34 39 LEU C C 177.732 0.05 1 317 35 40 LYS N N 119.357 0.03 1 318 35 40 LYS H H 7.926 0.02 1 319 35 40 LYS CA C 60.143 0.05 1 320 35 40 LYS HA H 3.563 0.02 1 321 35 40 LYS CB C 31.836 0.05 1 322 35 40 LYS HB3 H 1.711 0.02 2 323 35 40 LYS HB2 H 2.146 0.02 2 324 35 40 LYS CG C 24.507 0.05 1 325 35 40 LYS HG3 H 0.649 0.02 2 326 35 40 LYS HG2 H 0.859 0.02 2 327 35 40 LYS CD C 29.411 0.05 1 328 35 40 LYS HD3 H 1.299 0.02 2 329 35 40 LYS HD2 H 1.358 0.02 2 330 35 40 LYS C C 179.399 0.05 1 331 36 41 GLU N N 121.665 0.03 1 332 36 41 GLU H H 7.801 0.02 1 333 36 41 GLU CA C 59.886 0.05 1 334 36 41 GLU HA H 3.799 0.02 1 335 36 41 GLU CB C 29.348 0.05 1 336 36 41 GLU HB3 H 2.158 0.02 1 337 36 41 GLU HB2 H 2.158 0.02 1 338 36 41 GLU CG C 36.549 0.05 1 339 36 41 GLU HG3 H 2.319 0.02 2 340 36 41 GLU HG2 H 2.507 0.02 2 341 36 41 GLU C C 176.467 0.05 1 342 37 42 LEU N N 121.712 0.03 1 343 37 42 LEU H H 7.837 0.02 1 344 37 42 LEU CA C 59.606 0.05 1 345 37 42 LEU CB C 41.964 0.05 1 346 37 42 LEU HB2 H 2.615 0.02 2 347 37 42 LEU CD1 C 27.407 0.05 2 348 37 42 LEU HD1 H 0.787 0.02 2 349 37 42 LEU C C 179.444 0.05 1 350 38 43 LEU N N 118.444 0.03 1 351 38 43 LEU H H 8.621 0.02 1 352 38 43 LEU CA C 58.933 0.05 1 353 38 43 LEU HA H 3.801 0.02 1 354 38 43 LEU CB C 42.339 0.05 1 355 38 43 LEU HB3 H 1.611 0.02 2 356 38 43 LEU HB2 H 1.935 0.02 2 357 38 43 LEU CG C 26.114 0.05 1 358 38 43 LEU HG H 1.410 0.02 1 359 38 43 LEU CD1 C 23.821 0.05 2 360 38 43 LEU HD1 H 0.889 0.02 2 361 38 43 LEU C C 178.500 0.05 1 362 39 44 THR N N 108.881 0.03 1 363 39 44 THR H H 7.898 0.02 1 364 39 44 THR CA C 65.542 0.05 1 365 39 44 THR HA H 4.144 0.02 1 366 39 44 THR CB C 69.827 0.05 1 367 39 44 THR HB H 3.893 0.02 1 368 39 44 THR CG2 C 21.890 0.05 1 369 39 44 THR HG2 H 1.282 0.02 1 370 39 44 THR C C 176.588 0.05 1 371 40 45 ARG N N 117.276 0.03 1 372 40 45 ARG H H 8.125 0.02 1 373 40 45 ARG CA C 58.003 0.05 1 374 40 45 ARG HA H 4.306 0.02 1 375 40 45 ARG CB C 31.367 0.05 1 376 40 45 ARG HB3 H 1.885 0.02 2 377 40 45 ARG HB2 H 2.090 0.02 2 378 40 45 ARG CG C 28.330 0.05 1 379 40 45 ARG HG3 H 1.747 0.02 2 380 40 45 ARG HG2 H 1.914 0.02 2 381 40 45 ARG CD C 43.548 0.05 1 382 40 45 ARG HD2 H 3.321 0.02 2 383 40 45 ARG C C 178.860 0.05 1 384 41 46 GLU N N 113.904 0.03 1 385 41 46 GLU H H 8.473 0.02 1 386 41 46 GLU CA C 55.032 0.05 1 387 41 46 GLU HA H 4.946 0.02 1 388 41 46 GLU CB C 29.825 0.05 1 389 41 46 GLU HB2 H 2.360 0.02 2 390 41 46 GLU CG C 35.109 0.05 1 391 41 46 GLU C C 176.882 0.05 1 392 42 47 LEU N N 118.577 0.03 1 393 42 47 LEU H H 7.419 0.02 1 394 42 47 LEU CA C 52.918 0.05 1 395 42 47 LEU CB C 44.504 0.05 1 396 45 50 PHE CA C 59.699 0.05 1 397 45 50 PHE HA H 4.295 0.02 1 398 45 50 PHE CB C 39.633 0.05 1 399 45 50 PHE HB3 H 1.710 0.02 2 400 45 50 PHE HB2 H 1.825 0.02 2 401 45 50 PHE C C 176.030 0.05 1 402 46 51 LEU N N 119.302 0.03 1 403 46 51 LEU H H 7.857 0.02 1 404 46 51 LEU CA C 55.598 0.05 1 405 46 51 LEU HA H 4.133 0.02 1 406 46 51 LEU CB C 42.530 0.05 1 407 46 51 LEU HB3 H 1.639 0.02 1 408 46 51 LEU HB2 H 1.639 0.02 1 409 46 51 LEU CG C 27.029 0.05 1 410 46 51 LEU HG H 1.722 0.02 1 411 46 51 LEU CD1 C 25.553 0.05 2 412 46 51 LEU HD1 H 0.917 0.02 2 413 46 51 LEU CD2 C 23.910 0.05 2 414 46 51 LEU HD2 H 0.852 0.02 2 415 46 51 LEU C C 178.154 0.05 1 416 47 52 GLY N N 107.261 0.03 1 417 47 52 GLY H H 7.792 0.02 1 418 47 52 GLY CA C 45.852 0.05 1 419 47 52 GLY HA3 H 3.836 0.02 2 420 47 52 GLY HA2 H 3.899 0.02 2 421 47 52 GLY C C 174.628 0.05 1 422 48 53 LYS N N 121.179 0.03 1 423 48 53 LYS H H 8.315 0.02 1 424 48 53 LYS CA C 56.757 0.05 1 425 48 53 LYS HA H 4.269 0.02 1 426 48 53 LYS CB C 32.559 0.05 1 427 48 53 LYS HB3 H 1.735 0.02 2 428 48 53 LYS HB2 H 1.923 0.02 2 429 48 53 LYS CG C 24.977 0.05 1 430 48 53 LYS HG2 H 1.432 0.02 2 431 48 53 LYS CD C 29.117 0.05 1 432 48 53 LYS HD2 H 1.668 0.02 2 433 48 53 LYS CE C 42.264 0.05 1 434 48 53 LYS HE3 H 2.974 0.02 1 435 48 53 LYS HE2 H 2.974 0.02 1 436 48 53 LYS C C 177.123 0.05 1 437 49 54 ARG N N 120.894 0.03 1 438 49 54 ARG H H 7.890 0.02 1 439 49 54 ARG CA C 55.786 0.05 1 440 49 54 ARG HA H 4.424 0.02 1 441 49 54 ARG CB C 30.031 0.05 1 442 49 54 ARG HB3 H 1.776 0.02 1 443 49 54 ARG HB2 H 1.776 0.02 1 444 49 54 ARG CG C 27.020 0.05 1 445 49 54 ARG HG3 H 1.555 0.02 1 446 49 54 ARG HG2 H 1.555 0.02 1 447 49 54 ARG CD C 43.466 0.05 1 448 49 54 ARG HD3 H 3.120 0.02 1 449 49 54 ARG HD2 H 3.120 0.02 1 450 49 54 ARG C C 175.608 0.05 1 451 50 55 THR N N 112.582 0.03 1 452 50 55 THR H H 7.924 0.02 1 453 50 55 THR CA C 61.614 0.05 1 454 50 55 THR HA H 4.296 0.02 1 455 50 55 THR CB C 69.216 0.05 1 456 50 55 THR HB H 4.211 0.02 1 457 50 55 THR CG2 C 21.880 0.05 1 458 50 55 THR HG2 H 1.061 0.02 1 459 50 55 THR C C 174.134 0.05 1 460 51 56 ASP N N 122.326 0.03 1 461 51 56 ASP H H 7.960 0.02 1 462 51 56 ASP CA C 53.124 0.05 1 463 51 56 ASP HA H 4.688 0.02 1 464 51 56 ASP CB C 41.728 0.05 1 465 51 56 ASP HB3 H 2.766 0.02 2 466 51 56 ASP HB2 H 2.897 0.02 2 467 51 56 ASP C C 175.984 0.05 1 468 52 57 GLU N N 121.768 0.03 1 469 52 57 GLU H H 8.519 0.02 1 470 52 57 GLU CA C 59.579 0.05 1 471 52 57 GLU HA H 4.160 0.02 1 472 52 57 GLU CB C 29.595 0.05 1 473 52 57 GLU HB3 H 2.085 0.02 2 474 52 57 GLU HB2 H 2.083 0.02 2 475 52 57 GLU CG C 35.934 0.05 1 476 52 57 GLU HG3 H 2.375 0.02 1 477 52 57 GLU HG2 H 2.375 0.02 1 478 52 57 GLU C C 178.789 0.05 1 479 53 58 ALA N N 122.500 0.03 1 480 53 58 ALA H H 8.298 0.02 1 481 53 58 ALA CA C 55.016 0.05 1 482 53 58 ALA HA H 4.153 0.02 1 483 53 58 ALA CB C 18.069 0.05 1 484 53 58 ALA HB H 1.443 0.02 1 485 53 58 ALA C C 180.436 0.05 1 486 54 59 ALA N N 122.337 0.03 1 487 54 59 ALA H H 7.941 0.02 1 488 54 59 ALA CA C 54.787 0.05 1 489 54 59 ALA HA H 4.052 0.02 1 490 54 59 ALA CB C 18.523 0.05 1 491 54 59 ALA HB H 1.353 0.02 1 492 54 59 ALA C C 180.601 0.05 1 493 55 60 PHE N N 118.251 0.03 1 494 55 60 PHE H H 8.026 0.02 1 495 55 60 PHE CA C 61.911 0.05 1 496 55 60 PHE HA H 4.082 0.02 1 497 55 60 PHE CB C 38.812 0.05 1 498 55 60 PHE HB3 H 3.048 0.02 2 499 55 60 PHE HB2 H 3.081 0.02 2 500 55 60 PHE C C 177.510 0.05 1 501 56 61 GLN N N 119.887 0.03 1 502 56 61 GLN H H 8.240 0.02 1 503 56 61 GLN CA C 58.795 0.05 1 504 56 61 GLN HA H 3.869 0.02 1 505 56 61 GLN CB C 28.024 0.05 1 506 56 61 GLN HB3 H 2.161 0.02 2 507 56 61 GLN HB2 H 2.185 0.02 2 508 56 61 GLN CG C 33.835 0.05 1 509 56 61 GLN HG3 H 2.472 0.02 1 510 56 61 GLN HG2 H 2.472 0.02 1 511 56 61 GLN C C 178.479 0.05 1 512 57 62 LYS N N 120.177 0.03 1 513 57 62 LYS H H 7.551 0.02 1 514 57 62 LYS CA C 59.185 0.05 1 515 57 62 LYS HA H 4.018 0.02 1 516 57 62 LYS CB C 32.054 0.05 1 517 57 62 LYS HB3 H 1.880 0.02 2 518 57 62 LYS HB2 H 1.902 0.02 2 519 57 62 LYS CG C 25.013 0.05 1 520 57 62 LYS HG3 H 1.408 0.02 2 521 57 62 LYS HG2 H 1.516 0.02 2 522 57 62 LYS CD C 29.200 0.05 1 523 57 62 LYS HD2 H 1.655 0.02 2 524 57 62 LYS CE C 42.288 0.05 1 525 57 62 LYS HE3 H 2.951 0.02 2 526 57 62 LYS HE2 H 2.952 0.02 2 527 57 62 LYS C C 178.795 0.05 1 528 58 63 VAL N N 120.167 0.03 1 529 58 63 VAL H H 7.457 0.02 1 530 58 63 VAL CA C 66.494 0.05 1 531 58 63 VAL HA H 3.622 0.02 1 532 58 63 VAL CB C 31.498 0.05 1 533 58 63 VAL HB H 1.962 0.02 1 534 58 63 VAL CG2 C 22.589 0.05 2 535 58 63 VAL HG2 H 0.729 0.02 2 536 58 63 VAL CG1 C 21.418 0.05 2 537 58 63 VAL HG1 H 1.006 0.02 2 538 58 63 VAL C C 177.918 0.05 1 539 59 64 MET N N 118.429 0.03 1 540 59 64 MET H H 7.870 0.02 1 541 59 64 MET CA C 58.597 0.05 1 542 59 64 MET HA H 3.984 0.02 1 543 59 64 MET CB C 31.405 0.05 1 544 59 64 MET HB3 H 1.662 0.02 2 545 59 64 MET HB2 H 2.065 0.02 2 546 59 64 MET CG C 32.718 0.05 1 547 59 64 MET C C 177.689 0.05 1 548 60 65 SER N N 113.117 0.03 1 549 60 65 SER H H 8.066 0.02 1 550 60 65 SER CA C 61.828 0.05 1 551 60 65 SER HA H 4.187 0.02 1 552 60 65 SER CB C 63.169 0.05 1 553 60 65 SER HB3 H 3.935 0.02 2 554 60 65 SER HB2 H 3.934 0.02 2 555 60 65 SER C C 176.074 0.05 1 556 61 66 ASN N N 118.956 0.03 1 557 61 66 ASN H H 7.685 0.02 1 558 61 66 ASN CA C 54.797 0.05 1 559 61 66 ASN HA H 4.519 0.02 1 560 61 66 ASN CB C 39.092 0.05 1 561 61 66 ASN HB3 H 2.796 0.02 2 562 61 66 ASN HB2 H 2.884 0.02 2 563 61 66 ASN C C 176.305 0.05 1 564 62 67 LEU N N 119.731 0.03 1 565 62 67 LEU H H 7.672 0.02 1 566 62 67 LEU CA C 56.819 0.05 1 567 62 67 LEU HA H 4.231 0.02 1 568 62 67 LEU CB C 43.587 0.05 1 569 62 67 LEU HB3 H 1.386 0.02 2 570 62 67 LEU HB2 H 1.547 0.02 2 571 62 67 LEU CD1 C 28.733 0.05 2 572 62 67 LEU HD1 H 0.451 0.02 2 573 62 67 LEU CD2 C 24.348 0.05 2 574 62 67 LEU C C 178.354 0.05 1 575 63 68 ASP N N 117.705 0.03 1 576 63 68 ASP H H 7.849 0.02 1 577 63 68 ASP CA C 52.814 0.05 1 578 63 68 ASP HA H 4.740 0.02 1 579 63 68 ASP CB C 39.551 0.05 1 580 63 68 ASP HB3 H 2.306 0.02 2 581 63 68 ASP HB2 H 2.821 0.02 2 582 63 68 ASP C C 177.068 0.05 1 583 64 69 SER N N 122.920 0.03 1 584 64 69 SER H H 8.193 0.02 1 585 64 69 SER CA C 60.631 0.05 1 586 64 69 SER HA H 4.237 0.02 1 587 64 69 SER CB C 63.394 0.05 1 588 64 69 SER HB3 H 3.977 0.02 2 589 64 69 SER HB2 H 3.976 0.02 2 590 64 69 SER C C 175.904 0.05 1 591 65 70 ASN N N 117.079 0.03 1 592 65 70 ASN H H 8.076 0.02 1 593 65 70 ASN CA C 51.966 0.05 1 594 65 70 ASN HA H 4.798 0.02 1 595 65 70 ASN CB C 37.193 0.05 1 596 65 70 ASN HB3 H 2.834 0.02 2 597 65 70 ASN HB2 H 3.253 0.02 2 598 65 70 ASN C C 174.827 0.05 1 599 66 71 ARG N N 115.875 0.03 1 600 66 71 ARG H H 7.651 0.02 1 601 66 71 ARG CA C 57.132 0.05 1 602 66 71 ARG HA H 4.054 0.02 1 603 66 71 ARG CB C 26.924 0.05 1 604 66 71 ARG HB2 H 1.964 0.02 2 605 66 71 ARG CG C 27.480 0.05 1 606 66 71 ARG HG3 H 1.562 0.02 1 607 66 71 ARG HG2 H 1.562 0.02 1 608 66 71 ARG CD C 43.486 0.05 1 609 66 71 ARG HD3 H 3.193 0.02 2 610 66 71 ARG HD2 H 3.232 0.02 2 611 66 71 ARG C C 175.486 0.05 1 612 67 72 ASP N N 119.594 0.03 1 613 67 72 ASP H H 8.514 0.02 1 614 67 72 ASP CA C 52.971 0.05 1 615 67 72 ASP HA H 4.727 0.02 1 616 67 72 ASP CB C 40.709 0.05 1 617 67 72 ASP HB3 H 2.354 0.02 2 618 67 72 ASP HB2 H 3.088 0.02 2 619 67 72 ASP C C 177.251 0.05 1 620 68 73 ASN N N 117.071 0.03 1 621 68 73 ASN H H 10.111 0.02 1 622 68 73 ASN CA C 55.122 0.05 1 623 68 73 ASN HA H 4.079 0.02 1 624 68 73 ASN CB C 37.862 0.05 1 625 68 73 ASN HB3 H 3.026 0.02 2 626 68 73 ASN HB2 H 3.142 0.02 2 627 68 73 ASN C C 173.368 0.05 1 628 69 74 GLU N N 116.863 0.03 1 629 69 74 GLU H H 7.823 0.02 1 630 69 74 GLU CA C 54.573 0.05 1 631 69 74 GLU HA H 4.855 0.02 1 632 69 74 GLU CB C 35.325 0.05 1 633 69 74 GLU HG2 H 2.125 0.02 2 634 69 74 GLU C C 175.637 0.05 1 635 70 75 VAL N N 126.583 0.03 1 636 70 75 VAL H H 10.000 0.02 1 637 70 75 VAL CA C 61.349 0.05 1 638 70 75 VAL HA H 5.239 0.02 1 639 70 75 VAL CB C 33.451 0.05 1 640 70 75 VAL HB H 2.167 0.02 1 641 70 75 VAL CG2 C 21.708 0.05 2 642 70 75 VAL HG2 H 0.837 0.02 2 643 70 75 VAL CG1 C 22.998 0.05 2 644 70 75 VAL HG1 H 1.119 0.02 2 645 70 75 VAL C C 176.070 0.05 1 646 71 76 ASP N N 129.347 0.03 1 647 71 76 ASP H H 9.147 0.02 1 648 71 76 ASP CA C 52.388 0.05 1 649 71 76 ASP HA H 5.128 0.02 1 650 71 76 ASP CB C 41.953 0.05 1 651 71 76 ASP HB3 H 2.573 0.02 2 652 71 76 ASP HB2 H 3.543 0.02 2 653 71 76 ASP C C 175.219 0.05 1 654 72 77 PHE N N 119.290 0.03 1 655 72 77 PHE H H 8.981 0.02 1 656 72 77 PHE CA C 56.193 0.05 1 657 72 77 PHE HA H 4.286 0.02 1 658 72 77 PHE CB C 39.423 0.05 1 659 72 77 PHE HB2 H 3.167 0.02 2 660 72 77 PHE C C 177.385 0.05 1 661 73 78 GLN N N 120.678 0.03 1 662 73 78 GLN H H 8.220 0.02 1 663 73 78 GLN CA C 60.372 0.05 1 664 73 78 GLN HA H 3.863 0.02 1 665 73 78 GLN CB C 28.283 0.05 1 666 73 78 GLN HB2 H 2.233 0.02 2 667 73 78 GLN CG C 34.625 0.05 1 668 73 78 GLN HG2 H 2.442 0.02 2 669 73 78 GLN C C 178.745 0.05 1 670 74 79 GLU N N 121.788 0.03 1 671 74 79 GLU H H 8.805 0.02 1 672 74 79 GLU CA C 59.169 0.05 1 673 74 79 GLU HA H 3.971 0.02 1 674 74 79 GLU CB C 30.278 0.05 1 675 74 79 GLU CG C 36.768 0.05 1 676 74 79 GLU C C 180.470 0.05 1 677 75 80 TYR N N 123.914 0.03 1 678 75 80 TYR H H 8.631 0.02 1 679 81 86 CYS CA C 57.856 0.05 1 680 81 86 CYS HA H 4.593 0.02 1 681 81 86 CYS CB C 39.643 0.05 1 682 81 86 CYS HB3 H 2.952 0.02 2 683 81 86 CYS HB2 H 3.113 0.02 2 684 81 86 CYS C C 174.657 0.05 1 685 82 87 ILE N N 125.225 0.05 1 686 82 87 ILE H H 7.765 0.05 1 687 82 87 ILE CA C 60.812 0.05 1 688 82 87 ILE HA H 3.834 0.02 1 689 82 87 ILE CB C 39.124 0.05 1 690 82 87 ILE HB H 1.965 0.02 1 691 82 87 ILE CG1 C 27.032 0.05 1 692 82 87 ILE CD1 C 13.242 0.05 1 693 82 87 ILE HD1 H 1.003 0.02 1 694 82 87 ILE CG2 C 16.967 0.05 1 695 82 87 ILE C C 171.193 0.05 1 696 83 88 ALA N N 108.481 0.03 1 697 83 88 ALA H H 8.114 0.02 1 698 83 88 ALA CA C 52.452 0.03 1 699 83 88 ALA HA H 4.308 0.02 1 700 83 88 ALA CB C 19.419 0.03 1 701 83 88 ALA C C 176.329 0.03 1 702 84 89 MET N N 129.526 0.03 1 703 84 89 MET H H 7.759 0.02 1 704 84 89 MET CA C 59.209 0.05 1 705 84 89 MET CB C 32.292 0.05 1 706 84 89 MET CG C 33.101 0.05 1 707 84 89 MET C C 178.778 0.05 1 708 85 90 MET N N 121.419 0.03 1 709 85 90 MET H H 7.721 0.02 1 710 85 90 MET CA C 59.270 0.05 1 711 85 90 MET HA H 4.131 0.02 1 712 85 90 MET CB C 32.697 0.05 1 713 85 90 MET CG C 32.064 0.05 1 714 85 90 MET C C 178.878 0.05 1 715 86 91 CYS N N 119.276 0.03 1 716 86 91 CYS H H 8.481 0.02 1 717 86 91 CYS CA C 63.233 0.05 1 718 86 91 CYS HA H 4.194 0.02 1 719 86 91 CYS CB C 26.998 0.05 1 720 86 91 CYS HB3 H 3.058 0.02 2 721 86 91 CYS HB2 H 3.138 0.02 2 722 86 91 CYS C C 177.722 0.05 1 723 87 92 ASN N N 119.777 0.03 1 724 87 92 ASN H H 8.556 0.02 1 725 87 92 ASN CA C 56.786 0.05 1 726 87 92 ASN HA H 4.222 0.02 1 727 87 92 ASN CB C 39.045 0.05 1 728 87 92 ASN HB2 H 2.333 0.02 2 729 87 92 ASN C C 176.509 0.05 1 730 88 93 GLU N N 119.486 0.03 1 731 88 93 GLU H H 7.771 0.02 1 732 88 93 GLU CA C 58.981 0.05 1 733 88 93 GLU HA H 3.911 0.02 1 734 88 93 GLU CB C 28.817 0.05 1 735 88 93 GLU HB3 H 1.940 0.02 2 736 88 93 GLU HB2 H 2.058 0.02 2 737 88 93 GLU CG C 35.429 0.05 1 738 88 93 GLU HG3 H 2.202 0.02 2 739 88 93 GLU HG2 H 2.385 0.02 2 740 88 93 GLU C C 178.631 0.05 1 741 89 94 PHE N N 118.021 0.03 1 742 89 94 PHE H H 7.529 0.02 1 743 89 94 PHE CA C 59.265 0.05 1 744 89 94 PHE HA H 4.412 0.02 1 745 89 94 PHE CB C 38.738 0.05 1 746 89 94 PHE HB3 H 3.066 0.02 2 747 89 94 PHE HB2 H 3.182 0.02 2 748 89 94 PHE C C 177.130 0.05 1 749 90 95 PHE N N 121.175 0.03 1 750 90 95 PHE H H 7.797 0.02 1 751 90 95 PHE CA C 60.473 0.05 1 752 90 95 PHE HA H 4.036 0.02 1 753 90 95 PHE CB C 39.692 0.05 1 754 90 95 PHE HB3 H 2.858 0.02 2 755 90 95 PHE HB2 H 2.978 0.02 2 756 90 95 PHE C C 176.835 0.05 1 757 91 96 GLU N N 118.903 0.03 1 758 91 96 GLU H H 7.996 0.02 1 759 91 96 GLU CA C 57.131 0.05 1 760 91 96 GLU HA H 3.922 0.02 1 761 91 96 GLU CB C 29.788 0.05 1 762 91 96 GLU HB3 H 1.820 0.02 2 763 91 96 GLU HB2 H 1.875 0.02 2 764 91 96 GLU CG C 35.784 0.05 1 765 91 96 GLU HG3 H 2.294 0.02 2 766 91 96 GLU HG2 H 2.284 0.02 2 767 91 96 GLU C C 176.736 0.05 1 768 92 97 GLY N N 107.644 0.03 1 769 92 97 GLY H H 7.542 0.02 1 770 92 97 GLY CA C 45.398 0.05 1 771 92 97 GLY HA3 H 3.863 0.02 2 772 92 97 GLY HA2 H 3.862 0.02 2 773 92 97 GLY C C 173.653 0.05 1 774 93 98 CYS N N 120.294 0.03 1 775 93 98 CYS H H 7.945 0.02 1 776 93 98 CYS CA C 56.680 0.05 1 777 93 98 CYS HA H 4.633 0.02 1 778 93 98 CYS CB C 27.632 0.05 1 779 93 98 CYS HB2 H 2.796 0.05 2 780 94 99 PRO CA C 63.722 0.05 1 781 94 99 PRO HA H 4.439 0.02 1 782 94 99 PRO CB C 32.070 0.05 1 783 94 99 PRO HB3 H 1.941 0.02 2 784 94 99 PRO HB2 H 2.290 0.02 2 785 94 99 PRO CG C 27.346 0.05 1 786 94 99 PRO HG2 H 2.016 0.02 2 787 94 99 PRO CD C 51.141 0.05 1 788 94 99 PRO HD2 H 3.796 0.02 2 789 94 99 PRO C C 176.615 0.05 1 790 95 100 ASP N N 120.523 0.03 1 791 95 100 ASP H H 8.214 0.02 1 792 95 100 ASP CA C 54.593 0.05 1 793 95 100 ASP HA H 4.531 0.02 1 794 95 100 ASP CB C 41.056 0.05 1 795 95 100 ASP HB3 H 2.597 0.02 2 796 95 100 ASP HB2 H 2.681 0.02 2 797 95 100 ASP C C 176.171 0.05 1 798 96 101 LYS N N 121.272 0.03 1 799 96 101 LYS H H 8.088 0.02 1 800 96 101 LYS CA C 56.236 0.05 1 801 96 101 LYS HA H 4.258 0.02 1 802 96 101 LYS CB C 33.104 0.05 1 803 96 101 LYS HB3 H 1.714 0.02 2 804 96 101 LYS HB2 H 1.827 0.02 2 805 96 101 LYS CG C 24.781 0.05 1 806 96 101 LYS HG2 H 1.372 0.02 2 807 96 101 LYS CD C 29.068 0.05 1 808 96 101 LYS HD2 H 1.628 0.02 2 809 96 101 LYS CE C 42.309 0.05 1 810 96 101 LYS HE3 H 2.951 0.02 2 811 96 101 LYS HE2 H 2.952 0.02 2 812 96 101 LYS C C 176.235 0.05 1 813 97 102 GLU N N 122.552 0.03 1 814 97 102 GLU H H 8.057 0.02 1 815 97 102 GLU CA C 54.279 0.05 1 816 97 102 GLU CB C 29.867 0.05 1 817 98 103 PRO CA C 62.234 0.05 1 818 98 103 PRO HA H 4.788 0.02 1 819 98 103 PRO CB C 34.285 0.05 1 820 98 103 PRO HB3 H 2.079 0.02 2 821 98 103 PRO HB2 H 2.353 0.02 2 822 98 103 PRO CG C 24.875 0.05 1 823 98 103 PRO HG3 H 1.893 0.02 2 824 98 103 PRO HG2 H 1.925 0.02 2 825 98 103 PRO CD C 50.228 0.05 1 826 98 103 PRO HD2 H 3.535 0.02 2 827 98 103 PRO C C 176.192 0.05 1 828 99 104 ARG N N 123.284 0.03 1 829 99 104 ARG H H 8.415 0.02 1 830 99 104 ARG CA C 56.088 0.05 1 831 99 104 ARG HA H 4.283 0.02 1 832 99 104 ARG CB C 30.997 0.05 1 833 99 104 ARG HB3 H 1.745 0.02 2 834 99 104 ARG HB2 H 1.816 0.02 2 835 99 104 ARG CG C 27.233 0.05 1 836 99 104 ARG HG2 H 1.631 0.02 2 837 99 104 ARG CD C 43.468 0.05 1 838 99 104 ARG HD3 H 3.182 0.02 1 839 99 104 ARG HD2 H 3.182 0.02 1 840 99 104 ARG C C 176.217 0.05 1 841 100 105 LYS N N 123.972 0.03 1 842 100 105 LYS H H 8.217 0.02 1 843 100 105 LYS CA C 56.416 0.05 1 844 100 105 LYS HA H 4.296 0.02 1 845 100 105 LYS CB C 33.258 0.05 1 846 100 105 LYS HB3 H 1.720 0.02 2 847 100 105 LYS HB2 H 1.831 0.02 2 848 100 105 LYS CG C 24.743 0.05 1 849 100 105 LYS HG2 H 1.423 0.02 2 850 100 105 LYS CD C 29.182 0.05 1 851 100 105 LYS HD2 H 1.666 0.02 2 852 100 105 LYS CE C 42.297 0.05 1 853 100 105 LYS HE3 H 2.982 0.02 1 854 100 105 LYS HE2 H 2.982 0.02 1 855 100 105 LYS C C 175.496 0.05 1 856 101 106 LYS N N 128.614 0.03 1 857 101 106 LYS H H 7.856 0.02 1 858 101 106 LYS CA C 57.825 0.05 1 859 101 106 LYS CB C 34.354 0.05 1 stop_ save_ save_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details 'Chemical shifts due to different conformers.' loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'mts1 subunit 1' _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 -3 3 GLY N N 111.090 0.03 1 2 -3 3 GLY H H 8.580 0.02 1 3 -3 3 GLY CA C 45.451 0.05 1 4 -3 3 GLY HA3 H 3.982 0.02 1 5 -3 3 GLY HA2 H 3.982 0.02 1 6 -3 3 GLY C C 174.345 0.05 1 7 -2 4 SER N N 116.174 0.03 1 8 -2 4 SER H H 8.064 0.02 1 9 -2 4 SER CA C 58.341 0.05 1 10 -2 4 SER HA H 4.443 0.02 1 11 -2 4 SER CB C 63.932 0.05 1 12 -2 4 SER HB2 H 3.874 0.02 2 13 -2 4 SER C C 174.417 0.05 1 14 -1 5 ALA N N 126.376 0.03 1 15 -1 5 ALA H H 8.285 0.02 1 16 -1 5 ALA C C 177.595 0.05 1 17 1 6 MET N N 119.553 0.03 1 18 1 6 MET H H 8.130 0.02 1 19 1 6 MET CA C 55.304 0.05 1 20 1 6 MET HA H 4.447 0.02 1 21 1 6 MET CB C 33.092 0.05 1 22 1 6 MET HB3 H 1.984 0.02 2 23 1 6 MET HB2 H 2.087 0.02 2 24 1 6 MET CG C 32.204 0.05 1 25 1 6 MET HG3 H 2.431 0.02 2 26 1 6 MET HG2 H 2.572 0.02 2 27 1 6 MET C C 175.725 0.05 1 28 2 7 ALA N N 125.971 0.03 1 29 2 7 ALA H H 8.131 0.02 1 30 2 7 ALA C C 177.597 0.05 1 31 3 8 ARG N N 121.884 0.03 1 32 3 8 ARG H H 8.776 0.02 1 33 98 103 PRO CA C 63.270 0.05 1 34 98 103 PRO HA H 4.393 0.02 1 35 98 103 PRO CB C 32.117 0.05 1 36 98 103 PRO HB3 H 1.868 0.02 2 37 98 103 PRO HB2 H 2.246 0.02 2 38 98 103 PRO CG C 27.456 0.05 1 39 98 103 PRO HG2 H 1.989 0.02 2 40 98 103 PRO CD C 50.741 0.05 1 41 98 103 PRO HD3 H 3.656 0.02 2 42 98 103 PRO HD2 H 3.768 0.02 2 43 98 103 PRO C C 176.829 0.05 1 44 99 104 ARG N N 121.684 0.03 1 45 99 104 ARG H H 8.253 0.02 1 stop_ save_ save_shift_set_3 _Saveframe_category assigned_chemical_shifts _Details 'Chemical shifts due to different conformers.' loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'mts1 subunit 1' _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 6 MET N N 119.100 0.03 1 2 1 6 MET H H 8.322 0.02 1 stop_ save_ save_shift_set_4 _Saveframe_category assigned_chemical_shifts _Details 'Chemical shifts due to different conformers.' loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'mts1 subunit 1' _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 6 MET N N 118.973 0.03 1 2 1 6 MET H H 8.273 0.02 1 stop_ save_