data_18101 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H,15N and 13C backbone and side chain chemical shifts of Human Halo S100A1 ; _BMRB_accession_number 18101 _BMRB_flat_file_name bmr18101.str _Entry_type original _Submission_date 2011-11-23 _Accession_date 2011-11-23 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Human S100A1 Ca2+ bound form' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gupta Arun A. . 2 Yu Chin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 473 "13C chemical shifts" 371 "15N chemical shifts" 90 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-14 update BMRB 'update entry citation' 2012-02-10 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C and 15N backbone and side chain resonance assignments of human halo S100A1.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22311340 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gupta Arun A. . 2 Mohan Sepuru K. . 3 Chin Yu . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 6 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 213 _Page_last 215 _Year 2012 _Details . loop_ _Keyword Assignment 'Calcium binding protein' 'Human Halo S100A1' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name S100A1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label S100A1 $S100A1 'Calcium ion' $CA stop_ _System_molecular_weight 10545.8 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_S100A1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common S100A1 _Molecular_mass 10545.8 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 94 _Mol_residue_sequence ; MGSELETAMETLINVFHAHS GKEGDKYKLSKKELKELLQT ELSGFLDAQKDVDAVDKVMK ELDENGDGEVDFQEYVVLVA ALTVACNNFFWENS ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 SER 4 GLU 5 LEU 6 GLU 7 THR 8 ALA 9 MET 10 GLU 11 THR 12 LEU 13 ILE 14 ASN 15 VAL 16 PHE 17 HIS 18 ALA 19 HIS 20 SER 21 GLY 22 LYS 23 GLU 24 GLY 25 ASP 26 LYS 27 TYR 28 LYS 29 LEU 30 SER 31 LYS 32 LYS 33 GLU 34 LEU 35 LYS 36 GLU 37 LEU 38 LEU 39 GLN 40 THR 41 GLU 42 LEU 43 SER 44 GLY 45 PHE 46 LEU 47 ASP 48 ALA 49 GLN 50 LYS 51 ASP 52 VAL 53 ASP 54 ALA 55 VAL 56 ASP 57 LYS 58 VAL 59 MET 60 LYS 61 GLU 62 LEU 63 ASP 64 GLU 65 ASN 66 GLY 67 ASP 68 GLY 69 GLU 70 VAL 71 ASP 72 PHE 73 GLN 74 GLU 75 TYR 76 VAL 77 VAL 78 LEU 79 VAL 80 ALA 81 ALA 82 LEU 83 THR 84 VAL 85 ALA 86 CYS 87 ASN 88 ASN 89 PHE 90 PHE 91 TRP 92 GLU 93 ASN 94 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-05 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16360 S100A1(aa)_monomer 100.00 94 100.00 100.00 1.37e-59 BMRB 17857 S100A1E32Q_calcium_binding_protein 98.94 93 98.92 100.00 2.70e-58 BMRB 18087 S100A1C85M 98.94 93 98.92 98.92 2.33e-57 BMRB 18088 "S100A1 with post-translational S-nitrosylation, strand 1" 98.94 93 98.92 98.92 3.81e-57 BMRB 18089 "S100A1 without Post-translational S-nitrosylation, stand 1" 98.94 93 100.00 100.00 1.18e-58 BMRB 18230 S100A1_monomer_1 98.94 93 100.00 100.00 1.18e-58 BMRB 18231 S100A1_Ca2+ 98.94 93 100.00 100.00 1.18e-58 BMRB 18545 S100A1C85M 98.94 93 98.92 98.92 2.33e-57 PDB 2JPT "Structural Changes Induced In Apo-s100a1 Protein By The Disulphide Formation Between Its Cys85 Residue And B- Mercaptoethanol" 98.94 93 97.85 98.92 3.24e-57 PDB 2L0P "Solution Structure Of Human Apo-S100a1 Protein By Nmr Spectroscopy" 100.00 94 100.00 100.00 1.37e-59 PDB 2LHL "Chemical Shift Assignments And Solution Structure Of Human Apo-S100a1 E32q Mutant" 98.94 93 98.92 100.00 2.70e-58 PDB 2LLS "Solution Structure Of Human Apo-S100a1 C85m" 98.94 93 98.92 98.92 2.33e-57 PDB 2LLT "Post-Translational S-Nitrosylation Is An Endogenous Factor Fine-Tuning Human S100a1 Protein Properties" 98.94 93 98.92 98.92 3.81e-57 PDB 2LLU "Post-Translational S-Nitrosylation Is An Endogenous Factor Fine-Tuning Human S100a1 Protein Properties" 98.94 93 100.00 100.00 1.18e-58 PDB 2LP2 "Solution Structure And Dynamics Of Human S100a1 Protein Modified At Cysteine 85 With Homocysteine Disulfide Bond Formation In C" 98.94 93 100.00 100.00 1.18e-58 PDB 2LP3 "Solution Structure Of S100a1 Ca2+" 98.94 93 100.00 100.00 1.18e-58 PDB 2LUX "Calcium Saturated Form Of Human C85m S100a1 Mutant" 98.94 93 98.92 98.92 2.33e-57 PDB 2M3W "Protein Structure Determination From A Set Of 4d Noesy" 98.94 93 98.92 100.00 2.70e-58 DBJ BAE90380 "unnamed protein product [Macaca fascicularis]" 100.00 94 100.00 100.00 1.37e-59 DBJ BAG35086 "unnamed protein product [Homo sapiens]" 100.00 94 100.00 100.00 1.37e-59 DBJ BAG70130 "S100 calcium binding protein A1 [Homo sapiens]" 100.00 94 100.00 100.00 1.37e-59 DBJ BAG70260 "S100 calcium binding protein A1 [Homo sapiens]" 100.00 94 100.00 100.00 1.37e-59 EMBL CAA41107 "S100 alpha protein [Homo sapiens]" 100.00 94 100.00 100.00 1.37e-59 EMBL CAH90674 "hypothetical protein [Pongo abelii]" 100.00 94 100.00 100.00 1.37e-59 GB AAH14392 "S100 calcium binding protein A1 [Homo sapiens]" 100.00 94 100.00 100.00 1.37e-59 GB AAI41992 "S100A1 protein [Bos taurus]" 100.00 94 98.94 98.94 6.11e-59 GB AAI48020 "S100A1 protein [Bos taurus]" 100.00 94 98.94 98.94 6.11e-59 GB AAP35584 "S100 calcium binding protein A1 [Homo sapiens]" 100.00 94 100.00 100.00 1.37e-59 GB AAP36328 "Homo sapiens S100 calcium binding protein A1 [synthetic construct]" 100.00 95 100.00 100.00 1.21e-59 PRF 2003367A "S-100 protein:SUBUNIT=alpha" 100.00 94 100.00 100.00 1.37e-59 REF NP_001092512 "protein S100-A1 [Bos taurus]" 100.00 94 98.94 98.94 6.11e-59 REF NP_001127319 "protein S100-A1 [Pongo abelii]" 100.00 94 100.00 100.00 1.37e-59 REF NP_001270255 "uncharacterized protein LOC101926181 [Macaca fascicularis]" 100.00 94 100.00 100.00 1.37e-59 REF NP_006262 "protein S100-A1 [Homo sapiens]" 100.00 94 100.00 100.00 1.37e-59 REF XP_001111015 "PREDICTED: protein S100-A1 isoform 1 [Macaca mulatta]" 100.00 94 100.00 100.00 1.37e-59 SP P02639 "RecName: Full=Protein S100-A1; AltName: Full=S-100 protein alpha chain; AltName: Full=S-100 protein subunit alpha; AltName: Ful" 100.00 94 98.94 98.94 6.11e-59 SP P23297 "RecName: Full=Protein S100-A1; AltName: Full=S-100 protein alpha chain; AltName: Full=S-100 protein subunit alpha; AltName: Ful" 100.00 94 100.00 100.00 1.37e-59 SP Q5RC36 "RecName: Full=Protein S100-A1; AltName: Full=S-100 protein alpha chain; AltName: Full=S-100 protein subunit alpha; AltName: Ful" 100.00 94 100.00 100.00 1.37e-59 TPG DAA31796 "TPA: S100 calcium binding protein A1 [Bos taurus]" 100.00 94 98.94 98.94 6.11e-59 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 Wed Nov 23 11:01:46 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 $S100A1 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $S100A1 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pET(20b)+ 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 $S100A1 1.5 mM '[U-100% 13C; U-100% 15N]' TRIS 20 mM 'natural abundance' 'sodium chloride' 15 mM 'natural abundance' 'Calcium chloride' 20 mM 'natural abundance' DTT 20 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCACO_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.015 . M pH 7.2 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio TSP C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 TSP H 1 'methyl protons' ppm 0.00 internal direct . . . 1.0 TSP N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HCACO' '3D C(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name S100A1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET H H 8.533 0.02 1 2 1 1 MET C C 177.175 0.20 1 3 1 1 MET CA C 54.237 0.200 1 4 1 1 MET CB C 33.497 0.200 1 5 1 1 MET N N 128.801 0.20 1 6 2 2 GLY HA2 H 3.970 0.020 2 7 2 2 GLY HA3 H 4.180 0.020 2 8 2 2 GLY C C 174.797 0.20 1 9 2 2 GLY CA C 45.300 0.200 1 10 3 3 SER H H 8.898 0.02 1 11 3 3 SER HA H 4.740 0.020 1 12 3 3 SER HB2 H 4.010 0.020 2 13 3 3 SER HB3 H 4.060 0.020 2 14 3 3 SER C C 176.309 0.20 1 15 3 3 SER CA C 57.800 0.200 1 16 3 3 SER CB C 65.400 0.200 1 17 3 3 SER N N 118.094 0.20 1 18 4 4 GLU H H 9.482 0.02 1 19 4 4 GLU HA H 4.140 0.020 1 20 4 4 GLU HB2 H 2.170 0.020 2 21 4 4 GLU HB3 H 2.020 0.020 2 22 4 4 GLU HG2 H 2.400 0.020 2 23 4 4 GLU HG3 H 2.400 0.020 2 24 4 4 GLU C C 180.546 0.20 1 25 4 4 GLU CA C 60.700 0.200 1 26 4 4 GLU CB C 29.700 0.200 1 27 4 4 GLU CG C 37.500 0.200 1 28 4 4 GLU N N 124.047 0.20 1 29 5 5 LEU H H 8.917 0.02 1 30 5 5 LEU HA H 4.100 0.020 1 31 5 5 LEU HB2 H 1.750 0.020 2 32 5 5 LEU HB3 H 1.770 0.020 2 33 5 5 LEU HG H 0.940 0.020 1 34 5 5 LEU HD1 H 0.820 0.020 2 35 5 5 LEU HD2 H 0.970 0.020 2 36 5 5 LEU C C 179.514 0.20 1 37 5 5 LEU CA C 58.400 0.200 1 38 5 5 LEU CB C 42.900 0.200 1 39 5 5 LEU CG C 24.700 0.200 1 40 5 5 LEU CD1 C 25.000 0.200 2 41 5 5 LEU CD2 C 24.700 0.200 2 42 5 5 LEU N N 120.419 0.20 1 43 6 6 GLU H H 8.369 0.02 1 44 6 6 GLU HA H 4.010 0.020 1 45 6 6 GLU HB2 H 2.300 0.020 2 46 6 6 GLU HB3 H 2.170 0.020 2 47 6 6 GLU HG2 H 2.270 0.020 2 48 6 6 GLU HG3 H 2.390 0.020 2 49 6 6 GLU C C 180.551 0.20 1 50 6 6 GLU CA C 60.300 0.200 1 51 6 6 GLU CB C 29.600 0.200 1 52 6 6 GLU CG C 36.200 0.200 1 53 6 6 GLU N N 119.390 0.20 1 54 7 7 THR H H 8.360 0.02 1 55 7 7 THR HA H 4.030 0.020 1 56 7 7 THR HB H 4.410 0.020 1 57 7 7 THR HG2 H 1.290 0.020 1 58 7 7 THR C C 177.350 0.20 1 59 7 7 THR CA C 66.800 0.200 1 60 7 7 THR CB C 69.000 0.200 1 61 7 7 THR CG2 C 21.800 0.200 1 62 7 7 THR N N 117.173 0.20 1 63 8 8 ALA H H 8.158 0.02 1 64 8 8 ALA HA H 4.220 0.020 1 65 8 8 ALA HB H 1.620 0.020 1 66 8 8 ALA CA C 56.000 0.200 1 67 8 8 ALA CB C 18.200 0.200 1 68 8 8 ALA N N 126.450 0.20 1 69 9 9 MET H H 8.252 0.02 1 70 9 9 MET HA H 3.840 0.020 1 71 9 9 MET HB2 H 2.360 0.020 2 72 9 9 MET HB3 H 2.360 0.020 2 73 9 9 MET HG2 H 2.750 0.020 2 74 9 9 MET HG3 H 2.480 0.020 2 75 9 9 MET C C 178.788 0.20 1 76 9 9 MET CA C 61.200 0.200 1 77 9 9 MET CB C 34.100 0.200 1 78 9 9 MET N N 117.253 0.20 1 79 10 10 GLU H H 8.038 0.02 1 80 10 10 GLU HA H 3.950 0.020 1 81 10 10 GLU HB2 H 2.250 0.020 2 82 10 10 GLU HB3 H 1.530 0.020 2 83 10 10 GLU HG2 H 2.570 0.020 2 84 10 10 GLU HG3 H 2.510 0.020 2 85 10 10 GLU C C 179.779 0.20 1 86 10 10 GLU CA C 60.100 0.200 1 87 10 10 GLU CB C 29.600 0.200 1 88 10 10 GLU CG C 37.000 0.200 1 89 10 10 GLU N N 118.185 0.20 1 90 11 11 THR H H 8.404 0.02 1 91 11 11 THR HA H 4.070 0.020 1 92 11 11 THR HB H 4.120 0.020 1 93 11 11 THR HG2 H 1.270 0.020 1 94 11 11 THR C C 176.597 0.20 1 95 11 11 THR CA C 67.600 0.200 1 96 11 11 THR CB C 67.900 0.200 1 97 11 11 THR CG2 C 21.900 0.200 1 98 11 11 THR N N 118.619 0.20 1 99 12 12 LEU H H 8.139 0.02 1 100 12 12 LEU HA H 3.950 0.020 1 101 12 12 LEU HB2 H 1.460 0.020 2 102 12 12 LEU HB3 H 1.460 0.020 2 103 12 12 LEU HG H 1.640 0.020 1 104 12 12 LEU HD1 H 0.810 0.020 2 105 12 12 LEU HD2 H 0.870 0.020 2 106 12 12 LEU C C 181.970 0.20 1 107 12 12 LEU CA C 59.600 0.200 1 108 12 12 LEU CB C 42.000 0.200 1 109 12 12 LEU CD1 C 25.000 0.200 2 110 12 12 LEU CD2 C 24.800 0.200 2 111 12 12 LEU N N 119.963 0.20 1 112 13 13 ILE H H 7.747 0.02 1 113 13 13 ILE HA H 3.820 0.020 1 114 13 13 ILE HB H 1.980 0.020 1 115 13 13 ILE HG12 H 1.510 0.020 2 116 13 13 ILE HG13 H 1.480 0.020 2 117 13 13 ILE HG2 H 0.730 0.020 1 118 13 13 ILE HD1 H 0.830 0.020 1 119 13 13 ILE C C 178.997 0.20 1 120 13 13 ILE CA C 66.000 0.200 1 121 13 13 ILE CB C 39.500 0.200 1 122 13 13 ILE CG1 C 27.300 0.200 1 123 13 13 ILE CG2 C 17.700 0.200 1 124 13 13 ILE CD1 C 14.200 0.200 1 125 13 13 ILE N N 119.915 0.20 1 126 14 14 ASN H H 9.056 0.02 1 127 14 14 ASN HA H 4.000 0.020 1 128 14 14 ASN HB2 H 2.160 0.020 2 129 14 14 ASN HB3 H 2.140 0.020 2 130 14 14 ASN C C 178.244 0.20 1 131 14 14 ASN CA C 58.000 0.200 1 132 14 14 ASN CB C 40.600 0.200 1 133 14 14 ASN N N 122.101 0.20 1 134 15 15 VAL H H 8.982 0.02 1 135 15 15 VAL HA H 3.830 0.020 1 136 15 15 VAL HB H 2.169 0.020 1 137 15 15 VAL HG1 H 1.140 0.020 2 138 15 15 VAL HG2 H 1.140 0.020 2 139 15 15 VAL C C 180.197 0.20 1 140 15 15 VAL CA C 66.696 0.200 1 141 15 15 VAL CB C 31.975 0.200 1 142 15 15 VAL N N 121.100 0.20 1 143 16 16 PHE H H 6.944 0.02 1 144 16 16 PHE HA H 3.489 0.020 1 145 16 16 PHE HB2 H 2.994 0.020 2 146 16 16 PHE HB3 H 2.994 0.020 2 147 16 16 PHE C C 178.286 0.20 1 148 16 16 PHE CA C 58.389 0.200 1 149 16 16 PHE CB C 39.458 0.200 1 150 16 16 PHE N N 117.540 0.20 1 151 17 17 HIS H H 7.704 0.02 1 152 17 17 HIS HB2 H 2.709 0.020 2 153 17 17 HIS HB3 H 2.877 0.020 2 154 17 17 HIS C C 177.342 0.20 1 155 17 17 HIS CA C 58.928 0.200 1 156 17 17 HIS CB C 29.295 0.200 1 157 17 17 HIS N N 115.322 0.20 1 158 18 18 ALA H H 8.078 0.02 1 159 18 18 ALA HA H 4.045 0.020 1 160 18 18 ALA HB H 1.327 0.020 1 161 18 18 ALA C C 179.905 0.20 1 162 18 18 ALA CA C 54.513 0.200 1 163 18 18 ALA CB C 18.172 0.200 1 164 18 18 ALA N N 123.700 0.20 1 165 19 19 HIS H H 7.021 0.02 1 166 19 19 HIS HA H 4.390 0.020 1 167 19 19 HIS HB2 H 3.750 0.020 2 168 19 19 HIS HB3 H 2.960 0.020 2 169 19 19 HIS C C 176.625 0.20 1 170 19 19 HIS CA C 57.700 0.200 1 171 19 19 HIS CB C 34.200 0.200 1 172 19 19 HIS N N 114.388 0.20 1 173 20 20 SER H H 8.528 0.02 1 174 20 20 SER HA H 4.720 0.020 1 175 20 20 SER HB2 H 3.670 0.020 2 176 20 20 SER HB3 H 3.670 0.020 2 177 20 20 SER C C 177.839 0.20 1 178 20 20 SER CA C 61.600 0.200 1 179 20 20 SER CB C 61.600 0.200 1 180 20 20 SER N N 114.220 0.20 1 181 21 21 GLY H H 7.713 0.02 1 182 21 21 GLY HA2 H 4.090 0.020 2 183 21 21 GLY HA3 H 3.790 0.020 2 184 21 21 GLY C C 174.559 0.20 1 185 21 21 GLY CA C 45.700 0.200 1 186 21 21 GLY N N 111.841 0.20 1 187 22 22 LYS H H 7.170 0.02 1 188 22 22 LYS HA H 3.920 0.020 1 189 22 22 LYS HB2 H 1.860 0.020 2 190 22 22 LYS HB3 H 1.880 0.020 2 191 22 22 LYS HG2 H 1.350 0.020 2 192 22 22 LYS HG3 H 1.380 0.020 2 193 22 22 LYS HD2 H 1.640 0.020 2 194 22 22 LYS HD3 H 1.590 0.020 2 195 22 22 LYS HE2 H 2.960 0.020 2 196 22 22 LYS HE3 H 2.930 0.020 2 197 22 22 LYS C C 178.230 0.20 1 198 22 22 LYS CA C 59.600 0.200 1 199 22 22 LYS CB C 33.000 0.200 1 200 22 22 LYS CG C 25.000 0.200 1 201 22 22 LYS CD C 29.700 0.200 1 202 22 22 LYS CE C 42.300 0.200 1 203 22 22 LYS N N 122.630 0.20 1 204 23 23 GLU H H 9.364 0.02 1 205 23 23 GLU HA H 4.610 0.020 1 206 23 23 GLU HB2 H 2.110 0.020 2 207 23 23 GLU HB3 H 2.070 0.020 2 208 23 23 GLU HG2 H 2.600 0.020 2 209 23 23 GLU HG3 H 2.550 0.020 2 210 23 23 GLU C C 177.211 0.20 1 211 23 23 GLU CA C 54.200 0.200 1 212 23 23 GLU CB C 33.400 0.200 1 213 23 23 GLU CG C 37.100 0.200 1 214 23 23 GLU N N 116.142 0.20 1 215 24 24 GLY H H 8.535 0.02 1 216 24 24 GLY HA2 H 4.100 0.020 2 217 24 24 GLY HA3 H 3.970 0.020 2 218 24 24 GLY C C 174.742 0.20 1 219 24 24 GLY CA C 45.400 0.200 1 220 24 24 GLY N N 111.264 0.20 1 221 25 25 ASP H H 8.705 0.02 1 222 25 25 ASP HA H 4.405 0.020 1 223 25 25 ASP HB2 H 2.709 0.020 2 224 25 25 ASP C C 180.463 0.20 1 225 25 25 ASP CA C 55.299 0.200 1 226 25 25 ASP CB C 42.110 0.200 1 227 25 25 ASP N N 126.773 0.20 1 228 26 26 LYS H H 9.337 0.02 1 229 26 26 LYS HA H 4.301 0.020 1 230 26 26 LYS HB2 H 1.407 0.020 2 231 26 26 LYS HB3 H 1.440 0.020 2 232 26 26 LYS HG2 H 1.112 0.020 2 233 26 26 LYS HD2 H 1.497 0.020 2 234 26 26 LYS HE2 H 2.922 0.020 2 235 26 26 LYS HE3 H 2.930 0.020 2 236 26 26 LYS C C 177.449 0.20 1 237 26 26 LYS CA C 58.281 0.200 1 238 26 26 LYS CB C 31.564 0.200 1 239 26 26 LYS CG C 25.041 0.200 1 240 26 26 LYS CD C 27.267 0.200 1 241 26 26 LYS CE C 42.006 0.200 1 242 26 26 LYS N N 132.600 0.20 1 243 27 27 TYR H H 9.424 0.02 1 244 27 27 TYR HA H 4.700 0.020 1 245 27 27 TYR HB2 H 2.960 0.020 2 246 27 27 TYR HB3 H 3.560 0.020 2 247 27 27 TYR C C 174.601 0.20 1 248 27 27 TYR CA C 56.500 0.200 1 249 27 27 TYR CB C 38.200 0.200 1 250 27 27 TYR N N 120.179 0.20 1 251 28 28 LYS H H 7.086 0.02 1 252 28 28 LYS HA H 5.130 0.020 1 253 28 28 LYS HB2 H 1.510 0.020 2 254 28 28 LYS HB3 H 1.710 0.020 2 255 28 28 LYS HG2 H 1.370 0.020 2 256 28 28 LYS HG3 H 1.530 0.020 2 257 28 28 LYS HD2 H 1.450 0.020 2 258 28 28 LYS HD3 H 1.700 0.020 2 259 28 28 LYS HE2 H 2.960 0.020 2 260 28 28 LYS HE3 H 2.930 0.020 2 261 28 28 LYS C C 175.620 0.20 1 262 28 28 LYS CA C 55.300 0.200 1 263 28 28 LYS CB C 39.000 0.200 1 264 28 28 LYS CG C 26.400 0.200 1 265 28 28 LYS CD C 30.300 0.200 1 266 28 28 LYS CE C 42.200 0.200 1 267 28 28 LYS N N 115.205 0.20 1 268 29 29 LEU H H 9.765 0.02 1 269 29 29 LEU HA H 5.170 0.020 1 270 29 29 LEU HB2 H 2.070 0.020 2 271 29 29 LEU HB3 H 1.230 0.020 2 272 29 29 LEU HG H 1.740 0.020 1 273 29 29 LEU HD1 H 0.170 0.020 2 274 29 29 LEU HD2 H 0.650 0.020 2 275 29 29 LEU C C 176.897 0.20 1 276 29 29 LEU CA C 53.000 0.200 1 277 29 29 LEU CB C 43.200 0.200 1 278 29 29 LEU CG C 27.800 0.200 1 279 29 29 LEU CD1 C 24.300 0.200 2 280 29 29 LEU CD2 C 27.500 0.200 2 281 29 29 LEU N N 126.258 0.20 1 282 30 30 SER H H 9.902 0.02 1 283 30 30 SER HA H 4.560 0.020 1 284 30 30 SER HB2 H 4.290 0.020 2 285 30 30 SER HB3 H 4.590 0.020 2 286 30 30 SER C C 175.355 0.20 1 287 30 30 SER CA C 56.500 0.200 1 288 30 30 SER CB C 65.700 0.200 1 289 30 30 SER N N 121.332 0.20 1 290 31 31 LYS H H 8.876 0.02 1 291 31 31 LYS HA H 3.840 0.020 1 292 31 31 LYS HB2 H 1.780 0.020 2 293 31 31 LYS HB3 H 1.760 0.020 2 294 31 31 LYS HG2 H 1.380 0.020 2 295 31 31 LYS HG3 H 1.440 0.020 2 296 31 31 LYS HD2 H 1.620 0.020 2 297 31 31 LYS HD3 H 1.640 0.020 2 298 31 31 LYS HE2 H 2.960 0.020 2 299 31 31 LYS HE3 H 2.930 0.020 2 300 31 31 LYS C C 178.840 0.20 1 301 31 31 LYS CA C 57.100 0.200 1 302 31 31 LYS CB C 32.200 0.200 1 303 31 31 LYS CG C 26.500 0.200 1 304 31 31 LYS CD C 29.400 0.200 1 305 31 31 LYS CE C 42.300 0.200 1 306 31 31 LYS N N 120.707 0.20 1 307 32 32 LYS H H 7.948 0.02 1 308 32 32 LYS HA H 3.920 0.020 1 309 32 32 LYS HB2 H 1.900 0.020 2 310 32 32 LYS HB3 H 1.900 0.020 2 311 32 32 LYS HG2 H 1.220 0.020 2 312 32 32 LYS HG3 H 1.380 0.020 2 313 32 32 LYS HD2 H 1.640 0.020 2 314 32 32 LYS HD3 H 1.620 0.020 2 315 32 32 LYS HE2 H 2.960 0.020 2 316 32 32 LYS HE3 H 2.930 0.020 2 317 32 32 LYS C C 179.681 0.20 1 318 32 32 LYS CA C 60.000 0.200 1 319 32 32 LYS CB C 33.400 0.200 1 320 32 32 LYS CG C 25.200 0.200 1 321 32 32 LYS CD C 29.300 0.200 1 322 32 32 LYS CE C 42.300 0.200 1 323 32 32 LYS N N 118.871 0.20 1 324 33 33 GLU H H 7.524 0.02 1 325 33 33 GLU HA H 3.910 0.020 1 326 33 33 GLU HB2 H 1.950 0.020 2 327 33 33 GLU HB3 H 2.170 0.020 2 328 33 33 GLU HG2 H 2.170 0.020 2 329 33 33 GLU HG3 H 2.570 0.020 2 330 33 33 GLU C C 179.514 0.20 1 331 33 33 GLU CA C 59.100 0.200 1 332 33 33 GLU CB C 30.800 0.200 1 333 33 33 GLU CG C 37.000 0.200 1 334 33 33 GLU N N 119.626 0.20 1 335 34 34 LEU H H 9.102 0.02 1 336 34 34 LEU HA H 3.900 0.020 1 337 34 34 LEU HB2 H 2.020 0.020 2 338 34 34 LEU HB3 H 1.330 0.020 2 339 34 34 LEU HG H 1.630 0.020 1 340 34 34 LEU HD1 H 0.880 0.020 2 341 34 34 LEU HD2 H 0.700 0.020 2 342 34 34 LEU C C 178.579 0.20 1 343 34 34 LEU CA C 58.000 0.200 1 344 34 34 LEU CB C 41.700 0.200 1 345 34 34 LEU CG C 26.900 0.200 1 346 34 34 LEU CD1 C 26.700 0.200 2 347 34 34 LEU CD2 C 22.500 0.200 2 348 34 34 LEU N N 119.746 0.20 1 349 35 35 LYS H H 8.261 0.02 1 350 35 35 LYS HA H 3.660 0.020 1 351 35 35 LYS HB2 H 2.160 0.020 2 352 35 35 LYS HB3 H 1.890 0.020 2 353 35 35 LYS HG2 H 1.300 0.020 2 354 35 35 LYS HG3 H 1.380 0.020 2 355 35 35 LYS HD2 H 1.670 0.020 2 356 35 35 LYS HD3 H 1.690 0.020 2 357 35 35 LYS HE2 H 2.960 0.020 2 358 35 35 LYS HE3 H 2.930 0.020 2 359 35 35 LYS C C 178.397 0.20 1 360 35 35 LYS CA C 60.900 0.200 1 361 35 35 LYS CB C 32.300 0.200 1 362 35 35 LYS CG C 25.000 0.200 1 363 35 35 LYS CD C 30.000 0.200 1 364 35 35 LYS CE C 42.300 0.200 1 365 35 35 LYS N N 119.530 0.20 1 366 36 36 GLU H H 7.733 0.02 1 367 36 36 GLU HA H 4.010 0.020 1 368 36 36 GLU HB2 H 2.180 0.020 2 369 36 36 GLU HB3 H 2.090 0.020 2 370 36 36 GLU HG2 H 2.560 0.020 2 371 36 36 GLU HG3 H 2.210 0.020 2 372 36 36 GLU C C 179.890 0.20 1 373 36 36 GLU CA C 59.900 0.200 1 374 36 36 GLU CB C 29.300 0.200 1 375 36 36 GLU CG C 37.100 0.200 1 376 36 36 GLU N N 117.872 0.20 1 377 37 37 LEU H H 8.350 0.02 1 378 37 37 LEU HB2 H 1.690 0.020 2 379 37 37 LEU HB3 H 1.710 0.020 2 380 37 37 LEU HG H 1.140 0.020 1 381 37 37 LEU HD1 H 0.700 0.020 2 382 37 37 LEU HD2 H 0.470 0.020 2 383 37 37 LEU C C 179.611 0.20 1 384 37 37 LEU CA C 60.000 0.200 1 385 37 37 LEU CB C 42.200 0.200 1 386 37 37 LEU CG C 27.800 0.200 1 387 37 37 LEU CD1 C 27.800 0.200 2 388 37 37 LEU CD2 C 24.700 0.200 2 389 37 37 LEU N N 125.177 0.20 1 390 38 38 LEU H H 8.689 0.02 1 391 38 38 LEU HA H 3.740 0.020 1 392 38 38 LEU HB2 H 1.990 0.020 2 393 38 38 LEU HB3 H 1.310 0.020 2 394 38 38 LEU HG H 1.630 0.020 1 395 38 38 LEU HD1 H 0.880 0.020 2 396 38 38 LEU HD2 H 0.790 0.020 2 397 38 38 LEU C C 179.538 0.20 1 398 38 38 LEU CA C 58.600 0.200 1 399 38 38 LEU CB C 42.200 0.200 1 400 38 38 LEU CG C 26.900 0.200 1 401 38 38 LEU CD1 C 26.700 0.200 2 402 38 38 LEU CD2 C 25.200 0.200 2 403 38 38 LEU N N 119.362 0.20 1 404 39 39 GLN H H 8.542 0.02 1 405 39 39 GLN HA H 3.940 0.020 1 406 39 39 GLN HB2 H 1.970 0.020 2 407 39 39 GLN HB3 H 2.170 0.020 2 408 39 39 GLN HG2 H 2.350 0.020 2 409 39 39 GLN HG3 H 2.470 0.020 2 410 39 39 GLN C C 178.648 0.20 1 411 39 39 GLN CA C 58.800 0.200 1 412 39 39 GLN CB C 29.500 0.200 1 413 39 39 GLN CG C 34.900 0.200 1 414 39 39 GLN N N 114.965 0.20 1 415 40 40 THR H H 7.853 0.02 1 416 40 40 THR HA H 4.250 0.020 1 417 40 40 THR HB H 4.240 0.020 1 418 40 40 THR HG2 H 1.430 0.020 1 419 40 40 THR C C 177.420 0.20 1 420 40 40 THR CA C 65.200 0.200 1 421 40 40 THR CB C 70.400 0.200 1 422 40 40 THR CG2 C 22.000 0.200 1 423 40 40 THR N N 110.736 0.20 1 424 41 41 GLU H H 8.492 0.02 1 425 41 41 GLU HA H 4.120 0.020 1 426 41 41 GLU HB2 H 1.860 0.020 2 427 41 41 GLU HB3 H 2.100 0.020 2 428 41 41 GLU HG2 H 2.270 0.020 2 429 41 41 GLU HG3 H 2.020 0.020 2 430 41 41 GLU C C 177.029 0.20 1 431 41 41 GLU CA C 57.100 0.200 1 432 41 41 GLU CB C 32.300 0.200 1 433 41 41 GLU CG C 33.200 0.200 1 434 41 41 GLU N N 117.992 0.20 1 435 42 42 LEU H H 7.933 0.02 1 436 42 42 LEU HA H 5.050 0.020 1 437 42 42 LEU HB2 H 1.840 0.020 2 438 42 42 LEU HB3 H 1.620 0.020 2 439 42 42 LEU HG H 1.870 0.020 1 440 42 42 LEU HD1 H 0.550 0.020 2 441 42 42 LEU HD2 H 0.830 0.020 2 442 42 42 LEU C C 180.356 0.20 1 443 42 42 LEU CA C 53.000 0.200 1 444 42 42 LEU CB C 43.900 0.200 1 445 42 42 LEU CG C 26.300 0.200 1 446 42 42 LEU CD1 C 24.000 0.200 2 447 42 42 LEU CD2 C 25.100 0.200 2 448 42 42 LEU N N 119.213 0.20 1 449 43 43 SER H H 8.280 0.02 1 450 43 43 SER HA H 4.020 0.020 1 451 43 43 SER HB2 H 3.950 0.020 2 452 43 43 SER HB3 H 4.050 0.020 2 453 43 43 SER C C 177.657 0.20 1 454 43 43 SER CA C 62.100 0.200 1 455 43 43 SER CB C 63.100 0.200 1 456 43 43 SER N N 117.175 0.20 1 457 44 44 GLY H H 8.874 0.02 1 458 44 44 GLY HA2 H 3.910 0.020 2 459 44 44 GLY HA3 H 3.890 0.020 2 460 44 44 GLY C C 176.792 0.20 1 461 44 44 GLY CA C 46.500 0.200 1 462 44 44 GLY N N 111.917 0.20 1 463 45 45 PHE H H 7.958 0.02 1 464 45 45 PHE HA H 4.350 0.020 1 465 45 45 PHE HB2 H 3.180 0.020 2 466 45 45 PHE HB3 H 3.160 0.020 2 467 45 45 PHE C C 177.923 0.20 1 468 45 45 PHE CA C 60.200 0.200 1 469 45 45 PHE CB C 39.900 0.200 1 470 45 45 PHE N N 122.846 0.20 1 471 46 46 LEU H H 8.199 0.02 1 472 46 46 LEU HA H 3.870 0.020 1 473 46 46 LEU HB2 H 1.610 0.020 2 474 46 46 LEU HB3 H 1.550 0.020 2 475 46 46 LEU HG H 1.180 0.020 1 476 46 46 LEU HD1 H 0.840 0.020 2 477 46 46 LEU HD2 H 0.650 0.020 2 478 46 46 LEU C C 179.430 0.20 1 479 46 46 LEU CA C 56.900 0.200 1 480 46 46 LEU CB C 42.000 0.200 1 481 46 46 LEU CG C 24.300 0.200 1 482 46 46 LEU CD1 C 25.000 0.200 2 483 46 46 LEU CD2 C 25.500 0.200 2 484 46 46 LEU N N 119.890 0.20 1 485 47 47 ASP H H 8.386 0.02 1 486 47 47 ASP HA H 4.370 0.020 1 487 47 47 ASP HB2 H 2.630 0.020 2 488 47 47 ASP HB3 H 2.650 0.020 2 489 47 47 ASP C C 177.909 0.20 1 490 47 47 ASP CA C 56.000 0.200 1 491 47 47 ASP CB C 41.000 0.200 1 492 47 47 ASP N N 120.323 0.20 1 493 48 48 ALA H H 7.564 0.02 1 494 48 48 ALA HA H 4.170 0.020 1 495 48 48 ALA HB H 1.370 0.020 1 496 48 48 ALA C C 178.830 0.20 1 497 48 48 ALA CA C 53.200 0.200 1 498 48 48 ALA CB C 18.900 0.200 1 499 48 48 ALA N N 121.188 0.20 1 500 49 49 GLN H H 7.598 0.02 1 501 49 49 GLN HA H 4.120 0.020 1 502 49 49 GLN HB2 H 1.920 0.020 2 503 49 49 GLN HB3 H 2.090 0.020 2 504 49 49 GLN HG2 H 2.270 0.020 2 505 49 49 GLN HG3 H 2.130 0.020 2 506 49 49 GLN C C 176.895 0.20 1 507 49 49 GLN CA C 55.600 0.200 1 508 49 49 GLN CB C 28.600 0.200 1 509 49 49 GLN CG C 33.200 0.200 1 510 49 49 GLN N N 116.675 0.20 1 511 50 50 LYS H H 7.934 0.02 1 512 50 50 LYS HA H 4.120 0.020 1 513 50 50 LYS HB2 H 1.760 0.020 2 514 50 50 LYS HB3 H 1.780 0.020 2 515 50 50 LYS HG2 H 1.350 0.020 2 516 50 50 LYS HG3 H 1.380 0.020 2 517 50 50 LYS HD2 H 1.630 0.020 2 518 50 50 LYS HD3 H 1.510 0.020 2 519 50 50 LYS HE2 H 2.960 0.020 2 520 50 50 LYS HE3 H 2.930 0.020 2 521 50 50 LYS C C 177.029 0.20 1 522 50 50 LYS CA C 57.000 0.200 1 523 50 50 LYS CB C 32.300 0.200 1 524 50 50 LYS CG C 25.000 0.200 1 525 50 50 LYS CD C 29.200 0.200 1 526 50 50 LYS CE C 42.300 0.200 1 527 50 50 LYS N N 119.645 0.20 1 528 51 51 ASP H H 7.992 0.02 1 529 51 51 ASP HA H 4.650 0.020 1 530 51 51 ASP HB2 H 2.530 0.020 2 531 51 51 ASP HB3 H 2.510 0.020 2 532 51 51 ASP C C 179.734 0.20 1 533 51 51 ASP CA C 54.100 0.200 1 534 51 51 ASP CB C 42.300 0.200 1 535 51 51 ASP N N 118.953 0.20 1 536 52 52 VAL H H 8.326 0.02 1 537 52 52 VAL HA H 3.980 0.020 1 538 52 52 VAL HB H 2.120 0.020 1 539 52 52 VAL HG1 H 0.930 0.020 2 540 52 52 VAL HG2 H 0.950 0.020 2 541 52 52 VAL C C 177.197 0.20 1 542 52 52 VAL CA C 64.100 0.200 1 543 52 52 VAL CB C 32.200 0.200 1 544 52 52 VAL CG1 C 20.900 0.200 2 545 52 52 VAL CG2 C 20.700 0.200 2 546 52 52 VAL N N 122.125 0.20 1 547 53 53 ASP H H 8.463 0.02 1 548 53 53 ASP HA H 4.830 0.020 1 549 53 53 ASP HB2 H 2.570 0.020 2 550 53 53 ASP HB3 H 2.870 0.020 2 551 53 53 ASP C C 177.350 0.20 1 552 53 53 ASP CA C 54.000 0.200 1 553 53 53 ASP CB C 40.600 0.200 1 554 53 53 ASP N N 121.524 0.20 1 555 54 54 ALA H H 7.737 0.02 1 556 54 54 ALA HA H 3.930 0.020 1 557 54 54 ALA HB H 1.430 0.020 1 558 54 54 ALA C C 180.207 0.20 1 559 54 54 ALA CA C 55.700 0.200 1 560 54 54 ALA CB C 19.500 0.200 1 561 54 54 ALA N N 123.663 0.20 1 562 55 55 VAL H H 8.384 0.02 1 563 55 55 VAL HA H 3.430 0.020 1 564 55 55 VAL HB H 2.080 0.020 1 565 55 55 VAL HG1 H 0.880 0.020 2 566 55 55 VAL HG2 H 0.920 0.020 2 567 55 55 VAL C C 177.406 0.20 1 568 55 55 VAL CA C 66.600 0.200 1 569 55 55 VAL CB C 31.200 0.200 1 570 55 55 VAL CG1 C 21.600 0.200 2 571 55 55 VAL CG2 C 20.900 0.200 2 572 55 55 VAL N N 116.430 0.20 1 573 56 56 ASP H H 7.664 0.02 1 574 56 56 ASP HA H 4.170 0.020 1 575 56 56 ASP HB2 H 2.600 0.020 2 576 56 56 ASP HB3 H 2.570 0.020 2 577 56 56 ASP C C 179.458 0.20 1 578 56 56 ASP CA C 57.900 0.200 1 579 56 56 ASP CB C 41.000 0.200 1 580 56 56 ASP N N 120.860 0.20 1 581 57 57 LYS H H 7.639 0.02 1 582 57 57 LYS HA H 3.940 0.020 1 583 57 57 LYS HB2 H 1.880 0.020 2 584 57 57 LYS HB3 H 1.880 0.020 2 585 57 57 LYS HG2 H 1.340 0.020 2 586 57 57 LYS HG3 H 1.490 0.020 2 587 57 57 LYS HD2 H 1.630 0.020 2 588 57 57 LYS HD3 H 1.590 0.020 2 589 57 57 LYS HE2 H 2.960 0.020 2 590 57 57 LYS HE3 H 2.930 0.020 2 591 57 57 LYS C C 179.821 0.20 1 592 57 57 LYS CA C 59.800 0.200 1 593 57 57 LYS CB C 32.600 0.200 1 594 57 57 LYS CG C 25.500 0.200 1 595 57 57 LYS CD C 29.600 0.200 1 596 57 57 LYS CE C 42.300 0.200 1 597 57 57 LYS N N 119.674 0.20 1 598 58 58 VAL H H 7.987 0.02 1 599 58 58 VAL HA H 3.690 0.020 1 600 58 58 VAL HB H 2.070 0.020 1 601 58 58 VAL HG1 H 1.030 0.020 2 602 58 58 VAL HG2 H 0.980 0.020 2 603 58 58 VAL C C 178.467 0.20 1 604 58 58 VAL CA C 66.400 0.200 1 605 58 58 VAL CB C 32.000 0.200 1 606 58 58 VAL CG1 C 21.500 0.200 2 607 58 58 VAL CG2 C 22.400 0.200 2 608 58 58 VAL N N 120.419 0.20 1 609 59 59 MET H H 8.465 0.02 1 610 59 59 MET HA H 4.170 0.020 1 611 59 59 MET HB2 H 2.180 0.020 2 612 59 59 MET HB3 H 1.370 0.020 2 613 59 59 MET HG2 H 2.470 0.020 2 614 59 59 MET HG3 H 1.910 0.020 2 615 59 59 MET C C 177.867 0.20 1 616 59 59 MET CA C 53.200 0.200 1 617 59 59 MET CB C 31.400 0.200 1 618 59 59 MET CG C 32.560 0.200 1 619 59 59 MET N N 118.953 0.20 1 620 60 60 LYS H H 7.627 0.02 1 621 60 60 LYS HA H 3.970 0.020 1 622 60 60 LYS HB2 H 1.890 0.020 2 623 60 60 LYS HB3 H 1.870 0.020 2 624 60 60 LYS HG2 H 1.420 0.020 2 625 60 60 LYS HG3 H 1.490 0.020 2 626 60 60 LYS HD2 H 1.630 0.020 2 627 60 60 LYS HD3 H 1.610 0.020 2 628 60 60 LYS HE2 H 2.960 0.020 2 629 60 60 LYS HE3 H 2.930 0.020 2 630 60 60 LYS C C 179.932 0.20 1 631 60 60 LYS CA C 59.200 0.200 1 632 60 60 LYS CB C 32.500 0.200 1 633 60 60 LYS CG C 25.400 0.200 1 634 60 60 LYS CD C 29.300 0.200 1 635 60 60 LYS CE C 42.300 0.200 1 636 60 60 LYS N N 116.503 0.20 1 637 61 61 GLU H H 7.612 0.02 1 638 61 61 GLU HA H 4.050 0.020 1 639 61 61 GLU HB2 H 2.070 0.020 2 640 61 61 GLU HB3 H 2.030 0.020 2 641 61 61 GLU HG2 H 2.300 0.020 2 642 61 61 GLU HG3 H 2.280 0.020 2 643 61 61 GLU C C 179.267 0.20 1 644 61 61 GLU CA C 58.400 0.200 1 645 61 61 GLU CB C 30.000 0.200 1 646 61 61 GLU CG C 36.100 0.200 1 647 61 61 GLU N N 117.512 0.20 1 648 62 62 LEU H H 8.091 0.02 1 649 62 62 LEU HA H 4.380 0.020 1 650 62 62 LEU HB2 H 1.350 0.020 2 651 62 62 LEU HB3 H 1.710 0.020 2 652 62 62 LEU HG H 1.490 0.020 1 653 62 62 LEU HD1 H 0.860 0.020 2 654 62 62 LEU HD2 H 0.860 0.020 2 655 62 62 LEU C C 179.974 0.20 1 656 62 62 LEU CA C 55.500 0.200 1 657 62 62 LEU CB C 44.200 0.200 1 658 62 62 LEU CG C 27.300 0.200 1 659 62 62 LEU CD1 C 27.100 0.200 2 660 62 62 LEU CD2 C 22.500 0.200 2 661 62 62 LEU N N 116.334 0.20 1 662 63 63 ASP H H 8.079 0.02 1 663 63 63 ASP HA H 4.710 0.020 1 664 63 63 ASP HB2 H 2.410 0.020 2 665 63 63 ASP HB3 H 2.830 0.020 2 666 63 63 ASP C C 177.516 0.20 1 667 63 63 ASP CA C 53.700 0.200 1 668 63 63 ASP CB C 39.000 0.200 1 669 63 63 ASP N N 117.311 0.20 1 670 64 64 GLU H H 8.350 0.02 1 671 64 64 GLU HA H 4.070 0.020 1 672 64 64 GLU HB2 H 2.090 0.020 2 673 64 64 GLU HB3 H 2.110 0.020 2 674 64 64 GLU HG2 H 2.350 0.020 2 675 64 64 GLU HG3 H 2.390 0.020 2 676 64 64 GLU C C 178.537 0.20 1 677 64 64 GLU CA C 58.800 0.200 1 678 64 64 GLU CB C 30.800 0.200 1 679 64 64 GLU CG C 36.100 0.200 1 680 64 64 GLU N N 129.718 0.20 1 681 65 65 ASN H H 7.975 0.02 1 682 65 65 ASN HA H 4.750 0.020 1 683 65 65 ASN HB2 H 2.940 0.020 2 684 65 65 ASN HB3 H 2.920 0.020 2 685 65 65 ASN C C 177.476 0.20 1 686 65 65 ASN CA C 52.200 0.200 1 687 65 65 ASN CB C 37.500 0.200 1 688 65 65 ASN N N 112.970 0.20 1 689 66 66 GLY H H 7.533 0.02 1 690 66 66 GLY HA2 H 3.850 0.020 2 691 66 66 GLY HA3 H 3.850 0.020 2 692 66 66 GLY C C 175.913 0.20 1 693 66 66 GLY CA C 47.700 0.200 1 694 66 66 GLY N N 109.559 0.20 1 695 67 67 ASP H H 8.103 0.02 1 696 67 67 ASP HA H 4.560 0.020 1 697 67 67 ASP HB2 H 2.460 0.020 2 698 67 67 ASP HB3 H 3.150 0.020 2 699 67 67 ASP C C 178.331 0.20 1 700 67 67 ASP CA C 53.500 0.200 1 701 67 67 ASP CB C 40.400 0.200 1 702 67 67 ASP N N 119.650 0.20 1 703 68 68 GLY H H 10.298 0.02 1 704 68 68 GLY HA2 H 4.090 0.020 2 705 68 68 GLY HA3 H 3.450 0.020 2 706 68 68 GLY C C 173.568 0.20 1 707 68 68 GLY CA C 45.900 0.200 1 708 68 68 GLY N N 113.696 0.20 1 709 69 69 GLU H H 7.709 0.02 1 710 69 69 GLU HA H 4.830 0.020 1 711 69 69 GLU HB2 H 1.980 0.020 2 712 69 69 GLU HB3 H 1.980 0.020 2 713 69 69 GLU HG2 H 2.010 0.020 2 714 69 69 GLU HG3 H 2.330 0.020 2 715 69 69 GLU C C 176.192 0.20 1 716 69 69 GLU CA C 54.800 0.200 1 717 69 69 GLU CB C 36.500 0.200 1 718 69 69 GLU CG C 37.600 0.200 1 719 69 69 GLU N N 117.368 0.20 1 720 70 70 VAL H H 9.388 0.02 1 721 70 70 VAL HA H 5.250 0.020 1 722 70 70 VAL HB H 2.170 0.020 1 723 70 70 VAL HG1 H 0.980 0.020 2 724 70 70 VAL HG2 H 0.960 0.020 2 725 70 70 VAL C C 176.932 0.20 1 726 70 70 VAL CA C 61.400 0.200 1 727 70 70 VAL CB C 34.200 0.200 1 728 70 70 VAL CG1 C 22.600 0.200 2 729 70 70 VAL CG2 C 23.700 0.200 2 730 70 70 VAL N N 125.465 0.20 1 731 71 71 ASP H H 9.095 0.02 1 732 71 71 ASP HA H 5.180 0.020 1 733 71 71 ASP HB2 H 3.420 0.020 2 734 71 71 ASP HB3 H 2.630 0.020 2 735 71 71 ASP C C 175.941 0.20 1 736 71 71 ASP CA C 52.700 0.200 1 737 71 71 ASP CB C 41.700 0.200 1 738 71 71 ASP N N 129.550 0.20 1 739 72 72 PHE H H 8.963 0.02 1 740 72 72 PHE HA H 2.900 0.020 1 741 72 72 PHE HB2 H 2.590 0.020 2 742 72 72 PHE HB3 H 2.950 0.020 2 743 72 72 PHE C C 177.552 0.20 1 744 72 72 PHE CA C 63.800 0.200 1 745 72 72 PHE CB C 39.500 0.200 1 746 72 72 PHE N N 118.713 0.20 1 747 73 73 GLN H H 8.052 0.02 1 748 73 73 GLN HA H 3.700 0.020 1 749 73 73 GLN HB2 H 2.170 0.020 2 750 73 73 GLN HB3 H 2.170 0.020 2 751 73 73 GLN HG2 H 2.450 0.020 2 752 73 73 GLN HG3 H 2.470 0.020 2 753 73 73 GLN C C 179.123 0.20 1 754 73 73 GLN CA C 60.000 0.200 1 755 73 73 GLN CB C 28.400 0.200 1 756 73 73 GLN CG C 35.200 0.200 1 757 73 73 GLN N N 117.295 0.20 1 758 74 74 GLU H H 8.321 0.02 1 759 74 74 GLU HA H 4.230 0.020 1 760 74 74 GLU HB2 H 1.920 0.020 2 761 74 74 GLU HB3 H 2.210 0.020 2 762 74 74 GLU HG2 H 2.160 0.020 2 763 74 74 GLU HG3 H 2.280 0.020 2 764 74 74 GLU C C 178.997 0.20 1 765 74 74 GLU CA C 57.500 0.200 1 766 74 74 GLU CB C 30.300 0.200 1 767 74 74 GLU CG C 36.300 0.200 1 768 74 74 GLU N N 120.587 0.20 1 769 75 75 TYR HA H 4.540 0.020 1 770 75 75 TYR HB2 H 2.630 0.020 2 771 75 75 TYR HB3 H 2.960 0.020 2 772 75 75 TYR C C 179.932 0.20 1 773 75 75 TYR CA C 56.700 0.200 1 774 75 75 TYR CB C 38.400 0.200 1 775 76 76 VAL H H 8.097 0.02 1 776 76 76 VAL HA H 4.096 0.020 1 777 76 76 VAL HB H 2.955 0.020 1 778 76 76 VAL HG1 H 0.744 0.020 2 779 76 76 VAL HG2 H 0.463 0.020 2 780 76 76 VAL C C 177.602 0.20 1 781 76 76 VAL CA C 66.617 0.200 1 782 76 76 VAL CB C 30.921 0.200 1 783 76 76 VAL CG1 C 22.129 0.200 2 784 76 76 VAL CG2 C 24.671 0.200 2 785 76 76 VAL N N 121.467 0.20 1 786 77 77 VAL H H 7.103 0.02 1 787 77 77 VAL HA H 3.430 0.020 1 788 77 77 VAL HB H 2.250 0.020 1 789 77 77 VAL HG1 H 0.880 0.020 2 790 77 77 VAL HG2 H 0.940 0.020 2 791 77 77 VAL C C 179.723 0.20 1 792 77 77 VAL CA C 67.100 0.200 1 793 77 77 VAL CB C 31.500 0.200 1 794 77 77 VAL CG1 C 21.300 0.200 2 795 77 77 VAL CG2 C 20.900 0.200 2 796 77 77 VAL N N 120.443 0.20 1 797 78 78 LEU H H 6.819 0.02 1 798 78 78 LEU HA H 4.470 0.020 1 799 78 78 LEU HB2 H 1.600 0.020 2 800 78 78 LEU HB3 H 1.550 0.020 2 801 78 78 LEU HG H 1.640 0.020 1 802 78 78 LEU HD1 H 0.880 0.020 2 803 78 78 LEU CA C 58.100 0.200 1 804 78 78 LEU CB C 42.000 0.200 1 805 78 78 LEU CG C 26.800 0.200 1 806 78 78 LEU CD1 C 25.000 0.200 2 807 78 78 LEU CD2 C 25.200 0.200 2 808 78 78 LEU N N 120.996 0.20 1 809 79 79 VAL H H 7.512 0.02 1 810 79 79 VAL HA H 3.131 0.020 1 811 79 79 VAL HB H 1.573 0.020 1 812 79 79 VAL HG1 H 0.298 0.020 2 813 79 79 VAL HG2 H 0.656 0.020 2 814 79 79 VAL C C 180.197 0.20 1 815 79 79 VAL CA C 67.000 0.200 1 816 79 79 VAL CB C 31.752 0.200 1 817 79 79 VAL CG1 C 20.991 0.200 2 818 79 79 VAL CG2 C 22.8086 0.200 2 819 79 79 VAL N N 117.275 0.20 1 820 80 80 ALA H H 8.994 0.02 1 821 80 80 ALA HA H 3.660 0.020 1 822 80 80 ALA HB H 1.238 0.020 1 823 80 80 ALA C C 179.179 0.20 1 824 80 80 ALA CA C 56.131 0.200 1 825 80 80 ALA CB C 18.181 0.200 1 826 80 80 ALA N N 124.910 0.20 1 827 81 81 ALA H H 7.781 0.02 1 828 81 81 ALA HA H 4.045 0.020 1 829 81 81 ALA HB H 1.476 0.020 1 830 81 81 ALA C C 182.864 0.20 1 831 81 81 ALA CA C 55.531 0.200 1 832 81 81 ALA CB C 18.278 0.200 1 833 81 81 ALA N N 120.500 0.20 1 834 82 82 LEU H H 8.538 0.02 1 835 82 82 LEU HA H 4.470 0.020 1 836 82 82 LEU HB2 H 1.260 0.020 2 837 82 82 LEU HB3 H 1.300 0.020 2 838 82 82 LEU HG H 1.596 0.020 1 839 82 82 LEU HD1 H 0.889 0.020 2 840 82 82 LEU C C 180.212 0.20 1 841 82 82 LEU CA C 57.612 0.200 1 842 82 82 LEU CB C 41.854 0.200 1 843 82 82 LEU CG C 26.579 0.200 1 844 82 82 LEU CD1 C 25.560 0.200 2 845 82 82 LEU CD2 C 25.500 0.200 2 846 82 82 LEU N N 119.551 0.20 1 847 83 83 THR H H 8.455 0.02 1 848 83 83 THR HA H 4.313 0.020 1 849 83 83 THR HB H 4.120 0.020 1 850 83 83 THR HG2 H 1.449 0.020 1 851 83 83 THR C C 177.560 0.20 1 852 83 83 THR CA C 68.901 0.200 1 853 83 83 THR CB C 69.105 0.200 1 854 83 83 THR N N 120.400 0.20 1 855 84 84 VAL H H 8.085 0.02 1 856 84 84 VAL HA H 3.732 0.020 1 857 84 84 VAL HB H 2.215 0.020 1 858 84 84 VAL HG1 H 1.184 0.020 2 859 84 84 VAL HG2 H 1.184 0.020 2 860 84 84 VAL C C 178.751 0.20 1 861 84 84 VAL CA C 67.631 0.200 1 862 84 84 VAL CB C 32.436 0.200 1 863 84 84 VAL CG1 C 21.470 0.200 2 864 84 84 VAL CG2 C 24.163 0.200 2 865 84 84 VAL N N 122.500 0.20 1 866 85 85 ALA H H 7.862 0.02 1 867 85 85 ALA HA H 4.176 0.020 1 868 85 85 ALA HB H 1.525 0.020 1 869 85 85 ALA C C 180.994 0.20 1 870 85 85 ALA CA C 55.573 0.200 1 871 85 85 ALA CB C 18.329 0.200 1 872 85 85 ALA N N 121.700 0.20 1 873 86 86 CYS H H 8.357 0.02 1 874 86 86 CYS HA H 5.180 0.020 1 875 86 86 CYS HB2 H 3.420 0.020 2 876 86 86 CYS HB3 H 2.630 0.020 2 877 86 86 CYS C C 174.500 0.20 1 878 86 86 CYS CA C 55.476 0.200 1 879 86 86 CYS CB C 41.700 0.200 1 880 86 86 CYS N N 118.600 0.20 1 881 87 87 ASN HA H 4.193 0.020 1 882 87 87 ASN HB2 H 2.585 0.020 2 883 87 87 ASN HB3 H 2.585 0.020 2 884 87 87 ASN C C 177.225 0.20 1 885 87 87 ASN CA C 57.391 0.200 1 886 87 87 ASN CB C 40.069 0.200 1 887 88 88 ASN H H 8.189 0.02 1 888 88 88 ASN C C 177.560 0.20 1 889 88 88 ASN CA C 55.422 0.200 1 890 88 88 ASN CB C 38.125 0.200 1 891 88 88 ASN N N 117.590 0.20 1 892 89 89 PHE HA H 4.646 0.020 1 893 89 89 PHE HB2 H 2.544 0.020 2 894 89 89 PHE HB3 H 2.507 0.020 2 895 89 89 PHE C C 177.481 0.20 1 896 89 89 PHE CA C 50.783 0.200 1 897 89 89 PHE CB C 30.540 0.200 1 898 90 90 PHE H H 8.339 0.02 1 899 90 90 PHE C C 174.230 0.20 1 900 90 90 PHE CA C 59.873 0.200 1 901 90 90 PHE CB C 38.416 0.200 1 902 90 90 PHE N N 122.030 0.20 1 903 91 91 TRP H H 7.807 0.02 1 904 91 91 TRP HA H 4.519 0.020 1 905 91 91 TRP HB2 H 3.152 0.020 2 906 91 91 TRP HB3 H 3.116 0.020 2 907 91 91 TRP C C 177.644 0.20 1 908 91 91 TRP CA C 58.011 0.200 1 909 91 91 TRP CB C 29.869 0.200 1 910 91 91 TRP N N 119.500 0.20 1 911 92 92 GLU H H 7.849 0.02 1 912 92 92 GLU HA H 4.127 0.020 1 913 92 92 GLU HB2 H 1.863 0.020 2 914 92 92 GLU HB3 H 1.863 0.020 2 915 92 92 GLU HG2 H 2.795 0.020 2 916 92 92 GLU HG3 H 2.795 0.020 2 917 92 92 GLU C C 177.029 0.20 1 918 92 92 GLU CA C 57.394 0.200 1 919 92 92 GLU CB C 30.075 0.200 1 920 92 92 GLU CG C 33.283 0.200 1 921 92 92 GLU N N 120.777 0.20 1 922 93 93 ASN H H 7.941 0.02 1 923 93 93 ASN HA H 4.678 0.020 1 924 93 93 ASN HB2 H 2.709 0.020 2 925 93 93 ASN HB3 H 2.632 0.020 2 926 93 93 ASN C C 175.006 0.20 1 927 93 93 ASN CA C 53.481 0.200 1 928 93 93 ASN CB C 39.406 0.200 1 929 93 93 ASN N N 119.200 0.20 1 930 94 94 SER H H 7.657 0.02 1 931 94 94 SER C C 179.570 0.20 1 932 94 94 SER CA C 60.321 0.200 1 933 94 94 SER CB C 64.966 0.200 1 934 94 94 SER N N 121.730 0.20 1 stop_ save_