data_15296 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical assignments of Ca-S100A1 bound to RyRP12 ; _BMRB_accession_number 15296 _BMRB_flat_file_name bmr15296.str _Entry_type new _Submission_date 2007-06-08 _Accession_date 2007-06-08 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Chemical assignments of Ca-S100A1 bound to RyRP12' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wright Nathan T. . 2 Varney Kristen M. . 3 Weber David J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 479 "13C chemical shifts" 371 "15N chemical shifts" 89 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-06-25 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; S100A1 binds to the calmodulin-binding site of ryanodine receptor and modulates skeletal muscle excitation-contraction coupling ; _Citation_status published _Citation_type journal _PubMed_ID 18089560 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Prosser Benjamin L. . 2 Wright Nathan T. . 3 Hernandez-Ochoa Erick M. . 4 Varney Kristen J. . 5 Liu Yewei . . 6 Zimmer Danna B. . 7 Olojo R . . 8 Weber David J. . 9 Schneider Martin F. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 283 _Journal_issue 8 _Page_first 5046 _Page_last 5057 _Year 2008 loop_ _Keyword S100A1 'Ryanodine receptor' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name S100A1-RyR loop_ _Mol_system_component_name _Mol_label S100A1 $S100A1-RyR RyRP12 $RyRP12 'CALCIUM ION, 1' $CA 'CALCIUM ION, 2' $CA 'CALCIUM ION, 3' $CA 'CALCIUM ION, 4' $CA stop_ _System_physical_state native _System_oligomer_state ? _System_paramagnetic no save_ ######################## # Monomeric polymers # ######################## save_S100A1-RyR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common S100A1-RyR _Mol_thiol_state 'all free' ############################## # Polymer residue sequence # ############################## _Residue_count 94 _Mol_residue_sequence ; MGSELETAMETLINVFHAHS GKEGDKYKLSKKELKDLLQT ELSSFLDVQKDADAVDKIMK ELDENGDGEVDFQEFVVLVA ALTVACNNFFWENS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 1 GLY 3 2 SER 4 3 GLU 5 4 LEU 6 5 GLU 7 6 THR 8 7 ALA 9 8 MET 10 9 GLU 11 10 THR 12 11 LEU 13 12 ILE 14 13 ASN 15 14 VAL 16 15 PHE 17 16 HIS 18 17 ALA 19 18 HIS 20 19 SER 21 20 GLY 22 21 LYS 23 22 GLU 24 23 GLY 25 24 ASP 26 25 LYS 27 26 TYR 28 27 LYS 29 28 LEU 30 29 SER 31 30 LYS 32 31 LYS 33 32 GLU 34 33 LEU 35 34 LYS 36 35 ASP 37 36 LEU 38 37 LEU 39 38 GLN 40 39 THR 41 40 GLU 42 41 LEU 43 42 SER 44 43 SER 45 44 PHE 46 45 LEU 47 46 ASP 48 47 VAL 49 48 GLN 50 49 LYS 51 50 ASP 52 51 ALA 53 52 ASP 54 53 ALA 55 54 VAL 56 55 ASP 57 56 LYS 58 57 ILE 59 58 MET 60 59 LYS 61 60 GLU 62 61 LEU 63 62 ASP 64 63 GLU 65 64 ASN 66 65 GLY 67 66 ASP 68 67 GLY 69 68 GLU 70 69 VAL 71 70 ASP 72 71 PHE 73 72 GLN 74 73 GLU 75 74 PHE 76 75 VAL 77 76 VAL 78 77 LEU 79 78 VAL 80 79 ALA 81 80 ALA 82 81 LEU 83 82 THR 84 83 VAL 85 84 ALA 86 85 CYS 87 86 ASN 88 87 ASN 89 88 PHE 90 89 PHE 91 90 TRP 92 91 GLU 93 92 ASN 94 93 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-06 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 16050 S100A1 98.94 93 100.00 100.00 1.86e-58 BMRB 4285 S100A 100.00 94 100.00 100.00 1.80e-59 PDB 1K2H "Three-Dimensional Solution Structure Of Apo-S100a1." 98.94 93 100.00 100.00 1.86e-58 PDB 1ZFS "Solution Structure Of S100a1 Bound To Calcium" 98.94 93 100.00 100.00 1.86e-58 PDB 2K2F "Solution Structure Of Ca2+-S100a1-Ryrp12" 98.94 93 100.00 100.00 1.86e-58 PDB 2KBM "Ca-S100a1 Interacting With Trtk12" 98.94 93 100.00 100.00 1.86e-58 GB AAB20539 "S100 alpha, partial [Rattus sp.]" 89.36 84 97.62 100.00 6.62e-51 GB AAB53657 "S100A1 protein [Rattus norvegicus]" 100.00 94 100.00 100.00 1.80e-59 GB EDM00555 "rCG62688, isoform CRA_b [Rattus norvegicus]" 100.00 94 100.00 100.00 1.80e-59 REF NP_001007637 "protein S100-A1 [Rattus norvegicus]" 100.00 94 100.00 100.00 1.80e-59 REF XP_006232665 "PREDICTED: protein S100-A1 isoform X1 [Rattus norvegicus]" 100.00 94 100.00 100.00 1.80e-59 SP P35467 "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 1.80e-59 stop_ save_ save_RyRP12 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RyRP12 _Mol_thiol_state 'not present' _Residue_count 12 _Mol_residue_sequence KKAVWHKLLSKQ loop_ _Residue_seq_code _Residue_label 1 LYS 2 LYS 3 ALA 4 VAL 5 TRP 6 HIS 7 LYS 8 LEU 9 LEU 10 SER 11 LYS 12 GLN stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _PDB_code CA _Mol_empirical_formula Ca _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 21 18:50:00 2007 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA N 2 . ? stop_ _Mol_thiol_state . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $S100A1-RyR Rat 10116 Eukaryota Metazoa Rattus norvegicus $RyRP12 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-RyR 'recombinant technology' . . . . pET16 $RyRP12 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $S100A1-RyR . mM 0.5 1.2 '[U-99% 13C; U-99% 15N]' $RyRP12 . mM 0.35 3 'natural abundance' D2O 10 % . . 'natural abundance' DTT 15 mM . . 'natural abundance' TRIS 15 mM . . 'natural abundance' 'sodium chloride' 15 mM . . 'natural abundance' 'calcium chloride' 10 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Saveframe_category software _Name NMRDraw loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 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_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N NOESY' _Sample_label $sample_1 save_ save_4D_15N,_13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 15N, 13C NOESY' _Sample_label $sample_1 save_ save_4D_14N,_15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 14N, 15N NOESY' _Sample_label $sample_1 save_ save_HC(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name HC(CO)NH _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 310 . K pH 7.2 . pH pressure 1 . atm 'ionic strength' 0.05 . M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference 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 water H 1 protons ppm 4.66 internal direct ? ? ? 1 TSP C 13 'methyl carbon' ppm 0 external direct ? ? ? 1 '[15N] ammonium chloride' N 15 nitrogen ppm 118 external direct ? ? ? 1 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 loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D C(CO)NH' '3D HNCACB' '3D CBCA(CO)NH' '4D 15N, 13C NOESY' '4D 14N, 15N NOESY' HC(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 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 2 GLY H H 8.43 0.02 1 2 1 2 GLY HA2 H 3.95 0.02 1 3 1 2 GLY HA3 H 4.19 0.02 1 4 1 2 GLY C C 173.5 0.05 1 5 1 2 GLY CA C 44.64 0.05 1 6 1 2 GLY N N 111.84 0.05 1 7 2 3 SER H H 8.75 0.02 1 8 2 3 SER HA H 4.73 0.02 1 9 2 3 SER HB2 H 4.26 0.02 1 10 2 3 SER HB3 H 4.26 0.02 1 11 2 3 SER C C 175.22 0.05 1 12 2 3 SER CA C 57.06 0.05 1 13 2 3 SER CB C 64.8 0.05 1 14 2 3 SER N N 118.17 0.05 1 15 3 4 GLU H H 9.52 0.02 1 16 3 4 GLU HA H 4.17 0.02 1 17 3 4 GLU HB2 H 2.17 0.02 1 18 3 4 GLU HB3 H 2.17 0.02 1 19 3 4 GLU HG2 H 2.47 0.02 1 20 3 4 GLU HG3 H 2.47 0.02 1 21 3 4 GLU C C 179.44 0.05 1 22 3 4 GLU CA C 60.11 0.05 1 23 3 4 GLU CB C 29.17 0.05 1 24 3 4 GLU CG C 36.78 0.05 1 25 3 4 GLU N N 124.53 0.05 1 26 4 5 LEU H H 8.96 0.02 1 27 4 5 LEU HA H 4.08 0.02 1 28 4 5 LEU HB2 H 1.89 0.02 1 29 4 5 LEU HB3 H 1.89 0.02 1 30 4 5 LEU HD1 H 0.7 0.02 1 31 4 5 LEU HD2 H 0.6 0.02 1 32 4 5 LEU HG H 1.67 0.02 1 33 4 5 LEU C C 178.56 0.05 1 34 4 5 LEU CA C 57.76 0.05 1 35 4 5 LEU CB C 42.06 0.05 1 36 4 5 LEU CD1 C 24.82 0.05 1 37 4 5 LEU CD2 C 22 0.05 1 38 4 5 LEU CG C 26.81 0.05 1 39 4 5 LEU N N 120.8 0.05 1 40 5 6 GLU H H 8.37 0.02 1 41 5 6 GLU HA H 4.11 0.02 1 42 5 6 GLU HB2 H 2.05 0.02 1 43 5 6 GLU HB3 H 2.05 0.02 1 44 5 6 GLU HG2 H 2.43 0.02 1 45 5 6 GLU HG3 H 2.43 0.02 1 46 5 6 GLU C C 177.64 0.05 1 47 5 6 GLU CA C 59.87 0.05 1 48 5 6 GLU CB C 29.27 0.05 1 49 5 6 GLU CG C 37.48 0.05 1 50 5 6 GLU N N 120.3 0.05 1 51 6 7 THR H H 8.32 0.02 1 52 6 7 THR HA H 4.05 0.02 1 53 6 7 THR HB H 4.73 0.02 1 54 6 7 THR HG2 H 1.23 0.02 1 55 6 7 THR C C 176.39 0.05 1 56 6 7 THR CA C 66.2 0.05 1 57 6 7 THR CB C 68.18 0.05 1 58 6 7 THR CG2 C 21.42 0.05 1 59 6 7 THR N N 117.23 0.05 1 60 7 8 ALA H H 8.22 0.02 1 61 7 8 ALA HA H 4.2 0.02 1 62 7 8 ALA HB H 1.64 0.02 1 63 7 8 ALA C C 178.89 0.05 1 64 7 8 ALA CA C 55.42 0.05 1 65 7 8 ALA CB C 17.46 0.05 1 66 7 8 ALA N N 127.05 0.05 1 67 8 9 MET H H 8.1 0.02 1 68 8 9 MET HA H 4.17 0.02 1 69 8 9 MET HB2 H 2.67 0.02 1 70 8 9 MET HB3 H 2.67 0.02 1 71 8 9 MET HE H 1.8 0.02 1 72 8 9 MET HG2 H 2.3 0.02 1 73 8 9 MET HG3 H 2.3 0.02 1 74 8 9 MET C C 177.72 0.05 1 75 8 9 MET CA C 60.24 0.05 1 76 8 9 MET CB C 33.63 0.05 1 77 8 9 MET CE C 18.45 0.05 1 78 8 9 MET CG C 30.45 0.05 1 79 8 9 MET N N 117.64 0.05 1 80 9 10 GLU H H 8.04 0.02 1 81 9 10 GLU HA H 3.89 0.02 1 82 9 10 GLU HB2 H 2.2 0.02 1 83 9 10 GLU HB3 H 2.2 0.02 1 84 9 10 GLU HG2 H 2.4 0.02 1 85 9 10 GLU HG3 H 2.4 0.02 1 86 9 10 GLU C C 178.5 0.05 1 87 9 10 GLU CA C 59.4 0.05 1 88 9 10 GLU CB C 28.9 0.05 1 89 9 10 GLU CG C 36.42 0.05 1 90 9 10 GLU N N 118.37 0.05 1 91 10 11 THR H H 8.48 0.02 1 92 10 11 THR HA H 4.04 0.02 1 93 10 11 THR HB H 4.6 0.02 1 94 10 11 THR HG2 H 1.22 0.02 1 95 10 11 THR C C 175.22 0.05 1 96 10 11 THR CA C 66.9 0.05 1 97 10 11 THR CB C 67.84 0.05 1 98 10 11 THR CG2 C 22.01 0.05 1 99 10 11 THR N N 118.67 0.05 1 100 11 12 LEU H H 7.85 0.02 1 101 11 12 LEU HA H 4.14 0.02 1 102 11 12 LEU HB2 H 2.14 0.02 1 103 11 12 LEU HB3 H 2.14 0.02 1 104 11 12 LEU HD1 H 0.9 0.02 1 105 11 12 LEU HD2 H 0.9 0.02 1 106 11 12 LEU HG H 1.89 0.02 1 107 11 12 LEU C C 177.95 0.05 1 108 11 12 LEU CA C 59.64 0.05 1 109 11 12 LEU CB C 41.59 0.05 1 110 11 12 LEU CD1 C 24.12 0.05 1 111 11 12 LEU CD2 C 24.12 0.05 1 112 11 12 LEU CG C 27.4 0.05 1 113 11 12 LEU N N 121.13 0.05 1 114 12 13 ILE H H 7.27 0.02 1 115 12 13 ILE HA H 3.58 0.02 1 116 12 13 ILE HB H 1.83 0.02 1 117 12 13 ILE HD1 H 0.58 0.02 1 118 12 13 ILE HG12 H 1.85 0.02 1 119 12 13 ILE HG13 H 1.85 0.02 1 120 12 13 ILE HG2 H 0.6 0.02 1 121 12 13 ILE C C 178.73 0.05 1 122 12 13 ILE CA C 65.26 0.05 1 123 12 13 ILE CB C 38.78 0.05 1 124 12 13 ILE CD1 C 13.1 0.05 1 125 12 13 ILE CG1 C 29.39 0.05 1 126 12 13 ILE CG2 C 16.74 0.05 1 127 12 13 ILE N N 117.76 0.05 1 128 13 14 ASN H H 8.87 0.02 1 129 13 14 ASN HA H 4.51 0.02 1 130 13 14 ASN HB2 H 2.83 0.02 2 131 13 14 ASN HB3 H 3.02 0.02 2 132 13 14 ASN C C 178.77 0.05 1 133 13 14 ASN CA C 56.12 0.05 1 134 13 14 ASN CB C 37.84 0.05 1 135 13 14 ASN N N 121.27 0.05 1 136 14 15 VAL H H 9.18 0.02 1 137 14 15 VAL HA H 3.86 0.02 1 138 14 15 VAL HB H 2.2 0.02 1 139 14 15 VAL HG1 H 1.11 0.02 1 140 14 15 VAL HG2 H 1.25 0.02 1 141 14 15 VAL C C 177.17 0.05 1 142 14 15 VAL CA C 65.97 0.05 1 143 14 15 VAL CB C 31.41 0.05 1 144 14 15 VAL CG1 C 23.06 0.05 1 145 14 15 VAL CG2 C 21.68 0.05 1 146 14 15 VAL N N 121.86 0.05 1 147 15 16 PHE H H 7.56 0.02 1 148 15 16 PHE HA H 3.5 0.02 1 149 15 16 PHE HB2 H 3.2 0.02 1 150 15 16 PHE HB3 H 3.2 0.02 1 151 15 16 PHE C C 177.09 0.05 1 152 15 16 PHE CA C 62.45 0.05 1 153 15 16 PHE CB C 38.78 0.05 1 154 15 16 PHE N N 118.6 0.05 1 155 16 17 HIS H H 7.84 0.02 1 156 16 17 HIS HA H 4.92 0.02 1 157 16 17 HIS HB2 H 2.86 0.02 1 158 16 17 HIS HB3 H 2.86 0.02 1 159 16 17 HIS C C 177.25 0.05 1 160 16 17 HIS CA C 58.47 0.05 1 161 16 17 HIS CB C 27.77 0.05 1 162 16 17 HIS N N 115.94 0.05 1 163 17 18 ALA H H 8.09 0.02 1 164 17 18 ALA HA H 4.05 0.02 1 165 17 18 ALA HB H 1.33 0.02 1 166 17 18 ALA C C 178.89 0.05 1 167 17 18 ALA CA C 54.01 0.05 1 168 17 18 ALA CB C 17.32 0.05 1 169 17 18 ALA N N 124.14 0.05 1 170 18 19 HIS H H 7.03 0.02 1 171 18 19 HIS HA H 4.33 0.02 1 172 18 19 HIS HB2 H 2.48 0.02 2 173 18 19 HIS HB3 H 2.83 0.02 2 174 18 19 HIS C C 175.53 0.05 1 175 18 19 HIS CA C 57.3 0.05 1 176 18 19 HIS CB C 32.45 0.05 1 177 18 19 HIS N N 115.24 0.05 1 178 19 20 SER H H 8.46 0.02 1 179 19 20 SER HA H 3.67 0.02 1 180 19 20 SER HB2 H 3.2 0.02 1 181 19 20 SER HB3 H 3.2 0.02 1 182 19 20 SER C C 176.63 0.05 1 183 19 20 SER CA C 61.05 0.05 1 184 19 20 SER CB C 61 0.05 1 185 19 20 SER N N 114.86 0.05 1 186 20 21 GLY H H 7.68 0.02 1 187 20 21 GLY HA2 H 3.73 0.02 2 188 20 21 GLY HA3 H 4.08 0.02 2 189 20 21 GLY C C 173.27 0.05 1 190 20 21 GLY CA C 45.34 0.05 1 191 20 21 GLY N N 112.81 0.05 1 192 21 22 LYS H H 7.22 0.02 1 193 21 22 LYS HA H 3.92 0.02 1 194 21 22 LYS HB2 H 2.11 0.02 1 195 21 22 LYS HB3 H 2.11 0.02 1 196 21 22 LYS HD2 H 1.82 0.02 1 197 21 22 LYS HD3 H 1.82 0.02 1 198 21 22 LYS HE2 H 2.9 0.05 1 199 21 22 LYS HE3 H 2.9 0.05 1 200 21 22 LYS HG2 H 1.5 0.02 1 201 21 22 LYS HG3 H 1.5 0.02 1 202 21 22 LYS C C 176.94 0.05 1 203 21 22 LYS CA C 58.94 0.05 1 204 21 22 LYS CB C 32.22 0.05 1 205 21 22 LYS CD C 29 0.05 1 206 21 22 LYS CE C 41.23 0.05 1 207 21 22 LYS CG C 25.25 0.05 1 208 21 22 LYS N N 122.8 0.05 1 209 22 23 GLU H H 9.34 0.02 1 210 22 23 GLU HA H 4.67 0.02 1 211 22 23 GLU HB2 H 1.83 0.02 1 212 22 23 GLU HB3 H 1.83 0.02 1 213 22 23 GLU C C 176.63 0.05 1 214 22 23 GLU CA C 53.71 0.05 1 215 22 23 GLU CB C 32.69 0.05 1 216 22 23 GLU N N 116.91 0.05 1 217 23 24 GLY H H 7.68 0.02 1 218 23 24 GLY HA2 H 3.73 0.02 2 219 23 24 GLY HA3 H 4.08 0.02 2 220 23 24 GLY C C 173.11 0.05 1 221 23 24 GLY CA C 45.34 0.05 1 222 23 24 GLY N N 113.1 0.05 1 223 24 25 ASP H H 8.67 0.02 1 224 24 25 ASP HA H 4.61 0.02 1 225 24 25 ASP HB2 H 2.64 0.02 1 226 24 25 ASP HB3 H 2.64 0.02 1 227 24 25 ASP C C 179.36 0.05 1 228 24 25 ASP CA C 54.72 0.05 1 229 24 25 ASP CB C 41.83 0.05 1 230 24 25 ASP N N 126.87 0.05 1 231 25 26 LYS H H 9.27 0.02 1 232 25 26 LYS HA H 4.35 0.02 1 233 25 26 LYS HD2 H 1.04 0.02 1 234 25 26 LYS HD3 H 1.04 0.02 1 235 25 26 LYS HE2 H 2.9 0.02 1 236 25 26 LYS HE3 H 2.9 0.02 1 237 25 26 LYS C C 176.23 0.05 1 238 25 26 LYS CA C 57.76 0.05 1 239 25 26 LYS CB C 30.81 0.02 1 240 25 26 LYS CD C 28.81 0.05 1 241 25 26 LYS CE C 41.46 0.05 1 242 25 26 LYS CG C 24.24 0.05 1 243 25 26 LYS N N 132.11 0.05 1 244 26 27 TYR H H 9.44 0.02 1 245 26 27 TYR HA H 4.7 0.02 1 246 26 27 TYR HB2 H 2.92 0.02 2 247 26 27 TYR HB3 H 3.58 0.02 2 248 26 27 TYR C C 173.5 0.05 1 249 26 27 TYR CA C 55.89 0.05 1 250 26 27 TYR CB C 37.6 0.05 1 251 26 27 TYR N N 120.75 0.05 1 252 27 28 LYS H H 7.12 0.02 1 253 27 28 LYS HA H 5.14 0.02 1 254 27 28 LYS HB2 H 1.67 0.02 1 255 27 28 LYS HB3 H 1.67 0.02 1 256 27 28 LYS HD2 H 1.44 0.02 1 257 27 28 LYS HD3 H 1.44 0.02 1 258 27 28 LYS HE2 H 3.2 0.02 1 259 27 28 LYS HE3 H 3.2 0.02 1 260 27 28 LYS HG2 H 1.17 0.02 1 261 27 28 LYS HG3 H 1.17 0.02 1 262 27 28 LYS C C 174.52 0.05 1 263 27 28 LYS CA C 54.48 0.05 1 264 27 28 LYS CB C 38.28 0.05 1 265 27 28 LYS CD C 29.63 0.05 1 266 27 28 LYS CE C 41.58 0.05 1 267 27 28 LYS CG C 25.41 0.05 1 268 27 28 LYS N N 116.01 0.05 1 269 28 29 LEU H H 9.83 0.02 1 270 28 29 LEU HA H 5.17 0.02 1 271 28 29 LEU HB2 H 1.98 0.02 1 272 28 29 LEU HB3 H 1.98 0.02 1 273 28 29 LEU HD1 H 0.39 0.02 1 274 28 29 LEU HD2 H 0.2 0.02 1 275 28 29 LEU HG H 1.2 0.02 1 276 28 29 LEU C C 175.77 0.05 1 277 28 29 LEU CA C 52.51 0.05 1 278 28 29 LEU CB C 42.67 0.05 1 279 28 29 LEU CD1 C 24.47 0.05 1 280 28 29 LEU CD2 C 23.42 0.05 1 281 28 29 LEU CG C 27.28 0.05 1 282 28 29 LEU N N 126.31 0.05 1 283 29 30 SER H H 9.89 0.02 1 284 29 30 SER HA H 4.55 0.02 1 285 29 30 SER HB2 H 4.4 0.02 1 286 29 30 SER HB3 H 4.4 0.02 1 287 29 30 SER C C 174.12 0.05 1 288 29 30 SER CA C 55.89 0.05 1 289 29 30 SER CB C 65.26 0.05 1 290 29 30 SER N N 121.45 0.05 1 291 30 31 LYS H H 8.85 0.02 1 292 30 31 LYS HA H 3.83 0.02 1 293 30 31 LYS HB2 H 1.8 0.02 1 294 30 31 LYS HB3 H 1.8 0.02 1 295 30 31 LYS HD2 H 1.7 0.02 1 296 30 31 LYS HD3 H 1.7 0.02 1 297 30 31 LYS HE2 H 3 0.02 1 298 30 31 LYS HE3 H 3 0.02 1 299 30 31 LYS HG2 H 1.5 0.02 1 300 30 31 LYS HG3 H 1.5 0.02 1 301 30 31 LYS C C 177.72 0.05 1 302 30 31 LYS CA C 61.05 0.05 1 303 30 31 LYS CB C 31.75 0.05 1 304 30 31 LYS CD C 29.04 0.05 1 305 30 31 LYS CE C 41.35 0.05 1 306 30 31 LYS CG C 25.41 0.05 1 307 30 31 LYS N N 120.98 0.05 1 308 31 32 LYS H H 7.88 0.02 1 309 31 32 LYS HA H 3.88 0.02 1 310 31 32 LYS HB2 H 1.85 0.02 1 311 31 32 LYS HB3 H 1.85 0.02 1 312 31 32 LYS HD2 H 1.7 0.02 1 313 31 32 LYS HD3 H 1.7 0.02 1 314 31 32 LYS HE2 H 3 0.02 1 315 31 32 LYS HE3 H 3 0.02 1 316 31 32 LYS HG2 H 1.5 0.02 1 317 31 32 LYS HG3 H 1.5 0.02 1 318 31 32 LYS C C 178.5 0.05 1 319 31 32 LYS CA C 59.16 0.05 1 320 31 32 LYS CB C 32.45 0.05 1 321 31 32 LYS CD C 28.57 0.05 1 322 31 32 LYS CE C 41.7 0.05 1 323 31 32 LYS CG C 24.59 0.05 1 324 31 32 LYS N N 119.37 0.05 1 325 32 33 GLU H H 7.52 0.02 1 326 32 33 GLU HA H 3.95 0.02 1 327 32 33 GLU HB2 H 2.17 0.02 1 328 32 33 GLU HB3 H 2.17 0.02 1 329 32 33 GLU HG2 H 2.36 0.02 1 330 32 33 GLU HG3 H 2.36 0.02 1 331 32 33 GLU C C 178.5 0.05 1 332 32 33 GLU CA C 58.47 0.05 1 333 32 33 GLU CB C 30.34 0.05 1 334 32 33 GLU CG C 36.42 0.05 1 335 32 33 GLU N N 120.16 0.05 1 336 33 34 LEU H H 9.04 0.02 1 337 33 34 LEU HA H 3.89 0.02 1 338 33 34 LEU HB2 H 2.01 0.02 1 339 33 34 LEU HB3 H 2.01 0.02 1 340 33 34 LEU HD1 H 1 0.02 1 341 33 34 LEU HG H 2.1 0.02 1 342 33 34 LEU C C 177.41 0.05 1 343 33 34 LEU CA C 57.53 0.05 1 344 33 34 LEU CB C 41.03 0.05 1 345 33 34 LEU CD1 C 22.13 0.05 1 346 33 34 LEU CG C 26.35 0.05 1 347 33 34 LEU N N 120.13 0.05 1 348 34 35 LYS H H 8.24 0.02 1 349 34 35 LYS HA H 3.63 0.02 1 350 34 35 LYS HB2 H 2.1 0.02 1 351 34 35 LYS HB3 H 2.1 0.02 1 352 34 35 LYS HD2 H 1.9 0.02 1 353 34 35 LYS HD3 H 1.9 0.02 1 354 34 35 LYS HE2 H 3 0.02 1 355 34 35 LYS HE3 H 3 0.02 1 356 34 35 LYS HG2 H 1.38 0.02 1 357 34 35 LYS HG3 H 1.38 0.02 1 358 34 35 LYS C C 177.25 0.05 1 359 34 35 LYS CA C 60.81 0.05 1 360 34 35 LYS CB C 31.52 0.05 1 361 34 35 LYS CD C 29.04 0.05 1 362 34 35 LYS CE C 41.35 0.05 1 363 34 35 LYS CG C 25.41 0.05 1 364 34 35 LYS N N 120.78 0.05 1 365 35 36 ASP H H 7.88 0.02 1 366 35 36 ASP HA H 4.27 0.02 1 367 35 36 ASP HB2 H 2.63 0.02 2 368 35 36 ASP HB3 H 2.91 0.02 2 369 35 36 ASP C C 178.34 0.05 1 370 35 36 ASP CA C 56.83 0.05 1 371 35 36 ASP CB C 40.19 0.05 1 372 35 36 ASP N N 119.37 0.05 1 373 36 37 LEU H H 8.15 0.02 1 374 36 37 LEU HA H 2.7 0.02 1 375 36 37 LEU HB2 H 2.73 0.02 1 376 36 37 LEU HB3 H 2.73 0.02 1 377 36 37 LEU HD1 H 0.8 0.02 1 378 36 37 LEU HD2 H 0.53 0.02 1 379 36 37 LEU HG H 1.33 0.05 1 380 36 37 LEU C C 178.73 0.05 1 381 36 37 LEU CA C 59.6 0.05 1 382 36 37 LEU CB C 41.69 0.05 1 383 36 37 LEU CD1 C 24.12 0.05 1 384 36 37 LEU CD2 C 27.01 0.05 1 385 36 37 LEU CG C 28.2 0.05 1 386 36 37 LEU N N 124.79 0.05 1 387 37 38 LEU H H 8.89 0.02 1 388 37 38 LEU HA H 3.7 0.02 1 389 37 38 LEU HB2 H 1.97 0.02 1 390 37 38 LEU HB3 H 1.97 0.02 1 391 37 38 LEU HD1 H 0.9 0.02 1 392 37 38 LEU HD2 H 0.8 0.02 1 393 37 38 LEU HG H 2.05 0.02 1 394 37 38 LEU C C 179.05 0.05 1 395 37 38 LEU CA C 57.87 0.05 1 396 37 38 LEU CB C 41.46 0.05 1 397 37 38 LEU CD1 C 22.48 0.05 1 398 37 38 LEU CD2 C 24.25 0.05 1 399 37 38 LEU CG C 26.23 0.05 1 400 37 38 LEU N N 120.6 0.05 1 401 38 39 GLN H H 8.48 0.02 1 402 38 39 GLN HA H 4.01 0.02 1 403 38 39 GLN HB2 H 2.08 0.02 1 404 38 39 GLN HB3 H 2.08 0.02 1 405 38 39 GLN HG2 H 2.45 0.02 1 406 38 39 GLN HG3 H 2.45 0.02 1 407 38 39 GLN C C 177.09 0.05 1 408 38 39 GLN CA C 58.24 0.05 1 409 38 39 GLN CB C 28.44 0.05 1 410 38 39 GLN CG C 33.96 0.05 1 411 38 39 GLN N N 117.26 0.05 1 412 39 40 THR H H 7.94 0.02 1 413 39 40 THR HA H 4.23 0.02 1 414 39 40 THR HB H 4.66 0.02 1 415 39 40 THR HG2 H 1.39 0.02 1 416 39 40 THR C C 176.55 0.05 1 417 39 40 THR CA C 64.56 0.05 1 418 39 40 THR CB C 69.82 0.05 1 419 39 40 THR CG2 C 21.54 0.05 1 420 39 40 THR N N 111.6 0.05 1 421 40 41 GLU H H 8.6 0.02 1 422 40 41 GLU HA H 4.89 0.02 1 423 40 41 GLU HB2 H 1.76 0.02 1 424 40 41 GLU HB3 H 1.76 0.02 1 425 40 41 GLU HG2 H 2.45 0.02 1 426 40 41 GLU HG3 H 2.45 0.02 1 427 40 41 GLU C C 178.5 0.05 1 428 40 41 GLU CA C 56.36 0.05 1 429 40 41 GLU CB C 31.51 0.05 1 430 40 41 GLU CG C 34.43 0.05 1 431 40 41 GLU N N 117.55 0.05 1 432 41 42 LEU H H 7.61 0.02 1 433 41 42 LEU HA H 5.33 0.02 1 434 41 42 LEU HB2 H 2.05 0.02 1 435 41 42 LEU HB3 H 2.05 0.02 1 436 41 42 LEU HD1 H 1 0.02 1 437 41 42 LEU HD2 H 0.85 0.05 1 438 41 42 LEU HG H 1.7 0.02 1 439 41 42 LEU C C 177.25 0.05 1 440 41 42 LEU CA C 53.31 0.05 1 441 41 42 LEU CB C 42.77 0.05 1 442 41 42 LEU CD1 C 23.65 0.05 1 443 41 42 LEU CD2 C 25.5 0.05 1 444 41 42 LEU CG C 25.41 0.05 1 445 41 42 LEU N N 120.34 0.05 1 446 42 43 SER H H 8.04 0.02 1 447 42 43 SER HA H 4.44 0.02 1 448 42 43 SER HB2 H 4.2 0.02 1 449 42 43 SER HB3 H 4.2 0.02 1 450 42 43 SER C C 175.92 0.05 1 451 42 43 SER CA C 61.05 0.05 1 452 42 43 SER CB C 62.92 0.05 1 453 42 43 SER N N 117.43 0.05 1 454 43 44 SER H H 9.11 0.02 1 455 43 44 SER HA H 4.26 0.02 1 456 43 44 SER HB2 H 3.41 0.02 1 457 43 44 SER HB3 H 3.41 0.02 1 458 43 44 SER C C 174 0.05 1 459 43 44 SER CA C 59.69 0.05 1 460 43 44 SER CB C 62.12 0.05 1 461 43 44 SER N N 117.99 0.05 1 462 44 45 PHE H H 7.81 0.02 1 463 44 45 PHE HA H 4.51 0.02 1 464 44 45 PHE HB2 H 2.83 0.02 2 465 44 45 PHE HB3 H 3.14 0.02 2 466 44 45 PHE C C 174.12 0.05 1 467 44 45 PHE CA C 58.47 0.05 1 468 44 45 PHE CB C 41.13 0.05 1 469 44 45 PHE N N 118.26 0.05 1 470 45 46 LEU H H 7.59 0.02 1 471 45 46 LEU HA H 4.6 0.02 1 472 45 46 LEU HB2 H 2.6 0.02 1 473 45 46 LEU HB3 H 2.6 0.02 1 474 45 46 LEU HD1 H 0.8 0.02 1 475 45 46 LEU HG H 0.9 0.02 1 476 45 46 LEU C C 174.5 0.05 1 477 45 46 LEU CA C 54.25 0.05 1 478 45 46 LEU CB C 43.7 0.05 1 479 45 46 LEU CD1 C 25.76 0.05 1 480 45 46 LEU CD2 C 24.12 0.05 1 481 45 46 LEU CG C 26.23 0.05 1 482 45 46 LEU N N 118.3 0.05 1 483 46 47 ASP H H 8.53 0.02 1 484 46 47 ASP HA H 4.83 0.02 1 485 46 47 ASP HB2 H 2.51 0.02 2 486 46 47 ASP HB3 H 2.76 0.02 2 487 46 47 ASP C C 176.7 0.05 1 488 46 47 ASP CA C 52.61 0.05 1 489 46 47 ASP CB C 41.36 0.02 1 490 46 47 ASP N N 122.39 0.05 1 491 47 48 VAL H H 8.31 0.02 1 492 47 48 VAL HA H 4.1 0.02 1 493 47 48 VAL HB H 2.3 0.02 1 494 47 48 VAL HG1 H 0.8 0.02 1 495 47 48 VAL HG2 H 0.9 0.02 1 496 47 48 VAL C C 175.5 0.05 1 497 47 48 VAL CA C 61.98 0.05 1 498 47 48 VAL CB C 31.05 0.05 1 499 47 48 VAL CG1 C 21.31 0.05 1 500 47 48 VAL CG2 C 19.2 0.05 1 501 47 48 VAL N N 119.05 0.05 1 502 48 49 GLN H H 8.27 0.02 1 503 48 49 GLN HA H 4.23 0.02 1 504 48 49 GLN HB2 H 2.05 0.02 1 505 48 49 GLN HB3 H 2.05 0.02 1 506 48 49 GLN HG2 H 2.3 0.02 1 507 48 49 GLN HG3 H 2.3 0.02 1 508 48 49 GLN C C 176.47 0.05 1 509 48 49 GLN CA C 56.59 0.05 1 510 48 49 GLN CB C 28.94 0.05 1 511 48 49 GLN CG C 33.61 0.05 1 512 48 49 GLN N N 119.87 0.05 1 513 49 50 LYS H H 7.89 0.02 1 514 49 50 LYS HA H 4.1 0.02 1 515 49 50 LYS HB2 H 1.8 0.02 1 516 49 50 LYS HB3 H 1.8 0.02 1 517 49 50 LYS HD2 H 1.7 0.02 1 518 49 50 LYS HD3 H 1.7 0.02 1 519 49 50 LYS HE2 H 3 0.02 1 520 49 50 LYS HE3 H 3 0.02 1 521 49 50 LYS HG2 H 1.5 0.02 1 522 49 50 LYS HG3 H 1.5 0.02 1 523 49 50 LYS C C 176 0.05 1 524 49 50 LYS CA C 57.41 0.05 1 525 49 50 LYS CB C 32.45 0.05 1 526 49 50 LYS CD C 28.69 0.05 1 527 49 50 LYS CE C 41.58 0.05 1 528 49 50 LYS CG C 24.47 0.05 1 529 49 50 LYS N N 120.31 0.05 1 530 50 51 ASP H H 7.64 0.02 1 531 50 51 ASP HA H 4.81 0.02 1 532 50 51 ASP HB2 H 2.53 0.02 2 533 50 51 ASP HB3 H 2.75 0.02 2 534 50 51 ASP CA C 52.41 0.05 1 535 50 51 ASP CB C 42.13 0.05 1 536 50 51 ASP N N 119.13 0.05 1 537 51 52 ALA HA H 4.7 0.02 1 538 51 52 ALA HB H 1.7 0.02 1 539 51 52 ALA C C 178.81 0.05 1 540 51 52 ALA CA C 54.2 0.05 1 541 51 52 ALA CB C 18.39 0.05 1 542 52 53 ASP H H 8.37 0.02 1 543 52 53 ASP HA H 4.13 0.02 1 544 52 53 ASP HB2 H 2.72 0.02 1 545 52 53 ASP HB3 H 2.72 0.02 1 546 52 53 ASP C C 176.7 0.05 1 547 52 53 ASP CA C 54.25 0.05 1 548 52 53 ASP CB C 40.42 0.05 1 549 52 53 ASP N N 117.32 0.05 1 550 53 54 ALA H H 7.69 0.02 1 551 53 54 ALA HA H 4.14 0.02 1 552 53 54 ALA HB H 1.48 0.02 1 553 53 54 ALA C C 179.44 0.05 1 554 53 54 ALA CA C 55.29 0.05 1 555 53 54 ALA CB C 18.86 0.05 1 556 53 54 ALA N N 123.09 0.05 1 557 54 55 VAL H H 8.04 0.02 1 558 54 55 VAL HA H 3.42 0.02 1 559 54 55 VAL HB H 2.11 0.02 1 560 54 55 VAL HG1 H 1.7 0.02 1 561 54 55 VAL HG2 H 0.92 0.02 1 562 54 55 VAL C C 176.39 0.05 1 563 54 55 VAL CA C 66.44 0.05 1 564 54 55 VAL CB C 30.58 0.05 1 565 54 55 VAL CG1 C 22.6 0.05 1 566 54 55 VAL CG2 C 21.19 0.05 1 567 54 55 VAL N N 116.64 0.05 1 568 55 56 ASP H H 7.7 0.02 1 569 55 56 ASP HA H 4.17 0.02 1 570 55 56 ASP HB2 H 2.67 0.02 1 571 55 56 ASP HB3 H 2.67 0.02 1 572 55 56 ASP C C 178.58 0.05 1 573 55 56 ASP CA C 57.53 0.05 1 574 55 56 ASP CB C 40.19 0.05 1 575 55 56 ASP N N 120.95 0.05 1 576 56 57 LYS H H 7.8 0.02 1 577 56 57 LYS HA H 4 0.02 1 578 56 57 LYS HB2 H 1.8 0.02 1 579 56 57 LYS HB3 H 1.8 0.02 1 580 56 57 LYS HD2 H 1.9 0.02 1 581 56 57 LYS HD3 H 1.9 0.02 1 582 56 57 LYS HE2 H 3 0.02 1 583 56 57 LYS HE3 H 3 0.02 1 584 56 57 LYS HG2 H 1.5 0.02 1 585 56 57 LYS HG3 H 1.5 0.02 1 586 56 57 LYS C C 178.73 0.05 1 587 56 57 LYS CA C 59.4 0.05 1 588 56 57 LYS CB C 32.32 0.05 1 589 56 57 LYS CD C 29.02 0.05 1 590 56 57 LYS CE C 41.58 0.05 1 591 56 57 LYS CG C 25.06 0.05 1 592 56 57 LYS N N 120.66 0.05 1 593 57 58 ILE H H 8.15 0.02 1 594 57 58 ILE HA H 3.72 0.02 1 595 57 58 ILE HB H 1.8 0.02 1 596 57 58 ILE HD1 H 0.8 0.02 1 597 57 58 ILE HG12 H 1.75 0.02 1 598 57 58 ILE HG13 H 1.75 0.02 1 599 57 58 ILE HG2 H 1.1 0.02 1 600 57 58 ILE C C 177.17 0.05 1 601 57 58 ILE CA C 64.33 0.05 1 602 57 58 ILE CB C 37.61 0.05 1 603 57 58 ILE CD1 C 13.34 0.05 1 604 57 58 ILE CG1 C 28.92 0.05 1 605 57 58 ILE CG2 C 17.54 0.05 1 606 57 58 ILE N N 120.83 0.05 1 607 58 59 MET H H 8.52 0.02 1 608 58 59 MET HA H 3.94 0.02 1 609 58 59 MET HB2 H 2.19 0.02 1 610 58 59 MET HB3 H 2.19 0.02 1 611 58 59 MET HE H 2 0.02 1 612 58 59 MET HG2 H 1.91 0.02 1 613 58 59 MET HG3 H 1.91 0.02 1 614 58 59 MET C C 176.78 0.05 1 615 58 59 MET CA C 58.33 0.05 1 616 58 59 MET CB C 32.09 0.05 1 617 58 59 MET CE C 17.5 0.05 1 618 58 59 MET CG C 30.45 0.05 1 619 58 59 MET N N 120.19 0.05 1 620 59 60 LYS H H 7.51 0.02 1 621 59 60 LYS HA H 3.95 0.02 1 622 59 60 LYS HB2 H 1.89 0.02 1 623 59 60 LYS HB3 H 1.89 0.02 1 624 59 60 LYS HD2 H 2.03 0.02 1 625 59 60 LYS HD3 H 2.03 0.02 1 626 59 60 LYS HE2 H 3 0.02 1 627 59 60 LYS HE3 H 3 0.02 1 628 59 60 LYS HG2 H 1.47 0.02 1 629 59 60 LYS HG3 H 1.47 0.02 1 630 59 60 LYS C C 178.58 0.05 1 631 59 60 LYS CA C 58.15 0.05 1 632 59 60 LYS CB C 31.99 0.05 1 633 59 60 LYS CD C 28.69 0.05 1 634 59 60 LYS CE C 41.68 0.05 1 635 59 60 LYS CG C 24.59 0.05 1 636 59 60 LYS N N 116.91 0.05 1 637 60 61 GLU H H 7.52 0.02 1 638 60 61 GLU HA H 3.93 0.02 1 639 60 61 GLU HB2 H 1.86 0.02 1 640 60 61 GLU HB3 H 1.86 0.02 1 641 60 61 GLU HG2 H 2.25 0.02 1 642 60 61 GLU HG3 H 2.25 0.02 1 643 60 61 GLU C C 177.95 0.05 1 644 60 61 GLU CA C 57.76 0.05 1 645 60 61 GLU CB C 29.14 0.05 1 646 60 61 GLU CG C 35.49 0.05 1 647 60 61 GLU N N 117.49 0.05 1 648 61 62 LEU H H 8.12 0.02 1 649 61 62 LEU HA H 4.36 0.02 1 650 61 62 LEU HB2 H 1.9 0.02 1 651 61 62 LEU HB3 H 1.9 0.02 1 652 61 62 LEU HD1 H 1.38 0.02 1 653 61 62 LEU HD2 H 1.38 0.02 1 654 61 62 LEU HG H 1.75 0.02 1 655 61 62 LEU C C 178.56 0.05 1 656 61 62 LEU CA C 54.95 0.05 1 657 61 62 LEU CB C 43.47 0.05 1 658 61 62 LEU CD1 C 22.13 0.05 1 659 61 62 LEU CD2 C 22.13 0.05 1 660 61 62 LEU CG C 26.11 0.05 1 661 61 62 LEU N N 116.9 0.05 1 662 62 63 ASP H H 7.95 0.02 1 663 62 63 ASP HA H 4.72 0.02 1 664 62 63 ASP HB2 H 2.38 0.02 2 665 62 63 ASP HB3 H 2.84 0.02 2 666 62 63 ASP C C 176.23 0.05 1 667 62 63 ASP CA C 53.08 0.05 1 668 62 63 ASP CB C 38.55 0.05 1 669 62 63 ASP N N 117.85 0.05 1 670 63 64 GLU H H 8.36 0.02 1 671 63 64 GLU HA H 4.05 0.02 1 672 63 64 GLU HB2 H 2.11 0.02 1 673 63 64 GLU HB3 H 2.11 0.02 1 674 63 64 GLU HG2 H 2.81 0.02 1 675 63 64 GLU HG3 H 2.81 0.02 1 676 63 64 GLU C C 177.25 0.05 1 677 63 64 GLU CA C 58.23 0.05 1 678 63 64 GLU CB C 29.71 0.05 1 679 63 64 GLU CG C 35.6 0.05 1 680 63 64 GLU N N 129.54 0.05 1 681 64 65 ASN H H 8.03 0.02 1 682 64 65 ASN HA H 4.72 0.02 1 683 64 65 ASN HB2 H 2.91 0.02 1 684 64 65 ASN HB3 H 2.91 0.02 1 685 64 65 ASN C C 176.31 0.05 1 686 64 65 ASN CA C 51.67 0.05 1 687 64 65 ASN CB C 36.91 0.05 1 688 64 65 ASN N N 113.92 0.05 1 689 65 66 GLY H H 7.56 0.02 1 690 65 66 GLY HA2 H 3.83 0.02 1 691 65 66 GLY HA3 H 3.83 0.02 1 692 65 66 GLY C C 174.67 0.05 1 693 65 66 GLY CA C 47 0.05 1 694 65 66 GLY N N 110.64 0.05 1 695 66 67 ASP H H 8.12 0.02 1 696 66 67 ASP HA H 4.55 0.02 1 697 66 67 ASP HB2 H 2.86 0.02 1 698 66 67 ASP HB3 H 2.86 0.02 1 699 66 67 ASP C C 177.09 0.05 1 700 66 67 ASP CA C 52.84 0.05 1 701 66 67 ASP CB C 39.95 0.05 1 702 66 67 ASP N N 120.07 0.05 1 703 67 68 GLY H H 10.292 0.02 1 704 67 68 GLY HA2 H 3.42 0.02 2 705 67 68 GLY HA3 H 4.05 0.02 2 706 67 68 GLY C C 172.33 0.05 1 707 67 68 GLY CA C 45.34 0.05 1 708 67 68 GLY N N 114.5 0.05 1 709 68 69 GLU H H 7.75 0.02 1 710 68 69 GLU HA H 4.8 0.02 1 711 68 69 GLU HB2 H 1.33 0.02 1 712 68 69 GLU HB3 H 1.33 0.02 1 713 68 69 GLU HG2 H 2.03 0.02 1 714 68 69 GLU HG3 H 2.03 0.02 1 715 68 69 GLU C C 175.14 0.05 1 716 68 69 GLU CA C 54.25 0.05 1 717 68 69 GLU CB C 35.49 0.05 1 718 68 69 GLU CG C 36.89 0.05 1 719 68 69 GLU N N 118.02 0.05 1 720 69 70 VAL H H 9.32 0.02 1 721 69 70 VAL HA H 5.26 0.02 1 722 69 70 VAL HB H 2.17 0.02 1 723 69 70 VAL HG1 H 1.23 0.02 1 724 69 70 VAL HG2 H 0.95 0.02 1 725 69 70 VAL C C 175.92 0.05 1 726 69 70 VAL CA C 60.81 0.05 1 727 69 70 VAL CB C 33.63 0.05 1 728 69 70 VAL CG1 C 22.48 0.05 1 729 69 70 VAL CG2 C 22.13 0.05 1 730 69 70 VAL N N 125.38 0.05 1 731 70 71 ASP H H 9.12 0.02 1 732 70 71 ASP HA H 5.2 0.02 1 733 70 71 ASP HB2 H 2.64 0.02 1 734 70 71 ASP HB3 H 2.64 0.02 1 735 70 71 ASP C C 174.91 0.05 1 736 70 71 ASP CA C 52.37 0.05 1 737 70 71 ASP CB C 41.36 0.05 1 738 70 71 ASP N N 129.68 0.05 1 739 71 72 PHE H H 9.04 0.02 1 740 71 72 PHE HA H 3.41 0.02 1 741 71 72 PHE HB2 H 2.6 0.02 1 742 71 72 PHE HB3 H 2.6 0.02 1 743 71 72 PHE CA C 62.45 0.05 1 744 71 72 PHE CB C 38.55 0.05 1 745 71 72 PHE N N 119.49 0.05 1 746 72 73 GLN HA H 4.1 0.02 1 747 72 73 GLN CA C 59.16 0.05 1 748 72 73 GLN CB C 27.63 0.05 1 749 72 73 GLN CG C 34.08 0.05 1 750 73 74 GLU HA H 4.15 0.02 1 751 73 74 GLU HB2 H 2.1 0.02 1 752 73 74 GLU HB3 H 2.1 0.02 1 753 73 74 GLU HG2 H 2.3 0.02 1 754 73 74 GLU HG3 H 2.3 0.02 1 755 73 74 GLU C C 178.03 0.05 1 756 73 74 GLU CA C 58.23 0.05 1 757 73 74 GLU CB C 29.88 0.05 1 758 73 74 GLU CG C 36.78 0.05 1 759 74 75 PHE H H 8.52 0.02 1 760 74 75 PHE HA H 4.08 0.02 1 761 74 75 PHE HB2 H 3.01 0.02 1 762 74 75 PHE HB3 H 3.01 0.02 1 763 74 75 PHE C C 176.39 0.05 1 764 74 75 PHE CA C 60.01 0.05 1 765 74 75 PHE CB C 39.25 0.05 1 766 74 75 PHE N N 120.63 0.05 1 767 75 76 VAL H H 8.17 0.02 1 768 75 76 VAL HA H 2.89 0.02 1 769 75 76 VAL HB H 1.62 0.02 1 770 75 76 VAL HG1 H 0.62 0.02 1 771 75 76 VAL HG2 H 0.85 0.02 1 772 75 76 VAL C C 176.23 0.05 1 773 75 76 VAL CA C 65.97 0.05 1 774 75 76 VAL CB C 30.11 0.05 1 775 75 76 VAL CG1 C 23.3 0.05 1 776 75 76 VAL CG2 C 21.19 0.05 1 777 75 76 VAL N N 120.1 0.05 1 778 76 77 VAL H H 7.2 0.02 1 779 76 77 VAL HA H 3.39 0.02 1 780 76 77 VAL HB H 2.22 0.02 1 781 76 77 VAL HG1 H 1.05 0.02 1 782 76 77 VAL HG2 H 0.89 0.02 1 783 76 77 VAL C C 177.88 0.05 1 784 76 77 VAL CA C 66.67 0.05 1 785 76 77 VAL CB C 30.81 0.05 1 786 76 77 VAL CG1 C 22.24 0.05 1 787 76 77 VAL CG2 C 20.37 0.05 1 788 76 77 VAL N N 120.69 0.05 1 789 77 78 LEU H H 6.84 0.02 1 790 77 78 LEU HA H 3.92 0.02 1 791 77 78 LEU HB2 H 1.92 0.02 1 792 77 78 LEU HB3 H 1.92 0.02 1 793 77 78 LEU HD1 H 0.75 0.02 1 794 77 78 LEU HD2 H 0.75 0.02 1 795 77 78 LEU HG H 1.55 0.02 1 796 77 78 LEU C C 177.09 0.05 1 797 77 78 LEU CA C 57.3 0.05 1 798 77 78 LEU CB C 40.19 0.05 1 799 77 78 LEU CD1 C 24.47 0.05 1 800 77 78 LEU CD2 C 22.24 0.05 1 801 77 78 LEU CG C 26.35 0.05 1 802 77 78 LEU N N 120.45 0.05 1 803 78 79 VAL H H 7.24 0.02 1 804 78 79 VAL HA H 3.05 0.02 1 805 78 79 VAL HB H 1.55 0.02 1 806 78 79 VAL HG1 H 0.67 0.02 1 807 78 79 VAL HG2 H 0.27 0.02 1 808 78 79 VAL C C 178.73 0.05 1 809 78 79 VAL CA C 66 0.05 1 810 78 79 VAL CB C 31.05 0.05 1 811 78 79 VAL CG1 C 20.02 0.05 1 812 78 79 VAL CG2 C 22.48 0.05 1 813 78 79 VAL N N 117.7 0.05 1 814 79 80 ALA H H 9.01 0.02 1 815 79 80 ALA HA H 3.61 0.02 1 816 79 80 ALA HB H 1.17 0.02 1 817 79 80 ALA C C 177.72 0.05 1 818 79 80 ALA CA C 55.42 0.05 1 819 79 80 ALA CB C 17.46 0.05 1 820 79 80 ALA N N 125.29 0.05 1 821 80 81 ALA H H 7.82 0.02 1 822 80 81 ALA HA H 3.97 0.02 1 823 80 81 ALA HB H 1.38 0.02 1 824 80 81 ALA C C 181 0.05 1 825 80 81 ALA CA C 54.65 0.05 1 826 80 81 ALA CB C 17.69 0.05 1 827 80 81 ALA N N 120.31 0.05 1 828 81 82 LEU H H 8.44 0.02 1 829 81 82 LEU HA H 3.92 0.02 1 830 81 82 LEU HB2 H 2.11 0.02 1 831 81 82 LEU HB3 H 2.11 0.02 1 832 81 82 LEU HD1 H 0.5 0.02 1 833 81 82 LEU HD2 H 0.6 0.02 1 834 81 82 LEU HG H 1.55 0.02 1 835 81 82 LEU C C 178.27 0.05 1 836 81 82 LEU CA C 57.06 0.05 1 837 81 82 LEU CB C 41.59 0.05 1 838 81 82 LEU CD1 C 22.24 0.05 1 839 81 82 LEU CD2 C 25 0.05 1 840 81 82 LEU CG C 25.41 0.05 1 841 81 82 LEU N N 119.49 0.05 1 842 82 83 THR H H 8.38 0.02 1 843 82 83 THR HA H 4.28 0.02 1 844 82 83 THR HB H 4.47 0.02 1 845 82 83 THR HG2 H 1.06 0.02 1 846 82 83 THR C C 176.55 0.05 1 847 82 83 THR CA C 68.41 0.05 1 848 82 83 THR CB C 67.37 0.05 1 849 82 83 THR CG2 C 22.13 0.05 1 850 82 83 THR N N 119.4 0.05 1 851 83 84 VAL H H 8.1 0.02 1 852 83 84 VAL HA H 3.73 0.02 1 853 83 84 VAL HB H 2.14 0.02 1 854 83 84 VAL HG1 H 1.03 0.02 1 855 83 84 VAL HG2 H 1 0.02 1 856 83 84 VAL C C 177.48 0.05 1 857 83 84 VAL CA C 66.9 0.05 1 858 83 84 VAL CB C 31.52 0.05 1 859 83 84 VAL CG1 C 23.42 0.05 1 860 83 84 VAL CG2 C 20.84 0.05 1 861 83 84 VAL N N 122.56 0.05 1 862 84 85 ALA H H 7.96 0.02 1 863 84 85 ALA HA H 4.14 0.02 1 864 84 85 ALA HB H 1.51 0.02 1 865 84 85 ALA C C 179.99 0.05 1 866 84 85 ALA CA C 54.95 0.05 1 867 84 85 ALA CB C 17.69 0.05 1 868 84 85 ALA N N 122.39 0.05 1 869 85 86 CYS H H 8.53 0.02 1 870 85 86 CYS HA H 4.14 0.02 1 871 85 86 CYS HB2 H 3.13 0.02 1 872 85 86 CYS HB3 H 3.13 0.02 1 873 85 86 CYS C C 176.16 0.05 1 874 85 86 CYS CA C 62.69 0.05 1 875 85 86 CYS CB C 26.6 0.05 1 876 85 86 CYS N N 118.34 0.05 1 877 86 87 ASN H H 8.28 0.02 1 878 86 87 ASN HA H 4.4 0.02 1 879 86 87 ASN HB2 H 2.9 0.02 1 880 86 87 ASN HB3 H 2.9 0.02 1 881 86 87 ASN C C 176.06 0.05 1 882 86 87 ASN CA C 56.83 0.05 1 883 86 87 ASN CB C 39.95 0.05 1 884 86 87 ASN N N 120.31 0.05 1 885 87 88 ASN H H 8.27 0.02 1 886 87 88 ASN HA H 4.45 0.02 1 887 87 88 ASN HB2 H 2.78 0.02 1 888 87 88 ASN HB3 H 2.78 0.02 1 889 87 88 ASN C C 176.31 0.05 1 890 87 88 ASN CA C 54.95 0.05 1 891 87 88 ASN CB C 37.55 0.05 1 892 87 88 ASN N N 117.95 0.05 1 893 88 89 PHE H H 7.98 0.02 1 894 88 89 PHE HA H 4.23 0.02 1 895 88 89 PHE HB2 H 2.7 0.02 1 896 88 89 PHE HB3 H 2.7 0.02 1 897 88 89 PHE C C 176.7 0.05 1 898 88 89 PHE CA C 59.64 0.05 1 899 88 89 PHE CB C 39.02 0.05 1 900 88 89 PHE N N 119.31 0.05 1 901 89 90 PHE H H 7.78 0.02 1 902 89 90 PHE HA H 4.4 0.02 1 903 89 90 PHE HB2 H 2.9 0.02 1 904 89 90 PHE HB3 H 2.9 0.02 1 905 89 90 PHE C C 175.77 0.05 1 906 89 90 PHE CA C 57.4 0.05 1 907 89 90 PHE CB C 40.17 0.05 1 908 89 90 PHE N N 119.52 0.05 1 909 90 91 TRP H H 7.88 0.02 1 910 90 91 TRP HA H 4.3 0.02 1 911 90 91 TRP HB2 H 2.25 0.02 1 912 90 91 TRP HB3 H 2.25 0.02 1 913 90 91 TRP CA C 59.91 0.05 1 914 90 91 TRP CB C 31.99 0.05 1 915 90 91 TRP N N 119.37 0.05 1 916 91 92 GLU HA H 4.25 0.02 1 917 91 92 GLU HB2 H 1.94 0.02 1 918 91 92 GLU HB3 H 1.94 0.02 1 919 91 92 GLU HG2 H 2.05 0.02 1 920 91 92 GLU HG3 H 2.05 0.02 1 921 91 92 GLU C C 176.7 0.05 1 922 91 92 GLU CA C 56.7 0.05 1 923 91 92 GLU CB C 28.99 0.05 1 924 91 92 GLU CG C 35.84 0.05 1 925 92 93 ASN H H 7.91 0.02 1 926 92 93 ASN HA H 4.67 0.02 1 927 92 93 ASN HB2 H 2.7 0.02 2 928 92 93 ASN HB3 H 2.45 0.02 2 929 92 93 ASN C C 173.73 0.05 1 930 92 93 ASN CA C 53.08 0.05 1 931 92 93 ASN CB C 39.78 0.05 1 932 92 93 ASN N N 119.34 0.05 1 933 93 94 SER H H 7.67 0.05 1 934 93 94 SER HA H 4.17 0.02 1 935 93 94 SER HB2 H 3.85 0.02 1 936 93 94 SER HB3 H 3.85 0.02 1 937 93 94 SER CA C 59.87 0.05 1 938 93 94 SER CB C 64.56 0.05 1 939 93 94 SER N N 121.89 0.05 1 stop_ save_