data_6531 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Calcium-S100A13 (minimized mean structure) ; _BMRB_accession_number 6531 _BMRB_flat_file_name bmr6531.str _Entry_type original _Submission_date 2005-03-03 _Accession_date 2005-03-09 _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 Arnesano F. . . 2 Banci L. . . 3 Bertini I. . . 4 Fantoni A. . . 5 Tenori L. . . 6 Viezzoli M. S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 536 "13C chemical shifts" 406 "15N chemical shifts" 95 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-02-22 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 6532 apo-S100A13 stop_ _Original_release_date 2006-02-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural interplay between calcium(II) and copper(II) binding to S100A13 protein.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16145699 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Arnesano F. . . 2 Banci L. . . 3 Bertini I. . . 4 Fantoni A. . . 5 Tenori L. . . 6 Viezzoli M. S. . stop_ _Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.' _Journal_volume 44 _Journal_issue 39 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6341 _Page_last 6344 _Year 2005 _Details . loop_ _Keyword S100A13 'EF hand calcium-binding proteins' Copper(II) 'NMR structure' 'Structural Genomics' 'Structural Proteomics in Europe' SPINE stop_ save_ ################################## # Molecular system description # ################################## save_system_A13 _Saveframe_category molecular_system _Mol_system_name 'S100 calcium-binding protein A13' _Abbreviation_common 'S100 calcium-binding protein A13' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'S100 calcium-binding protein A13 chain A' $A13 'S100 calcium-binding protein A13 chain B' $A13 'CALCIUM (II) ION 1' $CA 'CALCIUM (II) ION 2' $CA 'CALCIUM (II) ION 3' $CA 'CALCIUM (II) ION 4' $CA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'S100 calcium-binding protein A13 chain A' 1 'S100 calcium-binding protein A13 chain B' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_A13 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'S100 calcium-binding protein A13' _Name_variant 'S100 calcium-binding protein A13' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 98 _Mol_residue_sequence ; MAAEPLTELEESIETVVTTF FTFARQEGRKDSLSVNEFKE LVTQQLPHLLKDVGSLDEKM KSLDVNQDSELKFNEYWRLI GELAKEIRKKKDLKIRKK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 ALA 4 GLU 5 PRO 6 LEU 7 THR 8 GLU 9 LEU 10 GLU 11 GLU 12 SER 13 ILE 14 GLU 15 THR 16 VAL 17 VAL 18 THR 19 THR 20 PHE 21 PHE 22 THR 23 PHE 24 ALA 25 ARG 26 GLN 27 GLU 28 GLY 29 ARG 30 LYS 31 ASP 32 SER 33 LEU 34 SER 35 VAL 36 ASN 37 GLU 38 PHE 39 LYS 40 GLU 41 LEU 42 VAL 43 THR 44 GLN 45 GLN 46 LEU 47 PRO 48 HIS 49 LEU 50 LEU 51 LYS 52 ASP 53 VAL 54 GLY 55 SER 56 LEU 57 ASP 58 GLU 59 LYS 60 MET 61 LYS 62 SER 63 LEU 64 ASP 65 VAL 66 ASN 67 GLN 68 ASP 69 SER 70 GLU 71 LEU 72 LYS 73 PHE 74 ASN 75 GLU 76 TYR 77 TRP 78 ARG 79 LEU 80 ILE 81 GLY 82 GLU 83 LEU 84 ALA 85 LYS 86 GLU 87 ILE 88 ARG 89 LYS 90 LYS 91 LYS 92 ASP 93 LEU 94 LYS 95 ILE 96 ARG 97 LYS 98 LYS stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value SWISS-PROT Q99584 'Protein S100-A13 (S100 calcium-binding protein A13)' 100.00 98 100.00 100.00 8.62e-49 REF NP_005970 'S100 calcium binding protein A13 [Homo sapiens]' 100.00 98 100.00 100.00 8.62e-49 REF NP_001019384 'S100 calcium binding protein A13 [Homo sapiens]' 100.00 98 100.00 100.00 8.62e-49 REF NP_001019383 'S100 calcium binding protein A13 [Homo sapiens]' 100.00 98 100.00 100.00 8.62e-49 REF NP_001019382 'S100 calcium binding protein A13 [Homo sapiens]' 100.00 98 100.00 100.00 8.62e-49 REF NP_001019381 'S100 calcium binding protein A13 [Homo sapiens]' 100.00 98 100.00 100.00 8.62e-49 GenBank AAP36320 'Homo sapiens S100 calcium binding protein A13 [synthetic construct]' 100.00 99 100.00 100.00 7.93e-49 GenBank AAP35370 'S100 calcium binding protein A13 [Homo sapiens]' 100.00 98 100.00 100.00 8.62e-49 GenBank AAH70291 'S100 calcium binding protein A13 [Homo sapiens]' 100.00 98 100.00 100.00 8.62e-49 GenBank AAH68064 'S100 calcium binding protein A13 [Homo sapiens]' 100.00 98 100.00 100.00 8.62e-49 GenBank AAH00632 'S100 calcium binding protein A13 [Homo sapiens]' 100.00 98 100.00 100.00 8.62e-49 EMBL CAI14760 'S100 calcium binding protein A13 [Homo sapiens]' 100.00 98 100.00 100.00 8.62e-49 EMBL CAG46946 'S100A13 [Homo sapiens]' 100.00 98 100.00 100.00 8.62e-49 EMBL CAA68188 'S100 calcium-binding protein A13 (S100A13) [Homo sapiens]' 100.00 98 100.00 100.00 8.62e-49 PDB 2H2K 'Crystal Structure Analysis Of Human S100a13' 100.00 106 100.00 100.00 3.71e-49 PDB 2EGD 'Crystal Structure Of Human S100a13 In The Ca2+-Bound State' 100.00 98 100.00 100.00 8.62e-49 PDB 1YUU 'Solution Structure Of Calcium-S100a13' 100.00 98 100.00 100.00 8.62e-49 PDB 1YUT 'Solution Structure Of Calcium-S100a13 (Minimized Mean Structure)' 100.00 98 100.00 100.00 8.62e-49 PDB 1YUS 'Solution Structure Of Apo-S100a13' 100.00 98 100.00 100.00 8.62e-49 PDB 1YUR 'Solution Structure Of Apo-S100a13 (Minimized Mean Structure)' 100.00 98 100.00 100.00 8.62e-49 BMRB 6532 apo-S100A13 100.00 98 100.00 100.00 8.62e-49 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jun 10 15:27:54 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $A13 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 $A13 'recombinant technology' . . . . . 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 $A13 1.5 mM '[U-13C; U-15N]' 'sodium acetate buffer' 20 mM . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task 'structure solution' stop_ _Details 'Guntert et al.' save_ save_AMBER _Saveframe_category software _Name AMBER _Version 6 loop_ _Task refinement stop_ _Details 'D.A. Case et al.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ save_HNHA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.6 . pH temperature 298 . K 'ionic strength' 20 . mM pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label water H 1 . ppm . . . . . . 1.0 $entry_citation $entry_citation Urea N 15 . ppm . . . . . . . $entry_citation $entry_citation Dioxane C 13 . ppm . . . . . . . $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'S100 calcium-binding protein A13 chain A' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 2 ALA H H 8.103 0.000 . 2 . 2 ALA HA H 4.163 0.000 . 3 . 2 ALA HB H 1.614 0.000 . 4 . 2 ALA C C 170.541 0.000 . 5 . 2 ALA CA C 49.211 0.000 . 6 . 2 ALA CB C 16.440 0.000 . 7 . 2 ALA N N 123.097 0.000 . 8 . 3 ALA H H 8.489 0.000 . 9 . 3 ALA HA H 4.206 0.000 . 10 . 3 ALA HB H 1.676 0.000 . 11 . 3 ALA C C 174.309 0.000 . 12 . 3 ALA CA C 49.738 0.000 . 13 . 3 ALA CB C 16.040 0.000 . 14 . 3 ALA N N 123.223 0.000 . 15 . 4 GLU H H 8.324 0.000 . 16 . 4 GLU HA H 4.415 0.000 . 17 . 4 GLU HB2 H 1.682 0.000 . 18 . 4 GLU HB3 H 1.815 0.000 . 19 . 4 GLU HG2 H 2.226 0.000 . 20 . 4 GLU HG3 H 2.160 0.000 . 21 . 4 GLU C C 171.230 0.000 . 22 . 4 GLU CA C 51.632 0.000 . 23 . 4 GLU CB C 26.868 0.000 . 24 . 4 GLU CG C 33.039 0.000 . 25 . 4 GLU CD C 181.229 0.000 . 26 . 4 GLU N N 121.849 0.000 . 27 . 5 PRO HA H 4.220 0.000 . 28 . 5 PRO HB2 H 2.090 0.000 . 29 . 5 PRO HB3 H 2.122 0.000 . 30 . 5 PRO HG2 H 1.868 0.000 . 31 . 5 PRO HG3 H 1.868 0.000 . 32 . 5 PRO HD2 H 3.603 0.000 . 33 . 5 PRO HD3 H 3.508 0.000 . 34 . 5 PRO CA C 60.001 0.000 . 35 . 5 PRO CB C 28.927 0.000 . 36 . 5 PRO CG C 24.422 0.000 . 37 . 5 PRO CD C 47.621 0.000 . 38 . 6 LEU H H 7.820 0.000 . 39 . 6 LEU HA H 4.111 0.000 . 40 . 6 LEU HB2 H 1.602 0.000 . 41 . 6 LEU HB3 H 1.602 0.000 . 42 . 6 LEU HG H 1.558 0.000 . 43 . 6 LEU HD1 H 0.692 0.000 . 44 . 6 LEU C C 175.709 0.000 . 45 . 6 LEU CA C 51.610 0.000 . 46 . 6 LEU CB C 40.924 0.000 . 47 . 6 LEU CG C 23.288 0.000 . 48 . 6 LEU CD1 C 22.937 0.000 . 49 . 6 LEU N N 119.744 0.000 . 50 . 7 THR H H 9.058 0.000 . 51 . 7 THR HA H 4.369 0.000 . 52 . 7 THR HB H 4.211 0.000 . 53 . 7 THR HG2 H 1.363 0.000 . 54 . 7 THR C C 171.639 0.000 . 55 . 7 THR CA C 58.900 0.000 . 56 . 7 THR CB C 68.171 0.000 . 57 . 7 THR CG2 C 19.126 0.000 . 58 . 7 THR N N 112.036 0.000 . 59 . 8 GLU H H 9.519 0.000 . 60 . 8 GLU HA H 4.169 0.000 . 61 . 8 GLU HB2 H 2.166 0.000 . 62 . 8 GLU HB3 H 2.009 0.000 . 63 . 8 GLU HG2 H 2.428 0.000 . 64 . 8 GLU HG3 H 2.357 0.000 . 65 . 8 GLU C C 177.900 0.000 . 66 . 8 GLU CA C 57.762 0.000 . 67 . 8 GLU CB C 26.258 0.000 . 68 . 8 GLU CG C 33.639 0.000 . 69 . 8 GLU CD C 181.592 0.000 . 70 . 8 GLU N N 119.540 0.000 . 71 . 9 LEU H H 8.644 0.000 . 72 . 9 LEU HA H 4.125 0.000 . 73 . 9 LEU HB2 H 1.614 0.000 . 74 . 9 LEU HB3 H 1.564 0.000 . 75 . 9 LEU HG H 1.395 0.000 . 76 . 9 LEU HD1 H 0.876 0.000 . 77 . 9 LEU HD2 H 0.659 0.000 . 78 . 9 LEU C C 175.709 0.000 . 79 . 9 LEU CA C 55.884 0.000 . 80 . 9 LEU CB C 39.501 0.000 . 81 . 9 LEU CG C 23.057 0.000 . 82 . 9 LEU CD1 C 21.545 0.000 . 83 . 9 LEU CD2 C 14.440 0.000 . 84 . 9 LEU N N 120.738 0.000 . 85 . 10 GLU H H 7.887 0.000 . 86 . 10 GLU HA H 3.636 0.000 . 87 . 10 GLU HB2 H 1.806 0.000 . 88 . 10 GLU HB3 H 1.605 0.000 . 89 . 10 GLU HG2 H 2.435 0.000 . 90 . 10 GLU HG3 H 2.435 0.000 . 91 . 10 GLU C C 176.022 0.000 . 92 . 10 GLU CA C 57.495 0.000 . 93 . 10 GLU CB C 28.286 0.000 . 94 . 10 GLU CG C 35.756 0.000 . 95 . 10 GLU CD C 181.250 0.000 . 96 . 10 GLU N N 118.597 0.000 . 97 . 11 GLU H H 9.252 0.000 . 98 . 11 GLU HA H 3.978 0.000 . 99 . 11 GLU HB2 H 2.025 0.000 . 100 . 11 GLU HB3 H 2.147 0.000 . 101 . 11 GLU HG2 H 2.359 0.000 . 102 . 11 GLU HG3 H 2.461 0.000 . 103 . 11 GLU C C 174.814 0.000 . 104 . 11 GLU CA C 56.258 0.000 . 105 . 11 GLU CB C 26.246 0.000 . 106 . 11 GLU CG C 32.581 0.000 . 107 . 11 GLU CD C 179.817 0.000 . 108 . 11 GLU N N 118.157 0.000 . 109 . 12 SER H H 7.902 0.000 . 110 . 12 SER HA H 4.404 0.000 . 111 . 12 SER HB2 H 4.705 0.000 . 112 . 12 SER HB3 H 4.629 0.000 . 113 . 12 SER C C 173.048 0.000 . 114 . 12 SER CA C 60.102 0.000 . 115 . 12 SER CB C 69.586 0.000 . 116 . 12 SER N N 117.100 0.000 . 117 . 13 ILE H H 8.069 0.000 . 118 . 13 ILE HA H 3.392 0.000 . 119 . 13 ILE HB H 1.678 0.000 . 120 . 13 ILE HG12 H 1.608 0.000 . 121 . 13 ILE HG13 H 1.608 0.000 . 122 . 13 ILE HG2 H 0.638 0.000 . 123 . 13 ILE HD1 H 0.715 0.000 . 124 . 13 ILE C C 175.083 0.000 . 125 . 13 ILE CA C 63.791 0.000 . 126 . 13 ILE CB C 35.242 0.000 . 127 . 13 ILE CG1 C 26.375 0.000 . 128 . 13 ILE CG2 C 14.536 0.000 . 129 . 13 ILE CD1 C 12.749 0.000 . 130 . 13 ILE N N 122.000 0.000 . 131 . 14 GLU H H 8.172 0.000 . 132 . 14 GLU HA H 3.833 0.000 . 133 . 14 GLU HB2 H 2.072 0.000 . 134 . 14 GLU HB3 H 2.211 0.000 . 135 . 14 GLU HG2 H 2.257 0.000 . 136 . 14 GLU HG3 H 2.109 0.000 . 137 . 14 GLU C C 176.448 0.000 . 138 . 14 GLU CA C 58.629 0.000 . 139 . 14 GLU CB C 25.346 0.000 . 140 . 14 GLU CG C 32.884 0.000 . 141 . 14 GLU CD C 180.094 0.000 . 142 . 14 GLU N N 118.207 0.000 . 143 . 15 THR H H 8.875 0.000 . 144 . 15 THR HA H 4.076 0.000 . 145 . 15 THR HB H 4.553 0.000 . 146 . 15 THR HG2 H 1.062 0.000 . 147 . 15 THR C C 175.240 0.000 . 148 . 15 THR CA C 64.125 0.000 . 149 . 15 THR CB C 65.622 0.000 . 150 . 15 THR CG2 C 18.824 0.000 . 151 . 15 THR N N 118.787 0.000 . 152 . 16 VAL H H 8.341 0.000 . 153 . 16 VAL HA H 4.135 0.000 . 154 . 16 VAL HB H 2.627 0.000 . 155 . 16 VAL HG1 H 1.125 0.000 . 156 . 16 VAL HG2 H 1.310 0.000 . 157 . 16 VAL C C 175.853 0.000 . 158 . 16 VAL CA C 64.315 0.000 . 159 . 16 VAL CB C 28.118 0.000 . 160 . 16 VAL CG1 C 21.011 0.000 . 161 . 16 VAL CG2 C 20.246 0.000 . 162 . 16 VAL N N 124.596 0.000 . 163 . 17 VAL H H 7.997 0.000 . 164 . 17 VAL HA H 4.044 0.000 . 165 . 17 VAL HB H 2.308 0.000 . 166 . 17 VAL HG1 H 1.209 0.000 . 167 . 17 VAL HG2 H 0.862 0.000 . 168 . 17 VAL C C 174.613 0.000 . 169 . 17 VAL CA C 64.817 0.000 . 170 . 17 VAL CB C 29.210 0.000 . 171 . 17 VAL CG1 C 19.449 0.000 . 172 . 17 VAL CG2 C 18.788 0.000 . 173 . 17 VAL N N 119.277 0.000 . 174 . 18 THR H H 9.479 0.000 . 175 . 18 THR HA H 4.027 0.000 . 176 . 18 THR HB H 4.323 0.000 . 177 . 18 THR HG2 H 1.235 0.000 . 178 . 18 THR C C 174.300 0.000 . 179 . 18 THR CA C 64.626 0.000 . 180 . 18 THR CB C 66.247 0.000 . 181 . 18 THR CG2 C 18.988 0.000 . 182 . 18 THR N N 114.680 0.000 . 183 . 19 THR H H 8.468 0.000 . 184 . 19 THR HA H 4.059 0.000 . 185 . 19 THR HB H 4.266 0.000 . 186 . 19 THR HG2 H 1.416 0.000 . 187 . 19 THR C C 172.422 0.000 . 188 . 19 THR CA C 65.190 0.000 . 189 . 19 THR CB C 65.820 0.000 . 190 . 19 THR CG2 C 19.026 0.000 . 191 . 19 THR N N 116.896 0.000 . 192 . 20 PHE H H 6.892 0.000 . 193 . 20 PHE HA H 3.343 0.000 . 194 . 20 PHE HB2 H 2.994 0.000 . 195 . 20 PHE HB3 H 2.994 0.000 . 196 . 20 PHE C C 172.735 0.000 . 197 . 20 PHE CA C 59.815 0.000 . 198 . 20 PHE CB C 35.732 0.000 . 199 . 20 PHE N N 118.305 0.000 . 200 . 21 PHE H H 7.127 0.000 . 201 . 21 PHE HA H 3.680 0.000 . 202 . 21 PHE HB2 H 3.271 0.000 . 203 . 21 PHE HB3 H 3.271 0.000 . 204 . 21 PHE C C 175.240 0.000 . 205 . 21 PHE CA C 60.167 0.000 . 206 . 21 PHE CB C 36.198 0.000 . 207 . 21 PHE N N 115.526 0.000 . 208 . 22 THR H H 8.603 0.000 . 209 . 22 THR HA H 3.636 0.000 . 210 . 22 THR HB H 4.220 0.000 . 211 . 22 THR HG2 H 0.663 0.000 . 212 . 22 THR C C 172.891 0.000 . 213 . 22 THR CA C 64.031 0.000 . 214 . 22 THR CB C 65.665 0.000 . 215 . 22 THR CG2 C 18.371 0.000 . 216 . 22 THR N N 118.112 0.000 . 217 . 23 PHE H H 7.150 0.000 . 218 . 23 PHE HA H 3.998 0.000 . 219 . 23 PHE HB2 H 2.721 0.000 . 220 . 23 PHE HB3 H 2.721 0.000 . 221 . 23 PHE C C 173.674 0.000 . 222 . 23 PHE CA C 58.754 0.000 . 223 . 23 PHE CB C 37.216 0.000 . 224 . 23 PHE N N 116.781 0.000 . 225 . 24 ALA H H 8.131 0.000 . 226 . 24 ALA HA H 3.783 0.000 . 227 . 24 ALA HB H 1.411 0.000 . 228 . 24 ALA C C 176.649 0.000 . 229 . 24 ALA CA C 51.249 0.000 . 230 . 24 ALA CB C 15.382 0.000 . 231 . 24 ALA N N 118.515 0.000 . 232 . 25 ARG H H 7.149 0.000 . 233 . 25 ARG HA H 4.199 0.000 . 234 . 25 ARG HB2 H 1.956 0.000 . 235 . 25 ARG HB3 H 1.851 0.000 . 236 . 25 ARG HG2 H 1.791 0.000 . 237 . 25 ARG HG3 H 1.791 0.000 . 238 . 25 ARG HD2 H 3.089 0.000 . 239 . 25 ARG HD3 H 3.089 0.000 . 240 . 25 ARG C C 172.735 0.000 . 241 . 25 ARG CA C 54.270 0.000 . 242 . 25 ARG CB C 27.545 0.000 . 243 . 25 ARG CG C 23.208 0.000 . 244 . 25 ARG CD C 40.594 0.000 . 245 . 25 ARG N N 114.154 0.000 . 246 . 26 GLN H H 7.173 0.000 . 247 . 26 GLN HA H 3.855 0.000 . 248 . 26 GLN HB2 H 2.162 0.000 . 249 . 26 GLN HB3 H 2.252 0.000 . 250 . 26 GLN HG2 H 2.220 0.000 . 251 . 26 GLN HG3 H 2.443 0.000 . 252 . 26 GLN HE21 H 7.329 0.000 . 253 . 26 GLN HE22 H 6.705 0.000 . 254 . 26 GLN C C 173.674 0.000 . 255 . 26 GLN CA C 56.933 0.000 . 256 . 26 GLN CB C 26.553 0.000 . 257 . 26 GLN CG C 30.767 0.000 . 258 . 26 GLN CD C 176.962 0.000 . 259 . 26 GLN N N 121.548 0.000 . 260 . 26 GLN NE2 N 109.849 0.000 . 261 . 27 GLU H H 9.641 0.000 . 262 . 27 GLU HA H 4.662 0.000 . 263 . 27 GLU HB2 H 1.938 0.000 . 264 . 27 GLU HB3 H 1.844 0.000 . 265 . 27 GLU HG2 H 2.138 0.000 . 266 . 27 GLU HG3 H 2.224 0.000 . 267 . 27 GLU C C 173.361 0.000 . 268 . 27 GLU CA C 51.324 0.000 . 269 . 27 GLU CB C 30.145 0.000 . 270 . 27 GLU CG C 31.523 0.000 . 271 . 27 GLU CD C 181.257 0.000 . 272 . 27 GLU N N 115.949 0.000 . 273 . 28 GLY H H 9.137 0.000 . 274 . 28 GLY HA2 H 3.636 0.000 . 275 . 28 GLY HA3 H 3.880 0.000 . 276 . 28 GLY C C 171.639 0.000 . 277 . 28 GLY CA C 43.098 0.000 . 278 . 28 GLY N N 114.135 0.000 . 279 . 29 ARG H H 8.363 0.000 . 280 . 29 ARG HA H 4.135 0.000 . 281 . 29 ARG HB2 H 1.791 0.000 . 282 . 29 ARG HB3 H 1.632 0.000 . 283 . 29 ARG HG2 H 1.735 0.000 . 284 . 29 ARG HG3 H 1.735 0.000 . 285 . 29 ARG HD2 H 3.134 0.000 . 286 . 29 ARG HD3 H 3.134 0.000 . 287 . 29 ARG C C 177.118 0.000 . 288 . 29 ARG CA C 54.571 0.000 . 289 . 29 ARG CB C 28.008 0.000 . 290 . 29 ARG CG C 25.022 0.000 . 291 . 29 ARG CD C 39.838 0.000 . 292 . 29 ARG N N 124.667 0.000 . 293 . 30 LYS H H 9.375 0.000 . 294 . 30 LYS HA H 4.369 0.000 . 295 . 30 LYS HB2 H 1.717 0.000 . 296 . 30 LYS HB3 H 1.772 0.000 . 297 . 30 LYS HG2 H 1.358 0.000 . 298 . 30 LYS HG3 H 1.358 0.000 . 299 . 30 LYS HD2 H 1.567 0.000 . 300 . 30 LYS HD3 H 1.567 0.000 . 301 . 30 LYS HE2 H 2.898 0.000 . 302 . 30 LYS HE3 H 2.819 0.000 . 303 . 30 LYS C C 171.482 0.000 . 304 . 30 LYS CA C 55.001 0.000 . 305 . 30 LYS CB C 28.669 0.000 . 306 . 30 LYS CG C 22.906 0.000 . 307 . 30 LYS CD C 26.383 0.000 . 308 . 30 LYS CE C 38.931 0.000 . 309 . 30 LYS N N 125.389 0.000 . 310 . 31 ASP H H 8.167 0.000 . 311 . 31 ASP HA H 4.710 0.000 . 312 . 31 ASP HB2 H 3.187 0.000 . 313 . 31 ASP HB3 H 2.698 0.000 . 314 . 31 ASP C C 171.796 0.000 . 315 . 31 ASP CA C 48.708 0.000 . 316 . 31 ASP CB C 37.433 0.000 . 317 . 31 ASP CG C 178.217 0.000 . 318 . 31 ASP N N 113.721 0.000 . 319 . 32 SER H H 7.138 0.000 . 320 . 32 SER HA H 5.145 0.000 . 321 . 32 SER HB2 H 3.574 0.000 . 322 . 32 SER HB3 H 3.510 0.000 . 323 . 32 SER C C 170.073 0.000 . 324 . 32 SER CA C 54.187 0.000 . 325 . 32 SER CB C 64.068 0.000 . 326 . 32 SER N N 109.573 0.000 . 327 . 33 LEU H H 9.411 0.000 . 328 . 33 LEU HA H 5.289 0.000 . 329 . 33 LEU HB2 H 1.484 0.000 . 330 . 33 LEU HB3 H 1.615 0.000 . 331 . 33 LEU HG H 1.416 0.000 . 332 . 33 LEU HD1 H 0.354 0.000 . 333 . 33 LEU HD2 H 0.401 0.000 . 334 . 33 LEU C C 173.205 0.000 . 335 . 33 LEU CA C 50.187 0.000 . 336 . 33 LEU CB C 40.663 0.000 . 337 . 33 LEU CG C 23.813 0.000 . 338 . 33 LEU CD1 C 21.394 0.000 . 339 . 33 LEU N N 126.129 0.000 . 340 . 34 SER H H 10.148 0.000 . 341 . 34 SER HA H 4.515 0.000 . 342 . 34 SER HB2 H 4.019 0.000 . 343 . 34 SER HB3 H 4.019 0.000 . 344 . 34 SER C C 172.265 0.000 . 345 . 34 SER CA C 53.920 0.000 . 346 . 34 SER CB C 63.034 0.000 . 347 . 34 SER N N 121.548 0.000 . 348 . 35 VAL H H 8.986 0.000 . 349 . 35 VAL HA H 4.271 0.000 . 350 . 35 VAL HB H 2.113 0.000 . 351 . 35 VAL HG1 H 0.518 0.000 . 352 . 35 VAL HG2 H 0.964 0.000 . 353 . 35 VAL C C 174.457 0.000 . 354 . 35 VAL CA C 63.929 0.000 . 355 . 35 VAL CB C 28.627 0.000 . 356 . 35 VAL CG1 C 19.056 0.000 . 357 . 35 VAL CG2 C 16.959 0.000 . 358 . 35 VAL N N 119.899 0.000 . 359 . 36 ASN H H 7.886 0.000 . 360 . 36 ASN HA H 4.417 0.000 . 361 . 36 ASN HB2 H 2.698 0.000 . 362 . 36 ASN HB3 H 2.885 0.000 . 363 . 36 ASN HD21 H 8.255 0.000 . 364 . 36 ASN HD22 H 6.903 0.000 . 365 . 36 ASN C C 175.730 0.000 . 366 . 36 ASN CA C 53.784 0.000 . 367 . 36 ASN CB C 35.536 0.000 . 368 . 36 ASN CG C 173.472 0.000 . 369 . 36 ASN N N 117.649 0.000 . 370 . 36 ASN ND2 N 114.804 0.000 . 371 . 37 GLU H H 7.670 0.000 . 372 . 37 GLU HA H 3.978 0.000 . 373 . 37 GLU HB2 H 1.851 0.000 . 374 . 37 GLU HB3 H 1.851 0.000 . 375 . 37 GLU HG2 H 2.245 0.000 . 376 . 37 GLU HG3 H 2.297 0.000 . 377 . 37 GLU C C 175.866 0.000 . 378 . 37 GLU CA C 56.325 0.000 . 379 . 37 GLU CB C 28.087 0.000 . 380 . 37 GLU CG C 33.488 0.000 . 381 . 37 GLU CD C 181.784 0.000 . 382 . 37 GLU N N 120.470 0.000 . 383 . 38 PHE H H 8.991 0.000 . 384 . 38 PHE HA H 4.027 0.000 . 385 . 38 PHE HB2 H 2.929 0.000 . 386 . 38 PHE HB3 H 2.929 0.000 . 387 . 38 PHE C C 173.361 0.000 . 388 . 38 PHE CA C 58.323 0.000 . 389 . 38 PHE CB C 36.748 0.000 . 390 . 38 PHE N N 119.271 0.000 . 391 . 39 LYS H H 8.303 0.000 . 392 . 39 LYS HA H 3.365 0.000 . 393 . 39 LYS HB2 H 1.854 0.000 . 394 . 39 LYS HB3 H 1.671 0.000 . 395 . 39 LYS HG2 H 1.254 0.000 . 396 . 39 LYS HG3 H 1.061 0.000 . 397 . 39 LYS HD2 H 1.571 0.000 . 398 . 39 LYS HD3 H 1.571 0.000 . 399 . 39 LYS HE2 H 2.891 0.000 . 400 . 39 LYS HE3 H 2.823 0.000 . 401 . 39 LYS C C 176.649 0.000 . 402 . 39 LYS CA C 58.448 0.000 . 403 . 39 LYS CB C 29.079 0.000 . 404 . 39 LYS CG C 21.394 0.000 . 405 . 39 LYS CD C 26.534 0.000 . 406 . 39 LYS CE C 39.082 0.000 . 407 . 39 LYS N N 117.713 0.000 . 408 . 40 GLU H H 7.737 0.000 . 409 . 40 GLU HA H 3.832 0.000 . 410 . 40 GLU HB2 H 2.203 0.000 . 411 . 40 GLU HB3 H 2.023 0.000 . 412 . 40 GLU HG2 H 2.518 0.000 . 413 . 40 GLU HG3 H 2.424 0.000 . 414 . 40 GLU C C 173.671 0.000 . 415 . 40 GLU CA C 56.610 0.000 . 416 . 40 GLU CB C 25.718 0.000 . 417 . 40 GLU CG C 32.473 0.000 . 418 . 40 GLU CD C 181.246 0.000 . 419 . 40 GLU N N 120.358 0.000 . 420 . 41 LEU H H 7.924 0.000 . 421 . 41 LEU HA H 4.033 0.000 . 422 . 41 LEU HB2 H 1.476 0.000 . 423 . 41 LEU HB3 H 1.588 0.000 . 424 . 41 LEU HG H 0.826 0.000 . 425 . 41 LEU C C 176.492 0.000 . 426 . 41 LEU CA C 56.477 0.000 . 427 . 41 LEU CB C 38.587 0.000 . 428 . 41 LEU CG C 24.293 0.000 . 429 . 41 LEU CD1 C 22.268 0.000 . 430 . 41 LEU N N 122.024 0.000 . 431 . 41 LEU HD1 H 1.317 0.000 . 432 . 42 VAL H H 8.028 0.000 . 433 . 42 VAL HA H 2.953 0.000 . 434 . 42 VAL HB H 1.434 0.000 . 435 . 42 VAL HG1 H 0.520 0.000 . 436 . 42 VAL HG2 H 0.039 0.000 . 437 . 42 VAL C C 175.240 0.000 . 438 . 42 VAL CA C 64.306 0.000 . 439 . 42 VAL CB C 28.615 0.000 . 440 . 42 VAL CG1 C 19.406 0.000 . 441 . 42 VAL CG2 C 19.195 0.000 . 442 . 42 VAL N N 117.933 0.000 . 443 . 43 THR H H 7.826 0.000 . 444 . 43 THR HA H 3.588 0.000 . 445 . 43 THR HB H 4.022 0.000 . 446 . 43 THR HG2 H 1.087 0.000 . 447 . 43 THR C C 173.433 0.000 . 448 . 43 THR CA C 63.284 0.000 . 449 . 43 THR CB C 66.675 0.000 . 450 . 43 THR CG2 C 18.219 0.000 . 451 . 43 THR N N 111.122 0.000 . 452 . 44 GLN H H 8.233 0.000 . 453 . 44 GLN HA H 4.173 0.000 . 454 . 44 GLN HB2 H 2.020 0.000 . 455 . 44 GLN HB3 H 2.115 0.000 . 456 . 44 GLN HG2 H 2.662 0.000 . 457 . 44 GLN HG3 H 2.417 0.000 . 458 . 44 GLN HE21 H 6.823 0.000 . 459 . 44 GLN HE22 H 7.738 0.000 . 460 . 44 GLN C C 175.774 0.000 . 461 . 44 GLN CA C 55.221 0.000 . 462 . 44 GLN CB C 26.908 0.000 . 463 . 44 GLN CG C 31.364 0.000 . 464 . 44 GLN CD C 177.282 0.000 . 465 . 44 GLN N N 115.122 0.000 . 466 . 44 GLN NE2 N 111.558 0.000 . 467 . 45 GLN H H 8.268 0.000 . 468 . 45 GLN HA H 4.608 0.000 . 469 . 45 GLN HB2 H 2.055 0.000 . 470 . 45 GLN HB3 H 2.055 0.000 . 471 . 45 GLN HG2 H 2.277 0.000 . 472 . 45 GLN HG3 H 2.277 0.000 . 473 . 45 GLN C C 173.987 0.000 . 474 . 45 GLN CA C 53.355 0.000 . 475 . 45 GLN CB C 27.891 0.000 . 476 . 45 GLN CG C 31.372 0.000 . 477 . 45 GLN N N 113.187 0.000 . 478 . 46 LEU H H 8.006 0.000 . 479 . 46 LEU HA H 5.199 0.000 . 480 . 46 LEU HB2 H 1.582 0.000 . 481 . 46 LEU HB3 H 1.295 0.000 . 482 . 46 LEU HG H 1.357 0.000 . 483 . 46 LEU HD1 H 0.798 0.000 . 484 . 46 LEU HD2 H 0.869 0.000 . 485 . 46 LEU CA C 51.353 0.000 . 486 . 46 LEU CB C 41.588 0.000 . 487 . 46 LEU CG C 35.203 0.000 . 488 . 46 LEU CD1 C 23.637 0.000 . 489 . 46 LEU CD2 C 21.264 0.000 . 490 . 46 LEU N N 123.051 0.000 . 491 . 47 PRO HA H 4.025 0.000 . 492 . 47 PRO HB2 H 2.103 0.000 . 493 . 47 PRO HB3 H 2.103 0.000 . 494 . 47 PRO C C 176.022 0.000 . 495 . 47 PRO CA C 62.723 0.000 . 496 . 47 PRO CB C 27.778 0.000 . 497 . 47 PRO CG C 23.964 0.000 . 498 . 47 PRO CD C 47.840 0.000 . 499 . 48 HIS H H 9.440 0.000 . 500 . 48 HIS HA H 4.466 0.000 . 501 . 48 HIS HB2 H 3.325 0.000 . 502 . 48 HIS HB3 H 3.054 0.000 . 503 . 48 HIS C C 175.240 0.000 . 504 . 48 HIS CA C 55.127 0.000 . 505 . 48 HIS CB C 24.980 0.000 . 506 . 48 HIS N N 117.396 0.000 . 507 . 49 LEU H H 8.336 0.000 . 508 . 49 LEU HA H 4.076 0.000 . 509 . 49 LEU HB2 H 1.320 0.000 . 510 . 49 LEU HB3 H 1.320 0.000 . 511 . 49 LEU HG H 1.542 0.000 . 512 . 49 LEU HD1 H 0.800 0.000 . 513 . 49 LEU HD2 H 0.679 0.000 . 514 . 49 LEU C C 175.240 0.000 . 515 . 49 LEU CA C 54.366 0.000 . 516 . 49 LEU CB C 39.048 0.000 . 517 . 49 LEU CG C 21.999 0.000 . 518 . 49 LEU CD1 C 18.673 0.000 . 519 . 49 LEU N N 118.603 0.000 . 520 . 50 LEU H H 7.450 0.000 . 521 . 50 LEU HA H 4.545 0.000 . 522 . 50 LEU HB2 H 1.585 0.000 . 523 . 50 LEU HB3 H 1.585 0.000 . 524 . 50 LEU HG H 0.790 0.000 . 525 . 50 LEU C C 173.361 0.000 . 526 . 50 LEU CA C 50.866 0.000 . 527 . 50 LEU CB C 37.317 0.000 . 528 . 50 LEU CG C 24.332 0.000 . 529 . 50 LEU CD1 C 21.175 0.000 . 530 . 50 LEU N N 116.744 0.000 . 531 . 50 LEU HD1 H 0.743 0.000 . 532 . 51 LYS H H 6.861 0.000 . 533 . 51 LYS HA H 3.880 0.000 . 534 . 51 LYS HB2 H 1.894 0.000 . 535 . 51 LYS HB3 H 1.825 0.000 . 536 . 51 LYS HG2 H 1.249 0.000 . 537 . 51 LYS HG3 H 1.306 0.000 . 538 . 51 LYS HD2 H 1.616 0.000 . 539 . 51 LYS HD3 H 1.532 0.000 . 540 . 51 LYS HE2 H 2.894 0.000 . 541 . 51 LYS HE3 H 2.822 0.000 . 542 . 51 LYS C C 174.300 0.000 . 543 . 51 LYS CA C 56.076 0.000 . 544 . 51 LYS CB C 29.637 0.000 . 545 . 51 LYS CG C 20.789 0.000 . 546 . 51 LYS CD C 26.520 0.000 . 547 . 51 LYS CE C 38.931 0.000 . 548 . 51 LYS N N 120.367 0.000 . 549 . 52 ASP H H 8.301 0.000 . 550 . 52 ASP HA H 4.620 0.000 . 551 . 52 ASP HB2 H 2.734 0.000 . 552 . 52 ASP HB3 H 2.374 0.000 . 553 . 52 ASP C C 173.518 0.000 . 554 . 52 ASP CA C 51.348 0.000 . 555 . 52 ASP CB C 37.580 0.000 . 556 . 52 ASP CG C 177.905 0.000 . 557 . 52 ASP N N 117.355 0.000 . 558 . 53 VAL H H 7.215 0.000 . 559 . 53 VAL HA H 3.783 0.000 . 560 . 53 VAL HB H 2.001 0.000 . 561 . 53 VAL HG1 H 0.834 0.000 . 562 . 53 VAL HG2 H 0.757 0.000 . 563 . 53 VAL C C 172.891 0.000 . 564 . 53 VAL CA C 60.152 0.000 . 565 . 53 VAL CB C 29.401 0.000 . 566 . 53 VAL CG1 C 18.680 0.000 . 567 . 53 VAL CG2 C 18.113 0.000 . 568 . 53 VAL N N 118.709 0.000 . 569 . 54 GLY H H 8.437 0.000 . 570 . 54 GLY HA2 H 3.880 0.000 . 571 . 54 GLY HA3 H 3.570 0.000 . 572 . 54 GLY C C 171.169 0.000 . 573 . 54 GLY CA C 42.294 0.000 . 574 . 54 GLY N N 112.038 0.000 . 575 . 55 SER H H 8.157 0.000 . 576 . 55 SER HA H 4.466 0.000 . 577 . 55 SER HB2 H 3.941 0.000 . 578 . 55 SER HB3 H 3.639 0.000 . 579 . 55 SER C C 174.927 0.000 . 580 . 55 SER CA C 54.655 0.000 . 581 . 55 SER CB C 60.287 0.000 . 582 . 55 SER N N 115.055 0.000 . 583 . 56 LEU H H 9.237 0.000 . 584 . 56 LEU HA H 4.076 0.000 . 585 . 56 LEU HB2 H 1.819 0.000 . 586 . 56 LEU HB3 H 1.765 0.000 . 587 . 56 LEU HG H 1.300 0.000 . 588 . 56 LEU HD1 H 0.661 0.000 . 589 . 56 LEU HD2 H 0.746 0.000 . 590 . 56 LEU C C 176.022 0.000 . 591 . 56 LEU CA C 54.830 0.000 . 592 . 56 LEU CB C 39.025 0.000 . 593 . 56 LEU CG C 23.678 0.000 . 594 . 56 LEU CD1 C 20.619 0.000 . 595 . 56 LEU N N 130.920 0.000 . 596 . 57 ASP H H 8.065 0.000 . 597 . 57 ASP HA H 4.173 0.000 . 598 . 57 ASP HB2 H 2.335 0.000 . 599 . 57 ASP HB3 H 2.522 0.000 . 600 . 57 ASP C C 176.022 0.000 . 601 . 57 ASP CA C 55.032 0.000 . 602 . 57 ASP CB C 38.247 0.000 . 603 . 57 ASP N N 119.553 0.000 . 604 . 58 GLU H H 7.695 0.000 . 605 . 58 GLU HA H 3.855 0.000 . 606 . 58 GLU HB2 H 2.030 0.000 . 607 . 58 GLU HB3 H 1.940 0.000 . 608 . 58 GLU HG2 H 2.279 0.000 . 609 . 58 GLU HG3 H 2.232 0.000 . 610 . 58 GLU C C 176.336 0.000 . 611 . 58 GLU CA C 55.756 0.000 . 612 . 58 GLU CB C 26.344 0.000 . 613 . 58 GLU CG C 32.581 0.000 . 614 . 58 GLU CD C 180.340 0.000 . 615 . 58 GLU N N 119.208 0.000 . 616 . 59 LYS H H 7.834 0.000 . 617 . 59 LYS HA H 4.125 0.000 . 618 . 59 LYS HB2 H 1.784 0.000 . 619 . 59 LYS HB3 H 1.784 0.000 . 620 . 59 LYS HG2 H 1.307 0.000 . 621 . 59 LYS HG3 H 1.307 0.000 . 622 . 59 LYS HD2 H 1.258 0.000 . 623 . 59 LYS HD3 H 1.329 0.000 . 624 . 59 LYS HE2 H 2.931 0.000 . 625 . 59 LYS HE3 H 2.873 0.000 . 626 . 59 LYS C C 175.553 0.000 . 627 . 59 LYS CA C 54.672 0.000 . 628 . 59 LYS CB C 28.774 0.000 . 629 . 59 LYS CG C 21.394 0.000 . 630 . 59 LYS CD C 25.022 0.000 . 631 . 59 LYS CE C 39.202 0.000 . 632 . 59 LYS N N 121.000 0.000 . 633 . 60 MET H H 8.216 0.000 . 634 . 60 MET HA H 3.197 0.000 . 635 . 60 MET HB2 H 2.180 0.000 . 636 . 60 MET HB3 H 2.291 0.000 . 637 . 60 MET HG2 H 2.448 0.000 . 638 . 60 MET HG3 H 2.495 0.000 . 639 . 60 MET C C 174.144 0.000 . 640 . 60 MET CA C 56.451 0.000 . 641 . 60 MET CB C 28.292 0.000 . 642 . 60 MET CG C 29.255 0.000 . 643 . 60 MET CE C 14.742 0.000 . 644 . 60 MET N N 119.277 0.000 . 645 . 61 LYS H H 7.241 0.000 . 646 . 61 LYS HA H 3.929 0.000 . 647 . 61 LYS HB2 H 1.774 0.000 . 648 . 61 LYS HB3 H 1.774 0.000 . 649 . 61 LYS HG2 H 1.527 0.000 . 650 . 61 LYS HG3 H 1.527 0.000 . 651 . 61 LYS HD2 H 1.580 0.000 . 652 . 61 LYS HD3 H 1.536 0.000 . 653 . 61 LYS HE2 H 2.741 0.000 . 654 . 61 LYS HE3 H 2.811 0.000 . 655 . 61 LYS C C 176.336 0.000 . 656 . 61 LYS CA C 56.975 0.000 . 657 . 61 LYS CB C 29.481 0.000 . 658 . 61 LYS CG C 22.301 0.000 . 659 . 61 LYS CD C 26.383 0.000 . 660 . 61 LYS CE C 38.779 0.000 . 661 . 61 LYS N N 116.197 0.000 . 662 . 62 SER H H 7.699 0.000 . 663 . 62 SER HA H 4.050 0.000 . 664 . 62 SER HB2 H 3.873 0.000 . 665 . 62 SER HB3 H 3.873 0.000 . 666 . 62 SER C C 173.205 0.000 . 667 . 62 SER CA C 57.820 0.000 . 668 . 62 SER CB C 60.484 0.000 . 669 . 62 SER N N 112.831 0.000 . 670 . 63 LEU H H 7.387 0.000 . 671 . 63 LEU HA H 4.144 0.000 . 672 . 63 LEU HB2 H 1.679 0.000 . 673 . 63 LEU HB3 H 1.524 0.000 . 674 . 63 LEU HD1 H 0.695 0.000 . 675 . 63 LEU HD2 H 0.625 0.000 . 676 . 63 LEU C C 174.300 0.000 . 677 . 63 LEU CA C 52.411 0.000 . 678 . 63 LEU CB C 41.541 0.000 . 679 . 63 LEU CG C 25.801 0.000 . 680 . 63 LEU CD1 C 23.506 0.000 . 681 . 63 LEU CD2 C 19.564 0.000 . 682 . 63 LEU N N 119.905 0.000 . 683 . 64 ASP H H 7.540 0.000 . 684 . 64 ASP HA H 4.564 0.000 . 685 . 64 ASP HB2 H 2.845 0.000 . 686 . 64 ASP HB3 H 2.753 0.000 . 687 . 64 ASP C C 174.770 0.000 . 688 . 64 ASP CA C 49.704 0.000 . 689 . 64 ASP CB C 35.937 0.000 . 690 . 64 ASP CG C 176.468 0.000 . 691 . 64 ASP N N 120.111 0.000 . 692 . 65 VAL H H 7.882 0.000 . 693 . 65 VAL HA H 3.783 0.000 . 694 . 65 VAL HB H 2.117 0.000 . 695 . 65 VAL HG1 H 0.981 0.000 . 696 . 65 VAL HG2 H 0.920 0.000 . 697 . 65 VAL C C 174.464 0.000 . 698 . 65 VAL CA C 62.295 0.000 . 699 . 65 VAL CB C 28.833 0.000 . 700 . 65 VAL CG1 C 18.039 0.000 . 701 . 65 VAL CG2 C 17.779 0.000 . 702 . 65 VAL N N 122.946 0.000 . 703 . 66 ASN H H 7.782 0.000 . 704 . 66 ASN HA H 4.759 0.000 . 705 . 66 ASN HB2 H 3.165 0.000 . 706 . 66 ASN HB3 H 3.165 0.000 . 707 . 66 ASN HD21 H 7.974 0.000 . 708 . 66 ASN HD22 H 6.521 0.000 . 709 . 66 ASN C C 171.482 0.000 . 710 . 66 ASN CA C 49.027 0.000 . 711 . 66 ASN CB C 34.494 0.000 . 712 . 66 ASN CG C 175.240 0.000 . 713 . 66 ASN N N 114.814 0.000 . 714 . 66 ASN ND2 N 113.289 0.000 . 715 . 67 GLN H H 7.735 0.000 . 716 . 67 GLN HA H 3.832 0.000 . 717 . 67 GLN HB2 H 2.125 0.000 . 718 . 67 GLN HB3 H 2.033 0.000 . 719 . 67 GLN HG2 H 2.225 0.000 . 720 . 67 GLN HG3 H 2.143 0.000 . 721 . 67 GLN HE21 H 7.574 0.000 . 722 . 67 GLN HE22 H 6.529 0.000 . 723 . 67 GLN C C 172.422 0.000 . 724 . 67 GLN CA C 54.535 0.000 . 725 . 67 GLN CB C 23.667 0.000 . 726 . 67 GLN CG C 31.662 0.000 . 727 . 67 GLN CD C 178.371 0.000 . 728 . 67 GLN N N 114.695 0.000 . 729 . 67 GLN NE2 N 112.664 0.000 . 730 . 68 ASP H H 8.223 0.000 . 731 . 68 ASP HA H 4.710 0.000 . 732 . 68 ASP HB2 H 3.024 0.000 . 733 . 68 ASP HB3 H 3.024 0.000 . 734 . 68 ASP C C 174.385 0.000 . 735 . 68 ASP CA C 50.261 0.000 . 736 . 68 ASP CB C 37.771 0.000 . 737 . 68 ASP N N 118.165 0.000 . 738 . 69 SER H H 10.224 0.000 . 739 . 69 SER HA H 3.588 0.000 . 740 . 69 SER HB2 H 3.889 0.000 . 741 . 69 SER HB3 H 4.165 0.000 . 742 . 69 SER C C 168.978 0.000 . 743 . 69 SER CA C 57.828 0.000 . 744 . 69 SER CB C 59.196 0.000 . 745 . 69 SER N N 114.926 0.000 . 746 . 70 GLU H H 7.551 0.000 . 747 . 70 GLU HA H 4.857 0.000 . 748 . 70 GLU HB2 H 1.958 0.000 . 749 . 70 GLU HB3 H 1.884 0.000 . 750 . 70 GLU HG2 H 2.233 0.000 . 751 . 70 GLU HG3 H 2.154 0.000 . 752 . 70 GLU C C 173.205 0.000 . 753 . 70 GLU CA C 50.991 0.000 . 754 . 70 GLU CB C 31.025 0.000 . 755 . 70 GLU CG C 32.098 0.000 . 756 . 70 GLU CD C 180.955 0.000 . 757 . 70 GLU N N 115.704 0.000 . 758 . 71 LEU H H 9.894 0.000 . 759 . 71 LEU HA H 5.764 0.000 . 760 . 71 LEU HB2 H 1.631 0.000 . 761 . 71 LEU HB3 H 1.532 0.000 . 762 . 71 LEU HG H 0.896 0.000 . 763 . 71 LEU HD1 H 0.532 0.000 . 764 . 71 LEU HD2 H 0.370 0.000 . 765 . 71 LEU C C 175.258 0.000 . 766 . 71 LEU CA C 50.200 0.000 . 767 . 71 LEU CB C 39.720 0.000 . 768 . 71 LEU CG C 23.689 0.000 . 769 . 71 LEU CD1 C 19.274 0.000 . 770 . 71 LEU N N 122.660 0.000 . 771 . 72 LYS H H 8.385 0.000 . 772 . 72 LYS HA H 4.483 0.000 . 773 . 72 LYS HB2 H 1.703 0.000 . 774 . 72 LYS HB3 H 1.604 0.000 . 775 . 72 LYS HG2 H 1.323 0.000 . 776 . 72 LYS HG3 H 1.247 0.000 . 777 . 72 LYS HD2 H 1.578 0.000 . 778 . 72 LYS HD3 H 1.578 0.000 . 779 . 72 LYS HE2 H 2.819 0.000 . 780 . 72 LYS HE3 H 2.819 0.000 . 781 . 72 LYS C C 174.770 0.000 . 782 . 72 LYS CA C 53.662 0.000 . 783 . 72 LYS CB C 30.935 0.000 . 784 . 72 LYS CG C 21.712 0.000 . 785 . 72 LYS CD C 26.319 0.000 . 786 . 72 LYS CE C 39.133 0.000 . 787 . 72 LYS N N 122.980 0.000 . 788 . 73 PHE H H 9.617 0.000 . 789 . 73 PHE HA H 4.786 0.000 . 790 . 73 PHE HB2 H 2.722 0.000 . 791 . 73 PHE HB3 H 2.837 0.000 . 792 . 73 PHE C C 173.674 0.000 . 793 . 73 PHE CA C 61.119 0.000 . 794 . 73 PHE CB C 35.548 0.000 . 795 . 73 PHE N N 123.320 0.000 . 796 . 74 ASN H H 8.912 0.000 . 797 . 74 ASN HA H 4.309 0.000 . 798 . 74 ASN HB2 H 2.751 0.000 . 799 . 74 ASN HB3 H 2.839 0.000 . 800 . 74 ASN HD21 H 7.748 0.000 . 801 . 74 ASN HD22 H 6.922 0.000 . 802 . 74 ASN C C 174.927 0.000 . 803 . 74 ASN CA C 54.224 0.000 . 804 . 74 ASN CB C 34.133 0.000 . 805 . 74 ASN CG C 173.987 0.000 . 806 . 74 ASN N N 114.404 0.000 . 807 . 74 ASN ND2 N 113.703 0.000 . 808 . 75 GLU H H 7.185 0.000 . 809 . 75 GLU HA H 4.271 0.000 . 810 . 75 GLU HB2 H 2.197 0.000 . 811 . 75 GLU HB3 H 2.197 0.000 . 812 . 75 GLU HG2 H 2.421 0.000 . 813 . 75 GLU HG3 H 2.421 0.000 . 814 . 75 GLU C C 176.607 0.000 . 815 . 75 GLU CA C 55.140 0.000 . 816 . 75 GLU CB C 26.283 0.000 . 817 . 75 GLU CG C 33.942 0.000 . 818 . 75 GLU CD C 181.488 0.000 . 819 . 75 GLU N N 121.546 0.000 . 820 . 76 TYR H H 7.757 0.000 . 821 . 76 TYR HA H 4.031 0.000 . 822 . 76 TYR HB2 H 2.742 0.000 . 823 . 76 TYR HB3 H 2.742 0.000 . 824 . 76 TYR C C 173.674 0.000 . 825 . 76 TYR CA C 57.982 0.000 . 826 . 76 TYR CB C 36.337 0.000 . 827 . 76 TYR N N 121.184 0.000 . 828 . 77 TRP H H 9.190 0.000 . 829 . 77 TRP HA H 3.734 0.000 . 830 . 77 TRP HB2 H 2.750 0.000 . 831 . 77 TRP HB3 H 3.009 0.000 . 832 . 77 TRP HD1 H 7.148 0.000 . 833 . 77 TRP HE1 H 10.190 0.000 . 834 . 77 TRP HE3 H 6.057 0.000 . 835 . 77 TRP HZ2 H 5.896 0.000 . 836 . 77 TRP HZ3 H 6.783 0.000 . 837 . 77 TRP HH2 H 6.333 0.000 . 838 . 77 TRP C C 175.709 0.000 . 839 . 77 TRP CA C 56.873 0.000 . 840 . 77 TRP CB C 25.860 0.000 . 841 . 77 TRP N N 120.371 0.000 . 842 . 77 TRP NE1 N 129.478 0.000 . 843 . 78 ARG H H 7.179 0.000 . 844 . 78 ARG HA H 3.880 0.000 . 845 . 78 ARG HB2 H 1.920 0.000 . 846 . 78 ARG HB3 H 2.024 0.000 . 847 . 78 ARG HG2 H 1.479 0.000 . 848 . 78 ARG HG3 H 1.479 0.000 . 849 . 78 ARG HD2 H 3.243 0.000 . 850 . 78 ARG HD3 H 3.243 0.000 . 851 . 78 ARG C C 176.336 0.000 . 852 . 78 ARG CA C 56.817 0.000 . 853 . 78 ARG CB C 26.391 0.000 . 854 . 78 ARG CG C 24.569 0.000 . 855 . 78 ARG CD C 39.989 0.000 . 856 . 78 ARG N N 118.432 0.000 . 857 . 79 LEU H H 6.873 0.000 . 858 . 79 LEU HA H 3.859 0.000 . 859 . 79 LEU HB2 H 1.714 0.000 . 860 . 79 LEU HB3 H 1.603 0.000 . 861 . 79 LEU HG H 1.448 0.000 . 862 . 79 LEU HD1 H 0.746 0.000 . 863 . 79 LEU HD2 H 0.572 0.000 . 864 . 79 LEU C C 174.613 0.000 . 865 . 79 LEU CA C 55.312 0.000 . 866 . 79 LEU CB C 37.068 0.000 . 867 . 79 LEU CG C 23.662 0.000 . 868 . 79 LEU CD1 C 21.999 0.000 . 869 . 79 LEU N N 120.448 0.000 . 870 . 80 ILE H H 7.406 0.000 . 871 . 80 ILE HA H 3.441 0.000 . 872 . 80 ILE HB H 1.342 0.000 . 873 . 80 ILE HG12 H 0.759 0.000 . 874 . 80 ILE HG13 H 0.759 0.000 . 875 . 80 ILE HG2 H 0.277 0.000 . 876 . 80 ILE HD1 H 0.499 0.000 . 877 . 80 ILE C C 175.337 0.000 . 878 . 80 ILE CA C 59.339 0.000 . 879 . 80 ILE CB C 30.080 0.000 . 880 . 80 ILE CG1 C 22.139 0.000 . 881 . 80 ILE CG2 C 3.448 0.000 . 882 . 80 ILE CD1 C 13.654 0.000 . 883 . 80 ILE N N 116.809 0.000 . 884 . 81 GLY H H 7.786 0.000 . 885 . 81 GLY HA2 H 3.685 0.000 . 886 . 81 GLY HA3 H 3.853 0.000 . 887 . 81 GLY C C 173.518 0.000 . 888 . 81 GLY CA C 44.449 0.000 . 889 . 81 GLY N N 104.777 0.000 . 890 . 82 GLU H H 7.644 0.000 . 891 . 82 GLU HA H 3.734 0.000 . 892 . 82 GLU HB2 H 1.920 0.000 . 893 . 82 GLU HB3 H 2.056 0.000 . 894 . 82 GLU HG2 H 2.298 0.000 . 895 . 82 GLU HG3 H 2.233 0.000 . 896 . 82 GLU C C 177.000 0.000 . 897 . 82 GLU CA C 56.624 0.000 . 898 . 82 GLU CB C 26.279 0.000 . 899 . 82 GLU CG C 32.884 0.000 . 900 . 82 GLU CD C 180.141 0.000 . 901 . 82 GLU N N 123.083 0.000 . 902 . 83 LEU H H 8.003 0.000 . 903 . 83 LEU HA H 3.892 0.000 . 904 . 83 LEU HB2 H 1.130 0.000 . 905 . 83 LEU HB3 H 1.313 0.000 . 906 . 83 LEU HD1 H 0.854 0.000 . 907 . 83 LEU HD2 H 0.666 0.000 . 908 . 83 LEU C C 176.565 0.000 . 909 . 83 LEU CA C 54.381 0.000 . 910 . 83 LEU CB C 38.141 0.000 . 911 . 83 LEU CG C 26.590 0.000 . 912 . 83 LEU CD1 C 23.369 0.000 . 913 . 83 LEU CD2 C 21.976 0.000 . 914 . 83 LEU N N 119.904 0.000 . 915 . 84 ALA H H 8.432 0.000 . 916 . 84 ALA HA H 3.490 0.000 . 917 . 84 ALA HB H 0.581 0.000 . 918 . 84 ALA C C 176.179 0.000 . 919 . 84 ALA CA C 52.234 0.000 . 920 . 84 ALA CB C 14.753 0.000 . 921 . 84 ALA N N 121.384 0.000 . 922 . 85 LYS H H 7.397 0.000 . 923 . 85 LYS HA H 3.463 0.000 . 924 . 85 LYS HB2 H 1.662 0.000 . 925 . 85 LYS HB3 H 1.662 0.000 . 926 . 85 LYS HG2 H 1.512 0.000 . 927 . 85 LYS HG3 H 1.320 0.000 . 928 . 85 LYS HD2 H 1.576 0.000 . 929 . 85 LYS HD3 H 1.576 0.000 . 930 . 85 LYS HE2 H 2.820 0.000 . 931 . 85 LYS HE3 H 2.748 0.000 . 932 . 85 LYS C C 175.709 0.000 . 933 . 85 LYS CA C 57.128 0.000 . 934 . 85 LYS CB C 29.393 0.000 . 935 . 85 LYS CG C 22.301 0.000 . 936 . 85 LYS CD C 26.685 0.000 . 937 . 85 LYS CE C 39.088 0.000 . 938 . 85 LYS N N 116.657 0.000 . 939 . 86 GLU H H 7.353 0.000 . 940 . 86 GLU HA H 3.880 0.000 . 941 . 86 GLU HB2 H 2.043 0.000 . 942 . 86 GLU HB3 H 1.965 0.000 . 943 . 86 GLU HG2 H 2.295 0.000 . 944 . 86 GLU HG3 H 2.231 0.000 . 945 . 86 GLU C C 173.651 0.000 . 946 . 86 GLU CA C 56.186 0.000 . 947 . 86 GLU CB C 25.923 0.000 . 948 . 86 GLU CG C 33.095 0.000 . 949 . 86 GLU CD C 178.811 0.000 . 950 . 86 GLU N N 119.001 0.000 . 951 . 87 ILE H H 7.749 0.000 . 952 . 87 ILE HA H 3.997 0.000 . 953 . 87 ILE HB H 1.717 0.000 . 954 . 87 ILE HG12 H 1.390 0.000 . 955 . 87 ILE HG13 H 1.390 0.000 . 956 . 87 ILE HG2 H 0.789 0.000 . 957 . 87 ILE HD1 H 0.753 0.000 . 958 . 87 ILE C C 172.380 0.000 . 959 . 87 ILE CA C 58.856 0.000 . 960 . 87 ILE CB C 35.622 0.000 . 961 . 87 ILE CG1 C 24.246 0.000 . 962 . 87 ILE CG2 C 14.799 0.000 . 963 . 87 ILE CD1 C 10.296 0.000 . 964 . 87 ILE N N 120.642 0.000 . 965 . 88 ARG HG2 H 1.470 0.000 . 966 . 88 ARG HG3 H 1.470 0.000 . 967 . 88 ARG HD2 H 3.238 0.000 . 968 . 88 ARG HD3 H 3.089 0.000 . 969 . 88 ARG CG C 23.502 0.000 . 970 . 88 ARG CD C 40.140 0.000 . 971 . 89 LYS H H 7.540 0.000 . 972 . 89 LYS HA H 3.929 0.000 . 973 . 89 LYS HB2 H 1.709 0.000 . 974 . 89 LYS HB3 H 1.778 0.000 . 975 . 89 LYS HG2 H 1.307 0.000 . 976 . 89 LYS HG3 H 1.307 0.000 . 977 . 89 LYS HD2 H 1.620 0.000 . 978 . 89 LYS HD3 H 1.526 0.000 . 979 . 89 LYS HE2 H 2.805 0.000 . 980 . 89 LYS HE3 H 2.805 0.000 . 981 . 89 LYS CA C 56.427 0.000 . 982 . 89 LYS CB C 29.361 0.000 . 983 . 89 LYS CG C 22.091 0.000 . 984 . 89 LYS CD C 26.307 0.000 . 985 . 89 LYS CE C 39.428 0.000 . 986 . 89 LYS N N 117.883 0.000 . 987 . 91 LYS HA H 3.904 0.000 . 988 . 91 LYS HB2 H 1.794 0.000 . 989 . 91 LYS HB3 H 1.794 0.000 . 990 . 91 LYS HG2 H 1.328 0.000 . 991 . 91 LYS HG3 H 1.328 0.000 . 992 . 91 LYS HD2 H 1.571 0.000 . 993 . 91 LYS HD3 H 1.571 0.000 . 994 . 91 LYS HE2 H 2.892 0.000 . 995 . 91 LYS HE3 H 2.892 0.000 . 996 . 91 LYS C C 169.137 0.000 . 997 . 91 LYS CA C 52.806 0.000 . 998 . 91 LYS CB C 29.762 0.000 . 999 . 91 LYS CG C 21.848 0.000 . 1000 . 91 LYS CD C 25.022 0.000 . 1001 . 91 LYS CE C 39.744 0.000 . 1002 . 92 ASP H H 7.600 0.000 . 1003 . 92 ASP HA H 4.271 0.000 . 1004 . 92 ASP HB2 H 2.646 0.000 . 1005 . 92 ASP HB3 H 2.388 0.000 . 1006 . 92 ASP CA C 51.932 0.000 . 1007 . 92 ASP CB C 36.814 0.000 . 1008 . 92 ASP N N 119.627 0.000 . 1009 . 93 LEU H H 7.766 0.000 . 1010 . 93 LEU HA H 4.147 0.000 . 1011 . 93 LEU HB2 H 1.142 0.000 . 1012 . 93 LEU HB3 H 1.142 0.000 . 1013 . 93 LEU HG H 1.399 0.000 . 1014 . 93 LEU C C 173.380 0.000 . 1015 . 93 LEU CA C 52.021 0.000 . 1016 . 93 LEU CB C 38.860 0.000 . 1017 . 93 LEU CG C 22.925 0.000 . 1018 . 93 LEU CD1 C 19.977 0.000 . 1019 . 93 LEU N N 121.573 0.000 . 1020 . 93 LEU HD1 H 0.632 0.000 . 1021 . 94 LYS H H 7.665 0.000 . 1022 . 94 LYS HA H 3.978 0.000 . 1023 . 94 LYS HB2 H 1.596 0.000 . 1024 . 94 LYS HB3 H 1.691 0.000 . 1025 . 94 LYS HG2 H 1.188 0.000 . 1026 . 94 LYS HG3 H 1.260 0.000 . 1027 . 94 LYS HD2 H 1.529 0.000 . 1028 . 94 LYS HD3 H 1.585 0.000 . 1029 . 94 LYS HE2 H 2.864 0.000 . 1030 . 94 LYS HE3 H 2.864 0.000 . 1031 . 94 LYS C C 178.270 0.000 . 1032 . 94 LYS CA C 55.018 0.000 . 1033 . 94 LYS CB C 30.572 0.000 . 1034 . 94 LYS CG C 21.753 0.000 . 1035 . 94 LYS CD C 26.336 0.000 . 1036 . 94 LYS CE C 39.075 0.000 . 1037 . 94 LYS N N 126.456 0.000 . stop_ save_