data_6583 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N NMR Sequence-specific Resonance Assignments for Rat Ca2+-S100A1 ; _BMRB_accession_number 6583 _BMRB_flat_file_name bmr6583.str _Entry_type original _Submission_date 2005-04-07 _Accession_date 2005-04-07 _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 Wright Nathan T. . 2 Varney Kristen M. . 3 Ellis Karen C. . 4 Gitti Rossitza K. . 5 Zimmer Danna B. . 6 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" 492 "13C chemical shifts" 285 "15N chemical shifts" 91 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-11-01 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 4285 'chemical shifts for the apo form of the protein' stop_ _Original_release_date 2005-11-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The Three-dimensional Solution Structure of Ca(2+)-bound S100A1 as Determined by NMR Spectroscopy ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16169012 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wright Nathan T. . 2 Varney Kristen M. . 3 Ellis Karen C. . 4 Markowitz J. . . 5 Gitti Rossitza K. . 6 Zimmer Danna B. . 7 Weber David J. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 353 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 410 _Page_last 426 _Year 2005 _Details . loop_ _Keyword S100 TRTK 'calcium binding protein' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'S100A1 dimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'S100A1, chain 1' $S100A1 'S100A1, chain 2' $S100A1 'Calcium, 1' $CA 'Calcium, 2' $CA 'Calcium, 3' $CA 'Calcium, 4' $CA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'may regulate cytoskeleton' 'implicated in caclium release in heart' stop_ _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 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 94 _Mol_residue_sequence ; MGSELETAMETLINVFHAHS GKEGDKYKLSKKELKDLLQT ELSSFKDVQKDADAVDKIMK 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 LYS 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 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 15704 calmodulin 98.94 93 98.92 98.92 1.78e-57 BMRB 16050 S100A1 98.94 93 98.92 98.92 1.78e-57 BMRB 4285 S100A 100.00 94 98.94 98.94 2.06e-58 PDB 1K2H "Three-Dimensional Solution Structure Of Apo-S100a1." 98.94 93 98.92 98.92 1.78e-57 PDB 1ZFS "Solution Structure Of S100a1 Bound To Calcium" 98.94 93 98.92 98.92 1.78e-57 PDB 2K2F "Solution Structure Of Ca2+-S100a1-Ryrp12" 98.94 93 98.92 98.92 1.78e-57 PDB 2KBM "Ca-S100a1 Interacting With Trtk12" 98.94 93 98.92 98.92 1.78e-57 GB AAB53657 "S100A1 protein [Rattus norvegicus]" 100.00 94 98.94 98.94 2.06e-58 GB EDM00555 "rCG62688, isoform CRA_b [Rattus norvegicus]" 100.00 94 98.94 98.94 2.06e-58 REF NP_001007637 "protein S100-A1 [Rattus norvegicus]" 100.00 94 98.94 98.94 2.06e-58 REF XP_006232665 "PREDICTED: protein S100-A1 isoform X1 [Rattus norvegicus]" 100.00 94 98.94 98.94 2.06e-58 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 98.94 98.94 2.06e-58 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 Thu Aug 4 15:24:29 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 Rat 10116 Eukaryota Metazoa Rattus norvegicus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $S100A1 'recombinant technology' . . . . plasmid . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.5-3 mM S100A1, either 15N labeled or 13C, 15N labeled, prepared in H2O with 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $S100A1 . mM 0.5 3 '[U-13C; U-15N]' $CA . mM . . . d11-Tris . mM 20 40 . CaCl2 20 mM . . . NaN3 0.35 mM . . . NaCl . mM 15 18 . DTT . mM 20 35 . D20 10 % . . . H20 90 % . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.5-3 mM S100A1, either 15N labeled or 13C, 15N labeled, prepared in H2O with 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $S100A1 . mM 0.5 3 [U-15N] $CA . mM . . . d11-Tris . mM 20 40 . CaCl2 20 mM . . . NaN3 0.35 mM . . . NaCl . mM 15 18 . DTT . mM 20 35 . D20 10 % . . . H20 90 % . . . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_800MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _Sample_label . save_ save_3D_15N_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N_CBCA(CO)NH' _Sample_label . save_ save_3D_15N_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N_HNCACB' _Sample_label . save_ save_3D_15N_edited_HOHAHA-HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N_edited_HOHAHA-HSQC' _Sample_label . save_ save_3D_15N_edited_NOESY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N_edited_NOESY-HSQC' _Sample_label . save_ save_3D_15N_edited_HMQC-NOESY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N_edited HMQC-NOESY-HSQC' _Sample_label . save_ save_3D_15N_edited_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N_edited HNHA' _Sample_label . save_ save_3D_15N_edited_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N_edited_HNCO' _Sample_label . save_ save_3D_15N_edited_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N_edited C(CO)NH' _Sample_label . save_ save_1H15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details ; 0.5-3 mM 15N-labeled S100A1, d11-Tris (20-40 mM), CaCl2 (20 mM), NaN3 (0.35 mM), NaCl (15-18 mM), DTT (20-35 mM), and D20 (10%), pH 7.2 ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.2 0 pH temperature 310 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.0 . 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'S100A1, chain 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 0 1 MET H H 9.62 . 1 2 0 1 MET HA H 4.6 . 1 3 0 1 MET CA C 54.25 . 1 4 0 1 MET CB C 33.39 . 1 5 0 1 MET N N 129.79 . 1 6 1 2 GLY H H 8.5 . 1 7 1 2 GLY HA2 H 4.03 . 1 8 1 2 GLY HA3 H 4.03 . 1 9 1 2 GLY CA C 45.11 . 1 10 1 2 GLY N N 111.29 . 1 11 2 3 SER H H 8.72 . 1 12 2 3 SER HA H 4.77 . 1 13 2 3 SER HB2 H 4.15 . 1 14 2 3 SER HB3 H 4.15 . 1 15 2 3 SER CA C 57.53 . 1 16 2 3 SER CB C 65.27 . 1 17 2 3 SER N N 117.86 . 1 18 3 4 GLU H H 9.5 . 1 19 3 4 GLU HA H 4.17 . 1 20 3 4 GLU HB2 H 2.17 . 1 21 3 4 GLU HB3 H 2.17 . 1 22 3 4 GLU HG2 H 2.48 . 1 23 3 4 GLU HG3 H 2.48 . 1 24 3 4 GLU CA C 60.35 . 1 25 3 4 GLU CB C 29.87 . 1 26 3 4 GLU CG C 37.36 . 1 27 3 4 GLU N N 125.03 . 1 28 4 5 LEU H H 9.05 . 1 29 4 5 LEU HA H 4.12 . 1 30 4 5 LEU HB2 H 1.93 . 1 31 4 5 LEU HB3 H 1.93 . 1 32 4 5 LEU HG H 1.9 . 1 33 4 5 LEU HD1 H 1.11 . 1 34 4 5 LEU HD2 H 1.11 . 1 35 4 5 LEU CA C 58.24 . 1 36 4 5 LEU CB C 42.3 . 1 37 4 5 LEU CG C 26.94 . 1 38 4 5 LEU CD1 C 24.72 . 1 39 4 5 LEU CD2 C 24.72 . 1 40 4 5 LEU N N 120.62 . 1 41 5 6 GLU H H 8.4 . 1 42 5 6 GLU HA H 4.22 . 1 43 5 6 GLU HB2 H 2.15 . 1 44 5 6 GLU HB3 H 2.15 . 1 45 5 6 GLU HG2 H 2.4 . 1 46 5 6 GLU HG3 H 2.4 . 1 47 5 6 GLU CA C 60.11 . 1 48 5 6 GLU CB C 28.07 . 1 49 5 6 GLU CG C 37.96 . 1 50 5 6 GLU N N 120.12 . 1 51 6 7 THR H H 8.33 . 1 52 6 7 THR HA H 4.11 . 1 53 6 7 THR HB H 4.55 . 1 54 6 7 THR HG2 H 1.38 . 1 55 6 7 THR CA C 66.67 . 1 56 6 7 THR CB C 68.78 . 1 57 6 7 THR CG2 C 21.67 . 1 58 6 7 THR N N 116.99 . 1 59 7 8 ALA H H 8.17 . 1 60 7 8 ALA HA H 4.25 . 1 61 7 8 ALA HB H 1.71 . 1 62 7 8 ALA CA C 55.89 . 1 63 7 8 ALA CB C 18.05 . 1 64 7 8 ALA N N 127.36 . 1 65 8 9 MET H H 8.14 . 1 66 8 9 MET HA H 3.95 . 1 67 8 9 MET HB2 H 2.05 . 1 68 8 9 MET HB3 H 2.05 . 1 69 8 9 MET HG2 H 2.69 . 1 70 8 9 MET HG3 H 2.69 . 1 71 8 9 MET CA C 60.58 . 1 72 8 9 MET CB C 33.74 . 1 73 8 9 MET CG C 31.5 . 1 74 8 9 MET N N 118.36 . 1 75 9 10 GLU H H 8.07 . 1 76 9 10 GLU HA H 3.92 . 1 77 9 10 GLU HB2 H 2.26 . 1 78 9 10 GLU HB3 H 2.26 . 1 79 9 10 GLU HG2 H 2.58 . 1 80 9 10 GLU HG3 H 2.58 . 1 81 9 10 GLU CA C 59.64 . 1 82 9 10 GLU CB C 29.64 . 1 83 9 10 GLU CG C 36.74 . 1 84 9 10 GLU N N 118.36 . 1 85 10 11 THR H H 8.41 . 1 86 10 11 THR HA H 4.07 . 1 87 10 11 THR HB H 4.66 . 1 88 10 11 THR HG2 H 1.2 . 1 89 10 11 THR CA C 67.28 . 1 90 10 11 THR CB C 68.32 . 1 91 10 11 THR CG2 C 22.38 . 1 92 10 11 THR N N 118.26 . 1 93 11 12 LEU H H 7.86 . 1 94 11 12 LEU HA H 4.17 . 1 95 11 12 LEU HB2 H 2.42 . 1 96 11 12 LEU HB3 H 2.42 . 1 97 11 12 LEU HG H 2.15 . 1 98 11 12 LEU HD1 H 1.44 . 1 99 11 12 LEU HD2 H 0.84 . 1 100 11 12 LEU CA C 60.11 . 1 101 11 12 LEU CB C 42.06 . 1 102 11 12 LEU CG C 28 . 1 103 11 12 LEU CD1 C 21.44 . 1 104 11 12 LEU CD2 C 24.63 . 1 105 11 12 LEU N N 121.18 . 1 106 12 13 ILE H H 7.38 . 1 107 12 13 ILE HA H 3.68 . 1 108 12 13 ILE HB H 1.95 . 1 109 12 13 ILE HG12 H 1.4 . 1 110 12 13 ILE HG13 H 1.4 . 1 111 12 13 ILE HG2 H 0.73 . 1 112 12 13 ILE HD1 H 0.73 . 1 113 12 13 ILE CA C 65.74 . 1 114 12 13 ILE CB C 39.25 . 1 115 12 13 ILE CG1 C 22.4 . 1 116 12 13 ILE CG2 C 16.98 . 1 117 12 13 ILE CD1 C 13.75 . 1 118 12 13 ILE N N 117.68 . 1 119 13 14 ASN H H 8.89 . 1 120 13 14 ASN HA H 4.55 . 1 121 13 14 ASN HB2 H 3.02 . 1 122 13 14 ASN HB3 H 3.02 . 1 123 13 14 ASN CA C 56.36 . 1 124 13 14 ASN CB C 38.31 . 1 125 13 14 ASN N N 121.77 . 1 126 14 15 VAL H H 9.17 . 1 127 14 15 VAL HA H 3.87 . 1 128 14 15 VAL HB H 2.33 . 1 129 14 15 VAL HG1 H 1.1 . 1 130 14 15 VAL HG2 H 1.16 . 1 131 14 15 VAL CA C 66.44 . 1 132 14 15 VAL CB C 31.98 . 1 133 14 15 VAL CG1 C 22 . 1 134 14 15 VAL CG2 C 23.5 . 1 135 14 15 VAL N N 122.01 . 1 136 15 16 PHE H H 7.68 . 1 137 15 16 PHE HA H 3.48 . 1 138 15 16 PHE HB2 H 2.81 . 1 139 15 16 PHE HB3 H 2.81 . 1 140 15 16 PHE CA C 62.92 . 1 141 15 16 PHE CB C 39.44 . 1 142 15 16 PHE N N 118.59 . 1 143 16 17 HIS H H 7.83 . 1 144 16 17 HIS HA H 5.01 . 1 145 16 17 HIS HB2 H 3.24 . 1 146 16 17 HIS HB3 H 3.24 . 1 147 16 17 HIS CA C 59.17 . 1 148 16 17 HIS CB C 28.12 . 1 149 16 17 HIS N N 115.39 . 1 150 17 18 ALA H H 8.06 . 1 151 17 18 ALA HA H 4.08 . 1 152 17 18 ALA HB H 1.38 . 1 153 17 18 ALA CA C 54.25 . 1 154 17 18 ALA CB C 17.82 . 1 155 17 18 ALA N N 124.47 . 1 156 18 19 HIS H H 7.06 . 1 157 18 19 HIS HA H 4.36 . 1 158 18 19 HIS HB2 H 2.5 . 1 159 18 19 HIS HB3 H 2.38 . 1 160 18 19 HIS CA C 57.88 . 1 161 18 19 HIS CB C 33.06 . 1 162 18 19 HIS N N 115.25 . 1 163 19 20 SER H H 8.53 . 1 164 19 20 SER HA H 3.7 . 1 165 19 20 SER HB2 H 3.2 . 1 166 19 20 SER HB3 H 3.2 . 1 167 19 20 SER CA C 61.52 . 1 168 19 20 SER CB C 61.3 . 1 169 19 20 SER N N 114.35 . 1 170 20 21 GLY H H 7.66 . 1 171 20 21 GLY HA2 H 3.67 . 1 172 20 21 GLY HA3 H 4.22 . 1 173 20 21 GLY CA C 45.58 . 1 174 20 21 GLY N N 112.26 . 1 175 21 22 LYS H H 7.23 . 1 176 21 22 LYS HA H 3.95 . 1 177 21 22 LYS HB2 H 2 . 1 178 21 22 LYS HB3 H 2.12 . 1 179 21 22 LYS HG2 H 1.38 . 1 180 21 22 LYS HG3 H 1.38 . 1 181 21 22 LYS HD2 H 1.9 . 1 182 21 22 LYS HD3 H 1.9 . 1 183 21 22 LYS HE2 H 3.02 . 1 184 21 22 LYS HE3 H 3.02 . 1 185 21 22 LYS CA C 59.64 . 1 186 21 22 LYS CB C 39.92 . 1 187 21 22 LYS CG C 25.95 . 1 188 21 22 LYS CD C 29.4 . 1 189 21 22 LYS CE C 41.71 . 1 190 21 22 LYS N N 122.9 . 1 191 22 23 GLU H H 9.36 . 1 192 22 23 GLU HA H 4.55 . 1 193 22 23 GLU HB2 H 2.15 . 1 194 22 23 GLU HB3 H 2.15 . 1 195 22 23 GLU HG2 H 2.04 . 1 196 22 23 GLU HG3 H 2.04 . 1 197 22 23 GLU CA C 54.25 . 1 198 22 23 GLU CB C 33.16 . 1 199 22 23 GLU CG C 34.74 . 1 200 22 23 GLU N N 116.56 . 1 201 23 24 GLY H H 7.63 . 1 202 23 24 GLY HA2 H 3.78 . 1 203 23 24 GLY HA3 H 4.08 . 1 204 23 24 GLY CA C 45.11 . 1 205 23 24 GLY N N 111.92 . 1 206 24 25 ASP HA H 4.15 . 1 207 24 25 ASP HB2 H 2.2 . 1 208 24 25 ASP HB3 H 2.2 . 1 209 24 25 ASP CA C 59.9 . 1 210 24 25 ASP CB C 28 . 1 211 25 26 LYS H H 8.36 . 1 212 25 26 LYS HA H 4.18 . 1 213 25 26 LYS HB2 H 2.15 . 1 214 25 26 LYS HB3 H 2.15 . 1 215 25 26 LYS HG2 H 1.05 . 1 216 25 26 LYS HG3 H 1.05 . 1 217 25 26 LYS HD2 H 2.2 . 1 218 25 26 LYS HD3 H 2.2 . 1 219 25 26 LYS HE2 H 1.93 . 1 220 25 26 LYS HE3 H 1.93 . 1 221 25 26 LYS CA C 58.24 . 1 222 25 26 LYS CB C 31.28 . 1 223 25 26 LYS CG C 24.72 . 1 224 25 26 LYS CD C 29.05 . 1 225 25 26 LYS CE C 41.95 . 1 226 25 26 LYS N N 120.15 . 1 227 26 27 TYR H H 9.42 . 1 228 26 27 TYR HA H 4.77 . 1 229 26 27 TYR HB2 H 3.65 . 1 230 26 27 TYR HB3 H 3.65 . 1 231 26 27 TYR CA C 56.6 . 1 232 26 27 TYR CB C 38.32 . 1 233 26 27 TYR N N 120.3 . 1 234 27 28 LYS H H 7.11 . 1 235 27 28 LYS HA H 5.18 . 1 236 27 28 LYS HB2 H 1.7 . 1 237 27 28 LYS HB3 H 1.7 . 1 238 27 28 LYS HG2 H 1.49 . 1 239 27 28 LYS HG3 H 1.49 . 1 240 27 28 LYS HD2 H 1.6 . 1 241 27 28 LYS HD3 H 1.6 . 1 242 27 28 LYS HE2 H 2.85 . 1 243 27 28 LYS HE3 H 2.85 . 1 244 27 28 LYS CA C 54.95 . 1 245 27 28 LYS CB C 38.88 . 1 246 27 28 LYS CG C 25.77 . 1 247 27 28 LYS CD C 29.99 . 1 248 27 28 LYS CE C 42.06 . 1 249 27 28 LYS N N 115.57 . 1 250 28 29 LEU H H 9.83 . 1 251 28 29 LEU HA H 5.18 . 1 252 28 29 LEU HB2 H 2.01 . 1 253 28 29 LEU HB3 H 1.38 . 1 254 28 29 LEU HG H 0.62 . 1 255 28 29 LEU HD1 H 1.38 . 1 256 28 29 LEU HD2 H 0.38 . 1 257 28 29 LEU CA C 53.08 . 1 258 28 29 LEU CB C 43.23 . 1 259 28 29 LEU CG C 27.85 . 1 260 28 29 LEU CD1 C 24.95 . 1 261 28 29 LEU CD2 C 23.78 . 1 262 28 29 LEU N N 126.78 . 1 263 29 30 SER H H 9.9 . 1 264 29 30 SER HA H 4.63 . 1 265 29 30 SER HB2 H 4.33 . 1 266 29 30 SER HB3 H 4.11 . 1 267 29 30 SER CA C 56.36 . 1 268 29 30 SER CB C 65.74 . 1 269 29 30 SER N N 121.35 . 1 270 30 31 LYS H H 8.85 . 1 271 30 31 LYS HA H 3.98 . 1 272 30 31 LYS HB2 H 1.84 . 1 273 30 31 LYS HB3 H 1.84 . 1 274 30 31 LYS HG2 H 1.5 . 1 275 30 31 LYS HG3 H 1.5 . 1 276 30 31 LYS HD2 H 1.75 . 1 277 30 31 LYS HD3 H 1.75 . 1 278 30 31 LYS HE2 H 2.9 . 1 279 30 31 LYS HE3 H 2.9 . 1 280 30 31 LYS CA C 61.28 . 1 281 30 31 LYS CB C 31.98 . 1 282 30 31 LYS CG C 25.54 . 1 283 30 31 LYS CD C 29.52 . 1 284 30 31 LYS CE C 41.95 . 1 285 30 31 LYS N N 120.89 . 1 286 31 32 LYS H H 7.89 . 1 287 31 32 LYS HA H 3.8 . 1 288 31 32 LYS HB2 H 1.71 . 1 289 31 32 LYS HB3 H 1.71 . 1 290 31 32 LYS HG2 H 1.44 . 1 291 31 32 LYS HG3 H 1.44 . 1 292 31 32 LYS HD2 H 1.6 . 1 293 31 32 LYS HD3 H 1.6 . 1 294 31 32 LYS HE2 H 3.02 . 1 295 31 32 LYS HE3 H 3.02 . 1 296 31 32 LYS CA C 59.64 . 1 297 31 32 LYS CB C 32.82 . 1 298 31 32 LYS CG C 24.95 . 1 299 31 32 LYS CD C 28.94 . 1 300 31 32 LYS CE C 42.18 . 1 301 31 32 LYS N N 119.71 . 1 302 32 33 GLU H H 7.5 . 1 303 32 33 GLU HA H 3.95 . 1 304 32 33 GLU HB2 H 2.17 . 1 305 32 33 GLU HB3 H 2.17 . 1 306 32 33 GLU HG2 H 2.36 . 1 307 32 33 GLU HG3 H 2.36 . 1 308 32 33 GLU CA C 58.94 . 1 309 32 33 GLU CB C 30.81 . 1 310 32 33 GLU CG C 36.68 . 1 311 32 33 GLU N N 119.87 . 1 312 33 34 LEU H H 9.05 . 1 313 33 34 LEU HA H 3.92 . 1 314 33 34 LEU HB2 H 2.15 . 1 315 33 34 LEU HB3 H 1.38 . 1 316 33 34 LEU HG H 0.94 . 1 317 33 34 LEU HD1 H 1.05 . 1 318 33 34 LEU HD2 H 0.94 . 1 319 33 34 LEU CA C 57.88 . 1 320 33 34 LEU CB C 41.36 . 1 321 33 34 LEU CG C 26.59 . 1 322 33 34 LEU CD1 C 20.97 . 1 323 33 34 LEU CD2 C 22.37 . 1 324 33 34 LEU N N 119.73 . 1 325 34 35 LYS H H 8.23 . 1 326 34 35 LYS HA H 3.67 . 1 327 34 35 LYS HB2 H 2.04 . 1 328 34 35 LYS HB3 H 2.2 . 1 329 34 35 LYS HG2 H 1.49 . 1 330 34 35 LYS HG3 H 1.49 . 1 331 34 35 LYS HD2 H 2.04 . 1 332 34 35 LYS HD3 H 2.04 . 1 333 34 35 LYS HE2 H 3.00 . 1 334 34 35 LYS HE3 H 3.00 . 1 335 34 35 LYS CA C 61.05 . 1 336 34 35 LYS CB C 31.98 . 1 337 34 35 LYS CG C 25.3 . 1 338 34 35 LYS CD C 29.52 . 1 339 34 35 LYS CE C 41.83 . 1 340 34 35 LYS N N 120.54 . 1 341 35 36 ASP H H 7.89 . 1 342 35 36 ASP HA H 4.33 . 1 343 35 36 ASP HB2 H 2.72 . 1 344 35 36 ASP HB3 H 2.94 . 1 345 35 36 ASP CA C 57.53 . 1 346 35 36 ASP CB C 40.66 . 1 347 35 36 ASP N N 119.17 . 1 348 36 37 LEU H H 8.15 . 1 349 36 37 LEU HA H 2.77 . 1 350 36 37 LEU HB2 H 1.63 . 1 351 36 37 LEU HB3 H 1.63 . 1 352 36 37 LEU HG H 1.27 . 1 353 36 37 LEU HD1 H 0.73 . 1 354 36 37 LEU HD2 H 0.62 . 1 355 36 37 LEU CA C 59.88 . 1 356 36 37 LEU CB C 42.06 . 1 357 36 37 LEU CG C 28.33 . 1 358 36 37 LEU CD1 C 24.6 . 1 359 36 37 LEU CD2 C 27.3 . 1 360 36 37 LEU N N 125.15 . 1 361 37 38 LEU H H 8.91 . 1 362 37 38 LEU HA H 3.76 . 1 363 37 38 LEU HB2 H 1.3 . 1 364 37 38 LEU HB3 H 1.9 . 1 365 37 38 LEU HG H 2.15 . 1 366 37 38 LEU HD1 H 0.84 . 1 367 37 38 LEU HD2 H 0.84 . 1 368 37 38 LEU CA C 58.7 . 1 369 37 38 LEU CB C 41.59 . 1 370 37 38 LEU CG C 26.59 . 1 371 37 38 LEU CD1 C 22.84 . 1 372 37 38 LEU CD2 C 22.84 . 1 373 37 38 LEU N N 120.36 . 1 374 38 39 GLN H H 8.5 . 1 375 38 39 GLN HA H 4.06 . 1 376 38 39 GLN HB2 H 2.06 . 1 377 38 39 GLN HB3 H 2.25 . 1 378 38 39 GLN HG2 H 2.3 . 1 379 38 39 GLN HG3 H 2.3 . 1 380 38 39 GLN CA C 58.7 . 1 381 38 39 GLN CB C 29.1 . 1 382 38 39 GLN CG C 34.33 . 1 383 38 39 GLN N N 116.71 . 1 384 39 40 THR H H 7.94 . 1 385 39 40 THR HA H 4.33 . 1 386 39 40 THR HB H 4.29 . 1 387 39 40 THR HG2 H 1.44 . 1 388 39 40 THR CA C 65.03 . 1 389 39 40 THR CB C 70.19 . 1 390 39 40 THR CG2 C 21.79 . 1 391 39 40 THR N N 111.13 . 1 392 40 41 GLU H H 8.6 . 1 393 40 41 GLU HA H 4.92 . 1 394 40 41 GLU HB2 H 2.28 . 1 395 40 41 GLU HB3 H 1.76 . 1 396 40 41 GLU HG2 H 2.47 . 1 397 40 41 GLU HG3 H 2.26 . 1 398 40 41 GLU CA C 56.6 . 1 399 40 41 GLU CB C 32.22 . 1 400 40 41 GLU CG C 35.15 . 1 401 40 41 GLU N N 117.5 . 1 402 41 42 LEU H H 7.59 . 1 403 41 42 LEU HA H 5.37 . 1 404 41 42 LEU HB2 H 2.01 . 1 405 41 42 LEU HB3 H 1.76 . 1 406 41 42 LEU HG H 0.73 . 1 407 41 42 LEU HD1 H 1.05 . 1 408 41 42 LEU HD2 H 1.25 . 1 409 41 42 LEU CA C 53.78 . 1 410 41 42 LEU CB C 43.47 . 1 411 41 42 LEU CG C 26.01 . 1 412 41 42 LEU CD1 C 23.9 . 1 413 41 42 LEU CD2 C 27 . 1 414 41 42 LEU N N 119.95 . 1 415 42 43 SER H H 8.13 . 1 416 42 43 SER HA H 4.44 . 1 417 42 43 SER HB2 H 4.11 . 1 418 42 43 SER HB3 H 4.11 . 1 419 42 43 SER CA C 61.94 . 1 420 42 43 SER CB C 63.58 . 1 421 42 43 SER N N 117.5 . 1 422 43 44 SER H H 9.03 . 1 423 43 44 SER HA H 4.28 . 1 424 43 44 SER HB2 H 3.46 . 1 425 43 44 SER HB3 H 3.46 . 1 426 43 44 SER CA C 60.35 . 1 427 43 44 SER CB C 62.46 . 1 428 43 44 SER N N 117.71 . 1 429 44 45 PHE H H 7.78 . 1 430 44 45 PHE HA H 4.38 . 1 431 44 45 PHE HB2 H 2.85 . 1 432 44 45 PHE HB3 H 2.85 . 1 433 44 45 PHE HD1 H 7.1 . 1 434 44 45 PHE HD2 H 7.1 . 1 435 44 45 PHE CA C 58.92 . 1 436 44 45 PHE CB C 41.02 . 1 437 44 45 PHE CD1 C 132.5 . 1 438 44 45 PHE CD2 C 132.5 . 1 439 44 45 PHE N N 117.89 . 1 440 45 46 LYS H H 7.98 . 1 441 45 46 LYS HA H 3.65 . 1 442 45 46 LYS HB2 H 2.15 . 1 443 45 46 LYS HB3 H 2.15 . 1 444 45 46 LYS HG2 H 2 . 1 445 45 46 LYS HG3 H 2 . 1 446 45 46 LYS HD2 H 1.1 . 1 447 45 46 LYS HD3 H 1.1 . 1 448 45 46 LYS CA C 59.41 . 1 449 45 46 LYS CB C 28.23 . 1 450 45 46 LYS CG C 30.1 . 1 451 45 46 LYS CD C 23.5 . 1 452 45 46 LYS N N 117.89 . 1 453 46 47 ASP H H 8.11 . 1 454 46 47 ASP HA H 4.8 . 1 455 46 47 ASP HB2 H 2.8 . 1 456 46 47 ASP HB3 H 2.8 . 1 457 46 47 ASP CA C 53.55 . 1 458 46 47 ASP CB C 41.59 . 1 459 46 47 ASP N N 119.28 . 1 460 47 48 VAL H H 8.2 . 1 461 47 48 VAL HA H 4.22 . 1 462 47 48 VAL HB H 2.34 . 1 463 47 48 VAL HG1 H 0.86 . 1 464 47 48 VAL HG2 H 0.94 . 1 465 47 48 VAL CA C 61.87 . 1 466 47 48 VAL CB C 31.28 . 1 467 47 48 VAL CG1 C 21.55 . 1 468 47 48 VAL CG2 C 19.33 . 1 469 47 48 VAL N N 117.85 . 1 470 48 49 GLN H H 8.30 . 1 471 48 49 GLN HA H 4.28 . 1 472 48 49 GLN HB2 H 2.09 . 1 473 48 49 GLN HB3 H 2.09 . 1 474 48 49 GLN HG2 H 2.34 . 1 475 48 49 GLN HG3 H 2.34 . 1 476 48 49 GLN CA C 56.71 . 1 477 48 49 GLN CB C 29.40 . 1 478 48 49 GLN CG C 33.98 . 1 479 48 49 GLN N N 120.09 . 1 480 49 50 LYS H H 7.97 . 1 481 49 50 LYS HA H 4.28 . 1 482 49 50 LYS HB2 H 1.75 . 1 483 49 50 LYS HB3 H 1.75 . 1 484 49 50 LYS HG2 H 2.15 . 1 485 49 50 LYS HG3 H 2.15 . 1 486 49 50 LYS HE2 H 2.95 . 1 487 49 50 LYS HE3 H 2.95 . 1 488 49 50 LYS CA C 57.77 . 1 489 49 50 LYS CB C 32.92 . 1 490 49 50 LYS CG C 24.60 . 1 491 49 50 LYS CD C 29.17 . 1 492 49 50 LYS CE C 42.06 . 1 493 49 50 LYS N N 120.13 . 1 494 50 51 ASP H H 7.58 . 1 495 50 51 ASP HA H 4.77 . 1 496 50 51 ASP HB2 H 2.77 . 1 497 50 51 ASP HB3 H 2.53 . 1 498 50 51 ASP CA C 52.84 . 1 499 50 51 ASP CB C 41.83 . 1 500 50 51 ASP N N 118.43 . 1 501 51 52 ALA H H 8.20 . 1 502 51 52 ALA HA H 4.22 . 1 503 51 52 ALA HB H 1.50 . 1 504 51 52 ALA CA C 57.80 . 1 505 51 52 ALA CB C 18.00 . 1 506 51 52 ALA N N 117.85 . 1 507 52 53 ASP H H 8.34 . 1 508 52 53 ASP HA H 4.48 . 1 509 52 53 ASP HB2 H 3.18 . 1 510 52 53 ASP HB3 H 2.86 . 1 511 52 53 ASP CA C 54.72 . 1 512 52 53 ASP CB C 40.89 . 1 513 52 53 ASP N N 116.99 . 1 514 53 54 ALA H H 7.67 . 1 515 53 54 ALA HA H 3.98 . 1 516 53 54 ALA HB H 1.55 . 1 517 53 54 ALA CA C 55.89 . 1 518 53 54 ALA CB C 19.09 . 1 519 53 54 ALA N N 123.37 . 1 520 54 55 VAL H H 8.12 . 1 521 54 55 VAL HA H 3.46 . 1 522 54 55 VAL HB H 2.12 . 1 523 54 55 VAL HG1 H 1.05 . 1 524 54 55 VAL HG2 H 0.94 . 1 525 54 55 VAL CA C 66.67 . 1 526 54 55 VAL CB C 31.05 . 1 527 54 55 VAL CG1 C 23.03 . 1 528 54 55 VAL CG2 C 21.44 . 1 529 54 55 VAL N N 116.36 . 1 530 55 56 ASP H H 7.71 . 1 531 55 56 ASP HA H 4.19 . 1 532 55 56 ASP HB2 H 3.24 . 1 533 55 56 ASP HB3 H 2.75 . 1 534 55 56 ASP CA C 57.77 . 1 535 55 56 ASP CB C 40.89 . 1 536 55 56 ASP N N 121.19 . 1 537 56 57 LYS H H 7.80 . 1 538 56 57 LYS HA H 3.98 . 1 539 56 57 LYS HB2 H 2.26 . 1 540 56 57 LYS HB3 H 1.86 . 1 541 56 57 LYS HG2 H 1.60 . 1 542 56 57 LYS HG3 H 1.60 . 1 543 56 57 LYS HD2 H 1.52 . 1 544 56 57 LYS HD3 H 1.52 . 1 545 56 57 LYS HE2 H 2.79 . 1 546 56 57 LYS HE3 H 2.79 . 1 547 56 57 LYS CA C 59.88 . 1 548 56 57 LYS CB C 32.57 . 1 549 56 57 LYS CG C 29.29 . 1 550 56 57 LYS CD C 25.30 . 1 551 56 57 LYS CE C 41.95 . 1 552 56 57 LYS N N 120.04 . 1 553 57 58 ILE H H 8.01 . 1 554 57 58 ILE HA H 3.76 . 1 555 57 58 ILE HB H 1.79 . 1 556 57 58 ILE HG12 H 1.82 . 1 557 57 58 ILE HG13 H 1.82 . 1 558 57 58 ILE HG2 H 1.01 . 1 559 57 58 ILE HD1 H 0.80 . 1 560 57 58 ILE CA C 64.80 . 1 561 57 58 ILE CB C 38.19 . 1 562 57 58 ILE CG1 C 29.17 . 1 563 57 58 ILE CG2 C 17.80 . 1 564 57 58 ILE CD1 C 13.93 . 1 565 57 58 ILE N N 120.96 . 1 566 58 59 MET H H 8.54 . 1 567 58 59 MET HA H 3.95 . 1 568 58 59 MET HB2 H 2.04 . 1 569 58 59 MET HB3 H 2.04 . 1 570 58 59 MET HG2 H 1.90 . 1 571 58 59 MET HG3 H 1.90 . 1 572 58 59 MET CA C 58.94 . 1 573 58 59 MET CB C 31.28 . 1 574 58 59 MET CE C 17.80 . 1 575 58 59 MET N N 119.81 . 1 576 59 60 LYS H H 7.55 . 1 577 59 60 LYS HA H 4 . 1 578 59 60 LYS HB2 H 2.47 . 1 579 59 60 LYS HB3 H 1.90 . 1 580 59 60 LYS HG2 H 1.49 . 1 581 59 60 LYS HG3 H 1.49 . 1 582 59 60 LYS HD2 H 2.15 . 1 583 59 60 LYS HD3 H 2.15 . 1 584 59 60 LYS HE2 H 3.02 . 1 585 59 60 LYS HE3 H 3.02 . 1 586 59 60 LYS CA C 58.94 . 1 587 59 60 LYS CB C 32.22 . 1 588 59 60 LYS CG C 25.10 . 1 589 59 60 LYS CD C 30.25 . 1 590 59 60 LYS CE C 42.00 . 1 591 59 60 LYS N N 116.65 . 1 592 60 61 GLU H H 7.56 . 1 593 60 61 GLU HA H 4.08 . 1 594 60 61 GLU HB2 H 2.04 . 1 595 60 61 GLU HB3 H 2.04 . 1 596 60 61 GLU HG2 H 2.35 . 1 597 60 61 GLU HG3 H 2.35 . 1 598 60 61 GLU CA C 58.70 . 1 599 60 61 GLU CB C 30.11 . 1 600 60 61 GLU CG C 36.20 . 1 601 60 61 GLU N N 117.58 . 1 602 61 62 LEU H H 8.21 . 1 603 61 62 LEU HA H 4.44 . 1 604 61 62 LEU HB2 H 1.82 . 1 605 61 62 LEU HB3 H 1.82 . 1 606 61 62 LEU HG H 2.15 . 1 607 61 62 LEU HD1 H 0.85 . 1 608 61 62 LEU HD2 H 0.85 . 1 609 61 62 LEU CA C 55.42 . 1 610 61 62 LEU CB C 44.05 . 1 611 61 62 LEU CG C 28.50 . 1 612 61 62 LEU CD1 C 26.80 . 1 613 61 62 LEU CD2 C 26.80 . 1 614 61 62 LEU N N 117.48 . 1 615 62 63 ASP H H 7.97 . 1 616 62 63 ASP HA H 4.65 . 1 617 62 63 ASP HB2 H 2.86 . 1 618 62 63 ASP HB3 H 2.42 . 1 619 62 63 ASP CA C 53.78 . 1 620 62 63 ASP CB C 39.02 . 1 621 62 63 ASP N N 117.56 . 1 622 63 64 GLU H H 8.38 . 1 623 63 64 GLU HA H 4.06 . 1 624 63 64 GLU HB2 H 2.47 . 1 625 63 64 GLU HB3 H 2.12 . 1 626 63 64 GLU HG2 H 2.39 . 1 627 63 64 GLU HG3 H 2.39 . 1 628 63 64 GLU CA C 58.70 . 1 629 63 64 GLU CB C 30.58 . 1 630 63 64 GLU CG C 36.09 . 1 631 63 64 GLU N N 130.11 . 1 632 64 65 ASN H H 8.03 . 1 633 64 65 ASN HA H 4.77 . 1 634 64 65 ASN HB2 H 2.94 . 1 635 64 65 ASN HB3 H 3.27 . 1 636 64 65 ASN CA C 52.14 . 1 637 64 65 ASN CB C 37.37 . 1 638 64 65 ASN N N 113.98 . 1 639 65 66 GLY H H 7.56 . 1 640 65 66 GLY HA2 H 3.84 . 1 641 65 66 GLY HA3 H 3.84 . 1 642 65 66 GLY CA C 47.69 . 1 643 65 66 GLY N N 109.79 . 1 644 66 67 ASP H H 8.13 . 1 645 66 67 ASP HA H 4.62 . 1 646 66 67 ASP HB2 H 2.20 . 1 647 66 67 ASP HB3 H 2.95 . 1 648 66 67 ASP CA C 53.50 . 1 649 66 67 ASP CB C 40.61 . 1 650 66 67 ASP N N 119.95 . 1 651 67 68 GLY H H 10.30 . 1 652 67 68 GLY HA2 H 3.46 . 1 653 67 68 GLY HA3 H 4.11 . 1 654 67 68 GLY CA C 45.81 . 1 655 67 68 GLY N N 113.96 . 1 656 68 69 GLU H H 7.76 . 1 657 68 69 GLU HA H 4.88 . 1 658 68 69 GLU HB2 H 1.55 . 1 659 68 69 GLU HB3 H 2.01 . 1 660 68 69 GLU HG2 H 2.15 . 1 661 68 69 GLU HG3 H 2.15 . 1 662 68 69 GLU CA C 54.62 . 1 663 68 69 GLU CB C 36.44 . 1 664 68 69 GLU CG C 37.61 . 1 665 68 69 GLU N N 117.75 . 1 666 69 70 VAL H H 9.33 . 1 667 69 70 VAL HA H 5.29 . 1 668 69 70 VAL HB H 2.20 . 1 669 69 70 VAL HG1 H 1.27 . 1 670 69 70 VAL HG2 H 1.07 . 1 671 69 70 VAL CA C 61.28 . 1 672 69 70 VAL CB C 34.09 . 1 673 69 70 VAL CG1 C 22.37 . 1 674 69 70 VAL CG2 C 23.37 . 1 675 69 70 VAL N N 125.62 . 1 676 70 71 ASP H H 9.12 . 1 677 70 71 ASP HA H 5.23 . 1 678 70 71 ASP HB2 H 2.69 . 1 679 70 71 ASP HB3 H 3.46 . 1 680 70 71 ASP CA C 52.84 . 1 681 70 71 ASP CB C 41.83 . 1 682 70 71 ASP N N 130.14 . 1 683 71 72 PHE H H 9.04 . 1 684 71 72 PHE HA H 3.95 . 1 685 71 72 PHE HB2 H 2.65 . 1 686 71 72 PHE HB3 H 2.65 . 1 687 71 72 PHE HD1 H 6.50 . 1 688 71 72 PHE HD2 H 6.50 . 1 689 71 72 PHE CA C 61.96 . 1 690 71 72 PHE CB C 39.22 . 1 691 71 72 PHE CD1 C 132.00 . 1 692 71 72 PHE CD2 C 132.00 . 1 693 71 72 PHE N N 119.34 . 1 694 72 73 GLN HA H 4.35 . 1 695 72 73 GLN HB2 H 2.10 . 1 696 72 73 GLN HB3 H 2.10 . 1 697 72 73 GLN HG2 H 2.95 . 1 698 72 73 GLN HG3 H 2.95 . 1 699 72 73 GLN CA C 58.35 . 1 700 72 73 GLN CB C 29.52 . 1 701 72 73 GLN CG C 35.97 . 1 702 73 74 GLU H H 8.14 . 1 703 73 74 GLU HA H 4.20 . 1 704 73 74 GLU HB2 H 2.10 . 1 705 73 74 GLU HB3 H 2.10 . 1 706 73 74 GLU HG2 H 2.30 . 1 707 73 74 GLU HG3 H 2.30 . 1 708 73 74 GLU CA C 58.70 . 1 709 73 74 GLU CB C 30.11 . 1 710 73 74 GLU CG C 36.79 . 1 711 73 74 GLU N N 116.63 . 1 712 74 75 PHE H H 8.55 . 1 713 74 75 PHE HA H 4.06 . 1 714 74 75 PHE HB2 H 3.08 . 1 715 74 75 PHE HB3 H 3.08 . 1 716 74 75 PHE CA C 60.35 . 1 717 74 75 PHE CB C 37.95 . 1 718 74 75 PHE N N 120.49 . 1 719 75 76 VAL H H 8.43 . 1 720 75 76 VAL HA H 3.10 . 1 721 75 76 VAL HB H 1.35 . 1 722 75 76 VAL HG1 H 1.08 . 1 723 75 76 VAL HG2 H 1.08 . 1 724 75 76 VAL CA C 66.63 . 1 725 75 76 VAL CB C 26.56 . 1 726 75 76 VAL CG1 C 23.96 . 1 727 75 76 VAL CG2 C 21.56 . 1 728 75 76 VAL N N 118.86 . 1 729 76 77 VAL H H 7.04 . 1 730 76 77 VAL HA H 3.44 . 1 731 76 77 VAL HB H 2.22 . 1 732 76 77 VAL HG1 H 1.05 . 1 733 76 77 VAL HG2 H 0.85 . 1 734 76 77 VAL CA C 67.09 . 1 735 76 77 VAL CB C 31.28 . 1 736 76 77 VAL CG1 C 22.72 . 1 737 76 77 VAL CG2 C 20.85 . 1 738 76 77 VAL N N 120.30 . 1 739 77 78 LEU H H 6.90 . 1 740 77 78 LEU HA H 4.05 . 1 741 77 78 LEU HB2 H 1.80 . 1 742 77 78 LEU HB3 H 2.10 . 1 743 77 78 LEU HG H 0.79 . 1 744 77 78 LEU HD1 H 0.85 . 1 745 77 78 LEU HD2 H 0.79 . 1 746 77 78 LEU CA C 57.77 . 1 747 77 78 LEU CB C 40.66 . 1 748 77 78 LEU CG C 25.30 . 1 749 77 78 LEU CD1 C 22.96 . 1 750 77 78 LEU CD2 C 25.30 . 1 751 77 78 LEU N N 120.94 . 1 752 78 79 VAL H H 7.24 . 1 753 78 79 VAL HA H 3.10 . 1 754 78 79 VAL HB H 1.65 . 1 755 78 79 VAL HG1 H 0.29 . 1 756 78 79 VAL HG2 H 0.72 . 1 757 78 79 VAL CA C 66.67 . 1 758 78 79 VAL CB C 31.51 . 1 759 78 79 VAL CG1 C 23.10 . 1 760 78 79 VAL CG2 C 22.72 . 1 761 78 79 VAL N N 117.31 . 1 762 79 80 ALA H H 8.86 . 1 763 79 80 ALA HA H 3.67 . 1 764 79 80 ALA HB H 1.29 . 1 765 79 80 ALA CA C 56.28 . 1 766 79 80 ALA CB C 17.68 . 1 767 79 80 ALA N N 125.40 . 1 768 80 81 ALA H H 8.33 . 1 769 80 81 ALA HA H 3.78 . 1 770 80 81 ALA HB H 1.29 . 1 771 80 81 ALA CA C 56.07 . 1 772 80 81 ALA CB C 17.68 . 1 773 80 81 ALA N N 118.88 . 1 774 81 82 LEU HA H 4.25 . 1 775 81 82 LEU HB2 H 2.72 . 1 776 81 82 LEU HB3 H 2.72 . 1 777 81 82 LEU CA C 60.30 . 1 778 81 82 LEU CB C 40.89 . 1 779 82 83 THR H H 8.26 . 1 780 82 83 THR HA H 4.10 . 1 781 82 83 THR HB H 4.25 . 1 782 82 83 THR HG2 H 1.27 . 1 783 82 83 THR CA C 66.60 . 1 784 82 83 THR CB C 60.30 . 1 785 82 83 THR CG2 C 21.83 . 1 786 82 83 THR N N 116.69 . 1 787 83 84 VAL H H 8.43 . 1 788 83 84 VAL HA H 3.98 . 1 789 83 84 VAL HB H 2.15 . 1 790 83 84 VAL HG1 H 1.17 . 1 791 83 84 VAL HG2 H 1.17 . 1 792 83 84 VAL CA C 67.59 . 1 793 83 84 VAL CB C 31.94 . 1 794 83 84 VAL CG1 C 21.44 . 1 795 83 84 VAL CG2 C 23.90 . 1 796 83 84 VAL N N 118.90 . 1 797 84 85 ALA H H 7.84 . 1 798 84 85 ALA HA H 4.12 . 1 799 84 85 ALA HB H 1.52 . 1 800 84 85 ALA CA C 55.43 . 1 801 84 85 ALA CB C 17.68 . 1 802 84 85 ALA N N 122.78 . 1 803 85 86 CYS H H 8.21 . 1 804 85 86 CYS HA H 4.19 . 1 805 85 86 CYS HB2 H 3.10 . 1 806 85 86 CYS HB3 H 3.10 . 1 807 85 86 CYS CA C 62.41 . 1 808 85 86 CYS CB C 26.78 . 1 809 85 86 CYS N N 117.48 . 1 810 86 87 ASN H H 8.13 . 1 811 86 87 ASN HA H 4.38 . 1 812 86 87 ASN HB2 H 2.47 . 1 813 86 87 ASN HB3 H 3.16 . 1 814 86 87 ASN CA C 56.83 . 1 815 86 87 ASN CB C 40.42 . 1 816 86 87 ASN N N 119.95 . 1 817 87 88 ASN H H 8.21 . 1 818 87 88 ASN HA H 4.53 . 1 819 87 88 ASN HB2 H 2.77 . 1 820 87 88 ASN HB3 H 2.77 . 1 821 87 88 ASN CA C 55.19 . 1 822 87 88 ASN CB C 38.08 . 1 823 87 88 ASN N N 118.25 . 1 824 88 89 PHE H H 7.96 . 1 825 88 89 PHE HA H 4.36 . 1 826 88 89 PHE HB2 H 2.94 . 1 827 88 89 PHE HB3 H 2.94 . 1 828 88 89 PHE CA C 59.64 . 1 829 88 89 PHE CB C 39.25 . 1 830 88 89 PHE N N 120.13 . 1 831 89 90 PHE H H 7.96 . 1 832 89 90 PHE HA H 4.36 . 1 833 89 90 PHE HB2 H 2.94 . 1 834 89 90 PHE HB3 H 2.94 . 1 835 89 90 PHE CA C 59.64 . 1 836 89 90 PHE CB C 39.25 . 1 837 89 90 PHE N N 119.44 . 1 838 90 91 TRP H H 7.63 . 1 839 90 91 TRP HA H 4.42 . 1 840 90 91 TRP HB2 H 3.27 . 1 841 90 91 TRP HB3 H 3.27 . 1 842 90 91 TRP CA C 57.72 . 1 843 90 91 TRP CB C 29.59 . 1 844 90 91 TRP N N 119.57 . 1 845 91 92 GLU H H 7.86 . 1 846 91 92 GLU HA H 4.13 . 1 847 91 92 GLU HB2 H 1.93 . 1 848 91 92 GLU HB3 H 1.93 . 1 849 91 92 GLU HG2 H 2.45 . 1 850 91 92 GLU HG3 H 2.45 . 1 851 91 92 GLU CA C 57.02 . 1 852 91 92 GLU CB C 30.11 . 1 853 91 92 GLU CG C 35.09 . 1 854 91 92 GLU N N 121.18 . 1 855 92 93 ASN H H 7.93 . 1 856 92 93 ASN HA H 4.70 . 1 857 92 93 ASN HB2 H 3.05 . 1 858 92 93 ASN HB3 H 3.05 . 1 859 92 93 ASN CA C 54.50 . 1 860 92 93 ASN CB C 39.44 . 1 861 92 93 ASN N N 119.44 . 1 862 93 94 SER H H 7.65 . 1 863 93 94 SER HA H 3.78 . 1 864 93 94 SER HB2 H 4.10 . 1 865 93 94 SER HB3 H 4.10 . 1 866 93 94 SER CA C 64.80 . 1 867 93 94 SER CB C 59.20 . 1 868 93 94 SER N N 122.10 . 1 stop_ save_