data_6705 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; human beta-parvalbumin ; _BMRB_accession_number 6705 _BMRB_flat_file_name bmr6705.str _Entry_type original _Submission_date 2005-06-22 _Accession_date 2005-06-22 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details '1H, 13C, 15N NMR chemical shifts' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Babini Elena . . 2 Felli Isabella C. . 3 Lelli Moreno . . 4 Luchinat Claudio . . 5 Pierattelli Roberta . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 644 "13C chemical shifts" 524 "15N chemical shifts" 121 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-11-07 original author . stop_ _Original_release_date 2005-11-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone and Side-chains 1H, 13C and 15N NMR Assignment of Human beta-parvalbumin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16258835 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Babini Elena . . 2 Felli Isabella C. . 3 Lelli Moreno . . 4 Luchinat Claudio . . 5 Pierattelli Roberta . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 33 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 137 _Page_last 137 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name beta-parvalbumin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label beta-parvalbumin $beta-parvalbumin 'CALCIUM (II) ION, I' $CA 'CALCIUM (II) ION, II' $CA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_beta-parvalbumin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common beta-parvalbumin _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 109 _Mol_residue_sequence ; MSITDVLSADDIAAALQECR DPDTFEPQKFFQTSGLSKMS ANQVKDVFRFIDNDQSGYLD EEELKFFLQKFESGARELTE SETKSLMAAADNDGDGKIGA EEFQEMVHS ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 ILE 4 THR 5 ASP 6 VAL 7 LEU 8 SER 9 ALA 10 ASP 11 ASP 12 ILE 13 ALA 14 ALA 15 ALA 16 LEU 17 GLN 18 GLU 19 CYS 20 ARG 21 ASP 22 PRO 23 ASP 24 THR 25 PHE 26 GLU 27 PRO 28 GLN 29 LYS 30 PHE 31 PHE 32 GLN 33 THR 34 SER 35 GLY 36 LEU 37 SER 38 LYS 39 MET 40 SER 41 ALA 42 ASN 43 GLN 44 VAL 45 LYS 46 ASP 47 VAL 48 PHE 49 ARG 50 PHE 51 ILE 52 ASP 53 ASN 54 ASP 55 GLN 56 SER 57 GLY 58 TYR 59 LEU 60 ASP 61 GLU 62 GLU 63 GLU 64 LEU 65 LYS 66 PHE 67 PHE 68 LEU 69 GLN 70 LYS 71 PHE 72 GLU 73 SER 74 GLY 75 ALA 76 ARG 77 GLU 78 LEU 79 THR 80 GLU 81 SER 82 GLU 83 THR 84 LYS 85 SER 86 LEU 87 MET 88 ALA 89 ALA 90 ALA 91 ASP 92 ASN 93 ASP 94 GLY 95 ASP 96 GLY 97 LYS 98 ILE 99 GLY 100 ALA 101 GLU 102 GLU 103 PHE 104 GLN 105 GLU 106 MET 107 VAL 108 HIS 109 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-25 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 PDB 1TTX "Solution Stucture Of Human Beta Parvalbumin (Oncomodulin) Refined With A Paramagnetism Based Strategy" 100.00 109 100.00 100.00 9.94e-72 DBJ BAI46970 "oncomodulin 2 [synthetic construct]" 100.00 109 98.17 100.00 4.63e-70 GB AAA02869 "oncomodulin [Homo sapiens]" 100.00 109 99.08 100.00 7.01e-71 GB AAB61901 "CBP-15 [Cavia porcellus]" 100.00 109 97.25 100.00 2.02e-69 GB AAH69468 "Oncomodulin [Homo sapiens]" 100.00 109 100.00 100.00 9.94e-72 GB AAH69512 "Oncomodulin [Homo sapiens]" 100.00 109 100.00 100.00 9.94e-72 GB AAH69550 "Oncomodulin [Homo sapiens]" 100.00 109 100.00 100.00 9.94e-72 REF NP_001091091 "oncomodulin-1 [Homo sapiens]" 100.00 109 100.00 100.00 9.94e-72 REF NP_001166459 "oncomodulin [Cavia porcellus]" 100.00 109 97.25 100.00 2.02e-69 REF NP_006179 "putative oncomodulin-2 [Homo sapiens]" 100.00 109 98.17 100.00 4.63e-70 REF XP_001085597 "PREDICTED: putative oncomodulin-2 [Macaca mulatta]" 100.00 109 98.17 100.00 4.63e-70 REF XP_001118022 "PREDICTED: putative oncomodulin-2, partial [Macaca mulatta]" 92.66 101 97.03 100.00 8.55e-63 SP O35508 "RecName: Full=Oncomodulin; Short=OM; AltName: Full=CBP-15; AltName: Full=Parvalbumin beta [Cavia porcellus]" 100.00 109 97.25 100.00 2.02e-69 SP P0CE71 "RecName: Full=Putative oncomodulin-2 [Homo sapiens]" 100.00 109 98.17 100.00 4.63e-70 SP P0CE72 "RecName: Full=Oncomodulin-1; Short=OM; AltName: Full=Parvalbumin beta [Homo sapiens]" 100.00 109 100.00 100.00 9.94e-72 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jun 15 15:31:50 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 $beta-parvalbumin 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 $beta-parvalbumin '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 $beta-parvalbumin 2.5 mM '[U-13C; U-15N]' $CA 5.0 mM . NaCl 0.1 M . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_700_MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label $sample_1 save_ save_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _Sample_label $sample_1 save_ save_[1H-1H]_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '[1H-1H] NOESY' _Sample_label $sample_1 save_ save_[1H-1H]_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '[1H-1H] TOCSY' _Sample_label $sample_1 save_ save_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_CBCANH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label $sample_1 save_ save_CC(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name CC(CO)NH _Sample_label $sample_1 save_ save_13C_(H)CCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '13C (H)CCH-TOCSY' _Sample_label $sample_1 save_ save_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HN(CA)CO_10 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label $sample_1 save_ save_HNHA_11 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label $sample_1 save_ save_1H-13C-HSQC-NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-13C-HSQC-NOESY _Sample_label $sample_1 save_ save_1H-15N-HSQC-NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-15N-HSQC-NOESY _Sample_label $sample_1 save_ save_2D_TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_HBCBCGCDHD_15 _Saveframe_category NMR_applied_experiment _Experiment_name HBCBCGCDHD _Sample_label $sample_1 save_ save_HBCBCGCDCEHE_16 _Saveframe_category NMR_applied_experiment _Experiment_name HBCBCGCDCEHE _Sample_label $sample_1 save_ save_CACO-IPAP_17 _Saveframe_category NMR_applied_experiment _Experiment_name CACO-IPAP _Sample_label $sample_1 save_ save_CBCACO-IPAP_18 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACO-IPAP _Sample_label $sample_1 save_ save_13C-TOCSY-DIPAP_19 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-TOCSY-DIPAP _Sample_label $sample_1 save_ save_CON-IPAP_20 _Saveframe_category NMR_applied_experiment _Experiment_name CON-IPAP _Sample_label $sample_1 save_ save_CANCO_21 _Saveframe_category NMR_applied_experiment _Experiment_name CANCO _Sample_label $sample_1 save_ save_sel-CANCO_22 _Saveframe_category NMR_applied_experiment _Experiment_name sel-CANCO _Sample_label $sample_1 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 . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.2 0.01 M pH 6.5 0.1 pH temperature 298 0.01 K stop_ save_ save_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.2 0.01 M pH 6.5 0.1 pH temperature 283 0.01 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl carbons' ppm 0.0 external indirect . . . 1.0 $entry_citation $entry_citation TMS H 1 'methyl protons' ppm 0.0 external indirect . . . 1.0 $entry_citation $entry_citation 'liquid NH3' N 15 nitrogen ppm 0.0 external indirect . . . 1.0 $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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name beta-parvalbumin _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 3.875 . . 2 1 1 MET HB2 H 2.19 . . 3 1 1 MET HB3 H 2.36 . . 4 1 1 MET HG2 H 2.197 . . 5 1 1 MET HG3 H 2.197 . . 6 1 1 MET HE H 1.888 . . 7 1 1 MET C C 174.84 . . 8 1 1 MET CA C 57.679 . . 9 1 1 MET CB C 36.993 . . 10 1 1 MET CG C 34.779 . . 11 1 1 MET CE C 20.995 . . 12 2 2 SER H H 8.831 . . 13 2 2 SER HA H 4.403 . . 14 2 2 SER HB2 H 3.539 . . 15 2 2 SER HB3 H 3.539 . . 16 2 2 SER C C 177.97 . . 17 2 2 SER CA C 59.252 . . 18 2 2 SER CB C 67.289 . . 19 2 2 SER N N 119.66 . . 20 3 3 ILE H H 8.496 . . 21 3 3 ILE HA H 3.499 . . 22 3 3 ILE HB H 1.159 . . 23 3 3 ILE HG12 H 1.097 . . 24 3 3 ILE HG13 H 0.841 . . 25 3 3 ILE HG2 H 0.839 . . 26 3 3 ILE HD1 H 0.181 . . 27 3 3 ILE C C 179.13 . . 28 3 3 ILE CA C 65.522 . . 29 3 3 ILE CB C 40.371 . . 30 3 3 ILE CG1 C 31.985 . . 31 3 3 ILE CG2 C 20.942 . . 32 3 3 ILE CD1 C 16.025 . . 33 3 3 ILE N N 125.5 . . 34 4 4 THR H H 7.226 . . 35 4 4 THR HA H 4.59 . . 36 4 4 THR HB H 4.395 . . 37 4 4 THR HG2 H 1.044 . . 38 4 4 THR C C 177.51 . . 39 4 4 THR CA C 64.965 . . 40 4 4 THR CB C 70.175 . . 41 4 4 THR CG2 C 24.907 . . 42 4 4 THR N N 109.81 . . 43 5 5 ASP H H 7.677 . . 44 5 5 ASP HA H 4.51 . . 45 5 5 ASP HB2 H 2.724 . . 46 5 5 ASP HB3 H 2.661 . . 47 5 5 ASP C C 178.99 . . 48 5 5 ASP CA C 58.311 . . 49 5 5 ASP CB C 43.628 . . 50 5 5 ASP CG C 182.72 . . 51 5 5 ASP N N 119.44 . . 52 6 6 VAL H H 7.349 . . 53 6 6 VAL HA H 4.022 . . 54 6 6 VAL HB H 1.919 . . 55 6 6 VAL HG1 H 0.802 . . 56 6 6 VAL HG2 H 0.796 . . 57 6 6 VAL C C 177.24 . . 58 6 6 VAL CA C 65.591 . . 59 6 6 VAL CB C 36.441 . . 60 6 6 VAL CG1 C 24.284 . . 61 6 6 VAL CG2 C 23.111 . . 62 6 6 VAL N N 116.33 . . 63 7 7 LEU H H 7.649 . . 64 7 7 LEU HA H 4.432 . . 65 7 7 LEU HB2 H 1.434 . . 66 7 7 LEU HB3 H 1.51 . . 67 7 7 LEU HG H 1.512 . . 68 7 7 LEU HD1 H 0.887 . . 69 7 7 LEU HD2 H 0.887 . . 70 7 7 LEU C C 177.92 . . 71 7 7 LEU CA C 55.375 . . 72 7 7 LEU CB C 46.491 . . 73 7 7 LEU CG C 29.645 . . 74 7 7 LEU CD1 C 28.255 . . 75 7 7 LEU CD2 C 24.926 . . 76 7 7 LEU N N 118.93 . . 77 8 8 SER H H 8.377 . . 78 8 8 SER HA H 4.417 . . 79 8 8 SER HB2 H 3.896 . . 80 8 8 SER HB3 H 3.775 . . 81 8 8 SER C C 179.26 . . 82 8 8 SER CA C 59.051 . . 83 8 8 SER CB C 66.126 . . 84 8 8 SER N N 113.59 . . 85 9 9 ALA H H 9.122 . . 86 9 9 ALA HA H 3.841 . . 87 9 9 ALA HB H 1.35 . . 88 9 9 ALA C C 182.57 . . 89 9 9 ALA CA C 57.857 . . 90 9 9 ALA CB C 20.825 . . 91 9 9 ALA N N 131.06 . . 92 10 10 ASP H H 8.112 . . 93 10 10 ASP HA H 4.276 . . 94 10 10 ASP HB2 H 2.283 . . 95 10 10 ASP HB3 H 2.283 . . 96 10 10 ASP C C 181.16 . . 97 10 10 ASP CA C 60.113 . . 98 10 10 ASP CB C 42.601 . . 99 10 10 ASP CG C 180.88 . . 100 10 10 ASP N N 117.68 . . 101 11 11 ASP H H 7.139 . . 102 11 11 ASP HA H 4.248 . . 103 11 11 ASP HB2 H 2.498 . . 104 11 11 ASP HB3 H 2.514 . . 105 11 11 ASP C C 181 . . 106 11 11 ASP CA C 59.481 . . 107 11 11 ASP CB C 42.63 . . 108 11 11 ASP CG C 181.68 . . 109 11 11 ASP N N 123.31 . . 110 12 12 ILE H H 7.96 . . 111 12 12 ILE HA H 3.025 . . 112 12 12 ILE HB H 1.765 . . 113 12 12 ILE HG12 H 0.742 . . 114 12 12 ILE HG13 H 0.714 . . 115 12 12 ILE HG2 H 0.718 . . 116 12 12 ILE HD1 H 0.796 . . 117 12 12 ILE C C 179.54 . . 118 12 12 ILE CA C 68.6 . . 119 12 12 ILE CB C 40.972 . . 120 12 12 ILE CG1 C 32.169 . . 121 12 12 ILE CG2 C 20.882 . . 122 12 12 ILE CD1 C 16.96 . . 123 12 12 ILE N N 120.26 . . 124 13 13 ALA H H 7.9 . . 125 13 13 ALA HA H 3.868 . . 126 13 13 ALA HB H 1.341 . . 127 13 13 ALA C C 183.36 . . 128 13 13 ALA CA C 57.74 . . 129 13 13 ALA CB C 20.217 . . 130 13 13 ALA N N 120.42 . . 131 14 14 ALA H H 7.577 . . 132 14 14 ALA HA H 3.879 . . 133 14 14 ALA HB H 1.275 . . 134 14 14 ALA C C 182.56 . . 135 14 14 ALA CA C 57.3 . . 136 14 14 ALA CB C 20.417 . . 137 14 14 ALA N N 120.88 . . 138 15 15 ALA H H 8 . . 139 15 15 ALA HA H 3.727 . . 140 15 15 ALA HB H 0.718 . . 141 15 15 ALA C C 182.99 . . 142 15 15 ALA CA C 56.858 . . 143 15 15 ALA CB C 20.675 . . 144 15 15 ALA N N 123.23 . . 145 16 16 LEU H H 8.363 . . 146 16 16 LEU HA H 4.034 . . 147 16 16 LEU HB2 H 1.793 . . 148 16 16 LEU HB3 H 1.323 . . 149 16 16 LEU HG H 1.005 . . 150 16 16 LEU HD1 H 0.903 . . 151 16 16 LEU HD2 H 0.903 . . 152 16 16 LEU C C 183.08 . . 153 16 16 LEU CA C 59.229 . . 154 16 16 LEU CB C 43.589 . . 155 16 16 LEU CG C 28.616 . . 156 16 16 LEU CD1 C 27.522 . . 157 16 16 LEU CD2 C 23.939 . . 158 16 16 LEU N N 118.66 . . 159 17 17 GLN H H 8.1 . . 160 17 17 GLN HA H 3.898 . . 161 17 17 GLN HB2 H 1.718 . . 162 17 17 GLN HB3 H 1.718 . . 163 17 17 GLN HG2 H 2.272 . . 164 17 17 GLN HG3 H 2.272 . . 165 17 17 GLN HE21 H 6.669 . . 166 17 17 GLN HE22 H 7.332 . . 167 17 17 GLN C C 181.14 . . 168 17 17 GLN CA C 61.054 . . 169 17 17 GLN CB C 30.37 . . 170 17 17 GLN CG C 35.894 . . 171 17 17 GLN CD C 182.41 . . 172 17 17 GLN N N 120.96 . . 173 17 17 GLN NE2 N 111.65 . . 174 18 18 GLU H H 7.31 . . 175 18 18 GLU HA H 4.04 . . 176 18 18 GLU HB2 H 1.909 . . 177 18 18 GLU HB3 H 2.071 . . 178 18 18 GLU HG2 H 2.16 . . 179 18 18 GLU HG3 H 2.16 . . 180 18 18 GLU C C 179.18 . . 181 18 18 GLU CA C 60.277 . . 182 18 18 GLU CB C 32.595 . . 183 18 18 GLU CG C 38.631 . . 184 18 18 GLU CD C 185.19 . . 185 18 18 GLU N N 115.9 . . 186 19 19 CYS H H 7.229 . . 187 19 19 CYS HA H 5.517 . . 188 19 19 CYS HB2 H 3.051 . . 189 19 19 CYS HB3 H 2.668 . . 190 19 19 CYS C C 176.88 . . 191 19 19 CYS CA C 57.167 . . 192 19 19 CYS CB C 30.212 . . 193 19 19 CYS N N 112.32 . . 194 20 20 ARG H H 6.901 . . 195 20 20 ARG HA H 3.979 . . 196 20 20 ARG HB2 H 1.663 . . 197 20 20 ARG HB3 H 1.853 . . 198 20 20 ARG HG2 H 1.559 . . 199 20 20 ARG HG3 H 1.559 . . 200 20 20 ARG HD2 H 3.06 . . 201 20 20 ARG HD3 H 3.06 . . 202 20 20 ARG C C 179.88 . . 203 20 20 ARG CA C 61.76 . . 204 20 20 ARG CB C 32.73 . . 205 20 20 ARG CG C 28.633 . . 206 20 20 ARG CD C 45.72 . . 207 20 20 ARG N N 123.85 . . 208 21 21 ASP H H 8.172 . . 209 21 21 ASP HA H 4.789 . . 210 21 21 ASP HB2 H 2.341 . . 211 21 21 ASP HB3 H 2.407 . . 212 21 21 ASP C C 176.56 . . 213 21 21 ASP CA C 55.111 . . 214 21 21 ASP CB C 41.681 . . 215 21 21 ASP CG C 181.59 . . 216 21 21 ASP N N 118.45 . . 217 22 22 PRO HA H 3.768 . . 218 22 22 PRO HB2 H 1.615 . . 219 22 22 PRO HB3 H 2.143 . . 220 22 22 PRO HG2 H 2.04 . . 221 22 22 PRO HG3 H 1.854 . . 222 22 22 PRO HD2 H 3.495 . . 223 22 22 PRO HD3 H 3.792 . . 224 22 22 PRO C C 177.79 . . 225 22 22 PRO CA C 66.53 . . 226 22 22 PRO CB C 34.067 . . 227 22 22 PRO CG C 30.249 . . 228 22 22 PRO CD C 52.803 . . 229 22 22 PRO N N 136.45 . . 230 23 23 ASP H H 7.107 . . 231 23 23 ASP HA H 4.301 . . 232 23 23 ASP HB2 H 2.823 . . 233 23 23 ASP HB3 H 2.777 . . 234 23 23 ASP C C 178.38 . . 235 23 23 ASP CA C 60.762 . . 236 23 23 ASP CB C 40.602 . . 237 23 23 ASP CG C 183.92 . . 238 23 23 ASP N N 114.49 . . 239 24 24 THR H H 7.093 . . 240 24 24 THR HA H 4.416 . . 241 24 24 THR HB H 4.309 . . 242 24 24 THR HG2 H 0.914 . . 243 24 24 THR C C 178.29 . . 244 24 24 THR CA C 64.516 . . 245 24 24 THR CB C 73.128 . . 246 24 24 THR CG2 C 23.862 . . 247 24 24 THR N N 104.2 . . 248 25 25 PHE H H 8.874 . . 249 25 25 PHE HA H 4.191 . . 250 25 25 PHE HB2 H 2.673 . . 251 25 25 PHE HB3 H 2.72 . . 252 25 25 PHE HD1 H 6.985 . . 253 25 25 PHE HD2 H 6.985 . . 254 25 25 PHE HE1 H 6.307 . . 255 25 25 PHE HE2 H 6.307 . . 256 25 25 PHE HZ H 6.047 . . 257 25 25 PHE C C 176.66 . . 258 25 25 PHE CA C 61.76 . . 259 25 25 PHE CB C 41.868 . . 260 25 25 PHE CG C 138.41 . . 261 25 25 PHE CD1 C 132.1 . . 262 25 25 PHE CD2 C 132.1 . . 263 25 25 PHE CE1 C 130.55 . . 264 25 25 PHE CE2 C 130.55 . . 265 25 25 PHE CZ C 127.64 . . 266 25 25 PHE N N 124.26 . . 267 26 26 GLU H H 7.724 . . 268 26 26 GLU HA H 4.333 . . 269 26 26 GLU HB2 H 1.485 . . 270 26 26 GLU HB3 H 1.757 . . 271 26 26 GLU HG2 H 1.902 . . 272 26 26 GLU HG3 H 1.952 . . 273 26 26 GLU C C 176.02 . . 274 26 26 GLU CA C 54.87 . . 275 26 26 GLU CB C 34.526 . . 276 26 26 GLU CG C 38.612 . . 277 26 26 GLU CD C 186 . . 278 26 26 GLU N N 130.06 . . 279 27 27 PRO HA H 2.779 . . 280 27 27 PRO HB2 H 2.06 . . 281 27 27 PRO HB3 H 2.06 . . 282 27 27 PRO HG2 H 1.502 . . 283 27 27 PRO HG3 H 1.785 . . 284 27 27 PRO HD2 H 3.105 . . 285 27 27 PRO HD3 H 3.559 . . 286 27 27 PRO C C 177.73 . . 287 27 27 PRO CA C 67.969 . . 288 27 27 PRO CB C 34.181 . . 289 27 27 PRO CG C 29.16 . . 290 27 27 PRO CD C 52.793 . . 291 27 27 PRO N N 139.9 . . 292 28 28 GLN H H 8.264 . . 293 28 28 GLN HA H 3.707 . . 294 28 28 GLN HB2 H 1.779 . . 295 28 28 GLN HB3 H 1.779 . . 296 28 28 GLN HG2 H 2.195 . . 297 28 28 GLN HG3 H 2.27 . . 298 28 28 GLN HE21 H 6.719 . . 299 28 28 GLN HE22 H 7.568 . . 300 28 28 GLN C C 181.14 . . 301 28 28 GLN CA C 62.059 . . 302 28 28 GLN CB C 29.982 . . 303 28 28 GLN CG C 36.458 . . 304 28 28 GLN CD C 182.77 . . 305 28 28 GLN N N 113.58 . . 306 28 28 GLN NE2 N 112.75 . . 307 29 29 LYS H H 6.768 . . 308 29 29 LYS HA H 3.78 . . 309 29 29 LYS HB2 H 1.557 . . 310 29 29 LYS HB3 H 1.631 . . 311 29 29 LYS HG2 H 1.215 . . 312 29 29 LYS HG3 H 1.215 . . 313 29 29 LYS HD2 H 1.414 . . 314 29 29 LYS HD3 H 1.414 . . 315 29 29 LYS HE2 H 2.844 . . 316 29 29 LYS HE3 H 2.702 . . 317 29 29 LYS C C 179.82 . . 318 29 29 LYS CA C 61.279 . . 319 29 29 LYS CB C 34.811 . . 320 29 29 LYS CG C 26.887 . . 321 29 29 LYS CD C 31.673 . . 322 29 29 LYS CE C 44.15 . . 323 29 29 LYS N N 118.66 . . 324 30 30 PHE H H 7.576 . . 325 30 30 PHE HA H 4.102 . . 326 30 30 PHE HB2 H 2.308 . . 327 30 30 PHE HB3 H 2.308 . . 328 30 30 PHE HD1 H 6.788 . . 329 30 30 PHE HD2 H 6.788 . . 330 30 30 PHE HE1 H 6.4 . . 331 30 30 PHE HE2 H 6.4 . . 332 30 30 PHE HZ H 5.589 . . 333 30 30 PHE C C 182.93 . . 334 30 30 PHE CA C 64.203 . . 335 30 30 PHE CB C 42.413 . . 336 30 30 PHE CG C 139.25 . . 337 30 30 PHE CD1 C 130.57 . . 338 30 30 PHE CD2 C 130.57 . . 339 30 30 PHE CE1 C 131.38 . . 340 30 30 PHE CE2 C 131.38 . . 341 30 30 PHE CZ C 128.62 . . 342 30 30 PHE N N 119.18 . . 343 31 31 PHE H H 8.756 . . 344 31 31 PHE HA H 4.203 . . 345 31 31 PHE HB2 H 3.118 . . 346 31 31 PHE HB3 H 3.118 . . 347 31 31 PHE HD1 H 7.152 . . 348 31 31 PHE HD2 H 7.152 . . 349 31 31 PHE HE1 H 7.077 . . 350 31 31 PHE HE2 H 7.077 . . 351 31 31 PHE HZ H 6.836 . . 352 31 31 PHE C C 179.48 . . 353 31 31 PHE CA C 61.631 . . 354 31 31 PHE CB C 39.134 . . 355 31 31 PHE CG C 139 . . 356 31 31 PHE CD1 C 132.27 . . 357 31 31 PHE CD2 C 132.27 . . 358 31 31 PHE CE1 C 130.63 . . 359 31 31 PHE CE2 C 130.63 . . 360 31 31 PHE CZ C 128.81 . . 361 31 31 PHE N N 119.83 . . 362 32 32 GLN H H 7.717 . . 363 32 32 GLN HA H 4.154 . . 364 32 32 GLN HB2 H 2.067 . . 365 32 32 GLN HB3 H 2.018 . . 366 32 32 GLN HG2 H 2.247 . . 367 32 32 GLN HG3 H 2.304 . . 368 32 32 GLN HE21 H 6.631 . . 369 32 32 GLN HE22 H 7.411 . . 370 32 32 GLN C C 181.77 . . 371 32 32 GLN CA C 60.771 . . 372 32 32 GLN CB C 30.814 . . 373 32 32 GLN CG C 36.117 . . 374 32 32 GLN CD C 182.69 . . 375 32 32 GLN N N 119.26 . . 376 32 32 GLN NE2 N 111.89 . . 377 33 33 THR H H 9.155 . . 378 33 33 THR HA H 3.53 . . 379 33 33 THR HB H 3.557 . . 380 33 33 THR HG2 H 0.702 . . 381 33 33 THR C C 178.25 . . 382 33 33 THR CA C 68.638 . . 383 33 33 THR CB C 70.286 . . 384 33 33 THR CG2 C 25.315 . . 385 33 33 THR N N 119.98 . . 386 34 34 SER H H 7.809 . . 387 34 34 SER HA H 3.266 . . 388 34 34 SER HB2 H 3.299 . . 389 34 34 SER HB3 H 2.59 . . 390 34 34 SER C C 175.74 . . 391 34 34 SER CA C 63.512 . . 392 34 34 SER CB C 65.87 . . 393 34 34 SER N N 110.33 . . 394 35 35 GLY H H 6.877 . . 395 35 35 GLY HA2 H 4.241 . . 396 35 35 GLY HA3 H 3.708 . . 397 35 35 GLY C C 178.03 . . 398 35 35 GLY CA C 47.518 . . 399 35 35 GLY N N 106.38 . . 400 36 36 LEU H H 7.887 . . 401 36 36 LEU HA H 3.938 . . 402 36 36 LEU HB2 H 1.73 . . 403 36 36 LEU HB3 H 1.466 . . 404 36 36 LEU HG H 1.888 . . 405 36 36 LEU HD1 H 1.707 . . 406 36 36 LEU HD2 H 1.115 . . 407 36 36 LEU C C 180.5 . . 408 36 36 LEU CA C 60.797 . . 409 36 36 LEU CB C 45.243 . . 410 36 36 LEU CG C 30.334 . . 411 36 36 LEU CD1 C 28.347 . . 412 36 36 LEU CD2 C 28.224 . . 413 36 36 LEU N N 124.53 . . 414 37 37 SER H H 7.892 . . 415 37 37 SER HA H 3.873 . . 416 37 37 SER HB2 H 3.91 . . 417 37 37 SER HB3 H 3.566 . . 418 37 37 SER C C 177.16 . . 419 37 37 SER CA C 63.234 . . 420 37 37 SER CB C 65.787 . . 421 37 37 SER N N 109.24 . . 422 38 38 LYS H H 7.009 . . 423 38 38 LYS HA H 4.287 . . 424 38 38 LYS HB2 H 1.813 . . 425 38 38 LYS HB3 H 1.613 . . 426 38 38 LYS HG2 H 1.276 . . 427 38 38 LYS HG3 H 1.276 . . 428 38 38 LYS HD2 H 1.423 . . 429 38 38 LYS HD3 H 1.504 . . 430 38 38 LYS HE2 H 2.636 . . 431 38 38 LYS HE3 H 2.581 . . 432 38 38 LYS C C 179.41 . . 433 38 38 LYS CA C 58.004 . . 434 38 38 LYS CB C 35.394 . . 435 38 38 LYS CG C 27.26 . . 436 38 38 LYS CD C 31.54 . . 437 38 38 LYS CE C 44.373 . . 438 38 38 LYS N N 118.42 . . 439 39 39 MET H H 7.181 . . 440 39 39 MET HA H 4.363 . . 441 39 39 MET HB2 H 2.481 . . 442 39 39 MET HB3 H 2.611 . . 443 39 39 MET HG2 H 1.965 . . 444 39 39 MET HG3 H 2.036 . . 445 39 39 MET HE H 1.717 . . 446 39 39 MET C C 178.92 . . 447 39 39 MET CA C 57.968 . . 448 39 39 MET CB C 35.834 . . 449 39 39 MET CG C 35.738 . . 450 39 39 MET CE C 19.114 . . 451 39 39 MET N N 119.22 . . 452 40 40 SER H H 8.762 . . 453 40 40 SER HA H 4.325 . . 454 40 40 SER HB2 H 3.899 . . 455 40 40 SER HB3 H 4.178 . . 456 40 40 SER C C 177.33 . . 457 40 40 SER CA C 60.078 . . 458 40 40 SER CB C 67.389 . . 459 40 40 SER N N 117.69 . . 460 41 41 ALA H H 8.791 . . 461 41 41 ALA HA H 3.739 . . 462 41 41 ALA HB H 1.237 . . 463 41 41 ALA C C 182.62 . . 464 41 41 ALA CA C 58.038 . . 465 41 41 ALA CB C 20.144 . . 466 41 41 ALA N N 123.86 . . 467 42 42 ASN H H 8.432 . . 468 42 42 ASN HA H 4.187 . . 469 42 42 ASN HB2 H 2.648 . . 470 42 42 ASN HB3 H 2.534 . . 471 42 42 ASN HD21 H 6.856 . . 472 42 42 ASN HD22 H 7.525 . . 473 42 42 ASN C C 179.99 . . 474 42 42 ASN CA C 58.583 . . 475 42 42 ASN CB C 39.896 . . 476 42 42 ASN CG C 178.92 . . 477 42 42 ASN N N 115.17 . . 478 42 42 ASN ND2 N 113.26 . . 479 43 43 GLN H H 7.371 . . 480 43 43 GLN HA H 4.129 . . 481 43 43 GLN HB2 H 2.31 . . 482 43 43 GLN HB3 H 2.218 . . 483 43 43 GLN HG2 H 2.322 . . 484 43 43 GLN HG3 H 2.322 . . 485 43 43 GLN HE21 H 6.83 . . 486 43 43 GLN HE22 H 7.631 . . 487 43 43 GLN C C 181.07 . . 488 43 43 GLN CA C 61.276 . . 489 43 43 GLN CB C 31.756 . . 490 43 43 GLN CG C 37.538 . . 491 43 43 GLN CD C 182.48 . . 492 43 43 GLN N N 120.05 . . 493 43 43 GLN NE2 N 113.04 . . 494 44 44 VAL H H 8.305 . . 495 44 44 VAL HA H 3.358 . . 496 44 44 VAL HB H 1.977 . . 497 44 44 VAL HG1 H 0.752 . . 498 44 44 VAL HG2 H 0.79 . . 499 44 44 VAL C C 180.51 . . 500 44 44 VAL CA C 69.808 . . 501 44 44 VAL CB C 33.732 . . 502 44 44 VAL CG1 C 27.133 . . 503 44 44 VAL CG2 C 25.105 . . 504 44 44 VAL N N 119.88 . . 505 45 45 LYS H H 7.776 . . 506 45 45 LYS HA H 3.909 . . 507 45 45 LYS HB2 H 1.671 . . 508 45 45 LYS HB3 H 1.82 . . 509 45 45 LYS HG2 H 1.453 . . 510 45 45 LYS HG3 H 1.32 . . 511 45 45 LYS HD2 H 1.467 . . 512 45 45 LYS HD3 H 1.467 . . 513 45 45 LYS HE2 H 2.826 . . 514 45 45 LYS HE3 H 2.698 . . 515 45 45 LYS C C 180.86 . . 516 45 45 LYS CA C 62.073 . . 517 45 45 LYS CB C 34.447 . . 518 45 45 LYS CG C 27.897 . . 519 45 45 LYS CD C 31.276 . . 520 45 45 LYS CE C 44.311 . . 521 45 45 LYS N N 120 . . 522 46 46 ASP H H 7.403 . . 523 46 46 ASP HA H 4.147 . . 524 46 46 ASP HB2 H 2.939 . . 525 46 46 ASP HB3 H 2.939 . . 526 46 46 ASP C C 180.8 . . 527 46 46 ASP CA C 59.396 . . 528 46 46 ASP CB C 41.927 . . 529 46 46 ASP CG C 181.98 . . 530 46 46 ASP N N 119.92 . . 531 47 47 VAL H H 7.611 . . 532 47 47 VAL HA H 3.465 . . 533 47 47 VAL HB H 2.361 . . 534 47 47 VAL HG1 H 0.941 . . 535 47 47 VAL HG2 H 0.916 . . 536 47 47 VAL C C 179.66 . . 537 47 47 VAL CA C 69.434 . . 538 47 47 VAL CB C 33.543 . . 539 47 47 VAL CG1 C 25.92 . . 540 47 47 VAL CG2 C 23.691 . . 541 47 47 VAL N N 120.16 . . 542 48 48 PHE H H 8.431 . . 543 48 48 PHE HA H 2.969 . . 544 48 48 PHE HB2 H 2.655 . . 545 48 48 PHE HB3 H 3.27 . . 546 48 48 PHE HD1 H 6.37 . . 547 48 48 PHE HD2 H 6.37 . . 548 48 48 PHE HE1 H 6.681 . . 549 48 48 PHE HE2 H 6.681 . . 550 48 48 PHE HZ H 6.929 . . 551 48 48 PHE C C 178.84 . . 552 48 48 PHE CA C 64.549 . . 553 48 48 PHE CB C 41.003 . . 554 48 48 PHE CG C 137.83 . . 555 48 48 PHE CD1 C 131.2 . . 556 48 48 PHE CD2 C 131.2 . . 557 48 48 PHE CE1 C 132 . . 558 48 48 PHE CE2 C 132 . . 559 48 48 PHE CZ C 129.7 . . 560 48 48 PHE N N 120.7 . . 561 49 49 ARG H H 7.653 . . 562 49 49 ARG HA H 3.728 . . 563 49 49 ARG HB2 H 1.703 . . 564 49 49 ARG HB3 H 1.623 . . 565 49 49 ARG HG2 H 1.546 . . 566 49 49 ARG HG3 H 1.79 . . 567 49 49 ARG HD2 H 3.054 . . 568 49 49 ARG HD3 H 3.054 . . 569 49 49 ARG C C 180.6 . . 570 49 49 ARG CA C 61.357 . . 571 49 49 ARG CB C 32.426 . . 572 49 49 ARG CG C 30.477 . . 573 49 49 ARG CD C 45.877 . . 574 49 49 ARG N N 115.53 . . 575 50 50 PHE H H 7.303 . . 576 50 50 PHE HA H 4.1 . . 577 50 50 PHE HB2 H 2.886 . . 578 50 50 PHE HB3 H 2.886 . . 579 50 50 PHE HD1 H 7.006 . . 580 50 50 PHE HD2 H 7.006 . . 581 50 50 PHE HE1 H 7.028 . . 582 50 50 PHE HE2 H 7.028 . . 583 50 50 PHE HZ H 6.851 . . 584 50 50 PHE C C 179.35 . . 585 50 50 PHE CA C 61.974 . . 586 50 50 PHE CB C 41.423 . . 587 50 50 PHE CG C 139.01 . . 588 50 50 PHE CD1 C 131.87 . . 589 50 50 PHE CD2 C 131.87 . . 590 50 50 PHE CE1 C 131.2 . . 591 50 50 PHE CE2 C 131.2 . . 592 50 50 PHE CZ C 129.72 . . 593 50 50 PHE N N 116.23 . . 594 51 51 ILE H H 7.195 . . 595 51 51 ILE HA H 3.355 . . 596 51 51 ILE HB H 1.287 . . 597 51 51 ILE HG12 H 1.332 . . 598 51 51 ILE HG13 H 1.332 . . 599 51 51 ILE HG2 H 0.679 . . 600 51 51 ILE HD1 H 0.321 . . 601 51 51 ILE C C 178.73 . . 602 51 51 ILE CA C 64.463 . . 603 51 51 ILE CB C 39.308 . . 604 51 51 ILE CG1 C 29.859 . . 605 51 51 ILE CG2 C 21.79 . . 606 51 51 ILE CD1 C 15.825 . . 607 51 51 ILE N N 116.98 . . 608 52 52 ASP H H 7.101 . . 609 52 52 ASP HA H 3.936 . . 610 52 52 ASP HB2 H 1.725 . . 611 52 52 ASP HB3 H 1.25 . . 612 52 52 ASP C C 178.64 . . 613 52 52 ASP CA C 54.792 . . 614 52 52 ASP CB C 40.647 . . 615 52 52 ASP CG C 180.5 . . 616 52 52 ASP N N 118.78 . . 617 53 53 ASN H H 7.537 . . 618 53 53 ASN HA H 3.828 . . 619 53 53 ASN HB2 H 2.465 . . 620 53 53 ASN HB3 H 2.621 . . 621 53 53 ASN HD21 H 6.712 . . 622 53 53 ASN HD22 H 7.808 . . 623 53 53 ASN C C 178.22 . . 624 53 53 ASN CA C 59.277 . . 625 53 53 ASN CB C 43.329 . . 626 53 53 ASN CG C 177.96 . . 627 53 53 ASN N N 125.8 . . 628 53 53 ASN ND2 N 115.14 . . 629 54 54 ASP H H 7.826 . . 630 54 54 ASP HA H 4.397 . . 631 54 54 ASP HB2 H 2.89 . . 632 54 54 ASP HB3 H 2.89 . . 633 54 54 ASP C C 178.71 . . 634 54 54 ASP CA C 54.997 . . 635 54 54 ASP CB C 42.065 . . 636 54 54 ASP CG C 183.47 . . 637 54 54 ASP N N 113.83 . . 638 55 55 GLN H H 7.938 . . 639 55 55 GLN HA H 3.577 . . 640 55 55 GLN HB2 H 2.038 . . 641 55 55 GLN HB3 H 1.972 . . 642 55 55 GLN HG2 H 2.098 . . 643 55 55 GLN HG3 H 2.07 . . 644 55 55 GLN HE21 H 6.532 . . 645 55 55 GLN HE22 H 7.298 . . 646 55 55 GLN C C 178.32 . . 647 55 55 GLN CA C 59.38 . . 648 55 55 GLN CB C 28.445 . . 649 55 55 GLN CG C 36.663 . . 650 55 55 GLN CD C 183.54 . . 651 55 55 GLN N N 113.98 . . 652 55 55 GLN NE2 N 114.44 . . 653 56 56 SER H H 8.26 . . 654 56 56 SER HA H 4.062 . . 655 56 56 SER HB2 H 3.83 . . 656 56 56 SER HB3 H 3.83 . . 657 56 56 SER C C 178.16 . . 658 56 56 SER CA C 61.991 . . 659 56 56 SER CB C 67.305 . . 660 56 56 SER N N 115.16 . . 661 57 57 GLY H H 10.661 . . 662 57 57 GLY HA2 H 3.241 . . 663 57 57 GLY HA3 H 4.065 . . 664 57 57 GLY C C 174.3 . . 665 57 57 GLY CA C 47.079 . . 666 57 57 GLY N N 115.42 . . 667 58 58 TYR H H 7.474 . . 668 58 58 TYR HA H 5.216 . . 669 58 58 TYR HB2 H 2.82 . . 670 58 58 TYR HB3 H 2.82 . . 671 58 58 TYR HD1 H 6.66 . . 672 58 58 TYR HD2 H 6.66 . . 673 58 58 TYR HE1 H 6.716 . . 674 58 58 TYR HE2 H 6.716 . . 675 58 58 TYR C C 177.21 . . 676 58 58 TYR CA C 58.165 . . 677 58 58 TYR CB C 44.666 . . 678 58 58 TYR CG C 129.74 . . 679 58 58 TYR CD1 C 134.16 . . 680 58 58 TYR CD2 C 134.16 . . 681 58 58 TYR CE1 C 118.01 . . 682 58 58 TYR CE2 C 118.01 . . 683 58 58 TYR CZ C 157.79 . . 684 58 58 TYR N N 113.47 . . 685 59 59 LEU H H 9.94 . . 686 59 59 LEU HA H 5.201 . . 687 59 59 LEU HB2 H 1.748 . . 688 59 59 LEU HB3 H 1.748 . . 689 59 59 LEU HG H 1.344 . . 690 59 59 LEU HD1 H 0.333 . . 691 59 59 LEU HD2 H -0.216 . . 692 59 59 LEU C C 178.53 . . 693 59 59 LEU CA C 55.318 . . 694 59 59 LEU CB C 43.931 . . 695 59 59 LEU CG C 28.323 . . 696 59 59 LEU CD1 C 27.009 . . 697 59 59 LEU CD2 C 23.552 . . 698 59 59 LEU N N 124.51 . . 699 60 60 ASP H H 8.14 . . 700 60 60 ASP HA H 4.807 . . 701 60 60 ASP HB2 H 2.392 . . 702 60 60 ASP HB3 H 3.017 . . 703 60 60 ASP C C 178.33 . . 704 60 60 ASP CA C 53.802 . . 705 60 60 ASP CB C 45.931 . . 706 60 60 ASP CG C 181.33 . . 707 60 60 ASP N N 123.19 . . 708 61 61 GLU H H 8.733 . . 709 61 61 GLU HA H 3.478 . . 710 61 61 GLU HB2 H 1.843 . . 711 61 61 GLU HB3 H 1.843 . . 712 61 61 GLU HG2 H 2.018 . . 713 61 61 GLU HG3 H 2.097 . . 714 61 61 GLU C C 180.74 . . 715 61 61 GLU CA C 63.51 . . 716 61 61 GLU CB C 32.084 . . 717 61 61 GLU CG C 40.174 . . 718 61 61 GLU CD C 185.38 . . 719 61 61 GLU N N 117.78 . . 720 62 62 GLU H H 8.013 . . 721 62 62 GLU HA H 3.783 . . 722 62 62 GLU HB2 H 1.961 . . 723 62 62 GLU HB3 H 1.915 . . 724 62 62 GLU HG2 H 2.142 . . 725 62 62 GLU HG3 H 2.142 . . 726 62 62 GLU C C 180.7 . . 727 62 62 GLU CA C 61.927 . . 728 62 62 GLU CB C 31.474 . . 729 62 62 GLU CG C 38.485 . . 730 62 62 GLU CD C 185.84 . . 731 62 62 GLU N N 119.98 . . 732 63 63 GLU H H 7.965 . . 733 63 63 GLU HA H 3.988 . . 734 63 63 GLU HB2 H 1.914 . . 735 63 63 GLU HB3 H 1.914 . . 736 63 63 GLU HG2 H 2.192 . . 737 63 63 GLU HG3 H 2.192 . . 738 63 63 GLU C C 183.52 . . 739 63 63 GLU CA C 60.842 . . 740 63 63 GLU CB C 31.614 . . 741 63 63 GLU CG C 40.092 . . 742 63 63 GLU CD C 189.46 . . 743 63 63 GLU N N 117.19 . . 744 64 64 LEU H H 7.867 . . 745 64 64 LEU HA H 3.901 . . 746 64 64 LEU HB2 H 1.523 . . 747 64 64 LEU HB3 H 1.475 . . 748 64 64 LEU HG H 1.367 . . 749 64 64 LEU HD1 H 0.359 . . 750 64 64 LEU HD2 H 0.51 . . 751 64 64 LEU C C 179.69 . . 752 64 64 LEU CA C 60.67 . . 753 64 64 LEU CB C 44.937 . . 754 64 64 LEU CG C 29.742 . . 755 64 64 LEU CD1 C 27.929 . . 756 64 64 LEU CD2 C 26.82 . . 757 64 64 LEU N N 117.16 . . 758 65 65 LYS H H 7.041 . . 759 65 65 LYS HA H 3.499 . . 760 65 65 LYS HB2 H 1.198 . . 761 65 65 LYS HB3 H 1.334 . . 762 65 65 LYS HG2 H 0.51 . . 763 65 65 LYS HG3 H 1.08 . . 764 65 65 LYS HD2 H 1.296 . . 765 65 65 LYS HD3 H 1.296 . . 766 65 65 LYS HE2 H 2.485 . . 767 65 65 LYS HE3 H 2.53 . . 768 65 65 LYS C C 181.09 . . 769 65 65 LYS CA C 62.14 . . 770 65 65 LYS CB C 33.983 . . 771 65 65 LYS CG C 26.666 . . 772 65 65 LYS CD C 31.64 . . 773 65 65 LYS CE C 44.147 . . 774 65 65 LYS N N 120.99 . . 775 66 66 PHE H H 6.764 . . 776 66 66 PHE HA H 4.447 . . 777 66 66 PHE HB2 H 3.43 . . 778 66 66 PHE HB3 H 2.515 . . 779 66 66 PHE HD1 H 7.115 . . 780 66 66 PHE HD2 H 7.115 . . 781 66 66 PHE HE1 H 7.211 . . 782 66 66 PHE HE2 H 7.211 . . 783 66 66 PHE HZ H 7.165 . . 784 66 66 PHE C C 177.39 . . 785 66 66 PHE CA C 59.501 . . 786 66 66 PHE CB C 40.948 . . 787 66 66 PHE CG C 139.33 . . 788 66 66 PHE CD1 C 129.85 . . 789 66 66 PHE CD2 C 129.85 . . 790 66 66 PHE CE1 C 131.78 . . 791 66 66 PHE CE2 C 131.78 . . 792 66 66 PHE CZ C 130.46 . . 793 66 66 PHE N N 115.68 . . 794 67 67 PHE H H 7.44 . . 795 67 67 PHE HA H 3.72 . . 796 67 67 PHE HB2 H 2.407 . . 797 67 67 PHE HB3 H 3.334 . . 798 67 67 PHE HD1 H 6.625 . . 799 67 67 PHE HD2 H 6.625 . . 800 67 67 PHE HE1 H 6.746 . . 801 67 67 PHE HE2 H 6.746 . . 802 67 67 PHE HZ H 7.17 . . 803 67 67 PHE C C 178.94 . . 804 67 67 PHE CA C 65.327 . . 805 67 67 PHE CB C 44.582 . . 806 67 67 PHE CG C 139.32 . . 807 67 67 PHE CD1 C 131.93 . . 808 67 67 PHE CD2 C 131.93 . . 809 67 67 PHE CE1 C 130.55 . . 810 67 67 PHE CE2 C 130.55 . . 811 67 67 PHE CZ C 128.14 . . 812 67 67 PHE N N 119.64 . . 813 68 68 LEU H H 8.449 . . 814 68 68 LEU HA H 3.733 . . 815 68 68 LEU HB2 H 1.83 . . 816 68 68 LEU HB3 H 1.107 . . 817 68 68 LEU HG H 0.64 . . 818 68 68 LEU HD1 H 0.56 . . 819 68 68 LEU HD2 H 1.158 . . 820 68 68 LEU C C 182.73 . . 821 68 68 LEU CA C 59.85 . . 822 68 68 LEU CB C 43.322 . . 823 68 68 LEU CG C 28.612 . . 824 68 68 LEU CD1 C 27.826 . . 825 68 68 LEU CD2 C 24.529 . . 826 68 68 LEU N N 112.11 . . 827 69 69 GLN H H 7.159 . . 828 69 69 GLN HA H 4.452 . . 829 69 69 GLN HB2 H 1.958 . . 830 69 69 GLN HB3 H 1.958 . . 831 69 69 GLN HG2 H 1.886 . . 832 69 69 GLN HG3 H 1.782 . . 833 69 69 GLN HE21 H 6.929 . . 834 69 69 GLN HE22 H 7.068 . . 835 69 69 GLN C C 180.22 . . 836 69 69 GLN CA C 58.784 . . 837 69 69 GLN CB C 29.526 . . 838 69 69 GLN CG C 36.997 . . 839 69 69 GLN CD C 182.38 . . 840 69 69 GLN N N 116.23 . . 841 69 69 GLN NE2 N 107.86 . . 842 70 70 LYS H H 7.161 . . 843 70 70 LYS HA H 3.782 . . 844 70 70 LYS HB2 H 1.459 . . 845 70 70 LYS HB3 H 1.054 . . 846 70 70 LYS HG2 H 1.043 . . 847 70 70 LYS HG3 H 1.351 . . 848 70 70 LYS HD2 H 0.976 . . 849 70 70 LYS HD3 H 1.187 . . 850 70 70 LYS HE2 H 2.612 . . 851 70 70 LYS HE3 H 2.716 . . 852 70 70 LYS C C 178.49 . . 853 70 70 LYS CA C 57.552 . . 854 70 70 LYS CB C 32.556 . . 855 70 70 LYS CG C 26.288 . . 856 70 70 LYS CD C 29.596 . . 857 70 70 LYS CE C 44.937 . . 858 70 70 LYS N N 115.72 . . 859 71 71 PHE H H 7.465 . . 860 71 71 PHE HA H 4.032 . . 861 71 71 PHE HB2 H 3.097 . . 862 71 71 PHE HB3 H 3.097 . . 863 71 71 PHE HD1 H 7.143 . . 864 71 71 PHE HD2 H 7.143 . . 865 71 71 PHE HE1 H 6.376 . . 866 71 71 PHE HE2 H 6.376 . . 867 71 71 PHE HZ H 6.767 . . 868 71 71 PHE C C 177.76 . . 869 71 71 PHE CA C 62.39 . . 870 71 71 PHE CB C 41.082 . . 871 71 71 PHE CG C 139.79 . . 872 71 71 PHE CD1 C 132.15 . . 873 71 71 PHE CD2 C 132.15 . . 874 71 71 PHE CE1 C 131.24 . . 875 71 71 PHE CE2 C 131.24 . . 876 71 71 PHE CZ C 128.14 . . 877 71 71 PHE N N 116.98 . . 878 72 72 GLU H H 7.489 . . 879 72 72 GLU HA H 4.099 . . 880 72 72 GLU HB2 H 1.608 . . 881 72 72 GLU HB3 H 1.787 . . 882 72 72 GLU HG2 H 2.06 . . 883 72 72 GLU HG3 H 2.06 . . 884 72 72 GLU C C 178.25 . . 885 72 72 GLU CA C 59.766 . . 886 72 72 GLU CB C 35.647 . . 887 72 72 GLU CG C 39.37 . . 888 72 72 GLU CD C 186.13 . . 889 72 72 GLU N N 119.67 . . 890 73 73 SER H H 8.502 . . 891 73 73 SER HA H 4.177 . . 892 73 73 SER HB2 H 3.671 . . 893 73 73 SER HB3 H 3.671 . . 894 73 73 SER C C 177.81 . . 895 73 73 SER CA C 63.9 . . 896 73 73 SER CB C 65.336 . . 897 73 73 SER N N 121.78 . . 898 74 74 GLY H H 8.607 . . 899 74 74 GLY HA2 H 3.596 . . 900 74 74 GLY HA3 H 3.966 . . 901 74 74 GLY C C 176.78 . . 902 74 74 GLY CA C 47.368 . . 903 74 74 GLY N N 110.42 . . 904 75 75 ALA H H 7.566 . . 905 75 75 ALA HA H 4.129 . . 906 75 75 ALA HB H 1.255 . . 907 75 75 ALA C C 178.55 . . 908 75 75 ALA CA C 54.26 . . 909 75 75 ALA CB C 23.505 . . 910 75 75 ALA N N 122.42 . . 911 76 76 ARG H H 8.071 . . 912 76 76 ARG HA H 4.299 . . 913 76 76 ARG HB2 H 1.66 . . 914 76 76 ARG HB3 H 1.721 . . 915 76 76 ARG HG2 H 1.05 . . 916 76 76 ARG HG3 H 1.05 . . 917 76 76 ARG HD2 H 2.827 . . 918 76 76 ARG HD3 H 3.126 . . 919 76 76 ARG HE H 6.391 . . 920 76 76 ARG HH11 H 6.058 . . 921 76 76 ARG HH12 H 10.727 . . 922 76 76 ARG HH21 H 6.187 . . 923 76 76 ARG HH22 H 9.18 . . 924 76 76 ARG C C 178.54 . . 925 76 76 ARG CA C 57.209 . . 926 76 76 ARG CB C 32.65 . . 927 76 76 ARG CG C 29.443 . . 928 76 76 ARG CD C 45.32 . . 929 76 76 ARG N N 116.69 . . 930 76 76 ARG NE N 84.38 . . 931 76 76 ARG NH1 N 73.792 . . 932 76 76 ARG NH2 N 73.894 . . 933 77 77 GLU H H 8.132 . . 934 77 77 GLU HA H 3.956 . . 935 77 77 GLU HB2 H 1.513 . . 936 77 77 GLU HB3 H 1.711 . . 937 77 77 GLU HG2 H 1.865 . . 938 77 77 GLU HG3 H 2.191 . . 939 77 77 GLU C C 181.15 . . 940 77 77 GLU CA C 58.77 . . 941 77 77 GLU CB C 33.267 . . 942 77 77 GLU CG C 39.144 . . 943 77 77 GLU CD C 184.93 . . 944 77 77 GLU N N 116.93 . . 945 78 78 LEU H H 8.24 . . 946 78 78 LEU HA H 4.336 . . 947 78 78 LEU HB2 H 1.228 . . 948 78 78 LEU HB3 H 1.543 . . 949 78 78 LEU HG H 1.256 . . 950 78 78 LEU HD1 H -0.01 . . 951 78 78 LEU HD2 H 0.054 . . 952 78 78 LEU C C 180.64 . . 953 78 78 LEU CA C 57.135 . . 954 78 78 LEU CB C 44.592 . . 955 78 78 LEU CG C 29.438 . . 956 78 78 LEU CD1 C 24.749 . . 957 78 78 LEU CD2 C 28.154 . . 958 78 78 LEU N N 122.04 . . 959 79 79 THR H H 9.675 . . 960 79 79 THR HA H 4.149 . . 961 79 79 THR HB H 4.646 . . 962 79 79 THR HG2 H 0.548 . . 963 79 79 THR C C 178.26 . . 964 79 79 THR CA C 62.804 . . 965 79 79 THR CB C 73.402 . . 966 79 79 THR CG2 C 24.302 . . 967 79 79 THR N N 114.05 . . 968 80 80 GLU H H 8.911 . . 969 80 80 GLU HA H 3.961 . . 970 80 80 GLU HB2 H 1.836 . . 971 80 80 GLU HB3 H 1.836 . . 972 80 80 GLU HG2 H 2.065 . . 973 80 80 GLU HG3 H 2.065 . . 974 80 80 GLU C C 181.27 . . 975 80 80 GLU CA C 62.142 . . 976 80 80 GLU CB C 31.623 . . 977 80 80 GLU CG C 38.874 . . 978 80 80 GLU CD C 186.27 . . 979 80 80 GLU N N 121.81 . . 980 81 81 SER H H 8.296 . . 981 81 81 SER HA H 4.016 . . 982 81 81 SER HB2 H 3.769 . . 983 81 81 SER HB3 H 3.712 . . 984 81 81 SER C C 179.44 . . 985 81 81 SER CA C 64.077 . . 986 81 81 SER CB C 64.737 . . 987 81 81 SER N N 114 . . 988 82 82 GLU H H 7.699 . . 989 82 82 GLU HA H 3.894 . . 990 82 82 GLU HB2 H 1.986 . . 991 82 82 GLU HB3 H 1.802 . . 992 82 82 GLU HG2 H 2.327 . . 993 82 82 GLU HG3 H 2.327 . . 994 82 82 GLU C C 182.17 . . 995 82 82 GLU CA C 61.212 . . 996 82 82 GLU CB C 33.278 . . 997 82 82 GLU CG C 40.602 . . 998 82 82 GLU CD C 185.5 . . 999 82 82 GLU N N 125.04 . . 1000 83 83 THR H H 8.709 . . 1001 83 83 THR HA H 3.462 . . 1002 83 83 THR HB H 3.997 . . 1003 83 83 THR HG2 H -0.107 . . 1004 83 83 THR C C 179.32 . . 1005 83 83 THR CA C 69.571 . . 1006 83 83 THR CB C 70.192 . . 1007 83 83 THR CG2 C 24.569 . . 1008 83 83 THR N N 114.82 . . 1009 84 84 LYS H H 8.021 . . 1010 84 84 LYS HA H 3.778 . . 1011 84 84 LYS HB2 H 1.728 . . 1012 84 84 LYS HB3 H 1.728 . . 1013 84 84 LYS HG2 H 1.254 . . 1014 84 84 LYS HG3 H 1.254 . . 1015 84 84 LYS HD2 H 1.506 . . 1016 84 84 LYS HD3 H 1.506 . . 1017 84 84 LYS HE2 H 2.79 . . 1018 84 84 LYS HE3 H 2.79 . . 1019 84 84 LYS C C 182.3 . . 1020 84 84 LYS CA C 61.807 . . 1021 84 84 LYS CB C 33.984 . . 1022 84 84 LYS CG C 27.698 . . 1023 84 84 LYS CD C 31.396 . . 1024 84 84 LYS CE C 44.483 . . 1025 84 84 LYS N N 122.07 . . 1026 85 85 SER H H 7.842 . . 1027 85 85 SER HA H 4.096 . . 1028 85 85 SER HB3 H 3.821 . . 1029 85 85 SER C C 180.05 . . 1030 85 85 SER CA C 63.953 . . 1031 85 85 SER CB C 64.976 . . 1032 85 85 SER N N 116.04 . . 1033 86 86 LEU H H 7.739 . . 1034 86 86 LEU HA H 3.798 . . 1035 86 86 LEU HB2 H 1.014 . . 1036 86 86 LEU HB3 H 1.014 . . 1037 86 86 LEU HG H 1.792 . . 1038 86 86 LEU HD1 H 0.7 . . 1039 86 86 LEU HD2 H 0.741 . . 1040 86 86 LEU C C 180.74 . . 1041 86 86 LEU CA C 58.539 . . 1042 86 86 LEU CB C 43.859 . . 1043 86 86 LEU CG C 28.791 . . 1044 86 86 LEU CD1 C 26.906 . . 1045 86 86 LEU CD2 C 25.997 . . 1046 86 86 LEU N N 123.08 . . 1047 87 87 MET H H 7.832 . . 1048 87 87 MET HA H 4.04 . . 1049 87 87 MET HB2 H 2.102 . . 1050 87 87 MET HB3 H 2.238 . . 1051 87 87 MET HG2 H 2.431 . . 1052 87 87 MET HG3 H 2.431 . . 1053 87 87 MET HE H 1.925 . . 1054 87 87 MET C C 180.3 . . 1055 87 87 MET CA C 60.075 . . 1056 87 87 MET CB C 33.428 . . 1057 87 87 MET CG C 33.86 . . 1058 87 87 MET CE C 19.101 . . 1059 87 87 MET N N 117.3 . . 1060 88 88 ALA H H 8.067 . . 1061 88 88 ALA HA H 3.942 . . 1062 88 88 ALA HB H 1.267 . . 1063 88 88 ALA C C 182.3 . . 1064 88 88 ALA CA C 56.692 . . 1065 88 88 ALA CB C 21.302 . . 1066 88 88 ALA N N 118.88 . . 1067 89 89 ALA H H 7.407 . . 1068 89 89 ALA HA H 3.999 . . 1069 89 89 ALA HB H 1.342 . . 1070 89 89 ALA C C 180.87 . . 1071 89 89 ALA CA C 56.123 . . 1072 89 89 ALA CB C 21.002 . . 1073 89 89 ALA N N 117.81 . . 1074 90 90 ALA H H 7.455 . . 1075 90 90 ALA HA H 4.425 . . 1076 90 90 ALA HB H 1.356 . . 1077 90 90 ALA C C 181.11 . . 1078 90 90 ALA CA C 54.871 . . 1079 90 90 ALA CB C 25.083 . . 1080 90 90 ALA N N 116.8 . . 1081 91 91 ASP H H 8.237 . . 1082 91 91 ASP HA H 4.528 . . 1083 91 91 ASP HB2 H 2.3 . . 1084 91 91 ASP HB3 H 2.3 . . 1085 91 91 ASP C C 179.1 . . 1086 91 91 ASP CA C 56.598 . . 1087 91 91 ASP CB C 41.743 . . 1088 91 91 ASP CG C 181.97 . . 1089 91 91 ASP N N 116.24 . . 1090 92 92 ASN H H 8.393 . . 1091 92 92 ASN HA H 4.396 . . 1092 92 92 ASN HB2 H 2.688 . . 1093 92 92 ASN HB3 H 2.688 . . 1094 92 92 ASN HD21 H 6.667 . . 1095 92 92 ASN HD22 H 7.58 . . 1096 92 92 ASN C C 178.99 . . 1097 92 92 ASN CA C 57.543 . . 1098 92 92 ASN CB C 42.263 . . 1099 92 92 ASN CG C 178.09 . . 1100 92 92 ASN N N 126.76 . . 1101 92 92 ASN ND2 N 113.27 . . 1102 93 93 ASP H H 8.125 . . 1103 93 93 ASP HA H 4.465 . . 1104 93 93 ASP HB2 H 2.468 . . 1105 93 93 ASP HB3 H 2.468 . . 1106 93 93 ASP C C 180.49 . . 1107 93 93 ASP CA C 55.426 . . 1108 93 93 ASP CB C 42.111 . . 1109 93 93 ASP CG C 182.47 . . 1110 93 93 ASP N N 115.57 . . 1111 94 94 GLY H H 7.428 . . 1112 94 94 GLY HA2 H 3.656 . . 1113 94 94 GLY HA3 H 3.71 . . 1114 94 94 GLY C C 177.47 . . 1115 94 94 GLY CA C 49.833 . . 1116 94 94 GLY N N 108.59 . . 1117 95 95 ASP H H 8.194 . . 1118 95 95 ASP HA H 4.304 . . 1119 95 95 ASP HB2 H 2.263 . . 1120 95 95 ASP HB3 H 2.719 . . 1121 95 95 ASP C C 179.97 . . 1122 95 95 ASP CA C 55.728 . . 1123 95 95 ASP CB C 42.589 . . 1124 95 95 ASP CG C 183.94 . . 1125 95 95 ASP N N 120.21 . . 1126 96 96 GLY H H 10.052 . . 1127 96 96 GLY HA2 H 3.356 . . 1128 96 96 GLY HA3 H 3.767 . . 1129 96 96 GLY C C 175.34 . . 1130 96 96 GLY CA C 48.422 . . 1131 96 96 GLY N N 113.11 . . 1132 97 97 LYS H H 7.683 . . 1133 97 97 LYS HA H 4.65 . . 1134 97 97 LYS HB2 H 1.354 . . 1135 97 97 LYS HB3 H 1.354 . . 1136 97 97 LYS HG2 H 1.237 . . 1137 97 97 LYS HG3 H 1.289 . . 1138 97 97 LYS HD2 H 0.713 . . 1139 97 97 LYS HD3 H 0.821 . . 1140 97 97 LYS HE2 H 2.13 . . 1141 97 97 LYS HE3 H 2.13 . . 1142 97 97 LYS C C 178.05 . . 1143 97 97 LYS CA C 56.461 . . 1144 97 97 LYS CB C 38.703 . . 1145 97 97 LYS CG C 26.482 . . 1146 97 97 LYS CD C 31.104 . . 1147 97 97 LYS CE C 44.28 . . 1148 97 97 LYS N N 116.67 . . 1149 98 98 ILE H H 8.959 . . 1150 98 98 ILE HA H 4.866 . . 1151 98 98 ILE HB H 1.836 . . 1152 98 98 ILE HG12 H 0.788 . . 1153 98 98 ILE HG13 H 0.788 . . 1154 98 98 ILE HG2 H 1.062 . . 1155 98 98 ILE HD1 H 0.712 . . 1156 98 98 ILE C C 179.24 . . 1157 98 98 ILE CA C 62.617 . . 1158 98 98 ILE CB C 42.117 . . 1159 98 98 ILE CG1 C 29.933 . . 1160 98 98 ILE CG2 C 20.797 . . 1161 98 98 ILE CD1 C 17.172 . . 1162 98 98 ILE N N 122.89 . . 1163 99 99 GLY H H 9.607 . . 1164 99 99 GLY HA2 H 3.941 . . 1165 99 99 GLY HA3 H 4.526 . . 1166 99 99 GLY C C 176.51 . . 1167 99 99 GLY CA C 46.958 . . 1168 99 99 GLY N N 116.9 . . 1169 100 100 ALA H H 8.191 . . 1170 100 100 ALA HA H 2.274 . . 1171 100 100 ALA HB H 0.562 . . 1172 100 100 ALA C C 182.75 . . 1173 100 100 ALA CA C 58.204 . . 1174 100 100 ALA CB C 20.352 . . 1175 100 100 ALA N N 123.08 . . 1176 101 101 GLU H H 8.461 . . 1177 101 101 GLU HA H 3.86 . . 1178 101 101 GLU HB2 H 1.843 . . 1179 101 101 GLU HB3 H 1.843 . . 1180 101 101 GLU HG2 H 2.171 . . 1181 101 101 GLU HG3 H 2.171 . . 1182 101 101 GLU C C 181.64 . . 1183 101 101 GLU CA C 62.193 . . 1184 101 101 GLU CB C 30.031 . . 1185 101 101 GLU CG C 38.796 . . 1186 101 101 GLU CD C 186.6 . . 1187 101 101 GLU N N 117.31 . . 1188 102 102 GLU H H 7.401 . . 1189 102 102 GLU HA H 4.012 . . 1190 102 102 GLU HB2 H 2.316 . . 1191 102 102 GLU HB3 H 2.316 . . 1192 102 102 GLU HG2 H 2.299 . . 1193 102 102 GLU HG3 H 2.299 . . 1194 102 102 GLU C C 182.48 . . 1195 102 102 GLU CA C 60.961 . . 1196 102 102 GLU CB C 32.363 . . 1197 102 102 GLU CG C 40.004 . . 1198 102 102 GLU CD C 189.45 . . 1199 102 102 GLU N N 120.62 . . 1200 103 103 PHE H H 8.484 . . 1201 103 103 PHE HA H 3.782 . . 1202 103 103 PHE HB2 H 2.99 . . 1203 103 103 PHE HB3 H 2.99 . . 1204 103 103 PHE HD1 H 6.918 . . 1205 103 103 PHE HD2 H 6.918 . . 1206 103 103 PHE HE1 H 7.083 . . 1207 103 103 PHE HE2 H 7.083 . . 1208 103 103 PHE HZ H 6.971 . . 1209 103 103 PHE C C 178.12 . . 1210 103 103 PHE CA C 64.389 . . 1211 103 103 PHE CB C 42.579 . . 1212 103 103 PHE CG C 138.99 . . 1213 103 103 PHE CD1 C 132.39 . . 1214 103 103 PHE CD2 C 132.39 . . 1215 103 103 PHE CE1 C 130.46 . . 1216 103 103 PHE CE2 C 130.46 . . 1217 103 103 PHE CZ C 128.84 . . 1218 103 103 PHE N N 121.18 . . 1219 104 104 GLN H H 7.859 . . 1220 104 104 GLN HA H 3.335 . . 1221 104 104 GLN HB2 H 1.961 . . 1222 104 104 GLN HB3 H 1.961 . . 1223 104 104 GLN HG2 H 2.039 . . 1224 104 104 GLN HG3 H 2.275 . . 1225 104 104 GLN HE21 H 6.719 . . 1226 104 104 GLN HE22 H 7.273 . . 1227 104 104 GLN C C 179.67 . . 1228 104 104 GLN CA C 61.866 . . 1229 104 104 GLN CB C 30.228 . . 1230 104 104 GLN CG C 35.737 . . 1231 104 104 GLN CD C 181.3 . . 1232 104 104 GLN N N 117.3 . . 1233 104 104 GLN NE2 N 110.37 . . 1234 105 105 GLU H H 7.932 . . 1235 105 105 GLU HA H 3.73 . . 1236 105 105 GLU HB2 H 1.913 . . 1237 105 105 GLU HB3 H 1.913 . . 1238 105 105 GLU HG2 H 2.248 . . 1239 105 105 GLU HG3 H 2.248 . . 1240 105 105 GLU C C 179.66 . . 1241 105 105 GLU CA C 59.807 . . 1242 105 105 GLU CB C 32.072 . . 1243 105 105 GLU CG C 38.682 . . 1244 105 105 GLU CD C 186.36 . . 1245 105 105 GLU N N 116.97 . . 1246 106 106 MET H H 7.507 . . 1247 106 106 MET HA H 3.97 . . 1248 106 106 MET HB2 H 1.977 . . 1249 106 106 MET HB3 H 1.904 . . 1250 106 106 MET HG2 H 2.283 . . 1251 106 106 MET HG3 H 2.283 . . 1252 106 106 MET HE H 1.744 . . 1253 106 106 MET C C 179.41 . . 1254 106 106 MET CA C 61.349 . . 1255 106 106 MET CB C 34.853 . . 1256 106 106 MET CG C 33.809 . . 1257 106 106 MET CE C 19.496 . . 1258 106 106 MET N N 118.6 . . 1259 107 107 VAL H H 7.356 . . 1260 107 107 VAL HA H 2.717 . . 1261 107 107 VAL HB H 1.145 . . 1262 107 107 VAL HG1 H 0.18 . . 1263 107 107 VAL HG2 H -0.608 . . 1264 107 107 VAL C C 178.71 . . 1265 107 107 VAL CA C 67.547 . . 1266 107 107 VAL CB C 33.419 . . 1267 107 107 VAL CG1 C 24.511 . . 1268 107 107 VAL CG2 C 23.545 . . 1269 107 107 VAL N N 116.11 . . 1270 108 108 HIS H H 7.127 . . 1271 108 108 HIS HA H 4.663 . . 1272 108 108 HIS HB2 H 2.809 . . 1273 108 108 HIS HB3 H 3.168 . . 1274 108 108 HIS HD2 H 6.896 . . 1275 108 108 HIS HE1 H 7.242 . . 1276 108 108 HIS C C 176.63 . . 1277 108 108 HIS CA C 57.465 . . 1278 108 108 HIS CB C 33.227 . . 1279 108 108 HIS CD2 C 132.48 . . 1280 108 108 HIS CE1 C 137.45 . . 1281 108 108 HIS N N 115.78 . . 1282 109 109 SER H H 7.402 . . 1283 109 109 SER HA H 4.069 . . 1284 109 109 SER HB2 H 3.813 . . 1285 109 109 SER HB3 H 3.813 . . 1286 109 109 SER C C 181.25 . . 1287 109 109 SER CA C 63.543 . . 1288 109 109 SER CB C 67.305 . . 1289 109 109 SER N N 122.21 . . stop_ save_