data_5078 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure and Backbone Dynamics of a Lipoyl Domain from Human Mitochondrial Branched-Chain alpha-Ketoacid Dehydrogenase ; _BMRB_accession_number 5078 _BMRB_flat_file_name bmr5078.str _Entry_type original _Submission_date 2001-07-12 _Accession_date 2001-07-13 _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 Chang Chi-Fon . . 2 Chou Hui-Ting . . 3 Chuang Jacinta L. . 4 Chuang David T. . 5 Huang Tai-huang . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 430 "13C chemical shifts" 345 "15N chemical shifts" 85 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-02-19 update BMRB 'Residue numbering corrected in assigned chemical shift loop' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure and Dynamics of the Lipoic Acid-bearing Domain of Human Mitochondrial Branched-chain Alpha-Keto Acid Dehydrogenase ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21975169 _PubMed_ID 11839747 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chang Chi-Fon . . 2 Chou Hui-Ting . . 3 Chuang Jacinta L. . 4 Chuang David T. . 5 Huang Tai-huang . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 277 _Journal_issue 18 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 15865 _Page_last 15873 _Year 2002 _Details . save_ ################################## # Molecular system description # ################################## save_system_LBD _Saveframe_category molecular_system _Mol_system_name 'Lipoyl acid-bearing domain of human BCKD complex' _Abbreviation_common LBD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'LBD of human BCKD' $LBD stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'lipoyl acid bearing' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_LBD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Lipoyl acide bearing domain' _Abbreviation_common LBD _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 93 _Mol_residue_sequence ; MGQVVQFKLSDIGEGIREVT VKEWYVKEGDTVSQFDSICE VQSDKASVTITSRYDGVIKK LYYNLDDIAYVGKPLVDIET EALKDLEHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 1 GLY 3 2 GLN 4 3 VAL 5 4 VAL 6 5 GLN 7 6 PHE 8 7 LYS 9 8 LEU 10 9 SER 11 10 ASP 12 11 ILE 13 12 GLY 14 13 GLU 15 14 GLY 16 15 ILE 17 16 ARG 18 17 GLU 19 18 VAL 20 19 THR 21 20 VAL 22 21 LYS 23 22 GLU 24 23 TRP 25 24 TYR 26 25 VAL 27 26 LYS 28 27 GLU 29 28 GLY 30 29 ASP 31 30 THR 32 31 VAL 33 32 SER 34 33 GLN 35 34 PHE 36 35 ASP 37 36 SER 38 37 ILE 39 38 CYS 40 39 GLU 41 40 VAL 42 41 GLN 43 42 SER 44 43 ASP 45 44 LYS 46 45 ALA 47 46 SER 48 47 VAL 49 48 THR 50 49 ILE 51 50 THR 52 51 SER 53 52 ARG 54 53 TYR 55 54 ASP 56 55 GLY 57 56 VAL 58 57 ILE 59 58 LYS 60 59 LYS 61 60 LEU 62 61 TYR 63 62 TYR 64 63 ASN 65 64 LEU 66 65 ASP 67 66 ASP 68 67 ILE 69 68 ALA 70 69 TYR 71 70 VAL 72 71 GLY 73 72 LYS 74 73 PRO 75 74 LEU 76 75 VAL 77 76 ASP 78 77 ILE 79 78 GLU 80 79 THR 81 80 GLU 82 81 ALA 83 82 LEU 84 83 LYS 85 84 ASP 86 85 LEU 87 86 GLU 88 89 HIS 89 90 HIS 90 91 HIS 91 92 HIS 92 93 HIS 93 94 HIS 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 PDB 1K8M "Solution Structure Of The Lipoic Acid-Bearing Domain Of The E2 Component Of Human, Mitochondrial Branched-Chain Alpha- Ketoacid" 100.00 93 100.00 100.00 9.66e-60 PDB 1K8O "Solution Structure Of The Lipoic Acid-Bearing Domain Of The E2 Component Of Human, Mitochondrial Branched-Chain Alpha- Ketoacid" 100.00 93 100.00 100.00 9.66e-60 GB AAA59200 "alpha-keto acid dehydrogenase precursor [Homo sapiens]" 92.47 315 98.84 98.84 3.16e-50 GB KFO26886 "Lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex, mitochondrial [Fukomys damarensis]" 92.47 482 97.67 98.84 4.52e-49 REF XP_004385775 "PREDICTED: lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex, mitochondrial [Trichech" 89.25 482 98.80 100.00 1.82e-48 REF XP_005339742 "PREDICTED: lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex, mitochondrial [Ictidomy" 92.47 482 98.84 98.84 1.42e-50 REF XP_005542667 "PREDICTED: lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex, mitochondrial isoform X" 92.47 468 98.84 98.84 2.90e-49 REF XP_007123933 "PREDICTED: lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex, mitochondrial-like isof" 89.25 156 98.80 100.00 2.01e-50 REF XP_007123934 "PREDICTED: lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex, mitochondrial-like isof" 89.25 147 98.80 100.00 1.69e-50 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $LBD 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 _Details $LBD 'recombinant technology' . . . . . 'The first aa (MET) and the last six aa (HIS) are cloning artifacts.' 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $LBD . mM 2 3 '[U-13C; U-15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _Sample_label . save_ save_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _Sample_label . save_ save_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label . save_ save_CBCANH_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label . save_ save_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 0.2 n/a temperature 310 1 K 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 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1H-15N NOESY' '1H-15N TOCSY' HNCA HN(CO)CA HNCO HN(CA)CO CBCANH CBCA(CO)NH stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'LBD of human BCKD' _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 3 GLN HA H 4.52 0.04 1 2 2 3 GLN HB2 H 1.91 0.04 2 3 2 3 GLN HB3 H 2.18 0.04 2 4 2 3 GLN HE21 H 7.36 0.04 1 5 2 3 GLN HE22 H 6.76 0.04 1 6 2 3 GLN CA C 53.80 0.5 1 7 2 3 GLN CG C 32.55 0.5 1 8 2 3 GLN NE2 N 110.82 0.5 1 9 3 4 VAL H H 8.67 0.04 1 10 3 4 VAL HA H 4.42 0.04 1 11 3 4 VAL HB H 1.90 0.04 1 12 3 4 VAL HG1 H 0.84 0.04 2 13 3 4 VAL HG2 H 0.65 0.04 2 14 3 4 VAL C C 175.62 0.5 1 15 3 4 VAL CA C 61.66 0.5 1 16 3 4 VAL CB C 31.40 0.5 1 17 3 4 VAL CG1 C 20.91 0.5 2 18 3 4 VAL CG2 C 20.99 0.5 2 19 3 4 VAL N N 124.42 0.5 1 20 4 5 VAL H H 9.15 0.04 1 21 4 5 VAL HA H 4.24 0.04 1 22 4 5 VAL HB H 1.72 0.04 1 23 4 5 VAL HG1 H 0.53 0.04 2 24 4 5 VAL HG2 H 0.44 0.04 2 25 4 5 VAL C C 174.74 0.5 1 26 4 5 VAL CA C 58.93 0.5 1 27 4 5 VAL CB C 33.59 0.5 1 28 4 5 VAL CG1 C 19.27 0.5 2 29 4 5 VAL CG2 C 19.11 0.5 2 30 4 5 VAL N N 126.76 0.5 1 31 5 6 GLN H H 8.39 0.04 1 32 5 6 GLN HA H 4.96 0.04 1 33 5 6 GLN HB2 H 2.10 0.04 2 34 5 6 GLN HB3 H 1.44 0.04 2 35 5 6 GLN HG2 H 2.41 0.04 2 36 5 6 GLN HE21 H 7.76 0.04 1 37 5 6 GLN HE22 H 6.76 0.04 1 38 5 6 GLN C C 174.80 0.5 1 39 5 6 GLN CA C 54.24 0.5 1 40 5 6 GLN CB C 28.27 0.5 1 41 5 6 GLN CG C 33.02 0.5 1 42 5 6 GLN N N 123.48 0.5 1 43 5 6 GLN NE2 N 111.76 0.5 1 44 6 7 PHE H H 9.05 0.04 1 45 6 7 PHE HA H 5.03 0.04 1 46 6 7 PHE HB2 H 3.49 0.04 2 47 6 7 PHE HB3 H 2.84 0.04 2 48 6 7 PHE HD1 H 7.42 0.04 2 49 6 7 PHE HE1 H 7.37 0.04 3 50 6 7 PHE HZ H 7.62 0.04 1 51 6 7 PHE C C 174.74 0.5 1 52 6 7 PHE CA C 54.87 0.5 1 53 6 7 PHE CB C 38.22 0.5 1 54 6 7 PHE N N 126.76 0.5 1 55 7 8 LYS H H 8.66 0.04 1 56 7 8 LYS HA H 4.19 0.04 1 57 7 8 LYS HB2 H 1.50 0.04 2 58 7 8 LYS HB3 H 1.11 0.04 2 59 7 8 LYS HG2 H 1.31 0.04 2 60 7 8 LYS HG3 H 1.12 0.04 2 61 7 8 LYS HD2 H 0.76 0.04 2 62 7 8 LYS HE2 H 2.91 0.04 2 63 7 8 LYS C C 175.15 0.5 1 64 7 8 LYS CA C 54.71 0.5 1 65 7 8 LYS CB C 32.60 0.5 1 66 7 8 LYS CG C 24.58 0.5 1 67 7 8 LYS CD C 28.02 0.5 1 68 7 8 LYS CE C 40.99 0.5 1 69 7 8 LYS N N 128.64 0.5 1 70 8 9 LEU H H 7.37 0.04 1 71 8 9 LEU HA H 4.13 0.04 1 72 8 9 LEU HB2 H 1.24 0.04 2 73 8 9 LEU HB3 H 1.96 0.04 2 74 8 9 LEU HG H 1.59 0.04 1 75 8 9 LEU HD1 H 0.81 0.04 2 76 8 9 LEU HD2 H 0.46 0.04 2 77 8 9 LEU C C 175.50 0.5 1 78 8 9 LEU CA C 54.01 0.5 1 79 8 9 LEU CB C 40.65 0.5 1 80 8 9 LEU CG C 25.67 0.5 1 81 8 9 LEU CD1 C 23.33 0.5 2 82 8 9 LEU N N 120.20 0.5 1 83 9 10 SER H H 8.48 0.04 1 84 9 10 SER HA H 4.40 0.04 1 85 9 10 SER HB2 H 3.77 0.04 2 86 9 10 SER HB3 H 2.51 0.04 2 87 9 10 SER C C 171.28 0.5 1 88 9 10 SER CA C 56.97 0.5 1 89 9 10 SER CB C 63.62 0.5 1 90 9 10 SER N N 124.42 0.5 1 91 10 11 ASP H H 8.03 0.04 1 92 10 11 ASP HA H 4.29 0.04 1 93 10 11 ASP HB2 H 2.66 0.04 2 94 10 11 ASP HB3 H 2.53 0.04 2 95 10 11 ASP C C 176.26 0.5 1 96 10 11 ASP CA C 54.55 0.5 1 97 10 11 ASP CB C 39.79 0.5 1 98 10 11 ASP N N 115.51 0.5 1 99 11 12 ILE H H 8.16 0.04 1 100 11 12 ILE HA H 4.26 0.04 1 101 11 12 ILE HB H 1.86 0.04 1 102 11 12 ILE HG12 H 1.22 0.04 2 103 11 12 ILE HG13 H 1.02 0.04 2 104 11 12 ILE HG2 H 0.76 0.04 1 105 11 12 ILE HD1 H 0.58 0.04 1 106 11 12 ILE C C 175.62 0.5 1 107 11 12 ILE CA C 59.47 0.5 1 108 11 12 ILE CB C 37.96 0.5 1 109 11 12 ILE CG1 C 25.52 0.5 1 110 11 12 ILE CG2 C 16.92 0.5 1 111 11 12 ILE CD1 C 12.70 0.5 1 112 11 12 ILE N N 118.32 0.5 1 113 12 13 GLY H H 8.01 0.04 1 114 12 13 GLY HA2 H 3.76 0.04 2 115 12 13 GLY C C 173.57 0.5 1 116 12 13 GLY CA C 43.90 0.5 1 117 12 13 GLY N N 108.95 0.5 1 118 13 14 GLU CA C 59.40 0.5 1 119 13 14 GLU CB C 28.70 0.5 1 120 14 15 GLY HA2 H 4.07 0.04 2 121 14 15 GLY HA3 H 3.69 0.04 2 122 14 15 GLY CA C 44.74 0.5 1 123 15 16 ILE H H 7.42 0.04 1 124 15 16 ILE HA H 4.05 0.04 1 125 15 16 ILE HB H 1.76 0.04 1 126 15 16 ILE HG12 H 1.31 0.04 2 127 15 16 ILE HD1 H 0.71 0.04 1 128 15 16 ILE C C 175.91 0.5 1 129 15 16 ILE CA C 60.15 0.5 1 130 15 16 ILE CB C 36.71 0.5 1 131 15 16 ILE CG1 C 26.30 0.5 1 132 15 16 ILE CG2 C 17.24 0.5 1 133 15 16 ILE CD1 C 11.61 0.5 1 134 15 16 ILE N N 120.20 0.5 1 135 16 17 ARG HA H 4.49 0.04 1 136 16 17 ARG HB2 H 2.02 0.04 2 137 16 17 ARG HB3 H 1.80 0.04 2 138 16 17 ARG HG2 H 1.66 0.04 2 139 16 17 ARG HG3 H 1.61 0.04 2 140 16 17 ARG HD2 H 3.20 0.04 2 141 16 17 ARG CA C 55.21 0.5 1 142 16 17 ARG CB C 31.45 0.5 1 143 16 17 ARG CG C 26.30 0.5 1 144 16 17 ARG CD C 41.92 0.5 1 145 17 18 GLU H H 7.75 0.04 1 146 17 18 GLU HA H 4.99 0.04 1 147 17 18 GLU HB2 H 1.66 0.04 2 148 17 18 GLU HB3 H 1.85 0.04 2 149 17 18 GLU HG2 H 2.06 0.04 2 150 17 18 GLU HG3 H 1.96 0.04 2 151 17 18 GLU C C 173.86 0.5 1 152 17 18 GLU CA C 53.62 0.5 1 153 17 18 GLU CB C 31.71 0.5 1 154 17 18 GLU CG C 34.42 0.5 1 155 17 18 GLU N N 118.79 0.5 1 156 18 19 VAL H H 8.34 0.04 1 157 18 19 VAL HA H 4.69 0.04 1 158 18 19 VAL HB H 1.81 0.04 1 159 18 19 VAL HG1 H 0.58 0.04 2 160 18 19 VAL HG2 H 0.30 0.04 2 161 18 19 VAL C C 173.63 0.5 1 162 18 19 VAL CA C 57.60 0.5 1 163 18 19 VAL CB C 35.65 0.5 1 164 18 19 VAL CG1 C 22.08 0.5 2 165 18 19 VAL CG2 C 18.33 0.5 2 166 18 19 VAL N N 112.23 0.5 1 167 19 20 THR H H 8.50 0.04 1 168 19 20 THR HA H 4.83 0.04 1 169 19 20 THR HB H 3.72 0.04 1 170 19 20 THR HG2 H 0.93 0.04 1 171 19 20 THR C C 175.21 0.5 1 172 19 20 THR CA C 60.49 0.5 1 173 19 20 THR CB C 69.24 0.5 1 174 19 20 THR CG2 C 20.99 0.5 1 175 19 20 THR N N 114.10 0.5 1 176 20 21 VAL H H 8.51 0.04 1 177 20 21 VAL HA H 3.48 0.04 1 178 20 21 VAL HB H 1.95 0.04 1 179 20 21 VAL HG1 H 0.30 0.04 2 180 20 21 VAL HG2 H -0.07 0.04 2 181 20 21 VAL C C 174.45 0.5 1 182 20 21 VAL CA C 63.28 0.5 1 183 20 21 VAL CB C 29.84 0.5 1 184 20 21 VAL CG1 C 19.89 0.5 2 185 20 21 VAL CG2 C 18.64 0.5 2 186 20 21 VAL N N 125.82 0.5 1 187 21 22 LYS H H 8.45 0.04 1 188 21 22 LYS HA H 4.38 0.04 1 189 21 22 LYS HB2 H 1.36 0.04 2 190 21 22 LYS HB3 H 1.58 0.04 2 191 21 22 LYS HE2 H 2.92 0.04 2 192 21 22 LYS HE3 H 2.76 0.04 2 193 21 22 LYS C C 176.03 0.5 1 194 21 22 LYS CA C 54.79 0.5 1 195 21 22 LYS CB C 32.52 0.5 1 196 21 22 LYS CG C 23.02 0.5 1 197 21 22 LYS CD C 26.77 0.5 1 198 21 22 LYS CE C 40.52 0.5 1 199 21 22 LYS N N 128.64 0.5 1 200 22 23 GLU H H 7.21 0.04 1 201 22 23 GLU HA H 4.20 0.04 1 202 22 23 GLU HB2 H 1.28 0.04 2 203 22 23 GLU HB3 H 1.59 0.04 2 204 22 23 GLU C C 174.68 0.5 1 205 22 23 GLU CA C 55.49 0.5 1 206 22 23 GLU CB C 31.90 0.5 1 207 22 23 GLU CG C 34.42 0.5 1 208 22 23 GLU N N 115.51 0.5 1 209 23 24 TRP H H 8.61 0.04 5 210 23 24 TRP HA H 4.90 0.04 1 211 23 24 TRP HB2 H 3.65 0.04 2 212 23 24 TRP HB3 H 3.11 0.04 2 213 23 24 TRP HD1 H 7.12 0.04 1 214 23 24 TRP HE1 H 9.15 0.04 1 215 23 24 TRP HE3 H 7.89 0.04 1 216 23 24 TRP HZ2 H 7.67 0.04 1 217 23 24 TRP HZ3 H 6.80 0.04 1 218 23 24 TRP HH2 H 7.52 0.04 1 219 23 24 TRP C C 176.38 0.5 1 220 23 24 TRP CA C 55.46 0.5 1 221 23 24 TRP CB C 30.96 0.5 1 222 23 24 TRP N N 123.48 0.5 1 223 23 24 TRP NE1 N 125.08 0.5 1 224 24 25 TYR H H 8.53 0.04 5 225 24 25 TYR HA H 4.80 0.04 1 226 24 25 TYR HB2 H 3.37 0.04 2 227 24 25 TYR HB3 H 2.40 0.04 2 228 24 25 TYR C C 174.51 0.5 1 229 24 25 TYR CA C 57.05 0.5 1 230 24 25 TYR CB C 37.91 0.5 1 231 24 25 TYR N N 120.20 0.5 1 232 25 26 VAL H H 7.39 0.04 1 233 25 26 VAL HA H 4.94 0.04 1 234 25 26 VAL HB H 2.29 0.04 1 235 25 26 VAL HG1 H 1.16 0.04 2 236 25 26 VAL HG2 H 1.05 0.04 2 237 25 26 VAL C C 173.10 0.5 1 238 25 26 VAL CA C 56.97 0.5 1 239 25 26 VAL CB C 35.33 0.5 1 240 25 26 VAL CG1 C 21.45 0.5 2 241 25 26 VAL CG2 C 17.24 0.5 2 242 25 26 VAL N N 107.54 0.5 1 243 26 27 LYS H H 8.59 0.04 1 244 26 27 LYS HA H 4.38 0.04 1 245 26 27 LYS HB2 H 1.68 0.04 2 246 26 27 LYS HB3 H 1.47 0.04 2 247 26 27 LYS HG2 H 1.37 0.04 2 248 26 27 LYS HG3 H 1.48 0.04 2 249 26 27 LYS HD2 H 1.63 0.04 2 250 26 27 LYS HD3 H 1.19 0.04 2 251 26 27 LYS HE2 H 3.01 0.04 2 252 26 27 LYS HE3 H 2.96 0.04 2 253 26 27 LYS C C 175.44 0.5 1 254 26 27 LYS CA C 52.65 0.5 1 255 26 27 LYS CB C 35.15 0.5 1 256 26 27 LYS CG C 23.80 0.5 1 257 26 27 LYS CD C 28.17 0.5 1 258 26 27 LYS CE C 41.14 0.5 1 259 26 27 LYS N N 117.39 0.5 1 260 27 28 GLU H H 8.75 0.04 1 261 27 28 GLU HA H 3.40 0.04 1 262 27 28 GLU HB2 H 1.76 0.04 2 263 27 28 GLU HB3 H 1.77 0.04 2 264 27 28 GLU HG2 H 1.99 0.04 2 265 27 28 GLU C C 177.26 0.5 1 266 27 28 GLU CA C 58.30 0.5 1 267 27 28 GLU CB C 27.96 0.5 1 268 27 28 GLU CG C 35.99 0.5 1 269 27 28 GLU N N 118.79 0.5 1 270 28 29 GLY H H 9.19 0.04 1 271 28 29 GLY HA2 H 4.38 0.04 2 272 28 29 GLY HA3 H 3.46 0.04 2 273 28 29 GLY C C 174.51 0.5 1 274 28 29 GLY CA C 43.85 0.5 1 275 28 29 GLY N N 112.70 0.5 1 276 29 30 ASP H H 7.96 0.04 1 277 29 30 ASP HA H 4.69 0.04 1 278 29 30 ASP HB2 H 2.87 0.04 2 279 29 30 ASP HB3 H 2.71 0.04 2 280 29 30 ASP C C 175.91 0.5 1 281 29 30 ASP CA C 54.16 0.5 1 282 29 30 ASP CB C 40.10 0.5 1 283 29 30 ASP N N 121.14 0.5 1 284 30 31 THR H H 8.50 0.04 1 285 30 31 THR HA H 4.85 0.04 1 286 30 31 THR HB H 4.07 0.04 1 287 30 31 THR HG2 H 1.17 0.04 1 288 30 31 THR C C 174.45 0.5 1 289 30 31 THR CA C 61.43 0.5 1 290 30 31 THR CB C 68.62 0.5 1 291 30 31 THR CG2 C 20.99 0.5 1 292 30 31 THR N N 115.51 0.5 1 293 31 32 VAL H H 9.31 0.04 1 294 31 32 VAL HA H 4.85 0.04 1 295 31 32 VAL HB H 2.18 0.04 1 296 31 32 VAL HG1 H 0.89 0.04 2 297 31 32 VAL HG2 H 0.81 0.04 2 298 31 32 VAL C C 174.86 0.5 1 299 31 32 VAL CA C 57.99 0.5 1 300 31 32 VAL CB C 35.15 0.5 1 301 31 32 VAL CG1 C 21.14 0.5 2 302 31 32 VAL CG2 C 18.02 0.5 2 303 31 32 VAL N N 118.79 0.5 1 304 32 33 SER H H 8.99 0.04 1 305 32 33 SER HA H 5.28 0.04 1 306 32 33 SER HB2 H 3.83 0.04 2 307 32 33 SER HB3 H 3.61 0.04 2 308 32 33 SER C C 174.27 0.5 1 309 32 33 SER CA C 55.49 0.5 1 310 32 33 SER CB C 64.48 0.5 1 311 32 33 SER N N 119.73 0.5 1 312 33 34 GLN H H 8.42 0.04 1 313 33 34 GLN HA H 3.08 0.04 1 314 33 34 GLN HB2 H 1.34 0.04 2 315 33 34 GLN HB3 H 1.39 0.04 2 316 33 34 GLN HG2 H 1.77 0.04 2 317 33 34 GLN HG3 H 1.09 0.04 2 318 33 34 GLN HE21 H 7.17 0.04 1 319 33 34 GLN HE22 H 6.58 0.04 1 320 33 34 GLN C C 176.09 0.5 1 321 33 34 GLN CA C 57.29 0.5 1 322 33 34 GLN CB C 27.75 0.5 1 323 33 34 GLN CG C 32.39 0.5 1 324 33 34 GLN N N 121.14 0.5 1 325 33 34 GLN NE2 N 110.35 0.5 1 326 34 35 PHE H H 8.66 0.04 1 327 34 35 PHE HA H 4.04 0.04 1 328 34 35 PHE HB2 H 3.44 0.04 2 329 34 35 PHE HB3 H 2.95 0.04 2 330 34 35 PHE C C 175.09 0.5 1 331 34 35 PHE CA C 59.47 0.5 1 332 34 35 PHE CB C 35.57 0.5 1 333 34 35 PHE N N 115.04 0.5 1 334 35 36 ASP H H 8.16 0.04 1 335 35 36 ASP HA H 4.68 0.04 1 336 35 36 ASP HB2 H 2.94 0.04 2 337 35 36 ASP HB3 H 2.69 0.04 2 338 35 36 ASP C C 177.38 0.5 1 339 35 36 ASP CA C 53.90 0.5 1 340 35 36 ASP CB C 40.15 0.5 1 341 35 36 ASP N N 120.20 0.5 1 342 36 37 SER H H 8.76 0.04 1 343 36 37 SER HA H 4.15 0.04 1 344 36 37 SER HB2 H 3.35 0.04 2 345 36 37 SER C C 173.22 0.5 1 346 36 37 SER CA C 58.59 0.5 1 347 36 37 SER CB C 62.29 0.5 1 348 36 37 SER N N 116.92 0.5 1 349 37 38 ILE H H 9.43 0.04 1 350 37 38 ILE HA H 4.68 0.04 1 351 37 38 ILE HB H 1.93 0.04 1 352 37 38 ILE HG12 H 1.53 0.04 2 353 37 38 ILE HG13 H 1.13 0.04 2 354 37 38 ILE HG2 H 1.23 0.04 1 355 37 38 ILE HD1 H 0.80 0.04 1 356 37 38 ILE C C 176.09 0.5 1 357 37 38 ILE CA C 60.72 0.5 1 358 37 38 ILE CB C 38.30 0.5 1 359 37 38 ILE CG1 C 26.30 0.5 1 360 37 38 ILE CG2 C 17.24 0.5 1 361 37 38 ILE CD1 C 11.14 0.5 1 362 37 38 ILE N N 119.26 0.5 1 363 38 39 CYS H H 7.93 0.04 1 364 38 39 CYS HA H 4.88 0.04 1 365 38 39 CYS HB2 H 2.89 0.04 2 366 38 39 CYS HB3 H 2.56 0.04 2 367 38 39 CYS C C 170.40 0.5 1 368 38 39 CYS CA C 54.87 0.5 1 369 38 39 CYS CB C 29.40 0.5 1 370 38 39 CYS N N 112.70 0.5 1 371 39 40 GLU H H 8.74 0.04 1 372 39 40 GLU HA H 5.24 0.04 1 373 39 40 GLU HB2 H 1.99 0.04 2 374 39 40 GLU HB3 H 1.74 0.04 2 375 39 40 GLU C C 176.15 0.5 1 376 39 40 GLU CA C 53.62 0.5 1 377 39 40 GLU CB C 31.71 0.5 1 378 39 40 GLU CG C 33.96 0.5 1 379 39 40 GLU N N 123.95 0.5 1 380 40 41 VAL H H 9.19 0.04 1 381 40 41 VAL HA H 5.28 0.04 1 382 40 41 VAL HB H 1.71 0.04 1 383 40 41 VAL HG1 H 0.55 0.04 2 384 40 41 VAL HG2 H 0.69 0.04 2 385 40 41 VAL C C 173.57 0.5 1 386 40 41 VAL CA C 56.74 0.5 1 387 40 41 VAL CB C 33.27 0.5 1 388 40 41 VAL CG1 C 20.99 0.5 2 389 40 41 VAL CG2 C 17.70 0.5 2 390 40 41 VAL N N 118.32 0.5 1 391 41 42 GLN H H 9.02 0.04 1 392 41 42 GLN HA H 5.09 0.04 1 393 41 42 GLN HB2 H 1.91 0.04 2 394 41 42 GLN HB3 H 1.81 0.04 2 395 41 42 GLN HG2 H 2.29 0.04 2 396 41 42 GLN HG3 H 2.20 0.04 2 397 41 42 GLN HE21 H 7.38 0.04 1 398 41 42 GLN HE22 H 6.63 0.04 1 399 41 42 GLN C C 175.50 0.5 1 400 41 42 GLN CA C 53.62 0.5 1 401 41 42 GLN CB C 31.71 0.5 1 402 41 42 GLN CG C 32.70 0.5 1 403 41 42 GLN N N 120.20 0.5 1 404 41 42 GLN NE2 N 110.35 0.5 1 405 42 43 SER H H 8.83 0.04 1 406 42 43 SER HA H 4.99 0.04 1 407 42 43 SER HB2 H 4.13 0.04 2 408 42 43 SER HB3 H 3.74 0.04 2 409 42 43 SER C C 173.86 0.5 1 410 42 43 SER CA C 55.15 0.5 1 411 42 43 SER CB C 64.21 0.5 1 412 42 43 SER N N 121.61 0.5 1 413 43 44 ASP HA H 4.29 0.04 1 414 43 44 ASP HB2 H 2.83 0.04 2 415 43 44 ASP HB3 H 2.66 0.04 2 416 43 44 ASP CA C 55.67 0.5 1 417 43 44 ASP CB C 38.96 0.5 1 418 44 45 LYS H H 8.05 0.04 1 419 44 45 LYS HA H 4.33 0.04 1 420 44 45 LYS HB2 H 1.87 0.04 2 421 44 45 LYS HB3 H 1.65 0.04 2 422 44 45 LYS HG2 H 1.37 0.04 2 423 44 45 LYS HD2 H 1.74 0.04 2 424 44 45 LYS HE2 H 2.97 0.04 2 425 44 45 LYS C C 175.85 0.5 1 426 44 45 LYS CA C 55.10 0.5 1 427 44 45 LYS CB C 32.91 0.5 1 428 44 45 LYS CG C 23.64 0.5 1 429 44 45 LYS CD C 27.86 0.5 1 430 44 45 LYS CE C 41.14 0.5 1 431 44 45 LYS N N 116.45 0.5 1 432 45 46 ALA H H 7.72 0.04 1 433 45 46 ALA HA H 4.56 0.04 1 434 45 46 ALA HB H 1.30 0.04 1 435 45 46 ALA C C 175.62 0.5 1 436 45 46 ALA CA C 51.04 0.5 1 437 45 46 ALA CB C 20.88 0.5 1 438 45 46 ALA N N 121.14 0.5 1 439 46 47 SER H H 8.30 0.04 1 440 46 47 SER HA H 5.18 0.04 1 441 46 47 SER HB2 H 3.82 0.04 2 442 46 47 SER HB3 H 3.66 0.04 2 443 46 47 SER C C 174.04 0.5 1 444 46 47 SER CA C 56.74 0.5 1 445 46 47 SER CB C 63.54 0.5 1 446 46 47 SER N N 116.45 0.5 1 447 47 48 VAL H H 9.18 0.04 1 448 47 48 VAL HA H 4.37 0.04 1 449 47 48 VAL HB H 1.78 0.04 1 450 47 48 VAL HG1 H 0.82 0.04 2 451 47 48 VAL HG2 H 0.80 0.04 2 452 47 48 VAL C C 174.27 0.5 1 453 47 48 VAL CA C 60.41 0.5 1 454 47 48 VAL CB C 33.46 0.5 1 455 47 48 VAL CG1 C 20.05 0.5 2 456 47 48 VAL N N 124.89 0.5 1 457 48 49 THR H H 8.60 0.04 5 458 48 49 THR HA H 4.82 0.04 1 459 48 49 THR HB H 3.92 0.04 1 460 48 49 THR HG2 H 1.16 0.04 1 461 48 49 THR C C 173.98 0.5 1 462 48 49 THR CA C 61.27 0.5 1 463 48 49 THR CB C 67.91 0.5 1 464 48 49 THR CG2 C 21.77 0.5 1 465 48 49 THR N N 123.48 0.5 1 466 49 50 ILE H H 9.20 0.04 1 467 49 50 ILE HA H 4.43 0.04 1 468 49 50 ILE HB H 2.36 0.04 1 469 49 50 ILE HG12 H 1.54 0.04 2 470 49 50 ILE HG13 H 1.57 0.04 2 471 49 50 ILE HG2 H 1.02 0.04 1 472 49 50 ILE HD1 H 0.62 0.04 1 473 49 50 ILE C C 176.21 0.5 1 474 49 50 ILE CA C 57.65 0.5 1 475 49 50 ILE CB C 35.46 0.5 1 476 49 50 ILE CG1 C 26.30 0.5 1 477 49 50 ILE CG2 C 16.45 0.5 1 478 49 50 ILE CD1 C 8.95 0.5 1 479 49 50 ILE N N 128.64 0.5 1 480 50 51 THR H H 8.56 0.04 1 481 50 51 THR HA H 5.11 0.04 1 482 50 51 THR HB H 3.86 0.04 1 483 50 51 THR HG2 H 1.08 0.04 1 484 50 51 THR C C 174.51 0.5 1 485 50 51 THR CA C 58.30 0.5 1 486 50 51 THR CB C 70.26 0.5 1 487 50 51 THR CG2 C 20.83 0.5 1 488 50 51 THR N N 118.32 0.5 1 489 51 52 SER H H 8.92 0.04 1 490 51 52 SER HA H 4.14 0.04 1 491 51 52 SER HB2 H 3.77 0.04 2 492 51 52 SER HB3 H 3.53 0.04 2 493 51 52 SER C C 177.20 0.5 1 494 51 52 SER CA C 57.96 0.5 1 495 51 52 SER CB C 62.91 0.5 1 496 51 52 SER N N 110.82 0.5 1 497 52 53 ARG H H 6.05 0.04 1 498 52 53 ARG HA H 4.21 0.04 1 499 52 53 ARG HB2 H 1.37 0.04 2 500 52 53 ARG HB3 H 1.19 0.04 2 501 52 53 ARG HG2 H 1.42 0.04 2 502 52 53 ARG HD2 H 3.08 0.04 2 503 52 53 ARG C C 173.39 0.5 1 504 52 53 ARG CA C 54.71 0.5 1 505 52 53 ARG CB C 30.10 0.5 1 506 52 53 ARG CG C 26.30 0.5 1 507 52 53 ARG CD C 41.92 0.5 1 508 52 53 ARG N N 125.36 0.5 1 509 53 54 TYR H H 7.52 0.04 1 510 53 54 TYR HA H 4.65 0.04 1 511 53 54 TYR HB2 H 2.93 0.04 2 512 53 54 TYR HB3 H 1.98 0.04 2 513 53 54 TYR C C 174.21 0.5 1 514 53 54 TYR CA C 55.49 0.5 1 515 53 54 TYR CB C 41.97 0.5 1 516 53 54 TYR N N 113.64 0.5 1 517 54 55 ASP H H 8.51 0.04 5 518 54 55 ASP HA H 5.13 0.04 1 519 54 55 ASP HB2 H 2.76 0.04 2 520 54 55 ASP HB3 H 2.59 0.04 2 521 54 55 ASP C C 176.09 0.5 1 522 54 55 ASP CA C 51.66 0.5 1 523 54 55 ASP CB C 41.58 0.5 1 524 54 55 ASP N N 120.20 0.5 1 525 55 56 GLY H H 8.84 0.04 1 526 55 56 GLY HA2 H 4.48 0.04 2 527 55 56 GLY HA3 H 4.01 0.04 2 528 55 56 GLY C C 170.93 0.5 1 529 55 56 GLY CA C 45.18 0.5 1 530 55 56 GLY N N 109.89 0.5 1 531 56 57 VAL H H 8.33 0.04 1 532 56 57 VAL HA H 4.80 0.04 1 533 56 57 VAL HB H 1.80 0.04 1 534 56 57 VAL HG1 H 0.92 0.04 2 535 56 57 VAL HG2 H 0.74 0.04 2 536 56 57 VAL C C 176.44 0.5 1 537 56 57 VAL CA C 59.47 0.5 1 538 56 57 VAL CB C 34.52 0.5 1 539 56 57 VAL CG1 C 20.52 0.5 2 540 56 57 VAL N N 119.73 0.5 1 541 57 58 ILE H H 9.20 0.04 1 542 57 58 ILE HA H 4.07 0.04 1 543 57 58 ILE HB H 2.41 0.04 1 544 57 58 ILE HG12 H 1.80 0.04 2 545 57 58 ILE HG13 H 1.24 0.04 2 546 57 58 ILE HG2 H 0.58 0.04 1 547 57 58 ILE HD1 H 0.70 0.04 1 548 57 58 ILE C C 176.26 0.5 1 549 57 58 ILE CA C 58.30 0.5 1 550 57 58 ILE CB C 34.24 0.5 1 551 57 58 ILE CG1 C 24.42 0.5 1 552 57 58 ILE CG2 C 16.77 0.5 1 553 57 58 ILE CD1 C 8.64 0.5 1 554 57 58 ILE N N 125.82 0.5 1 555 58 59 LYS H H 8.89 0.04 1 556 58 59 LYS HA H 4.57 0.04 1 557 58 59 LYS HB2 H 1.87 0.04 2 558 58 59 LYS HB3 H 1.43 0.04 2 559 58 59 LYS HG2 H 1.36 0.04 2 560 58 59 LYS HG3 H 1.28 0.04 2 561 58 59 LYS HD2 H 1.54 0.04 2 562 58 59 LYS HD3 H 1.67 0.04 2 563 58 59 LYS HE2 H 2.95 0.04 2 564 58 59 LYS HE3 H 2.76 0.04 2 565 58 59 LYS C C 175.85 0.5 1 566 58 59 LYS CA C 53.69 0.5 1 567 58 59 LYS CB C 32.52 0.5 1 568 58 59 LYS CG C 23.02 0.5 1 569 58 59 LYS CD C 25.99 0.5 1 570 58 59 LYS CE C 40.36 0.5 1 571 58 59 LYS N N 127.70 0.5 1 572 59 60 LYS H H 7.12 0.04 1 573 59 60 LYS HA H 4.32 0.04 1 574 59 60 LYS HB2 H 1.71 0.04 2 575 59 60 LYS HB3 H 1.28 0.04 2 576 59 60 LYS HG2 H 0.94 0.04 2 577 59 60 LYS HG3 H 0.23 0.04 2 578 59 60 LYS HD2 H 1.15 0.04 2 579 59 60 LYS HE2 H 2.12 0.04 2 580 59 60 LYS HE3 H 2.00 0.04 2 581 59 60 LYS C C 173.80 0.5 1 582 59 60 LYS CA C 55.46 0.5 1 583 59 60 LYS CB C 35.96 0.5 1 584 59 60 LYS CG C 23.80 0.5 1 585 59 60 LYS CD C 27.70 0.5 1 586 59 60 LYS CE C 40.83 0.5 1 587 59 60 LYS N N 116.45 0.5 1 588 60 61 LEU H H 8.83 0.04 1 589 60 61 LEU HA H 4.52 0.04 1 590 60 61 LEU HB2 H 1.29 0.04 2 591 60 61 LEU HB3 H 0.80 0.04 2 592 60 61 LEU HG H 0.66 0.04 1 593 60 61 LEU HD1 H 0.02 0.04 2 594 60 61 LEU HD2 H -0.31 0.04 2 595 60 61 LEU C C 177.79 0.5 1 596 60 61 LEU CA C 53.28 0.5 1 597 60 61 LEU CB C 40.96 0.5 1 598 60 61 LEU CG C 26.45 0.5 1 599 60 61 LEU CD1 C 22.70 0.5 2 600 60 61 LEU CD2 C 26.61 0.5 2 601 60 61 LEU N N 126.29 0.5 1 602 61 62 TYR H H 8.06 0.04 1 603 61 62 TYR HA H 3.82 0.04 1 604 61 62 TYR HB2 H 2.66 0.04 2 605 61 62 TYR HB3 H 2.40 0.04 2 606 61 62 TYR C C 173.98 0.5 1 607 61 62 TYR CA C 60.41 0.5 1 608 61 62 TYR CB C 37.29 0.5 1 609 61 62 TYR N N 117.86 0.5 1 610 62 63 TYR H H 7.04 0.04 1 611 62 63 TYR HA H 5.12 0.04 1 612 62 63 TYR HB2 H 3.67 0.04 2 613 62 63 TYR HB3 H 2.65 0.04 2 614 62 63 TYR C C 175.62 0.5 1 615 62 63 TYR CA C 55.80 0.5 1 616 62 63 TYR CB C 43.77 0.5 1 617 62 63 TYR N N 110.82 0.5 1 618 63 64 ASN H H 9.66 0.04 1 619 63 64 ASN HA H 5.12 0.04 1 620 63 64 ASN HB2 H 2.92 0.04 2 621 63 64 ASN HB3 H 2.79 0.04 2 622 63 64 ASN HD21 H 7.98 0.04 1 623 63 64 ASN HD22 H 6.96 0.04 1 624 63 64 ASN C C 175.15 0.5 1 625 63 64 ASN CA C 50.49 0.5 1 626 63 64 ASN CB C 39.71 0.5 1 627 63 64 ASN N N 121.61 0.5 1 628 63 64 ASN ND2 N 114.10 0.5 1 629 64 65 LEU H H 8.39 0.04 1 630 64 65 LEU HA H 3.74 0.04 1 631 64 65 LEU HB2 H 1.68 0.04 2 632 64 65 LEU HB3 H 1.43 0.04 2 633 64 65 LEU HG H 1.84 0.04 1 634 64 65 LEU HD1 H 1.00 0.04 2 635 64 65 LEU HD2 H 0.83 0.04 2 636 64 65 LEU C C 177.61 0.5 1 637 64 65 LEU CA C 56.09 0.5 1 638 64 65 LEU CB C 40.41 0.5 1 639 64 65 LEU CG C 25.67 0.5 1 640 64 65 LEU CD1 C 22.70 0.5 2 641 64 65 LEU CD2 C 24.27 0.5 2 642 64 65 LEU N N 117.86 0.5 1 643 65 66 ASP H H 9.04 0.04 1 644 65 66 ASP HA H 4.11 0.04 1 645 65 66 ASP HB2 H 3.00 0.04 2 646 65 66 ASP HB3 H 2.83 0.04 2 647 65 66 ASP C C 175.27 0.5 1 648 65 66 ASP CA C 56.04 0.5 1 649 65 66 ASP CB C 38.22 0.5 1 650 65 66 ASP N N 116.92 0.5 1 651 66 67 ASP H H 7.65 0.04 1 652 66 67 ASP HA H 4.71 0.04 1 653 66 67 ASP HB2 H 3.16 0.04 2 654 66 67 ASP HB3 H 2.85 0.04 2 655 66 67 ASP C C 175.27 0.5 1 656 66 67 ASP CA C 53.54 0.5 1 657 66 67 ASP CB C 41.58 0.5 1 658 66 67 ASP N N 118.79 0.5 1 659 67 68 ILE H H 7.89 0.04 1 660 67 68 ILE HA H 4.29 0.04 1 661 67 68 ILE HB H 1.58 0.04 1 662 67 68 ILE HG12 H 1.42 0.04 2 663 67 68 ILE HG13 H 1.13 0.04 2 664 67 68 ILE HG2 H 0.34 0.04 1 665 67 68 ILE HD1 H 0.69 0.04 1 666 67 68 ILE C C 174.04 0.5 1 667 67 68 ILE CA C 58.54 0.5 1 668 67 68 ILE CB C 36.90 0.5 1 669 67 68 ILE CG1 C 26.61 0.5 1 670 67 68 ILE CG2 C 16.61 0.5 1 671 67 68 ILE CD1 C 10.99 0.5 1 672 67 68 ILE N N 118.79 0.5 1 673 68 69 ALA H H 8.66 0.04 1 674 68 69 ALA HA H 4.02 0.04 1 675 68 69 ALA HB H 0.15 0.04 1 676 68 69 ALA C C 175.79 0.5 1 677 68 69 ALA CA C 48.93 0.5 1 678 68 69 ALA CB C 19.79 0.5 1 679 68 69 ALA N N 126.76 0.5 1 680 69 70 TYR H H 6.49 0.04 1 681 69 70 TYR HA H 4.93 0.04 1 682 69 70 TYR HB2 H 3.11 0.04 2 683 69 70 TYR HB3 H 2.45 0.04 2 684 69 70 TYR C C 177.49 0.5 1 685 69 70 TYR CA C 55.80 0.5 1 686 69 70 TYR CB C 39.47 0.5 1 687 69 70 TYR N N 115.51 0.5 1 688 70 71 VAL H H 8.36 0.04 1 689 70 71 VAL HA H 3.38 0.04 1 690 70 71 VAL HB H 1.93 0.04 1 691 70 71 VAL HG1 H 0.95 0.04 2 692 70 71 VAL HG2 H 0.85 0.04 2 693 70 71 VAL C C 176.67 0.5 1 694 70 71 VAL CA C 64.01 0.5 1 695 70 71 VAL CB C 31.09 0.5 1 696 70 71 VAL CG1 C 20.67 0.5 2 697 70 71 VAL CG2 C 19.74 0.5 2 698 70 71 VAL N N 126.29 0.5 1 699 71 72 GLY H H 9.26 0.04 1 700 71 72 GLY HA2 H 4.39 0.04 2 701 71 72 GLY HA3 H 3.68 0.04 2 702 71 72 GLY C C 173.51 0.5 1 703 71 72 GLY CA C 43.85 0.5 1 704 71 72 GLY N N 114.57 0.5 1 705 72 73 LYS H H 7.52 0.04 1 706 72 73 LYS HA H 4.89 0.04 1 707 72 73 LYS HB2 H 2.02 0.04 2 708 72 73 LYS HB3 H 1.73 0.04 2 709 72 73 LYS HE2 H 2.91 0.04 2 710 72 73 LYS HE3 H 2.93 0.04 2 711 72 73 LYS C C 175.44 0.5 1 712 72 73 LYS CA C 52.03 0.5 1 713 72 73 LYS CB C 31.09 0.5 1 714 72 73 LYS CG C 24.42 0.5 1 715 72 73 LYS CD C 27.55 0.5 1 716 72 73 LYS CE C 41.30 0.5 1 717 72 73 LYS N N 117.39 0.5 1 718 73 74 PRO HA H 3.74 0.04 1 719 73 74 PRO HB2 H 1.16 0.04 2 720 73 74 PRO HB3 H 0.31 0.04 2 721 73 74 PRO HG2 H 1.42 0.04 2 722 73 74 PRO HG3 H 1.76 0.04 2 723 73 74 PRO HD2 H 3.73 0.04 2 724 73 74 PRO HD3 H 3.46 0.04 1 725 73 74 PRO C C 173.51 0.5 1 726 73 74 PRO CA C 63.38 0.5 1 727 73 74 PRO CB C 30.33 0.5 1 728 73 74 PRO CG C 26.92 0.5 1 729 73 74 PRO CD C 49.89 0.5 1 730 74 75 LEU H H 9.20 0.04 1 731 74 75 LEU HA H 4.89 0.04 1 732 74 75 LEU HB2 H 1.96 0.04 2 733 74 75 LEU HB3 H 1.63 0.04 2 734 74 75 LEU HD1 H 0.96 0.04 2 735 74 75 LEU HD2 H 0.94 0.04 2 736 74 75 LEU C C 176.73 0.5 1 737 74 75 LEU CA C 56.04 0.5 1 738 74 75 LEU CB C 45.80 0.5 1 739 74 75 LEU CG C 26.14 0.5 1 740 74 75 LEU CD1 C 24.42 0.5 2 741 74 75 LEU CD2 C 24.11 0.5 2 742 74 75 LEU N N 121.14 0.5 1 743 75 76 VAL H H 7.61 0.04 1 744 75 76 VAL HA H 5.60 0.04 1 745 75 76 VAL HB H 2.46 0.04 1 746 75 76 VAL HG1 H 1.26 0.04 2 747 75 76 VAL HG2 H 1.07 0.04 2 748 75 76 VAL C C 174.62 0.5 1 749 75 76 VAL CA C 57.68 0.5 1 750 75 76 VAL CB C 35.77 0.5 1 751 75 76 VAL CG1 C 24.11 0.5 2 752 75 76 VAL CG2 C 20.20 0.5 2 753 75 76 VAL N N 106.60 0.5 1 754 76 77 ASP H H 8.42 0.04 1 755 76 77 ASP HA H 5.88 0.04 1 756 76 77 ASP HB2 H 2.46 0.04 2 757 76 77 ASP HB3 H 2.27 0.04 2 758 76 77 ASP C C 176.56 0.5 1 759 76 77 ASP CA C 52.29 0.5 1 760 76 77 ASP CB C 41.97 0.5 1 761 76 77 ASP N N 120.67 0.5 1 762 77 78 ILE H H 9.30 0.04 1 763 77 78 ILE HA H 4.80 0.04 1 764 77 78 ILE HB H 1.33 0.04 1 765 77 78 ILE HG12 H 1.48 0.04 2 766 77 78 ILE HG13 H 0.67 0.04 2 767 77 78 ILE HG2 H 0.46 0.04 1 768 77 78 ILE HD1 H 0.54 0.04 1 769 77 78 ILE C C 173.74 0.5 1 770 77 78 ILE CA C 58.62 0.5 1 771 77 78 ILE CB C 40.88 0.5 1 772 77 78 ILE CG1 C 27.55 0.5 1 773 77 78 ILE CG2 C 15.20 0.5 1 774 77 78 ILE CD1 C 13.17 0.5 1 775 77 78 ILE N N 122.54 0.5 1 776 78 79 GLU H H 9.55 0.04 1 777 78 79 GLU HA H 4.85 0.04 1 778 78 79 GLU HB2 H 1.97 0.04 2 779 78 79 GLU HB3 H 1.70 0.04 2 780 78 79 GLU HG2 H 1.82 0.04 2 781 78 79 GLU C C 175.74 0.5 1 782 78 79 GLU CA C 54.21 0.5 1 783 78 79 GLU CB C 30.41 0.5 1 784 78 79 GLU CG C 35.21 0.5 1 785 78 79 GLU N N 129.11 0.5 1 786 79 80 THR H H 8.89 0.04 1 787 79 80 THR HA H 4.91 0.04 1 788 79 80 THR HB H 4.15 0.04 1 789 79 80 THR HG2 H 1.00 0.04 1 790 79 80 THR C C 173.16 0.5 1 791 79 80 THR CA C 59.24 0.5 1 792 79 80 THR CB C 69.94 0.5 1 793 79 80 THR CG2 C 19.27 0.5 1 794 79 80 THR N N 122.07 0.5 1 795 80 81 GLU H H 8.64 0.04 1 796 80 81 GLU HA H 4.41 0.04 1 797 80 81 GLU HB2 H 2.12 0.04 2 798 80 81 GLU HB3 H 1.87 0.04 2 799 80 81 GLU HG2 H 1.88 0.04 2 800 80 81 GLU HG3 H 2.28 0.04 2 801 80 81 GLU C C 176.38 0.5 1 802 80 81 GLU CA C 55.18 0.5 1 803 80 81 GLU CB C 30.10 0.5 1 804 80 81 GLU CG C 35.05 0.5 1 805 80 81 GLU N N 122.07 0.5 1 806 81 82 ALA H H 8.32 0.04 1 807 81 82 ALA HA H 4.30 0.04 1 808 81 82 ALA HB H 1.37 0.04 1 809 81 82 ALA C C 177.20 0.5 1 810 81 82 ALA CA C 51.66 0.5 1 811 81 82 ALA CB C 18.61 0.5 1 812 81 82 ALA N N 123.95 0.5 1 813 82 83 LEU H H 8.15 0.04 1 814 82 83 LEU HA H 4.31 0.04 1 815 82 83 LEU HB2 H 1.57 0.04 2 816 82 83 LEU HB3 H 1.42 0.04 2 817 82 83 LEU HG H 1.11 0.04 1 818 82 83 LEU HD1 H 0.68 0.04 2 819 82 83 LEU HD2 H 0.33 0.04 2 820 82 83 LEU C C 176.26 0.5 1 821 82 83 LEU CA C 54.50 0.5 1 822 82 83 LEU CB C 41.49 0.5 1 823 82 83 LEU CG C 26.14 0.5 1 824 82 83 LEU CD1 C 23.95 0.5 2 825 82 83 LEU CD2 C 22.55 0.5 2 826 82 83 LEU N N 120.20 0.5 1 827 83 84 LYS H H 7.73 0.04 1 828 83 84 LYS C C 181.01 0.5 1 829 83 84 LYS CA C 56.40 0.5 1 830 83 84 LYS CB C 32.96 0.5 1 831 83 84 LYS N N 125.82 0.5 1 832 84 85 ASP H H 8.16 0.04 1 833 84 85 ASP HA H 4.29 0.04 1 834 84 85 ASP HB2 H 2.71 0.04 2 835 84 85 ASP HB3 H 2.60 0.04 2 836 84 85 ASP C C 176.15 0.5 1 837 84 85 ASP CA C 53.69 0.5 1 838 84 85 ASP CB C 40.10 0.5 1 839 84 85 ASP N N 120.20 0.5 1 840 85 86 LEU H H 8.05 0.04 1 841 85 86 LEU HA H 4.24 0.04 1 842 85 86 LEU HB2 H 1.55 0.04 2 843 85 86 LEU HD1 H 0.85 0.04 2 844 85 86 LEU HD2 H 0.81 0.04 2 845 85 86 LEU C C 177.49 0.5 1 846 85 86 LEU CA C 54.53 0.5 1 847 85 86 LEU CB C 41.35 0.5 1 848 85 86 LEU CG C 25.83 0.5 1 849 85 86 LEU CD1 C 24.11 0.5 2 850 85 86 LEU CD2 C 22.39 0.5 2 851 85 86 LEU N N 121.14 0.5 1 852 86 87 GLU H H 8.24 0.04 1 853 86 87 GLU HA H 4.11 0.04 1 854 86 87 GLU HB2 H 1.91 0.04 2 855 86 87 GLU HG2 H 2.21 0.04 2 856 86 87 GLU C C 176.32 0.5 1 857 86 87 GLU CA C 55.78 0.5 1 858 86 87 GLU CB C 29.52 0.5 1 859 86 87 GLU CG C 35.05 0.5 1 860 86 87 GLU N N 119.73 0.5 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 457 209 '517,224' stop_ save_