data_15268 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure and Dynamics of Human Apolipoprotein C-III ; _BMRB_accession_number 15268 _BMRB_flat_file_name bmr15268.str _Entry_type original _Submission_date 2007-05-28 _Accession_date 2007-05-28 _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 Gangabadage Chinthaka S. . 2 Zdunek Janusz . . 3 Tessari Marco . . 4 Nilsson Solveig . . 5 Olivecrona Gunilla . . 6 Wijmenga Sybren S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 152 "13C chemical shifts" 231 "15N chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-02 update BMRB 'complete entry citation' 2008-06-12 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure and Dynamics of Human Apolipoprotein CIII' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18408013 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gangabadage Chinthaka S. . 2 Zdunek Janusz . . 3 Tessari Marco . . 4 Nilsson Solveig . . 5 Olivecrona Gunilla . . 6 Wijmenga Sybren S. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 283 _Journal_issue 25 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 17416 _Page_last 17427 _Year 2008 _Details . loop_ _Keyword ApoCIII apolipoprotein dynamics NMR receptor structure stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ApoCIII _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ApoCIII $Apolipoprotein_CIII stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Apolipoprotein_CIII _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Apolipoprotein_CIII _Molecular_mass 8775.728 _Mol_thiol_state 'not present' loop_ _Biological_function 'inhibits lipoproteinlipase (LPL) and LDL receptor binding of lipoproteins' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 79 _Mol_residue_sequence ; SEAEDASLLSFMQGYMKHAT KTAKDALSSVQESQVAQQAR GWVTDGFSSLKDYWSTVKDK FSEFWDLDPEVRPTSAVAA ; loop_ _Residue_seq_code _Residue_label 1 SER 2 GLU 3 ALA 4 GLU 5 ASP 6 ALA 7 SER 8 LEU 9 LEU 10 SER 11 PHE 12 MET 13 GLN 14 GLY 15 TYR 16 MET 17 LYS 18 HIS 19 ALA 20 THR 21 LYS 22 THR 23 ALA 24 LYS 25 ASP 26 ALA 27 LEU 28 SER 29 SER 30 VAL 31 GLN 32 GLU 33 SER 34 GLN 35 VAL 36 ALA 37 GLN 38 GLN 39 ALA 40 ARG 41 GLY 42 TRP 43 VAL 44 THR 45 ASP 46 GLY 47 PHE 48 SER 49 SER 50 LEU 51 LYS 52 ASP 53 TYR 54 TRP 55 SER 56 THR 57 VAL 58 LYS 59 ASP 60 LYS 61 PHE 62 SER 63 GLU 64 PHE 65 TRP 66 ASP 67 LEU 68 ASP 69 PRO 70 GLU 71 VAL 72 ARG 73 PRO 74 THR 75 SER 76 ALA 77 VAL 78 ALA 79 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-16 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 2JQ3 "Structure And Dynamics Of Human Apolipoprotein C-Iii" 100.00 79 100.00 100.00 1.94e-48 EMBL CAA25233 "apoCIII protein [Homo sapiens]" 100.00 99 100.00 100.00 1.03e-48 EMBL CAA25644 "pre-apolipoprotein CIII [Homo sapiens]" 100.00 99 100.00 100.00 1.03e-48 EMBL CAA25648 "apo CIII [Homo sapiens]" 100.00 99 100.00 100.00 1.03e-48 EMBL CAA26895 "apolipoprotein [Homo sapiens]" 100.00 99 100.00 100.00 1.03e-48 GB AAA51760 "apolipoprotein C-III precursor [Homo sapiens]" 100.00 99 100.00 100.00 1.03e-48 GB AAA51761 "apolipoprotein C-III precursor [Homo sapiens]" 100.00 99 100.00 100.00 1.03e-48 GB AAB59372 "apolipoprotein C-III [Homo sapiens]" 100.00 99 98.73 98.73 5.80e-48 GB AAB59515 "preapolipoprotein C-III [Homo sapiens]" 100.00 99 100.00 100.00 1.03e-48 GB AAH27977 "Apolipoprotein C-III [Homo sapiens]" 100.00 99 100.00 100.00 1.03e-48 PRF 1204193A "lipoprotein CIII" 100.00 79 100.00 100.00 1.94e-48 REF NP_000031 "apolipoprotein C-III precursor [Homo sapiens]" 100.00 99 100.00 100.00 1.03e-48 REF XP_004052228 "PREDICTED: apolipoprotein C-III isoform 1 [Gorilla gorilla gorilla]" 100.00 99 97.47 97.47 6.35e-47 REF XP_004052229 "PREDICTED: apolipoprotein C-III isoform 2 [Gorilla gorilla gorilla]" 100.00 117 97.47 97.47 1.58e-46 SP P02656 "RecName: Full=Apolipoprotein C-III; Short=Apo-CIII; Short=ApoC-III; AltName: Full=Apolipoprotein C3; Flags: Precursor" 100.00 99 100.00 100.00 1.03e-48 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Apolipoprotein_CIII 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 $Apolipoprotein_CIII 'recombinant technology' . Escherichia coli . pET23b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details SDS-micelle loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Apolipoprotein_CIII 0.5 mM '[U-13C; U-15N]' SDS_d25 180 mM [U-2H] 'Sodium acetate buffer' 10 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type micelle _Details 'SDS-micelle "in 4 % stretched polyacrylamide gel 37.5:1 w/w acrlamide:bisacrylamide"' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Apolipoprotein_CIII 0.5 mM '[U-13C; U-15N]' SDS_d25 180 mM [U-2H] 'Sodium acetate buffer' 50 mM . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details 'NMR spectra processing' save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'backbone torsion angles from chemical shifts' stop_ _Details 'Derivation of torsion angles via CA,CB chemical shifts' save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.10 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'Restr. MD caclulations' stop_ _Details . save_ save_Monte_Carlo_script _Saveframe_category software _Name Monte_Carlo_script _Version . loop_ _Vendor _Address _Electronic_address 'S.Wijmenga (unpublished)' . . stop_ loop_ _Task 'Monte Carlo simulation to fit helical structures to experimental RDCs using dipolar waves formulation of RDCs' stop_ _Details . save_ save_Protein_Constructor _Saveframe_category software _Name 'Protein Constructor' _Version . loop_ _Vendor _Address _Electronic_address 'under development)' . . stop_ loop_ _Task 'Caclulations of hydropobic moment directions' 'Inverse kinematic for junction of helices, RDC simulation' 'Program for positioning helices on the micelle' stop_ _Details 'currently under development' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details 'Equipped with triple resonance (1H/13C/15N) with XYZ gradient capabilities' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details 'Equipped with triple resonance (1H/13C/15N) with XYZ gradient capabilities' save_ ############################# # NMR applied experiments # ############################# save_CBCA(CO)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HNHA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label $sample_1 save_ save_15N_NOESY_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY HSQC' _Sample_label $sample_1 save_ save_15N_HSQC_NOESY_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC NOESY HSQC' _Sample_label $sample_1 save_ save_[15N,1H]_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '[15N,1H] HSQC' _Sample_label $sample_1 save_ save_IPAP_[15N,1H]_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'IPAP [15N,1H] HSQC' _Sample_label $sample_1 save_ save_IPAP_[15N,1H]_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'IPAP [15N,1H] HSQC' _Sample_label $sample_1 save_ save_15N_NOE_10 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOE' _Sample_label $sample_1 save_ save_15N_NOE_11 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOE' _Sample_label $sample_1 save_ save_15N_T1_12 _Saveframe_category NMR_applied_experiment _Experiment_name '15N T1' _Sample_label $sample_1 save_ save_15N_T1_13 _Saveframe_category NMR_applied_experiment _Experiment_name '15N T1' _Sample_label $sample_1 save_ save_15N_T1rho_14 _Saveframe_category NMR_applied_experiment _Experiment_name '15N T1rho' _Sample_label $sample_1 save_ save_15N_T1rho_15 _Saveframe_category NMR_applied_experiment _Experiment_name '15N T1rho' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.3 . M pH 5.0 . pH pressure 1 . atm temperature 315.7 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.3 . M pH 5.0 . pH pressure 1 . atm temperature 315.7 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label CBCA(CO)NH HNCACB HNCO stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name ApoCIII _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 SER CA C 57.541 0.30 1 2 1 1 SER CB C 63.320 0.30 1 3 2 2 GLU H H 8.776 0.02 1 4 2 2 GLU HA H 4.415 0.02 1 5 2 2 GLU C C 171.203 0.30 1 6 2 2 GLU CA C 56.971 0.30 1 7 2 2 GLU CB C 29.269 0.30 1 8 2 2 GLU N N 121.323 0.40 1 9 3 3 ALA H H 8.283 0.02 1 10 3 3 ALA HA H 4.317 0.02 1 11 3 3 ALA C C 176.007 0.30 1 12 3 3 ALA CA C 53.244 0.30 1 13 3 3 ALA CB C 19.153 0.30 1 14 3 3 ALA N N 123.378 0.40 1 15 4 4 GLU H H 8.109 0.02 1 16 4 4 GLU HA H 4.366 0.02 1 17 4 4 GLU C C 177.975 0.30 1 18 4 4 GLU CA C 56.850 0.30 1 19 4 4 GLU CB C 29.078 0.30 1 20 4 4 GLU N N 118.121 0.40 1 21 5 5 ASP H H 8.201 0.02 1 22 5 5 ASP HA H 4.659 0.02 1 23 5 5 ASP C C 176.393 0.30 1 24 5 5 ASP CA C 54.166 0.30 1 25 5 5 ASP CB C 39.422 0.30 1 26 5 5 ASP N N 119.089 0.40 1 27 6 6 ALA H H 8.045 0.02 1 28 6 6 ALA HA H 4.376 0.02 1 29 6 6 ALA C C 175.403 0.30 1 30 6 6 ALA CA C 53.166 0.30 1 31 6 6 ALA CB C 19.232 0.30 1 32 6 6 ALA N N 123.242 0.40 1 33 7 7 SER H H 8.168 0.02 1 34 7 7 SER HA H 4.543 0.02 1 35 7 7 SER C C 177.957 0.30 1 36 7 7 SER CA C 59.090 0.30 1 37 7 7 SER CB C 64.084 0.30 1 38 7 7 SER N N 115.046 0.40 1 39 8 8 LEU H H 8.410 0.02 1 40 8 8 LEU HA H 4.297 0.02 1 41 8 8 LEU C C 175.818 0.30 1 42 8 8 LEU CA C 58.225 0.30 1 43 8 8 LEU CB C 42.057 0.30 1 44 8 8 LEU N N 124.101 0.40 1 45 9 9 LEU H H 8.007 0.02 1 46 9 9 LEU HA H 4.245 0.02 1 47 9 9 LEU C C 178.573 0.30 1 48 9 9 LEU CA C 57.976 0.30 1 49 9 9 LEU CB C 41.475 0.30 1 50 9 9 LEU N N 117.546 0.40 1 51 10 10 SER H H 7.979 0.02 1 52 10 10 SER HA H 4.320 0.02 1 53 10 10 SER C C 178.812 0.30 1 54 10 10 SER CA C 61.538 0.30 1 55 10 10 SER CB C 62.776 0.30 1 56 10 10 SER N N 114.105 0.40 1 57 11 11 PHE H H 8.046 0.30 1 58 11 11 PHE HA H 4.439 0.02 1 59 11 11 PHE C C 177.370 0.30 1 60 11 11 PHE CA C 60.823 0.30 1 61 11 11 PHE CB C 39.190 0.30 1 62 11 11 PHE N N 122.342 0.40 1 63 12 12 MET H H 8.260 0.02 1 64 12 12 MET HA H 4.303 0.02 1 65 12 12 MET C C 177.760 0.30 1 66 12 12 MET CA C 58.034 0.30 1 67 12 12 MET CB C 32.703 0.30 1 68 12 12 MET N N 118.124 0.40 1 69 13 13 GLN H H 8.371 0.02 1 70 13 13 GLN HA H 4.082 0.02 1 71 13 13 GLN C C 177.866 0.30 1 72 13 13 GLN CA C 59.149 0.30 1 73 13 13 GLN CB C 28.792 0.30 1 74 13 13 GLN N N 118.154 0.40 1 75 14 14 GLY H H 8.029 0.02 1 76 14 14 GLY HA2 H 3.916 0.02 1 77 14 14 GLY C C 178.079 0.30 1 78 14 14 GLY CA C 46.795 0.30 1 79 14 14 GLY N N 106.304 0.40 1 80 15 15 TYR H H 7.950 0.02 1 81 15 15 TYR HA H 4.307 0.02 1 82 15 15 TYR C C 175.811 0.30 1 83 15 15 TYR CA C 61.112 0.30 1 84 15 15 TYR CB C 39.251 0.30 1 85 15 15 TYR N N 121.528 0.40 1 86 16 16 MET H H 8.199 0.02 1 87 16 16 MET HA H 4.307 0.02 1 88 16 16 MET C C 177.685 0.30 1 89 16 16 MET CA C 57.476 0.30 1 90 16 16 MET CB C 32.342 0.30 1 91 16 16 MET N N 117.173 0.40 1 92 17 17 LYS H H 7.924 0.02 1 93 17 17 LYS HA H 4.190 0.02 1 94 17 17 LYS C C 177.849 0.30 1 95 17 17 LYS CA C 58.393 0.30 1 96 17 17 LYS CB C 32.311 0.30 1 97 17 17 LYS N N 118.640 0.40 1 98 18 18 HIS H H 7.889 0.02 1 99 18 18 HIS HA H 4.542 0.02 1 100 18 18 HIS C C 177.796 0.30 1 101 18 18 HIS CA C 56.698 0.30 1 102 18 18 HIS CB C 28.505 0.30 1 103 18 18 HIS N N 116.031 0.40 1 104 19 19 ALA H H 8.144 0.02 1 105 19 19 ALA HA H 4.282 0.02 1 106 19 19 ALA C C 178.213 0.30 1 107 19 19 ALA CA C 54.166 0.30 1 108 19 19 ALA CB C 19.133 0.30 1 109 19 19 ALA N N 123.402 0.40 1 110 20 20 THR H H 8.186 0.02 1 111 20 20 THR HA H 4.128 0.02 1 112 20 20 THR C C 178.380 0.30 1 113 20 20 THR CA C 64.460 0.30 1 114 20 20 THR CB C 69.213 0.30 1 115 20 20 THR N N 111.155 0.40 1 116 21 21 LYS H H 7.715 0.02 1 117 21 21 LYS HA H 4.349 0.02 1 118 21 21 LYS C C 175.517 0.30 1 119 21 21 LYS CA C 58.000 0.30 1 120 21 21 LYS CB C 32.848 0.30 1 121 21 21 LYS N N 121.662 0.40 1 122 22 22 THR H H 8.000 0.30 1 123 22 22 THR HA H 4.297 0.30 1 124 22 22 THR C C 177.240 0.30 1 125 22 22 THR CA C 64.040 0.30 1 126 22 22 THR CB C 69.733 0.30 1 127 22 22 THR N N 113.812 0.40 1 128 23 23 ALA H H 8.412 0.02 1 129 23 23 ALA HA H 4.122 0.02 1 130 23 23 ALA C C 175.964 0.30 1 131 23 23 ALA CA C 55.316 0.30 1 132 23 23 ALA CB C 18.618 0.30 1 133 23 23 ALA N N 123.778 0.40 1 134 24 24 LYS H H 8.205 0.02 1 135 24 24 LYS HA H 3.975 0.02 1 136 24 24 LYS C C 178.579 0.30 1 137 24 24 LYS CA C 59.821 0.30 1 138 24 24 LYS CB C 32.287 0.30 1 139 24 24 LYS N N 116.572 0.40 1 140 25 25 ASP H H 8.162 0.02 1 141 25 25 ASP HA H 4.633 0.02 1 142 25 25 ASP C C 178.849 0.30 1 143 25 25 ASP CA C 56.667 0.30 1 144 25 25 ASP CB C 39.431 0.30 1 145 25 25 ASP N N 119.217 0.40 1 146 26 26 ALA H H 8.144 0.02 1 147 26 26 ALA HA H 4.297 0.02 1 148 26 26 ALA C C 175.378 0.30 1 149 26 26 ALA CA C 54.877 0.30 1 150 26 26 ALA CB C 18.648 0.30 1 151 26 26 ALA N N 123.402 0.40 1 152 27 27 LEU H H 8.203 0.02 1 153 27 27 LEU HA H 4.149 0.02 1 154 27 27 LEU C C 179.408 0.30 1 155 27 27 LEU CA C 57.457 0.30 1 156 27 27 LEU CB C 41.794 0.30 1 157 27 27 LEU N N 117.567 0.40 1 158 28 28 SER H H 8.010 0.02 1 159 28 28 SER HA H 4.348 0.02 1 160 28 28 SER C C 178.515 0.30 1 161 28 28 SER CA C 61.275 0.30 1 162 28 28 SER CB C 63.339 0.30 1 163 28 28 SER N N 113.313 0.40 1 164 29 29 SER H H 7.899 0.02 1 165 29 29 SER HA H 4.483 0.02 1 166 29 29 SER C C 176.227 0.30 1 167 29 29 SER CA C 60.684 0.30 1 168 29 29 SER CB C 63.720 0.30 1 169 29 29 SER N N 116.193 0.40 1 170 30 30 VAL H H 7.832 0.02 1 171 30 30 VAL HA H 4.131 0.02 1 172 30 30 VAL C C 175.982 0.30 1 173 30 30 VAL CA C 64.518 0.30 1 174 30 30 VAL CB C 32.102 0.30 1 175 30 30 VAL N N 120.035 0.40 1 176 31 31 GLN H H 8.252 0.02 1 177 31 31 GLN HA H 4.222 0.02 1 178 31 31 GLN C C 177.403 0.30 1 179 31 31 GLN CA C 57.904 0.30 1 180 31 31 GLN CB C 29.119 0.30 1 181 31 31 GLN N N 120.710 0.40 1 182 32 32 GLU H H 8.049 0.02 1 183 32 32 GLU HA H 4.320 0.02 1 184 32 32 GLU C C 176.734 0.30 1 185 32 32 GLU CA C 57.116 0.30 1 186 32 32 GLU CB C 28.505 0.30 1 187 32 32 GLU N N 117.872 0.40 1 188 33 33 SER H H 7.973 0.02 1 189 33 33 SER HA H 4.454 0.02 1 190 33 33 SER C C 176.505 0.30 1 191 33 33 SER CA C 59.379 0.30 1 192 33 33 SER CB C 64.359 0.30 1 193 33 33 SER N N 115.021 0.40 1 194 34 34 GLN H H 8.379 0.02 1 195 34 34 GLN HA H 4.249 0.02 1 196 34 34 GLN C C 175.446 0.30 1 197 34 34 GLN CA C 58.287 0.30 1 198 34 34 GLN CB C 28.507 0.30 1 199 34 34 GLN N N 121.821 0.40 1 200 35 35 VAL H H 7.885 0.02 1 201 35 35 VAL HA H 3.890 0.02 1 202 35 35 VAL C C 178.220 0.30 1 203 35 35 VAL CA C 65.572 0.30 1 204 35 35 VAL CB C 31.809 0.30 1 205 35 35 VAL N N 118.193 0.40 1 206 36 36 ALA H H 7.941 0.02 1 207 36 36 ALA HA H 4.017 0.02 1 208 36 36 ALA C C 175.366 0.30 1 209 36 36 ALA CA C 55.299 0.30 1 210 36 36 ALA CB C 18.710 0.30 1 211 36 36 ALA N N 121.942 0.40 1 212 37 37 GLN H H 7.771 0.02 1 213 37 37 GLN HA H 4.072 0.02 1 214 37 37 GLN C C 179.036 0.30 1 215 37 37 GLN CA C 58.656 0.30 1 216 37 37 GLN CB C 28.583 0.30 1 217 37 37 GLN N N 115.154 0.40 1 218 38 38 GLN H H 8.057 0.02 1 219 38 38 GLN HA H 4.161 0.02 1 220 38 38 GLN C C 178.965 0.30 1 221 38 38 GLN CA C 57.879 0.30 1 222 38 38 GLN CB C 28.936 0.30 1 223 38 38 GLN N N 119.273 0.40 1 224 39 39 ALA H H 8.226 0.02 1 225 39 39 ALA HA H 3.878 0.02 1 226 39 39 ALA C C 178.002 0.30 1 227 39 39 ALA CA C 54.780 0.30 1 228 39 39 ALA CB C 18.626 0.30 1 229 39 39 ALA N N 121.849 0.40 1 230 40 40 ARG H H 8.078 0.02 1 231 40 40 ARG HA H 4.519 0.02 1 232 40 40 ARG C C 178.581 0.30 1 233 40 40 ARG CA C 59.438 0.30 1 234 40 40 ARG CB C 30.064 0.30 1 235 40 40 ARG N N 116.166 0.40 1 236 41 41 GLY H H 7.962 0.02 1 237 41 41 GLY HA2 H 3.965 0.02 1 238 41 41 GLY C C 178.678 0.30 1 239 41 41 GLY CA C 46.734 0.30 1 240 41 41 GLY N N 106.758 0.30 1 241 42 42 TRP H H 7.941 0.40 1 242 42 42 TRP HA H 4.027 0.02 1 243 42 42 TRP C C 176.967 0.30 1 244 42 42 TRP CA C 59.749 0.30 1 245 42 42 TRP CB C 29.555 0.30 1 246 42 42 TRP N N 121.942 0.40 1 247 43 43 VAL H H 8.025 0.40 1 248 43 43 VAL HA H 3.848 0.02 1 249 43 43 VAL C C 178.333 0.30 1 250 43 43 VAL CA C 65.233 0.30 1 251 43 43 VAL CB C 32.013 0.30 1 252 43 43 VAL N N 116.325 0.40 1 253 44 44 THR H H 7.969 0.02 1 254 44 44 THR HA H 4.239 0.02 1 255 44 44 THR C C 177.224 0.30 1 256 44 44 THR CA C 65.189 0.30 1 257 44 44 THR CB C 69.255 0.30 1 258 44 44 THR N N 113.656 0.40 1 259 45 45 ASP H H 8.195 0.02 1 260 45 45 ASP HA H 4.759 0.02 1 261 45 45 ASP C C 176.240 0.30 1 262 45 45 ASP CA C 55.102 0.30 1 263 45 45 ASP CB C 39.325 0.30 1 264 45 45 ASP N N 120.741 0.40 1 265 46 46 GLY H H 8.193 0.02 1 266 46 46 GLY HA2 H 3.809 0.02 1 267 46 46 GLY C C 177.272 0.30 1 268 46 46 GLY CA C 46.513 0.30 1 269 46 46 GLY N N 108.690 0.40 1 270 47 47 PHE H H 8.371 0.02 1 271 47 47 PHE HA H 4.448 0.02 1 272 47 47 PHE C C 174.681 0.30 1 273 47 47 PHE CA C 60.145 0.30 1 274 47 47 PHE CB C 38.825 0.30 1 275 47 47 PHE N N 119.504 0.40 1 276 48 48 SER H H 8.160 0.02 1 277 48 48 SER HA H 4.195 0.02 1 278 48 48 SER C C 177.055 0.30 1 279 48 48 SER CA C 61.834 0.30 1 280 48 48 SER CB C 63.181 0.30 1 281 48 48 SER N N 113.986 0.40 1 282 49 49 SER H H 8.050 0.02 1 283 49 49 SER HA H 4.454 0.02 1 284 49 49 SER C C 176.526 0.30 1 285 49 49 SER CA C 61.217 0.30 1 286 49 49 SER CB C 63.302 0.30 1 287 49 49 SER N N 116.779 0.40 1 288 50 50 LEU H H 8.003 0.02 1 289 50 50 LEU HA H 4.293 0.02 1 290 50 50 LEU C C 175.754 0.30 1 291 50 50 LEU CA C 58.134 0.30 1 292 50 50 LEU CB C 41.976 0.30 1 293 50 50 LEU N N 122.176 0.40 1 294 51 51 LYS H H 8.091 0.02 1 295 51 51 LYS HA H 4.072 0.02 1 296 51 51 LYS C C 178.459 0.30 1 297 51 51 LYS CA C 60.375 0.30 1 298 51 51 LYS CB C 32.156 0.30 1 299 51 51 LYS N N 117.526 0.40 1 300 52 52 ASP H H 7.915 0.02 1 301 52 52 ASP HA H 4.594 0.02 1 302 52 52 ASP C C 178.854 0.30 1 303 52 52 ASP CA C 56.696 0.30 1 304 52 52 ASP CB C 39.194 0.30 1 305 52 52 ASP N N 119.070 0.40 1 306 53 53 TYR H H 8.144 0.02 1 307 53 53 TYR HA H 4.630 0.02 1 308 53 53 TYR C C 178.269 0.30 1 309 53 53 TYR CA C 60.692 0.30 1 310 53 53 TYR CB C 38.569 0.30 1 311 53 53 TYR N N 120.243 0.40 1 312 54 54 TRP H H 8.591 0.02 1 313 54 54 TRP HA H 4.494 0.02 1 314 54 54 TRP C C 178.007 0.30 1 315 54 54 TRP CA C 59.747 0.30 1 316 54 54 TRP CB C 30.447 0.30 1 317 54 54 TRP N N 120.624 0.40 1 318 55 55 SER H H 8.223 0.02 1 319 55 55 SER HA H 3.906 0.02 1 320 55 55 SER C C 176.913 0.30 1 321 55 55 SER CA C 62.150 0.30 1 322 55 55 SER CB C 63.019 0.30 1 323 55 55 SER N N 112.199 0.40 1 324 56 56 THR H H 7.689 0.02 1 325 56 56 THR HA H 4.104 0.02 1 326 56 56 THR C C 176.440 0.30 1 327 56 56 THR CA C 66.346 0.30 1 328 56 56 THR CB C 68.858 0.30 1 329 56 56 THR N N 117.331 0.40 1 330 57 57 VAL H H 7.960 0.02 1 331 57 57 VAL HA H 3.623 0.02 1 332 57 57 VAL C C 176.128 0.30 1 333 57 57 VAL CA C 66.489 0.30 1 334 57 57 VAL CB C 31.829 0.30 1 335 57 57 VAL N N 121.777 0.40 1 336 58 58 LYS H H 8.100 0.02 1 337 58 58 LYS HA H 3.554 0.02 1 338 58 58 LYS C C 177.265 0.30 1 339 58 58 LYS CA C 60.174 0.30 1 340 58 58 LYS CB C 31.373 0.30 1 341 58 58 LYS N N 119.262 0.40 1 342 59 59 ASP H H 7.826 0.02 1 343 59 59 ASP HA H 4.473 0.02 1 344 59 59 ASP C C 178.762 0.30 1 345 59 59 ASP CA C 56.562 0.30 1 346 59 59 ASP CB C 39.446 0.30 1 347 59 59 ASP N N 117.771 0.40 1 348 60 60 LYS H H 8.052 0.02 1 349 60 60 LYS HA H 4.141 0.02 1 350 60 60 LYS C C 178.220 0.30 1 351 60 60 LYS CA C 58.383 0.30 1 352 60 60 LYS CB C 32.095 0.30 1 353 60 60 LYS N N 119.850 0.40 1 354 61 61 PHE H H 8.301 0.02 1 355 61 61 PHE HA H 4.337 0.02 1 356 61 61 PHE C C 178.462 0.30 1 357 61 61 PHE CA C 60.780 0.30 1 358 61 61 PHE CB C 39.194 0.30 1 359 61 61 PHE N N 118.056 0.40 1 360 62 62 SER H H 8.160 0.02 1 361 62 62 SER HA H 4.229 0.02 1 362 62 62 SER C C 177.060 0.30 1 363 62 62 SER CA C 61.546 0.30 1 364 62 62 SER CB C 63.368 0.30 1 365 62 62 SER N N 113.635 0.40 1 366 63 63 GLU H H 7.847 0.02 1 367 63 63 GLU HA H 4.200 0.02 1 368 63 63 GLU C C 175.917 0.30 1 369 63 63 GLU CA C 57.833 0.30 1 370 63 63 GLU CB C 28.314 0.30 1 371 63 63 GLU N N 119.485 0.40 1 372 64 64 PHE H H 7.792 0.02 1 373 64 64 PHE HA H 4.448 0.02 1 374 64 64 PHE C C 177.370 0.30 1 375 64 64 PHE CA C 59.714 0.30 1 376 64 64 PHE CB C 39.825 0.30 1 377 64 64 PHE N N 118.506 0.40 1 378 65 65 TRP H H 7.776 0.02 1 379 65 65 TRP HA H 4.524 0.02 1 380 65 65 TRP C C 175.868 0.30 1 381 65 65 TRP CA C 57.472 0.30 1 382 65 65 TRP CB C 30.031 0.30 1 383 65 65 TRP N N 118.247 0.40 1 384 66 66 ASP H H 7.832 0.02 1 385 66 66 ASP HA H 4.708 0.02 1 386 66 66 ASP C C 175.345 0.30 1 387 66 66 ASP CA C 53.378 0.30 1 388 66 66 ASP CB C 38.672 0.30 1 389 66 66 ASP N N 119.198 0.40 1 390 67 67 LEU H H 7.877 0.02 1 391 67 67 LEU HA H 4.346 0.02 1 392 67 67 LEU C C 175.060 0.30 1 393 67 67 LEU CA C 55.458 0.30 1 394 67 67 LEU CB C 42.444 0.30 1 395 67 67 LEU N N 121.856 0.40 1 396 68 68 ASP H H 7.939 0.02 1 397 68 68 ASP HA H 4.571 0.02 1 398 68 68 ASP C C 176.528 0.30 1 399 68 68 ASP CA C 54.086 0.30 1 400 68 68 ASP CB C 40.423 0.30 1 401 68 68 ASP N N 122.966 0.40 1 402 69 69 PRO CA C 62.556 0.30 1 403 69 69 PRO CB C 32.514 0.30 1 404 70 70 GLU H H 8.627 0.02 1 405 70 70 GLU HA H 4.532 0.02 1 406 70 70 GLU C C 172.210 0.30 1 407 70 70 GLU CA C 56.488 0.30 1 408 70 70 GLU CB C 29.544 0.30 1 409 70 70 GLU N N 120.105 0.40 1 410 71 71 VAL H H 7.826 0.02 1 411 71 71 VAL HA H 4.210 0.02 1 412 71 71 VAL C C 175.329 0.30 1 413 71 71 VAL CA C 61.895 0.30 1 414 71 71 VAL CB C 33.096 0.30 1 415 71 71 VAL N N 119.356 0.40 1 416 72 72 ARG H H 8.103 0.02 1 417 72 72 ARG HA H 4.757 0.30 1 418 72 72 ARG C C 174.732 0.30 1 419 72 72 ARG CA C 53.719 0.30 1 420 72 72 ARG CB C 30.795 0.30 1 421 72 72 ARG N N 122.861 0.40 1 422 73 73 PRO CA C 64.693 0.30 1 423 73 73 PRO CB C 31.605 0.30 1 424 74 74 THR H H 7.959 0.02 1 425 74 74 THR HA H 4.131 0.02 1 426 74 74 THR C C 176.913 0.30 1 427 74 74 THR CA C 64.309 0.30 1 428 74 74 THR CB C 69.160 0.30 1 429 74 74 THR N N 110.152 0.40 1 430 75 75 SER H H 7.997 0.02 1 431 75 75 SER HA H 4.483 0.02 1 432 75 75 SER C C 176.093 0.30 1 433 75 75 SER CA C 60.300 0.30 1 434 75 75 SER CB C 63.327 0.30 1 435 75 75 SER N N 117.147 0.40 1 436 76 76 ALA H H 8.109 0.02 1 437 76 76 ALA HA H 4.219 0.02 1 438 76 76 ALA C C 175.737 0.30 1 439 76 76 ALA CA C 54.932 0.30 1 440 76 76 ALA CB C 18.773 0.30 1 441 76 76 ALA N N 124.803 0.40 1 442 77 77 VAL H H 7.798 0.02 1 443 77 77 VAL HA H 3.682 0.02 1 444 77 77 VAL C C 178.536 0.30 1 445 77 77 VAL CA C 66.335 0.30 1 446 77 77 VAL CB C 31.744 0.30 1 447 77 77 VAL N N 115.730 0.40 1 448 78 78 ALA H H 7.832 0.02 1 449 78 78 ALA HA H 4.115 0.02 1 450 78 78 ALA C C 177.362 0.30 1 451 78 78 ALA CA C 54.902 0.30 1 452 78 78 ALA CB C 18.311 0.30 1 453 78 78 ALA N N 121.924 0.40 1 454 79 79 ALA H H 7.849 0.02 1 455 79 79 ALA HA H 4.219 0.02 1 456 79 79 ALA C C 179.830 0.30 1 457 79 79 ALA CA C 54.840 0.30 1 458 79 79 ALA CB C 18.616 0.30 1 459 79 79 ALA N N 119.912 0.40 1 stop_ save_