data_15056 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Antiamoebin-I in methanol solution - rapid exchange between right- and left-handed 3-10-helical conformations ; _BMRB_accession_number 15056 _BMRB_flat_file_name bmr15056.str _Entry_type original _Submission_date 2006-11-28 _Accession_date 2006-11-28 _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 Shenkarev Zakhar . . 2 Paramonov Alexander . . 3 Nadezhdin Kirill . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 76 "13C chemical shifts" 69 "15N chemical shifts" 14 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-10-16 original author . stop_ _Original_release_date 2007-10-16 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Antiamoebin I in methanol solution: rapid exchange between right-handed and left-handed 3(10)-helical conformations' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17589862 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shenkarev Zakhar O. . 2 Paramonov Alexander S. . 3 Nadezhdin Kirill D. . 4 Bocharov E. V. . 5 Kudelina I. A. . 6 Skladnev D. A. . 7 Tagaev A. A. . 8 Yakimenko Z. A. . 9 Ovchinnikova T. V. . 10 Arseniev A. S. . stop_ _Journal_abbreviation 'Chem. Biodivers.' _Journal_volume 4 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1219 _Page_last 1242 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Antiamoebin-I (single chain polypeptide without ligands)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Aam-I $Aam-I stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Aam-I _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Aam-I _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 17 _Mol_residue_sequence XFXXXXGLXXXQXXXPX loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 10 ACE 2 11 PHE 3 12 AIB 4 13 AIB 5 14 AIB 6 15 DIV 7 16 GLY 8 17 LEU 9 18 AIB 10 19 AIB 11 20 HYP 12 21 GLN 13 22 DIV 14 23 HYP 15 24 AIB 16 25 PRO 17 26 PHL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_ACE _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'ACETYL GROUP' _BMRB_code . _PDB_code ACE _Standard_residue_derivative . _Molecular_mass 44.053 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Oct 4 22:06:17 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? O O O . 0 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C O ? ? SING C CH3 ? ? SING C H ? ? SING CH3 H1 ? ? SING CH3 H2 ? ? SING CH3 H3 ? ? stop_ save_ save_chem_comp_AIB _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'ALPHA-AMINOISOBUTYRIC ACID' _BMRB_code . _PDB_code AIB _Standard_residue_derivative . _Molecular_mass 103.120 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Oct 4 22:06:52 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CB1 CB1 C . 0 . ? CB2 CB2 C . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HO2 HO2 H . 0 . ? HB11 HB11 H . 0 . ? HB12 HB12 H . 0 . ? HB13 HB13 H . 0 . ? HB21 HB21 H . 0 . ? HB22 HB22 H . 0 . ? HB23 HB23 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA C ? ? SING CA CB1 ? ? SING CA CB2 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HO2 ? ? SING CB1 HB11 ? ? SING CB1 HB12 ? ? SING CB1 HB13 ? ? SING CB2 HB21 ? ? SING CB2 HB22 ? ? SING CB2 HB23 ? ? stop_ save_ save_chem_comp_DIV _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-ISOVALINE _BMRB_code . _PDB_code DIV _Standard_residue_derivative . _Molecular_mass 117.146 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Oct 4 22:07:32 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB1 CB1 C . 0 . ? CG1 CG1 C . 0 . ? CB2 CB2 C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HB11 HB11 H . 0 . ? HB12 HB12 H . 0 . ? HG11 HG11 H . 0 . ? HG12 HG12 H . 0 . ? HG13 HG13 H . 0 . ? HB21 HB21 H . 0 . ? HB22 HB22 H . 0 . ? HB23 HB23 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB1 ? ? SING CA CB2 ? ? SING CA C ? ? SING CB1 CG1 ? ? SING CB1 HB11 ? ? SING CB1 HB12 ? ? SING CG1 HG11 ? ? SING CG1 HG12 ? ? SING CG1 HG13 ? ? SING CB2 HB21 ? ? SING CB2 HB22 ? ? SING CB2 HB23 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_HYP _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 4-HYDROXYPROLINE _BMRB_code . _PDB_code HYP _Standard_residue_derivative . _Molecular_mass 131.130 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Oct 4 22:08:08 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OD1 OD1 O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG HG H . 0 . ? HD22 HD22 H . 0 . ? HD23 HD23 H . 0 . ? HD1 HD1 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N CD ? ? SING N H ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG OD1 ? ? SING CG HG ? ? SING CD HD22 ? ? SING CD HD23 ? ? SING OD1 HD1 ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_PHL _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common L-PHENYLALANINOL _BMRB_code . _PDB_code PHL _Standard_residue_derivative . _Molecular_mass 151.206 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Oct 4 22:10:48 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? CE1 CE1 C . 0 . ? CE2 CE2 C . 0 . ? CZ CZ C . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HC1 HC1 H . 0 . ? HC2 HC2 H . 0 . ? HO HO H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HZ HZ H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? SING C O ? ? SING C HC1 ? ? SING C HC2 ? ? SING O HO ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG CD1 ? ? SING CG CD2 ? ? SING CD1 CE1 ? ? SING CD1 HD1 ? ? DOUB CD2 CE2 ? ? SING CD2 HD2 ? ? DOUB CE1 CZ ? ? SING CE1 HE1 ? ? SING CE2 CZ ? ? SING CE2 HE2 ? ? SING CZ HZ ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Aam-I 'Emericellopsis minima' 45245 Eukaryota Fungi Emericellopsis minima 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 $Aam-I 'purified from the natural source' . Emerisellopsis minima 'VCM F-1483' . 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 $Aam-I 4 mM '[U-98% 13C; U-98% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Aam-I 4 mM '[U-98% 15N]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Aam-I 4 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_FANTOM _Saveframe_category software _Name FANTOM _Version . loop_ _Vendor _Address _Electronic_address Braun . . stop_ loop_ _Task 'molecular modeling' 'Monte-Carlo simulations' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'figure drawnings' 'visual analysis' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HNCA' _Sample_label $sample_1 save_ save_2D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HNCO' _Sample_label $sample_1 save_ save_2D_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HN(CA)CO' _Sample_label $sample_1 save_ save_2D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HN(CO)CA' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HNCACB' _Sample_label $sample_1 save_ save_2D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HCCH-TOCSY' _Sample_label $sample_1 save_ save_ROESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name ROESY _Sample_label $sample_3 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 . M pH 6.2 . pH pressure 1 . atm temperature 303 . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label methanol C 13 'methyl protons' ppm 3.3 internal indirect . . . 0.251449530 $entry_citation $entry_citation methanol H 1 'methyl protons' ppm 3.3 internal direct . . . 1 $entry_citation $entry_citation methanol N 15 'methyl protons' ppm 3.3 internal indirect . . . 0.101329118 $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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D HNCA' '2D HNCO' '2D 1H-13C HSQC' '2D HNCACB' '2D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Aam-I _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 10 1 ACE CH3 C 21.444 0.400 1 2 10 1 ACE QA H 1.981 0.020 1 3 10 1 ACE C C 172.410 0.400 1 4 11 2 PHE H H 8.382 0.020 1 5 11 2 PHE HA H 4.401 0.020 1 6 11 2 PHE HB2 H 3.004 0.020 2 7 11 2 PHE HB3 H 3.071 0.020 2 8 11 2 PHE C C 172.715 0.400 1 9 11 2 PHE CA C 56.428 0.400 1 10 11 2 PHE CB C 36.967 0.400 1 11 11 2 PHE N N 125.010 0.400 1 12 12 3 AIB N N 133.272 0.400 1 13 12 3 AIB H H 8.362 0.020 1 14 12 3 AIB CA C 56.707 0.400 1 15 12 3 AIB QB1 H 1.310 0.020 2 16 12 3 AIB CB1 C 23.745 0.400 1 17 12 3 AIB QB2 H 1.337 0.020 2 18 12 3 AIB CB2 C 24.463 0.400 1 19 12 3 AIB C C 175.362 0.400 1 20 13 4 AIB N N 123.383 0.400 1 21 13 4 AIB H H 7.612 0.020 1 22 13 4 AIB CA C 56.780 0.400 1 23 13 4 AIB QB1 H 1.405 0.020 2 24 13 4 AIB CB1 C 24.145 0.400 1 25 13 4 AIB QB2 H 1.405 0.020 2 26 13 4 AIB CB2 C 24.327 0.400 1 27 13 4 AIB C C 176.301 0.400 1 28 14 5 AIB N N 125.271 0.400 1 29 14 5 AIB H H 7.927 0.020 1 30 14 5 AIB CA C 57.023 0.400 1 31 14 5 AIB QB1 H 1.503 0.020 2 32 14 5 AIB CB1 C 24.445 0.400 1 33 14 5 AIB QB2 H 1.503 0.020 2 34 14 5 AIB CB2 C 24.936 0.400 1 35 14 5 AIB C C 176.530 0.400 1 36 15 6 DIV N N 121.309 0.400 1 37 15 6 DIV H H 7.786 0.020 1 38 15 6 DIV CA C 60.007 0.400 1 39 15 6 DIV QB2 H 1.465 0.020 1 40 15 6 DIV CB2 C 21.194 0.400 1 41 15 6 DIV CB1 C 28.677 0.400 1 42 15 6 DIV HB12 H 1.849 0.020 2 43 15 6 DIV HB13 H 2.140 0.020 2 44 15 6 DIV QG1 H 0.900 0.020 1 45 15 6 DIV CG1 C 7.093 0.400 1 46 15 6 DIV C C 177.494 0.400 1 47 16 7 GLY H H 8.186 0.020 1 48 16 7 GLY HA2 H 3.926 0.020 2 49 16 7 GLY HA3 H 3.815 0.020 2 50 16 7 GLY C C 172.150 0.400 1 51 16 7 GLY CA C 43.973 0.400 1 52 16 7 GLY N N 101.128 0.400 1 53 17 8 LEU H H 8.020 0.020 1 54 17 8 LEU HA H 4.188 0.020 1 55 17 8 LEU HB2 H 1.627 0.020 2 56 17 8 LEU HB3 H 1.884 0.020 2 57 17 8 LEU HG H 1.816 0.020 1 58 17 8 LEU HD1 H 0.935 0.020 2 59 17 8 LEU HD2 H 0.983 0.020 2 60 17 8 LEU C C 173.539 0.400 1 61 17 8 LEU CA C 54.297 0.400 1 62 17 8 LEU CB C 39.650 0.400 1 63 17 8 LEU CG C 24.760 0.400 1 64 17 8 LEU CD1 C 20.570 0.400 1 65 17 8 LEU CD2 C 22.290 0.400 1 66 17 8 LEU N N 118.762 0.400 1 67 18 9 AIB N N 124.729 0.400 1 68 18 9 AIB H H 7.579 0.020 1 69 18 9 AIB CA C 57.285 0.400 1 70 18 9 AIB QB1 H 1.559 0.020 2 71 18 9 AIB CB1 C 23.654 0.400 1 72 18 9 AIB QB2 H 1.471 0.020 2 73 18 9 AIB CB2 C 26.302 0.400 1 74 18 9 AIB C C 176.454 0.400 1 75 19 10 AIB N N 126.919 0.400 1 76 19 10 AIB H H 7.674 0.020 1 77 19 10 AIB CA C 57.321 0.400 1 78 19 10 AIB QB1 H 1.603 0.020 2 79 19 10 AIB CB1 C 23.099 0.400 1 80 19 10 AIB QB2 H 1.507 0.020 2 81 19 10 AIB CB2 C 25.708 0.400 1 82 19 10 AIB C C 174.563 0.400 1 83 20 11 HYP CD C 56.974 0.400 1 84 20 11 HYP HD2 H 3.714 0.020 2 85 20 11 HYP HD3 H 3.948 0.020 2 86 20 11 HYP CA C 61.784 0.400 1 87 20 11 HYP HA H 4.606 0.020 1 88 20 11 HYP CB C 37.005 0.400 1 89 20 11 HYP HB2 H 1.959 0.020 2 90 20 11 HYP HB3 H 2.364 0.020 2 91 20 11 HYP CG C 70.267 0.400 1 92 20 11 HYP HG H 4.495 0.020 1 93 20 11 HYP C C 173.841 0.400 1 94 21 12 GLN H H 8.254 0.020 1 95 21 12 GLN HA H 4.348 0.020 1 96 21 12 GLN HB2 H 2.138 0.020 2 97 21 12 GLN HB3 H 2.367 0.020 2 98 21 12 GLN HG2 H 2.357 0.020 1 99 21 12 GLN HG3 H 2.357 0.020 1 100 21 12 GLN HE21 H 7.490 0.020 2 101 21 12 GLN HE22 H 6.719 0.020 2 102 21 12 GLN C C 172.384 0.400 1 103 21 12 GLN CA C 53.657 0.400 1 104 21 12 GLN CB C 27.250 0.400 1 105 21 12 GLN CG C 31.927 0.400 1 106 21 12 GLN N N 110.665 0.400 1 107 21 12 GLN NE2 N 106.147 0.400 1 108 22 13 DIV N N 124.719 0.400 1 109 22 13 DIV H H 7.625 0.020 1 110 22 13 DIV CA C 59.606 0.400 1 111 22 13 DIV QB2 H 1.560 0.020 1 112 22 13 DIV CB2 C 20.235 0.400 1 113 22 13 DIV CB1 C 28.540 0.400 1 114 22 13 DIV HB12 H 1.888 0.020 2 115 22 13 DIV HB13 H 2.281 0.020 2 116 22 13 DIV QG1 H 0.865 0.020 1 117 22 13 DIV CG1 C 6.938 0.400 1 118 22 13 DIV C C 174.036 0.400 1 119 23 14 HYP CD C 57.280 0.400 1 120 23 14 HYP HD2 H 3.541 0.020 2 121 23 14 HYP HD3 H 3.895 0.020 2 122 23 14 HYP CA C 61.308 0.400 1 123 23 14 HYP HA H 4.763 0.020 1 124 23 14 HYP CB C 37.385 0.400 1 125 23 14 HYP HB2 H 1.857 0.020 2 126 23 14 HYP HB3 H 2.364 0.020 2 127 23 14 HYP CG C 70.381 0.400 1 128 23 14 HYP HG H 4.426 0.020 1 129 23 14 HYP C C 173.610 0.400 1 130 24 15 AIB N N 127.340 0.400 1 131 24 15 AIB H H 8.163 0.020 1 132 24 15 AIB CA C 56.772 0.400 1 133 24 15 AIB QB1 H 1.538 0.020 2 134 24 15 AIB CB1 C 23.208 0.400 1 135 24 15 AIB QB2 H 1.465 0.020 2 136 24 15 AIB CB2 C 25.099 0.400 1 137 24 15 AIB C C 173.725 0.400 1 138 25 16 PRO HA H 4.318 0.020 1 139 25 16 PRO HB2 H 1.262 0.020 2 140 25 16 PRO HB3 H 2.027 0.020 2 141 25 16 PRO HG2 H 1.689 0.020 1 142 25 16 PRO HG3 H 1.689 0.020 1 143 25 16 PRO HD2 H 3.705 0.020 2 144 25 16 PRO HD3 H 3.851 0.020 2 145 25 16 PRO C C 172.915 0.400 1 146 25 16 PRO CA C 62.947 0.400 1 147 25 16 PRO CB C 28.831 0.400 1 148 25 16 PRO CG C 25.245 0.400 1 149 25 16 PRO CD C 48.808 0.400 1 150 26 17 PHL N N 117.698 0.400 1 151 26 17 PHL H H 7.567 0.020 1 152 26 17 PHL CA C 53.671 0.400 1 153 26 17 PHL HA H 4.150 0.020 1 154 26 17 PHL CB C 36.738 0.400 1 155 26 17 PHL HB2 H 2.763 0.020 2 156 26 17 PHL HB3 H 2.998 0.020 2 157 26 17 PHL C C 64.215 0.400 1 158 26 17 PHL H1 H 3.633 0.020 2 159 26 17 PHL H2 H 3.633 0.020 2 stop_ save_