data_19049 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of chicken Engrailed 2 homeodomain ; _BMRB_accession_number 19049 _BMRB_flat_file_name bmr19049.str _Entry_type original _Submission_date 2013-02-21 _Accession_date 2013-02-21 _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 Carlier Ludovic . . 2 Balayssac Stephane . . 3 Cantrelle Francois-Xavier . . 4 Khemtemourian Lucie . . 5 Chassaing Gerard . . 6 Joliot Alain . . 7 Lequin Olivier . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 410 "13C chemical shifts" 332 "15N chemical shifts" 85 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-08-14 original author . stop_ _Original_release_date 2013-08-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Investigation of homeodomain membrane translocation properties: insights from the structure determination of engrailed-2 homeodomain in aqueous and membrane-mimetic environments' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23931315 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Carlier Ludovic . . 2 Balayssac Stephane . . 3 Cantrelle Francois-Xavier . . 4 Khemtemourian Ludovic . . 5 Chassaing Gerard . . 6 Joliot Alain . . 7 Lequin Olivier . . stop_ _Journal_abbreviation 'Biophys. J.' _Journal_volume 105 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 667 _Page_last 678 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Solution structure of chicken Engrailed 2 homeodomain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'HOMEOBOX PROTEIN ENGRAILED-2' $HOMEOBOX_PROTEIN_ENGRAILED-2 stop_ _System_molecular_weight 7857.0148 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HOMEOBOX_PROTEIN_ENGRAILED-2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HOMEOBOX_PROTEIN_ENGRAILED-2 _Molecular_mass 7857.0148 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 67 _Mol_residue_sequence ; GPMASDKRPRTAFTAEQLQR LKAEFQTNRYLTEQRRQSLA QELGLNESQIKIWFQNKRAK IKKATQA ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 MET 4 ALA 5 SER 6 ASP 7 LYS 8 ARG 9 PRO 10 ARG 11 THR 12 ALA 13 PHE 14 THR 15 ALA 16 GLU 17 GLN 18 LEU 19 GLN 20 ARG 21 LEU 22 LYS 23 ALA 24 GLU 25 PHE 26 GLN 27 THR 28 ASN 29 ARG 30 TYR 31 LEU 32 THR 33 GLU 34 GLN 35 ARG 36 ARG 37 GLN 38 SER 39 LEU 40 ALA 41 GLN 42 GLU 43 LEU 44 GLY 45 LEU 46 ASN 47 GLU 48 SER 49 GLN 50 ILE 51 LYS 52 ILE 53 TRP 54 PHE 55 GLN 56 ASN 57 LYS 58 ARG 59 ALA 60 LYS 61 ILE 62 LYS 63 LYS 64 ALA 65 THR 66 GLN 67 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 17325 Engrailed_2 89.55 117 100.00 100.00 2.22e-32 PDB 3ZOB "Solution Structure Of Chicken Engrailed 2 Homeodomain" 100.00 67 100.00 100.00 7.09e-39 DBJ BAE34186 "unnamed protein product [Mus musculus]" 89.55 324 98.33 98.33 2.32e-30 EMBL CAA44724 "En-2 [Xenopus laevis]" 89.55 265 98.33 100.00 1.52e-31 EMBL CAA48254 "engrailed-2 protein [Danio rerio]" 89.55 265 98.33 100.00 2.05e-31 EMBL CAA48491 "engrailed [Danio rerio]" 89.55 265 98.33 100.00 1.98e-31 EMBL CAA68362 "homoebox protein En-2 [Mus musculus]" 89.55 124 98.33 98.33 1.39e-31 GB AAA53438 "engrailed protein, partial [Gallus gallus]" 89.55 104 100.00 100.00 3.56e-33 GB AAA53504 "engrailed protein [Homo sapiens]" 89.55 333 98.33 98.33 2.73e-30 GB AAA53527 "engrailed protein [Mus musculus]" 89.55 324 98.33 98.33 2.32e-30 GB AAF31303 "engrailed 2 [Equus caballus]" 68.66 46 97.83 97.83 1.22e-21 GB AAF68670 "homeobox protein En-2 [Homo sapiens]" 89.55 104 98.33 98.33 4.30e-32 PRF 1703276B "homeobox protein En-2" 76.12 60 98.04 98.04 8.87e-25 PRF 1703276F "homeobox protein En-2" 76.12 60 98.04 100.00 3.35e-25 REF NP_001095261 "homeobox protein engrailed-2-B [Xenopus laevis]" 89.55 265 98.33 100.00 1.52e-31 REF NP_001102684 "homeobox protein engrailed-2 [Rattus norvegicus]" 89.55 323 98.33 98.33 1.73e-30 REF NP_001254648 "homeobox protein engrailed-2 [Gallus gallus]" 89.55 289 100.00 100.00 1.61e-31 REF NP_001418 "homeobox protein engrailed-2 [Homo sapiens]" 89.55 333 98.33 98.33 2.73e-30 REF NP_034264 "homeobox protein engrailed-2 [Mus musculus]" 89.55 324 98.33 98.33 2.32e-30 SP P09015 "RecName: Full=Homeobox protein engrailed-2a; Short=Homeobox protein en-2a; AltName: Full=Zf-En-2" 89.55 265 98.33 100.00 2.05e-31 SP P09066 "RecName: Full=Homeobox protein engrailed-2; Short=Homeobox protein en-2; Short=Mo-En-2" 89.55 324 98.33 98.33 2.32e-30 SP P19622 "RecName: Full=Homeobox protein engrailed-2; Short=Homeobox protein en-2; Short=Hu-En-2" 89.55 333 98.33 98.33 2.73e-30 SP P52730 "RecName: Full=Homeobox protein engrailed-2-B; Short=En-2B; Short=Homeobox protein en-2-B; AltName: Full=En2 MABEN" 89.55 265 98.33 100.00 1.52e-31 SP Q05917 "RecName: Full=Homeobox protein engrailed-2; Short=Gg-En-2; Short=Homeobox protein en-2" 89.55 289 100.00 100.00 1.61e-31 TPG DAA30339 "TPA: engrailed homeobox 2-like [Bos taurus]" 89.55 375 98.33 98.33 3.99e-30 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HOMEOBOX_PROTEIN_ENGRAILED-2 chicken 9031 Eukaryota Metazoa Gallus gallus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name _Details $HOMEOBOX_PROTEIN_ENGRAILED-2 'recombinant technology' 'Escherichia coli' Escherichia coli BL21(DE3) n/a pGEX 'extra residues GPMAS at the N-terminus and QA at the C-terminus' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Unlabeled Engrailed 2 homeodomain 1 mM' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HOMEOBOX_PROTEIN_ENGRAILED-2 1 mM 'natural abundance' D2O 10 % 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' 'sodium succinate' 50 mM 'natural abundance' TMSP 0.1 mM 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '15N labeled Engrailed 2 homeodomain 1 mM' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HOMEOBOX_PROTEIN_ENGRAILED-2 1 mM [U-15N] D2O 10 % 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' 'sodium succinate' 50 mM 'natural abundance' TMSP 0.1 mM 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'uniformly labeled 15N 13C Engrailed 2 homeodomain 1 mM' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HOMEOBOX_PROTEIN_ENGRAILED-2 1 mM '[U-13C; U-15N]' D2O 10 % 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' 'sodium succinate' 50 mM 'natural abundance' TMSP 0.1 mM 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AutoDep _Saveframe_category software _Name AutoDep _Version 4.3 loop_ _Vendor _Address _Electronic_address PDBe . . stop_ loop_ _Task collection stop_ _Details . save_ save_DYANA _Saveframe_category software _Name DYANA _Version any loop_ _Vendor _Address _Electronic_address 'Guntert, Braun and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_XPLOR-NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version any loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'ENERGY MINIMIZATION WITH CHARMM22' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_Avance-500 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_3 save_ save_3D_HBHA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_3 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_3 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_3 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_3D_HN(CA)CO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_3 save_ save_3D_15N_TOCSY-HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N TOCSY-HSQC' _Sample_label $sample_2 save_ save_3D_HCCH_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH TOCSY' _Sample_label $sample_3 save_ save_2D_(HB)CB(CGCD)HD_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _Sample_label $sample_3 save_ save_2D_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_3D_15N_NOESY-HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N NOESY-HSQC' _Sample_label $sample_2 save_ save_3D_13C_NOESY-HMQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C NOESY-HMQC' _Sample_label $sample_3 save_ save_3D_HNHA_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_2 save_ save_3D_HNHB_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_2 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'pH [4.7], temp [303], pressure [1], ionStrength [50.0]' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50.000 . mM pH 4.700 . pH pressure 1.000 . atm temperature 303.000 . 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 TSP C 13 'methy protons' ppm 0.0 internal indirect . . . 0.251449530 TSP H 1 'methy protons' ppm 0.0 internal direct . . . 1.000000000 TSP N 15 'methy protons' ppm 0.0 internal 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 _Saveframe_category assigned_chemical_shifts _Details 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/3zob/ebi/En2HD_1.bmrb.csh' loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D HNCA' '3D HN(CO)CA' '3D HNCO' '3D HN(CA)CO' '3D 15N TOCSY-HSQC' '3D HCCH TOCSY' '2D (HB)CB(CGCD)HD' '2D NOESY' '3D 15N NOESY-HSQC' '3D 13C NOESY-HMQC' '3D HNHA' '3D HNHB' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'HOMEOBOX PROTEIN ENGRAILED-2' _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 2 PRO HA H 4.45 0.02 1 2 2 2 PRO HG2 H 1.99 0.02 1 3 2 2 PRO HG3 H 1.99 0.02 1 4 2 2 PRO HD2 H 3.56 0.02 2 5 2 2 PRO HD3 H 3.53 0.02 2 6 2 2 PRO C C 177.05 0.10 1 7 2 2 PRO CA C 63.09 0.10 1 8 2 2 PRO CG C 27.33 0.10 1 9 2 2 PRO CD C 49.68 0.10 1 10 3 3 MET H H 8.57 0.02 1 11 3 3 MET HA H 4.44 0.02 1 12 3 3 MET HB2 H 1.99 0.02 1 13 3 3 MET HB3 H 1.99 0.02 1 14 3 3 MET HG2 H 2.58 0.02 1 15 3 3 MET HG3 H 2.58 0.02 1 16 3 3 MET C C 176.27 0.10 1 17 3 3 MET CA C 55.47 0.10 1 18 3 3 MET CB C 32.29 0.10 1 19 3 3 MET CG C 32.07 0.10 1 20 3 3 MET CE C 16.94 0.10 1 21 3 3 MET N N 121.09 0.10 1 22 4 4 ALA H H 8.43 0.02 1 23 4 4 ALA HA H 4.29 0.02 1 24 4 4 ALA C C 178.02 0.10 1 25 4 4 ALA CA C 52.76 0.10 1 26 4 4 ALA CB C 19.21 0.10 1 27 4 4 ALA N N 125.95 0.10 1 28 5 5 SER H H 8.30 0.02 1 29 5 5 SER HA H 4.37 0.02 1 30 5 5 SER HB2 H 3.89 0.02 2 31 5 5 SER HB3 H 3.81 0.02 2 32 5 5 SER C C 174.58 0.10 1 33 5 5 SER CA C 58.45 0.10 1 34 5 5 SER CB C 63.84 0.10 1 35 5 5 SER N N 114.76 0.10 1 36 6 6 ASP H H 8.32 0.02 1 37 6 6 ASP HA H 4.57 0.02 1 38 6 6 ASP HB2 H 2.67 0.02 1 39 6 6 ASP HB3 H 2.67 0.02 1 40 6 6 ASP C C 176.30 0.10 1 41 6 6 ASP CA C 54.32 0.10 1 42 6 6 ASP CB C 40.97 0.10 1 43 6 6 ASP CG C 180.19 0.10 1 44 6 6 ASP N N 122.20 0.10 1 45 7 7 LYS H H 8.21 0.02 1 46 7 7 LYS HA H 4.29 0.02 1 47 7 7 LYS HB2 H 1.71 0.02 1 48 7 7 LYS HB3 H 1.71 0.02 1 49 7 7 LYS HG2 H 1.82 0.02 2 50 7 7 LYS HG3 H 1.66 0.02 2 51 7 7 LYS HD2 H 1.66 0.02 1 52 7 7 LYS HD3 H 1.66 0.02 1 53 7 7 LYS HE2 H 2.97 0.02 1 54 7 7 LYS HE3 H 2.97 0.02 1 55 7 7 LYS C C 176.53 0.10 1 56 7 7 LYS CA C 55.97 0.10 1 57 7 7 LYS CB C 32.70 0.10 1 58 7 7 LYS CG C 24.74 0.10 1 59 7 7 LYS CD C 29.10 0.10 1 60 7 7 LYS CE C 42.16 0.10 1 61 7 7 LYS N N 121.32 0.10 1 62 8 8 ARG H H 8.16 0.02 1 63 8 8 ARG HA H 4.57 0.02 1 64 8 8 ARG HB2 H 1.80 0.02 2 65 8 8 ARG HB3 H 1.73 0.02 2 66 8 8 ARG HG2 H 1.64 0.02 1 67 8 8 ARG HG3 H 1.64 0.02 1 68 8 8 ARG HD2 H 3.18 0.02 1 69 8 8 ARG HD3 H 3.18 0.02 1 70 8 8 ARG HE H 7.35 0.02 1 71 8 8 ARG C C 174.34 0.10 1 72 8 8 ARG CA C 54.14 0.10 1 73 8 8 ARG CB C 30.09 0.10 1 74 8 8 ARG CG C 26.84 0.10 1 75 8 8 ARG CD C 43.41 0.10 1 76 8 8 ARG CZ C 159.87 0.10 1 77 8 8 ARG N N 122.71 0.10 1 78 8 8 ARG NE N 85.04 0.10 1 79 9 9 PRO HA H 4.40 0.02 1 80 9 9 PRO HB2 H 2.28 0.02 2 81 9 9 PRO HB3 H 1.87 0.02 2 82 9 9 PRO HG2 H 1.99 0.02 1 83 9 9 PRO HG3 H 1.99 0.02 1 84 9 9 PRO HD2 H 3.77 0.02 2 85 9 9 PRO HD3 H 3.58 0.02 2 86 9 9 PRO C C 177.01 0.10 1 87 9 9 PRO CA C 63.05 0.10 1 88 9 9 PRO CB C 32.23 0.10 1 89 9 9 PRO CG C 27.08 0.10 1 90 9 9 PRO CD C 50.62 0.10 1 91 10 10 ARG H H 8.52 0.02 1 92 10 10 ARG HA H 4.33 0.02 1 93 10 10 ARG HB2 H 1.83 0.02 2 94 10 10 ARG HB3 H 1.75 0.02 2 95 10 10 ARG HG2 H 1.65 0.02 1 96 10 10 ARG HG3 H 1.65 0.02 1 97 10 10 ARG HD2 H 3.18 0.02 1 98 10 10 ARG HD3 H 3.18 0.02 1 99 10 10 ARG HE H 7.23 0.02 1 100 10 10 ARG C C 176.64 0.10 1 101 10 10 ARG CA C 56.15 0.10 1 102 10 10 ARG CB C 30.90 0.10 1 103 10 10 ARG CG C 27.19 0.10 1 104 10 10 ARG CD C 43.34 0.10 1 105 10 10 ARG CZ C 159.83 0.10 1 106 10 10 ARG N N 121.80 0.10 1 107 10 10 ARG NE N 84.91 0.10 1 108 11 11 THR H H 8.14 0.02 1 109 11 11 THR HA H 4.22 0.02 1 110 11 11 THR HB H 4.06 0.02 1 111 11 11 THR C C 173.77 0.10 1 112 11 11 THR CA C 61.47 0.10 1 113 11 11 THR CB C 69.85 0.10 1 114 11 11 THR CG2 C 21.64 0.10 1 115 11 11 THR N N 115.27 0.10 1 116 12 12 ALA H H 8.16 0.02 1 117 12 12 ALA HA H 4.27 0.02 1 118 12 12 ALA C C 177.24 0.10 1 119 12 12 ALA CA C 51.98 0.10 1 120 12 12 ALA CB C 19.51 0.10 1 121 12 12 ALA N N 126.75 0.10 1 122 13 13 PHE H H 8.03 0.02 1 123 13 13 PHE HA H 5.05 0.02 1 124 13 13 PHE HB2 H 3.21 0.02 2 125 13 13 PHE HB3 H 2.75 0.02 2 126 13 13 PHE HD1 H 7.06 0.02 3 127 13 13 PHE HD2 H 7.06 0.02 3 128 13 13 PHE HE1 H 7.13 0.02 3 129 13 13 PHE HE2 H 7.13 0.02 3 130 13 13 PHE HZ H 7.19 0.02 1 131 13 13 PHE C C 177.24 0.10 1 132 13 13 PHE CA C 56.08 0.10 1 133 13 13 PHE CB C 40.53 0.10 1 134 13 13 PHE CD1 C 130.97 0.10 3 135 13 13 PHE CD2 C 130.97 0.10 3 136 13 13 PHE CE1 C 131.41 0.10 3 137 13 13 PHE CE2 C 131.41 0.10 3 138 13 13 PHE CZ C 128.72 0.10 1 139 13 13 PHE N N 118.85 0.10 1 140 14 14 THR H H 8.97 0.02 1 141 14 14 THR HA H 4.43 0.02 1 142 14 14 THR HB H 4.80 0.02 1 143 14 14 THR C C 175.37 0.10 1 144 14 14 THR CA C 60.62 0.10 1 145 14 14 THR CB C 71.71 0.10 1 146 14 14 THR CG2 C 21.72 0.10 1 147 14 14 THR N N 113.53 0.10 1 148 15 15 ALA H H 8.98 0.02 1 149 15 15 ALA HA H 4.05 0.02 1 150 15 15 ALA C C 180.85 0.10 1 151 15 15 ALA CA C 55.66 0.10 1 152 15 15 ALA CB C 17.86 0.10 1 153 15 15 ALA N N 123.59 0.10 1 154 16 16 GLU H H 8.69 0.02 1 155 16 16 GLU HA H 4.07 0.02 1 156 16 16 GLU HB2 H 2.08 0.02 2 157 16 16 GLU HB3 H 1.93 0.02 2 158 16 16 GLU HG2 H 2.16 0.02 1 159 16 16 GLU HG3 H 2.16 0.02 1 160 16 16 GLU C C 179.74 0.10 1 161 16 16 GLU CA C 59.63 0.10 1 162 16 16 GLU CB C 28.79 0.10 1 163 16 16 GLU CG C 35.62 0.10 1 164 16 16 GLU CD C 182.81 0.10 1 165 16 16 GLU N N 117.55 0.10 1 166 17 17 GLN H H 7.77 0.02 1 167 17 17 GLN HA H 3.76 0.02 1 168 17 17 GLN HB2 H 2.56 0.02 2 169 17 17 GLN HB3 H 1.43 0.02 2 170 17 17 GLN HG2 H 2.63 0.02 2 171 17 17 GLN HG3 H 2.29 0.02 2 172 17 17 GLN HE21 H 7.55 0.02 1 173 17 17 GLN HE22 H 6.72 0.02 1 174 17 17 GLN C C 178.03 0.10 1 175 17 17 GLN CA C 59.05 0.10 1 176 17 17 GLN CB C 27.77 0.10 1 177 17 17 GLN CG C 34.70 0.10 1 178 17 17 GLN CD C 178.68 0.10 1 179 17 17 GLN N N 119.43 0.10 1 180 17 17 GLN NE2 N 110.26 0.10 1 181 18 18 LEU H H 8.37 0.02 1 182 18 18 LEU HA H 3.56 0.02 1 183 18 18 LEU HB2 H 1.49 0.02 2 184 18 18 LEU HB3 H 1.72 0.02 2 185 18 18 LEU HG H 1.57 0.02 1 186 18 18 LEU C C 178.84 0.10 1 187 18 18 LEU CA C 57.94 0.10 1 188 18 18 LEU CB C 41.89 0.10 1 189 18 18 LEU CG C 27.02 0.10 1 190 18 18 LEU CD1 C 24.71 0.10 2 191 18 18 LEU CD2 C 24.00 0.10 2 192 18 18 LEU N N 118.08 0.10 1 193 19 19 GLN H H 8.14 0.02 1 194 19 19 GLN HA H 3.91 0.02 1 195 19 19 GLN HB2 H 2.12 0.02 1 196 19 19 GLN HB3 H 2.12 0.02 1 197 19 19 GLN HG2 H 2.43 0.02 1 198 19 19 GLN HG3 H 2.43 0.02 1 199 19 19 GLN HE21 H 7.40 0.02 1 200 19 19 GLN HE22 H 6.86 0.02 1 201 19 19 GLN C C 179.23 0.10 1 202 19 19 GLN CA C 59.15 0.10 1 203 19 19 GLN CB C 28.30 0.10 1 204 19 19 GLN CG C 34.11 0.10 1 205 19 19 GLN CD C 180.23 0.10 1 206 19 19 GLN N N 118.09 0.10 1 207 19 19 GLN NE2 N 111.32 0.10 1 208 20 20 ARG H H 7.57 0.02 1 209 20 20 ARG HA H 4.15 0.02 1 210 20 20 ARG HB2 H 1.90 0.02 2 211 20 20 ARG HB3 H 1.55 0.02 2 212 20 20 ARG HG2 H 1.75 0.02 2 213 20 20 ARG HG3 H 1.49 0.02 2 214 20 20 ARG HD2 H 3.29 0.02 2 215 20 20 ARG HD3 H 3.13 0.02 2 216 20 20 ARG HE H 8.04 0.02 1 217 20 20 ARG C C 178.83 0.10 1 218 20 20 ARG CA C 57.59 0.10 1 219 20 20 ARG CB C 28.96 0.10 1 220 20 20 ARG CG C 27.22 0.10 1 221 20 20 ARG CD C 41.66 0.10 1 222 20 20 ARG CZ C 160.19 0.10 1 223 20 20 ARG N N 119.36 0.10 1 224 20 20 ARG NE N 84.72 0.10 1 225 21 21 LEU H H 8.18 0.02 1 226 21 21 LEU HA H 3.59 0.02 1 227 21 21 LEU HB2 H 0.70 0.02 2 228 21 21 LEU HB3 H -0.37 0.02 2 229 21 21 LEU HG H 1.15 0.02 1 230 21 21 LEU C C 178.31 0.10 1 231 21 21 LEU CA C 58.48 0.10 1 232 21 21 LEU CB C 38.76 0.10 1 233 21 21 LEU CG C 25.94 0.10 1 234 21 21 LEU CD1 C 24.31 0.10 2 235 21 21 LEU CD2 C 22.81 0.10 2 236 21 21 LEU N N 120.87 0.10 1 237 22 22 LYS H H 8.23 0.02 1 238 22 22 LYS HA H 3.96 0.02 1 239 22 22 LYS HB2 H 1.92 0.02 1 240 22 22 LYS HB3 H 1.92 0.02 1 241 22 22 LYS HG2 H 1.43 0.02 1 242 22 22 LYS HG3 H 1.43 0.02 1 243 22 22 LYS HD2 H 1.68 0.02 1 244 22 22 LYS HD3 H 1.68 0.02 1 245 22 22 LYS HE2 H 3.55 0.02 1 246 22 22 LYS HE3 H 3.55 0.02 1 247 22 22 LYS C C 179.45 0.10 1 248 22 22 LYS CA C 60.70 0.10 1 249 22 22 LYS CB C 32.36 0.10 1 250 22 22 LYS CG C 26.48 0.10 1 251 22 22 LYS CD C 29.88 0.10 1 252 22 22 LYS CE C 43.04 0.10 1 253 22 22 LYS N N 118.01 0.10 1 254 23 23 ALA H H 7.78 0.02 1 255 23 23 ALA HA H 4.17 0.02 1 256 23 23 ALA C C 181.19 0.10 1 257 23 23 ALA CA C 55.10 0.10 1 258 23 23 ALA CB C 18.13 0.10 1 259 23 23 ALA N N 121.85 0.10 1 260 24 24 GLU H H 8.38 0.02 1 261 24 24 GLU HA H 3.94 0.02 1 262 24 24 GLU HB2 H 2.17 0.02 1 263 24 24 GLU HB3 H 2.17 0.02 1 264 24 24 GLU HG2 H 2.56 0.02 1 265 24 24 GLU HG3 H 2.56 0.02 1 266 24 24 GLU C C 178.93 0.10 1 267 24 24 GLU CA C 59.39 0.10 1 268 24 24 GLU CB C 28.62 0.10 1 269 24 24 GLU CG C 34.07 0.10 1 270 24 24 GLU CD C 181.99 0.10 1 271 24 24 GLU N N 119.17 0.10 1 272 25 25 PHE H H 8.75 0.02 1 273 25 25 PHE HA H 4.30 0.02 1 274 25 25 PHE HB2 H 3.15 0.02 2 275 25 25 PHE HB3 H 3.01 0.02 2 276 25 25 PHE HD1 H 6.89 0.02 3 277 25 25 PHE HD2 H 6.89 0.02 3 278 25 25 PHE HE1 H 7.16 0.02 3 279 25 25 PHE HE2 H 7.16 0.02 3 280 25 25 PHE HZ H 6.80 0.02 1 281 25 25 PHE C C 176.30 0.10 1 282 25 25 PHE CA C 60.97 0.10 1 283 25 25 PHE CB C 39.41 0.10 1 284 25 25 PHE CD1 C 132.26 0.10 3 285 25 25 PHE CD2 C 132.26 0.10 3 286 25 25 PHE CE1 C 131.05 0.10 3 287 25 25 PHE CE2 C 131.05 0.10 3 288 25 25 PHE CZ C 128.85 0.10 1 289 25 25 PHE N N 121.36 0.10 1 290 26 26 GLN H H 7.91 0.02 1 291 26 26 GLN HA H 3.96 0.02 1 292 26 26 GLN HB2 H 2.25 0.02 2 293 26 26 GLN HB3 H 2.14 0.02 2 294 26 26 GLN HG2 H 2.55 0.02 2 295 26 26 GLN HG3 H 2.34 0.02 2 296 26 26 GLN HE21 H 7.51 0.02 1 297 26 26 GLN HE22 H 6.90 0.02 1 298 26 26 GLN C C 177.86 0.10 1 299 26 26 GLN CA C 57.98 0.10 1 300 26 26 GLN CB C 27.14 0.10 1 301 26 26 GLN CG C 35.88 0.10 1 302 26 26 GLN CD C 180.62 0.10 1 303 26 26 GLN N N 115.36 0.10 1 304 26 26 GLN NE2 N 111.58 0.10 1 305 27 27 THR H H 7.68 0.02 1 306 27 27 THR HA H 4.08 0.02 1 307 27 27 THR HB H 4.26 0.02 1 308 27 27 THR C C 174.74 0.10 1 309 27 27 THR CA C 64.92 0.10 1 310 27 27 THR CB C 69.39 0.10 1 311 27 27 THR CG2 C 21.78 0.10 1 312 27 27 THR N N 113.19 0.10 1 313 28 28 ASN H H 8.16 0.02 1 314 28 28 ASN HA H 4.70 0.02 1 315 28 28 ASN HB2 H 2.88 0.02 2 316 28 28 ASN HB3 H 2.80 0.02 2 317 28 28 ASN HD21 H 7.77 0.02 1 318 28 28 ASN HD22 H 6.96 0.02 1 319 28 28 ASN C C 173.60 0.10 1 320 28 28 ASN CA C 53.45 0.10 1 321 28 28 ASN CB C 39.99 0.10 1 322 28 28 ASN CG C 177.73 0.10 1 323 28 28 ASN N N 118.96 0.10 1 324 28 28 ASN ND2 N 112.47 0.10 1 325 29 29 ARG H H 8.32 0.02 1 326 29 29 ARG HA H 3.73 0.02 1 327 29 29 ARG HB2 H 1.37 0.02 2 328 29 29 ARG HB3 H 1.24 0.02 2 329 29 29 ARG HG2 H 1.12 0.02 2 330 29 29 ARG HG3 H 0.82 0.02 2 331 29 29 ARG HD2 H 2.92 0.02 2 332 29 29 ARG HD3 H 2.79 0.02 2 333 29 29 ARG HE H 7.13 0.02 1 334 29 29 ARG C C 174.82 0.10 1 335 29 29 ARG CA C 57.22 0.10 1 336 29 29 ARG CB C 30.28 0.10 1 337 29 29 ARG CG C 26.75 0.10 1 338 29 29 ARG CD C 43.63 0.10 1 339 29 29 ARG CZ C 159.66 0.10 1 340 29 29 ARG N N 122.49 0.10 1 341 29 29 ARG NE N 84.80 0.10 1 342 30 30 TYR H H 7.98 0.02 1 343 30 30 TYR HA H 4.54 0.02 1 344 30 30 TYR HB2 H 2.92 0.02 2 345 30 30 TYR HB3 H 2.75 0.02 2 346 30 30 TYR HD1 H 7.10 0.02 3 347 30 30 TYR HD2 H 7.10 0.02 3 348 30 30 TYR HE1 H 6.78 0.02 3 349 30 30 TYR HE2 H 6.78 0.02 3 350 30 30 TYR C C 175.16 0.10 1 351 30 30 TYR CA C 57.02 0.10 1 352 30 30 TYR CB C 40.24 0.10 1 353 30 30 TYR CD1 C 133.45 0.10 3 354 30 30 TYR CD2 C 133.45 0.10 3 355 30 30 TYR CE1 C 117.99 0.10 3 356 30 30 TYR CE2 C 117.99 0.10 3 357 30 30 TYR N N 117.77 0.10 1 358 31 31 LEU H H 8.16 0.02 1 359 31 31 LEU HA H 4.41 0.02 1 360 31 31 LEU HB2 H 1.25 0.02 1 361 31 31 LEU HB3 H 1.25 0.02 1 362 31 31 LEU HG H 0.83 0.02 1 363 31 31 LEU C C 177.68 0.10 1 364 31 31 LEU CA C 53.66 0.10 1 365 31 31 LEU CB C 43.89 0.10 1 366 31 31 LEU CG C 26.80 0.10 1 367 31 31 LEU CD1 C 23.83 0.10 2 368 31 31 LEU CD2 C 25.89 0.10 2 369 31 31 LEU N N 123.69 0.10 1 370 32 32 THR H H 7.58 0.02 1 371 32 32 THR HA H 4.39 0.02 1 372 32 32 THR HB H 4.74 0.02 1 373 32 32 THR C C 175.27 0.10 1 374 32 32 THR CA C 60.37 0.10 1 375 32 32 THR CB C 70.92 0.10 1 376 32 32 THR CG2 C 22.15 0.10 1 377 32 32 THR N N 113.86 0.10 1 378 33 33 GLU H H 9.03 0.02 1 379 33 33 GLU HA H 3.82 0.02 1 380 33 33 GLU HB2 H 2.09 0.02 2 381 33 33 GLU HB3 H 1.96 0.02 2 382 33 33 GLU HG2 H 2.28 0.02 1 383 33 33 GLU HG3 H 2.28 0.02 1 384 33 33 GLU C C 178.43 0.10 1 385 33 33 GLU CA C 60.06 0.10 1 386 33 33 GLU CB C 28.73 0.10 1 387 33 33 GLU CG C 35.69 0.10 1 388 33 33 GLU CD C 183.36 0.10 1 389 33 33 GLU N N 122.14 0.10 1 390 34 34 GLN H H 8.53 0.02 1 391 34 34 GLN HA H 4.08 0.02 1 392 34 34 GLN HB2 H 2.05 0.02 2 393 34 34 GLN HB3 H 1.96 0.02 2 394 34 34 GLN HG2 H 2.40 0.02 1 395 34 34 GLN HG3 H 2.40 0.02 1 396 34 34 GLN HE22 H 7.22 0.02 1 397 34 34 GLN C C 178.95 0.10 1 398 34 34 GLN CA C 59.05 0.10 1 399 34 34 GLN CB C 28.07 0.10 1 400 34 34 GLN CG C 33.79 0.10 1 401 34 34 GLN CD C 180.29 0.10 1 402 34 34 GLN N N 117.25 0.10 1 403 34 34 GLN NE2 N 112.38 0.10 1 404 35 35 ARG H H 7.80 0.02 1 405 35 35 ARG HA H 4.12 0.02 1 406 35 35 ARG HB2 H 1.79 0.02 1 407 35 35 ARG HB3 H 1.79 0.02 1 408 35 35 ARG HG2 H 1.72 0.02 1 409 35 35 ARG HG3 H 1.72 0.02 1 410 35 35 ARG HD2 H 3.34 0.02 2 411 35 35 ARG HD3 H 3.10 0.02 2 412 35 35 ARG HE H 7.65 0.02 1 413 35 35 ARG HH21 H 7.03 0.02 1 414 35 35 ARG C C 178.20 0.10 1 415 35 35 ARG CA C 58.05 0.10 1 416 35 35 ARG CB C 29.96 0.10 1 417 35 35 ARG CG C 26.50 0.10 1 418 35 35 ARG CD C 43.06 0.10 1 419 35 35 ARG CZ C 159.63 0.10 1 420 35 35 ARG N N 120.76 0.10 1 421 35 35 ARG NE N 84.82 0.10 1 422 35 35 ARG NH2 N 72.49 0.10 1 423 36 36 ARG H H 8.52 0.02 1 424 36 36 ARG HA H 3.67 0.02 1 425 36 36 ARG HB2 H 1.94 0.02 1 426 36 36 ARG HB3 H 1.94 0.02 1 427 36 36 ARG HG2 H 1.48 0.02 1 428 36 36 ARG HG3 H 1.48 0.02 1 429 36 36 ARG HD2 H 3.25 0.02 1 430 36 36 ARG HD3 H 3.25 0.02 1 431 36 36 ARG HE H 7.80 0.02 1 432 36 36 ARG C C 177.77 0.10 1 433 36 36 ARG CA C 60.62 0.10 1 434 36 36 ARG CB C 30.32 0.10 1 435 36 36 ARG CG C 28.50 0.10 1 436 36 36 ARG CD C 43.56 0.10 1 437 36 36 ARG CZ C 160.05 0.10 1 438 36 36 ARG N N 119.80 0.10 1 439 36 36 ARG NE N 83.06 0.10 1 440 37 37 GLN H H 8.09 0.02 1 441 37 37 GLN HA H 4.07 0.02 1 442 37 37 GLN HB2 H 2.20 0.02 1 443 37 37 GLN HB3 H 2.20 0.02 1 444 37 37 GLN HG2 H 2.53 0.02 2 445 37 37 GLN HG3 H 2.44 0.02 2 446 37 37 GLN HE21 H 7.56 0.02 1 447 37 37 GLN HE22 H 6.76 0.02 1 448 37 37 GLN C C 178.95 0.10 1 449 37 37 GLN CA C 59.00 0.10 1 450 37 37 GLN CB C 29.62 0.10 1 451 37 37 GLN CG C 34.07 0.10 1 452 37 37 GLN CD C 180.33 0.10 1 453 37 37 GLN N N 117.19 0.10 1 454 37 37 GLN NE2 N 111.06 0.10 1 455 38 38 SER H H 8.12 0.02 1 456 38 38 SER HA H 4.22 0.02 1 457 38 38 SER HB2 H 3.95 0.02 1 458 38 38 SER HB3 H 3.95 0.02 1 459 38 38 SER C C 177.40 0.10 1 460 38 38 SER CA C 61.69 0.10 1 461 38 38 SER CB C 62.79 0.10 1 462 38 38 SER N N 115.88 0.10 1 463 39 39 LEU H H 8.60 0.02 1 464 39 39 LEU HA H 4.05 0.02 1 465 39 39 LEU HB2 H 1.69 0.02 2 466 39 39 LEU HB3 H 1.35 0.02 2 467 39 39 LEU HG H 1.66 0.02 1 468 39 39 LEU C C 178.43 0.10 1 469 39 39 LEU CA C 57.67 0.10 1 470 39 39 LEU CB C 42.66 0.10 1 471 39 39 LEU CG C 26.58 0.10 1 472 39 39 LEU CD1 C 24.34 0.10 2 473 39 39 LEU CD2 C 24.98 0.10 2 474 39 39 LEU N N 123.00 0.10 1 475 40 40 ALA H H 8.07 0.02 1 476 40 40 ALA HA H 3.74 0.02 1 477 40 40 ALA C C 180.04 0.10 1 478 40 40 ALA CA C 56.36 0.10 1 479 40 40 ALA CB C 17.88 0.10 1 480 40 40 ALA N N 121.36 0.10 1 481 41 41 GLN H H 7.75 0.02 1 482 41 41 GLN HA H 4.06 0.02 1 483 41 41 GLN HB2 H 2.20 0.02 1 484 41 41 GLN HB3 H 2.20 0.02 1 485 41 41 GLN HG2 H 2.53 0.02 1 486 41 41 GLN HG3 H 2.53 0.02 1 487 41 41 GLN HE21 H 7.47 0.02 1 488 41 41 GLN HE22 H 6.84 0.02 1 489 41 41 GLN C C 179.09 0.10 1 490 41 41 GLN CA C 58.59 0.10 1 491 41 41 GLN CB C 28.45 0.10 1 492 41 41 GLN CG C 33.91 0.10 1 493 41 41 GLN CD C 180.35 0.10 1 494 41 41 GLN N N 116.36 0.10 1 495 41 41 GLN NE2 N 111.56 0.10 1 496 42 42 GLU H H 8.36 0.02 1 497 42 42 GLU HA H 4.02 0.02 1 498 42 42 GLU HB2 H 2.11 0.02 2 499 42 42 GLU HB3 H 1.99 0.02 2 500 42 42 GLU HG2 H 2.47 0.02 1 501 42 42 GLU HG3 H 2.47 0.02 1 502 42 42 GLU C C 178.72 0.10 1 503 42 42 GLU CA C 59.38 0.10 1 504 42 42 GLU CB C 29.66 0.10 1 505 42 42 GLU CG C 35.38 0.10 1 506 42 42 GLU CD C 181.87 0.10 1 507 42 42 GLU N N 119.38 0.10 1 508 43 43 LEU H H 8.22 0.02 1 509 43 43 LEU HA H 4.35 0.02 1 510 43 43 LEU HB2 H 1.67 0.02 2 511 43 43 LEU HB3 H 1.40 0.02 2 512 43 43 LEU HG H 1.84 0.02 1 513 43 43 LEU C C 177.59 0.10 1 514 43 43 LEU CA C 54.92 0.10 1 515 43 43 LEU CB C 43.24 0.10 1 516 43 43 LEU CG C 27.19 0.10 1 517 43 43 LEU CD1 C 25.85 0.10 2 518 43 43 LEU CD2 C 22.84 0.10 2 519 43 43 LEU N N 114.47 0.10 1 520 44 44 GLY H H 7.92 0.02 1 521 44 44 GLY HA3 H 3.97 0.02 1 522 44 44 GLY C C 174.75 0.10 1 523 44 44 GLY CA C 46.67 0.10 1 524 44 44 GLY N N 109.88 0.10 1 525 45 45 LEU H H 7.80 0.02 1 526 45 45 LEU HA H 4.73 0.02 1 527 45 45 LEU HB2 H 1.20 0.02 2 528 45 45 LEU HB3 H 1.49 0.02 2 529 45 45 LEU HG H 1.39 0.02 1 530 45 45 LEU C C 175.50 0.10 1 531 45 45 LEU CA C 52.36 0.10 1 532 45 45 LEU CB C 46.77 0.10 1 533 45 45 LEU CG C 26.44 0.10 1 534 45 45 LEU CD1 C 26.10 0.10 2 535 45 45 LEU CD2 C 23.26 0.10 2 536 45 45 LEU N N 119.25 0.10 1 537 46 46 ASN H H 8.60 0.02 1 538 46 46 ASN HA H 4.91 0.02 1 539 46 46 ASN HB2 H 2.93 0.02 2 540 46 46 ASN HB3 H 2.79 0.02 2 541 46 46 ASN HD21 H 7.71 0.02 1 542 46 46 ASN HD22 H 7.13 0.02 1 543 46 46 ASN C C 177.42 0.10 1 544 46 46 ASN CA C 52.48 0.10 1 545 46 46 ASN CB C 40.03 0.10 1 546 46 46 ASN CG C 176.61 0.10 1 547 46 46 ASN N N 117.18 0.10 1 548 46 46 ASN ND2 N 114.05 0.10 1 549 47 47 GLU H H 9.23 0.02 1 550 47 47 GLU HA H 3.70 0.02 1 551 47 47 GLU HB2 H 2.06 0.02 1 552 47 47 GLU HB3 H 2.06 0.02 1 553 47 47 GLU HG2 H 2.35 0.02 2 554 47 47 GLU HG3 H 2.26 0.02 2 555 47 47 GLU C C 178.40 0.10 1 556 47 47 GLU CA C 60.97 0.10 1 557 47 47 GLU CB C 28.86 0.10 1 558 47 47 GLU CG C 36.43 0.10 1 559 47 47 GLU CD C 183.67 0.10 1 560 47 47 GLU N N 122.72 0.10 1 561 48 48 SER H H 8.69 0.02 1 562 48 48 SER HA H 4.13 0.02 1 563 48 48 SER HB2 H 3.95 0.02 1 564 48 48 SER HB3 H 3.95 0.02 1 565 48 48 SER C C 176.62 0.10 1 566 48 48 SER CA C 61.74 0.10 1 567 48 48 SER CB C 62.34 0.10 1 568 48 48 SER N N 115.62 0.10 1 569 49 49 GLN H H 7.88 0.02 1 570 49 49 GLN HA H 4.18 0.02 1 571 49 49 GLN HB2 H 2.49 0.02 2 572 49 49 GLN HB3 H 2.17 0.02 2 573 49 49 GLN HG2 H 2.49 0.02 1 574 49 49 GLN HG3 H 2.49 0.02 1 575 49 49 GLN HE21 H 7.38 0.02 1 576 49 49 GLN HE22 H 6.90 0.02 1 577 49 49 GLN C C 179.44 0.10 1 578 49 49 GLN CA C 58.93 0.10 1 579 49 49 GLN CB C 29.80 0.10 1 580 49 49 GLN CG C 35.38 0.10 1 581 49 49 GLN CD C 179.29 0.10 1 582 49 49 GLN N N 119.98 0.10 1 583 49 49 GLN NE2 N 112.22 0.10 1 584 50 50 ILE H H 7.46 0.02 1 585 50 50 ILE HA H 3.80 0.02 1 586 50 50 ILE HB H 2.01 0.02 1 587 50 50 ILE HG12 H 1.74 0.02 2 588 50 50 ILE HG13 H 1.28 0.02 2 589 50 50 ILE C C 177.13 0.10 1 590 50 50 ILE CA C 64.94 0.10 1 591 50 50 ILE CB C 37.73 0.10 1 592 50 50 ILE CG1 C 29.65 0.10 1 593 50 50 ILE CG2 C 17.55 0.10 1 594 50 50 ILE CD1 C 12.84 0.10 1 595 50 50 ILE N N 118.47 0.10 1 596 51 51 LYS H H 8.21 0.02 1 597 51 51 LYS HA H 4.12 0.02 1 598 51 51 LYS HB2 H 2.05 0.02 2 599 51 51 LYS HB3 H 1.82 0.02 2 600 51 51 LYS HG2 H 1.56 0.02 1 601 51 51 LYS HG3 H 1.56 0.02 1 602 51 51 LYS HD2 H 1.55 0.02 1 603 51 51 LYS HD3 H 1.55 0.02 1 604 51 51 LYS HE2 H 2.88 0.02 1 605 51 51 LYS HE3 H 2.88 0.02 1 606 51 51 LYS C C 179.51 0.10 1 607 51 51 LYS CA C 60.26 0.10 1 608 51 51 LYS CB C 33.09 0.10 1 609 51 51 LYS CG C 25.14 0.10 1 610 51 51 LYS CD C 28.84 0.10 1 611 51 51 LYS CE C 42.16 0.10 1 612 51 51 LYS N N 119.93 0.10 1 613 52 52 ILE H H 8.20 0.02 1 614 52 52 ILE HA H 3.83 0.02 1 615 52 52 ILE HB H 1.96 0.02 1 616 52 52 ILE HG12 H 1.64 0.02 2 617 52 52 ILE HG13 H 1.06 0.02 2 618 52 52 ILE C C 177.56 0.10 1 619 52 52 ILE CA C 64.41 0.10 1 620 52 52 ILE CB C 38.27 0.10 1 621 52 52 ILE CG1 C 28.73 0.10 1 622 52 52 ILE CG2 C 18.64 0.10 1 623 52 52 ILE CD1 C 12.98 0.10 1 624 52 52 ILE N N 118.88 0.10 1 625 53 53 TRP H H 8.10 0.02 1 626 53 53 TRP HA H 4.07 0.02 1 627 53 53 TRP HB2 H 3.54 0.02 2 628 53 53 TRP HB3 H 3.42 0.02 2 629 53 53 TRP HD1 H 7.04 0.02 1 630 53 53 TRP HE1 H 9.57 0.02 1 631 53 53 TRP HE3 H 7.06 0.02 1 632 53 53 TRP HZ2 H 7.01 0.02 1 633 53 53 TRP HZ3 H 5.91 0.02 1 634 53 53 TRP HH2 H 6.32 0.02 1 635 53 53 TRP C C 179.60 0.10 1 636 53 53 TRP CA C 63.33 0.10 1 637 53 53 TRP CB C 29.28 0.10 1 638 53 53 TRP CD1 C 127.44 0.10 1 639 53 53 TRP CE3 C 121.11 0.10 1 640 53 53 TRP CZ2 C 113.59 0.10 1 641 53 53 TRP CZ3 C 121.06 0.10 1 642 53 53 TRP CH2 C 122.78 0.10 1 643 53 53 TRP N N 122.07 0.10 1 644 53 53 TRP NE1 N 128.33 0.10 1 645 54 54 PHE H H 8.71 0.02 1 646 54 54 PHE HA H 3.80 0.02 1 647 54 54 PHE HB2 H 3.56 0.02 2 648 54 54 PHE HB3 H 3.20 0.02 2 649 54 54 PHE HD1 H 7.79 0.02 3 650 54 54 PHE HD2 H 7.79 0.02 3 651 54 54 PHE HE1 H 7.46 0.02 3 652 54 54 PHE HE2 H 7.46 0.02 3 653 54 54 PHE HZ H 7.17 0.02 1 654 54 54 PHE C C 178.27 0.10 1 655 54 54 PHE CA C 63.00 0.10 1 656 54 54 PHE CB C 39.53 0.10 1 657 54 54 PHE CD1 C 132.31 0.10 3 658 54 54 PHE CD2 C 132.31 0.10 3 659 54 54 PHE CE1 C 131.84 0.10 3 660 54 54 PHE CE2 C 131.84 0.10 3 661 54 54 PHE CZ C 129.25 0.10 1 662 54 54 PHE N N 117.81 0.10 1 663 55 55 GLN H H 8.37 0.02 1 664 55 55 GLN HA H 3.98 0.02 1 665 55 55 GLN HB2 H 2.26 0.02 1 666 55 55 GLN HB3 H 2.26 0.02 1 667 55 55 GLN HG2 H 2.48 0.02 1 668 55 55 GLN HG3 H 2.48 0.02 1 669 55 55 GLN HE21 H 7.55 0.02 1 670 55 55 GLN HE22 H 6.91 0.02 1 671 55 55 GLN C C 179.18 0.10 1 672 55 55 GLN CA C 59.14 0.10 1 673 55 55 GLN CB C 28.68 0.10 1 674 55 55 GLN CG C 33.67 0.10 1 675 55 55 GLN CD C 180.76 0.10 1 676 55 55 GLN N N 118.49 0.10 1 677 55 55 GLN NE2 N 111.10 0.10 1 678 56 56 ASN H H 8.47 0.02 1 679 56 56 ASN HA H 4.34 0.02 1 680 56 56 ASN HB2 H 2.73 0.02 2 681 56 56 ASN HB3 H 2.52 0.02 2 682 56 56 ASN HD21 H 7.50 0.02 1 683 56 56 ASN HD22 H 6.86 0.02 1 684 56 56 ASN C C 177.62 0.10 1 685 56 56 ASN CA C 55.43 0.10 1 686 56 56 ASN CB C 37.84 0.10 1 687 56 56 ASN CG C 176.15 0.10 1 688 56 56 ASN N N 118.64 0.10 1 689 56 56 ASN ND2 N 111.88 0.10 1 690 57 57 LYS H H 7.71 0.02 1 691 57 57 LYS HA H 3.49 0.02 1 692 57 57 LYS HB2 H 0.61 0.02 2 693 57 57 LYS HB3 H 0.37 0.02 2 694 57 57 LYS HG2 H -0.24 0.02 2 695 57 57 LYS HG3 H -0.37 0.02 2 696 57 57 LYS HD2 H 0.71 0.02 2 697 57 57 LYS HD3 H 0.38 0.02 2 698 57 57 LYS HE2 H 2.12 0.02 1 699 57 57 LYS HE3 H 2.12 0.02 1 700 57 57 LYS C C 179.11 0.10 1 701 57 57 LYS CA C 57.33 0.10 1 702 57 57 LYS CB C 30.77 0.10 1 703 57 57 LYS CG C 22.37 0.10 1 704 57 57 LYS CD C 27.29 0.10 1 705 57 57 LYS CE C 41.78 0.10 1 706 57 57 LYS N N 120.96 0.10 1 707 58 58 ARG H H 8.00 0.02 1 708 58 58 ARG HA H 4.06 0.02 1 709 58 58 ARG HB2 H 2.04 0.02 2 710 58 58 ARG HB3 H 1.81 0.02 2 711 58 58 ARG HG2 H 1.43 0.02 1 712 58 58 ARG HG3 H 1.43 0.02 1 713 58 58 ARG HD2 H 2.93 0.02 2 714 58 58 ARG HD3 H 2.87 0.02 2 715 58 58 ARG HE H 7.55 0.02 1 716 58 58 ARG C C 178.27 0.10 1 717 58 58 ARG CA C 59.63 0.10 1 718 58 58 ARG CB C 31.25 0.10 1 719 58 58 ARG CG C 29.05 0.10 1 720 58 58 ARG CD C 42.07 0.10 1 721 58 58 ARG CZ C 159.48 0.10 1 722 58 58 ARG N N 118.19 0.10 1 723 58 58 ARG NE N 83.99 0.10 1 724 59 59 ALA H H 7.71 0.02 1 725 59 59 ALA HA H 4.16 0.02 1 726 59 59 ALA C C 178.83 0.10 1 727 59 59 ALA CA C 53.91 0.10 1 728 59 59 ALA CB C 18.57 0.10 1 729 59 59 ALA N N 121.38 0.10 1 730 60 60 LYS H H 7.74 0.02 1 731 60 60 LYS HA H 4.12 0.02 1 732 60 60 LYS HB2 H 1.76 0.02 1 733 60 60 LYS HB3 H 1.76 0.02 1 734 60 60 LYS HG2 H 1.38 0.02 1 735 60 60 LYS HG3 H 1.38 0.02 1 736 60 60 LYS HD2 H 1.37 0.02 1 737 60 60 LYS HD3 H 1.37 0.02 1 738 60 60 LYS HE2 H 2.93 0.02 1 739 60 60 LYS HE3 H 2.93 0.02 1 740 60 60 LYS C C 177.57 0.10 1 741 60 60 LYS CA C 57.06 0.10 1 742 60 60 LYS CB C 33.04 0.10 1 743 60 60 LYS CG C 24.77 0.10 1 744 60 60 LYS CD C 28.93 0.10 1 745 60 60 LYS CE C 42.15 0.10 1 746 60 60 LYS N N 118.39 0.10 1 747 61 61 ILE H H 7.77 0.02 1 748 61 61 ILE HA H 4.03 0.02 1 749 61 61 ILE HB H 1.92 0.02 1 750 61 61 ILE HG12 H 1.53 0.02 1 751 61 61 ILE HG13 H 1.25 0.02 1 752 61 61 ILE C C 176.69 0.10 1 753 61 61 ILE CA C 61.93 0.10 1 754 61 61 ILE CB C 38.28 0.10 1 755 61 61 ILE CG1 C 27.70 0.10 1 756 61 61 ILE CG2 C 17.46 0.10 1 757 61 61 ILE CD1 C 13.16 0.10 1 758 61 61 ILE N N 120.53 0.10 1 759 62 62 LYS H H 8.19 0.02 1 760 62 62 LYS HA H 4.24 0.02 1 761 62 62 LYS HB2 H 1.86 0.02 1 762 62 62 LYS HB3 H 1.86 0.02 1 763 62 62 LYS HG2 H 1.44 0.02 1 764 62 62 LYS HG3 H 1.44 0.02 1 765 62 62 LYS HD2 H 1.69 0.02 1 766 62 62 LYS HD3 H 1.69 0.02 1 767 62 62 LYS HE2 H 3.27 0.02 1 768 62 62 LYS HE3 H 3.27 0.02 1 769 62 62 LYS C C 176.90 0.10 1 770 62 62 LYS CA C 56.58 0.10 1 771 62 62 LYS CB C 32.89 0.10 1 772 62 62 LYS CG C 25.62 0.10 1 773 62 62 LYS CD C 27.67 0.10 1 774 62 62 LYS CE C 43.26 0.10 1 775 62 62 LYS N N 125.17 0.10 1 776 63 63 LYS H H 8.22 0.02 1 777 63 63 LYS HA H 4.23 0.02 1 778 63 63 LYS HB2 H 1.84 0.02 1 779 63 63 LYS HB3 H 1.84 0.02 1 780 63 63 LYS HG2 H 1.44 0.02 1 781 63 63 LYS HG3 H 1.44 0.02 1 782 63 63 LYS HD2 H 1.66 0.02 1 783 63 63 LYS HD3 H 1.66 0.02 1 784 63 63 LYS HE2 H 3.00 0.02 1 785 63 63 LYS HE3 H 3.00 0.02 1 786 63 63 LYS C C 176.62 0.10 1 787 63 63 LYS CA C 56.89 0.10 1 788 63 63 LYS CB C 32.81 0.10 1 789 63 63 LYS CG C 24.79 0.10 1 790 63 63 LYS CD C 28.93 0.10 1 791 63 63 LYS CE C 42.18 0.10 1 792 63 63 LYS N N 122.66 0.10 1 793 64 64 ALA H H 8.34 0.02 1 794 64 64 ALA HA H 4.33 0.02 1 795 64 64 ALA C C 178.10 0.10 1 796 64 64 ALA CA C 52.82 0.10 1 797 64 64 ALA CB C 19.23 0.10 1 798 64 64 ALA N N 125.22 0.10 1 799 65 65 THR H H 8.03 0.02 1 800 65 65 THR HA H 4.29 0.02 1 801 65 65 THR HB H 4.21 0.02 1 802 65 65 THR C C 174.49 0.10 1 803 65 65 THR CA C 61.93 0.10 1 804 65 65 THR CB C 69.90 0.10 1 805 65 65 THR CG2 C 21.70 0.10 1 806 65 65 THR N N 112.54 0.10 1 807 66 66 GLN H H 8.27 0.02 1 808 66 66 GLN HA H 4.34 0.02 1 809 66 66 GLN HB2 H 2.36 0.02 1 810 66 66 GLN HB3 H 1.99 0.02 1 811 66 66 GLN HG2 H 2.35 0.02 1 812 66 66 GLN HG3 H 2.35 0.02 1 813 66 66 GLN HE21 H 7.60 0.02 1 814 66 66 GLN HE22 H 6.84 0.02 1 815 66 66 GLN C C 174.65 0.10 1 816 66 66 GLN CA C 55.78 0.10 1 817 66 66 GLN CB C 29.69 0.10 1 818 66 66 GLN CG C 33.89 0.10 1 819 66 66 GLN CD C 180.97 0.10 1 820 66 66 GLN N N 122.84 0.10 1 821 66 66 GLN NE2 N 112.51 0.10 1 822 67 67 ALA H H 8.04 0.02 1 823 67 67 ALA HA H 4.11 0.02 1 824 67 67 ALA C C 173.46 0.10 1 825 67 67 ALA CA C 53.81 0.10 1 826 67 67 ALA CB C 20.12 0.10 1 827 67 67 ALA N N 131.20 0.10 1 stop_ save_