data_19196 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; N-terminal domain of (Y81F)-EhCaBP1 structure ; _BMRB_accession_number 19196 _BMRB_flat_file_name bmr19196.str _Entry_type original _Submission_date 2013-04-26 _Accession_date 2013-04-26 _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 Chary Kandala 'V R' . 2 Rout Ashok K. . 3 Patel Sunita . . 4 Bhattacharya Alok . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 271 "13C chemical shifts" 248 "15N chemical shifts" 60 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-10-11 update BMRB 'update entry citation' 2013-06-17 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 19193 'N-terminal domain of (Y81F)-EhCaBP1' 19197 'C-terminal structure of (Y81F)-EhCaBP1' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Functional manipulation of a calcium-binding protein from Entamoeba histolytica guided by paramagnetic NMR.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23782698 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rout Ashok K. . 2 Patel Sunita . . 3 Somlata . . . 4 Shukla Manish . . 5 Saraswathi Deepa . . 6 Bhattacharya Alok V.R. . 7 Chary Kandala . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 288 _Journal_issue 32 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 23473 _Page_last 23487 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name (Y81F)-EhCaBP1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label (Y81F)-EhCaBP1 $(Y81F)-EhCaBP1 EhCaBP1 $EhCaBP1 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_(Y81F)-EhCaBP1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common (Y81F)-EhCaBP1 _Molecular_mass 7380.329 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 66 _Mol_residue_sequence ; MAEALFKEIDVNGDGAVSYE EVKAFVSKKRAIKNEQLLQL IFKSIDADGNGEIDQNEFAK FYGSIQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ALA 3 3 GLU 4 4 ALA 5 5 LEU 6 6 PHE 7 7 LYS 8 8 GLU 9 9 ILE 10 10 ASP 11 11 VAL 12 12 ASN 13 13 GLY 14 14 ASP 15 15 GLY 16 16 ALA 17 17 VAL 18 18 SER 19 19 TYR 20 20 GLU 21 21 GLU 22 22 VAL 23 23 LYS 24 24 ALA 25 25 PHE 26 26 VAL 27 27 SER 28 28 LYS 29 29 LYS 30 30 ARG 31 31 ALA 32 32 ILE 33 33 LYS 34 34 ASN 35 35 GLU 36 36 GLN 37 37 LEU 38 38 LEU 39 39 GLN 40 40 LEU 41 41 ILE 42 42 PHE 43 43 LYS 44 44 SER 45 45 ILE 46 46 ASP 47 47 ALA 48 48 ASP 49 49 GLY 50 50 ASN 51 51 GLY 52 52 GLU 53 53 ILE 54 54 ASP 55 55 GLN 56 56 ASN 57 57 GLU 58 58 PHE 59 59 ALA 60 60 LYS 61 61 PHE 62 62 TYR 63 63 GLY 64 64 SER 65 65 ILE 66 66 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 19193 (Y81F)-EhCaBP1 100.00 66 100.00 100.00 3.55e-37 PDB 2M7K "Nmr Solution Structure Of N-terminal Domain Of (y81f)-ehcabp1" 100.00 66 100.00 100.00 3.55e-37 PDB 2M7M "N-terminal Domain Of Ehcabp1 Structure" 100.00 66 100.00 100.00 3.55e-37 PDB 3LI6 "Crystal Structure And Trimer-Monomer Transition Of N-Terminal Domain Of Ehcabp1 From Entamoeba Histolytica" 100.00 66 100.00 100.00 3.55e-37 stop_ save_ save_EhCaBP1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common EhCaBP1 _Molecular_mass 851.608 _Mol_thiol_state 'not present' _Details . _Residue_count 134 _Mol_residue_sequence ; MAEALFKEIDVNGDGAVSYE EVKAFVSKKRAIKNEQLLQL IFKSIDADGNGEIDQNEFAK FYGSIQGQDLSDDKIGLKVL FKLMDVDGDGKLTKEEVTSF FKKHGIEKVAEQVMKADANG DGYITLEEFLEFSL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ALA 3 3 GLU 4 4 ALA 5 5 LEU 6 6 PHE 7 7 LYS 8 8 GLU 9 9 ILE 10 10 ASP 11 11 VAL 12 12 ASN 13 13 GLY 14 14 ASP 15 15 GLY 16 16 ALA 17 17 VAL 18 18 SER 19 19 TYR 20 20 GLU 21 21 GLU 22 22 VAL 23 23 LYS 24 24 ALA 25 25 PHE 26 26 VAL 27 27 SER 28 28 LYS 29 29 LYS 30 30 ARG 31 31 ALA 32 32 ILE 33 33 LYS 34 34 ASN 35 35 GLU 36 36 GLN 37 37 LEU 38 38 LEU 39 39 GLN 40 40 LEU 41 41 ILE 42 42 PHE 43 43 LYS 44 44 SER 45 45 ILE 46 46 ASP 47 47 ALA 48 48 ASP 49 49 GLY 50 50 ASN 51 51 GLY 52 52 GLU 53 53 ILE 54 54 ASP 55 55 GLN 56 56 ASN 57 57 GLU 58 58 PHE 59 59 ALA 60 60 LYS 61 61 PHE 62 62 TYR 63 63 GLY 64 64 SER 65 65 ILE 66 66 GLN 67 67 GLY 68 68 GLN 69 69 ASP 70 70 LEU 71 71 SER 72 72 ASP 73 73 ASP 74 74 LYS 75 75 ILE 76 76 GLY 77 77 LEU 78 78 LYS 79 79 VAL 80 80 LEU 81 81 PHE 82 82 LYS 83 83 LEU 84 84 MET 85 85 ASP 86 86 VAL 87 87 ASP 88 88 GLY 89 89 ASP 90 90 GLY 91 91 LYS 92 92 LEU 93 93 THR 94 94 LYS 95 95 GLU 96 96 GLU 97 97 VAL 98 98 THR 99 99 SER 100 100 PHE 101 101 PHE 102 102 LYS 103 103 LYS 104 104 HIS 105 105 GLY 106 106 ILE 107 107 GLU 108 108 LYS 109 109 VAL 110 110 ALA 111 111 GLU 112 112 GLN 113 113 VAL 114 114 MET 115 115 LYS 116 116 ALA 117 117 ASP 118 118 ALA 119 119 ASN 120 120 GLY 121 121 ASP 122 122 GLY 123 123 TYR 124 124 ILE 125 125 THR 126 126 LEU 127 127 GLU 128 128 GLU 129 129 PHE 130 130 LEU 131 131 GLU 132 132 PHE 133 133 SER 134 134 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 19197 (Y81F)-EhCaBP1 100.00 134 100.00 100.00 1.68e-86 BMRB 4271 Eh_CaBP 100.00 134 99.25 100.00 3.14e-86 PDB 1JFJ "Nmr Solution Structure Of An Ef-Hand Calcium Binding Protein From Entamoeba Histolytica" 99.25 134 99.25 100.00 3.35e-85 PDB 1JFK "Minimum Energy Representative Structure Of A Calcium Bound Ef-hand Protein From Entamoeba Histolytica" 99.25 134 99.25 100.00 3.35e-85 PDB 2M7N "C-terminal Structure Of (y81f)-ehcabp1" 100.00 134 100.00 100.00 1.68e-86 PDB 2NXQ "Crystal Structure Of Calcium Binding Protein 1 From Entamoeba Histolytica: A Novel Arrangement Of Ef Hand Motifs" 100.00 134 99.25 100.00 3.14e-86 PDB 3PX1 "Structure Of Calcium Binding Protein-1 From Entamoeba Histolytica In Complex With Strontium" 100.00 134 99.25 100.00 3.14e-86 PDB 3QJK "Structure Of Calcium Binding Protein-1 From Entamoeba Histolytica In Complex With Lead" 100.00 134 99.25 100.00 3.14e-86 PDB 3ULG "Crystal Structure Of Calcium-Binding Protein-1 From Entamoeba Histolytica In Complex With Barium" 100.00 134 99.25 100.00 3.14e-86 DBJ BAN39246 "calcium-binding protein 1 (EhCBP1) [Entamoeba histolytica]" 100.00 134 99.25 100.00 3.14e-86 GB AAA29089 "calcium-binding protein 1 [Entamoeba histolytica]" 100.00 134 98.51 99.25 2.47e-85 GB EAL48959 "calcium-binding protein 1 (EhCBP1) [Entamoeba histolytica HM-1:IMSS]" 100.00 134 99.25 100.00 3.14e-86 GB EKE39141 "calcium-binding protein 1 (EhCBP1), putative [Entamoeba nuttalli P19]" 100.00 134 97.76 99.25 8.39e-85 GB EMD43507 "calcium binding protein, putative [Entamoeba histolytica KU27]" 100.00 134 99.25 100.00 3.14e-86 GB EMH75928 "calcium-binding protein 1 (EhCBP1), putative [Entamoeba histolytica HM-1:IMSS-B]" 100.00 134 99.25 100.00 3.14e-86 REF XP_008858522 "calcium-binding protein 1 (EhCBP1), putative [Entamoeba nuttalli P19]" 100.00 134 97.76 99.25 8.39e-85 REF XP_654345 "calcium-binding protein 1 (EhCBP1) [Entamoeba histolytica HM-1:IMSS]" 100.00 134 99.25 100.00 3.14e-86 SP P38505 "RecName: Full=Calcium-binding protein; Short=CABP [Entamoeba histolytica]" 100.00 134 99.25 100.00 3.14e-86 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $(Y81F)-EhCaBP1 Eukaryotes 5759 Eukaryota . Entamoeba histolytica 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 $(Y81F)-EhCaBP1 'recombinant technology' . Escherichia coli . pET30a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '(u-15N), (Y81F)-EhCaBP1' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $(Y81F)-EhCaBP1 0.8 mM '[U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '(u-15N/13C), (Y81F)-EhCaBP1' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $(Y81F)-EhCaBP1 0.8 mM '[U-99% 13C; U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '(u-15N/13C), (Y81F)-EhCaBP1' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $(Y81F)-EhCaBP1 0.8 mM '[U-99% 13C; U-99% 15N]' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 'data analysis' processing stop_ _Details . save_ save_Felix _Saveframe_category software _Name FELIX _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'data analysis' processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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' 0.05 . M pH 7.4 . pH pressure 1 . atm temperature 298 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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 '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HNCACB' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' '3D HCCH-TOCSY' '3D 1H-13C NOESY' 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 (Y81F)-EhCaBP1 _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 5 5 LEU H H 7.998 0.02 1 2 5 5 LEU HA H 4.210 0.02 1 3 5 5 LEU HB2 H 1.690 0.02 2 4 5 5 LEU HG H 1.580 0.02 1 5 5 5 LEU HD1 H 0.820 0.02 2 6 5 5 LEU CA C 58.825 0.30 1 7 5 5 LEU CB C 42.265 0.30 1 8 5 5 LEU CG C 29.002 0.30 1 9 5 5 LEU CD1 C 25.063 0.30 1 10 5 5 LEU CD2 C 24.275 0.30 1 11 5 5 LEU N N 120.669 0.02 1 12 6 6 PHE H H 7.276 0.02 1 13 6 6 PHE HA H 3.860 0.02 1 14 6 6 PHE HB2 H 2.650 0.02 2 15 6 6 PHE HB3 H 2.250 0.02 2 16 6 6 PHE C C 175.520 0.30 1 17 6 6 PHE CA C 63.214 0.30 1 18 6 6 PHE CB C 39.018 0.30 1 19 6 6 PHE N N 117.996 0.30 1 20 7 7 LYS H H 7.523 0.02 1 21 7 7 LYS HA H 3.961 0.02 1 22 7 7 LYS HB2 H 1.881 0.02 2 23 7 7 LYS HG2 H 1.390 0.02 2 24 7 7 LYS HD2 H 1.720 0.02 1 25 7 7 LYS C C 175.105 0.30 1 26 7 7 LYS CA C 58.770 0.30 1 27 7 7 LYS CB C 32.237 0.30 1 28 7 7 LYS CG C 24.838 0.30 1 29 7 7 LYS CD C 28.776 0.30 1 30 7 7 LYS CE C 42.281 0.30 1 31 7 7 LYS N N 114.616 0.30 1 32 8 8 GLU H H 7.276 0.02 1 33 8 8 GLU HA H 3.860 0.02 1 34 8 8 GLU HB2 H 2.120 0.02 2 35 8 8 GLU HB3 H 2.220 0.02 2 36 8 8 GLU HG2 H 2.290 0.02 2 37 8 8 GLU C C 174.994 0.30 1 38 8 8 GLU CA C 58.259 0.30 1 39 8 8 GLU CB C 29.303 0.30 1 40 8 8 GLU CG C 36.542 0.30 1 41 8 8 GLU N N 117.996 0.30 1 42 9 9 ILE H H 7.166 0.02 1 43 9 9 ILE HA H 3.442 0.02 1 44 9 9 ILE HB H 1.460 0.02 1 45 9 9 ILE HG12 H 1.160 0.02 2 46 9 9 ILE HD1 H 0.820 0.02 1 47 9 9 ILE C C 177.62 0.30 1 48 9 9 ILE CA C 63.411 0.30 1 49 9 9 ILE CB C 37.711 0.30 1 50 9 9 ILE CG1 C 27.426 0.30 1 51 9 9 ILE CG2 C 19.211 0.30 1 52 9 9 ILE CD1 C 13.927 0.30 1 53 9 9 ILE N N 117.880 0.30 1 54 10 10 ASP H H 7.629 0.02 1 55 10 10 ASP HA H 3.852 0.02 1 56 10 10 ASP HB2 H 2.500 0.02 2 57 10 10 ASP C C 174.446 0.30 1 58 10 10 ASP CA C 52.387 0.30 1 59 10 10 ASP CB C 38.297 0.30 1 60 10 10 ASP N N 119.154 0.30 1 61 11 11 VAL H H 7.956 0.02 1 62 11 11 VAL HA H 3.810 0.02 1 63 11 11 VAL HB H 2.150 0.02 1 64 11 11 VAL HG1 H 0.850 0.02 2 65 11 11 VAL C C 174.883 0.30 1 66 11 11 VAL CA C 64.888 0.30 1 67 11 11 VAL CB C 31.920 0.30 1 68 11 11 VAL CG1 C 21.686 0.30 1 69 11 11 VAL CG2 C 21.011 0.30 1 70 11 11 VAL N N 124.080 0.30 1 71 12 12 ASN H H 7.630 0.02 1 72 12 12 ASN HA H 4.760 0.02 1 73 12 12 ASN HB2 H 3.350 0.02 2 74 12 12 ASN HB3 H 2.970 0.02 2 75 12 12 ASN C C 173.671 0.30 1 76 12 12 ASN CA C 51.618 0.30 1 77 12 12 ASN CB C 36.572 0.30 1 78 12 12 ASN N N 114.490 0.30 1 79 13 13 GLY H H 7.643 0.02 1 80 13 13 GLY HA2 H 4.430 0.02 1 81 13 13 GLY C C 172.031 0.30 1 82 13 13 GLY CA C 46.998 0.30 1 83 13 13 GLY N N 109.255 0.30 1 84 14 14 ASP H H 7.956 0.02 1 85 14 14 ASP HA H 4.530 0.02 1 86 14 14 ASP HB2 H 3.190 0.02 2 87 14 14 ASP HB3 H 2.490 0.02 2 88 14 14 ASP C C 174.877 0.30 1 89 14 14 ASP CA C 52.873 0.30 1 90 14 14 ASP CB C 40.029 0.30 1 91 14 14 ASP N N 118.441 0.30 1 92 15 15 GLY H H 10.286 0.02 1 93 15 15 GLY HA2 H 4.531 0.02 1 94 15 15 GLY C C 169.627 0.30 1 95 15 15 GLY CA C 45.873 0.30 1 96 15 15 GLY N N 118.441 0.30 1 97 16 16 ALA H H 7.883 0.02 1 98 16 16 ALA HA H 4.930 0.02 1 99 16 16 ALA HB H 1.160 0.02 1 100 16 16 ALA C C 172.696 0.30 1 101 16 16 ALA CA C 49.879 0.30 1 102 16 16 ALA CB C 22.138 0.30 1 103 16 16 ALA N N 122.512 0.30 1 104 17 17 VAL H H 9.373 0.02 1 105 17 17 VAL HA H 4.940 0.02 1 106 17 17 VAL HB H 1.900 0.02 1 107 17 17 VAL HG1 H 0.780 0.02 2 108 17 17 VAL C C 172.461 0.30 1 109 17 17 VAL CA C 60.441 0.30 1 110 17 17 VAL CB C 32.536 0.30 1 111 17 17 VAL CG1 C 23.825 0.30 1 112 17 17 VAL N N 124.615 0.30 1 113 18 18 SER H H 8.885 0.02 1 114 18 18 SER HA H 4.970 0.02 1 115 18 18 SER HB2 H 4.570 0.02 2 116 18 18 SER HB3 H 4.100 0.02 2 117 18 18 SER C C 172.145 0.02 1 118 18 18 SER CA C 55.641 0.02 1 119 18 18 SER CB C 66.313 0.02 1 120 18 18 SER N N 125.090 0.02 1 121 19 19 TYR H H 9.180 0.02 1 122 19 19 TYR HA H 4.960 0.02 1 123 19 19 TYR HB2 H 2.490 0.02 2 124 19 19 TYR HB3 H 1.910 0.02 2 125 19 19 TYR C C 174.218 0.30 1 126 19 19 TYR CA C 62.398 0.30 1 127 19 19 TYR CB C 36.859 0.30 1 128 19 19 TYR N N 123.319 0.30 1 129 20 20 GLU H H 8.520 0.02 1 130 20 20 GLU HA H 4.780 0.02 1 131 20 20 GLU HB2 H 2.050 0.02 2 132 20 20 GLU HG2 H 2.370 0.02 2 133 20 20 GLU C C 177.285 0.30 1 134 20 20 GLU CA C 59.770 0.30 1 135 20 20 GLU CB C 28.465 0.30 1 136 20 20 GLU CG C 36.879 0.30 1 137 20 20 GLU N N 117.323 0.30 1 138 21 21 GLU H H 7.738 0.02 1 139 21 21 GLU HA H 4.780 0.02 1 140 21 21 GLU HB2 H 2.380 0.02 2 141 21 21 GLU HG2 H 2.190 0.02 2 142 21 21 GLU C C 177.617 0.30 1 143 21 21 GLU CA C 58.901 0.30 1 144 21 21 GLU CB C 27.898 0.30 1 145 21 21 GLU CG C 37.555 0.30 1 146 21 21 GLU N N 120.067 0.30 1 147 22 22 VAL H H 8.110 0.02 1 148 22 22 VAL HA H 3.500 0.02 1 149 22 22 VAL HB H 2.250 0.02 1 150 22 22 VAL HG1 H 0.850 0.02 2 151 22 22 VAL HG2 H 0.800 0.02 2 152 22 22 VAL C C 173.899 0.30 1 153 22 22 VAL CA C 67.530 0.30 1 154 22 22 VAL CB C 30.781 0.30 1 155 22 22 VAL CG1 C 22.137 0.30 1 156 22 22 VAL CG2 C 21.011 0.30 1 157 22 22 VAL N N 122.931 0.30 1 158 23 23 LYS H H 8.613 0.02 1 159 23 23 LYS HA H 3.500 0.02 1 160 23 23 LYS HB2 H 1.970 0.02 2 161 23 23 LYS HG2 H 1.380 0.02 2 162 23 23 LYS HD2 H 1.720 0.02 1 163 23 23 LYS HE2 H 2.840 0.02 2 164 23 23 LYS C C 175.965 0.30 1 165 23 23 LYS CA C 60.155 0.30 1 166 23 23 LYS CB C 31.640 0.30 1 167 23 23 LYS CG C 24.950 0.30 1 168 23 23 LYS CD C 29.677 0.30 1 169 23 23 LYS CE C 42.056 0.30 1 170 23 23 LYS N N 120.609 0.30 1 171 24 24 ALA H H 8.038 0.02 1 172 24 24 ALA HA H 4.020 0.02 1 173 24 24 ALA HB H 1.530 0.02 1 174 24 24 ALA C C 176.843 0.30 1 175 24 24 ALA CA C 54.755 0.30 1 176 24 24 ALA CB C 18.084 0.30 1 177 24 24 ALA N N 121.619 0.30 1 178 25 25 PHE H H 7.668 0.02 1 179 25 25 PHE HA H 4.220 0.02 1 180 25 25 PHE HB2 H 3.510 0.02 2 181 25 25 PHE HB3 H 3.210 0.02 2 182 25 25 PHE C C 174.657 0.30 1 183 25 25 PHE CA C 61.143 0.30 1 184 25 25 PHE CB C 39.566 0.30 1 185 25 25 PHE N N 118.380 0.30 1 186 26 26 VAL H H 8.667 0.02 1 187 26 26 VAL HA H 3.180 0.02 1 188 26 26 VAL HB H 2.160 0.02 1 189 26 26 VAL HG1 H 0.910 0.02 2 190 26 26 VAL HG2 H 0.860 0.02 2 191 26 26 VAL C C 175.212 0.30 1 192 26 26 VAL CA C 66.539 0.30 1 193 26 26 VAL CB C 31.406 0.30 1 194 26 26 VAL CG1 C 22.587 0.30 1 195 26 26 VAL CG2 C 21.860 0.30 1 196 26 26 VAL N N 117.975 0.30 1 197 27 27 SER H H 8.138 0.02 1 198 27 27 SER HA H 4.900 0.02 1 199 27 27 SER HB2 H 4.020 0.02 2 200 27 27 SER C C 172.256 0.30 1 201 27 27 SER CA C 60.403 0.30 1 202 27 27 SER CB C 63.131 0.30 1 203 27 27 SER N N 112.988 0.30 1 204 28 28 LYS H H 7.077 0.02 1 205 28 28 LYS HA H 4.060 0.02 1 206 28 28 LYS HB2 H 1.830 0.02 2 207 28 28 LYS HG2 H 1.410 0.02 2 208 28 28 LYS HD2 H 1.580 0.02 1 209 28 28 LYS HE2 H 2.860 0.02 2 210 28 28 LYS C C 174.753 0.30 1 211 28 28 LYS CA C 57.899 0.30 1 212 28 28 LYS CB C 32.223 0.30 1 213 28 28 LYS CG C 25.175 0.30 1 214 28 28 LYS CD C 29.339 0.30 1 215 28 28 LYS CE C 45.770 0.30 1 216 28 28 LYS N N 119.278 0.30 1 217 29 29 LYS H H 7.452 0.02 1 218 29 29 LYS HA H 4.260 0.02 1 219 29 29 LYS HB2 H 1.720 0.02 2 220 29 29 LYS HB3 H 1.620 0.02 2 221 29 29 LYS HG2 H 1.580 0.02 2 222 29 29 LYS HD2 H 1.730 0.02 1 223 29 29 LYS HE2 H 2.930 0.02 2 224 29 29 LYS C C 173.137 0.30 1 225 29 29 LYS CA C 55.008 0.30 1 226 29 29 LYS CB C 33.689 0.30 1 227 29 29 LYS CG C 24.275 0.30 1 228 29 29 LYS CD C 28.101 0.30 1 229 29 29 LYS CE C 42.506 0.30 1 230 29 29 LYS N N 116.136 0.30 1 231 30 30 ARG H H 8.079 0.02 1 232 30 30 ARG HA H 4.470 0.02 1 233 30 30 ARG HB2 H 1.900 0.02 2 234 30 30 ARG HB3 H 1.800 0.02 2 235 30 30 ARG HG2 H 1.620 0.02 2 236 30 30 ARG HD2 H 3.210 0.02 1 237 30 30 ARG C C 169.632 0.30 1 238 30 30 ARG CA C 54.380 0.30 1 239 30 30 ARG CB C 31.072 0.30 1 240 30 30 ARG CG C 26.301 0.30 1 241 30 30 ARG CD C 43.182 0.30 1 242 30 30 ARG N N 116.823 0.30 1 243 31 31 ALA H H 7.929 0.02 1 244 31 31 ALA HA H 4.460 0.02 1 245 31 31 ALA HB H 1.330 0.02 1 246 31 31 ALA C C 175.120 0.30 1 247 31 31 ALA CA C 50.997 0.30 1 248 31 31 ALA CB C 18.095 0.30 1 249 31 31 ALA N N 121.111 0.30 1 250 32 32 ILE H H 8.552 0.02 1 251 32 32 ILE HA H 4.390 0.02 1 252 32 32 ILE HB H 1.860 0.02 1 253 32 32 ILE HG12 H 1.290 0.02 1 254 32 32 ILE HG2 H 1.120 0.02 1 255 32 32 ILE HD1 H 0.780 0.02 1 256 32 32 ILE C C 173.398 0.30 1 257 32 32 ILE CA C 61.031 0.30 1 258 32 32 ILE CB C 37.165 0.30 1 259 32 32 ILE CG1 C 26.751 0.30 1 260 32 32 ILE CG2 C 16.847 0.30 1 261 32 32 ILE CD1 C 14.034 0.30 1 262 32 32 ILE N N 123.829 0.30 1 263 33 33 LYS H H 9.444 0.02 1 264 33 33 LYS HA H 4.020 0.02 1 265 33 33 LYS HB2 H 1.910 0.02 2 266 33 33 LYS HG2 H 1.410 0.02 2 267 33 33 LYS HD2 H 1.580 0.02 1 268 33 33 LYS HE2 H 2.860 0.02 2 269 33 33 LYS C C 174.009 0.30 1 270 33 33 LYS CA C 56.641 0.30 1 271 33 33 LYS CB C 37.410 0.30 1 272 33 33 LYS CG C 25.063 0.30 1 273 33 33 LYS CD C 28.889 0.30 1 274 33 33 LYS CE C 42.056 0.30 1 275 33 33 LYS N N 130.536 0.30 1 276 34 34 ASN H H 8.724 0.02 1 277 34 34 ASN HA H 4.780 0.02 1 278 34 34 ASN HB2 H 3.070 0.02 2 279 34 34 ASN HB3 H 2.660 0.02 2 280 34 34 ASN C C 171.824 0.30 1 281 34 34 ASN CA C 51.003 0.30 1 282 34 34 ASN CB C 38.288 0.30 1 283 34 34 ASN N N 120.119 0.30 1 284 35 35 GLU H H 8.860 0.02 1 285 35 35 GLU HA H 4.290 0.02 1 286 35 35 GLU HB2 H 1.840 0.02 2 287 35 35 GLU HB3 H 1.650 0.02 2 288 35 35 GLU HG2 H 2.340 0.02 2 289 35 35 GLU C C 174.770 0.30 1 290 35 35 GLU CA C 59.307 0.30 1 291 35 35 GLU CB C 28.756 0.30 1 292 35 35 GLU CG C 35.416 0.30 1 293 35 35 GLU N N 124.613 0.30 1 294 36 36 GLN H H 8.346 0.02 1 295 36 36 GLN HA H 4.780 0.02 1 296 36 36 GLN HB2 H 2.190 0.02 2 297 36 36 GLN HB3 H 2.182 0.02 2 298 36 36 GLN HG2 H 2.360 0.02 2 299 36 36 GLN C C 176.083 0.30 1 300 36 36 GLN CA C 59.141 0.30 1 301 36 36 GLN CB C 27.596 0.30 1 302 36 36 GLN CG C 34.066 0.30 1 303 36 36 GLN N N 118.117 0.30 1 304 37 37 LEU H H 7.469 0.02 1 305 37 37 LEU HA H 4.100 0.02 1 306 37 37 LEU HB2 H 1.970 0.02 2 307 37 37 LEU HB3 H 1.630 0.02 2 308 37 37 LEU HG H 1.630 0.02 1 309 37 37 LEU HD1 H 0.820 0.02 2 310 37 37 LEU HD2 H 0.790 0.02 2 311 37 37 LEU C C 175.096 0.30 1 312 37 37 LEU CA C 57.387 0.30 1 313 37 37 LEU CB C 41.203 0.30 1 314 37 37 LEU CG C 30.915 0.30 1 315 37 37 LEU CD1 C 25.175 0.30 1 316 37 37 LEU CD2 C 24.590 0.30 1 317 37 37 LEU N N 119.945 0.30 1 318 38 38 LEU H H 7.110 0.02 1 319 38 38 LEU HA H 4.130 0.02 1 320 38 38 LEU HB2 H 2.550 0.02 2 321 38 38 LEU HB3 H 1.440 0.02 2 322 38 38 LEU HG H 1.580 0.02 1 323 38 38 LEU HD1 H 0.800 0.02 2 324 38 38 LEU HD2 H 0.780 0.02 2 325 38 38 LEU C C 175.531 0.30 1 326 38 38 LEU CA C 57.873 0.30 1 327 38 38 LEU CB C 40.865 0.30 1 328 38 38 LEU CG C 25.963 0.30 1 329 38 38 LEU CD1 C 23.262 0.30 1 330 38 38 LEU N N 119.102 0.30 1 331 39 39 GLN H H 8.579 0.02 1 332 39 39 GLN HA H 3.930 0.02 1 333 39 39 GLN HB2 H 2.270 0.02 2 334 39 39 GLN HB3 H 2.050 0.02 2 335 39 39 GLN HG2 H 2.530 0.02 2 336 39 39 GLN C C 175.315 0.30 1 337 39 39 GLN CA C 59.511 0.30 1 338 39 39 GLN CB C 27.894 0.30 1 339 39 39 GLN CG C 31.252 0.30 1 340 39 39 GLN N N 118.022 0.30 1 341 40 40 LEU H H 7.890 0.02 1 342 40 40 LEU HA H 3.940 0.02 1 343 40 40 LEU HB2 H 1.500 0.02 2 344 40 40 LEU HB3 H 1.200 0.02 2 345 40 40 LEU HG H 1.630 0.02 1 346 40 40 LEU HD1 H 0.850 0.02 2 347 40 40 LEU C C 176.514 0.30 1 348 40 40 LEU CA C 57.627 0.30 1 349 40 40 LEU CB C 42.048 0.30 1 350 40 40 LEU CG C 24.838 0.30 1 351 40 40 LEU CD1 C 24.162 0.30 1 352 40 40 LEU N N 120.372 0.30 1 353 41 41 ILE H H 8.106 0.02 1 354 41 41 ILE HA H 4.140 0.02 1 355 41 41 ILE HB H 1.620 0.02 1 356 41 41 ILE HG12 H 1.280 0.02 2 357 41 41 ILE HD1 H 0.830 0.02 1 358 41 41 ILE C C 174.220 0.30 1 359 41 41 ILE CA C 66.019 0.30 1 360 41 41 ILE CB C 38.279 0.30 1 361 41 41 ILE CG1 C 28.776 0.30 1 362 41 41 ILE CG2 C 16.622 0.30 1 363 41 41 ILE CD1 C 14.596 0.30 1 364 41 41 ILE N N 120.723 0.30 1 365 42 42 PHE H H 8.695 0.02 1 366 42 42 PHE HA H 4.780 0.02 1 367 42 42 PHE HB2 H 3.740 0.02 2 368 42 42 PHE HB3 H 3.600 0.02 2 369 42 42 PHE C C 173.670 0.30 1 370 42 42 PHE CA C 62.896 0.30 1 371 42 42 PHE CB C 40.018 0.30 1 372 42 42 PHE N N 119.850 0.30 1 373 43 43 LYS H H 8.405 0.02 1 374 43 43 LYS HA H 4.020 0.02 1 375 43 43 LYS HB2 H 2.350 0.02 2 376 43 43 LYS HB3 H 2.202 0.02 2 377 43 43 LYS HG2 H 1.430 0.02 2 378 43 43 LYS HD2 H 1.740 0.02 1 379 43 43 LYS HE2 H 2.780 0.02 2 380 43 43 LYS C C 175.313 0.30 1 381 43 43 LYS CA C 58.890 0.30 1 382 43 43 LYS CB C 32.519 0.30 1 383 43 43 LYS CG C 25.738 0.30 1 384 43 43 LYS CD C 29.564 0.30 1 385 43 43 LYS CE C 42.281 0.30 1 386 43 43 LYS N N 115.976 0.30 1 387 44 44 SER H H 7.492 0.02 1 388 44 44 SER HA H 4.100 0.02 1 389 44 44 SER HB2 H 3.980 0.02 2 390 44 44 SER C C 172.469 0.30 1 391 44 44 SER CA C 61.017 0.30 1 392 44 44 SER CB C 63.450 0.30 1 393 44 44 SER N N 112.481 0.30 1 394 45 45 ILE H H 7.407 0.02 1 395 45 45 ILE HA H 3.560 0.02 1 396 45 45 ILE HB H 1.390 0.02 1 397 45 45 ILE HG12 H 1.230 0.02 2 398 45 45 ILE HG13 H 1.100 0.02 2 399 45 45 ILE HD1 H 0.790 0.02 1 400 45 45 ILE C C 174.535 0.30 1 401 45 45 ILE CA C 62.775 0.30 1 402 45 45 ILE CB C 37.979 0.30 1 403 45 45 ILE CG1 C 29.227 0.30 1 404 45 45 ILE CG2 C 17.625 0.30 1 405 45 45 ILE CD1 C 18.535 0.30 1 406 45 45 ILE N N 120.793 0.30 1 407 46 46 ASP H H 7.343 0.02 1 408 46 46 ASP HA H 4.400 0.02 1 409 46 46 ASP HB2 H 2.680 0.02 2 410 46 46 ASP HB3 H 2.200 0.02 2 411 46 46 ASP C C 173.226 0.30 1 412 46 46 ASP CA C 52.245 0.30 1 413 46 46 ASP CB C 38.032 0.30 1 414 46 46 ASP N N 118.226 0.30 1 415 47 47 ALA H H 7.742 0.02 1 416 47 47 ALA HA H 4.390 0.02 1 417 47 47 ALA HB H 1.600 0.02 1 418 47 47 ALA C C 176.299 0.30 1 419 47 47 ALA CA C 54.566 0.30 1 420 47 47 ALA CB C 19.220 0.30 1 421 47 47 ALA N N 130.084 0.30 1 422 48 48 ASP H H 8.038 0.02 1 423 48 48 ASP HA H 4.600 0.02 1 424 48 48 ASP HB2 H 3.160 0.02 2 425 48 48 ASP HB3 H 2.770 0.02 2 426 48 48 ASP C C 175.111 0.30 1 427 48 48 ASP CA C 52.510 0.30 1 428 48 48 ASP CB C 39.439 0.30 1 429 48 48 ASP N N 113.283 0.30 1 430 49 49 GLY H H 7.775 0.02 1 431 49 49 GLY HA2 H 4.400 0.02 1 432 49 49 GLY HA3 H 3.830 0.02 1 433 49 49 GLY C C 172.256 0.30 1 434 49 49 GLY CA C 46.734 0.30 1 435 50 50 ASN H H 8.155 0.02 1 436 50 50 ASN HA H 4.630 0.02 1 437 50 50 ASN HB2 H 3.380 0.02 2 438 50 50 ASN HB3 H 2.740 0.02 2 439 50 50 ASN C C 173.670 0.30 1 440 50 50 ASN CA C 52.376 0.30 1 441 50 50 ASN CB C 37.412 0.30 1 442 50 50 ASN N N 119.017 0.30 1 443 51 51 GLY H H 10.668 0.02 1 444 51 51 GLY HA2 H 4.400 0.02 1 445 51 51 GLY C C 169.963 0.30 1 446 51 51 GLY CA C 45.237 0.30 1 447 52 52 GLU H H 7.579 0.02 1 448 52 52 GLU HA H 4.960 0.02 1 449 52 52 GLU HB2 H 1.830 0.02 2 450 52 52 GLU HG2 H 2.310 0.02 2 451 52 52 GLU C C 171.378 0.30 1 452 52 52 GLU CA C 53.307 0.30 1 453 52 52 GLU CB C 33.081 0.30 1 454 52 52 GLU CG C 35.079 0.30 1 455 52 52 GLU N N 116.254 0.30 1 456 53 53 ILE H H 9.661 0.02 1 457 53 53 ILE HA H 4.980 0.02 1 458 53 53 ILE HB H 2.050 0.02 1 459 53 53 ILE HG12 H 1.360 0.02 2 460 53 53 ILE HG2 H 0.860 0.02 1 461 53 53 ILE HD1 H 0.640 0.02 1 462 53 53 ILE C C 172.922 0.30 1 463 53 53 ILE CA C 59.646 0.30 1 464 53 53 ILE CB C 38.017 0.30 1 465 53 53 ILE CG1 C 26.751 0.30 1 466 53 53 ILE CG2 C 18.535 0.30 1 467 53 53 ILE CD1 C 13.809 0.30 1 468 53 53 ILE N N 126.770 0.30 1 469 54 54 ASP H H 8.771 0.02 1 470 54 54 ASP HA H 4.910 0.02 1 471 54 54 ASP HB2 H 3.450 0.02 2 472 54 54 ASP HB3 H 2.771 0.02 2 473 54 54 ASP C C 173.562 0.30 1 474 54 54 ASP CA C 51.892 0.30 1 475 54 54 ASP CB C 41.900 0.30 1 476 54 54 ASP N N 128.225 0.30 1 477 55 55 GLN H H 8.563 0.02 1 478 55 55 GLN HA H 3.340 0.02 1 479 55 55 GLN HB2 H 1.720 0.02 2 480 55 55 GLN HB3 H 1.550 0.02 2 481 55 55 GLN HG2 H 2.460 0.02 2 482 55 55 GLN C C 175.643 0.30 1 483 55 55 GLN CA C 59.645 0.30 1 484 55 55 GLN CB C 27.897 0.30 1 485 55 55 GLN CG C 33.841 0.30 1 486 55 55 GLN N N 116.090 0.30 1 487 56 56 ASN H H 8.205 0.02 1 488 56 56 ASN HA H 4.770 0.02 1 489 56 56 ASN HB2 H 3.100 0.02 2 490 56 56 ASN C C 178.242 0.30 1 491 56 56 ASN CA C 55.887 0.30 1 492 56 56 ASN CB C 38.263 0.30 1 493 56 56 ASN N N 119.830 0.30 1 494 57 57 GLU H H 9.079 0.02 1 495 57 57 GLU HA H 4.010 0.02 1 496 57 57 GLU HB2 H 2.470 0.02 2 497 57 57 GLU HG2 H 2.380 0.02 2 498 57 57 GLU C C 177.498 0.30 1 499 57 57 GLU CA C 58.640 0.30 1 500 57 57 GLU CB C 29.624 0.30 1 501 57 57 GLU CG C 36.992 0.30 1 502 57 57 GLU N N 123.242 0.30 1 503 58 58 PHE H H 8.795 0.02 1 504 58 58 PHE HA H 4.030 0.02 1 505 58 58 PHE HB2 H 3.210 0.02 2 506 58 58 PHE C C 173.784 0.30 1 507 58 58 PHE CA C 61.744 0.30 1 508 58 58 PHE CB C 39.581 0.30 1 509 58 58 PHE N N 119.057 0.30 1 510 59 59 ALA H H 8.158 0.02 1 511 59 59 ALA HA H 3.960 0.02 1 512 59 59 ALA HB H 1.660 0.02 1 513 59 59 ALA C C 177.602 0.30 1 514 59 59 ALA CA C 54.928 0.30 1 515 59 59 ALA CB C 17.791 0.30 1 516 59 59 ALA N N 120.919 0.30 1 517 60 60 LYS H H 7.554 0.02 1 518 60 60 LYS HA H 4.050 0.02 1 519 60 60 LYS HB2 H 1.970 0.02 2 520 60 60 LYS HB3 H 1.970 0.02 2 521 60 60 LYS HG2 H 1.420 0.02 2 522 60 60 LYS HD2 H 1.760 0.02 1 523 60 60 LYS C C 175.309 0.30 1 524 60 60 LYS CA C 58.274 0.30 1 525 60 60 LYS CB C 32.221 0.30 1 526 60 60 LYS CG C 25.288 0.30 1 527 60 60 LYS CD C 29.227 0.30 1 528 60 60 LYS CE C 41.719 0.30 1 529 60 60 LYS N N 116.767 0.30 1 530 61 61 PHE H H 7.231 0.02 1 531 61 61 PHE HA H 4.490 0.02 1 532 61 61 PHE HB2 H 3.210 0.02 2 533 61 61 PHE HB3 H 2.960 0.02 2 534 61 61 PHE C C 173.559 0.30 1 535 61 61 PHE CA C 58.521 0.30 1 536 61 61 PHE CB C 40.039 0.30 1 537 61 61 PHE N N 118.086 0.30 1 538 62 62 TYR H H 8.301 0.02 1 539 62 62 TYR HA H 4.470 0.02 1 540 62 62 TYR HB2 H 3.030 0.02 2 541 62 62 TYR HB3 H 2.910 0.02 2 542 62 62 TYR C C 173.559 0.30 1 543 62 62 TYR CA C 60.888 0.30 1 544 62 62 TYR CB C 38.274 0.30 1 545 62 62 TYR N N 120.802 0.30 1 546 63 63 GLY H H 8.293 0.02 1 547 63 63 GLY HA2 H 4.500 0.02 1 548 63 63 GLY C C 172.799 0.30 1 549 63 63 GLY CA C 46.252 0.30 1 550 63 63 GLY N N 132.741 0.30 1 551 64 64 SER H H 7.833 0.02 1 552 64 64 SER HA H 4.780 0.02 1 553 64 64 SER HB2 H 4.290 0.02 2 554 64 64 SER HB3 H 3.740 0.02 2 555 64 64 SER C C 170.939 0.30 1 556 64 64 SER CA C 60.525 0.30 1 557 64 64 SER CB C 63.430 0.30 1 558 64 64 SER N N 115.064 0.30 1 559 65 65 ILE H H 6.935 0.02 1 560 65 65 ILE HA H 4.260 0.02 1 561 65 65 ILE HB H 1.770 0.02 1 562 65 65 ILE HG12 H 1.370 0.02 2 563 65 65 ILE HD1 H 0.910 0.02 1 564 65 65 ILE C C 175.695 0.30 1 565 65 65 ILE CA C 59.752 0.30 1 566 65 65 ILE CB C 39.722 0.30 1 567 65 65 ILE CG1 C 26.863 0.30 1 568 65 65 ILE CG2 C 18.535 0.30 1 569 65 65 ILE CD1 C 14.596 0.30 1 570 65 65 ILE N N 112.928 0.30 1 571 66 66 GLN H H 7.226 0.02 1 572 66 66 GLN HA H 3.660 0.02 1 573 66 66 GLN HB2 H 2.270 0.02 2 574 66 66 GLN HG2 H 2.460 0.02 2 575 66 66 GLN C C 176.145 0.30 1 576 66 66 GLN CA C 57.148 0.30 1 577 66 66 GLN CB C 27.605 0.30 1 578 66 66 GLN CG C 34.291 0.30 1 579 66 66 GLN N N 123.695 0.30 1 stop_ save_