data_19193 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of N-terminal domain of (Y81F)-EhCaBP1 ; _BMRB_accession_number 19193 _BMRB_flat_file_name bmr19193.str _Entry_type original _Submission_date 2013-04-25 _Accession_date 2013-04-25 _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. . 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" 273 "13C chemical shifts" 248 "15N chemical shifts" 60 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-10-17 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19196 'N-terminal domain of (Y81F)-EhCaBP1' 19197 'C-terminal structure of (Y81F)-EhCaBP1' stop_ _Original_release_date 2013-10-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Functional manipulation of a calcium binding protein from E. 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 Chary Kandala V. . 2 Rout Ashok K. . 3 Patel Sunita . . 4 Bhattacharya Alok . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _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 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 14742.640 _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 19196 (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_ #################### # 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_Felix _Saveframe_category software _Name FELIX _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 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' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' 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_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' 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_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 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' '3D HNCO' '3D HNCACB' '3D 1H-15N TOCSY' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $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 1 24 7 7 LYS HD2 H 1.720 0.02 2 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 1 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 HB3 H 1.590 0.02 2 58 10 10 ASP C C 174.446 0.30 1 59 10 10 ASP CA C 52.387 0.30 1 60 10 10 ASP CB C 38.297 0.30 1 61 10 10 ASP N N 119.154 0.30 1 62 11 11 VAL H H 7.956 0.02 1 63 11 11 VAL HA H 3.810 0.02 1 64 11 11 VAL HB H 2.150 0.02 1 65 11 11 VAL HG1 H 0.850 0.02 2 66 11 11 VAL C C 174.883 0.30 1 67 11 11 VAL CA C 64.888 0.30 1 68 11 11 VAL CB C 31.920 0.30 1 69 11 11 VAL CG1 C 21.686 0.30 1 70 11 11 VAL CG2 C 21.011 0.30 1 71 11 11 VAL N N 124.080 0.30 1 72 12 12 ASN H H 7.630 0.02 1 73 12 12 ASN HA H 4.760 0.02 1 74 12 12 ASN HB2 H 3.350 0.02 2 75 12 12 ASN HB3 H 2.970 0.02 2 76 12 12 ASN C C 173.671 0.30 1 77 12 12 ASN CA C 51.618 0.30 1 78 12 12 ASN CB C 36.572 0.30 1 79 12 12 ASN N N 114.490 0.30 1 80 13 13 GLY H H 7.643 0.02 1 81 13 13 GLY HA2 H 4.430 0.02 1 82 13 13 GLY C C 172.031 0.30 1 83 13 13 GLY CA C 46.998 0.30 1 84 13 13 GLY N N 109.255 0.30 1 85 14 14 ASP H H 7.956 0.02 1 86 14 14 ASP HA H 4.530 0.02 1 87 14 14 ASP HB2 H 3.190 0.02 2 88 14 14 ASP HB3 H 2.490 0.02 2 89 14 14 ASP C C 174.877 0.30 1 90 14 14 ASP CA C 52.873 0.30 1 91 14 14 ASP CB C 40.029 0.30 1 92 14 14 ASP N N 118.441 0.30 1 93 15 15 GLY H H 10.286 0.02 1 94 15 15 GLY HA2 H 4.531 0.02 1 95 15 15 GLY C C 169.627 0.30 1 96 15 15 GLY CA C 45.873 0.30 1 97 15 15 GLY N N 118.441 0.30 1 98 16 16 ALA H H 7.883 0.02 1 99 16 16 ALA HA H 4.930 0.02 1 100 16 16 ALA HB H 1.160 0.02 1 101 16 16 ALA C C 172.696 0.30 1 102 16 16 ALA CA C 49.879 0.30 1 103 16 16 ALA CB C 22.138 0.30 1 104 16 16 ALA N N 122.512 0.30 1 105 17 17 VAL H H 9.373 0.02 1 106 17 17 VAL HA H 4.940 0.02 1 107 17 17 VAL HB H 1.900 0.02 1 108 17 17 VAL HG1 H 0.780 0.02 2 109 17 17 VAL C C 172.461 0.30 1 110 17 17 VAL CA C 60.441 0.30 1 111 17 17 VAL CB C 32.536 0.30 1 112 17 17 VAL CG1 C 23.825 0.30 1 113 17 17 VAL N N 124.615 0.30 1 114 18 18 SER H H 8.885 0.02 1 115 18 18 SER HA H 4.970 0.02 1 116 18 18 SER HB2 H 4.570 0.02 2 117 18 18 SER HB3 H 4.100 0.02 2 118 18 18 SER C C 172.145 0.02 1 119 18 18 SER CA C 55.641 0.02 1 120 18 18 SER CB C 66.313 0.02 1 121 18 18 SER N N 125.090 0.02 1 122 19 19 TYR H H 9.180 0.02 1 123 19 19 TYR HA H 4.960 0.02 1 124 19 19 TYR HB2 H 2.490 0.02 2 125 19 19 TYR HB3 H 1.910 0.02 2 126 19 19 TYR C C 174.218 0.30 1 127 19 19 TYR CA C 62.398 0.30 1 128 19 19 TYR CB C 36.859 0.30 1 129 19 19 TYR N N 123.319 0.30 1 130 20 20 GLU H H 8.520 0.02 1 131 20 20 GLU HA H 4.780 0.02 1 132 20 20 GLU HB2 H 2.050 0.02 2 133 20 20 GLU HG2 H 2.370 0.02 1 134 20 20 GLU C C 177.285 0.30 1 135 20 20 GLU CA C 59.770 0.30 1 136 20 20 GLU CB C 28.465 0.30 1 137 20 20 GLU CG C 36.879 0.30 1 138 20 20 GLU N N 117.323 0.30 1 139 21 21 GLU H H 7.738 0.02 1 140 21 21 GLU HA H 4.780 0.02 1 141 21 21 GLU HB2 H 2.380 0.02 2 142 21 21 GLU HG2 H 2.190 0.02 1 143 21 21 GLU C C 177.617 0.30 1 144 21 21 GLU CA C 58.901 0.30 1 145 21 21 GLU CB C 27.898 0.30 1 146 21 21 GLU CG C 37.555 0.30 1 147 21 21 GLU N N 120.067 0.30 1 148 22 22 VAL H H 8.110 0.02 1 149 22 22 VAL HA H 3.500 0.02 1 150 22 22 VAL HB H 2.250 0.02 1 151 22 22 VAL HG1 H 0.850 0.02 2 152 22 22 VAL HG2 H 0.800 0.02 2 153 22 22 VAL C C 173.899 0.30 1 154 22 22 VAL CA C 67.530 0.30 1 155 22 22 VAL CB C 30.781 0.30 1 156 22 22 VAL CG1 C 22.137 0.30 1 157 22 22 VAL CG2 C 21.011 0.30 1 158 22 22 VAL N N 122.931 0.30 1 159 23 23 LYS H H 8.613 0.02 1 160 23 23 LYS HA H 3.500 0.02 1 161 23 23 LYS HB2 H 1.970 0.02 2 162 23 23 LYS HG2 H 1.380 0.02 1 163 23 23 LYS HD2 H 1.720 0.02 2 164 23 23 LYS HE2 H 2.840 0.02 2 165 23 23 LYS C C 175.965 0.30 1 166 23 23 LYS CA C 60.155 0.30 1 167 23 23 LYS CB C 31.640 0.30 1 168 23 23 LYS CG C 24.950 0.30 1 169 23 23 LYS CD C 29.677 0.30 1 170 23 23 LYS CE C 42.056 0.30 1 171 23 23 LYS N N 120.609 0.30 1 172 24 24 ALA H H 8.038 0.02 1 173 24 24 ALA HA H 4.020 0.02 1 174 24 24 ALA HB H 1.530 0.02 1 175 24 24 ALA C C 176.843 0.30 1 176 24 24 ALA CA C 54.755 0.30 1 177 24 24 ALA CB C 18.084 0.30 1 178 24 24 ALA N N 121.619 0.30 1 179 25 25 PHE H H 7.668 0.02 1 180 25 25 PHE HA H 4.220 0.02 1 181 25 25 PHE HB2 H 3.510 0.02 2 182 25 25 PHE HB3 H 3.210 0.02 2 183 25 25 PHE C C 174.657 0.30 1 184 25 25 PHE CA C 61.143 0.30 1 185 25 25 PHE CB C 39.566 0.30 1 186 25 25 PHE N N 118.380 0.30 1 187 26 26 VAL H H 8.667 0.02 1 188 26 26 VAL HA H 3.180 0.02 1 189 26 26 VAL HB H 2.160 0.02 1 190 26 26 VAL HG1 H 0.910 0.02 2 191 26 26 VAL HG2 H 0.860 0.02 2 192 26 26 VAL C C 175.212 0.30 1 193 26 26 VAL CA C 66.539 0.30 1 194 26 26 VAL CB C 31.406 0.30 1 195 26 26 VAL CG1 C 22.587 0.30 1 196 26 26 VAL CG2 C 21.860 0.30 1 197 26 26 VAL N N 117.975 0.30 1 198 27 27 SER H H 8.138 0.02 1 199 27 27 SER HA H 4.900 0.02 1 200 27 27 SER HB2 H 4.020 0.02 2 201 27 27 SER C C 172.256 0.30 1 202 27 27 SER CA C 60.403 0.30 1 203 27 27 SER CB C 63.131 0.30 1 204 27 27 SER N N 112.988 0.30 1 205 28 28 LYS H H 7.077 0.02 1 206 28 28 LYS HA H 4.060 0.02 1 207 28 28 LYS HB2 H 1.830 0.02 2 208 28 28 LYS HG2 H 1.410 0.02 1 209 28 28 LYS HD2 H 1.580 0.02 2 210 28 28 LYS HE2 H 2.860 0.02 2 211 28 28 LYS C C 174.753 0.30 1 212 28 28 LYS CA C 57.899 0.30 1 213 28 28 LYS CB C 32.223 0.30 1 214 28 28 LYS CG C 25.175 0.30 1 215 28 28 LYS CD C 29.339 0.30 1 216 28 28 LYS CE C 45.770 0.30 1 217 28 28 LYS N N 119.278 0.30 1 218 29 29 LYS H H 7.452 0.02 1 219 29 29 LYS HA H 4.260 0.02 1 220 29 29 LYS HB2 H 1.720 0.02 2 221 29 29 LYS HB3 H 1.620 0.02 2 222 29 29 LYS HG2 H 1.580 0.02 1 223 29 29 LYS HD2 H 1.730 0.02 2 224 29 29 LYS HE2 H 2.930 0.02 2 225 29 29 LYS C C 173.137 0.30 1 226 29 29 LYS CA C 55.008 0.30 1 227 29 29 LYS CB C 33.689 0.30 1 228 29 29 LYS CG C 24.275 0.30 1 229 29 29 LYS CD C 28.101 0.30 1 230 29 29 LYS CE C 42.506 0.30 1 231 29 29 LYS N N 116.136 0.30 1 232 30 30 ARG H H 8.079 0.02 1 233 30 30 ARG HA H 4.470 0.02 1 234 30 30 ARG HB2 H 1.900 0.02 2 235 30 30 ARG HB3 H 1.800 0.02 2 236 30 30 ARG HG2 H 1.620 0.02 1 237 30 30 ARG HD2 H 3.210 0.02 2 238 30 30 ARG C C 169.632 0.30 1 239 30 30 ARG CA C 54.380 0.30 1 240 30 30 ARG CB C 31.072 0.30 1 241 30 30 ARG CG C 26.301 0.30 1 242 30 30 ARG CD C 43.182 0.30 1 243 30 30 ARG N N 116.823 0.30 1 244 31 31 ALA H H 7.929 0.02 1 245 31 31 ALA HA H 4.460 0.02 1 246 31 31 ALA HB H 1.330 0.02 1 247 31 31 ALA C C 175.120 0.30 1 248 31 31 ALA CA C 50.997 0.30 1 249 31 31 ALA CB C 18.095 0.30 1 250 31 31 ALA N N 121.111 0.30 1 251 32 32 ILE H H 8.552 0.02 1 252 32 32 ILE HA H 4.390 0.02 1 253 32 32 ILE HB H 1.860 0.02 1 254 32 32 ILE HG12 H 1.290 0.02 2 255 32 32 ILE HG2 H 1.120 0.02 1 256 32 32 ILE HD1 H 0.780 0.02 1 257 32 32 ILE C C 173.398 0.30 1 258 32 32 ILE CA C 61.031 0.30 1 259 32 32 ILE CB C 37.165 0.30 1 260 32 32 ILE CG1 C 26.751 0.30 1 261 32 32 ILE CG2 C 16.847 0.30 1 262 32 32 ILE CD1 C 14.034 0.30 1 263 32 32 ILE N N 123.829 0.30 1 264 33 33 LYS H H 9.444 0.02 1 265 33 33 LYS HA H 4.020 0.02 1 266 33 33 LYS HB2 H 1.910 0.02 2 267 33 33 LYS HG2 H 1.410 0.02 1 268 33 33 LYS HD2 H 1.580 0.02 2 269 33 33 LYS HE2 H 2.860 0.02 2 270 33 33 LYS C C 174.009 0.30 1 271 33 33 LYS CA C 56.641 0.30 1 272 33 33 LYS CB C 37.410 0.30 1 273 33 33 LYS CG C 25.063 0.30 1 274 33 33 LYS CD C 28.889 0.30 1 275 33 33 LYS CE C 42.056 0.30 1 276 33 33 LYS N N 130.536 0.30 1 277 34 34 ASN H H 8.724 0.02 1 278 34 34 ASN HA H 4.780 0.02 1 279 34 34 ASN HB2 H 3.070 0.02 2 280 34 34 ASN HB3 H 2.660 0.02 2 281 34 34 ASN C C 171.824 0.30 1 282 34 34 ASN CA C 51.003 0.30 1 283 34 34 ASN CB C 38.288 0.30 1 284 34 34 ASN N N 120.119 0.30 1 285 35 35 GLU H H 8.860 0.02 1 286 35 35 GLU HA H 4.290 0.02 1 287 35 35 GLU HB2 H 1.840 0.02 2 288 35 35 GLU HB3 H 1.650 0.02 2 289 35 35 GLU HG2 H 2.340 0.02 1 290 35 35 GLU C C 174.770 0.30 1 291 35 35 GLU CA C 59.307 0.30 1 292 35 35 GLU CB C 28.756 0.30 1 293 35 35 GLU CG C 35.416 0.30 1 294 35 35 GLU N N 124.613 0.30 1 295 36 36 GLN H H 8.346 0.02 1 296 36 36 GLN HA H 4.780 0.02 1 297 36 36 GLN HB2 H 2.190 0.02 2 298 36 36 GLN HB3 H 2.182 0.02 2 299 36 36 GLN HG2 H 2.360 0.02 1 300 36 36 GLN C C 176.083 0.30 1 301 36 36 GLN CA C 59.141 0.30 1 302 36 36 GLN CB C 27.596 0.30 1 303 36 36 GLN CG C 34.066 0.30 1 304 36 36 GLN N N 118.117 0.30 1 305 37 37 LEU H H 7.469 0.02 1 306 37 37 LEU HA H 4.100 0.02 1 307 37 37 LEU HB2 H 1.970 0.02 2 308 37 37 LEU HB3 H 1.630 0.02 2 309 37 37 LEU HG H 1.630 0.02 1 310 37 37 LEU HD1 H 0.820 0.02 2 311 37 37 LEU HD2 H 0.790 0.02 2 312 37 37 LEU C C 175.096 0.30 1 313 37 37 LEU CA C 57.387 0.30 1 314 37 37 LEU CB C 41.203 0.30 1 315 37 37 LEU CG C 30.915 0.30 1 316 37 37 LEU CD1 C 25.175 0.30 1 317 37 37 LEU CD2 C 24.590 0.30 1 318 37 37 LEU N N 119.945 0.30 1 319 38 38 LEU H H 7.110 0.02 1 320 38 38 LEU HA H 4.130 0.02 1 321 38 38 LEU HB2 H 2.550 0.02 2 322 38 38 LEU HB3 H 1.440 0.02 2 323 38 38 LEU HG H 1.580 0.02 1 324 38 38 LEU HD1 H 0.800 0.02 2 325 38 38 LEU HD2 H 0.780 0.02 2 326 38 38 LEU C C 175.531 0.30 1 327 38 38 LEU CA C 57.873 0.30 1 328 38 38 LEU CB C 40.865 0.30 1 329 38 38 LEU CG C 25.963 0.30 1 330 38 38 LEU CD1 C 23.262 0.30 1 331 38 38 LEU N N 119.102 0.30 1 332 39 39 GLN H H 8.579 0.02 1 333 39 39 GLN HA H 3.930 0.02 1 334 39 39 GLN HB2 H 2.270 0.02 2 335 39 39 GLN HB3 H 2.050 0.02 2 336 39 39 GLN HG2 H 2.530 0.02 1 337 39 39 GLN C C 175.315 0.30 1 338 39 39 GLN CA C 59.511 0.30 1 339 39 39 GLN CB C 27.894 0.30 1 340 39 39 GLN CG C 31.252 0.30 1 341 39 39 GLN N N 118.022 0.30 1 342 40 40 LEU H H 7.890 0.02 1 343 40 40 LEU HA H 3.940 0.02 1 344 40 40 LEU HB2 H 1.500 0.02 2 345 40 40 LEU HB3 H 1.200 0.02 2 346 40 40 LEU HG H 1.630 0.02 1 347 40 40 LEU HD1 H 0.850 0.02 2 348 40 40 LEU C C 176.514 0.30 1 349 40 40 LEU CA C 57.627 0.30 1 350 40 40 LEU CB C 42.048 0.30 1 351 40 40 LEU CG C 24.838 0.30 1 352 40 40 LEU CD1 C 24.162 0.30 1 353 40 40 LEU N N 120.372 0.30 1 354 41 41 ILE H H 8.106 0.02 1 355 41 41 ILE HA H 4.140 0.02 1 356 41 41 ILE HB H 1.620 0.02 1 357 41 41 ILE HG12 H 1.280 0.02 2 358 41 41 ILE HD1 H 0.830 0.02 1 359 41 41 ILE C C 174.220 0.30 1 360 41 41 ILE CA C 66.019 0.30 1 361 41 41 ILE CB C 38.279 0.30 1 362 41 41 ILE CG1 C 28.776 0.30 1 363 41 41 ILE CG2 C 16.622 0.30 1 364 41 41 ILE CD1 C 14.596 0.30 1 365 41 41 ILE N N 120.723 0.30 1 366 42 42 PHE H H 8.695 0.02 1 367 42 42 PHE HA H 4.780 0.02 1 368 42 42 PHE HB2 H 3.740 0.02 2 369 42 42 PHE HB3 H 3.600 0.02 2 370 42 42 PHE C C 173.670 0.30 1 371 42 42 PHE CA C 62.896 0.30 1 372 42 42 PHE CB C 40.018 0.30 1 373 42 42 PHE N N 119.850 0.30 1 374 43 43 LYS H H 8.405 0.02 1 375 43 43 LYS HA H 4.020 0.02 1 376 43 43 LYS HB2 H 2.350 0.02 2 377 43 43 LYS HB3 H 2.202 0.02 2 378 43 43 LYS HG2 H 1.430 0.02 1 379 43 43 LYS HD2 H 1.740 0.02 2 380 43 43 LYS HE2 H 2.780 0.02 2 381 43 43 LYS C C 175.313 0.30 1 382 43 43 LYS CA C 58.890 0.30 1 383 43 43 LYS CB C 32.519 0.30 1 384 43 43 LYS CG C 25.738 0.30 1 385 43 43 LYS CD C 29.564 0.30 1 386 43 43 LYS CE C 42.281 0.30 1 387 43 43 LYS N N 115.976 0.30 1 388 44 44 SER H H 7.492 0.02 1 389 44 44 SER HA H 4.100 0.02 1 390 44 44 SER HB2 H 3.980 0.02 2 391 44 44 SER C C 172.469 0.30 1 392 44 44 SER CA C 61.017 0.30 1 393 44 44 SER CB C 63.450 0.30 1 394 44 44 SER N N 112.481 0.30 1 395 45 45 ILE H H 7.407 0.02 1 396 45 45 ILE HA H 3.560 0.02 1 397 45 45 ILE HB H 1.390 0.02 1 398 45 45 ILE HG12 H 1.230 0.02 2 399 45 45 ILE HG13 H 1.100 0.02 2 400 45 45 ILE HD1 H 0.790 0.02 1 401 45 45 ILE C C 174.535 0.30 1 402 45 45 ILE CA C 62.775 0.30 1 403 45 45 ILE CB C 37.979 0.30 1 404 45 45 ILE CG1 C 29.227 0.30 1 405 45 45 ILE CG2 C 17.625 0.30 1 406 45 45 ILE CD1 C 18.535 0.30 1 407 45 45 ILE N N 120.793 0.30 1 408 46 46 ASP H H 7.343 0.02 1 409 46 46 ASP HA H 4.400 0.02 1 410 46 46 ASP HB2 H 2.680 0.02 2 411 46 46 ASP HB3 H 2.200 0.02 2 412 46 46 ASP C C 173.226 0.30 1 413 46 46 ASP CA C 52.245 0.30 1 414 46 46 ASP CB C 38.032 0.30 1 415 46 46 ASP N N 118.226 0.30 1 416 47 47 ALA H H 7.742 0.02 1 417 47 47 ALA HA H 4.390 0.02 1 418 47 47 ALA HB H 1.600 0.02 1 419 47 47 ALA C C 176.299 0.30 1 420 47 47 ALA CA C 54.566 0.30 1 421 47 47 ALA CB C 19.220 0.30 1 422 47 47 ALA N N 130.084 0.30 1 423 48 48 ASP H H 8.038 0.02 1 424 48 48 ASP HA H 4.600 0.02 1 425 48 48 ASP HB2 H 3.160 0.02 2 426 48 48 ASP HB3 H 2.770 0.02 2 427 48 48 ASP C C 175.111 0.30 1 428 48 48 ASP CA C 52.510 0.30 1 429 48 48 ASP CB C 39.439 0.30 1 430 48 48 ASP N N 113.283 0.30 1 431 49 49 GLY H H 7.775 0.02 1 432 49 49 GLY HA2 H 4.400 0.02 1 433 49 49 GLY HA3 H 3.830 0.02 1 434 49 49 GLY C C 172.256 0.30 1 435 49 49 GLY CA C 46.734 0.30 1 436 50 50 ASN H H 8.155 0.02 1 437 50 50 ASN HA H 4.630 0.02 1 438 50 50 ASN HB2 H 3.380 0.02 2 439 50 50 ASN HB3 H 2.740 0.02 2 440 50 50 ASN C C 173.670 0.30 1 441 50 50 ASN CA C 52.376 0.30 1 442 50 50 ASN CB C 37.412 0.30 1 443 50 50 ASN N N 119.017 0.30 1 444 51 51 GLY H H 10.668 0.02 1 445 51 51 GLY HA2 H 4.400 0.02 1 446 51 51 GLY C C 169.963 0.30 1 447 51 51 GLY CA C 45.237 0.30 1 448 52 52 GLU H H 7.579 0.02 1 449 52 52 GLU HA H 4.960 0.02 1 450 52 52 GLU HB2 H 1.830 0.02 2 451 52 52 GLU HG2 H 2.310 0.02 1 452 52 52 GLU C C 171.378 0.30 1 453 52 52 GLU CA C 53.307 0.30 1 454 52 52 GLU CB C 33.081 0.30 1 455 52 52 GLU CG C 35.079 0.30 1 456 52 52 GLU N N 116.254 0.30 1 457 53 53 ILE H H 9.661 0.02 1 458 53 53 ILE HA H 4.980 0.02 1 459 53 53 ILE HB H 2.050 0.02 1 460 53 53 ILE HG12 H 1.360 0.02 2 461 53 53 ILE HG2 H 0.860 0.02 1 462 53 53 ILE HD1 H 0.640 0.02 1 463 53 53 ILE C C 172.922 0.30 1 464 53 53 ILE CA C 59.646 0.30 1 465 53 53 ILE CB C 38.017 0.30 1 466 53 53 ILE CG1 C 26.751 0.30 1 467 53 53 ILE CG2 C 18.535 0.30 1 468 53 53 ILE CD1 C 13.809 0.30 1 469 53 53 ILE N N 126.770 0.30 1 470 54 54 ASP H H 8.771 0.02 1 471 54 54 ASP HA H 4.910 0.02 1 472 54 54 ASP HB2 H 3.450 0.02 2 473 54 54 ASP HB3 H 2.771 0.02 2 474 54 54 ASP C C 173.562 0.30 1 475 54 54 ASP CA C 51.892 0.30 1 476 54 54 ASP CB C 41.900 0.30 1 477 54 54 ASP N N 128.225 0.30 1 478 55 55 GLN H H 8.563 0.02 1 479 55 55 GLN HA H 3.340 0.02 1 480 55 55 GLN HB2 H 1.720 0.02 2 481 55 55 GLN HB3 H 1.550 0.02 2 482 55 55 GLN HG2 H 2.460 0.02 1 483 55 55 GLN C C 175.643 0.30 1 484 55 55 GLN CA C 59.645 0.30 1 485 55 55 GLN CB C 27.897 0.30 1 486 55 55 GLN CG C 33.841 0.30 1 487 55 55 GLN N N 116.090 0.30 1 488 56 56 ASN H H 8.205 0.02 1 489 56 56 ASN HA H 4.770 0.02 1 490 56 56 ASN HB2 H 3.100 0.02 2 491 56 56 ASN HB3 H 1.550 0.02 2 492 56 56 ASN C C 178.242 0.30 1 493 56 56 ASN CA C 55.887 0.30 1 494 56 56 ASN CB C 38.263 0.30 1 495 56 56 ASN N N 119.830 0.30 1 496 57 57 GLU H H 9.079 0.02 1 497 57 57 GLU HA H 4.010 0.02 1 498 57 57 GLU HB2 H 2.470 0.02 2 499 57 57 GLU HG2 H 2.380 0.02 1 500 57 57 GLU C C 177.498 0.30 1 501 57 57 GLU CA C 58.640 0.30 1 502 57 57 GLU CB C 29.624 0.30 1 503 57 57 GLU CG C 36.992 0.30 1 504 57 57 GLU N N 123.242 0.30 1 505 58 58 PHE H H 8.795 0.02 1 506 58 58 PHE HA H 4.030 0.02 1 507 58 58 PHE HB2 H 3.210 0.02 2 508 58 58 PHE C C 173.784 0.30 1 509 58 58 PHE CA C 61.744 0.30 1 510 58 58 PHE CB C 39.581 0.30 1 511 58 58 PHE N N 119.057 0.30 1 512 59 59 ALA H H 8.158 0.02 1 513 59 59 ALA HA H 3.960 0.02 1 514 59 59 ALA HB H 1.660 0.02 1 515 59 59 ALA C C 177.602 0.30 1 516 59 59 ALA CA C 54.928 0.30 1 517 59 59 ALA CB C 17.791 0.30 1 518 59 59 ALA N N 120.919 0.30 1 519 60 60 LYS H H 7.554 0.02 1 520 60 60 LYS HA H 4.050 0.02 1 521 60 60 LYS HB2 H 1.970 0.02 2 522 60 60 LYS HB3 H 1.970 0.02 2 523 60 60 LYS HG2 H 1.420 0.02 1 524 60 60 LYS HD2 H 1.760 0.02 2 525 60 60 LYS C C 175.309 0.30 1 526 60 60 LYS CA C 58.274 0.30 1 527 60 60 LYS CB C 32.221 0.30 1 528 60 60 LYS CG C 25.288 0.30 1 529 60 60 LYS CD C 29.227 0.30 1 530 60 60 LYS CE C 41.719 0.30 1 531 60 60 LYS N N 116.767 0.30 1 532 61 61 PHE H H 7.231 0.02 1 533 61 61 PHE HA H 4.490 0.02 1 534 61 61 PHE HB2 H 3.210 0.02 2 535 61 61 PHE HB3 H 2.960 0.02 2 536 61 61 PHE C C 173.559 0.30 1 537 61 61 PHE CA C 58.521 0.30 1 538 61 61 PHE CB C 40.039 0.30 1 539 61 61 PHE N N 118.086 0.30 1 540 62 62 TYR H H 8.301 0.02 1 541 62 62 TYR HA H 4.470 0.02 1 542 62 62 TYR HB2 H 3.030 0.02 2 543 62 62 TYR HB3 H 2.910 0.02 2 544 62 62 TYR C C 173.559 0.30 1 545 62 62 TYR CA C 60.888 0.30 1 546 62 62 TYR CB C 38.274 0.30 1 547 62 62 TYR N N 120.802 0.30 1 548 63 63 GLY H H 8.293 0.02 1 549 63 63 GLY HA2 H 4.500 0.02 1 550 63 63 GLY C C 172.799 0.30 1 551 63 63 GLY CA C 46.252 0.30 1 552 63 63 GLY N N 132.741 0.30 1 553 64 64 SER H H 7.833 0.02 1 554 64 64 SER HA H 4.780 0.02 1 555 64 64 SER HB2 H 4.290 0.02 2 556 64 64 SER HB3 H 3.740 0.02 2 557 64 64 SER C C 170.939 0.30 1 558 64 64 SER CA C 60.525 0.30 1 559 64 64 SER CB C 63.430 0.30 1 560 64 64 SER N N 115.064 0.30 1 561 65 65 ILE H H 6.935 0.02 1 562 65 65 ILE HA H 4.260 0.02 1 563 65 65 ILE HB H 1.770 0.02 1 564 65 65 ILE HG12 H 1.370 0.02 2 565 65 65 ILE HD1 H 0.910 0.02 1 566 65 65 ILE C C 175.695 0.30 1 567 65 65 ILE CA C 59.752 0.30 1 568 65 65 ILE CB C 39.722 0.30 1 569 65 65 ILE CG1 C 26.863 0.30 1 570 65 65 ILE CG2 C 18.535 0.30 1 571 65 65 ILE CD1 C 14.596 0.30 1 572 65 65 ILE N N 112.928 0.30 1 573 66 66 GLN H H 7.226 0.02 1 574 66 66 GLN HA H 3.660 0.02 1 575 66 66 GLN HB2 H 2.270 0.02 2 576 66 66 GLN HG2 H 2.460 0.02 1 577 66 66 GLN C C 176.145 0.30 1 578 66 66 GLN CA C 57.148 0.30 1 579 66 66 GLN CB C 27.605 0.30 1 580 66 66 GLN CG C 34.291 0.30 1 581 66 66 GLN N N 123.695 0.30 1 stop_ save_