data_18920 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Entamoeba histolytica HP1 chromodomain ; _BMRB_accession_number 18920 _BMRB_flat_file_name bmr18920.str _Entry_type original _Submission_date 2012-12-28 _Accession_date 2012-12-28 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wiggins Kimberly R. . 2 Ren Xiaobai . . 3 Khorasanizadeh Sepideh . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 290 "13C chemical shifts" 234 "15N chemical shifts" 65 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-12 original author . stop_ _Original_release_date 2014-05-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Characterization of putative readers of epigenetic methyl-marks from Entamoeba histolytica' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ali Ibne . . 2 Wiggins Kimberly R. . 3 Ren Xiaobai . . 4 Sherman Nick . . 5 Petri William . . 6 Khorasanizadeh Sepideh . . stop_ _Journal_abbreviation 'Not known' _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 'Entamoeba histolytica HP1 chromodomain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Entamoeba histolytica HP1 chromodomain' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 8223.235 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 67 _Mol_residue_sequence ; MHHHHHHEVPQTFEVERIVR KKIVHGNTSYLVKWKNYSSK DNTWETEDDIRTKYGDLVDD FEKNQKK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 HIS 3 HIS 4 HIS 5 HIS 6 HIS 7 HIS 8 GLU 9 VAL 10 PRO 11 GLN 12 THR 13 PHE 14 GLU 15 VAL 16 GLU 17 ARG 18 ILE 19 VAL 20 ARG 21 LYS 22 LYS 23 ILE 24 VAL 25 HIS 26 GLY 27 ASN 28 THR 29 SER 30 TYR 31 LEU 32 VAL 33 LYS 34 TRP 35 LYS 36 ASN 37 TYR 38 SER 39 SER 40 LYS 41 ASP 42 ASN 43 THR 44 TRP 45 GLU 46 THR 47 GLU 48 ASP 49 ASP 50 ILE 51 ARG 52 THR 53 LYS 54 TYR 55 GLY 56 ASP 57 LEU 58 VAL 59 ASP 60 ASP 61 PHE 62 GLU 63 LYS 64 ASN 65 GLN 66 LYS 67 LYS 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 PDB 2M2L "Solution Structure Of Entamoeba Histolytica Hp1 Chromodomain" 100.00 67 100.00 100.00 2.60e-40 GB EAL47287 "hypothetical protein EHI_200710 [Entamoeba histolytica HM-1:IMSS]" 89.55 580 100.00 100.00 3.80e-32 GB EMD45296 "chromobox protein, putative [Entamoeba histolytica KU27]" 89.55 580 100.00 100.00 3.80e-32 GB EMH75139 "CHROMO domain containing protein [Entamoeba histolytica HM-1:IMSS-B]" 89.55 470 100.00 100.00 1.81e-32 GB EMS14461 "chromobox protein [Entamoeba histolytica HM-3:IMSS]" 89.55 580 100.00 100.00 3.80e-32 GB ENY59971 "chromobox protein, putative [Entamoeba histolytica HM-1:IMSS-A]" 89.55 580 100.00 100.00 3.80e-32 REF XP_652673 "hypothetical protein [Entamoeba histolytica HM-1:IMSS]" 89.55 580 100.00 100.00 3.80e-32 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $entity 'E. coli' 562 Bacteria . Escherichia coli 'Escherichia coli strain BL21-CodonPlus (DE3)' 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 $entity 'recombinant technology' . Escherichia coli . pET46 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 15N-labeled loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity . mM [U-15N] 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 25 mM 'natural abundance' DTT 1 mM 'natural abundance' D2O 5 % '[U-100% 2H]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '15N, 13C-labeled' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity . mM '[U-13C; U-15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 25 mM 'natural abundance' DTT 1 mM 'natural abundance' D2O 5 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'data analysis' refinement 'structure solution' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details cryoprobe 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_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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_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 . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 75 . mM pH 6.0 . pH pressure 1 . atm temperature 293 . 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 water C 13 protons ppm 4.7 internal indirect . . . 0.25144952 water H 1 protons ppm 4.7 internal direct . . . 1 water N 15 protons ppm 4.7 internal indirect . . . 0.10132905 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 CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' 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 'Entamoeba histolytica HP1 chromodomain' _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 7 7 HIS HA H 4.473 . 1 2 7 7 HIS HB2 H 3.001 . 2 3 7 7 HIS C C 174.033 . 1 4 8 8 GLU H H 8.452 . 1 5 8 8 GLU HA H 4.161 . 1 6 8 8 GLU HB2 H 1.777 . 2 7 8 8 GLU HB3 H 1.853 . 2 8 8 8 GLU C C 175.840 . 1 9 8 8 GLU CA C 56.294 . 1 10 8 8 GLU CB C 30.028 . 1 11 8 8 GLU N N 122.441 . 1 12 9 9 VAL H H 8.081 . 1 13 9 9 VAL HA H 4.230 . 1 14 9 9 VAL HB H 1.897 . 1 15 9 9 VAL HG1 H 0.757 . 4 16 9 9 VAL C C 205.699 . 1 17 9 9 VAL CA C 59.709 . 1 18 9 9 VAL CB C 32.239 . 1 19 9 9 VAL CG1 C 20.146 . 1 20 9 9 VAL N N 121.898 . 1 21 10 10 PRO HA H 4.174 . 1 22 10 10 PRO HB2 H 2.043 . 2 23 10 10 PRO HB3 H 1.635 . 2 24 10 10 PRO C C 176.744 . 1 25 11 11 GLN H H 8.330 . 1 26 11 11 GLN HA H 4.146 . 1 27 11 11 GLN HB2 H 1.812 . 2 28 11 11 GLN HE21 H 6.725 . 2 29 11 11 GLN HE22 H 7.351 . 2 30 11 11 GLN C C 175.645 . 1 31 11 11 GLN CA C 55.977 . 1 32 11 11 GLN CB C 29.431 . 1 33 11 11 GLN N N 120.335 . 1 34 11 11 GLN NE2 N 112.496 . 1 35 12 12 THR H H 7.807 . 1 36 12 12 THR HA H 3.981 . 1 37 12 12 THR HB H 4.130 . 1 38 12 12 THR HG2 H 0.979 . 1 39 12 12 THR C C 173.815 . 1 40 12 12 THR CA C 69.718 . 1 41 12 12 THR CG2 C 21.719 . 1 42 12 12 THR N N 113.844 . 1 43 13 13 PHE H H 8.199 . 1 44 13 13 PHE HA H 4.613 . 1 45 13 13 PHE HB2 H 2.457 . 2 46 13 13 PHE C C 175.044 . 1 47 13 13 PHE CA C 57.393 . 1 48 13 13 PHE CB C 39.477 . 1 49 13 13 PHE N N 123.777 . 1 50 14 14 GLU H H 9.167 . 1 51 14 14 GLU HA H 4.831 . 1 52 14 14 GLU HB2 H 2.000 . 2 53 14 14 GLU HB3 H 1.978 . 2 54 14 14 GLU C C 175.400 . 1 55 14 14 GLU CA C 55.209 . 1 56 14 14 GLU CB C 33.136 . 1 57 14 14 GLU N N 123.203 . 1 58 15 15 VAL H H 6.781 . 1 59 15 15 VAL HA H 2.952 . 1 60 15 15 VAL HB H 0.432 . 1 61 15 15 VAL HG1 H -0.072 . 2 62 15 15 VAL HG2 H -0.245 . 2 63 15 15 VAL C C 173.941 . 1 64 15 15 VAL CA C 63.846 . 1 65 15 15 VAL CB C 32.269 . 1 66 15 15 VAL CG1 C 21.307 . 1 67 15 15 VAL CG2 C 23.014 . 1 68 15 15 VAL N N 125.649 . 1 69 16 16 GLU H H 9.120 . 1 70 16 16 GLU HA H 4.059 . 1 71 16 16 GLU HB2 H 1.561 . 2 72 16 16 GLU HG2 H 2.061 . 2 73 16 16 GLU C C 175.652 . 1 74 16 16 GLU CA C 57.142 . 1 75 16 16 GLU CB C 32.084 . 1 76 16 16 GLU CG C 36.976 . 1 77 16 16 GLU N N 126.949 . 1 78 17 17 ARG H H 7.349 . 1 79 17 17 ARG HA H 4.204 . 1 80 17 17 ARG HB2 H 1.506 . 2 81 17 17 ARG HB3 H 1.647 . 2 82 17 17 ARG HG2 H 1.102 . 2 83 17 17 ARG HD2 H 3.009 . 2 84 17 17 ARG C C 172.544 . 1 85 17 17 ARG CA C 54.691 . 1 86 17 17 ARG CB C 32.993 . 1 87 17 17 ARG CG C 28.885 . 1 88 17 17 ARG CD C 45.384 . 1 89 17 17 ARG N N 112.506 . 1 90 18 18 ILE H H 8.401 . 1 91 18 18 ILE HA H 3.737 . 1 92 18 18 ILE HB H 1.150 . 1 93 18 18 ILE HG12 H 0.815 . 1 94 18 18 ILE HG13 H 0.426 . 1 95 18 18 ILE HG2 H -0.266 . 2 96 18 18 ILE HD1 H -0.019 . 1 97 18 18 ILE C C 174.669 . 1 98 18 18 ILE CA C 60.323 . 1 99 18 18 ILE CB C 37.442 . 1 100 18 18 ILE CG1 C 27.559 . 2 101 18 18 ILE CG2 C 17.320 . 1 102 18 18 ILE CD1 C 12.566 . 1 103 18 18 ILE N N 121.949 . 1 104 19 19 VAL H H 8.854 . 1 105 19 19 VAL HA H 3.796 . 1 106 19 19 VAL HB H 1.468 . 1 107 19 19 VAL HG1 H 0.680 . 2 108 19 19 VAL HG2 H 0.488 . 2 109 19 19 VAL C C 176.047 . 1 110 19 19 VAL CA C 64.079 . 1 111 19 19 VAL CB C 33.124 . 1 112 19 19 VAL CG1 C 21.282 . 1 113 19 19 VAL CG2 C 21.242 . 1 114 19 19 VAL N N 124.479 . 1 115 20 20 ARG H H 7.089 . 1 116 20 20 ARG HA H 4.628 . 1 117 20 20 ARG HB2 H 1.718 . 2 118 20 20 ARG HB3 H 1.885 . 2 119 20 20 ARG HG2 H 1.584 . 2 120 20 20 ARG HD2 H 3.207 . 2 121 20 20 ARG C C 172.368 . 1 122 20 20 ARG CA C 55.376 . 1 123 20 20 ARG CB C 34.221 . 1 124 20 20 ARG CG C 27.527 . 1 125 20 20 ARG CD C 45.806 . 1 126 20 20 ARG N N 114.850 . 1 127 21 21 LYS H H 8.857 . 1 128 21 21 LYS HA H 5.410 . 1 129 21 21 LYS HB2 H 1.642 . 2 130 21 21 LYS HB3 H 1.587 . 2 131 21 21 LYS HG2 H 1.288 . 2 132 21 21 LYS HG3 H 0.933 . 2 133 21 21 LYS HD2 H 1.788 . 2 134 21 21 LYS HD3 H 1.714 . 2 135 21 21 LYS HE2 H 2.738 . 2 136 21 21 LYS C C 174.386 . 1 137 21 21 LYS CA C 54.791 . 1 138 21 21 LYS CB C 37.479 . 1 139 21 21 LYS CG C 21.843 . 1 140 21 21 LYS CD C 30.087 . 1 141 21 21 LYS CE C 38.331 . 1 142 21 21 LYS N N 120.836 . 1 143 22 22 LYS H H 8.882 . 1 144 22 22 LYS HA H 4.522 . 1 145 22 22 LYS HB2 H 1.322 . 2 146 22 22 LYS HB3 H 1.282 . 2 147 22 22 LYS HG2 H 0.180 . 2 148 22 22 LYS HD2 H 0.720 . 2 149 22 22 LYS C C 172.715 . 1 150 22 22 LYS CA C 55.213 . 1 151 22 22 LYS CB C 35.934 . 1 152 22 22 LYS CG C 20.971 . 1 153 22 22 LYS CD C 29.218 . 1 154 22 22 LYS N N 121.988 . 1 155 23 23 ILE H H 8.275 . 1 156 23 23 ILE HA H 4.547 . 1 157 23 23 ILE HB H 1.479 . 1 158 23 23 ILE HG12 H 1.226 . 9 159 23 23 ILE HG13 H 0.973 . 9 160 23 23 ILE HG2 H 0.654 . 2 161 23 23 ILE HD1 H 0.498 . 1 162 23 23 ILE C C 175.768 . 1 163 23 23 ILE CA C 60.684 . 1 164 23 23 ILE CB C 39.080 . 1 165 23 23 ILE CG2 C 13.759 . 1 166 23 23 ILE CD1 C 17.166 . 1 167 23 23 ILE N N 121.909 . 1 168 24 24 VAL H H 8.400 . 1 169 24 24 VAL HA H 3.972 . 1 170 24 24 VAL HB H 1.691 . 1 171 24 24 VAL HG1 H 0.540 . 4 172 24 24 VAL HG2 H 0.498 . 4 173 24 24 VAL C C 175.932 . 1 174 24 24 VAL CA C 60.939 . 1 175 24 24 VAL CB C 33.964 . 1 176 24 24 VAL CG1 C 20.421 . 2 177 24 24 VAL CG2 C 20.421 . 2 178 24 24 VAL N N 127.094 . 1 179 25 25 HIS H H 9.488 . 1 180 25 25 HIS HA H 4.189 . 1 181 25 25 HIS HB2 H 3.269 . 2 182 25 25 HIS HB3 H 3.091 . 2 183 25 25 HIS C C 174.735 . 1 184 25 25 HIS CA C 56.055 . 1 185 25 25 HIS CB C 27.429 . 1 186 25 25 HIS N N 127.536 . 1 187 26 26 GLY H H 8.213 . 1 188 26 26 GLY HA2 H 4.043 . 2 189 26 26 GLY HA3 H 3.378 . 2 190 26 26 GLY C C 173.313 . 1 191 26 26 GLY CA C 45.325 . 1 192 26 26 GLY N N 102.365 . 1 193 27 27 ASN H H 7.880 . 1 194 27 27 ASN HA H 4.972 . 1 195 27 27 ASN HB2 H 2.738 . 2 196 27 27 ASN C C 174.699 . 1 197 27 27 ASN CA C 52.242 . 1 198 27 27 ASN CB C 40.021 . 1 199 27 27 ASN N N 119.653 . 1 200 28 28 THR H H 9.366 . 1 201 28 28 THR HA H 4.690 . 1 202 28 28 THR HB H 3.909 . 1 203 28 28 THR HG2 H 0.616 . 1 204 28 28 THR C C 173.869 . 1 205 28 28 THR CA C 63.665 . 1 206 28 28 THR CB C 68.974 . 1 207 28 28 THR CG2 C 21.879 . 1 208 28 28 THR N N 125.602 . 1 209 29 29 SER H H 8.858 . 1 210 29 29 SER HA H 5.026 . 1 211 29 29 SER HB2 H 3.695 . 2 212 29 29 SER HB3 H 3.368 . 2 213 29 29 SER C C 171.133 . 1 214 29 29 SER CA C 57.310 . 1 215 29 29 SER CB C 66.693 . 1 216 29 29 SER N N 122.274 . 1 217 30 30 TYR H H 9.427 . 1 218 30 30 TYR HA H 5.109 . 1 219 30 30 TYR HB2 H 2.475 . 2 220 30 30 TYR HB3 H 2.140 . 2 221 30 30 TYR HD1 H 6.494 . 3 222 30 30 TYR C C 173.095 . 1 223 30 30 TYR CA C 56.937 . 1 224 30 30 TYR CB C 41.783 . 1 225 30 30 TYR N N 119.509 . 1 226 31 31 LEU H H 8.241 . 1 227 31 31 LEU HA H 3.726 . 1 228 31 31 LEU HB2 H 0.728 . 2 229 31 31 LEU HB3 H -1.502 . 2 230 31 31 LEU HG H 0.306 . 1 231 31 31 LEU HD1 H -0.599 . 2 232 31 31 LEU C C 174.538 . 1 233 31 31 LEU CA C 53.159 . 1 234 31 31 LEU CB C 40.939 . 1 235 31 31 LEU CG C 25.820 . 1 236 31 31 LEU CD1 C 20.282 . 1 237 31 31 LEU N N 128.030 . 1 238 32 32 VAL H H 8.706 . 1 239 32 32 VAL HA H 1.221 . 1 240 32 32 VAL HB H 3.958 . 1 241 32 32 VAL HG1 H 0.026 . 2 242 32 32 VAL HG2 H -0.445 . 2 243 32 32 VAL C C 172.489 . 1 244 32 32 VAL CA C 60.574 . 1 245 32 32 VAL CB C 33.465 . 1 246 32 32 VAL CG1 C 19.706 . 1 247 32 32 VAL CG2 C 21.096 . 1 248 32 32 VAL N N 125.460 . 1 249 33 33 LYS H H 7.565 . 1 250 33 33 LYS HA H 3.933 . 1 251 33 33 LYS HB2 H 1.343 . 2 252 33 33 LYS HB3 H 1.405 . 2 253 33 33 LYS HG2 H 1.250 . 2 254 33 33 LYS HG3 H 1.147 . 2 255 33 33 LYS HD2 H 1.774 . 2 256 33 33 LYS C C 175.422 . 1 257 33 33 LYS CA C 60.534 . 1 258 33 33 LYS CB C 33.959 . 1 259 33 33 LYS CG C 20.886 . 1 260 33 33 LYS CD C 29.137 . 1 261 33 33 LYS N N 122.425 . 1 262 34 34 TRP H H 9.188 . 1 263 34 34 TRP HA H 4.562 . 1 264 34 34 TRP HB2 H 3.134 . 2 265 34 34 TRP HB3 H 2.879 . 2 266 34 34 TRP HE1 H 10.303 . 3 267 34 34 TRP C C 176.841 . 1 268 34 34 TRP CA C 55.929 . 1 269 34 34 TRP CB C 30.380 . 1 270 34 34 TRP N N 131.820 . 1 271 34 34 TRP NE1 N 130.480 . 1 272 35 35 LYS H H 9.066 . 1 273 35 35 LYS HA H 4.049 . 1 274 35 35 LYS HB2 H 1.662 . 2 275 35 35 LYS C C 177.509 . 1 276 35 35 LYS CA C 58.011 . 1 277 35 35 LYS CB C 32.962 . 1 278 35 35 LYS N N 124.504 . 1 279 36 36 ASN H H 9.128 . 1 280 36 36 ASN HA H 4.075 . 1 281 36 36 ASN HB2 H 2.896 . 2 282 36 36 ASN HB3 H 2.634 . 2 283 36 36 ASN HD21 H 7.375 . 2 284 36 36 ASN HD22 H 6.858 . 2 285 36 36 ASN C C 173.479 . 1 286 36 36 ASN CA C 55.236 . 1 287 36 36 ASN CB C 37.154 . 1 288 36 36 ASN N N 115.454 . 1 289 36 36 ASN ND2 N 114.102 . 1 290 37 37 TYR H H 7.670 . 1 291 37 37 TYR HA H 4.585 . 1 292 37 37 TYR HB2 H 3.271 . 2 293 37 37 TYR HB3 H 2.710 . 2 294 37 37 TYR C C 174.800 . 1 295 37 37 TYR CA C 57.515 . 1 296 37 37 TYR N N 117.927 . 1 297 38 38 SER H H 8.713 . 1 298 38 38 SER HA H 4.423 . 1 299 38 38 SER HB2 H 4.090 . 2 300 38 38 SER HB3 H 3.870 . 2 301 38 38 SER C C 175.952 . 1 302 38 38 SER CA C 57.952 . 1 303 38 38 SER CB C 64.674 . 1 304 38 38 SER N N 115.627 . 1 305 39 39 SER H H 8.909 . 1 306 39 39 SER HA H 4.439 . 1 307 39 39 SER HB2 H 3.778 . 2 308 39 39 SER C C 176.459 . 1 309 39 39 SER CA C 60.356 . 1 310 39 39 SER CB C 63.067 . 1 311 39 39 SER N N 118.718 . 1 312 40 40 LYS H H 7.995 . 1 313 40 40 LYS HA H 3.967 . 1 314 40 40 LYS HB2 H 1.577 . 2 315 40 40 LYS HG2 H 1.435 . 2 316 40 40 LYS HD2 H 1.203 . 2 317 40 40 LYS HE2 H 2.772 . 2 318 40 40 LYS C C 176.841 . 1 319 40 40 LYS CA C 58.061 . 1 320 40 40 LYS CB C 31.651 . 1 321 40 40 LYS CG C 28.703 . 1 322 40 40 LYS CD C 28.716 . 1 323 40 40 LYS CE C 45.206 . 1 324 40 40 LYS N N 122.520 . 1 325 41 41 ASP H H 7.779 . 1 326 41 41 ASP HA H 4.681 . 1 327 41 41 ASP HB2 H 2.749 . 2 328 41 41 ASP C C 174.282 . 1 329 41 41 ASP CA C 54.380 . 1 330 41 41 ASP CB C 41.823 . 1 331 41 41 ASP N N 118.959 . 1 332 42 42 ASN H H 7.273 . 1 333 42 42 ASN HA H 4.889 . 1 334 42 42 ASN HB2 H 2.454 . 2 335 42 42 ASN HB3 H 2.199 . 2 336 42 42 ASN HD21 H 6.587 . 2 337 42 42 ASN C C 176.618 . 1 338 42 42 ASN CA C 54.242 . 1 339 42 42 ASN CB C 37.763 . 1 340 42 42 ASN N N 118.976 . 1 341 42 42 ASN ND2 N 103.504 . 1 342 43 43 THR H H 7.714 . 1 343 43 43 THR HA H 4.643 . 1 344 43 43 THR HB H 4.238 . 1 345 43 43 THR HG2 H 1.166 . 1 346 43 43 THR C C 173.379 . 1 347 43 43 THR CA C 59.458 . 1 348 43 43 THR CB C 71.803 . 1 349 43 43 THR CG2 C 23.344 . 1 350 43 43 THR N N 110.792 . 1 351 44 44 TRP H H 8.545 . 1 352 44 44 TRP HA H 4.968 . 1 353 44 44 TRP HB2 H 2.797 . 2 354 44 44 TRP HB3 H 2.958 . 2 355 44 44 TRP HE1 H 10.148 . 3 356 44 44 TRP C C 176.525 . 1 357 44 44 TRP CA C 56.335 . 1 358 44 44 TRP CB C 29.359 . 1 359 44 44 TRP N N 121.756 . 1 360 44 44 TRP NE1 N 129.838 . 1 361 45 45 GLU H H 9.585 . 1 362 45 45 GLU HA H 4.931 . 1 363 45 45 GLU HB2 H 2.238 . 2 364 45 45 GLU HB3 H 1.485 . 2 365 45 45 GLU HG2 H 2.165 . 2 366 45 45 GLU HG3 H 1.501 . 2 367 45 45 GLU C C 176.416 . 1 368 45 45 GLU CA C 52.976 . 1 369 45 45 GLU CB C 32.897 . 1 370 45 45 GLU CG C 37.875 . 1 371 45 45 GLU N N 123.202 . 1 372 46 46 THR H H 9.600 . 1 373 46 46 THR HA H 4.648 . 1 374 46 46 THR HB H 4.397 . 1 375 46 46 THR HG2 H 1.302 . 1 376 46 46 THR C C 175.230 . 1 377 46 46 THR CA C 62.100 . 1 378 46 46 THR CB C 70.361 . 1 379 46 46 THR CG2 C 22.333 . 1 380 46 46 THR N N 114.506 . 1 381 47 47 GLU H H 8.061 . 1 382 47 47 GLU HA H 3.923 . 1 383 47 47 GLU HB2 H 2.047 . 2 384 47 47 GLU HB3 H 1.990 . 2 385 47 47 GLU HG2 H 2.296 . 2 386 47 47 GLU C C 177.520 . 1 387 47 47 GLU CA C 60.258 . 1 388 47 47 GLU CB C 29.748 . 1 389 47 47 GLU CG C 36.847 . 1 390 47 47 GLU N N 120.678 . 1 391 48 48 ASP H H 8.482 . 1 392 48 48 ASP HA H 4.272 . 1 393 48 48 ASP HB2 H 2.496 . 2 394 48 48 ASP C C 178.251 . 1 395 48 48 ASP CA C 57.323 . 1 396 48 48 ASP CB C 40.543 . 1 397 48 48 ASP N N 115.598 . 1 398 49 49 ASP H H 7.747 . 1 399 49 49 ASP HA H 4.457 . 1 400 49 49 ASP HB2 H 2.932 . 2 401 49 49 ASP HB3 H 2.671 . 2 402 49 49 ASP C C 178.830 . 1 403 49 49 ASP CA C 57.121 . 1 404 49 49 ASP CB C 40.149 . 1 405 49 49 ASP N N 119.029 . 1 406 50 50 ILE H H 8.076 . 1 407 50 50 ILE HA H 4.224 . 1 408 50 50 ILE HB H 1.871 . 1 409 50 50 ILE HG12 H 1.435 . 9 410 50 50 ILE HG13 H 1.141 . 9 411 50 50 ILE HG2 H 0.644 . 2 412 50 50 ILE HD1 H 0.496 . 1 413 50 50 ILE C C 177.197 . 1 414 50 50 ILE CA C 61.811 . 1 415 50 50 ILE CB C 37.591 . 1 416 50 50 ILE CG1 C 28.897 . 2 417 50 50 ILE CG2 C 18.316 . 1 418 50 50 ILE CD1 C 11.900 . 1 419 50 50 ILE N N 118.126 . 1 420 51 51 ARG H H 8.705 . 1 421 51 51 ARG HA H 3.628 . 1 422 51 51 ARG HB3 H 1.850 . 2 423 51 51 ARG HG2 H 1.455 . 2 424 51 51 ARG HD2 H 3.112 . 2 425 51 51 ARG HD3 H 3.187 . 2 426 51 51 ARG C C 177.257 . 1 427 51 51 ARG CA C 59.972 . 1 428 51 51 ARG CB C 30.117 . 1 429 51 51 ARG CG C 28.324 . 1 430 51 51 ARG CD C 43.030 . 1 431 51 51 ARG N N 119.496 . 1 432 52 52 THR H H 7.461 . 1 433 52 52 THR HA H 4.164 . 1 434 52 52 THR HB H 3.857 . 1 435 52 52 THR HG2 H 1.180 . 1 436 52 52 THR C C 175.780 . 1 437 52 52 THR CA C 68.578 . 1 438 52 52 THR CB C 66.264 . 1 439 52 52 THR CG2 C 21.612 . 1 440 52 52 THR N N 112.181 . 1 441 53 53 LYS H H 7.404 . 1 442 53 53 LYS HA H 4.203 . 1 443 53 53 LYS HB2 H 1.140 . 2 444 53 53 LYS HB3 H 1.058 . 2 445 53 53 LYS HG2 H 0.864 . 2 446 53 53 LYS HD2 H 1.491 . 2 447 53 53 LYS HD3 H 1.215 . 2 448 53 53 LYS HE2 H 2.836 . 2 449 53 53 LYS C C 176.578 . 1 450 53 53 LYS CA C 56.978 . 1 451 53 53 LYS CB C 34.845 . 1 452 53 53 LYS CG C 25.871 . 1 453 53 53 LYS CD C 25.852 . 1 454 53 53 LYS CE C 42.260 . 1 455 53 53 LYS N N 117.706 . 1 456 54 54 TYR H H 7.968 . 1 457 54 54 TYR HA H 5.012 . 1 458 54 54 TYR HB2 H 3.134 . 2 459 54 54 TYR HB3 H 2.677 . 2 460 54 54 TYR C C 176.416 . 1 461 54 54 TYR CA C 56.202 . 1 462 54 54 TYR CB C 37.249 . 1 463 54 54 TYR N N 117.436 . 1 464 55 55 GLY H H 8.271 . 1 465 55 55 GLY HA2 H 3.994 . 2 466 55 55 GLY HA3 H 3.486 . 2 467 55 55 GLY C C 175.162 . 1 468 55 55 GLY CA C 48.581 . 1 469 55 55 GLY N N 109.609 . 1 470 56 56 ASP H H 8.580 . 1 471 56 56 ASP HA H 4.277 . 1 472 56 56 ASP HB2 H 2.551 . 2 473 56 56 ASP C C 178.499 . 1 474 56 56 ASP CA C 56.953 . 1 475 56 56 ASP CB C 39.174 . 1 476 56 56 ASP CG C 2.637 . 1 477 56 56 ASP N N 118.909 . 1 478 57 57 LEU H H 7.466 . 1 479 57 57 LEU HA H 4.054 . 1 480 57 57 LEU HB2 H 1.920 . 2 481 57 57 LEU HB3 H 1.368 . 2 482 57 57 LEU HG H 1.267 . 1 483 57 57 LEU HD1 H 0.634 . 2 484 57 57 LEU HD2 H 0.632 . 2 485 57 57 LEU C C 180.581 . 1 486 57 57 LEU CA C 57.380 . 1 487 57 57 LEU CB C 41.230 . 1 488 57 57 LEU CG C 28.714 . 1 489 57 57 LEU CD1 C 25.792 . 1 490 57 57 LEU CD2 C 23.618 . 1 491 57 57 LEU N N 120.826 . 1 492 58 58 VAL H H 7.751 . 1 493 58 58 VAL HA H 3.133 . 1 494 58 58 VAL HB H 1.916 . 1 495 58 58 VAL HG1 H 0.721 . 2 496 58 58 VAL HG2 H 0.414 . 2 497 58 58 VAL C C 177.119 . 1 498 58 58 VAL CA C 66.596 . 1 499 58 58 VAL CB C 31.136 . 1 500 58 58 VAL CG1 C 22.458 . 1 501 58 58 VAL CG2 C 23.365 . 1 502 58 58 VAL N N 121.302 . 1 503 59 59 ASP H H 8.267 . 1 504 59 59 ASP HA H 4.269 . 1 505 59 59 ASP HB2 H 2.551 . 2 506 59 59 ASP HB3 H 2.684 . 2 507 59 59 ASP C C 178.945 . 1 508 59 59 ASP CA C 57.577 . 1 509 59 59 ASP CB C 39.897 . 1 510 59 59 ASP N N 120.239 . 1 511 60 60 ASP H H 7.858 . 1 512 60 60 ASP HA H 4.223 . 1 513 60 60 ASP HB2 H 2.596 . 2 514 60 60 ASP C C 177.580 . 1 515 60 60 ASP CA C 57.484 . 1 516 60 60 ASP CB C 41.493 . 1 517 60 60 ASP N N 119.304 . 1 518 61 61 PHE H H 7.778 . 1 519 61 61 PHE HA H 4.092 . 1 520 61 61 PHE HB2 H 3.075 . 2 521 61 61 PHE C C 178.336 . 1 522 61 61 PHE CA C 61.576 . 1 523 61 61 PHE CB C 39.146 . 1 524 61 61 PHE N N 120.605 . 1 525 62 62 GLU H H 8.665 . 1 526 62 62 GLU HA H 3.874 . 1 527 62 62 GLU HB2 H 2.012 . 2 528 62 62 GLU HB3 H 1.926 . 2 529 62 62 GLU HG2 H 2.537 . 2 530 62 62 GLU HG3 H 2.457 . 2 531 62 62 GLU C C 179.540 . 1 532 62 62 GLU CA C 58.441 . 1 533 62 62 GLU CB C 29.005 . 1 534 62 62 GLU CG C 36.803 . 1 535 62 62 GLU N N 118.118 . 1 536 63 63 LYS H H 7.916 . 1 537 63 63 LYS HA H 3.969 . 1 538 63 63 LYS HB2 H 1.785 . 2 539 63 63 LYS HB3 H 1.753 . 2 540 63 63 LYS HG2 H 1.400 . 2 541 63 63 LYS HG3 H 1.332 . 2 542 63 63 LYS HD2 H 1.546 . 2 543 63 63 LYS HE2 H 2.831 . 2 544 63 63 LYS C C 177.766 . 1 545 63 63 LYS CA C 58.699 . 1 546 63 63 LYS CB C 32.249 . 1 547 63 63 LYS CG C 28.657 . 1 548 63 63 LYS CD C 28.663 . 1 549 63 63 LYS CE C 45.133 . 1 550 63 63 LYS N N 118.804 . 1 551 64 64 ASN H H 7.452 . 1 552 64 64 ASN HA H 4.535 . 1 553 64 64 ASN HB2 H 2.566 . 2 554 64 64 ASN HB3 H 2.663 . 2 555 64 64 ASN HD21 H 7.437 . 2 556 64 64 ASN HD22 H 6.785 . 2 557 64 64 ASN C C 175.374 . 1 558 64 64 ASN CA C 53.835 . 1 559 64 64 ASN CB C 39.109 . 1 560 64 64 ASN N N 115.842 . 1 561 64 64 ASN ND2 N 114.423 . 1 562 65 65 GLN H H 7.428 . 1 563 65 65 GLN HA H 4.000 . 1 564 65 65 GLN HB2 H 1.856 . 2 565 65 65 GLN HB3 H 1.901 . 2 566 65 65 GLN HG2 H 1.778 . 2 567 65 65 GLN C C 175.729 . 1 568 65 65 GLN CA C 55.542 . 1 569 65 65 GLN CB C 28.783 . 1 570 65 65 GLN CG C 36.918 . 1 571 65 65 GLN N N 118.520 . 1 572 66 66 LYS H H 7.805 . 1 573 66 66 LYS HA H 4.117 . 1 574 66 66 LYS HB2 H 1.680 . 2 575 66 66 LYS HB3 H 1.549 . 2 576 66 66 LYS HG2 H 1.330 . 2 577 66 66 LYS HD2 H 1.743 . 2 578 66 66 LYS HE2 H 2.870 . 2 579 66 66 LYS C C 175.410 . 1 580 66 66 LYS CA C 56.154 . 1 581 66 66 LYS CB C 32.574 . 1 582 66 66 LYS CG C 28.835 . 1 583 66 66 LYS CD C 28.834 . 1 584 66 66 LYS CE C 45.334 . 1 585 66 66 LYS N N 121.783 . 1 586 67 67 LYS H H 7.802 . 1 587 67 67 LYS CA C 56.431 . 1 588 67 67 LYS CB C 28.397 . 1 589 67 67 LYS N N 128.299 . 1 stop_ save_