data_19600 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; CEH37 Homeodomain ; _BMRB_accession_number 19600 _BMRB_flat_file_name bmr19600.str _Entry_type original _Submission_date 2013-11-04 _Accession_date 2013-11-04 _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 Moon Sunjin . . 2 Lee Weontae . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 375 "13C chemical shifts" 199 "15N chemical shifts" 64 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-11 original author . stop_ _Original_release_date 2014-02-11 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of CEH-37 homeodomain of the nematode Caenorhabditis elegans.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24361878 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Moon Sunjin . . 2 Lee 'Yong Woo' . . 3 Kim 'Woo Taek' . . 4 Lee Weontae . . stop_ _Journal_abbreviation 'Biochem. Biophys. Res. Commun.' _Journal_name_full 'Biochemical and biophysical research communications' _Journal_volume 443 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 370 _Page_last 375 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CEH37 Homeodomain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CEH37 Homeodomain' $CEH-37_Homeodomain 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_CEH-37_Homeodomain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CEH-37_Homeodomain _Molecular_mass 8511.745 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 68 _Mol_residue_sequence ; GPRKNRRERTTYSRQQLEIL ETLFNETQYPDVFARERVAD QIRLQESRIQVWFKNRRAKY RLQEKQKP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 PRO 3 3 ARG 4 4 LYS 5 5 ASN 6 6 ARG 7 7 ARG 8 8 GLU 9 9 ARG 10 10 THR 11 11 THR 12 12 TYR 13 13 SER 14 14 ARG 15 15 GLN 16 16 GLN 17 17 LEU 18 18 GLU 19 19 ILE 20 20 LEU 21 21 GLU 22 22 THR 23 23 LEU 24 24 PHE 25 25 ASN 26 26 GLU 27 27 THR 28 28 GLN 29 29 TYR 30 30 PRO 31 31 ASP 32 32 VAL 33 33 PHE 34 34 ALA 35 35 ARG 36 36 GLU 37 37 ARG 38 38 VAL 39 39 ALA 40 40 ASP 41 41 GLN 42 42 ILE 43 43 ARG 44 44 LEU 45 45 GLN 46 46 GLU 47 47 SER 48 48 ARG 49 49 ILE 50 50 GLN 51 51 VAL 52 52 TRP 53 53 PHE 54 54 LYS 55 55 ASN 56 56 ARG 57 57 ARG 58 58 ALA 59 59 LYS 60 60 TYR 61 61 ARG 62 62 LEU 63 63 GLN 64 64 GLU 65 65 LYS 66 66 GLN 67 67 LYS 68 68 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 2MGQ "Structure Of Ceh37 Homeodomain" 100.00 68 100.00 100.00 2.43e-39 EMBL CAB02825 "Homeobox protein ceh-37 [Caenorhabditis elegans]" 98.53 278 100.00 100.00 7.47e-38 EMBL CDX47432 "C. Elegans Homeobox [Caenorhabditis elegans]" 98.53 251 100.00 100.00 6.26e-38 EMBL CDX47433 "C. Elegans Homeobox [Caenorhabditis elegans]" 98.53 243 100.00 100.00 5.07e-38 GB ACV72913 "CEH-37b, partial [Caenorhabditis remanei]" 98.53 245 97.01 98.51 1.93e-36 GB ACV72914 "CEH-37b, partial [Caenorhabditis remanei]" 98.53 245 97.01 98.51 1.93e-36 GB ACV72915 "CEH-37b, partial [Caenorhabditis remanei]" 98.53 245 97.01 98.51 1.93e-36 GB ACV72916 "CEH-37b, partial [Caenorhabditis remanei]" 98.53 245 97.01 98.51 2.04e-36 GB ACV72917 "CEH-37b, partial [Caenorhabditis remanei]" 98.53 245 97.01 98.51 2.04e-36 REF NP_001294799 "C. Elegans Homeobox [Caenorhabditis elegans]" 98.53 251 100.00 100.00 6.26e-38 REF NP_001294800 "C. Elegans Homeobox [Caenorhabditis elegans]" 98.53 243 100.00 100.00 5.07e-38 REF NP_510366 "Homeobox protein ceh-37 [Caenorhabditis elegans]" 98.53 278 100.00 100.00 7.47e-38 REF XP_003102040 "hypothetical protein CRE_07572 [Caenorhabditis remanei]" 98.53 283 97.01 98.51 5.23e-36 SP Q93356 "RecName: Full=Homeobox protein ceh-37" 98.53 278 100.00 100.00 7.47e-38 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CEH-37_Homeodomain nematode 6239 Eukaryota Metazoa Caenorhabditis elegans 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 $CEH-37_Homeodomain 'recombinant technology' . Escherichia coli . pET32a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CEH-37_Homeodomain 1 mM '[U-99% 13C; U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _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_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 . pH temperature 283 . 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 DSS P 31 'methyl protons' ppm 0.00 na indirect . . . 0.404808636 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 HNCA' '3D HBHA(CO)NH' '3D 1H-15N NOESY' '3D HCCH-TOCSY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'CEH37 Homeodomain' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 PRO HA H 4.234 0.006 . 2 2 2 PRO HB2 H 1.667 0.007 . 3 2 2 PRO HB3 H 2.067 0.005 . 4 2 2 PRO HG2 H 1.758 0.007 . 5 2 2 PRO HG3 H 1.759 0.008 . 6 2 2 PRO HD2 H 3.336 0.005 . 7 2 2 PRO HD3 H 3.337 0.005 . 8 2 2 PRO CA C 63.216 0.113 . 9 2 2 PRO CB C 32.566 0.087 . 10 2 2 PRO CG C 27.325 0.098 . 11 2 2 PRO CD C 49.854 0.074 . 12 3 3 ARG H H 8.377 0.006 . 13 3 3 ARG HA H 4.051 0.005 . 14 3 3 ARG HB2 H 1.585 0.004 . 15 3 3 ARG HB3 H 1.530 0.003 . 16 3 3 ARG HG2 H 1.386 0.004 . 17 3 3 ARG HG3 H 1.382 0.000 . 18 3 3 ARG HD2 H 2.961 0.007 . 19 3 3 ARG HD3 H 2.961 0.007 . 20 3 3 ARG CA C 56.508 0.089 . 21 3 3 ARG CB C 30.742 0.064 . 22 3 3 ARG CG C 27.435 0.083 . 23 3 3 ARG CD C 43.684 0.095 . 24 3 3 ARG N N 122.101 0.036 . 25 4 4 LYS H H 8.278 0.005 . 26 4 4 LYS HA H 4.020 0.005 . 27 4 4 LYS HB2 H 2.129 0.003 . 28 4 4 LYS HB3 H 1.527 0.011 . 29 4 4 LYS HG2 H 1.187 0.003 . 30 4 4 LYS HG3 H 1.153 0.004 . 31 4 4 LYS HD2 H 1.435 0.003 . 32 4 4 LYS CA C 56.582 0.028 . 33 4 4 LYS CB C 33.202 0.131 . 34 4 4 LYS CG C 25.010 0.000 . 35 4 4 LYS CD C 29.341 0.010 . 36 4 4 LYS N N 123.421 0.056 . 37 5 5 ASN H H 8.318 0.003 . 38 5 5 ASN HA H 4.420 0.007 . 39 5 5 ASN HB2 H 2.567 0.014 . 40 5 5 ASN HB3 H 2.526 0.014 . 41 5 5 ASN CA C 53.372 0.115 . 42 5 5 ASN CB C 38.896 0.034 . 43 5 5 ASN N N 120.133 0.036 . 44 6 6 ARG H H 8.185 0.003 . 45 6 6 ARG HA H 4.039 0.004 . 46 6 6 ARG HB2 H 1.572 0.004 . 47 6 6 ARG HB3 H 1.595 0.000 . 48 6 6 ARG HG2 H 1.383 0.002 . 49 6 6 ARG HG3 H 1.383 0.002 . 50 6 6 ARG HD2 H 2.962 0.005 . 51 6 6 ARG HD3 H 2.962 0.005 . 52 6 6 ARG CA C 56.539 0.078 . 53 6 6 ARG CB C 30.729 0.000 . 54 6 6 ARG CG C 27.364 0.000 . 55 6 6 ARG CD C 43.597 0.009 . 56 6 6 ARG N N 121.990 0.021 . 57 7 7 ARG H H 8.237 0.004 . 58 7 7 ARG HA H 4.010 0.008 . 59 7 7 ARG HB2 H 1.592 0.003 . 60 7 7 ARG HB3 H 1.592 0.003 . 61 7 7 ARG HD2 H 2.960 0.000 . 62 7 7 ARG HD3 H 2.960 0.000 . 63 7 7 ARG CA C 56.473 0.077 . 64 7 7 ARG CB C 30.901 0.042 . 65 7 7 ARG N N 122.520 0.018 . 66 8 8 GLU H H 7.971 0.007 . 67 8 8 GLU HA H 4.019 0.007 . 68 8 8 GLU HB2 H 1.777 0.005 . 69 8 8 GLU HB3 H 1.682 0.004 . 70 8 8 GLU HG2 H 2.000 0.003 . 71 8 8 GLU HG3 H 1.998 0.004 . 72 8 8 GLU CA C 56.546 0.090 . 73 8 8 GLU CB C 30.559 0.045 . 74 8 8 GLU CG C 34.307 0.011 . 75 8 8 GLU N N 121.543 0.079 . 76 9 9 ARG H H 8.290 0.004 . 77 9 9 ARG HA H 4.151 0.005 . 78 9 9 ARG HB2 H 1.535 0.006 . 79 9 9 ARG HB3 H 1.606 0.007 . 80 9 9 ARG HG2 H 1.368 0.010 . 81 9 9 ARG HG3 H 1.410 0.011 . 82 9 9 ARG HD2 H 2.960 0.007 . 83 9 9 ARG HD3 H 2.960 0.007 . 84 9 9 ARG CA C 56.395 0.121 . 85 9 9 ARG CB C 30.953 0.123 . 86 9 9 ARG CG C 27.330 0.000 . 87 9 9 ARG CD C 43.685 0.109 . 88 9 9 ARG N N 122.730 0.024 . 89 10 10 THR H H 8.132 0.004 . 90 10 10 THR HA H 4.073 0.006 . 91 10 10 THR HB H 3.881 0.015 . 92 10 10 THR HG2 H 0.844 0.007 . 93 10 10 THR CA C 62.073 0.050 . 94 10 10 THR CB C 70.102 0.171 . 95 10 10 THR CG2 C 21.762 0.059 . 96 10 10 THR N N 116.410 0.026 . 97 11 11 THR H H 7.868 0.005 . 98 11 11 THR HA H 4.101 0.009 . 99 11 11 THR HB H 3.874 0.005 . 100 11 11 THR HG2 H 0.830 0.003 . 101 11 11 THR CA C 61.581 0.122 . 102 11 11 THR CB C 70.193 0.043 . 103 11 11 THR CG2 C 21.696 0.000 . 104 11 11 THR N N 117.607 0.066 . 105 12 12 TYR H H 8.053 0.007 . 106 12 12 TYR HA H 4.598 0.011 . 107 12 12 TYR HB2 H 2.721 0.004 . 108 12 12 TYR HB3 H 2.419 0.009 . 109 12 12 TYR HD1 H 8.064 0.000 . 110 12 12 TYR HD2 H 8.064 0.000 . 111 12 12 TYR HE2 H 6.722 0.007 . 112 12 12 TYR CA C 57.101 0.115 . 113 12 12 TYR CB C 40.517 0.154 . 114 12 12 TYR N N 122.200 0.028 . 115 13 13 SER H H 8.976 0.003 . 116 13 13 SER HA H 4.340 0.008 . 117 13 13 SER HB2 H 3.738 0.008 . 118 13 13 SER HB3 H 3.738 0.008 . 119 13 13 SER CA C 56.906 0.066 . 120 13 13 SER CB C 65.860 0.075 . 121 13 13 SER N N 119.084 0.036 . 122 14 14 ARG H H 8.824 0.005 . 123 14 14 ARG HA H 3.750 0.005 . 124 14 14 ARG HB2 H 1.591 0.004 . 125 14 14 ARG HB3 H 1.490 0.004 . 126 14 14 ARG HG2 H 1.372 0.004 . 127 14 14 ARG HG3 H 1.167 0.002 . 128 14 14 ARG HD2 H 2.994 0.003 . 129 14 14 ARG HD3 H 2.990 0.006 . 130 14 14 ARG CA C 59.978 0.052 . 131 14 14 ARG CB C 29.445 0.051 . 132 14 14 ARG CG C 27.453 0.019 . 133 14 14 ARG CD C 43.221 0.134 . 134 14 14 ARG N N 121.463 0.033 . 135 15 15 GLN H H 8.341 0.003 . 136 15 15 GLN HA H 3.817 0.003 . 137 15 15 GLN HB2 H 1.874 0.095 . 138 15 15 GLN HB3 H 1.726 0.003 . 139 15 15 GLN HG2 H 2.186 0.005 . 140 15 15 GLN HG3 H 2.188 0.006 . 141 15 15 GLN CA C 59.606 0.082 . 142 15 15 GLN CB C 28.230 0.041 . 143 15 15 GLN CG C 34.424 0.041 . 144 15 15 GLN N N 117.760 0.031 . 145 16 16 GLN H H 7.487 0.004 . 146 16 16 GLN HA H 3.502 0.007 . 147 16 16 GLN HB2 H 2.363 0.006 . 148 16 16 GLN HB3 H 1.322 0.010 . 149 16 16 GLN CA C 59.533 0.138 . 150 16 16 GLN CB C 28.430 0.077 . 151 16 16 GLN N N 117.933 0.034 . 152 17 17 LEU H H 8.070 0.005 . 153 17 17 LEU HA H 3.372 0.007 . 154 17 17 LEU HB2 H 1.261 0.009 . 155 17 17 LEU HB3 H 1.561 0.006 . 156 17 17 LEU HG H 1.444 0.005 . 157 17 17 LEU HD1 H 0.648 0.005 . 158 17 17 LEU HD2 H 0.540 0.006 . 159 17 17 LEU CA C 57.761 0.072 . 160 17 17 LEU CB C 41.492 0.059 . 161 17 17 LEU CG C 26.949 0.079 . 162 17 17 LEU CD1 C 24.938 0.000 . 163 17 17 LEU CD2 C 23.583 0.078 . 164 17 17 LEU N N 117.025 0.052 . 165 18 18 GLU H H 7.857 0.011 . 166 18 18 GLU HA H 3.730 0.004 . 167 18 18 GLU HB2 H 1.855 0.008 . 168 18 18 GLU HB3 H 1.731 0.005 . 169 18 18 GLU HG2 H 2.133 0.005 . 170 18 18 GLU HG3 H 2.143 0.014 . 171 18 18 GLU CA C 59.767 0.093 . 172 18 18 GLU CB C 29.551 0.104 . 173 18 18 GLU CG C 34.071 0.059 . 174 18 18 GLU N N 118.469 0.047 . 175 19 19 ILE H H 7.076 0.010 . 176 19 19 ILE HA H 3.420 0.006 . 177 19 19 ILE HB H 1.596 0.004 . 178 19 19 ILE HG12 H 1.019 0.005 . 179 19 19 ILE HG13 H 1.352 0.003 . 180 19 19 ILE HG2 H 0.662 0.007 . 181 19 19 ILE HD1 H 0.519 0.009 . 182 19 19 ILE CA C 64.537 0.081 . 183 19 19 ILE CB C 37.691 0.129 . 184 19 19 ILE CG1 C 27.460 0.000 . 185 19 19 ILE CG2 C 17.472 0.000 . 186 19 19 ILE CD1 C 12.890 0.087 . 187 19 19 ILE N N 121.154 0.030 . 188 20 20 LEU H H 7.600 0.009 . 189 20 20 LEU HA H 3.324 0.006 . 190 20 20 LEU HB2 H 0.834 0.008 . 191 20 20 LEU HB3 H 0.750 0.002 . 192 20 20 LEU HG H 0.566 0.000 . 193 20 20 LEU HD1 H 0.333 0.002 . 194 20 20 LEU HD2 H 0.220 0.004 . 195 20 20 LEU CA C 58.717 0.069 . 196 20 20 LEU CB C 38.562 0.046 . 197 20 20 LEU CD2 C 23.004 0.127 . 198 20 20 LEU N N 122.911 0.033 . 199 21 21 GLU H H 8.354 0.006 . 200 21 21 GLU HA H 4.012 0.010 . 201 21 21 GLU HB2 H 1.734 0.007 . 202 21 21 GLU HB3 H 1.844 0.007 . 203 21 21 GLU HG2 H 2.153 0.009 . 204 21 21 GLU HG3 H 2.156 0.003 . 205 21 21 GLU CA C 58.928 0.092 . 206 21 21 GLU CB C 29.141 0.019 . 207 21 21 GLU CG C 34.114 0.040 . 208 21 21 GLU N N 118.448 0.023 . 209 22 22 THR H H 7.703 0.005 . 210 22 22 THR HA H 3.745 0.008 . 211 22 22 THR HB H 4.066 0.005 . 212 22 22 THR HG2 H 1.024 0.007 . 213 22 22 THR CA C 67.433 0.088 . 214 22 22 THR CB C 68.490 0.030 . 215 22 22 THR N N 116.336 0.040 . 216 23 23 LEU H H 7.501 0.006 . 217 23 23 LEU HA H 4.199 0.007 . 218 23 23 LEU HB2 H 1.365 0.011 . 219 23 23 LEU HB3 H 2.087 0.006 . 220 23 23 LEU HG H 1.546 0.003 . 221 23 23 LEU HD1 H 0.790 0.005 . 222 23 23 LEU HD2 H 0.610 0.007 . 223 23 23 LEU CA C 58.295 0.067 . 224 23 23 LEU CB C 40.837 0.114 . 225 23 23 LEU CG C 27.209 0.047 . 226 23 23 LEU CD1 C 23.033 0.188 . 227 23 23 LEU CD2 C 23.882 0.000 . 228 23 23 LEU N N 123.532 0.046 . 229 24 24 PHE H H 8.708 0.005 . 230 24 24 PHE HA H 4.435 0.005 . 231 24 24 PHE HB2 H 3.045 0.005 . 232 24 24 PHE HB3 H 2.949 0.010 . 233 24 24 PHE CA C 61.332 0.059 . 234 24 24 PHE CB C 38.978 0.061 . 235 24 24 PHE N N 120.756 0.032 . 236 25 25 ASN H H 7.827 0.004 . 237 25 25 ASN HA H 4.074 0.003 . 238 25 25 ASN HB2 H 2.690 0.004 . 239 25 25 ASN HB3 H 2.620 0.004 . 240 25 25 ASN HD21 H 7.824 0.001 . 241 25 25 ASN HD22 H 7.526 0.003 . 242 25 25 ASN CA C 55.349 0.048 . 243 25 25 ASN CB C 38.800 0.091 . 244 25 25 ASN N N 113.604 0.037 . 245 26 26 GLU H H 7.532 0.006 . 246 26 26 GLU HA H 3.971 0.008 . 247 26 26 GLU HB2 H 2.068 0.007 . 248 26 26 GLU HB3 H 2.003 0.011 . 249 26 26 GLU HG2 H 2.181 0.002 . 250 26 26 GLU HG3 H 2.178 0.003 . 251 26 26 GLU CA C 58.501 0.072 . 252 26 26 GLU CB C 30.088 0.063 . 253 26 26 GLU CG C 33.137 0.000 . 254 26 26 GLU N N 120.985 0.024 . 255 27 27 THR H H 8.719 0.007 . 256 27 27 THR HA H 4.085 0.007 . 257 27 27 THR HB H 3.951 0.006 . 258 27 27 THR CA C 59.365 0.104 . 259 27 27 THR CB C 69.151 0.081 . 260 27 27 THR N N 115.986 0.026 . 261 28 28 GLN H H 7.963 0.003 . 262 28 28 GLN HA H 3.654 0.014 . 263 28 28 GLN HB2 H 1.435 0.003 . 264 28 28 GLN HB3 H 1.195 0.004 . 265 28 28 GLN CA C 57.220 0.078 . 266 28 28 GLN CB C 27.060 0.117 . 267 28 28 GLN N N 122.144 0.041 . 268 29 29 TYR H H 7.680 0.003 . 269 29 29 TYR HA H 4.429 0.005 . 270 29 29 TYR HB2 H 2.721 0.002 . 271 29 29 TYR HB3 H 2.239 0.010 . 272 29 29 TYR HD1 H 7.696 0.003 . 273 29 29 TYR HD2 H 7.696 0.003 . 274 29 29 TYR HE1 H 6.773 0.009 . 275 29 29 TYR HE2 H 6.773 0.009 . 276 29 29 TYR CA C 55.457 0.081 . 277 29 29 TYR CB C 38.997 0.107 . 278 29 29 TYR N N 114.355 0.101 . 279 30 30 PRO HA H 4.074 0.007 . 280 30 30 PRO HB2 H 1.341 0.006 . 281 30 30 PRO HB3 H 1.552 0.004 . 282 30 30 PRO HD2 H 2.954 0.004 . 283 30 30 PRO HD3 H 2.952 0.005 . 284 30 30 PRO CA C 62.403 0.115 . 285 30 30 PRO CB C 31.686 0.057 . 286 30 30 PRO CD C 50.787 0.000 . 287 31 31 ASP H H 8.496 0.008 . 288 31 31 ASP HA H 4.191 0.006 . 289 31 31 ASP HB2 H 3.001 0.005 . 290 31 31 ASP HB3 H 2.576 0.005 . 291 31 31 ASP CA C 52.813 0.077 . 292 31 31 ASP CB C 41.087 0.070 . 293 31 31 ASP N N 123.957 0.032 . 294 32 32 VAL H H 8.162 0.004 . 295 32 32 VAL HA H 3.198 0.006 . 296 32 32 VAL HB H 1.612 0.006 . 297 32 32 VAL HG1 H 0.541 0.006 . 298 32 32 VAL HG2 H 0.155 0.005 . 299 32 32 VAL CA C 66.250 0.098 . 300 32 32 VAL CB C 31.493 0.066 . 301 32 32 VAL CG1 C 21.806 0.125 . 302 32 32 VAL CG2 C 19.153 0.115 . 303 32 32 VAL N N 117.950 0.039 . 304 33 33 PHE H H 6.841 0.008 . 305 33 33 PHE HA H 4.036 0.005 . 306 33 33 PHE HB2 H 2.963 0.006 . 307 33 33 PHE HB3 H 2.849 0.005 . 308 33 33 PHE CA C 60.514 0.099 . 309 33 33 PHE CB C 37.933 0.072 . 310 33 33 PHE N N 120.199 0.024 . 311 34 34 ALA H H 8.139 0.006 . 312 34 34 ALA HA H 3.882 0.004 . 313 34 34 ALA HB H 1.249 0.009 . 314 34 34 ALA CA C 55.142 0.119 . 315 34 34 ALA CB C 18.559 0.034 . 316 34 34 ALA N N 123.742 0.016 . 317 35 35 ARG H H 8.281 0.004 . 318 35 35 ARG HA H 3.554 0.006 . 319 35 35 ARG HB2 H 1.867 0.008 . 320 35 35 ARG HB3 H 1.333 0.006 . 321 35 35 ARG HG2 H 1.730 0.007 . 322 35 35 ARG HG3 H 1.730 0.007 . 323 35 35 ARG HD2 H 2.956 0.004 . 324 35 35 ARG HD3 H 2.956 0.004 . 325 35 35 ARG CA C 60.747 0.043 . 326 35 35 ARG CB C 31.170 0.036 . 327 35 35 ARG CG C 27.364 0.000 . 328 35 35 ARG N N 116.197 0.025 . 329 36 36 GLU H H 8.382 0.007 . 330 36 36 GLU HA H 3.697 0.004 . 331 36 36 GLU HB2 H 1.937 0.008 . 332 36 36 GLU HB3 H 1.851 0.004 . 333 36 36 GLU HG2 H 2.298 0.000 . 334 36 36 GLU HG3 H 2.150 0.000 . 335 36 36 GLU CA C 59.710 0.036 . 336 36 36 GLU CB C 29.450 0.007 . 337 36 36 GLU N N 119.133 0.034 . 338 37 37 ARG H H 7.707 0.006 . 339 37 37 ARG HA H 3.912 0.011 . 340 37 37 ARG HB2 H 1.716 0.008 . 341 37 37 ARG HB3 H 1.716 0.008 . 342 37 37 ARG HG2 H 1.518 0.004 . 343 37 37 ARG HG3 H 1.518 0.004 . 344 37 37 ARG HD2 H 2.979 0.007 . 345 37 37 ARG HD3 H 2.979 0.007 . 346 37 37 ARG CA C 59.693 0.102 . 347 37 37 ARG CB C 30.003 0.099 . 348 37 37 ARG CG C 27.343 0.008 . 349 37 37 ARG CD C 43.621 0.050 . 350 37 37 ARG N N 119.597 0.057 . 351 38 38 VAL H H 7.630 0.004 . 352 38 38 VAL HA H 3.775 0.004 . 353 38 38 VAL HB H 1.844 0.006 . 354 38 38 VAL HG1 H 0.817 0.007 . 355 38 38 VAL HG2 H 0.734 0.019 . 356 38 38 VAL CA C 65.819 0.100 . 357 38 38 VAL CB C 31.643 0.173 . 358 38 38 VAL CG1 C 24.194 0.093 . 359 38 38 VAL CG2 C 22.465 0.079 . 360 38 38 VAL N N 119.099 0.022 . 361 39 39 ALA H H 8.196 0.008 . 362 39 39 ALA HA H 3.691 0.007 . 363 39 39 ALA HB H 1.326 0.005 . 364 39 39 ALA CA C 56.414 0.030 . 365 39 39 ALA CB C 18.250 0.182 . 366 39 39 ALA N N 124.624 0.033 . 367 40 40 ASP H H 7.510 0.006 . 368 40 40 ASP HA H 4.197 0.005 . 369 40 40 ASP HB2 H 2.486 0.007 . 370 40 40 ASP HB3 H 2.561 0.006 . 371 40 40 ASP CA C 56.815 0.067 . 372 40 40 ASP CB C 41.307 0.063 . 373 40 40 ASP N N 115.786 0.057 . 374 41 41 GLN H H 7.643 0.007 . 375 41 41 GLN HA H 3.835 0.007 . 376 41 41 GLN HB2 H 2.059 0.025 . 377 41 41 GLN HB3 H 1.946 0.005 . 378 41 41 GLN HG2 H 2.326 0.007 . 379 41 41 GLN HG3 H 2.326 0.007 . 380 41 41 GLN CA C 59.319 0.108 . 381 41 41 GLN CB C 29.565 0.061 . 382 41 41 GLN CG C 34.679 0.043 . 383 41 41 GLN N N 118.952 0.046 . 384 42 42 ILE H H 8.076 0.006 . 385 42 42 ILE HA H 4.392 0.008 . 386 42 42 ILE HB H 2.004 0.005 . 387 42 42 ILE HG12 H 1.439 0.004 . 388 42 42 ILE HG13 H 1.322 0.009 . 389 42 42 ILE HG2 H 0.663 0.005 . 390 42 42 ILE HD1 H 0.364 0.006 . 391 42 42 ILE CA C 60.792 0.101 . 392 42 42 ILE CB C 38.442 0.121 . 393 42 42 ILE CG1 C 27.151 0.088 . 394 42 42 ILE CG2 C 17.472 0.000 . 395 42 42 ILE CD1 C 15.271 0.100 . 396 42 42 ILE N N 108.381 0.050 . 397 43 43 ARG H H 7.588 0.006 . 398 43 43 ARG HA H 3.738 0.007 . 399 43 43 ARG HB2 H 1.656 0.005 . 400 43 43 ARG HB3 H 1.853 0.008 . 401 43 43 ARG HG2 H 1.311 0.006 . 402 43 43 ARG HG3 H 1.311 0.006 . 403 43 43 ARG HD2 H 2.978 0.015 . 404 43 43 ARG HD3 H 2.978 0.015 . 405 43 43 ARG CA C 56.823 0.087 . 406 43 43 ARG CB C 26.066 0.094 . 407 43 43 ARG CG C 27.343 0.078 . 408 43 43 ARG CD C 43.635 0.090 . 409 43 43 ARG N N 119.055 0.040 . 410 44 44 LEU H H 7.648 0.004 . 411 44 44 LEU HA H 4.568 0.006 . 412 44 44 LEU HB2 H 1.027 0.058 . 413 44 44 LEU HB3 H 1.203 0.009 . 414 44 44 LEU HG H 1.341 0.010 . 415 44 44 LEU HD1 H 0.516 0.007 . 416 44 44 LEU HD2 H 0.671 0.021 . 417 44 44 LEU CA C 52.996 0.081 . 418 44 44 LEU CB C 47.600 0.142 . 419 44 44 LEU CG C 27.022 0.056 . 420 44 44 LEU CD1 C 23.217 0.000 . 421 44 44 LEU CD2 C 24.732 0.089 . 422 44 44 LEU N N 119.135 0.047 . 423 45 45 GLN H H 8.107 0.003 . 424 45 45 GLN HA H 4.065 0.007 . 425 45 45 GLN HB2 H 1.739 0.006 . 426 45 45 GLN HB3 H 2.107 0.006 . 427 45 45 GLN HG2 H 2.319 0.006 . 428 45 45 GLN HG3 H 2.320 0.005 . 429 45 45 GLN CA C 56.327 0.026 . 430 45 45 GLN CB C 29.802 0.061 . 431 45 45 GLN CG C 34.724 0.063 . 432 45 45 GLN N N 118.784 0.048 . 433 46 46 GLU H H 9.097 0.004 . 434 46 46 GLU HA H 3.543 0.008 . 435 46 46 GLU HB2 H 1.976 0.004 . 436 46 46 GLU HB3 H 1.749 0.006 . 437 46 46 GLU CA C 61.163 0.072 . 438 46 46 GLU CB C 28.636 0.041 . 439 46 46 GLU N N 125.074 0.035 . 440 47 47 SER H H 8.533 0.004 . 441 47 47 SER HA H 3.828 0.027 . 442 47 47 SER HB2 H 3.732 0.011 . 443 47 47 SER HB3 H 3.732 0.011 . 444 47 47 SER CA C 61.464 0.087 . 445 47 47 SER CB C 61.867 0.000 . 446 47 47 SER N N 113.706 0.038 . 447 48 48 ARG H H 7.153 0.010 . 448 48 48 ARG HA H 4.048 0.005 . 449 48 48 ARG HB2 H 2.053 0.008 . 450 48 48 ARG HB3 H 1.926 0.007 . 451 48 48 ARG HG2 H 1.725 0.005 . 452 48 48 ARG HG3 H 1.574 0.004 . 453 48 48 ARG HD2 H 3.098 0.013 . 454 48 48 ARG HD3 H 3.098 0.013 . 455 48 48 ARG CA C 58.156 0.070 . 456 48 48 ARG CB C 29.475 0.017 . 457 48 48 ARG CG C 27.330 0.000 . 458 48 48 ARG CD C 43.581 0.061 . 459 48 48 ARG N N 121.795 0.026 . 460 49 49 ILE H H 7.613 0.009 . 461 49 49 ILE HA H 3.635 0.007 . 462 49 49 ILE HB H 2.221 0.006 . 463 49 49 ILE HG12 H 1.151 0.009 . 464 49 49 ILE HG13 H 1.361 0.007 . 465 49 49 ILE HG2 H 0.789 0.008 . 466 49 49 ILE HD1 H 0.561 0.007 . 467 49 49 ILE CA C 64.513 0.107 . 468 49 49 ILE CB C 36.823 0.104 . 469 49 49 ILE CG1 C 27.460 0.000 . 470 49 49 ILE CG2 C 18.468 0.121 . 471 49 49 ILE CD1 C 12.838 0.094 . 472 49 49 ILE N N 121.647 0.050 . 473 50 50 GLN H H 8.051 0.006 . 474 50 50 GLN HA H 4.133 0.006 . 475 50 50 GLN HB2 H 2.003 0.005 . 476 50 50 GLN HB3 H 2.003 0.005 . 477 50 50 GLN HG2 H 2.302 0.009 . 478 50 50 GLN HG3 H 2.302 0.009 . 479 50 50 GLN CA C 60.473 0.114 . 480 50 50 GLN CB C 29.032 0.113 . 481 50 50 GLN CG C 34.216 0.116 . 482 50 50 GLN N N 118.579 0.055 . 483 51 51 VAL H H 7.372 0.010 . 484 51 51 VAL HA H 3.443 0.006 . 485 51 51 VAL HB H 2.038 0.007 . 486 51 51 VAL HG1 H 0.943 0.028 . 487 51 51 VAL HG2 H 0.827 0.011 . 488 51 51 VAL CA C 67.087 0.069 . 489 51 51 VAL CB C 32.278 0.124 . 490 51 51 VAL CG1 C 23.280 0.119 . 491 51 51 VAL CG2 C 21.764 0.079 . 492 51 51 VAL N N 120.580 0.039 . 493 52 52 TRP H H 8.135 0.005 . 494 52 52 TRP HA H 3.774 0.008 . 495 52 52 TRP HB2 H 3.203 0.004 . 496 52 52 TRP HB3 H 3.112 0.005 . 497 52 52 TRP CA C 63.502 0.069 . 498 52 52 TRP CB C 28.388 0.099 . 499 52 52 TRP N N 121.485 0.064 . 500 53 53 PHE H H 8.764 0.005 . 501 53 53 PHE HA H 3.421 0.007 . 502 53 53 PHE HB2 H 3.141 0.004 . 503 53 53 PHE HB3 H 2.993 0.005 . 504 53 53 PHE CA C 63.987 0.054 . 505 53 53 PHE CB C 39.352 0.096 . 506 53 53 PHE N N 118.122 0.028 . 507 54 54 LYS H H 7.947 0.006 . 508 54 54 LYS HA H 3.715 0.003 . 509 54 54 LYS HB2 H 1.805 0.006 . 510 54 54 LYS HB3 H 1.731 0.006 . 511 54 54 LYS HG2 H 1.395 0.007 . 512 54 54 LYS HG3 H 1.399 0.004 . 513 54 54 LYS HD2 H 1.497 0.003 . 514 54 54 LYS HD3 H 1.494 0.002 . 515 54 54 LYS CA C 60.677 0.065 . 516 54 54 LYS CB C 32.191 0.066 . 517 54 54 LYS CG C 25.477 0.070 . 518 54 54 LYS CD C 29.920 0.048 . 519 54 54 LYS N N 120.838 0.026 . 520 55 55 ASN H H 7.953 0.005 . 521 55 55 ASN HA H 4.121 0.004 . 522 55 55 ASN HB2 H 2.427 0.005 . 523 55 55 ASN HB3 H 2.233 0.008 . 524 55 55 ASN HD22 H 7.947 0.007 . 525 55 55 ASN CA C 55.695 0.109 . 526 55 55 ASN CB C 37.740 0.105 . 527 55 55 ASN N N 118.986 0.044 . 528 56 56 ARG H H 8.263 0.006 . 529 56 56 ARG HA H 3.282 0.005 . 530 56 56 ARG HB2 H 1.705 0.003 . 531 56 56 ARG HB3 H 1.523 0.008 . 532 56 56 ARG HG3 H 1.386 0.008 . 533 56 56 ARG HD2 H 3.008 0.004 . 534 56 56 ARG CA C 56.848 0.128 . 535 56 56 ARG CB C 27.672 0.077 . 536 56 56 ARG CD C 43.552 0.000 . 537 56 56 ARG N N 124.991 0.036 . 538 57 57 ARG H H 8.343 0.004 . 539 57 57 ARG HA H 3.789 0.008 . 540 57 57 ARG HB2 H 1.597 0.009 . 541 57 57 ARG HB3 H 1.921 0.002 . 542 57 57 ARG CA C 61.179 0.064 . 543 57 57 ARG CB C 31.525 0.028 . 544 57 57 ARG N N 120.173 0.029 . 545 58 58 ALA H H 7.179 0.009 . 546 58 58 ALA HA H 3.911 0.004 . 547 58 58 ALA HB H 1.275 0.006 . 548 58 58 ALA CA C 55.341 0.050 . 549 58 58 ALA CB C 17.776 0.194 . 550 58 58 ALA N N 121.602 0.043 . 551 59 59 LYS H H 7.463 0.004 . 552 59 59 LYS HA H 3.730 0.005 . 553 59 59 LYS HB2 H 1.491 0.004 . 554 59 59 LYS HB3 H 1.807 0.005 . 555 59 59 LYS HD2 H 1.753 0.006 . 556 59 59 LYS CA C 59.325 0.078 . 557 59 59 LYS CB C 32.573 0.068 . 558 59 59 LYS CD C 29.633 0.061 . 559 59 59 LYS N N 119.515 0.038 . 560 60 60 TYR H H 7.874 0.005 . 561 60 60 TYR HA H 4.160 0.005 . 562 60 60 TYR HB2 H 2.885 0.079 . 563 60 60 TYR HB3 H 3.181 0.005 . 564 60 60 TYR HD1 H 7.023 0.014 . 565 60 60 TYR HD2 H 7.023 0.014 . 566 60 60 TYR CA C 61.014 0.141 . 567 60 60 TYR CB C 38.810 0.147 . 568 60 60 TYR N N 120.152 0.034 . 569 61 61 ARG H H 7.943 0.005 . 570 61 61 ARG HA H 3.831 0.006 . 571 61 61 ARG HB2 H 1.728 0.005 . 572 61 61 ARG HB3 H 1.728 0.005 . 573 61 61 ARG CA C 59.199 0.152 . 574 61 61 ARG CB C 30.310 0.072 . 575 61 61 ARG N N 118.122 0.064 . 576 62 62 LEU H H 7.407 0.006 . 577 62 62 LEU HA H 3.930 0.005 . 578 62 62 LEU HB2 H 1.519 0.005 . 579 62 62 LEU HB3 H 1.418 0.004 . 580 62 62 LEU HG H 1.335 0.004 . 581 62 62 LEU HD1 H 0.639 0.004 . 582 62 62 LEU HD2 H 0.616 0.004 . 583 62 62 LEU CA C 57.121 0.111 . 584 62 62 LEU CB C 42.109 0.070 . 585 62 62 LEU CG C 26.932 0.000 . 586 62 62 LEU CD1 C 24.369 0.000 . 587 62 62 LEU CD2 C 23.320 0.000 . 588 62 62 LEU N N 119.191 0.046 . 589 63 63 GLN H H 7.676 0.006 . 590 63 63 GLN HA H 3.873 0.006 . 591 63 63 GLN HB2 H 1.800 0.007 . 592 63 63 GLN HB3 H 1.800 0.007 . 593 63 63 GLN HG2 H 2.197 0.010 . 594 63 63 GLN HG3 H 2.072 0.004 . 595 63 63 GLN CA C 57.338 0.115 . 596 63 63 GLN CB C 28.871 0.078 . 597 63 63 GLN CG C 34.226 0.046 . 598 63 63 GLN N N 118.201 0.040 . 599 64 64 GLU H H 7.808 0.008 . 600 64 64 GLU HA H 3.800 0.005 . 601 64 64 GLU HB2 H 1.715 0.004 . 602 64 64 GLU HB3 H 1.596 0.005 . 603 64 64 GLU CA C 57.503 0.121 . 604 64 64 GLU CB C 30.187 0.231 . 605 64 64 GLU N N 120.152 0.056 . 606 65 65 LYS H H 7.695 0.004 . 607 65 65 LYS HA H 3.986 0.005 . 608 65 65 LYS HB2 H 1.988 0.005 . 609 65 65 LYS HB3 H 1.637 0.005 . 610 65 65 LYS HG2 H 1.214 0.007 . 611 65 65 LYS HD2 H 1.684 0.108 . 612 65 65 LYS CA C 56.871 0.074 . 613 65 65 LYS CB C 32.473 0.135 . 614 65 65 LYS CG C 24.961 0.070 . 615 65 65 LYS N N 120.364 0.034 . 616 66 66 GLN H H 7.906 0.008 . 617 66 66 GLN HA H 4.028 0.005 . 618 66 66 GLN HB2 H 1.847 0.003 . 619 66 66 GLN HB3 H 1.733 0.005 . 620 66 66 GLN HG2 H 2.131 0.007 . 621 66 66 GLN HG3 H 2.133 0.007 . 622 66 66 GLN CA C 55.796 0.091 . 623 66 66 GLN CB C 29.299 0.013 . 624 66 66 GLN CG C 34.114 0.128 . 625 66 66 GLN N N 120.265 0.066 . 626 67 67 LYS H H 7.963 0.003 . 627 67 67 LYS HA H 4.316 0.004 . 628 67 67 LYS HB2 H 1.618 0.004 . 629 67 67 LYS HB3 H 1.511 0.003 . 630 67 67 LYS HG2 H 1.271 0.002 . 631 67 67 LYS HG3 H 1.229 0.003 . 632 67 67 LYS HD2 H 1.471 0.006 . 633 67 67 LYS HD3 H 1.438 0.038 . 634 67 67 LYS CA C 54.596 0.087 . 635 67 67 LYS CB C 32.457 0.064 . 636 67 67 LYS CG C 24.747 0.000 . 637 67 67 LYS CD C 29.434 0.095 . 638 67 67 LYS N N 124.357 0.026 . stop_ save_