data_7203 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and sidechain 1H, 15N, and 13C chemical shift assignments for HOP ; _BMRB_accession_number 7203 _BMRB_flat_file_name bmr7203.str _Entry_type original _Submission_date 2006-07-03 _Accession_date 2006-07-03 _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 Mackay Joel P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 382 "13C chemical shifts" 143 "15N chemical shifts" 68 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-10-19 original author . stop_ _Original_release_date 2006-10-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Analysis of the structure and function of the transcriptional coregulator HOP.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16939210 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kook H. . . 2 Yung W. W. . 3 Simpson R. J. . 4 Kee H. J. . 5 Shin S. . . 6 Lowry J. A. . 7 Loughlin F. E. . 8 Yin Z. . . 9 Epstein J. A. . 10 Mackay Joel P. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 45 _Journal_issue 35 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10584 _Page_last 10590 _Year 2006 _Details . loop_ _Keyword homeodomain HOP stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name HOP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HOP $HOP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'Transcriptional repressor' stop_ _Database_query_date . _Details 'full-length HOP' save_ ######################## # Monomeric polymers # ######################## save_HOP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HOP _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 76 _Mol_residue_sequence ; GSHMSAQTVSGPTEDQVEIL EYNFNKVNKHPDPTTLCLIA AEAGLTEEQTQKWFKQRLAE WRRSEGLPSECRSVTD ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 SER 6 ALA 7 GLN 8 THR 9 VAL 10 SER 11 GLY 12 PRO 13 THR 14 GLU 15 ASP 16 GLN 17 VAL 18 GLU 19 ILE 20 LEU 21 GLU 22 TYR 23 ASN 24 PHE 25 ASN 26 LYS 27 VAL 28 ASN 29 LYS 30 HIS 31 PRO 32 ASP 33 PRO 34 THR 35 THR 36 LEU 37 CYS 38 LEU 39 ILE 40 ALA 41 ALA 42 GLU 43 ALA 44 GLY 45 LEU 46 THR 47 GLU 48 GLU 49 GLN 50 THR 51 GLN 52 LYS 53 TRP 54 PHE 55 LYS 56 GLN 57 ARG 58 LEU 59 ALA 60 GLU 61 TRP 62 ARG 63 ARG 64 SER 65 GLU 66 GLY 67 LEU 68 PRO 69 SER 70 GLU 71 CYS 72 ARG 73 SER 74 VAL 75 THR 76 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 1UHS "Solution Structure Of Mouse Homeodomain-Only Protein Hop" 84.21 72 100.00 100.00 1.85e-39 PDB 2HI3 "Solution Structure Of The Homeodomain-Only Protein Hop" 96.05 73 100.00 100.00 2.63e-46 DBJ BAC25054 "unnamed protein product [Mus musculus]" 96.05 73 98.63 98.63 1.19e-45 DBJ BAC25097 "unnamed protein product [Mus musculus]" 96.05 73 98.63 98.63 1.19e-45 DBJ BAC25214 "unnamed protein product [Mus musculus]" 96.05 73 98.63 98.63 1.19e-45 DBJ BAC25219 "unnamed protein product [Mus musculus]" 96.05 73 98.63 98.63 1.19e-45 DBJ BAC25235 "unnamed protein product [Mus musculus]" 96.05 73 98.63 98.63 3.50e-45 GB AAH24546 "Hopx protein [Mus musculus]" 96.05 73 98.63 98.63 1.19e-45 GB AAH70950 "HOP homeobox [Rattus norvegicus]" 96.05 73 98.63 98.63 1.19e-45 GB AAL85327 "global ischemia induced gene GIIG15B [Rattus norvegicus]" 96.05 73 98.63 98.63 3.99e-45 GB AAM46823 "odd homeobox 1 protein [Mus musculus]" 96.05 73 98.63 98.63 1.19e-45 GB AAM46824 "odd homeobox 1 protein [Mus musculus]" 96.05 73 98.63 98.63 1.19e-45 REF NP_001153372 "homeodomain-only protein [Mus musculus]" 96.05 73 98.63 98.63 1.19e-45 REF NP_001153373 "homeodomain-only protein [Mus musculus]" 96.05 73 98.63 98.63 1.19e-45 REF NP_598305 "homeodomain-only protein [Rattus norvegicus]" 96.05 73 98.63 98.63 1.19e-45 REF NP_783199 "homeodomain-only protein [Mus musculus]" 96.05 73 98.63 98.63 1.19e-45 SP Q78ZR5 "RecName: Full=Homeodomain-only protein; AltName: Full=Global ischemia-induced gene 15B protein; Short=GIIg15b; AltName: Full=Od" 96.05 73 98.63 98.63 1.19e-45 SP Q8R1H0 "RecName: Full=Homeodomain-only protein; AltName: Full=Homeobox-only protein; AltName: Full=Odd homeobox protein 1; Short=mOB1 [" 96.05 73 98.63 98.63 1.19e-45 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HOP Mouse 10090 Eukaryota Metazoa Mus musculus 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 $HOP 'recombinant technology' 'E. coli' . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 50 mM phosphate buffer, pH 7 0.5 mM TCEP ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HOP 1 mM . 'phosphate buffer' 50 mM . TCEP 0.5 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HN(CO)CA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label $sample_1 save_ save_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label $sample_1 save_ save_15N-separated_8 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-separated _Sample_label $sample_1 save_ save_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ save_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_1 save_ save_DQF-COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label $sample_1 save_ save_HNHA_12 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label $sample_1 save_ save_HNCA _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_HN(CO)CA _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCACB _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_CBCA(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_HCCH-TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_HCCH-COSY _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_15N-separated _Saveframe_category NMR_applied_experiment _Experiment_name 15N-separated _BMRB_pulse_sequence_accession_number . _Details . save_ save_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_DQF-COSY _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNHA _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details ; 50 mM phosphate 0.5 mM TCEP pH 6.7 298 K ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.7 0.1 pH temperature 298 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details 'No stereospecific assignments are made. Ambiguity values should be assigned on that basis.' loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name HOP _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 1 4 MET CA C 55.537 0.000 . 2 1 4 MET CB C 32.964 0.000 . 3 2 5 SER H H 8.401 0.000 . 4 2 5 SER CA C 58.365 0.114 . 5 2 5 SER CB C 63.692 0.031 . 6 2 5 SER N N 117.575 0.000 . 7 3 6 ALA H H 8.390 0.000 . 8 3 6 ALA HA H 4.339 0.002 . 9 3 6 ALA HB H 1.406 0.003 . 10 3 6 ALA CA C 52.584 0.092 . 11 3 6 ALA CB C 19.187 0.028 . 12 3 6 ALA N N 125.975 0.000 . 13 4 7 GLN H H 8.356 0.005 . 14 4 7 GLN HA H 4.373 0.006 . 15 4 7 GLN HB2 H 2.124 0.004 . 16 4 7 GLN HB3 H 1.995 0.003 . 17 4 7 GLN HG2 H 2.376 0.006 . 18 4 7 GLN CA C 55.900 0.124 . 19 4 7 GLN CB C 29.427 0.039 . 20 4 7 GLN N N 119.335 0.000 . 21 5 8 THR H H 8.212 0.000 . 22 5 8 THR HA H 4.358 0.001 . 23 5 8 THR HB H 4.200 0.002 . 24 5 8 THR HG2 H 1.205 0.006 . 25 5 8 THR CA C 62.065 0.010 . 26 5 8 THR CB C 69.842 0.161 . 27 5 8 THR N N 116.071 0.000 . 28 6 9 VAL H H 8.233 0.001 . 29 6 9 VAL HA H 4.244 0.000 . 30 6 9 VAL HB H 2.129 0.000 . 31 6 9 VAL HG1 H 0.949 0.000 . 32 6 9 VAL HG2 H 0.949 0.000 . 33 6 9 VAL CA C 61.981 0.153 . 34 6 9 VAL CB C 32.788 0.017 . 35 6 9 VAL N N 122.373 0.000 . 36 7 10 SER H H 8.472 0.000 . 37 7 10 SER HA H 4.519 0.001 . 38 7 10 SER HB2 H 3.876 0.002 . 39 7 10 SER CA C 58.399 0.000 . 40 7 10 SER CB C 63.963 0.080 . 41 7 10 SER N N 119.896 0.000 . 42 8 11 GLY H H 8.255 0.001 . 43 8 11 GLY HA2 H 4.089 0.003 . 44 8 11 GLY HA3 H 4.230 0.000 . 45 8 11 GLY CA C 44.489 0.000 . 46 8 11 GLY N N 110.689 0.000 . 47 9 12 PRO HA H 4.623 0.004 . 48 9 12 PRO HB2 H 1.973 0.005 . 49 9 12 PRO HB3 H 1.871 0.003 . 50 9 12 PRO HG2 H 1.911 0.000 . 51 9 12 PRO HG3 H 1.728 0.000 . 52 9 12 PRO HD2 H 3.685 0.005 . 53 9 12 PRO HD3 H 3.685 0.005 . 54 9 12 PRO CA C 62.134 0.000 . 55 9 12 PRO CB C 32.010 0.000 . 56 10 13 THR H H 9.233 0.000 . 57 10 13 THR HA H 4.424 0.000 . 58 10 13 THR HB H 4.750 0.001 . 59 10 13 THR HG2 H 1.350 0.003 . 60 10 13 THR CA C 60.902 0.119 . 61 10 13 THR CB C 70.798 0.079 . 62 10 13 THR N N 114.827 0.000 . 63 11 14 GLU H H 9.213 0.004 . 64 11 14 GLU HA H 3.961 0.005 . 65 11 14 GLU HB2 H 2.093 0.008 . 66 11 14 GLU HG2 H 2.407 0.003 . 67 11 14 GLU CA C 60.579 0.035 . 68 11 14 GLU CB C 29.090 0.021 . 69 11 14 GLU N N 120.883 0.000 . 70 12 15 ASP H H 8.465 0.002 . 71 12 15 ASP HA H 4.384 0.003 . 72 12 15 ASP HB2 H 2.672 0.006 . 73 12 15 ASP HB3 H 2.495 0.005 . 74 12 15 ASP CA C 56.685 0.035 . 75 12 15 ASP CB C 40.147 0.049 . 76 12 15 ASP N N 117.255 0.000 . 77 13 16 GLN H H 7.437 0.000 . 78 13 16 GLN HA H 3.926 0.008 . 79 13 16 GLN HB2 H 2.461 0.000 . 80 13 16 GLN HG2 H 2.781 0.006 . 81 13 16 GLN HG3 H 2.465 0.004 . 82 13 16 GLN HE21 H 7.612 0.001 . 83 13 16 GLN HE22 H 6.456 0.002 . 84 13 16 GLN CA C 59.035 0.079 . 85 13 16 GLN CB C 29.109 0.040 . 86 13 16 GLN N N 119.349 0.000 . 87 14 17 VAL H H 8.636 0.003 . 88 14 17 VAL HA H 3.092 0.003 . 89 14 17 VAL HB H 2.107 0.008 . 90 14 17 VAL HG1 H 1.075 0.008 . 91 14 17 VAL HG2 H 0.953 0.007 . 92 14 17 VAL CA C 66.775 0.049 . 93 14 17 VAL CB C 31.153 0.017 . 94 14 17 VAL N N 119.653 0.000 . 95 15 18 GLU H H 7.687 0.000 . 96 15 18 GLU HA H 4.007 0.004 . 97 15 18 GLU HB2 H 1.891 0.000 . 98 15 18 GLU HG2 H 2.447 0.001 . 99 15 18 GLU HG3 H 2.273 0.003 . 100 15 18 GLU CA C 59.959 0.131 . 101 15 18 GLU CB C 29.365 0.057 . 102 15 18 GLU N N 117.977 0.000 . 103 16 19 ILE H H 6.992 0.004 . 104 16 19 ILE HA H 3.836 0.001 . 105 16 19 ILE HB H 1.917 0.004 . 106 16 19 ILE HG12 H 1.725 0.002 . 107 16 19 ILE HG13 H 1.117 0.006 . 108 16 19 ILE HG2 H 0.788 0.005 . 109 16 19 ILE HD1 H 0.852 0.004 . 110 16 19 ILE CA C 64.439 0.000 . 111 16 19 ILE CB C 38.767 0.080 . 112 16 19 ILE N N 119.885 0.000 . 113 17 20 LEU H H 7.886 0.003 . 114 17 20 LEU HA H 3.517 0.002 . 115 17 20 LEU HB2 H 0.536 0.010 . 116 17 20 LEU HB3 H -0.620 0.004 . 117 17 20 LEU HG H 1.239 0.003 . 118 17 20 LEU HD1 H 0.503 0.005 . 119 17 20 LEU HD2 H -0.321 0.008 . 120 17 20 LEU CA C 58.618 0.019 . 121 17 20 LEU CB C 37.573 0.002 . 122 17 20 LEU N N 124.890 0.000 . 123 18 21 GLU H H 9.086 0.002 . 124 18 21 GLU HA H 4.323 0.002 . 125 18 21 GLU HB2 H 1.984 0.003 . 126 18 21 GLU HG2 H 2.474 0.003 . 127 18 21 GLU HG3 H 2.247 0.004 . 128 18 21 GLU CA C 58.954 0.080 . 129 18 21 GLU CB C 29.467 0.000 . 130 18 21 GLU N N 119.899 0.000 . 131 19 22 TYR H H 8.050 0.001 . 132 19 22 TYR HA H 4.264 0.000 . 133 19 22 TYR HB2 H 3.298 0.005 . 134 19 22 TYR HB3 H 3.173 0.002 . 135 19 22 TYR HD1 H 7.066 0.002 . 136 19 22 TYR HE1 H 6.753 0.002 . 137 19 22 TYR CA C 61.419 0.080 . 138 19 22 TYR CB C 37.932 0.040 . 139 19 22 TYR N N 120.507 0.000 . 140 20 23 ASN H H 7.962 0.000 . 141 20 23 ASN HA H 4.138 0.004 . 142 20 23 ASN HB2 H 3.055 0.004 . 143 20 23 ASN HB3 H 2.610 0.003 . 144 20 23 ASN HD21 H 7.511 0.003 . 145 20 23 ASN HD22 H 7.826 0.002 . 146 20 23 ASN CA C 57.666 0.062 . 147 20 23 ASN CB C 40.772 0.060 . 148 20 23 ASN N N 117.518 0.000 . 149 21 24 PHE H H 9.269 0.000 . 150 21 24 PHE HA H 4.283 0.003 . 151 21 24 PHE HB2 H 3.243 0.002 . 152 21 24 PHE HB3 H 3.180 0.005 . 153 21 24 PHE HD1 H 7.139 0.004 . 154 21 24 PHE HE1 H 7.004 0.004 . 155 21 24 PHE HZ H 6.696 0.004 . 156 21 24 PHE CA C 61.866 0.050 . 157 21 24 PHE CB C 39.236 0.007 . 158 21 24 PHE N N 122.633 0.000 . 159 22 25 ASN H H 8.239 0.000 . 160 22 25 ASN HA H 4.210 0.002 . 161 22 25 ASN HB2 H 2.817 0.006 . 162 22 25 ASN HB3 H 2.665 0.003 . 163 22 25 ASN HD21 H 7.629 0.001 . 164 22 25 ASN HD22 H 7.248 0.001 . 165 22 25 ASN CA C 55.458 0.000 . 166 22 25 ASN CB C 44.489 0.000 . 167 22 25 ASN N N 112.063 0.000 . 168 23 26 LYS H H 8.213 0.001 . 169 23 26 LYS HA H 4.282 0.001 . 170 23 26 LYS HB2 H 1.578 0.007 . 171 23 26 LYS HB3 H 1.303 0.005 . 172 23 26 LYS HG2 H 1.226 0.000 . 173 23 26 LYS HG3 H 1.156 0.003 . 174 23 26 LYS HD2 H 1.483 0.005 . 175 23 26 LYS HZ H 2.902 0.000 . 176 23 26 LYS CA C 55.935 0.000 . 177 23 26 LYS CB C 32.646 0.000 . 178 24 27 VAL H H 7.730 0.002 . 179 24 27 VAL HA H 4.147 0.001 . 180 24 27 VAL HB H 2.352 0.004 . 181 24 27 VAL HG1 H 0.913 0.005 . 182 24 27 VAL HG2 H 0.826 0.004 . 183 24 27 VAL CA C 63.963 0.080 . 184 24 27 VAL CB C 32.845 0.119 . 185 24 27 VAL N N 118.474 0.000 . 186 25 28 ASN H H 8.285 0.001 . 187 25 28 ASN HA H 4.205 0.000 . 188 25 28 ASN HB2 H 2.677 0.003 . 189 25 28 ASN HB3 H 2.284 0.005 . 190 25 28 ASN HD21 H 6.755 0.003 . 191 25 28 ASN HD22 H 7.558 0.000 . 192 25 28 ASN CA C 53.868 0.080 . 193 25 28 ASN CB C 39.879 0.080 . 194 25 28 ASN N N 117.454 0.000 . 195 26 29 LYS H H 8.012 0.001 . 196 26 29 LYS HA H 3.808 0.000 . 197 26 29 LYS HB2 H 1.124 0.003 . 198 26 29 LYS HB3 H 1.029 0.003 . 199 26 29 LYS HG2 H 0.776 0.002 . 200 26 29 LYS HG3 H -0.412 0.002 . 201 26 29 LYS HD2 H 0.491 0.003 . 202 26 29 LYS HD3 H 0.141 0.002 . 203 26 29 LYS HE2 H 1.849 0.000 . 204 26 29 LYS HE3 H 1.751 0.000 . 205 26 29 LYS CA C 56.888 0.159 . 206 26 29 LYS CB C 32.567 0.000 . 207 26 29 LYS N N 120.912 0.000 . 208 27 30 HIS H H 8.370 0.002 . 209 27 30 HIS HA H 4.858 0.005 . 210 27 30 HIS HB2 H 3.104 0.007 . 211 27 30 HIS HB3 H 2.898 0.003 . 212 27 30 HIS HD2 H 7.031 0.000 . 213 27 30 HIS HE1 H 8.139 0.000 . 214 27 30 HIS CA C 52.914 0.000 . 215 27 30 HIS CB C 29.387 0.000 . 216 27 30 HIS N N 114.817 0.000 . 217 28 31 PRO HA H 4.142 0.005 . 218 28 31 PRO HB2 H 1.554 0.000 . 219 28 31 PRO HG2 H 1.183 0.000 . 220 28 31 PRO HG3 H 0.861 0.000 . 221 28 31 PRO HD2 H 3.188 0.001 . 222 28 31 PRO HD3 H 3.124 0.001 . 223 28 31 PRO CA C 63.000 0.000 . 224 28 31 PRO CB C 31.430 0.000 . 225 29 32 ASP H H 8.072 0.001 . 226 29 32 ASP HA H 4.672 0.000 . 227 29 32 ASP HB2 H 3.053 0.006 . 228 29 32 ASP HB3 H 2.736 0.003 . 229 29 32 ASP CA C 52.453 0.000 . 230 29 32 ASP CB C 39.229 0.000 . 231 29 32 ASP N N 121.534 0.000 . 232 30 33 PRO HB2 H 2.185 0.000 . 233 30 33 PRO HD2 H 3.885 0.006 . 234 30 33 PRO HD3 H 3.814 0.003 . 235 30 33 PRO CA C 66.506 0.000 . 236 30 33 PRO CB C 32.010 0.000 . 237 31 34 THR H H 8.020 0.000 . 238 31 34 THR HA H 4.198 0.001 . 239 31 34 THR HB H 3.973 0.005 . 240 31 34 THR HG2 H 1.226 0.010 . 241 31 34 THR CA C 66.466 0.119 . 242 31 34 THR CB C 68.294 0.040 . 243 31 34 THR N N 113.626 0.000 . 244 32 35 THR H H 8.176 0.004 . 245 32 35 THR HA H 3.855 0.000 . 246 32 35 THR HB H 3.999 0.002 . 247 32 35 THR HG2 H 1.173 0.001 . 248 32 35 THR CA C 66.508 0.208 . 249 32 35 THR CB C 67.556 0.142 . 250 32 35 THR N N 121.085 0.000 . 251 33 36 LEU H H 8.814 0.001 . 252 33 36 LEU HA H 3.665 0.002 . 253 33 36 LEU HB2 H 1.632 0.004 . 254 33 36 LEU HG H 1.488 0.004 . 255 33 36 LEU HD1 H 0.724 0.004 . 256 33 36 LEU HD2 H 0.698 0.005 . 257 33 36 LEU CA C 58.912 0.037 . 258 33 36 LEU CB C 41.502 0.083 . 259 33 36 LEU N N 122.131 0.000 . 260 34 37 CYS H H 7.720 0.000 . 261 34 37 CYS HA H 3.997 0.001 . 262 34 37 CYS HB2 H 3.098 0.006 . 263 34 37 CYS HB3 H 3.009 0.002 . 264 34 37 CYS CA C 63.374 0.022 . 265 34 37 CYS CB C 26.355 0.042 . 266 34 37 CYS N N 116.331 0.000 . 267 35 38 LEU H H 7.601 0.013 . 268 35 38 LEU HA H 4.170 0.007 . 269 35 38 LEU HB2 H 2.035 0.004 . 270 35 38 LEU HB3 H 1.681 0.005 . 271 35 38 LEU HG H 1.831 0.004 . 272 35 38 LEU HD1 H 0.925 0.001 . 273 35 38 LEU HD2 H 0.887 0.002 . 274 35 38 LEU CA C 58.118 0.002 . 275 35 38 LEU CB C 41.373 0.063 . 276 35 38 LEU N N 121.724 0.000 . 277 36 39 ILE H H 8.392 0.001 . 278 36 39 ILE HA H 3.599 0.002 . 279 36 39 ILE HB H 1.742 0.004 . 280 36 39 ILE HG12 H 1.893 0.004 . 281 36 39 ILE HG13 H 0.861 0.006 . 282 36 39 ILE HG2 H 0.931 0.001 . 283 36 39 ILE HD1 H 0.671 0.001 . 284 36 39 ILE CA C 65.286 0.007 . 285 36 39 ILE CB C 38.113 0.055 . 286 36 39 ILE N N 122.098 0.000 . 287 37 40 ALA H H 8.516 0.001 . 288 37 40 ALA HA H 3.909 0.002 . 289 37 40 ALA HB H 1.355 0.007 . 290 37 40 ALA CA C 55.607 0.059 . 291 37 40 ALA CB C 17.653 0.109 . 292 37 40 ALA N N 121.724 0.000 . 293 38 41 ALA H H 7.620 0.000 . 294 38 41 ALA HA H 4.198 0.001 . 295 38 41 ALA HB H 1.549 0.003 . 296 38 41 ALA CA C 54.448 0.123 . 297 38 41 ALA CB C 17.844 0.018 . 298 38 41 ALA N N 118.062 0.000 . 299 39 42 GLU H H 8.041 0.003 . 300 39 42 GLU HA H 3.977 0.002 . 301 39 42 GLU HB2 H 2.190 0.007 . 302 39 42 GLU HB3 H 2.107 0.003 . 303 39 42 GLU HG2 H 2.412 0.003 . 304 39 42 GLU CA C 59.008 0.106 . 305 39 42 GLU CB C 29.467 0.000 . 306 39 42 GLU N N 120.116 0.000 . 307 40 43 ALA H H 8.421 0.002 . 308 40 43 ALA HA H 4.231 0.000 . 309 40 43 ALA HB H 1.248 0.007 . 310 40 43 ALA CA C 52.393 0.124 . 311 40 43 ALA CB C 18.891 0.005 . 312 40 43 ALA N N 117.315 0.000 . 313 41 44 GLY H H 8.047 0.002 . 314 41 44 GLY HA2 H 3.887 0.000 . 315 41 44 GLY HA3 H 4.023 0.001 . 316 41 44 GLY CA C 46.322 0.005 . 317 41 44 GLY N N 108.389 0.000 . 318 42 45 LEU H H 8.110 0.002 . 319 42 45 LEU HA H 4.830 0.004 . 320 42 45 LEU HB2 H 1.613 0.003 . 321 42 45 LEU HB3 H 1.414 0.010 . 322 42 45 LEU HG H 1.441 0.005 . 323 42 45 LEU HD1 H 0.790 0.005 . 324 42 45 LEU HD2 H 0.655 0.004 . 325 42 45 LEU CA C 52.476 0.117 . 326 42 45 LEU CB C 46.953 0.159 . 327 42 45 LEU N N 120.116 0.000 . 328 43 46 THR H H 8.476 0.000 . 329 43 46 THR HA H 4.522 0.007 . 330 43 46 THR HB H 4.833 0.002 . 331 43 46 THR HG1 H 5.839 0.005 . 332 43 46 THR HG2 H 1.350 0.005 . 333 43 46 THR CA C 60.783 0.000 . 334 43 46 THR CB C 71.036 0.000 . 335 43 46 THR N N 108.926 0.000 . 336 44 47 GLU H H 9.576 0.016 . 337 44 47 GLU HA H 3.682 0.004 . 338 44 47 GLU HB2 H 2.149 0.010 . 339 44 47 GLU HB3 H 2.076 0.008 . 340 44 47 GLU HG2 H 2.294 0.012 . 341 44 47 GLU CA C 60.942 0.000 . 342 44 47 GLU CB C 28.910 0.080 . 343 44 47 GLU N N 125.411 0.000 . 344 45 48 GLU H H 8.824 0.003 . 345 45 48 GLU HA H 4.121 0.000 . 346 45 48 GLU HB2 H 2.352 0.004 . 347 45 48 GLU HB3 H 2.260 0.003 . 348 45 48 GLU CA C 60.028 0.040 . 349 45 48 GLU CB C 29.268 0.119 . 350 45 48 GLU N N 119.422 0.000 . 351 46 49 GLN H H 8.053 0.000 . 352 46 49 GLN HB2 H 1.959 0.004 . 353 46 49 GLN HG2 H 2.518 0.003 . 354 46 49 GLN HG3 H 2.370 0.002 . 355 46 49 GLN HE21 H 7.592 0.001 . 356 46 49 GLN HE22 H 6.941 0.001 . 357 46 49 GLN CA C 58.954 0.080 . 358 46 49 GLN CB C 30.142 0.039 . 359 46 49 GLN N N 118.255 0.000 . 360 47 50 THR H H 8.149 0.002 . 361 47 50 THR HA H 3.856 0.001 . 362 47 50 THR HB H 4.262 0.000 . 363 47 50 THR HG2 H 1.304 0.002 . 364 47 50 THR CA C 67.969 0.206 . 365 47 50 THR CB C 68.016 0.000 . 366 47 50 THR N N 118.698 0.000 . 367 48 51 GLN H H 9.086 0.001 . 368 48 51 GLN HA H 4.132 0.003 . 369 48 51 GLN HB2 H 2.306 0.001 . 370 48 51 GLN HB3 H 2.226 0.001 . 371 48 51 GLN HG2 H 2.536 0.007 . 372 48 51 GLN HG3 H 2.411 0.002 . 373 48 51 GLN HE21 H 7.444 0.001 . 374 48 51 GLN HE22 H 6.885 0.000 . 375 48 51 GLN CA C 59.579 0.068 . 376 48 51 GLN CB C 28.504 0.009 . 377 48 51 GLN N N 122.416 0.000 . 378 49 52 LYS H H 8.162 0.004 . 379 49 52 LYS HA H 4.033 0.004 . 380 49 52 LYS HB2 H 2.028 0.002 . 381 49 52 LYS HB3 H 1.981 0.004 . 382 49 52 LYS HG2 H 1.464 0.003 . 383 49 52 LYS HD2 H 1.729 0.002 . 384 49 52 LYS HZ H 3.001 0.003 . 385 49 52 LYS CA C 59.869 0.039 . 386 49 52 LYS CB C 32.374 0.113 . 387 49 52 LYS N N 119.523 0.000 . 388 50 53 TRP H H 8.095 0.002 . 389 50 53 TRP HA H 4.063 0.002 . 390 50 53 TRP HB2 H 3.483 0.003 . 391 50 53 TRP HB3 H 3.228 0.007 . 392 50 53 TRP HD1 H 7.159 0.005 . 393 50 53 TRP HE1 H 10.004 0.000 . 394 50 53 TRP HE3 H 5.650 0.006 . 395 50 53 TRP HZ2 H 7.350 0.002 . 396 50 53 TRP HZ3 H 6.659 0.004 . 397 50 53 TRP HH2 H 6.641 0.004 . 398 50 53 TRP CA C 62.630 0.019 . 399 50 53 TRP CB C 28.831 0.079 . 400 50 53 TRP N N 120.463 0.000 . 401 50 53 TRP NE1 N 128.753 0.000 . 402 51 54 PHE H H 8.942 0.003 . 403 51 54 PHE HA H 3.831 0.002 . 404 51 54 PHE HB2 H 3.377 0.004 . 405 51 54 PHE HB3 H 3.304 0.004 . 406 51 54 PHE HD1 H 7.791 0.004 . 407 51 54 PHE HE1 H 7.533 0.004 . 408 51 54 PHE HZ H 7.298 0.004 . 409 51 54 PHE CA C 63.651 0.073 . 410 51 54 PHE CB C 38.687 0.080 . 411 51 54 PHE N N 118.814 0.000 . 412 52 55 LYS H H 8.363 0.002 . 413 52 55 LYS HA H 4.128 0.004 . 414 52 55 LYS HB2 H 2.002 0.001 . 415 52 55 LYS HG2 H 1.475 0.000 . 416 52 55 LYS HD2 H 1.707 0.028 . 417 52 55 LYS HZ H 3.001 0.001 . 418 52 55 LYS CA C 60.112 0.044 . 419 52 55 LYS CB C 32.448 0.039 . 420 52 55 LYS N N 120.391 0.000 . 421 53 56 GLN H H 7.663 0.003 . 422 53 56 GLN HA H 4.029 0.003 . 423 53 56 GLN HB2 H 2.044 0.003 . 424 53 56 GLN HB3 H 1.886 0.004 . 425 53 56 GLN HG2 H 2.374 0.006 . 426 53 56 GLN HG3 H 2.210 0.001 . 427 53 56 GLN HE21 H 7.322 0.000 . 428 53 56 GLN HE22 H 6.733 0.002 . 429 53 56 GLN CA C 58.319 0.000 . 430 53 56 GLN CB C 27.559 0.000 . 431 53 56 GLN N N 119.711 0.000 . 432 54 57 ARG H H 8.355 0.003 . 433 54 57 ARG HA H 3.518 0.003 . 434 54 57 ARG HB2 H 0.611 0.006 . 435 54 57 ARG HG2 H -0.094 0.006 . 436 54 57 ARG HG3 H -0.496 0.009 . 437 54 57 ARG HD2 H 2.639 0.006 . 438 54 57 ARG HD3 H 2.124 0.001 . 439 54 57 ARG HE H 9.763 0.004 . 440 54 57 ARG CA C 56.411 0.000 . 441 54 57 ARG CB C 28.126 0.026 . 442 54 57 ARG N N 122.301 0.000 . 443 55 58 LEU H H 8.265 0.003 . 444 55 58 LEU HA H 4.410 0.004 . 445 55 58 LEU HB2 H 2.027 0.001 . 446 55 58 LEU HB3 H 1.931 0.001 . 447 55 58 LEU HG H 1.863 0.002 . 448 55 58 LEU HD1 H 1.137 0.003 . 449 55 58 LEU HD2 H 1.069 0.005 . 450 55 58 LEU CA C 57.565 0.120 . 451 55 58 LEU CB C 42.201 0.017 . 452 55 58 LEU N N 120.058 0.000 . 453 56 59 ALA H H 7.467 0.000 . 454 56 59 ALA HA H 4.175 0.001 . 455 56 59 ALA HB H 1.528 0.008 . 456 56 59 ALA CA C 55.149 0.149 . 457 56 59 ALA CB C 17.584 0.040 . 458 56 59 ALA N N 121.447 0.000 . 459 57 60 GLU H H 7.888 0.000 . 460 57 60 GLU HA H 4.029 0.002 . 461 57 60 GLU HB2 H 2.062 0.003 . 462 57 60 GLU HB3 H 1.995 0.004 . 463 57 60 GLU HG2 H 2.310 0.004 . 464 57 60 GLU HG3 H 2.211 0.007 . 465 57 60 GLU CA C 58.658 0.058 . 466 57 60 GLU CB C 29.251 0.057 . 467 57 60 GLU N N 118.915 0.000 . 468 58 61 TRP H H 8.611 0.000 . 469 58 61 TRP HA H 4.450 0.008 . 470 58 61 TRP HB2 H 3.835 0.006 . 471 58 61 TRP HB3 H 3.464 0.003 . 472 58 61 TRP HD1 H 7.458 0.002 . 473 58 61 TRP HE1 H 10.271 0.003 . 474 58 61 TRP HE3 H 7.660 0.002 . 475 58 61 TRP HZ2 H 7.453 0.000 . 476 58 61 TRP HZ3 H 7.097 0.001 . 477 58 61 TRP HH2 H 7.200 0.005 . 478 58 61 TRP CA C 61.033 0.011 . 479 58 61 TRP CB C 29.262 0.193 . 480 58 61 TRP N N 122.821 0.000 . 481 59 62 ARG H H 8.801 0.000 . 482 59 62 ARG HA H 3.541 0.005 . 483 59 62 ARG HB2 H 2.156 0.001 . 484 59 62 ARG HB3 H 1.944 0.000 . 485 59 62 ARG HG2 H 1.828 0.002 . 486 59 62 ARG HG3 H 1.712 0.000 . 487 59 62 ARG HD2 H 3.282 0.001 . 488 59 62 ARG CA C 59.472 0.040 . 489 59 62 ARG CB C 30.007 0.096 . 490 59 62 ARG N N 118.279 0.000 . 491 60 63 ARG H H 7.656 0.004 . 492 60 63 ARG HA H 4.109 0.002 . 493 60 63 ARG HB2 H 1.747 0.012 . 494 60 63 ARG HB3 H 1.587 0.006 . 495 60 63 ARG HG2 H 1.908 0.012 . 496 60 63 ARG HD2 H 3.195 0.006 . 497 60 63 ARG HE H 7.422 0.001 . 498 60 63 ARG CA C 58.646 0.048 . 499 60 63 ARG CB C 30.014 0.000 . 500 60 63 ARG N N 117.989 0.000 . 501 61 64 SER H H 8.107 0.002 . 502 61 64 SER HA H 4.230 0.000 . 503 61 64 SER HB2 H 3.930 0.010 . 504 61 64 SER CA C 60.208 0.150 . 505 61 64 SER CB C 63.205 0.017 . 506 61 64 SER N N 115.833 0.000 . 507 62 65 GLU H H 7.823 0.003 . 508 62 65 GLU HA H 4.020 0.003 . 509 62 65 GLU HB2 H 1.414 0.006 . 510 62 65 GLU HB3 H 1.396 0.002 . 511 62 65 GLU HG2 H 1.845 0.007 . 512 62 65 GLU HG3 H 1.648 0.010 . 513 62 65 GLU CA C 56.538 0.128 . 514 62 65 GLU CB C 30.074 0.051 . 515 62 65 GLU N N 120.521 0.000 . 516 63 66 GLY H H 7.811 0.000 . 517 63 66 GLY HA2 H 3.769 0.000 . 518 63 66 GLY CA C 45.364 0.080 . 519 63 66 GLY N N 107.940 0.000 . 520 64 67 LEU H H 7.919 0.002 . 521 64 67 LEU HA H 4.569 0.004 . 522 64 67 LEU HB2 H 1.494 0.004 . 523 64 67 LEU HD1 H 0.875 0.005 . 524 64 67 LEU HD2 H 0.835 0.006 . 525 64 67 LEU CA C 52.835 0.000 . 526 64 67 LEU CB C 41.628 0.000 . 527 64 67 LEU N N 121.953 0.000 . 528 65 68 PRO HA H 4.438 0.000 . 529 65 68 PRO HB2 H 2.340 0.000 . 530 65 68 PRO HB3 H 1.946 0.000 . 531 65 68 PRO HG2 H 2.037 0.000 . 532 65 68 PRO HD2 H 3.842 0.003 . 533 65 68 PRO HD3 H 3.594 0.006 . 534 65 68 PRO CA C 62.840 0.000 . 535 65 68 PRO CB C 31.961 0.000 . 536 66 69 SER H H 8.443 0.000 . 537 66 69 SER HA H 4.300 0.000 . 538 66 69 SER HB2 H 3.900 0.011 . 539 66 69 SER HB3 H 3.851 0.009 . 540 66 69 SER CA C 58.876 0.000 . 541 66 69 SER CB C 63.675 0.000 . 542 66 69 SER N N 116.013 0.000 . 543 67 70 GLU H H 8.550 0.002 . 544 67 70 GLU HA H 4.326 0.011 . 545 67 70 GLU HB2 H 2.082 0.003 . 546 67 70 GLU HB3 H 1.963 0.005 . 547 67 70 GLU HG2 H 2.261 0.005 . 548 67 70 GLU CA C 56.549 0.043 . 549 67 70 GLU CB C 30.172 0.069 . 550 67 70 GLU N N 122.329 0.000 . 551 68 71 CYS H H 8.381 0.001 . 552 68 71 CYS HA H 4.481 0.000 . 553 68 71 CYS HB2 H 2.947 0.000 . 554 68 71 CYS HB3 H 2.882 0.000 . 555 68 71 CYS CA C 58.557 0.132 . 556 68 71 CYS CB C 27.877 0.000 . 557 68 71 CYS N N 120.302 0.000 . 558 69 72 ARG H H 8.438 0.000 . 559 69 72 ARG HA H 4.390 0.002 . 560 69 72 ARG HB2 H 1.890 0.004 . 561 69 72 ARG HB3 H 1.777 0.009 . 562 69 72 ARG HG2 H 1.637 0.004 . 563 69 72 ARG HD2 H 3.187 0.006 . 564 69 72 ARG HE H 7.236 0.001 . 565 69 72 ARG CA C 55.959 0.024 . 566 69 72 ARG CB C 30.835 0.017 . 567 69 72 ARG N N 123.834 0.000 . 568 70 73 SER H H 8.448 0.001 . 569 70 73 SER CA C 58.220 0.060 . 570 70 73 SER CB C 63.803 0.000 . 571 70 73 SER N N 117.255 0.000 . 572 71 74 VAL H H 8.238 0.001 . 573 71 74 VAL HA H 4.235 0.001 . 574 71 74 VAL HB H 2.136 0.001 . 575 71 74 VAL HG1 H 0.954 0.007 . 576 71 74 VAL HG2 H 0.954 0.007 . 577 71 74 VAL CA C 62.179 0.035 . 578 71 74 VAL CB C 32.646 0.080 . 579 71 74 VAL N N 121.317 0.000 . 580 72 75 THR H H 8.173 0.000 . 581 72 75 THR HA H 4.401 0.001 . 582 72 75 THR HB H 4.293 0.008 . 583 72 75 THR HG2 H 1.173 0.005 . 584 72 75 THR CA C 61.264 0.046 . 585 72 75 THR CB C 69.852 0.082 . 586 72 75 THR N N 116.114 0.000 . 587 73 76 ASP H H 7.908 0.003 . 588 73 76 ASP HA H 4.390 0.009 . 589 73 76 ASP HB2 H 2.683 0.010 . 590 73 76 ASP HB3 H 2.562 0.008 . 591 73 76 ASP CA C 55.895 0.000 . 592 73 76 ASP CB C 42.283 0.000 . 593 73 76 ASP N N 127.616 0.000 . stop_ save_