data_5036 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure and Backbone Dynamics of the DNA-Binding Domain of Mouse Sox-5 ; _BMRB_accession_number 5036 _BMRB_flat_file_name bmr5036.str _Entry_type original _Submission_date 2001-03-14 _Accession_date 2001-05-29 _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 Cary P. D. . 2 Read C. M. . 3 Davis B. . . 4 Driscoll P. C. . 5 Crane-Robinson C. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 420 "15N chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2001-07-05 original author . stop_ _Original_release_date 2001-07-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure and Backbone Dynamics of the DNA-Binding Domain of Mouse Sox-5 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 11266597 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cary P. D. . 2 Read C. M. . 3 Davis B. . . 4 Driscoll P. C. . 5 Crane-Robinson C. . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 10 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 83 _Page_last 98 _Year 2001 _Details . loop_ _Keyword 'HMG box' 'DNA bending' 'DNA recognition' chromatin NMR 'DNA binding protein' 'DNA sequence specific' 'testis determining' stop_ save_ ################################## # Molecular system description # ################################## save_system_SOX-5 _Saveframe_category molecular_system _Mol_system_name 'TRANSCRIPTION FACTOR SOX-5' _Abbreviation_common SOX-5 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'TRANSCRIPTION FACTOR SOX-5' $SOX-5 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SOX-5 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'TRANSCRIPTION FACTOR SOX-5' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 81 _Mol_residue_sequence ; GSPHIKRPMNAFMVWAKDER RKILQAFPDMHNSNISKILG SRWKAMTNLEKQPYYEEQAR LSKQHLEKYPDYKYKPRPKR T ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 0 SER 3 1 PRO 4 2 HIS 5 3 ILE 6 4 LYS 7 5 ARG 8 6 PRO 9 7 MET 10 8 ASN 11 9 ALA 12 10 PHE 13 11 MET 14 12 VAL 15 13 TRP 16 14 ALA 17 15 LYS 18 16 ASP 19 17 GLU 20 18 ARG 21 19 ARG 22 20 LYS 23 21 ILE 24 22 LEU 25 23 GLN 26 24 ALA 27 25 PHE 28 26 PRO 29 27 ASP 30 28 MET 31 29 HIS 32 30 ASN 33 31 SER 34 32 ASN 35 33 ILE 36 34 SER 37 35 LYS 38 36 ILE 39 37 LEU 40 38 GLY 41 39 SER 42 40 ARG 43 41 TRP 44 42 LYS 45 43 ALA 46 44 MET 47 45 THR 48 46 ASN 49 47 LEU 50 48 GLU 51 49 LYS 52 50 GLN 53 51 PRO 54 52 TYR 55 53 TYR 56 54 GLU 57 55 GLU 58 56 GLN 59 57 ALA 60 58 ARG 61 59 LEU 62 60 SER 63 61 LYS 64 62 GLN 65 63 HIS 66 64 LEU 67 65 GLU 68 66 LYS 69 67 TYR 70 68 PRO 71 69 ASP 72 70 TYR 73 71 LYS 74 72 TYR 75 73 LYS 76 74 PRO 77 75 ARG 78 76 PRO 79 77 LYS 80 78 ARG 81 79 THR 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 1I11 "Solution Structure Of The Dna Binding Domain, Sox-5 Hmg Box From Mouse" 100.00 81 100.00 100.00 2.64e-52 DBJ BAA32567 "SOX5 [Mus musculus]" 97.53 763 100.00 100.00 2.96e-48 DBJ BAB85048 "unnamed protein product [Homo sapiens]" 97.53 763 100.00 100.00 3.40e-48 DBJ BAC05353 "unnamed protein product [Homo sapiens]" 97.53 377 100.00 100.00 1.96e-49 DBJ BAC16233 "L-SOX5 transcript B [Homo sapiens]" 97.53 750 100.00 100.00 2.99e-48 DBJ BAC16234 "L-SOX5 transcript A [Homo sapiens]" 97.53 763 100.00 100.00 3.27e-48 EMBL CAA09269 "L-Sox5 protein [Mus musculus]" 97.53 679 100.00 100.00 2.24e-48 EMBL CAA46604 "XSOX-5 [Xenopus laevis]" 66.67 54 98.15 100.00 8.94e-30 EMBL CAA46608 "SOX-5 [Mus musculus]" 97.53 392 100.00 100.00 1.33e-49 EMBL CAA46609 "SOX-5 [Mus musculus]" 66.67 54 100.00 100.00 3.06e-30 EMBL CAA46613 "SOX-5 [Homo sapiens]" 66.67 54 100.00 100.00 3.06e-30 GB AAB49537 "Sry-related HMG box gene [Homo sapiens]" 97.53 347 100.00 100.00 9.52e-50 GB AAH29220 "SOX5 protein, partial [Homo sapiens]" 97.53 376 100.00 100.00 1.76e-49 GB AAH35227 "SOX5 protein, partial [Homo sapiens]" 97.53 376 100.00 100.00 1.76e-49 GB AAH47665 "SOX5 protein, partial [Homo sapiens]" 97.53 376 100.00 100.00 1.76e-49 GB AAH60773 "SOX5 protein [Homo sapiens]" 97.53 642 100.00 100.00 2.58e-48 REF NP_001004385 "transcription factor SOX-5 [Gallus gallus]" 97.53 737 100.00 100.00 2.01e-48 REF NP_001028757 "transcription factor SOX-5 [Danio rerio]" 97.53 759 97.47 100.00 3.55e-47 REF NP_001076940 "transcription factor SOX-5 [Bos taurus]" 97.53 728 100.00 100.00 2.74e-48 REF NP_001107031 "transcription factor SOX-5 isoform b [Mus musculus]" 97.53 715 100.00 100.00 2.67e-48 REF NP_001116382 "SOX5 longer form [Oryzias latipes]" 97.53 685 100.00 100.00 6.00e-48 SP B3DM43 "RecName: Full=Transcription factor Sox-5; AltName: Full=SRY (sex determining region Y)-box 5 [Xenopus (Silurana) tropicalis]" 97.53 753 100.00 100.00 5.02e-48 SP P35710 "RecName: Full=Transcription factor SOX-5 [Mus musculus]" 97.53 763 100.00 100.00 2.96e-48 SP P35711 "RecName: Full=Transcription factor SOX-5 [Homo sapiens]" 97.53 763 100.00 100.00 3.27e-48 SP P40647 "RecName: Full=Transcription factor Sox-5; Short=xSox-5; AltName: Full=SRY (sex determining region Y)-box 5 [Xenopus laevis]" 97.53 757 98.73 100.00 9.68e-48 TPG DAA29417 "TPA: SRY (sex determining region Y)-box 5 [Bos taurus]" 97.53 728 100.00 100.00 2.74e-48 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SOX-5 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 $SOX-5 'recombinant technology' 'E. Coli' Escherichia coli . . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $SOX-5 . mM 2 3 [U-15N] 'potassium phosphate buffer' 75 mM . . . DTT 0.5 mM . . . H2O 90 % . . . D2O 10 % . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SOX-5 3 mM . 'potassium phosphate buffer' 75 mM . DTT 0.5 mM . D2O 100 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SOX-5 1 mM [U-15N] 'potassium phosphate buffer' 75 mM . DTT 0.5 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SOX-5 3 mM . 'potassium phosphate buffer' 75 mM . DTT 0.5 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.851 loop_ _Task refinement stop_ _Details BRUNGER save_ save_FELIX _Saveframe_category software _Name FELIX _Version 2.30 loop_ _Task 'data analysis' stop_ _Details 'Molecular Simulations' save_ save_nmrview _Saveframe_category software _Name nmrview _Version 3 loop_ _Task 'data analysis' stop_ _Details 'JOHNSON, BRUCE A.' save_ save_InsightII _Saveframe_category software _Name InsightII _Version 97.0 loop_ _Task 'data analysis' stop_ _Details 'Molecular Simulations' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer VARIAN _Model UNITYplus _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H NOESY' _Sample_label . save_ save_2D_15N-1H_HMQC-J_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-1H HMQC-J' _Sample_label . save_ save_3D_15N-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-1H NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-1H HMQC-J' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.20 . n/a temperature 298.00 . K 'ionic strength' 75 . mM pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref_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 . H 1 . ppm . . . . . . . N 15 . ppm . . . . . . 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_ref_1 _Mol_system_component_name 'TRANSCRIPTION FACTOR SOX-5' _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 . 3 PRO HA H 4.35 . . 2 . 3 PRO HB2 H 1.75 . . 3 . 3 PRO HB3 H 2.18 . . 4 . 3 PRO HG2 H 1.84 . . 5 . 3 PRO HG3 H 1.93 . . 6 . 3 PRO HD2 H 3.63 . . 7 . 3 PRO HD3 H 3.73 . . 8 . 4 HIS HB2 H 3.01 . . 9 . 4 HIS HB3 H 3.07 . . 10 . 4 HIS HA H 4.57 . . 11 . 4 HIS HD2 H 7.05 . . 12 . 4 HIS HE1 H 8.11 . . 13 . 4 HIS H H 8.38 . . 14 . 4 HIS N N 120.43 . . 15 . 5 ILE HG12 H 1.03 . . 16 . 5 ILE HG13 H 1.30 . . 17 . 5 ILE HB H 1.70 . . 18 . 5 ILE HA H 4.03 . . 19 . 5 ILE H H 8.00 . . 20 . 5 ILE N N 123.76 . . 21 . 5 ILE HG2 H 0.74 . . 22 . 5 ILE HD1 H 0.74 . . 23 . 6 LYS HB2 H 1.63 . . 24 . 6 LYS HB3 H 1.69 . . 25 . 6 LYS HG2 H 1.31 . . 26 . 6 LYS HG3 H 1.37 . . 27 . 6 LYS H H 8.35 . . 28 . 6 LYS HA H 4.22 . . 29 . 6 LYS N N 127.13 . . 30 . 7 ARG HB2 H 1.73 . . 31 . 7 ARG HG3 H 1.62 . . 32 . 7 ARG H H 8.27 . . 33 . 7 ARG N N 124.10 . . 34 . 7 ARG HA H 4.43 . . 35 . 8 PRO HB2 H 1.80 . . 36 . 8 PRO HB3 H 2.09 . . 37 . 8 PRO HD2 H 3.32 . . 38 . 8 PRO HD3 H 3.45 . . 39 . 8 PRO HG3 H 1.94 . . 40 . 8 PRO HA H 4.33 . . 41 . 9 MET HB2 H 1.91 . . 42 . 9 MET HB3 H 2.01 . . 43 . 9 MET HG2 H 2.48 . . 44 . 9 MET HG3 H 2.58 . . 45 . 9 MET H H 8.22 . . 46 . 9 MET N N 121.08 . . 47 . 9 MET HA H 4.39 . . 48 . 9 MET HE H 2.07 . . 49 . 10 ASN HB2 H 2.88 . . 50 . 10 ASN HB3 H 3.13 . . 51 . 10 ASN HD21 H 6.84 . . 52 . 10 ASN HD22 H 7.52 . . 53 . 10 ASN H H 7.56 . . 54 . 10 ASN N N 119.27 . . 55 . 10 ASN ND2 N 113.67 . . 56 . 10 ASN HA H 4.43 . . 57 . 11 ALA H H 8.36 . . 58 . 11 ALA N N 122.18 . . 59 . 11 ALA HB H 1.07 . . 60 . 11 ALA HA H 3.78 . . 61 . 12 PHE HA H 2.50 . . 62 . 12 PHE HB2 H 2.00 . . 63 . 12 PHE HB3 H 2.37 . . 64 . 12 PHE HD1 H 6.17 . . 65 . 12 PHE HE1 H 7.13 . . 66 . 12 PHE HZ H 7.13 . . 67 . 12 PHE H H 7.78 . . 68 . 12 PHE N N 117.64 . . 69 . 13 MET HA H 3.66 . . 70 . 13 MET HB2 H 2.05 . . 71 . 13 MET HB3 H 2.09 . . 72 . 13 MET HG2 H 2.61 . . 73 . 13 MET HG3 H 2.83 . . 74 . 13 MET H H 7.92 . . 75 . 13 MET N N 117.28 . . 76 . 13 MET HE H 2.04 . . 77 . 14 VAL HA H 3.48 . . 78 . 14 VAL HB H 2.33 . . 79 . 14 VAL H H 7.89 . . 80 . 14 VAL N N 120.85 . . 81 . 14 VAL HG1 H 1.00 . . 82 . 14 VAL HG2 H 1.14 . . 83 . 15 TRP HA H 3.70 . . 84 . 15 TRP HB2 H 2.65 . . 85 . 15 TRP HB3 H 2.70 . . 86 . 15 TRP HD1 H 6.74 . . 87 . 15 TRP HE1 H 9.98 . . 88 . 15 TRP HH2 H 7.43 . . 89 . 15 TRP HE3 H 6.91 . . 90 . 15 TRP HZ2 H 7.18 . . 91 . 15 TRP HZ3 H 6.94 . . 92 . 15 TRP H H 7.60 . . 93 . 15 TRP N N 122.53 . . 94 . 15 TRP NE1 N 131.28 . . 95 . 16 ALA HA H 2.67 . . 96 . 16 ALA H H 9.08 . . 97 . 16 ALA N N 121.45 . . 98 . 16 ALA HB H 0.67 . . 99 . 17 LYS HB2 H 1.75 . . 100 . 17 LYS HB3 H 1.82 . . 101 . 17 LYS HG2 H 1.33 . . 102 . 17 LYS HG3 H 1.40 . . 103 . 17 LYS HA H 3.72 . . 104 . 17 LYS HD2 H 1.57 . . 105 . 17 LYS H H 7.32 . . 106 . 17 LYS N N 118.14 . . 107 . 18 ASP HB2 H 2.54 . . 108 . 18 ASP HB3 H 2.62 . . 109 . 18 ASP HA H 4.54 . . 110 . 18 ASP H H 6.85 . . 111 . 18 ASP N N 117.87 . . 112 . 19 GLU HB2 H 0.48 . . 113 . 19 GLU HB3 H 0.54 . . 114 . 19 GLU HG2 H 1.64 . . 115 . 19 GLU HG3 H 1.75 . . 116 . 19 GLU HA H 3.61 . . 117 . 19 GLU H H 7.61 . . 118 . 19 GLU N N 123.63 . . 119 . 20 ARG HB2 H 1.63 . . 120 . 20 ARG HB3 H 1.67 . . 121 . 20 ARG HG2 H 1.38 . . 122 . 20 ARG HG3 H 1.47 . . 123 . 20 ARG HD2 H 3.00 . . 124 . 20 ARG HD3 H 3.11 . . 125 . 20 ARG HA H 3.54 . . 126 . 20 ARG HE H 7.29 . . 127 . 20 ARG H H 8.56 . . 128 . 20 ARG N N 118.69 . . 129 . 20 ARG NE N 123.94 . . 130 . 21 ARG HB2 H 1.84 . . 131 . 21 ARG HB3 H 1.92 . . 132 . 21 ARG HG2 H 1.49 . . 133 . 21 ARG HG3 H 1.71 . . 134 . 21 ARG HA H 3.86 . . 135 . 21 ARG HD2 H 3.14 . . 136 . 21 ARG HE H 7.22 . . 137 . 21 ARG H H 6.64 . . 138 . 21 ARG N N 116.62 . . 139 . 21 ARG NE N 123.60 . . 140 . 22 LYS HB2 H 1.76 . . 141 . 22 LYS HB3 H 1.81 . . 142 . 22 LYS HG2 H 1.29 . . 143 . 22 LYS HG3 H 1.47 . . 144 . 22 LYS HE2 H 2.76 . . 145 . 22 LYS HE3 H 2.81 . . 146 . 22 LYS HA H 3.89 . . 147 . 22 LYS HD2 H 1.59 . . 148 . 22 LYS H H 7.31 . . 149 . 22 LYS N N 119.53 . . 150 . 23 ILE HG12 H 1.02 . . 151 . 23 ILE HG13 H 1.80 . . 152 . 23 ILE HA H 3.73 . . 153 . 23 ILE HB H 1.80 . . 154 . 23 ILE H H 8.08 . . 155 . 23 ILE N N 122.50 . . 156 . 23 ILE HG2 H 1.00 . . 157 . 23 ILE HD1 H 0.74 . . 158 . 24 LEU HB2 H 1.49 . . 159 . 24 LEU HB3 H 1.70 . . 160 . 24 LEU HA H 4.07 . . 161 . 24 LEU HG H 1.00 . . 162 . 24 LEU H H 8.03 . . 163 . 24 LEU N N 119.48 . . 164 . 24 LEU HD1 H 0.81 . . 165 . 24 LEU HD2 H 0.91 . . 166 . 25 GLN HB2 H 1.96 . . 167 . 25 GLN HB3 H 2.06 . . 168 . 25 GLN HG2 H 2.27 . . 169 . 25 GLN HG3 H 2.42 . . 170 . 25 GLN HE21 H 6.72 . . 171 . 25 GLN HE22 H 7.35 . . 172 . 25 GLN HA H 3.91 . . 173 . 25 GLN H H 7.55 . . 174 . 25 GLN N N 117.35 . . 175 . 25 GLN NE2 N 112.18 . . 176 . 26 ALA HA H 3.94 . . 177 . 26 ALA H H 7.04 . . 178 . 26 ALA N N 120.94 . . 179 . 26 ALA HB H 1.00 . . 180 . 27 PHE HB2 H 3.00 . . 181 . 27 PHE HB3 H 3.03 . . 182 . 27 PHE HA H 4.95 . . 183 . 27 PHE HD1 H 7.32 . . 184 . 27 PHE HE1 H 7.23 . . 185 . 27 PHE HZ H 7.18 . . 186 . 27 PHE H H 8.45 . . 187 . 27 PHE N N 117.26 . . 188 . 28 PRO HB2 H 1.85 . . 189 . 28 PRO HB3 H 2.33 . . 190 . 28 PRO HG2 H 1.84 . . 191 . 28 PRO HG3 H 1.93 . . 192 . 28 PRO HD2 H 3.20 . . 193 . 28 PRO HD3 H 3.54 . . 194 . 28 PRO HA H 4.58 . . 195 . 29 ASP HB2 H 2.64 . . 196 . 29 ASP HB3 H 2.69 . . 197 . 29 ASP HA H 4.60 . . 198 . 29 ASP H H 8.41 . . 199 . 29 ASP N N 115.98 . . 200 . 30 MET HB2 H 1.81 . . 201 . 30 MET HB3 H 2.18 . . 202 . 30 MET HG2 H 2.45 . . 203 . 30 MET HG3 H 2.63 . . 204 . 30 MET HA H 3.97 . . 205 . 30 MET H H 7.67 . . 206 . 30 MET N N 122.85 . . 207 . 30 MET HE H 1.59 . . 208 . 31 HIS HB2 H 3.13 . . 209 . 31 HIS HB3 H 3.21 . . 210 . 31 HIS HA H 4.47 . . 211 . 31 HIS HD2 H 7.26 . . 212 . 31 HIS HE1 H 8.08 . . 213 . 31 HIS H H 8.67 . . 214 . 31 HIS N N 125.19 . . 215 . 32 ASN HB2 H 2.71 . . 216 . 32 ASN HB3 H 2.73 . . 217 . 32 ASN HD21 H 6.94 . . 218 . 32 ASN HD22 H 7.67 . . 219 . 32 ASN HA H 4.33 . . 220 . 32 ASN ND2 N 114.67 . . 221 . 33 SER HB2 H 3.90 . . 222 . 33 SER HB3 H 3.98 . . 223 . 33 SER HA H 4.20 . . 224 . 34 ASN HB2 H 2.74 . . 225 . 34 ASN HB3 H 2.89 . . 226 . 34 ASN HD21 H 7.12 . . 227 . 34 ASN HD22 H 7.53 . . 228 . 34 ASN HA H 4.66 . . 229 . 34 ASN H H 7.53 . . 230 . 34 ASN N N 121.75 . . 231 . 34 ASN ND2 N 113.73 . . 232 . 35 ILE HG12 H 0.96 . . 233 . 35 ILE HG13 H 1.59 . . 234 . 35 ILE HB H 1.94 . . 235 . 35 ILE HA H 3.59 . . 236 . 35 ILE H H 8.00 . . 237 . 35 ILE N N 122.10 . . 238 . 35 ILE HG2 H 0.83 . . 239 . 35 ILE HD1 H 0.81 . . 240 . 36 SER HB2 H 3.94 . . 241 . 36 SER HB3 H 3.96 . . 242 . 36 SER HA H 4.09 . . 243 . 36 SER H H 8.35 . . 244 . 36 SER N N 114.69 . . 245 . 37 LYS HG2 H 1.19 . . 246 . 37 LYS HG3 H 1.43 . . 247 . 37 LYS HB2 H 1.98 . . 248 . 37 LYS HD2 H 1.60 . . 249 . 37 LYS HA H 4.12 . . 250 . 37 LYS H H 7.39 . . 251 . 37 LYS N N 122.88 . . 252 . 38 ILE HG12 H 1.10 . . 253 . 38 ILE HG13 H 1.70 . . 254 . 38 ILE HB H 1.89 . . 255 . 38 ILE HA H 3.81 . . 256 . 38 ILE H H 7.88 . . 257 . 38 ILE N N 122.30 . . 258 . 38 ILE HG2 H 0.89 . . 259 . 38 ILE HD1 H 0.73 . . 260 . 39 LEU HB2 H 1.68 . . 261 . 39 LEU HB3 H 2.15 . . 262 . 39 LEU HG H 1.82 . . 263 . 39 LEU HA H 4.28 . . 264 . 39 LEU H H 8.69 . . 265 . 39 LEU N N 119.92 . . 266 . 39 LEU HD1 H 0.44 . . 267 . 39 LEU HD2 H 0.69 . . 268 . 40 GLY HA2 H 3.91 . . 269 . 40 GLY HA3 H 4.03 . . 270 . 40 GLY H H 8.30 . . 271 . 40 GLY N N 105.21 . . 272 . 41 SER HB2 H 3.97 . . 273 . 41 SER HA H 4.25 . . 274 . 41 SER H H 8.05 . . 275 . 41 SER N N 118.12 . . 276 . 42 ARG HB2 H 2.23 . . 277 . 42 ARG HB3 H 2.38 . . 278 . 42 ARG HG2 H 1.85 . . 279 . 42 ARG HG3 H 2.05 . . 280 . 42 ARG HD2 H 3.10 . . 281 . 42 ARG HD3 H 3.41 . . 282 . 42 ARG HE H 7.31 . . 283 . 42 ARG HA H 4.13 . . 284 . 42 ARG H H 8.72 . . 285 . 42 ARG N N 123.95 . . 286 . 42 ARG NE N 124.99 . . 287 . 43 TRP HB2 H 3.12 . . 288 . 43 TRP HB3 H 3.30 . . 289 . 43 TRP HD1 H 7.00 . . 290 . 43 TRP HE1 H 10.11 . . 291 . 43 TRP HH2 H 6.61 . . 292 . 43 TRP HE3 H 5.72 . . 293 . 43 TRP HZ2 H 7.30 . . 294 . 43 TRP HZ3 H 6.02 . . 295 . 43 TRP H H 8.40 . . 296 . 43 TRP HA H 4.00 . . 297 . 43 TRP N N 121.19 . . 298 . 43 TRP NE1 N 128.59 . . 299 . 44 LYS HG2 H 1.44 . . 300 . 44 LYS HG3 H 1.52 . . 301 . 44 LYS HB2 H 1.89 . . 302 . 44 LYS HD2 H 1.64 . . 303 . 44 LYS H H 7.62 . . 304 . 44 LYS HA H 3.84 . . 305 . 44 LYS N N 117.45 . . 306 . 45 ALA H H 7.14 . . 307 . 45 ALA HA H 4.15 . . 308 . 45 ALA N N 118.81 . . 309 . 45 ALA HB H 1.42 . . 310 . 46 MET HB2 H 1.71 . . 311 . 46 MET HB3 H 1.88 . . 312 . 46 MET HG2 H 2.34 . . 313 . 46 MET HG3 H 2.48 . . 314 . 46 MET H H 7.02 . . 315 . 46 MET HA H 4.15 . . 316 . 46 MET N N 120.94 . . 317 . 46 MET HE H 1.44 . . 318 . 47 THR HB H 4.58 . . 319 . 47 THR H H 8.89 . . 320 . 47 THR HA H 4.18 . . 321 . 47 THR N N 114.34 . . 322 . 47 THR HG2 H 1.26 . . 323 . 48 ASN HD21 H 6.97 . . 324 . 48 ASN HD22 H 7.66 . . 325 . 48 ASN HB2 H 2.74 . . 326 . 48 ASN H H 8.86 . . 327 . 48 ASN HA H 4.19 . . 328 . 48 ASN N N 119.42 . . 329 . 48 ASN ND2 N 114.30 . . 330 . 49 LEU HB2 H 1.54 . . 331 . 49 LEU HG H 1.54 . . 332 . 49 LEU H H 7.96 . . 333 . 49 LEU HA H 4.11 . . 334 . 49 LEU N N 120.95 . . 335 . 49 LEU HD1 H 0.82 . . 336 . 49 LEU HD2 H 0.88 . . 337 . 50 GLU HB2 H 1.92 . . 338 . 50 GLU HB3 H 2.18 . . 339 . 50 GLU HG3 H 2.28 . . 340 . 50 GLU H H 7.51 . . 341 . 50 GLU N N 119.76 . . 342 . 50 GLU HA H 3.93 . . 343 . 51 LYS HB2 H 1.55 . . 344 . 51 LYS HB3 H 1.59 . . 345 . 51 LYS HG2 H -0.17 . . 346 . 51 LYS HG3 H 0.99 . . 347 . 51 LYS HD2 H 0.73 . . 348 . 51 LYS HD3 H 0.82 . . 349 . 51 LYS H H 7.56 . . 350 . 51 LYS N N 115.63 . . 351 . 51 LYS HA H 4.06 . . 352 . 52 GLN HB2 H 2.19 . . 353 . 52 GLN HB3 H 2.29 . . 354 . 52 GLN HE21 H 6.71 . . 355 . 52 GLN HE22 H 7.65 . . 356 . 52 GLN HG3 H 2.43 . . 357 . 52 GLN H H 7.58 . . 358 . 52 GLN N N 121.08 . . 359 . 52 GLN HA H 4.26 . . 360 . 52 GLN NE2 N 112.80 . . 361 . 53 PRO HB2 H 1.05 . . 362 . 53 PRO HB3 H 2.12 . . 363 . 53 PRO HG2 H 1.75 . . 364 . 53 PRO HG3 H 1.84 . . 365 . 53 PRO HD2 H 3.55 . . 366 . 53 PRO HD3 H 3.59 . . 367 . 53 PRO HA H 4.27 . . 368 . 54 TYR HB2 H 3.07 . . 369 . 54 TYR HB3 H 3.56 . . 370 . 54 TYR HD1 H 7.21 . . 371 . 54 TYR HE1 H 7.08 . . 372 . 54 TYR H H 7.44 . . 373 . 54 TYR N N 118.65 . . 374 . 54 TYR HA H 4.26 . . 375 . 55 TYR HB2 H 3.08 . . 376 . 55 TYR HB3 H 3.18 . . 377 . 55 TYR HD1 H 7.18 . . 378 . 55 TYR HE1 H 6.86 . . 379 . 55 TYR H H 7.90 . . 380 . 55 TYR N N 121.45 . . 381 . 55 TYR HA H 4.39 . . 382 . 56 GLU HB2 H 2.03 . . 383 . 56 GLU HB3 H 2.11 . . 384 . 56 GLU HG2 H 2.24 . . 385 . 56 GLU HG3 H 2.43 . . 386 . 56 GLU H H 8.50 . . 387 . 56 GLU N N 122.18 . . 388 . 56 GLU HA H 4.11 . . 389 . 57 GLU HB2 H 2.02 . . 390 . 57 GLU HB3 H 2.13 . . 391 . 57 GLU HG3 H 2.39 . . 392 . 57 GLU H H 7.96 . . 393 . 57 GLU N N 122.33 . . 394 . 57 GLU HA H 4.39 . . 395 . 58 GLN HB2 H 2.06 . . 396 . 58 GLN HB3 H 2.18 . . 397 . 58 GLN HG2 H 2.37 . . 398 . 58 GLN HG3 H 2.51 . . 399 . 58 GLN HE21 H 6.96 . . 400 . 58 GLN HE22 H 7.65 . . 401 . 58 GLN H H 8.32 . . 402 . 58 GLN N N 120.13 . . 403 . 58 GLN NE2 N 112.57 . . 404 . 58 GLN HA H 3.93 . . 405 . 59 ALA H H 7.95 . . 406 . 59 ALA N N 122.81 . . 407 . 59 ALA HA H 4.16 . . 408 . 59 ALA HB H 1.51 . . 409 . 60 ARG HB2 H 1.93 . . 410 . 60 ARG HG3 H 1.70 . . 411 . 60 ARG H H 7.99 . . 412 . 60 ARG N N 121.29 . . 413 . 60 ARG HA H 4.00 . . 414 . 61 LEU HB2 H 1.46 . . 415 . 61 LEU HB3 H 1.92 . . 416 . 61 LEU HG H 1.81 . . 417 . 61 LEU H H 8.40 . . 418 . 61 LEU N N 120.20 . . 419 . 61 LEU HA H 4.08 . . 420 . 61 LEU HD1 H 0.82 . . 421 . 61 LEU HD2 H 0.86 . . 422 . 62 SER HB2 H 3.99 . . 423 . 62 SER H H 8.07 . . 424 . 62 SER N N 115.87 . . 425 . 62 SER HA H 4.24 . . 426 . 63 LYS HB2 H 1.85 . . 427 . 63 LYS HB3 H 1.88 . . 428 . 63 LYS HG2 H 1.40 . . 429 . 63 LYS HG3 H 1.46 . . 430 . 63 LYS HD2 H 1.64 . . 431 . 63 LYS H H 7.75 . . 432 . 63 LYS N N 122.19 . . 433 . 63 LYS HA H 4.15 . . 434 . 64 GLN HG2 H 2.29 . . 435 . 64 GLN HG3 H 2.38 . . 436 . 64 GLN HE21 H 6.80 . . 437 . 64 GLN HE22 H 7.44 . . 438 . 64 GLN HB2 H 2.03 . . 439 . 64 GLN H H 7.94 . . 440 . 64 GLN N N 119.22 . . 441 . 64 GLN NE2 N 112.33 . . 442 . 64 GLN HA H 4.12 . . 443 . 65 HIS HB2 H 3.11 . . 444 . 65 HIS HB3 H 3.20 . . 445 . 65 HIS HD2 H 7.00 . . 446 . 65 HIS HE1 H 7.93 . . 447 . 65 HIS H H 8.21 . . 448 . 65 HIS N N 120.29 . . 449 . 65 HIS HA H 4.50 . . 450 . 66 LEU HB2 H 1.63 . . 451 . 66 LEU HB3 H 1.70 . . 452 . 66 LEU HG H 1.94 . . 453 . 66 LEU H H 7.96 . . 454 . 66 LEU N N 121.69 . . 455 . 66 LEU HA H 4.18 . . 456 . 66 LEU HD1 H 0.82 . . 457 . 66 LEU HD2 H 0.89 . . 458 . 67 GLU HG2 H 2.14 . . 459 . 67 GLU HG3 H 2.24 . . 460 . 67 GLU HB2 H 1.89 . . 461 . 67 GLU H H 8.00 . . 462 . 67 GLU N N 120.21 . . 463 . 67 GLU HA H 4.04 . . 464 . 68 LYS HB2 H 1.42 . . 465 . 68 LYS HB3 H 1.51 . . 466 . 68 LYS HG2 H 1.05 . . 467 . 68 LYS HG3 H 1.18 . . 468 . 68 LYS H H 7.74 . . 469 . 68 LYS N N 120.85 . . 470 . 68 LYS HA H 4.03 . . 471 . 69 TYR HB2 H 2.69 . . 472 . 69 TYR HB3 H 2.95 . . 473 . 69 TYR HD1 H 6.73 . . 474 . 69 TYR HE1 H 6.99 . . 475 . 69 TYR H H 8.05 . . 476 . 69 TYR N N 120.81 . . 477 . 69 TYR HA H 4.77 . . 478 . 70 PRO HB2 H 1.66 . . 479 . 70 PRO HB3 H 2.14 . . 480 . 70 PRO HG2 H 1.87 . . 481 . 70 PRO HG3 H 1.90 . . 482 . 70 PRO HD2 H 3.46 . . 483 . 70 PRO HD3 H 3.52 . . 484 . 70 PRO HA H 4.32 . . 485 . 71 ASP HB2 H 2.54 . . 486 . 71 ASP HB3 H 2.62 . . 487 . 71 ASP H H 8.25 . . 488 . 71 ASP N N 119.68 . . 489 . 71 ASP HA H 4.48 . . 490 . 72 TYR HB2 H 2.95 . . 491 . 72 TYR HB3 H 2.99 . . 492 . 72 TYR HD1 H 7.03 . . 493 . 72 TYR HE1 H 6.74 . . 494 . 72 TYR H H 7.95 . . 495 . 72 TYR N N 121.28 . . 496 . 72 TYR HA H 4.37 . . stop_ save_