data_17691 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the HMG box DNA-binding domain of human stem cell transcription factor Sox2 ; _BMRB_accession_number 17691 _BMRB_flat_file_name bmr17691.str _Entry_type original _Submission_date 2011-06-06 _Accession_date 2011-06-06 _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 Sahu Sarata C. . 2 Markley John L. . 3 Tonelli Marco . . 4 Bahrami Arash . . 5 Eghbalnia Hamid R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 470 "13C chemical shifts" 370 "15N chemical shifts" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-07-06 original author . stop_ _Original_release_date 2011-07-06 save_ ############################# # Citation for this entry # ############################# save_ADAPT-NMR _Saveframe_category entry_citation _Citation_full . _Citation_title 'Not known' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sahu Sarata . . 2 Markley John . . 3 Tonelli Marco . . 4 Bahrami Arash . . 5 Eghbalnia Hamid . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Sox2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Sox2 $Sox2 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_Sox2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Sox2 _Molecular_mass 9920.689 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 81 _Mol_residue_sequence ; SDRVKRPMNAFMVWSRGQRR KMAQENPKMHNSEISKRLGA EWKLLSETEKRPFIDEAKRL RALHMKEHPDYKYRPRRKTK T ; loop_ _Residue_seq_code _Residue_label 1 SER 2 ASP 3 ARG 4 VAL 5 LYS 6 ARG 7 PRO 8 MET 9 ASN 10 ALA 11 PHE 12 MET 13 VAL 14 TRP 15 SER 16 ARG 17 GLY 18 GLN 19 ARG 20 ARG 21 LYS 22 MET 23 ALA 24 GLN 25 GLU 26 ASN 27 PRO 28 LYS 29 MET 30 HIS 31 ASN 32 SER 33 GLU 34 ILE 35 SER 36 LYS 37 ARG 38 LEU 39 GLY 40 ALA 41 GLU 42 TRP 43 LYS 44 LEU 45 LEU 46 SER 47 GLU 48 THR 49 GLU 50 LYS 51 ARG 52 PRO 53 PHE 54 ILE 55 ASP 56 GLU 57 ALA 58 LYS 59 ARG 60 LEU 61 ARG 62 ALA 63 LEU 64 HIS 65 MET 66 LYS 67 GLU 68 HIS 69 PRO 70 ASP 71 TYR 72 LYS 73 TYR 74 ARG 75 PRO 76 ARG 77 ARG 78 LYS 79 THR 80 LYS 81 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-30 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 1GT0 "Crystal Structure Of A PouHMGDNA TERNARY COMPLEX" 98.77 80 100.00 100.00 2.39e-50 PDB 1O4X "Ternary Complex Of The Dna Binding Domains Of The Oct1 And Sox2 Transcription Factors With A 19mer Oligonucleotide From The Hox" 98.77 88 100.00 100.00 3.81e-50 PDB 2LE4 "Solution Structure Of The Hmg Box Dna-Binding Domain Of Human Stem Cell Transcription Factor Sox2" 100.00 81 100.00 100.00 4.95e-51 DBJ BAA09168 "SOX-2 [Gallus gallus]" 98.77 312 98.75 98.75 4.87e-49 DBJ BAC55017 "Sox family of transcription factor [Halocynthia roretzi]" 96.30 360 97.44 98.72 1.65e-42 DBJ BAC67545 "SOX2 [Gallus gallus]" 98.77 315 98.75 98.75 5.13e-49 DBJ BAC75668 "transcriptional factor SOX2 [Mus musculus]" 98.77 319 100.00 100.00 5.96e-50 DBJ BAE20882 "unnamed protein product [Mus musculus]" 85.19 268 100.00 100.00 5.59e-41 EMBL CAA63847 "SOX2 protein [Mus musculus]" 98.77 319 100.00 100.00 5.96e-50 EMBL CAA65725 "SOX-2 protein [Ovis aries]" 98.77 320 100.00 100.00 5.91e-50 EMBL CAA80631 "sox, partial [Larus fuscus]" 69.14 56 98.21 98.21 3.07e-30 EMBL CAA83435 "sox-2 [Homo sapiens]" 98.77 321 100.00 100.00 6.74e-50 EMBL CAF91617 "unnamed protein product [Tetraodon nigroviridis]" 98.77 322 97.50 98.75 1.67e-48 GB AAA35997 "putative, partial [Homo sapiens]" 98.77 327 100.00 100.00 9.04e-50 GB AAB09662 "Sox2 transcription factor [Gallus gallus]" 98.77 315 98.75 98.75 5.13e-49 GB AAB62821 "XlSOX-2 [Xenopus laevis]" 98.77 311 98.75 98.75 4.14e-49 GB AAC14215 "Sry-related HMG factor [Xenopus laevis]" 98.77 311 98.75 98.75 5.18e-49 GB AAC31791 "high mobility group box protein SOX2 [Mus musculus]" 98.77 319 100.00 100.00 5.83e-50 PRF 1612347C "Sra2 gene" 98.77 98 100.00 100.00 2.04e-50 REF NP_001081691 "transcription factor Sox-2 [Xenopus laevis]" 98.77 311 98.75 98.75 4.14e-49 REF NP_001098933 "transcription factor SOX-2 [Bos taurus]" 98.77 320 100.00 100.00 5.91e-50 REF NP_001102651 "transcription factor SOX-2 [Rattus norvegicus]" 98.77 319 100.00 100.00 5.96e-50 REF NP_001116669 "transcription factor SOX-2 [Sus scrofa]" 98.77 319 98.75 100.00 2.22e-49 REF NP_001135190 "Transcription factor Sox-2 [Salmo salar]" 98.77 315 98.75 100.00 1.94e-49 SP O42569 "RecName: Full=Transcription factor Sox-2; Short=XSox2; Short=XlSox-2; AltName: Full=SRY (sex determining region Y)-box 2" 98.77 311 98.75 98.75 4.14e-49 SP P48430 "RecName: Full=Transcription factor SOX-2; Short=cSox2; AltName: Full=delta EF2a" 98.77 315 98.75 98.75 5.13e-49 SP P48431 "RecName: Full=Transcription factor SOX-2" 98.77 317 100.00 100.00 6.89e-50 SP P48432 "RecName: Full=Transcription factor SOX-2" 98.77 319 100.00 100.00 5.83e-50 SP P54231 "RecName: Full=Transcription factor SOX-2" 98.77 320 100.00 100.00 5.91e-50 TPG DAA33313 "TPA: SRY (sex determining region Y)-box 2 [Bos taurus]" 98.77 320 100.00 100.00 5.91e-50 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Sox2 Human 9606 Eukaryota Metazoa Homo sapiens 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 $Sox2 'recombinant technology' . Escherichia coli . pEU-HIS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.7 mM nanog U-15N/13C, 10 mM MOPS, 5 mM Dithiothreitol, 100 mM NaCl' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Sox2 0.7 mM '[U-100% 13C; U-100% 15N]' DTT 5 % 'natural abundance' MOPS 10 mM 'natural abundance' NaCl 100 mM 'natural abundance' H20 95 % 'natural abundance' D20 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-separated_NOESY _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C-separated_NOESY _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_(AROMATIC)_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D_13C-separated_NOESY (AROMATIC)' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.7 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_ref1 _Saveframe_category chemical_shift_reference _Details 'using gamma ratios' 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_sox2Asn _Saveframe_category assigned_chemical_shifts _Details na loop_ _Experiment_label 3D_15N-separated_NOESY 3D_13C-separated_NOESY '3D_13C-separated_NOESY (AROMATIC)' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $ref1 _Mol_system_component_name Sox2 _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 1 SER HA H 4.510 0.020 1 2 1 1 SER HB2 H 3.875 0.020 2 3 1 1 SER HB3 H 3.870 0.020 2 4 1 1 SER CA C 57.159 0.400 1 5 1 1 SER CB C 69.697 0.400 1 6 2 2 ASP HA H 4.651 0.020 1 7 2 2 ASP HB2 H 2.592 0.020 2 8 2 2 ASP HB3 H 2.694 0.020 2 9 2 2 ASP C C 175.913 0.400 1 10 2 2 ASP CA C 54.239 0.400 1 11 2 2 ASP CB C 41.055 0.400 1 12 2 2 ASP N N 118.843 0.400 1 13 3 3 ARG HA H 4.278 0.020 1 14 3 3 ARG HB2 H 1.740 0.020 2 15 3 3 ARG HB3 H 1.794 0.020 2 16 3 3 ARG HG2 H 1.573 0.020 2 17 3 3 ARG HG3 H 1.609 0.020 2 18 3 3 ARG HD2 H 3.188 0.020 2 19 3 3 ARG HD3 H 3.147 0.020 2 20 3 3 ARG C C 176.171 0.400 1 21 3 3 ARG CA C 56.148 0.400 1 22 3 3 ARG CB C 30.596 0.400 1 23 3 3 ARG CG C 27.087 0.400 1 24 3 3 ARG CD C 43.028 0.400 1 25 3 3 ARG N N 121.675 0.400 1 26 4 4 VAL HA H 4.001 0.020 1 27 4 4 VAL HB H 1.974 0.020 1 28 4 4 VAL HG1 H 0.860 0.020 2 29 4 4 VAL HG2 H 0.877 0.020 2 30 4 4 VAL C C 175.866 0.400 1 31 4 4 VAL CA C 62.301 0.400 1 32 4 4 VAL CB C 32.516 0.400 1 33 4 4 VAL CG1 C 20.690 0.400 1 34 4 4 VAL CG2 C 20.848 0.400 1 35 4 4 VAL N N 121.849 0.400 1 36 5 5 LYS HA H 4.282 0.020 1 37 5 5 LYS HB2 H 1.718 0.020 2 38 5 5 LYS HB3 H 1.749 0.020 2 39 5 5 LYS HG2 H 1.411 0.020 2 40 5 5 LYS HG3 H 1.650 0.020 2 41 5 5 LYS HD2 H 1.615 0.020 2 42 5 5 LYS HD3 H 1.610 0.020 2 43 5 5 LYS HE2 H 2.971 0.020 2 44 5 5 LYS HE3 H 2.930 0.020 2 45 5 5 LYS C C 176.233 0.400 1 46 5 5 LYS CA C 56.115 0.400 1 47 5 5 LYS CB C 32.650 0.400 1 48 5 5 LYS CG C 24.865 0.400 1 49 5 5 LYS CD C 29.559 0.400 1 50 5 5 LYS CE C 41.893 0.400 1 51 5 5 LYS N N 126.382 0.400 1 52 6 6 ARG HA H 3.994 0.020 1 53 6 6 ARG HB2 H 1.617 0.020 2 54 6 6 ARG HB3 H 1.758 0.020 2 55 6 6 ARG HG2 H 1.596 0.020 2 56 6 6 ARG HG3 H 1.580 0.020 2 57 6 6 ARG HD2 H 3.142 0.020 2 58 6 6 ARG HD3 H 3.094 0.020 2 59 6 6 ARG CA C 53.568 0.400 1 60 6 6 ARG CB C 30.020 0.400 1 61 6 6 ARG CG C 27.169 0.400 1 62 6 6 ARG CD C 43.614 0.400 1 63 6 6 ARG N N 123.296 0.400 1 64 7 7 PRO HA H 4.324 0.020 1 65 7 7 PRO HB2 H 2.070 0.020 2 66 7 7 PRO HB3 H 1.780 0.020 2 67 7 7 PRO HG2 H 1.953 0.020 2 68 7 7 PRO HG3 H 1.968 0.020 2 69 7 7 PRO HD2 H 3.549 0.020 2 70 7 7 PRO HD3 H 3.352 0.020 2 71 7 7 PRO C C 176.264 0.400 1 72 7 7 PRO CA C 62.453 0.400 1 73 7 7 PRO CB C 31.557 0.400 1 74 7 7 PRO CG C 27.144 0.400 1 75 7 7 PRO CD C 49.976 0.400 1 76 8 8 MET HA H 4.471 0.020 1 77 8 8 MET HB2 H 1.888 0.020 2 78 8 8 MET HB3 H 1.975 0.020 2 79 8 8 MET HG2 H 2.603 0.020 2 80 8 8 MET HG3 H 2.534 0.020 2 81 8 8 MET HE H 2.098 0.020 1 82 8 8 MET C C 175.348 0.400 1 83 8 8 MET CA C 55.786 0.400 1 84 8 8 MET CB C 32.465 0.400 1 85 8 8 MET CG C 32.393 0.400 1 86 8 8 MET CE C 17.109 0.400 1 87 8 8 MET N N 120.952 0.400 1 88 9 9 ASN HA H 4.777 0.020 1 89 9 9 ASN HB2 H 2.932 0.020 2 90 9 9 ASN HB3 H 3.397 0.020 2 91 9 9 ASN HD21 H 7.534 0.020 1 92 9 9 ASN HD22 H 6.993 0.020 1 93 9 9 ASN C C 174.710 0.400 1 94 9 9 ASN CA C 51.094 0.400 1 95 9 9 ASN CB C 39.793 0.400 1 96 9 9 ASN N N 119.985 0.400 1 97 9 9 ASN ND2 N 111.227 0.400 1 98 10 10 ALA HA H 3.923 0.020 1 99 10 10 ALA HB H 1.680 0.020 1 100 10 10 ALA C C 177.482 0.400 1 101 10 10 ALA CA C 55.910 0.400 1 102 10 10 ALA CB C 19.580 0.400 1 103 10 10 ALA N N 121.997 0.400 1 104 11 11 PHE HA H 4.333 0.020 1 105 11 11 PHE HB2 H 2.765 0.020 2 106 11 11 PHE HB3 H 2.725 0.020 2 107 11 11 PHE HD1 H 6.407 0.020 1 108 11 11 PHE HD2 H 6.407 0.020 1 109 11 11 PHE HE1 H 7.227 0.020 1 110 11 11 PHE HE2 H 7.227 0.020 1 111 11 11 PHE HZ H 7.219 0.020 1 112 11 11 PHE C C 178.569 0.400 1 113 11 11 PHE CA C 59.799 0.400 1 114 11 11 PHE CB C 38.000 0.400 1 115 11 11 PHE CD1 C 131.882 0.400 1 116 11 11 PHE CE1 C 130.880 0.400 1 117 11 11 PHE CZ C 129.210 0.400 1 118 11 11 PHE N N 118.296 0.400 1 119 12 12 MET HA H 3.637 0.020 1 120 12 12 MET HB2 H 2.162 0.020 2 121 12 12 MET HB3 H 2.109 0.020 2 122 12 12 MET HG2 H 2.628 0.020 2 123 12 12 MET HG3 H 2.830 0.020 2 124 12 12 MET HE H 1.759 0.020 1 125 12 12 MET C C 178.582 0.400 1 126 12 12 MET CA C 58.695 0.400 1 127 12 12 MET CB C 33.013 0.400 1 128 12 12 MET CG C 32.433 0.400 1 129 12 12 MET CE C 16.629 0.400 1 130 12 12 MET N N 121.709 0.400 1 131 13 13 VAL HA H 3.563 0.020 1 132 13 13 VAL HB H 2.472 0.020 1 133 13 13 VAL HG1 H 1.248 0.020 2 134 13 13 VAL HG2 H 1.066 0.020 2 135 13 13 VAL CA C 66.518 0.400 1 136 13 13 VAL CB C 32.170 0.400 1 137 13 13 VAL CG1 C 22.297 0.400 1 138 13 13 VAL CG2 C 23.027 0.400 1 139 13 13 VAL N N 119.989 0.400 1 140 14 14 TRP HA H 3.620 0.020 1 141 14 14 TRP HB2 H 2.285 0.020 2 142 14 14 TRP HB3 H 2.709 0.020 2 143 14 14 TRP HD1 H 7.160 0.020 1 144 14 14 TRP HE3 H 6.947 0.020 1 145 14 14 TRP HZ2 H 7.140 0.020 1 146 14 14 TRP HZ3 H 7.181 0.020 1 147 14 14 TRP HH2 H 7.423 0.020 1 148 14 14 TRP C C 178.314 0.400 1 149 14 14 TRP CA C 61.149 0.400 1 150 14 14 TRP CB C 29.354 0.400 1 151 14 14 TRP CD1 C 127.680 0.400 1 152 14 14 TRP CE3 C 120.335 0.400 1 153 14 14 TRP CZ2 C 114.213 0.400 1 154 14 14 TRP CZ3 C 122.405 0.400 1 155 14 14 TRP CH2 C 124.316 0.400 1 156 14 14 TRP N N 122.034 0.400 1 157 15 15 SER HA H 3.008 0.020 1 158 15 15 SER HB2 H 3.170 0.020 2 159 15 15 SER HB3 H 3.426 0.020 2 160 15 15 SER C C 175.106 0.400 1 161 15 15 SER CA C 61.527 0.400 1 162 15 15 SER CB C 62.842 0.400 1 163 15 15 SER N N 113.240 0.400 1 164 16 16 ARG HA H 3.880 0.020 1 165 16 16 ARG HB2 H 1.954 0.020 2 166 16 16 ARG HB3 H 1.798 0.020 2 167 16 16 ARG HG2 H 1.657 0.020 2 168 16 16 ARG HG3 H 1.566 0.020 2 169 16 16 ARG HD2 H 3.117 0.020 2 170 16 16 ARG HD3 H 3.164 0.020 2 171 16 16 ARG C C 178.769 0.400 1 172 16 16 ARG CA C 59.555 0.400 1 173 16 16 ARG CB C 29.618 0.400 1 174 16 16 ARG CG C 26.573 0.400 1 175 16 16 ARG CD C 43.100 0.400 1 176 16 16 ARG N N 122.033 0.400 1 177 17 17 GLY HA2 H 3.891 0.020 1 178 17 17 GLY C C 176.252 0.400 1 179 17 17 GLY CA C 46.024 0.400 1 180 17 17 GLY N N 105.042 0.400 1 181 18 18 GLN HA H 3.825 0.020 1 182 18 18 GLN HB2 H 1.265 0.020 2 183 18 18 GLN HB3 H 0.788 0.020 2 184 18 18 GLN HG2 H 0.984 0.020 2 185 18 18 GLN HG3 H 1.373 0.020 2 186 18 18 GLN HE21 H 7.159 0.020 2 187 18 18 GLN HE22 H 6.668 0.020 2 188 18 18 GLN C C 177.801 0.400 1 189 18 18 GLN CA C 57.116 0.400 1 190 18 18 GLN CB C 28.482 0.400 1 191 18 18 GLN CG C 31.177 0.400 1 192 18 18 GLN N N 120.707 0.400 1 193 18 18 GLN NE2 N 111.899 0.400 1 194 19 19 ARG HA H 3.636 0.020 1 195 19 19 ARG HB2 H 1.736 0.020 2 196 19 19 ARG HB3 H 1.672 0.020 2 197 19 19 ARG HG2 H 1.557 0.020 2 198 19 19 ARG HG3 H 1.586 0.020 2 199 19 19 ARG HD2 H 3.151 0.020 2 200 19 19 ARG HD3 H 3.130 0.020 2 201 19 19 ARG C C 177.426 0.400 1 202 19 19 ARG CA C 59.783 0.400 1 203 19 19 ARG CB C 29.609 0.400 1 204 19 19 ARG CG C 27.025 0.400 1 205 19 19 ARG CD C 42.106 0.400 1 206 19 19 ARG N N 119.689 0.400 1 207 20 20 ARG HA H 4.010 0.020 1 208 20 20 ARG HB2 H 1.822 0.020 2 209 20 20 ARG HB3 H 1.788 0.020 2 210 20 20 ARG HG2 H 1.641 0.020 2 211 20 20 ARG HG3 H 1.558 0.020 2 212 20 20 ARG HD2 H 3.176 0.020 2 213 20 20 ARG HD3 H 3.119 0.020 2 214 20 20 ARG C C 178.365 0.400 1 215 20 20 ARG CA C 59.070 0.400 1 216 20 20 ARG CB C 29.590 0.400 1 217 20 20 ARG CG C 27.503 0.400 1 218 20 20 ARG CD C 43.159 0.400 1 219 20 20 ARG N N 117.193 0.400 1 220 21 21 LYS HA H 4.010 0.020 1 221 21 21 LYS HB2 H 1.759 0.020 2 222 21 21 LYS HB3 H 1.699 0.020 2 223 21 21 LYS HG2 H 1.244 0.020 2 224 21 21 LYS HG3 H 1.381 0.020 2 225 21 21 LYS HD2 H 1.582 0.020 2 226 21 21 LYS HD3 H 1.610 0.020 2 227 21 21 LYS HE2 H 2.936 0.020 2 228 21 21 LYS HE3 H 2.912 0.020 2 229 21 21 LYS CA C 59.172 0.400 1 230 21 21 LYS CB C 32.689 0.400 1 231 21 21 LYS CG C 24.606 0.400 1 232 21 21 LYS CD C 29.149 0.400 1 233 21 21 LYS CE C 41.910 0.400 1 234 21 21 LYS N N 119.705 0.400 1 235 22 22 MET HA H 4.031 0.020 1 236 22 22 MET HB2 H 2.582 0.020 2 237 22 22 MET HB3 H 2.463 0.020 2 238 22 22 MET HG2 H 1.827 0.020 2 239 22 22 MET HG3 H 2.118 0.020 2 240 22 22 MET HE H 2.011 0.020 1 241 22 22 MET C C 178.572 0.400 1 242 22 22 MET CA C 59.255 0.400 1 243 22 22 MET CB C 32.220 0.400 1 244 22 22 MET CG C 32.788 0.400 1 245 22 22 MET CE C 17.255 0.400 1 246 22 22 MET N N 118.108 0.400 1 247 23 23 ALA HA H 4.058 0.020 1 248 23 23 ALA HB H 1.390 0.020 1 249 23 23 ALA C C 179.539 0.400 1 250 23 23 ALA CA C 54.403 0.400 1 251 23 23 ALA CB C 18.150 0.400 1 252 23 23 ALA N N 120.771 0.400 1 253 24 24 GLN HA H 3.992 0.020 1 254 24 24 GLN HB2 H 2.154 0.020 2 255 24 24 GLN HB3 H 2.087 0.020 2 256 24 24 GLN HG2 H 2.462 0.020 2 257 24 24 GLN HG3 H 2.374 0.020 2 258 24 24 GLN HE21 H 7.174 0.020 2 259 24 24 GLN HE22 H 7.138 0.020 2 260 24 24 GLN C C 178.077 0.400 1 261 24 24 GLN CA C 57.930 0.400 1 262 24 24 GLN CB C 28.619 0.400 1 263 24 24 GLN CG C 33.874 0.400 1 264 24 24 GLN N N 116.217 0.400 1 265 24 24 GLN NE2 N 111.668 0.400 1 266 25 25 GLU HA H 4.084 0.020 1 267 25 25 GLU HB2 H 2.006 0.020 1 268 25 25 GLU HB3 H 1.948 0.020 1 269 25 25 GLU HG2 H 2.483 0.020 2 270 25 25 GLU HG3 H 2.235 0.020 2 271 25 25 GLU C C 176.439 0.400 1 272 25 25 GLU CA C 57.383 0.400 1 273 25 25 GLU CB C 30.420 0.400 1 274 25 25 GLU CG C 36.464 0.400 1 275 25 25 GLU N N 116.566 0.400 1 276 26 26 ASN HA H 5.159 0.020 1 277 26 26 ASN HB2 H 2.913 0.020 2 278 26 26 ASN HB3 H 2.580 0.020 2 279 26 26 ASN HD21 H 7.678 0.020 1 280 26 26 ASN HD22 H 7.519 0.020 1 281 26 26 ASN CA C 50.875 0.400 1 282 26 26 ASN CB C 40.083 0.400 1 283 26 26 ASN N N 114.776 0.400 1 284 26 26 ASN ND2 N 116.063 0.400 1 285 27 27 PRO HA H 4.541 0.020 1 286 27 27 PRO HB2 H 1.975 0.020 2 287 27 27 PRO HB3 H 1.867 0.020 2 288 27 27 PRO HG2 H 1.940 0.020 2 289 27 27 PRO HG3 H 2.020 0.020 2 290 27 27 PRO HD2 H 3.399 0.020 2 291 27 27 PRO HD3 H 3.671 0.020 2 292 27 27 PRO C C 177.520 0.400 1 293 27 27 PRO CA C 64.560 0.400 1 294 27 27 PRO CB C 32.088 0.400 1 295 27 27 PRO CG C 27.183 0.400 1 296 27 27 PRO CD C 50.276 0.400 1 297 28 28 LYS HA H 4.302 0.020 1 298 28 28 LYS HB2 H 1.745 0.020 2 299 28 28 LYS HB3 H 1.946 0.020 2 300 28 28 LYS HG2 H 1.480 0.020 2 301 28 28 LYS HG3 H 1.371 0.020 2 302 28 28 LYS HD2 H 1.663 0.020 2 303 28 28 LYS HD3 H 1.594 0.020 2 304 28 28 LYS HE2 H 2.981 0.020 2 305 28 28 LYS HE3 H 2.930 0.020 2 306 28 28 LYS C C 176.853 0.400 1 307 28 28 LYS CA C 55.599 0.400 1 308 28 28 LYS CB C 31.972 0.400 1 309 28 28 LYS CG C 25.229 0.400 1 310 28 28 LYS CD C 28.795 0.400 1 311 28 28 LYS CE C 41.955 0.400 1 312 28 28 LYS N N 116.066 0.400 1 313 29 29 MET HA H 4.116 0.020 1 314 29 29 MET HB2 H 1.979 0.020 2 315 29 29 MET HB3 H 1.986 0.020 2 316 29 29 MET HG2 H 1.629 0.020 2 317 29 29 MET HG3 H 2.553 0.020 2 318 29 29 MET HE H 1.980 0.020 1 319 29 29 MET C C 175.852 0.400 1 320 29 29 MET CA C 56.586 0.400 1 321 29 29 MET CB C 34.353 0.400 1 322 29 29 MET CG C 32.447 0.400 1 323 29 29 MET CE C 16.960 0.400 1 324 29 29 MET N N 121.363 0.400 1 325 30 30 HIS HA H 4.314 0.020 1 326 30 30 HIS HB2 H 1.761 0.020 2 327 30 30 HIS HB3 H 1.771 0.020 2 328 30 30 HIS HD2 H 7.260 0.020 1 329 30 30 HIS HE1 H 8.080 0.020 1 330 30 30 HIS C C 176.054 0.400 1 331 30 30 HIS CA C 55.546 0.400 1 332 30 30 HIS CB C 30.434 0.400 1 333 30 30 HIS CD2 C 119.840 0.400 1 334 30 30 HIS CE1 C 136.050 0.400 1 335 30 30 HIS N N 125.035 0.400 1 336 31 31 ASN HA H 4.270 0.020 1 337 31 31 ASN HB2 H 2.800 0.020 2 338 31 31 ASN HB3 H 2.725 0.020 2 339 31 31 ASN HD21 H 7.507 0.020 1 340 31 31 ASN HD22 H 7.262 0.020 1 341 31 31 ASN C C 176.580 0.400 1 342 31 31 ASN CA C 56.029 0.400 1 343 31 31 ASN CB C 32.241 0.400 1 344 31 31 ASN N N 123.880 0.400 1 345 31 31 ASN ND2 N 114.908 0.400 1 346 32 32 SER HA H 4.247 0.020 1 347 32 32 SER HB2 H 4.004 0.020 2 348 32 32 SER HB3 H 3.944 0.020 2 349 32 32 SER C C 176.838 0.400 1 350 32 32 SER CA C 61.606 0.400 1 351 32 32 SER CB C 69.767 0.400 1 352 32 32 SER N N 116.760 0.400 1 353 33 33 GLU HA H 4.220 0.020 1 354 33 33 GLU HB2 H 2.234 0.020 2 355 33 33 GLU HB3 H 2.182 0.020 2 356 33 33 GLU HG2 H 2.408 0.020 2 357 33 33 GLU HG3 H 3.235 0.020 2 358 33 33 GLU C C 178.675 0.400 1 359 33 33 GLU CA C 58.491 0.400 1 360 33 33 GLU CB C 29.355 0.400 1 361 33 33 GLU CG C 36.124 0.400 1 362 33 33 GLU N N 124.395 0.400 1 363 34 34 ILE HA H 3.679 0.020 1 364 34 34 ILE HB H 2.012 0.020 1 365 34 34 ILE HG12 H 1.008 0.020 2 366 34 34 ILE HG13 H 1.605 0.020 2 367 34 34 ILE HG2 H 0.956 0.020 1 368 34 34 ILE HD1 H 0.815 0.020 1 369 34 34 ILE C C 177.895 0.400 1 370 34 34 ILE CA C 65.752 0.400 1 371 34 34 ILE CB C 37.506 0.400 1 372 34 34 ILE CG1 C 28.771 0.400 1 373 34 34 ILE CG2 C 17.196 0.400 1 374 34 34 ILE CD1 C 12.603 0.400 1 375 34 34 ILE N N 121.456 0.400 1 376 35 35 SER HA H 4.176 0.020 1 377 35 35 SER HB2 H 4.019 0.020 2 378 35 35 SER HB3 H 4.073 0.020 2 379 35 35 SER C C 176.977 0.400 1 380 35 35 SER CA C 62.515 0.400 1 381 35 35 SER CB C 62.422 0.400 1 382 35 35 SER N N 114.162 0.400 1 383 36 36 LYS HA H 4.085 0.020 1 384 36 36 LYS HB2 H 1.978 0.020 2 385 36 36 LYS HB3 H 1.583 0.020 2 386 36 36 LYS HG2 H 1.425 0.020 2 387 36 36 LYS HG3 H 1.652 0.020 2 388 36 36 LYS HD2 H 1.612 0.020 2 389 36 36 LYS HD3 H 1.610 0.020 2 390 36 36 LYS HE2 H 2.924 0.020 2 391 36 36 LYS HE3 H 2.939 0.020 2 392 36 36 LYS C C 179.331 0.400 1 393 36 36 LYS CA C 59.431 0.400 1 394 36 36 LYS CB C 32.601 0.400 1 395 36 36 LYS CG C 25.145 0.400 1 396 36 36 LYS CD C 28.780 0.400 1 397 36 36 LYS CE C 41.780 0.400 1 398 36 36 LYS N N 122.601 0.400 1 399 37 37 ARG HA H 4.220 0.020 1 400 37 37 ARG HB2 H 1.976 0.020 2 401 37 37 ARG HB3 H 1.706 0.020 2 402 37 37 ARG HG2 H 1.736 0.020 2 403 37 37 ARG HG3 H 1.807 0.020 2 404 37 37 ARG HD2 H 3.194 0.020 2 405 37 37 ARG HD3 H 3.223 0.020 2 406 37 37 ARG C C 179.087 0.400 1 407 37 37 ARG CA C 59.128 0.400 1 408 37 37 ARG CB C 29.904 0.400 1 409 37 37 ARG CG C 27.681 0.400 1 410 37 37 ARG CD C 43.112 0.400 1 411 37 37 ARG N N 120.938 0.400 1 412 38 38 LEU HA H 4.411 0.020 1 413 38 38 LEU HB2 H 2.204 0.020 2 414 38 38 LEU HB3 H 1.722 0.020 2 415 38 38 LEU HG H 2.422 0.020 1 416 38 38 LEU HD1 H 0.684 0.020 2 417 38 38 LEU HD2 H 0.590 0.020 2 418 38 38 LEU C C 179.548 0.400 1 419 38 38 LEU CA C 58.137 0.400 1 420 38 38 LEU CB C 41.701 0.400 1 421 38 38 LEU CG C 29.687 0.400 1 422 38 38 LEU CD1 C 26.680 0.400 1 423 38 38 LEU CD2 C 23.806 0.400 1 424 38 38 LEU N N 119.257 0.400 1 425 39 39 GLY HA2 H 3.968 0.020 1 426 39 39 GLY C C 176.038 0.400 1 427 39 39 GLY CA C 47.495 0.400 1 428 39 39 GLY N N 104.849 0.400 1 429 40 40 ALA HA H 4.188 0.020 1 430 40 40 ALA HB H 1.567 0.020 1 431 40 40 ALA C C 180.431 0.400 1 432 40 40 ALA CA C 54.604 0.400 1 433 40 40 ALA CB C 18.442 0.400 1 434 40 40 ALA N N 123.616 0.400 1 435 41 41 GLU HA H 4.051 0.020 1 436 41 41 GLU HB2 H 1.841 0.020 2 437 41 41 GLU HB3 H 1.750 0.020 2 438 41 41 GLU HG2 H 2.415 0.020 2 439 41 41 GLU HG3 H 2.636 0.020 2 440 41 41 GLU CA C 59.279 0.400 1 441 41 41 GLU CB C 29.278 0.400 1 442 41 41 GLU CG C 36.552 0.400 1 443 41 41 GLU N N 118.594 0.400 1 444 42 42 TRP HA H 3.595 0.020 1 445 42 42 TRP HB2 H 3.059 0.020 2 446 42 42 TRP HB3 H 3.336 0.020 2 447 42 42 TRP HD1 H 7.250 0.020 1 448 42 42 TRP HE3 H 5.565 0.020 1 449 42 42 TRP HZ2 H 7.140 0.020 1 450 42 42 TRP HZ3 H 6.067 0.020 1 451 42 42 TRP HH2 H 6.932 0.020 1 452 42 42 TRP C C 177.529 0.400 1 453 42 42 TRP CA C 59.221 0.400 1 454 42 42 TRP CB C 30.220 0.400 1 455 42 42 TRP CD1 C 130.845 0.400 1 456 42 42 TRP CE3 C 122.432 0.400 1 457 42 42 TRP CZ2 C 112.815 0.400 1 458 42 42 TRP CZ3 C 121.423 0.400 1 459 42 42 TRP CH2 C 127.062 0.400 1 460 42 42 TRP N N 121.111 0.400 1 461 43 43 LYS HA H 3.769 0.020 1 462 43 43 LYS HB2 H 1.847 0.020 2 463 43 43 LYS HB3 H 1.780 0.020 2 464 43 43 LYS HG2 H 1.657 0.020 2 465 43 43 LYS HG3 H 1.447 0.020 2 466 43 43 LYS HD2 H 1.566 0.020 2 467 43 43 LYS HD3 H 1.697 0.020 2 468 43 43 LYS HE2 H 2.909 0.020 2 469 43 43 LYS HE3 H 2.946 0.020 2 470 43 43 LYS C C 177.387 0.400 1 471 43 43 LYS CA C 58.347 0.400 1 472 43 43 LYS CB C 32.631 0.400 1 473 43 43 LYS CG C 25.341 0.400 1 474 43 43 LYS CD C 29.252 0.400 1 475 43 43 LYS CE C 42.120 0.400 1 476 43 43 LYS N N 114.076 0.400 1 477 44 44 LEU HA H 4.126 0.020 1 478 44 44 LEU HB2 H 1.756 0.020 2 479 44 44 LEU HB3 H 1.583 0.020 2 480 44 44 LEU HG H 1.576 0.020 1 481 44 44 LEU HD1 H 0.900 0.020 2 482 44 44 LEU HD2 H 0.803 0.020 2 483 44 44 LEU C C 177.529 0.400 1 484 44 44 LEU CA C 54.796 0.400 1 485 44 44 LEU CB C 42.385 0.400 1 486 44 44 LEU CG C 26.113 0.400 1 487 44 44 LEU CD1 C 25.380 0.400 1 488 44 44 LEU CD2 C 22.241 0.400 1 489 44 44 LEU N N 115.991 0.400 1 490 45 45 LEU HA H 4.121 0.020 1 491 45 45 LEU HB2 H 1.042 0.020 2 492 45 45 LEU HB3 H 1.064 0.020 2 493 45 45 LEU HG H 1.621 0.020 1 494 45 45 LEU HD1 H 0.590 0.020 2 495 45 45 LEU HD2 H 0.377 0.020 2 496 45 45 LEU C C 177.285 0.400 1 497 45 45 LEU CA C 55.198 0.400 1 498 45 45 LEU CB C 42.592 0.400 1 499 45 45 LEU CG C 26.770 0.400 1 500 45 45 LEU CD1 C 23.388 0.400 1 501 45 45 LEU CD2 C 25.254 0.400 1 502 45 45 LEU N N 121.326 0.400 1 503 46 46 SER HA H 4.314 0.020 1 504 46 46 SER HB2 H 4.022 0.020 2 505 46 46 SER HB3 H 3.968 0.020 2 506 46 46 SER C C 174.737 0.400 1 507 46 46 SER CA C 57.245 0.400 1 508 46 46 SER CB C 65.048 0.400 1 509 46 46 SER N N 120.111 0.400 1 510 47 47 GLU HA H 3.786 0.020 1 511 47 47 GLU HB2 H 2.027 0.020 2 512 47 47 GLU HB3 H 2.046 0.020 2 513 47 47 GLU HG2 H 2.330 0.020 2 514 47 47 GLU HG3 H 2.257 0.020 2 515 47 47 GLU C C 179.464 0.400 1 516 47 47 GLU CA C 59.854 0.400 1 517 47 47 GLU CB C 28.943 0.400 1 518 47 47 GLU CG C 36.103 0.400 1 519 47 47 GLU N N 120.571 0.400 1 520 48 48 THR HA H 3.207 0.020 1 521 48 48 THR HB H 3.676 0.020 1 522 48 48 THR HG2 H 1.218 0.020 1 523 48 48 THR C C 176.740 0.400 1 524 48 48 THR CA C 66.061 0.400 1 525 48 48 THR CB C 68.502 0.400 1 526 48 48 THR CG2 C 21.636 0.400 1 527 48 48 THR N N 113.289 0.400 1 528 49 49 GLU HA H 4.095 0.020 1 529 49 49 GLU HB2 H 2.168 0.020 2 530 49 49 GLU HB3 H 2.036 0.020 2 531 49 49 GLU HG2 H 2.286 0.020 2 532 49 49 GLU HG3 H 2.310 0.020 2 533 49 49 GLU C C 178.383 0.400 1 534 49 49 GLU CA C 58.511 0.400 1 535 49 49 GLU CB C 30.476 0.400 1 536 49 49 GLU CG C 37.855 0.400 1 537 49 49 GLU N N 121.759 0.400 1 538 50 50 LYS HA H 4.003 0.020 1 539 50 50 LYS HB2 H 1.555 0.020 2 540 50 50 LYS HB3 H 1.629 0.020 2 541 50 50 LYS HG2 H 1.062 0.020 2 542 50 50 LYS HG3 H -0.059 0.020 2 543 50 50 LYS HD2 H 0.878 0.020 2 544 50 50 LYS HD3 H 1.017 0.020 2 545 50 50 LYS HE2 H 1.720 0.020 2 546 50 50 LYS HE3 H 1.666 0.020 2 547 50 50 LYS CA C 58.923 0.400 1 548 50 50 LYS CB C 34.008 0.400 1 549 50 50 LYS CG C 26.885 0.400 1 550 50 50 LYS CD C 29.354 0.400 1 551 50 50 LYS CE C 41.864 0.400 1 552 50 50 LYS N N 115.605 0.400 1 553 51 51 ARG HA H 4.032 0.020 1 554 51 51 ARG HB2 H 2.054 0.020 2 555 51 51 ARG HB3 H 2.084 0.020 2 556 51 51 ARG HG2 H 1.741 0.020 2 557 51 51 ARG HG3 H 1.608 0.020 2 558 51 51 ARG HD2 H 3.240 0.020 2 559 51 51 ARG HD3 H 3.180 0.020 2 560 51 51 ARG CA C 60.709 0.400 1 561 51 51 ARG CB C 27.114 0.400 1 562 51 51 ARG CG C 26.852 0.400 1 563 51 51 ARG CD C 42.739 0.400 1 564 51 51 ARG N N 119.570 0.400 1 565 52 52 PRO HA H 4.301 0.020 1 566 52 52 PRO HB2 H 2.107 0.020 2 567 52 52 PRO HB3 H 1.034 0.020 2 568 52 52 PRO HG2 H 1.888 0.020 2 569 52 52 PRO HG3 H 1.776 0.020 2 570 52 52 PRO HD2 H 3.705 0.020 2 571 52 52 PRO HD3 H 3.591 0.020 2 572 52 52 PRO C C 179.426 0.400 1 573 52 52 PRO CA C 65.548 0.400 1 574 52 52 PRO CB C 30.695 0.400 1 575 52 52 PRO CG C 28.386 0.400 1 576 52 52 PRO CD C 49.343 0.400 1 577 53 53 PHE HA H 4.162 0.020 1 578 53 53 PHE HB2 H 3.294 0.020 2 579 53 53 PHE HB3 H 2.103 0.020 2 580 53 53 PHE HD1 H 7.479 0.020 1 581 53 53 PHE HD2 H 7.494 0.020 1 582 53 53 PHE HE1 H 7.685 0.020 1 583 53 53 PHE HE2 H 7.712 0.020 1 584 53 53 PHE HZ H 7.704 0.020 1 585 53 53 PHE C C 177.466 0.400 1 586 53 53 PHE CA C 60.739 0.400 1 587 53 53 PHE CB C 36.987 0.400 1 588 53 53 PHE CD1 C 131.669 0.400 1 589 53 53 PHE CD2 C 131.329 0.400 1 590 53 53 PHE CE1 C 133.002 0.400 1 591 53 53 PHE CE2 C 131.102 0.400 1 592 53 53 PHE CZ C 131.492 0.400 1 593 53 53 PHE N N 117.668 0.400 1 594 54 54 ILE HA H 3.740 0.020 1 595 54 54 ILE HB H 1.984 0.020 1 596 54 54 ILE HG12 H 1.090 0.020 2 597 54 54 ILE HG13 H 1.512 0.020 2 598 54 54 ILE HG2 H 0.876 0.020 1 599 54 54 ILE HD1 H 0.682 0.020 1 600 54 54 ILE C C 179.408 0.400 1 601 54 54 ILE CA C 65.302 0.400 1 602 54 54 ILE CB C 38.145 0.400 1 603 54 54 ILE CG1 C 28.509 0.400 1 604 54 54 ILE CG2 C 16.782 0.400 1 605 54 54 ILE CD1 C 15.932 0.400 1 606 54 54 ILE N N 123.179 0.400 1 607 55 55 ASP HA H 4.443 0.020 1 608 55 55 ASP HB2 H 2.696 0.020 2 609 55 55 ASP HB3 H 2.631 0.020 2 610 55 55 ASP CA C 57.654 0.400 1 611 55 55 ASP CB C 39.500 0.400 1 612 55 55 ASP N N 120.986 0.400 1 613 56 56 GLU HA H 4.609 0.020 1 614 56 56 GLU HB2 H 2.197 0.020 2 615 56 56 GLU HB3 H 1.980 0.020 2 616 56 56 GLU HG2 H 2.462 0.020 2 617 56 56 GLU HG3 H 2.221 0.020 2 618 56 56 GLU C C 177.905 0.400 1 619 56 56 GLU CA C 58.289 0.400 1 620 56 56 GLU CB C 28.913 0.400 1 621 56 56 GLU CG C 34.350 0.400 1 622 56 56 GLU N N 122.696 0.400 1 623 57 57 ALA HA H 4.009 0.020 1 624 57 57 ALA HB H 1.449 0.020 1 625 57 57 ALA C C 179.937 0.400 1 626 57 57 ALA CA C 55.645 0.400 1 627 57 57 ALA CB C 16.998 0.400 1 628 57 57 ALA N N 121.271 0.400 1 629 58 58 LYS HA H 4.042 0.020 1 630 58 58 LYS HB2 H 1.975 0.020 2 631 58 58 LYS HB3 H 2.009 0.020 2 632 58 58 LYS HG2 H 1.441 0.020 2 633 58 58 LYS HG3 H 1.729 0.020 2 634 58 58 LYS HD2 H 1.758 0.020 2 635 58 58 LYS HD3 H 1.610 0.020 2 636 58 58 LYS HE2 H 2.987 0.020 2 637 58 58 LYS HE3 H 2.930 0.020 2 638 58 58 LYS CA C 60.082 0.400 1 639 58 58 LYS CB C 32.440 0.400 1 640 58 58 LYS CG C 25.502 0.400 1 641 58 58 LYS CD C 29.468 0.400 1 642 58 58 LYS CE C 42.133 0.400 1 643 58 58 LYS N N 118.389 0.400 1 644 59 59 ARG HA H 4.040 0.020 1 645 59 59 ARG HB2 H 2.110 0.020 2 646 59 59 ARG HB3 H 1.923 0.020 2 647 59 59 ARG HG2 H 1.389 0.020 2 648 59 59 ARG HG3 H 1.706 0.020 2 649 59 59 ARG HD2 H 3.041 0.020 2 650 59 59 ARG HD3 H 3.372 0.020 2 651 59 59 ARG HE H 8.320 0.020 1 652 59 59 ARG C C 179.586 0.400 1 653 59 59 ARG CA C 59.590 0.400 1 654 59 59 ARG CB C 30.411 0.400 1 655 59 59 ARG CG C 28.057 0.400 1 656 59 59 ARG CD C 42.854 0.400 1 657 59 59 ARG N N 122.704 0.400 1 658 60 60 LEU HA H 4.037 0.020 1 659 60 60 LEU HB2 H 1.438 0.020 2 660 60 60 LEU HB3 H 1.954 0.020 2 661 60 60 LEU HG H 1.540 0.020 1 662 60 60 LEU HD1 H 0.938 0.020 2 663 60 60 LEU HD2 H 0.872 0.020 2 664 60 60 LEU C C 180.103 0.400 1 665 60 60 LEU CA C 57.525 0.400 1 666 60 60 LEU CB C 41.877 0.400 1 667 60 60 LEU CG C 26.770 0.400 1 668 60 60 LEU CD1 C 25.958 0.400 1 669 60 60 LEU CD2 C 22.253 0.400 1 670 60 60 LEU N N 119.412 0.400 1 671 61 61 ARG HA H 4.045 0.020 1 672 61 61 ARG HB2 H 1.790 0.020 2 673 61 61 ARG HB3 H 1.938 0.020 2 674 61 61 ARG HG2 H 1.661 0.020 2 675 61 61 ARG HG3 H 1.580 0.020 2 676 61 61 ARG HD2 H 3.254 0.020 2 677 61 61 ARG HD3 H 3.328 0.020 2 678 61 61 ARG C C 178.186 0.400 1 679 61 61 ARG CA C 59.451 0.400 1 680 61 61 ARG CB C 29.848 0.400 1 681 61 61 ARG CG C 27.310 0.400 1 682 61 61 ARG CD C 43.600 0.400 1 683 61 61 ARG N N 120.696 0.400 1 684 62 62 ALA HA H 4.203 0.020 1 685 62 62 ALA HB H 1.506 0.020 1 686 62 62 ALA C C 180.023 0.400 1 687 62 62 ALA CA C 54.447 0.400 1 688 62 62 ALA CB C 17.922 0.400 1 689 62 62 ALA N N 121.309 0.400 1 690 63 63 LEU HA H 4.091 0.020 1 691 63 63 LEU HB2 H 1.796 0.020 1 692 63 63 LEU HB3 H 1.612 0.020 1 693 63 63 LEU HG H 1.705 0.020 1 694 63 63 LEU HD1 H 0.869 0.020 2 695 63 63 LEU HD2 H 0.760 0.020 2 696 63 63 LEU C C 178.543 0.400 1 697 63 63 LEU CA C 57.172 0.400 1 698 63 63 LEU CB C 42.000 0.400 1 699 63 63 LEU CG C 26.715 0.400 1 700 63 63 LEU CD1 C 23.939 0.400 1 701 63 63 LEU CD2 C 24.100 0.400 1 702 63 63 LEU N N 119.205 0.400 1 703 64 64 HIS HA H 4.456 0.020 1 704 64 64 HIS HB2 H 3.182 0.020 2 705 64 64 HIS HB3 H 3.304 0.020 2 706 64 64 HIS HD2 H 6.999 0.020 1 707 64 64 HIS HE1 H 7.995 0.020 1 708 64 64 HIS C C 176.684 0.400 1 709 64 64 HIS CA C 58.117 0.400 1 710 64 64 HIS CB C 29.981 0.400 1 711 64 64 HIS CD2 C 117.385 0.400 1 712 64 64 HIS CE1 C 138.202 0.400 1 713 64 64 HIS N N 118.668 0.400 1 714 65 65 MET HA H 4.098 0.020 1 715 65 65 MET HB2 H 1.825 0.020 2 716 65 65 MET HB3 H 1.877 0.020 2 717 65 65 MET HG2 H 2.717 0.020 2 718 65 65 MET HG3 H 2.409 0.020 2 719 65 65 MET HE H 2.089 0.020 1 720 65 65 MET C C 175.782 0.400 1 721 65 65 MET CA C 56.954 0.400 1 722 65 65 MET CB C 32.235 0.400 1 723 65 65 MET CG C 32.185 0.400 1 724 65 65 MET CE C 17.239 0.400 1 725 65 65 MET N N 117.960 0.400 1 726 66 66 LYS HA H 4.280 0.020 1 727 66 66 LYS HB2 H 1.851 0.020 2 728 66 66 LYS HB3 H 1.780 0.020 2 729 66 66 LYS HG2 H 1.545 0.020 2 730 66 66 LYS HG3 H 1.419 0.020 2 731 66 66 LYS HD2 H 1.660 0.020 2 732 66 66 LYS HD3 H 1.610 0.020 2 733 66 66 LYS HE2 H 2.973 0.020 2 734 66 66 LYS HE3 H 2.930 0.020 2 735 66 66 LYS C C 179.120 0.400 1 736 66 66 LYS CA C 56.840 0.400 1 737 66 66 LYS CB C 32.623 0.400 1 738 66 66 LYS CG C 24.730 0.400 1 739 66 66 LYS CD C 28.780 0.400 1 740 66 66 LYS CE C 41.780 0.400 1 741 66 66 LYS N N 118.339 0.400 1 742 67 67 GLU HA H 4.242 0.020 1 743 67 67 GLU HB2 H 2.040 0.020 2 744 67 67 GLU HB3 H 1.425 0.020 2 745 67 67 GLU HG2 H 2.250 0.020 2 746 67 67 GLU HG3 H 2.419 0.020 2 747 67 67 GLU C C 175.923 0.400 1 748 67 67 GLU CA C 57.420 0.400 1 749 67 67 GLU CB C 32.769 0.400 1 750 67 67 GLU CG C 36.369 0.400 1 751 67 67 GLU N N 117.686 0.400 1 752 68 68 HIS HA H 4.460 0.020 1 753 68 68 HIS HB2 H 1.625 0.020 2 754 68 68 HIS HB3 H 1.751 0.020 2 755 68 68 HIS HD1 H 7.963 0.020 1 756 68 68 HIS HD2 H 7.080 0.020 1 757 68 68 HIS HE1 H 8.080 0.020 1 758 68 68 HIS CA C 53.604 0.400 1 759 68 68 HIS CB C 30.267 0.400 1 760 68 68 HIS CD2 C 121.616 0.400 1 761 68 68 HIS CE1 C 136.050 0.400 1 762 68 68 HIS N N 123.010 0.400 1 763 69 69 PRO HA H 4.418 0.020 1 764 69 69 PRO HB2 H 2.235 0.020 2 765 69 69 PRO HB3 H 1.765 0.020 2 766 69 69 PRO HG2 H 1.948 0.020 2 767 69 69 PRO HG3 H 1.912 0.020 2 768 69 69 PRO HD2 H 3.345 0.020 2 769 69 69 PRO HD3 H 3.613 0.020 2 770 69 69 PRO C C 176.656 0.400 1 771 69 69 PRO CA C 63.703 0.400 1 772 69 69 PRO CB C 31.944 0.400 1 773 69 69 PRO CG C 27.216 0.400 1 774 69 69 PRO CD C 50.152 0.400 1 775 70 70 ASP HA H 4.571 0.020 1 776 70 70 ASP HB2 H 2.670 0.020 2 777 70 70 ASP HB3 H 2.627 0.020 2 778 70 70 ASP C C 176.289 0.400 1 779 70 70 ASP CA C 53.996 0.400 1 780 70 70 ASP CB C 40.806 0.400 1 781 70 70 ASP N N 119.377 0.400 1 782 71 71 TYR HA H 4.448 0.020 1 783 71 71 TYR HB2 H 3.021 0.020 2 784 71 71 TYR HB3 H 2.963 0.020 2 785 71 71 TYR HD1 H 7.062 0.020 1 786 71 71 TYR HD2 H 7.062 0.020 1 787 71 71 TYR HE1 H 6.693 0.020 1 788 71 71 TYR HE2 H 6.705 0.020 1 789 71 71 TYR C C 175.806 0.400 1 790 71 71 TYR CA C 58.121 0.400 1 791 71 71 TYR CB C 38.284 0.400 1 792 71 71 TYR CE1 C 117.922 0.400 1 793 71 71 TYR CE2 C 117.907 0.400 1 794 71 71 TYR N N 121.385 0.400 1 795 72 72 LYS HA H 4.133 0.020 1 796 72 72 LYS HB2 H 1.588 0.020 2 797 72 72 LYS HB3 H 1.562 0.020 2 798 72 72 LYS HG2 H 1.332 0.020 2 799 72 72 LYS HG3 H 1.173 0.020 2 800 72 72 LYS HD2 H 1.665 0.020 2 801 72 72 LYS HD3 H 1.610 0.020 2 802 72 72 LYS HE2 H 2.950 0.020 2 803 72 72 LYS HE3 H 2.930 0.020 2 804 72 72 LYS C C 175.650 0.400 1 805 72 72 LYS CA C 56.324 0.400 1 806 72 72 LYS CB C 32.839 0.400 1 807 72 72 LYS CG C 24.179 0.400 1 808 72 72 LYS CD C 28.780 0.400 1 809 72 72 LYS CE C 41.780 0.400 1 810 72 72 LYS N N 122.710 0.400 1 811 73 73 TYR HA H 4.437 0.020 1 812 73 73 TYR HB2 H 2.957 0.020 2 813 73 73 TYR HB3 H 2.910 0.020 2 814 73 73 TYR HD1 H 7.094 0.020 1 815 73 73 TYR HD2 H 7.078 0.020 1 816 73 73 TYR HE1 H 6.772 0.020 1 817 73 73 TYR HE2 H 6.754 0.020 1 818 73 73 TYR C C 175.162 0.400 1 819 73 73 TYR CA C 57.815 0.400 1 820 73 73 TYR CB C 38.417 0.400 1 821 73 73 TYR CD1 C 133.003 0.400 1 822 73 73 TYR CD2 C 132.260 0.400 1 823 73 73 TYR CE1 C 118.000 0.400 1 824 73 73 TYR CE2 C 117.910 0.400 1 825 73 73 TYR N N 121.080 0.400 1 826 74 74 ARG HA H 4.513 0.020 1 827 74 74 ARG HB2 H 1.944 0.020 2 828 74 74 ARG HB3 H 1.628 0.020 2 829 74 74 ARG HG2 H 1.401 0.020 2 830 74 74 ARG HG3 H 1.478 0.020 2 831 74 74 ARG HD2 H 3.126 0.020 2 832 74 74 ARG HD3 H 3.152 0.020 2 833 74 74 ARG CA C 53.376 0.400 1 834 74 74 ARG CB C 30.325 0.400 1 835 74 74 ARG CG C 26.760 0.400 1 836 74 74 ARG CD C 43.393 0.400 1 837 74 74 ARG N N 125.248 0.400 1 838 75 75 PRO HA H 4.330 0.020 1 839 75 75 PRO HB2 H 2.251 0.020 2 840 75 75 PRO HB3 H 1.844 0.020 2 841 75 75 PRO HG2 H 1.518 0.020 2 842 75 75 PRO HG3 H 1.949 0.020 2 843 75 75 PRO HD2 H 3.640 0.020 2 844 75 75 PRO HD3 H 3.630 0.020 2 845 75 75 PRO C C 177.116 0.400 1 846 75 75 PRO CA C 62.382 0.400 1 847 75 75 PRO CB C 31.683 0.400 1 848 75 75 PRO CG C 26.936 0.400 1 849 75 75 PRO CD C 50.280 0.400 1 850 76 76 ARG HA H 4.269 0.020 1 851 76 76 ARG HB2 H 2.139 0.020 2 852 76 76 ARG HB3 H 1.780 0.020 2 853 76 76 ARG HG2 H 1.642 0.020 2 854 76 76 ARG HG3 H 1.573 0.020 2 855 76 76 ARG HD2 H 3.405 0.020 2 856 76 76 ARG HD3 H 3.034 0.020 2 857 76 76 ARG C C 177.167 0.400 1 858 76 76 ARG CA C 56.559 0.400 1 859 76 76 ARG CB C 30.660 0.400 1 860 76 76 ARG CG C 24.239 0.400 1 861 76 76 ARG CD C 43.100 0.400 1 862 76 76 ARG N N 121.158 0.400 1 863 77 77 ARG HA H 4.270 0.020 1 864 77 77 ARG HB2 H 1.798 0.020 2 865 77 77 ARG HB3 H 2.251 0.020 2 866 77 77 ARG HG2 H 1.636 0.020 2 867 77 77 ARG HG3 H 1.580 0.020 2 868 77 77 ARG HD2 H 3.215 0.020 2 869 77 77 ARG HD3 H 3.117 0.020 2 870 77 77 ARG C C 175.892 0.400 1 871 77 77 ARG CA C 56.950 0.400 1 872 77 77 ARG CB C 32.639 0.400 1 873 77 77 ARG CG C 27.310 0.400 1 874 77 77 ARG CD C 41.852 0.400 1 875 77 77 ARG N N 119.622 0.400 1 876 78 78 LYS HA H 4.345 0.020 1 877 78 78 LYS HB2 H 1.822 0.020 2 878 78 78 LYS HB3 H 1.780 0.020 2 879 78 78 LYS HG2 H 1.456 0.020 2 880 78 78 LYS HG3 H 1.560 0.020 2 881 78 78 LYS HD2 H 1.758 0.020 2 882 78 78 LYS HD3 H 1.610 0.020 2 883 78 78 LYS HE2 H 3.092 0.020 2 884 78 78 LYS HE3 H 2.930 0.020 2 885 78 78 LYS C C 178.459 0.400 1 886 78 78 LYS CA C 56.322 0.400 1 887 78 78 LYS CB C 32.830 0.400 1 888 78 78 LYS CG C 24.910 0.400 1 889 78 78 LYS CD C 28.780 0.400 1 890 78 78 LYS CE C 41.780 0.400 1 891 78 78 LYS N N 124.167 0.400 1 892 79 79 THR HA H 4.311 0.020 1 893 79 79 THR HB H 4.181 0.020 1 894 79 79 THR HG2 H 1.178 0.020 1 895 79 79 THR CA C 61.647 0.400 1 896 79 79 THR CB C 69.955 0.400 1 897 79 79 THR CG2 C 21.678 0.400 1 898 79 79 THR N N 116.350 0.400 1 899 80 80 LYS HA H 4.368 0.020 1 900 80 80 LYS HB2 H 1.790 0.020 2 901 80 80 LYS HB3 H 1.761 0.020 2 902 80 80 LYS HG2 H 1.463 0.020 2 903 80 80 LYS HG3 H 1.370 0.020 2 904 80 80 LYS HD2 H 1.760 0.020 2 905 80 80 LYS HD3 H 1.610 0.020 2 906 80 80 LYS HE2 H 3.022 0.020 2 907 80 80 LYS HE3 H 2.930 0.020 2 908 80 80 LYS CA C 56.589 0.400 1 909 80 80 LYS CB C 32.830 0.400 1 910 80 80 LYS CG C 24.910 0.400 1 911 80 80 LYS CD C 28.780 0.400 1 912 80 80 LYS CE C 41.780 0.400 1 913 80 80 LYS N N 124.353 0.400 1 914 81 81 THR HA H 4.314 0.020 1 915 81 81 THR HB H 4.206 0.020 1 916 81 81 THR HG2 H 1.180 0.020 1 917 81 81 THR CA C 63.275 0.400 1 918 81 81 THR CB C 70.158 0.400 1 919 81 81 THR CG2 C 21.839 0.400 1 920 81 81 THR N N 121.147 0.400 1 stop_ save_