data_10252 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the HMG_box domain of thymus high mobility group box protein TOX from mouse ; _BMRB_accession_number 10252 _BMRB_flat_file_name bmr10252.str _Entry_type new _Submission_date 2008-11-20 _Accession_date 2008-11-20 _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 Li H. . . 2 Saito K. . . 3 Koshiba S. . . 4 Inoue M. . . 5 Kigawa T. . . 6 Yokoyama S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 519 "13C chemical shifts" 394 "15N chemical shifts" 90 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-11-20 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the HMG_box domain of thymus high mobility group box protein TOX from mouse ; _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 Li H. . . 2 Saito K. . . 3 Koshiba S. . . 4 Inoue M. . . 5 Kigawa T. . . 6 Yokoyama S. . . stop_ _Journal_abbreviation . _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 'thymus high mobility group box protein TOX' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'HMG box' $entity_1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'HMG box' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 102 _Mol_residue_sequence ; GSSGSSGKKKKKKDPNEPQK PVSAYALFFRDTQAAIKGQN PNATFGEVSKIVASMWDGLG EEQKQVYKKKTEAAKKEYLK QLAAYRASLVSKSYTDSGPS SG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 LYS 9 LYS 10 LYS 11 LYS 12 LYS 13 LYS 14 ASP 15 PRO 16 ASN 17 GLU 18 PRO 19 GLN 20 LYS 21 PRO 22 VAL 23 SER 24 ALA 25 TYR 26 ALA 27 LEU 28 PHE 29 PHE 30 ARG 31 ASP 32 THR 33 GLN 34 ALA 35 ALA 36 ILE 37 LYS 38 GLY 39 GLN 40 ASN 41 PRO 42 ASN 43 ALA 44 THR 45 PHE 46 GLY 47 GLU 48 VAL 49 SER 50 LYS 51 ILE 52 VAL 53 ALA 54 SER 55 MET 56 TRP 57 ASP 58 GLY 59 LEU 60 GLY 61 GLU 62 GLU 63 GLN 64 LYS 65 GLN 66 VAL 67 TYR 68 LYS 69 LYS 70 LYS 71 THR 72 GLU 73 ALA 74 ALA 75 LYS 76 LYS 77 GLU 78 TYR 79 LEU 80 LYS 81 GLN 82 LEU 83 ALA 84 ALA 85 TYR 86 ARG 87 ALA 88 SER 89 LEU 90 VAL 91 SER 92 LYS 93 SER 94 TYR 95 THR 96 ASP 97 SER 98 GLY 99 PRO 100 SER 101 SER 102 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 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 2CO9 "Solution Structure Of The Hmg_box Domain Of Thymus High Mobility Group Box Protein Tox From Mouse" 100.00 102 100.00 100.00 7.38e-65 DBJ BAA34528 "KIAA0808 protein [Homo sapiens]" 81.37 530 97.59 100.00 1.91e-35 DBJ BAC26568 "unnamed protein product [Mus musculus]" 81.37 526 100.00 100.00 7.76e-36 DBJ BAC30091 "unnamed protein product [Mus musculus]" 81.37 526 100.00 100.00 9.64e-36 DBJ BAG11241 "thymocyte selection-associated high mobility group box [synthetic construct]" 81.37 526 97.59 100.00 1.92e-35 DBJ BAG63663 "unnamed protein product [Homo sapiens]" 81.37 276 97.59 100.00 2.10e-42 EMBL CAF93289 "unnamed protein product, partial [Tetraodon nigroviridis]" 73.53 448 97.33 97.33 7.57e-43 EMBL CBY16474 "CD19-ligand protein [Homo sapiens]" 81.37 487 97.59 100.00 8.97e-35 GB AAH16665 "Thymocyte selection-associated high mobility group box [Homo sapiens]" 81.37 526 97.59 100.00 1.92e-35 GB AAH80732 "Thymocyte selection-associated high mobility group box [Mus musculus]" 81.37 526 100.00 100.00 6.97e-36 GB AAI47900 "TOX protein [Bos taurus]" 81.37 527 97.59 100.00 3.45e-35 GB AAI66269 "LOC100158584 protein [Xenopus (Silurana) tropicalis]" 75.49 580 97.40 98.70 3.29e-44 GB AAL78656 "thymus high mobility group box protein TOX [Mus musculus]" 81.37 526 100.00 100.00 7.76e-36 REF NP_001095566 "thymocyte selection-associated high mobility group box protein TOX [Bos taurus]" 81.37 527 97.59 100.00 3.45e-35 REF NP_001102124 "thymocyte selection-associated high mobility group box protein TOX [Rattus norvegicus]" 81.37 525 98.80 98.80 1.23e-35 REF NP_001121484 "TOX high mobility group box family member 3 [Xenopus (Silurana) tropicalis]" 75.49 580 97.40 98.70 3.29e-44 REF NP_001248418 "thymocyte selection-associated high mobility group box protein TOX [Macaca mulatta]" 81.37 526 97.59 100.00 2.14e-35 REF NP_055544 "thymocyte selection-associated high mobility group box protein TOX [Homo sapiens]" 81.37 526 97.59 100.00 1.92e-35 SP O94900 "RecName: Full=Thymocyte selection-associated high mobility group box protein TOX; AltName: Full=Thymus high mobility group box " 81.37 526 97.59 100.00 1.92e-35 SP Q66JW3 "RecName: Full=Thymocyte selection-associated high mobility group box protein TOX; AltName: Full=Thymus high mobility group box " 81.37 526 100.00 100.00 7.76e-36 TPG DAA22741 "TPA: thymus high mobility group box protein TOX [Bos taurus]" 81.37 527 97.59 100.00 3.45e-35 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 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_type _Vector_name $entity_1 'Cell free synthesis' . . . . plasmid P040719-05 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.28 mM '[U-13C; U-15N]' d-Tris-HCl 20 mM . NaCl 100 mM . d-DTT 1 mM . NaN3 0.02 % . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name XWINNMR _Version 2.6 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version 20031121 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, B. A.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name Kujira _Version 0.913 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name CYANA _Version 2.0.17 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task 'structure solution' refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic 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 H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.0 . 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_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 13C-separated NOESY' '3D 15N-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'HMG box' _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 12 12 LYS HA H 4.317 0.030 1 2 12 12 LYS HB2 H 1.807 0.030 1 3 12 12 LYS HB3 H 1.807 0.030 1 4 12 12 LYS HG2 H 1.433 0.030 1 5 12 12 LYS HG3 H 1.433 0.030 1 6 12 12 LYS C C 176.329 0.300 1 7 12 12 LYS CA C 56.223 0.300 1 8 12 12 LYS CB C 33.117 0.300 1 9 12 12 LYS CD C 29.204 0.300 1 10 12 12 LYS CE C 42.246 0.300 1 11 12 12 LYS CG C 24.683 0.300 1 12 13 13 LYS H H 8.394 0.030 1 13 13 13 LYS HA H 4.273 0.030 1 14 13 13 LYS HB2 H 1.748 0.030 2 15 13 13 LYS HB3 H 1.823 0.030 2 16 13 13 LYS HG2 H 1.444 0.030 1 17 13 13 LYS HG3 H 1.444 0.030 1 18 13 13 LYS C C 175.990 0.300 1 19 13 13 LYS CA C 56.222 0.300 1 20 13 13 LYS CB C 33.223 0.300 1 21 13 13 LYS CD C 29.204 0.300 1 22 13 13 LYS CE C 42.246 0.300 1 23 13 13 LYS CG C 24.683 0.300 1 24 13 13 LYS N N 123.900 0.300 1 25 14 14 ASP H H 8.625 0.030 1 26 14 14 ASP HA H 4.902 0.030 1 27 14 14 ASP HB2 H 2.623 0.030 2 28 14 14 ASP HB3 H 2.912 0.030 2 29 14 14 ASP CA C 51.958 0.300 1 30 14 14 ASP CB C 41.422 0.300 1 31 14 14 ASP N N 124.861 0.300 1 32 15 15 PRO HA H 4.442 0.030 1 33 15 15 PRO HB2 H 2.344 0.030 2 34 15 15 PRO HB3 H 2.023 0.030 2 35 15 15 PRO HD2 H 3.921 0.030 1 36 15 15 PRO HD3 H 3.921 0.030 1 37 15 15 PRO HG2 H 2.012 0.030 2 38 15 15 PRO HG3 H 2.063 0.030 2 39 15 15 PRO C C 176.634 0.300 1 40 15 15 PRO CA C 63.606 0.300 1 41 15 15 PRO CB C 32.323 0.300 1 42 15 15 PRO CD C 50.974 0.300 1 43 15 15 PRO CG C 27.129 0.300 1 44 16 16 ASN H H 8.414 0.030 1 45 16 16 ASN HA H 4.683 0.030 1 46 16 16 ASN HB2 H 2.843 0.030 1 47 16 16 ASN HB3 H 2.843 0.030 1 48 16 16 ASN HD21 H 7.801 0.030 2 49 16 16 ASN HD22 H 6.994 0.030 2 50 16 16 ASN C C 174.365 0.300 1 51 16 16 ASN CA C 52.946 0.300 1 52 16 16 ASN CB C 39.266 0.300 1 53 16 16 ASN N N 116.873 0.300 1 54 16 16 ASN ND2 N 114.190 0.300 1 55 17 17 GLU H H 7.712 0.030 1 56 17 17 GLU HA H 3.233 0.030 1 57 17 17 GLU HB2 H 1.704 0.030 2 58 17 17 GLU HB3 H 1.793 0.030 2 59 17 17 GLU HG2 H 2.163 0.030 2 60 17 17 GLU HG3 H 1.982 0.030 2 61 17 17 GLU C C 174.415 0.300 1 62 17 17 GLU CA C 54.423 0.300 1 63 17 17 GLU CB C 29.911 0.300 1 64 17 17 GLU CG C 35.799 0.300 1 65 17 17 GLU N N 122.673 0.300 1 66 18 18 PRO HA H 4.384 0.030 1 67 18 18 PRO HB2 H 2.391 0.030 2 68 18 18 PRO HB3 H 1.923 0.030 2 69 18 18 PRO HD2 H 3.333 0.030 2 70 18 18 PRO HD3 H 3.113 0.030 2 71 18 18 PRO HG2 H 1.743 0.030 1 72 18 18 PRO HG3 H 1.743 0.030 1 73 18 18 PRO CA C 62.896 0.300 1 74 18 18 PRO CB C 31.963 0.300 1 75 18 18 PRO CD C 50.398 0.300 1 76 18 18 PRO CG C 27.623 0.300 1 77 19 19 GLN H H 8.654 0.030 1 78 19 19 GLN HA H 4.293 0.030 1 79 19 19 GLN HB2 H 1.937 0.030 2 80 19 19 GLN HB3 H 2.017 0.030 2 81 19 19 GLN HE21 H 6.890 0.030 2 82 19 19 GLN HE22 H 7.550 0.030 2 83 19 19 GLN HG2 H 2.403 0.030 1 84 19 19 GLN HG3 H 2.403 0.030 1 85 19 19 GLN C C 175.384 0.300 1 86 19 19 GLN CA C 55.057 0.300 1 87 19 19 GLN CB C 29.793 0.300 1 88 19 19 GLN CG C 33.893 0.300 1 89 19 19 GLN N N 122.106 0.300 1 90 19 19 GLN NE2 N 113.711 0.300 1 91 20 20 LYS H H 8.383 0.030 1 92 20 20 LYS HA H 3.393 0.030 1 93 20 20 LYS HB2 H 1.525 0.030 2 94 20 20 LYS HB3 H 1.482 0.030 2 95 20 20 LYS HD2 H 1.613 0.030 1 96 20 20 LYS HD3 H 1.613 0.030 1 97 20 20 LYS HE2 H 3.003 0.030 1 98 20 20 LYS HE3 H 3.003 0.030 1 99 20 20 LYS HG2 H 1.303 0.030 2 100 20 20 LYS HG3 H 1.211 0.030 2 101 20 20 LYS C C 174.706 0.300 1 102 20 20 LYS CA C 54.951 0.300 1 103 20 20 LYS CB C 31.802 0.300 1 104 20 20 LYS CD C 29.465 0.300 1 105 20 20 LYS CE C 42.159 0.300 1 106 20 20 LYS CG C 25.133 0.300 1 107 20 20 LYS N N 124.861 0.300 1 108 21 21 PRO HA H 4.500 0.030 1 109 21 21 PRO HB2 H 2.233 0.030 2 110 21 21 PRO HB3 H 1.911 0.030 2 111 21 21 PRO HD2 H 3.033 0.030 1 112 21 21 PRO HD3 H 3.033 0.030 1 113 21 21 PRO HG2 H 1.793 0.030 2 114 21 21 PRO HG3 H 1.713 0.030 2 115 21 21 PRO C C 176.741 0.300 1 116 21 21 PRO CA C 62.396 0.300 1 117 21 21 PRO CB C 32.392 0.300 1 118 21 21 PRO CD C 49.945 0.300 1 119 21 21 PRO CG C 27.458 0.300 1 120 22 22 VAL H H 7.850 0.030 1 121 22 22 VAL HA H 4.303 0.030 1 122 22 22 VAL HB H 2.233 0.030 1 123 22 22 VAL HG1 H 0.962 0.030 1 124 22 22 VAL HG2 H 0.913 0.030 1 125 22 22 VAL C C 175.615 0.300 1 126 22 22 VAL CA C 60.967 0.300 1 127 22 22 VAL CB C 32.342 0.300 1 128 22 22 VAL CG1 C 21.538 0.300 2 129 22 22 VAL CG2 C 18.643 0.300 2 130 22 22 VAL N N 115.924 0.300 1 131 23 23 SER H H 8.125 0.030 1 132 23 23 SER HA H 4.433 0.030 1 133 23 23 SER HB2 H 4.061 0.030 2 134 23 23 SER HB3 H 4.413 0.030 2 135 23 23 SER C C 173.516 0.300 1 136 23 23 SER CA C 57.590 0.300 1 137 23 23 SER CB C 65.578 0.300 1 138 23 23 SER N N 116.922 0.300 1 139 24 24 ALA H H 8.707 0.030 1 140 24 24 ALA HA H 4.046 0.030 1 141 24 24 ALA HB H 1.603 0.030 1 142 24 24 ALA C C 178.727 0.300 1 143 24 24 ALA CA C 55.971 0.300 1 144 24 24 ALA CB C 18.505 0.300 1 145 24 24 ALA N N 123.025 0.300 1 146 25 25 TYR H H 8.119 0.030 1 147 25 25 TYR HA H 2.678 0.030 1 148 25 25 TYR HB2 H 2.288 0.030 2 149 25 25 TYR HB3 H 2.202 0.030 2 150 25 25 TYR HD1 H 6.054 0.030 1 151 25 25 TYR HD2 H 6.054 0.030 1 152 25 25 TYR HE1 H 6.585 0.030 1 153 25 25 TYR HE2 H 6.585 0.030 1 154 25 25 TYR C C 176.253 0.300 1 155 25 25 TYR CA C 60.281 0.300 1 156 25 25 TYR CB C 37.951 0.300 1 157 25 25 TYR CD1 C 132.949 0.300 1 158 25 25 TYR CD2 C 132.949 0.300 1 159 25 25 TYR CE1 C 117.219 0.300 1 160 25 25 TYR CE2 C 117.219 0.300 1 161 25 25 TYR N N 115.954 0.300 1 162 26 26 ALA H H 7.742 0.030 1 163 26 26 ALA HA H 3.758 0.030 1 164 26 26 ALA HB H 1.442 0.030 1 165 26 26 ALA C C 181.489 0.300 1 166 26 26 ALA CA C 54.859 0.300 1 167 26 26 ALA CB C 18.029 0.300 1 168 26 26 ALA N N 121.384 0.300 1 169 27 27 LEU H H 7.991 0.030 1 170 27 27 LEU HA H 4.023 0.030 1 171 27 27 LEU HB2 H 2.213 0.030 2 172 27 27 LEU HB3 H 1.814 0.030 2 173 27 27 LEU HD1 H 1.043 0.030 1 174 27 27 LEU HD2 H 0.903 0.030 1 175 27 27 LEU HG H 1.923 0.030 1 176 27 27 LEU C C 178.625 0.300 1 177 27 27 LEU CA C 57.876 0.300 1 178 27 27 LEU CB C 42.103 0.300 1 179 27 27 LEU CD1 C 25.793 0.300 2 180 27 27 LEU CD2 C 23.347 0.300 2 181 27 27 LEU CG C 26.423 0.300 1 182 27 27 LEU N N 120.626 0.300 1 183 28 28 PHE H H 7.706 0.030 1 184 28 28 PHE HA H 3.653 0.030 1 185 28 28 PHE HB2 H 2.492 0.030 2 186 28 28 PHE HB3 H 2.013 0.030 2 187 28 28 PHE HD1 H 6.823 0.030 1 188 28 28 PHE HD2 H 6.823 0.030 1 189 28 28 PHE HE1 H 7.612 0.030 1 190 28 28 PHE HE2 H 7.612 0.030 1 191 28 28 PHE HZ H 7.225 0.030 1 192 28 28 PHE C C 178.640 0.300 1 193 28 28 PHE CA C 61.653 0.300 1 194 28 28 PHE CB C 39.060 0.300 1 195 28 28 PHE CD1 C 131.879 0.300 1 196 28 28 PHE CD2 C 131.879 0.300 1 197 28 28 PHE CE1 C 132.084 0.300 1 198 28 28 PHE CE2 C 132.084 0.300 1 199 28 28 PHE CZ C 129.581 0.300 1 200 28 28 PHE N N 122.656 0.300 1 201 29 29 PHE H H 9.246 0.030 1 202 29 29 PHE HA H 3.483 0.030 1 203 29 29 PHE HB2 H 3.083 0.030 2 204 29 29 PHE HB3 H 2.323 0.030 2 205 29 29 PHE HD1 H 7.054 0.030 1 206 29 29 PHE HD2 H 7.054 0.030 1 207 29 29 PHE HE1 H 7.233 0.030 1 208 29 29 PHE HE2 H 7.233 0.030 1 209 29 29 PHE HZ H 7.053 0.030 1 210 29 29 PHE C C 177.478 0.300 1 211 29 29 PHE CA C 61.126 0.300 1 212 29 29 PHE CB C 38.837 0.300 1 213 29 29 PHE CD1 C 132.408 0.300 1 214 29 29 PHE CD2 C 132.408 0.300 1 215 29 29 PHE CE1 C 130.907 0.300 1 216 29 29 PHE CE2 C 130.907 0.300 1 217 29 29 PHE CZ C 129.902 0.300 1 218 29 29 PHE N N 123.986 0.300 1 219 30 30 ARG H H 8.044 0.030 1 220 30 30 ARG HA H 4.046 0.030 1 221 30 30 ARG HB2 H 2.143 0.030 2 222 30 30 ARG HB3 H 2.063 0.030 2 223 30 30 ARG HD2 H 3.222 0.030 1 224 30 30 ARG HD3 H 3.222 0.030 1 225 30 30 ARG HG2 H 1.750 0.030 2 226 30 30 ARG HG3 H 1.960 0.030 2 227 30 30 ARG C C 179.156 0.300 1 228 30 30 ARG CA C 59.542 0.300 1 229 30 30 ARG CB C 30.053 0.300 1 230 30 30 ARG CD C 43.985 0.300 1 231 30 30 ARG CG C 26.718 0.300 1 232 30 30 ARG N N 119.141 0.300 1 233 31 31 ASP H H 7.712 0.030 1 234 31 31 ASP HA H 4.523 0.030 1 235 31 31 ASP HB2 H 2.753 0.030 1 236 31 31 ASP HB3 H 2.753 0.030 1 237 31 31 ASP C C 177.850 0.300 1 238 31 31 ASP CA C 56.516 0.300 1 239 31 31 ASP CB C 40.664 0.300 1 240 31 31 ASP N N 118.527 0.300 1 241 32 32 THR H H 7.704 0.030 1 242 32 32 THR HA H 3.953 0.030 1 243 32 32 THR HB H 3.263 0.030 1 244 32 32 THR HG2 H 0.891 0.030 1 245 32 32 THR C C 175.637 0.300 1 246 32 32 THR CA C 65.030 0.300 1 247 32 32 THR CB C 69.195 0.300 1 248 32 32 THR CG2 C 22.278 0.300 1 249 32 32 THR N N 115.935 0.300 1 250 33 33 GLN H H 8.361 0.030 1 251 33 33 GLN HA H 3.373 0.030 1 252 33 33 GLN HB2 H 1.698 0.030 2 253 33 33 GLN HB3 H 1.481 0.030 2 254 33 33 GLN HE21 H 7.383 0.030 2 255 33 33 GLN HE22 H 6.801 0.030 2 256 33 33 GLN HG2 H 2.222 0.030 1 257 33 33 GLN HG3 H 2.222 0.030 1 258 33 33 GLN C C 176.526 0.300 1 259 33 33 GLN CA C 60.000 0.300 1 260 33 33 GLN CB C 26.827 0.300 1 261 33 33 GLN CG C 32.985 0.300 1 262 33 33 GLN N N 120.539 0.300 1 263 33 33 GLN NE2 N 109.682 0.300 1 264 34 34 ALA H H 8.053 0.030 1 265 34 34 ALA HA H 3.964 0.030 1 266 34 34 ALA HB H 1.404 0.030 1 267 34 34 ALA C C 180.762 0.300 1 268 34 34 ALA CA C 55.338 0.300 1 269 34 34 ALA CB C 17.724 0.300 1 270 34 34 ALA N N 120.505 0.300 1 271 35 35 ALA H H 7.763 0.030 1 272 35 35 ALA HA H 4.135 0.030 1 273 35 35 ALA HB H 1.471 0.030 1 274 35 35 ALA C C 180.801 0.300 1 275 35 35 ALA CA C 54.635 0.300 1 276 35 35 ALA CB C 17.888 0.300 1 277 35 35 ALA N N 122.109 0.300 1 278 36 36 ILE H H 7.673 0.030 1 279 36 36 ILE HA H 3.753 0.030 1 280 36 36 ILE HB H 1.853 0.030 1 281 36 36 ILE HD1 H 0.673 0.030 1 282 36 36 ILE HG12 H 1.323 0.030 2 283 36 36 ILE HG13 H 1.433 0.030 2 284 36 36 ILE HG2 H 0.892 0.030 1 285 36 36 ILE C C 179.213 0.300 1 286 36 36 ILE CA C 62.955 0.300 1 287 36 36 ILE CB C 36.388 0.300 1 288 36 36 ILE CD1 C 11.888 0.300 1 289 36 36 ILE CG1 C 27.813 0.300 1 290 36 36 ILE CG2 C 18.640 0.300 1 291 36 36 ILE N N 118.252 0.300 1 292 37 37 LYS H H 8.444 0.030 1 293 37 37 LYS HA H 3.982 0.030 1 294 37 37 LYS HB2 H 1.873 0.030 2 295 37 37 LYS HB3 H 1.813 0.030 2 296 37 37 LYS HD2 H 1.642 0.030 2 297 37 37 LYS HD3 H 1.793 0.030 2 298 37 37 LYS HE2 H 3.023 0.030 1 299 37 37 LYS HE3 H 3.023 0.030 1 300 37 37 LYS HG2 H 1.553 0.030 2 301 37 37 LYS HG3 H 1.483 0.030 2 302 37 37 LYS C C 178.872 0.300 1 303 37 37 LYS CA C 58.715 0.300 1 304 37 37 LYS CB C 31.802 0.300 1 305 37 37 LYS CD C 28.856 0.300 1 306 37 37 LYS CE C 42.012 0.300 1 307 37 37 LYS CG C 25.113 0.300 1 308 37 37 LYS N N 121.415 0.300 1 309 38 38 GLY H H 7.873 0.030 1 310 38 38 GLY HA2 H 3.849 0.030 1 311 38 38 GLY HA3 H 3.849 0.030 1 312 38 38 GLY C C 175.341 0.300 1 313 38 38 GLY CA C 46.490 0.300 1 314 38 38 GLY N N 104.723 0.300 1 315 39 39 GLN H H 7.288 0.030 1 316 39 39 GLN HA H 4.313 0.030 1 317 39 39 GLN HB2 H 2.200 0.030 2 318 39 39 GLN HB3 H 2.033 0.030 2 319 39 39 GLN HE21 H 7.414 0.030 2 320 39 39 GLN HE22 H 6.782 0.030 2 321 39 39 GLN HG2 H 2.513 0.030 2 322 39 39 GLN HG3 H 2.453 0.030 2 323 39 39 GLN C C 175.814 0.300 1 324 39 39 GLN CA C 56.482 0.300 1 325 39 39 GLN CB C 30.074 0.300 1 326 39 39 GLN CG C 34.036 0.300 1 327 39 39 GLN N N 117.295 0.300 1 328 39 39 GLN NE2 N 111.199 0.300 1 329 40 40 ASN H H 7.780 0.030 1 330 40 40 ASN HA H 5.159 0.030 1 331 40 40 ASN HB2 H 2.658 0.030 1 332 40 40 ASN HB3 H 2.658 0.030 1 333 40 40 ASN HD21 H 7.349 0.030 2 334 40 40 ASN HD22 H 7.617 0.030 2 335 40 40 ASN C C 172.428 0.300 1 336 40 40 ASN CA C 50.877 0.300 1 337 40 40 ASN CB C 39.595 0.300 1 338 40 40 ASN N N 115.989 0.300 1 339 40 40 ASN ND2 N 114.426 0.300 1 340 41 41 PRO HA H 4.523 0.030 1 341 41 41 PRO HB2 H 1.963 0.030 2 342 41 41 PRO HB3 H 2.403 0.030 2 343 41 41 PRO HD2 H 3.733 0.030 2 344 41 41 PRO HD3 H 3.403 0.030 2 345 41 41 PRO HG2 H 1.943 0.030 2 346 41 41 PRO HG3 H 2.054 0.030 2 347 41 41 PRO C C 177.550 0.300 1 348 41 41 PRO CA C 64.837 0.300 1 349 41 41 PRO CB C 32.073 0.300 1 350 41 41 PRO CD C 50.419 0.300 1 351 41 41 PRO CG C 27.205 0.300 1 352 42 42 ASN H H 8.363 0.030 1 353 42 42 ASN HA H 4.853 0.030 1 354 42 42 ASN HB2 H 2.983 0.030 2 355 42 42 ASN HB3 H 2.733 0.030 2 356 42 42 ASN HD21 H 6.998 0.030 2 357 42 42 ASN HD22 H 7.647 0.030 2 358 42 42 ASN C C 175.387 0.300 1 359 42 42 ASN CA C 52.753 0.300 1 360 42 42 ASN CB C 38.879 0.300 1 361 42 42 ASN N N 114.677 0.300 1 362 42 42 ASN ND2 N 113.774 0.300 1 363 43 43 ALA H H 7.533 0.030 1 364 43 43 ALA HA H 4.443 0.030 1 365 43 43 ALA HB H 1.381 0.030 1 366 43 43 ALA C C 178.490 0.300 1 367 43 43 ALA CA C 52.647 0.300 1 368 43 43 ALA CB C 19.314 0.300 1 369 43 43 ALA N N 124.307 0.300 1 370 44 44 THR H H 8.698 0.030 1 371 44 44 THR HA H 4.482 0.030 1 372 44 44 THR HB H 4.780 0.030 1 373 44 44 THR HG2 H 1.433 0.030 1 374 44 44 THR C C 175.408 0.300 1 375 44 44 THR CA C 60.791 0.300 1 376 44 44 THR CB C 71.516 0.300 1 377 44 44 THR CG2 C 21.988 0.300 1 378 44 44 THR N N 114.309 0.300 1 379 45 45 PHE HA H 4.303 0.030 1 380 45 45 PHE HB2 H 3.054 0.030 2 381 45 45 PHE HB3 H 3.391 0.030 2 382 45 45 PHE HD1 H 7.333 0.030 1 383 45 45 PHE HD2 H 7.333 0.030 1 384 45 45 PHE CA C 61.982 0.300 1 385 45 45 PHE CB C 38.942 0.300 1 386 45 45 PHE CD1 C 131.668 0.300 1 387 45 45 PHE CD2 C 131.668 0.300 1 388 46 46 GLY HA2 H 3.962 0.030 2 389 46 46 GLY HA3 H 3.745 0.030 2 390 46 46 GLY C C 176.621 0.300 1 391 46 46 GLY CA C 46.930 0.300 1 392 47 47 GLU H H 7.692 0.030 1 393 47 47 GLU HA H 4.053 0.030 1 394 47 47 GLU HB2 H 2.331 0.030 2 395 47 47 GLU HB3 H 2.003 0.030 2 396 47 47 GLU HG2 H 2.343 0.030 2 397 47 47 GLU HG3 H 2.293 0.030 2 398 47 47 GLU C C 179.472 0.300 1 399 47 47 GLU CA C 59.296 0.300 1 400 47 47 GLU CB C 29.769 0.300 1 401 47 47 GLU CG C 37.078 0.300 1 402 47 47 GLU N N 123.040 0.300 1 403 48 48 VAL H H 8.504 0.030 1 404 48 48 VAL HA H 3.413 0.030 1 405 48 48 VAL HB H 2.144 0.030 1 406 48 48 VAL HG1 H 0.748 0.030 1 407 48 48 VAL HG2 H 0.963 0.030 1 408 48 48 VAL C C 177.640 0.300 1 409 48 48 VAL CA C 67.159 0.300 1 410 48 48 VAL CB C 31.820 0.300 1 411 48 48 VAL CG1 C 21.274 0.300 2 412 48 48 VAL CG2 C 23.629 0.300 2 413 48 48 VAL N N 120.194 0.300 1 414 49 49 SER H H 8.442 0.030 1 415 49 49 SER HA H 4.093 0.030 1 416 49 49 SER HB2 H 3.873 0.030 2 417 49 49 SER HB3 H 3.803 0.030 2 418 49 49 SER C C 176.016 0.300 1 419 49 49 SER CA C 62.500 0.300 1 420 49 49 SER CB C 62.653 0.300 1 421 49 49 SER N N 113.484 0.300 1 422 50 50 LYS H H 7.474 0.030 1 423 50 50 LYS HA H 4.132 0.030 1 424 50 50 LYS HB2 H 1.960 0.030 1 425 50 50 LYS HB3 H 1.960 0.030 1 426 50 50 LYS HD2 H 1.717 0.030 1 427 50 50 LYS HD3 H 1.717 0.030 1 428 50 50 LYS HE2 H 3.114 0.030 2 429 50 50 LYS HE3 H 2.954 0.030 2 430 50 50 LYS HG2 H 1.474 0.030 2 431 50 50 LYS HG3 H 1.622 0.030 2 432 50 50 LYS C C 179.463 0.300 1 433 50 50 LYS CA C 59.525 0.300 1 434 50 50 LYS CB C 32.606 0.300 1 435 50 50 LYS CD C 29.267 0.300 1 436 50 50 LYS CE C 42.258 0.300 1 437 50 50 LYS CG C 25.113 0.300 1 438 50 50 LYS N N 120.865 0.300 1 439 51 51 ILE H H 7.853 0.030 1 440 51 51 ILE HA H 3.793 0.030 1 441 51 51 ILE HB H 1.913 0.030 1 442 51 51 ILE HD1 H 0.793 0.030 1 443 51 51 ILE HG12 H 1.051 0.030 2 444 51 51 ILE HG13 H 1.843 0.030 2 445 51 51 ILE HG2 H 0.943 0.030 1 446 51 51 ILE C C 179.105 0.300 1 447 51 51 ILE CA C 65.488 0.300 1 448 51 51 ILE CB C 38.603 0.300 1 449 51 51 ILE CD1 C 13.340 0.300 1 450 51 51 ILE CG1 C 28.943 0.300 1 451 51 51 ILE CG2 C 17.929 0.300 1 452 51 51 ILE N N 121.720 0.300 1 453 52 52 VAL H H 8.703 0.030 1 454 52 52 VAL HA H 3.659 0.030 1 455 52 52 VAL HB H 2.103 0.030 1 456 52 52 VAL HG1 H 0.958 0.030 1 457 52 52 VAL HG2 H 0.523 0.030 1 458 52 52 VAL C C 178.262 0.300 1 459 52 52 VAL CA C 67.388 0.300 1 460 52 52 VAL CB C 31.185 0.300 1 461 52 52 VAL CG1 C 23.511 0.300 2 462 52 52 VAL CG2 C 22.671 0.300 2 463 52 52 VAL N N 121.006 0.300 1 464 53 53 ALA H H 8.343 0.030 1 465 53 53 ALA HA H 4.412 0.030 1 466 53 53 ALA HB H 1.564 0.030 1 467 53 53 ALA C C 180.884 0.300 1 468 53 53 ALA CA C 56.271 0.300 1 469 53 53 ALA CB C 17.888 0.300 1 470 53 53 ALA N N 122.645 0.300 1 471 54 54 SER H H 7.905 0.030 1 472 54 54 SER HA H 4.415 0.030 1 473 54 54 SER HB2 H 4.105 0.030 1 474 54 54 SER HB3 H 4.105 0.030 1 475 54 54 SER C C 177.818 0.300 1 476 54 54 SER CA C 61.635 0.300 1 477 54 54 SER CB C 62.947 0.300 1 478 54 54 SER N N 114.062 0.300 1 479 55 55 MET H H 8.553 0.030 1 480 55 55 MET HA H 4.194 0.030 1 481 55 55 MET HB2 H 2.533 0.030 2 482 55 55 MET HB3 H 2.663 0.030 2 483 55 55 MET HE H 2.152 0.030 1 484 55 55 MET HG2 H 2.636 0.030 2 485 55 55 MET HG3 H 2.954 0.030 2 486 55 55 MET C C 179.156 0.300 1 487 55 55 MET CA C 59.190 0.300 1 488 55 55 MET CB C 33.551 0.300 1 489 55 55 MET CE C 16.725 0.300 1 490 55 55 MET CG C 32.227 0.300 1 491 55 55 MET N N 123.394 0.300 1 492 56 56 TRP H H 8.864 0.030 1 493 56 56 TRP HA H 3.899 0.030 1 494 56 56 TRP HB2 H 3.423 0.030 2 495 56 56 TRP HB3 H 3.523 0.030 2 496 56 56 TRP HD1 H 7.243 0.030 1 497 56 56 TRP HE1 H 10.093 0.030 1 498 56 56 TRP HE3 H 6.000 0.030 1 499 56 56 TRP HH2 H 6.973 0.030 1 500 56 56 TRP HZ2 H 7.473 0.030 1 501 56 56 TRP HZ3 H 6.350 0.030 1 502 56 56 TRP C C 178.213 0.300 1 503 56 56 TRP CA C 59.806 0.300 1 504 56 56 TRP CB C 30.281 0.300 1 505 56 56 TRP CD1 C 128.327 0.300 1 506 56 56 TRP CE3 C 121.561 0.300 1 507 56 56 TRP CH2 C 123.491 0.300 1 508 56 56 TRP CZ2 C 113.480 0.300 1 509 56 56 TRP CZ3 C 121.561 0.300 1 510 56 56 TRP N N 121.428 0.300 1 511 56 56 TRP NE1 N 128.558 0.300 1 512 57 57 ASP H H 8.061 0.030 1 513 57 57 ASP HA H 4.253 0.030 1 514 57 57 ASP HB2 H 2.713 0.030 2 515 57 57 ASP HB3 H 2.813 0.030 2 516 57 57 ASP C C 178.103 0.300 1 517 57 57 ASP CA C 57.186 0.300 1 518 57 57 ASP CB C 40.705 0.300 1 519 57 57 ASP N N 117.661 0.300 1 520 58 58 GLY H H 7.481 0.030 1 521 58 58 GLY HA2 H 4.202 0.030 2 522 58 58 GLY HA3 H 3.672 0.030 2 523 58 58 GLY C C 174.062 0.300 1 524 58 58 GLY CA C 44.872 0.300 1 525 58 58 GLY N N 103.794 0.300 1 526 59 59 LEU H H 7.153 0.030 1 527 59 59 LEU HA H 4.123 0.030 1 528 59 59 LEU HB2 H 1.493 0.030 2 529 59 59 LEU HB3 H 1.273 0.030 2 530 59 59 LEU HD1 H 0.712 0.030 1 531 59 59 LEU HD2 H 0.693 0.030 1 532 59 59 LEU HG H 1.895 0.030 1 533 59 59 LEU C C 177.880 0.300 1 534 59 59 LEU CA C 55.114 0.300 1 535 59 59 LEU CB C 43.149 0.300 1 536 59 59 LEU CD1 C 24.744 0.300 2 537 59 59 LEU CD2 C 24.218 0.300 2 538 59 59 LEU CG C 26.243 0.300 1 539 59 59 LEU N N 123.874 0.300 1 540 60 60 GLY H H 8.523 0.030 1 541 60 60 GLY HA2 H 4.091 0.030 2 542 60 60 GLY HA3 H 3.993 0.030 2 543 60 60 GLY C C 174.634 0.300 1 544 60 60 GLY CA C 44.995 0.300 1 545 60 60 GLY N N 110.475 0.300 1 546 61 61 GLU H H 8.743 0.030 1 547 61 61 GLU HA H 3.873 0.030 1 548 61 61 GLU HB2 H 2.064 0.030 2 549 61 61 GLU HB3 H 1.973 0.030 2 550 61 61 GLU HG2 H 2.363 0.030 2 551 61 61 GLU HG3 H 2.316 0.030 2 552 61 61 GLU C C 178.841 0.300 1 553 61 61 GLU CA C 59.577 0.300 1 554 61 61 GLU CB C 29.299 0.300 1 555 61 61 GLU CG C 35.598 0.300 1 556 61 61 GLU N N 122.609 0.300 1 557 62 62 GLU H H 9.063 0.030 1 558 62 62 GLU HA H 4.033 0.030 1 559 62 62 GLU HB2 H 2.053 0.030 2 560 62 62 GLU HB3 H 2.003 0.030 2 561 62 62 GLU HG2 H 2.288 0.030 2 562 62 62 GLU HG3 H 2.343 0.030 2 563 62 62 GLU C C 179.086 0.300 1 564 62 62 GLU CA C 59.841 0.300 1 565 62 62 GLU CB C 28.660 0.300 1 566 62 62 GLU CG C 36.749 0.300 1 567 62 62 GLU N N 118.089 0.300 1 568 63 63 GLN H H 7.563 0.030 1 569 63 63 GLN HA H 4.282 0.030 1 570 63 63 GLN HB2 H 2.177 0.030 2 571 63 63 GLN HB3 H 2.299 0.030 2 572 63 63 GLN HE21 H 7.666 0.030 2 573 63 63 GLN HE22 H 6.987 0.030 2 574 63 63 GLN HG2 H 2.609 0.030 2 575 63 63 GLN HG3 H 2.503 0.030 2 576 63 63 GLN C C 179.406 0.300 1 577 63 63 GLN CA C 59.050 0.300 1 578 63 63 GLN CB C 29.089 0.300 1 579 63 63 GLN CG C 35.233 0.300 1 580 63 63 GLN N N 118.216 0.300 1 581 63 63 GLN NE2 N 112.846 0.300 1 582 64 64 LYS H H 8.193 0.030 1 583 64 64 LYS HA H 3.933 0.030 1 584 64 64 LYS HB2 H 1.701 0.030 2 585 64 64 LYS HB3 H 1.491 0.030 2 586 64 64 LYS HD2 H 1.111 0.030 2 587 64 64 LYS HD3 H 0.963 0.030 2 588 64 64 LYS HE2 H 1.878 0.030 2 589 64 64 LYS HE3 H 1.723 0.030 2 590 64 64 LYS HG2 H -0.077 0.030 2 591 64 64 LYS HG3 H 0.934 0.030 2 592 64 64 LYS C C 179.858 0.300 1 593 64 64 LYS CA C 60.774 0.300 1 594 64 64 LYS CB C 33.100 0.300 1 595 64 64 LYS CD C 29.490 0.300 1 596 64 64 LYS CE C 41.936 0.300 1 597 64 64 LYS CG C 26.269 0.300 1 598 64 64 LYS N N 119.928 0.300 1 599 65 65 GLN H H 8.459 0.030 1 600 65 65 GLN HA H 4.056 0.030 1 601 65 65 GLN HB2 H 2.214 0.030 2 602 65 65 GLN HB3 H 2.325 0.030 2 603 65 65 GLN HE21 H 7.678 0.030 2 604 65 65 GLN HE22 H 6.882 0.030 2 605 65 65 GLN HG2 H 2.558 0.030 2 606 65 65 GLN HG3 H 2.599 0.030 2 607 65 65 GLN C C 177.751 0.300 1 608 65 65 GLN CA C 58.891 0.300 1 609 65 65 GLN CB C 28.167 0.300 1 610 65 65 GLN CG C 33.973 0.300 1 611 65 65 GLN N N 117.874 0.300 1 612 65 65 GLN NE2 N 111.967 0.300 1 613 66 66 VAL H H 7.408 0.030 1 614 66 66 VAL HA H 3.653 0.030 1 615 66 66 VAL HB H 2.148 0.030 1 616 66 66 VAL HG1 H 1.143 0.030 1 617 66 66 VAL HG2 H 0.702 0.030 1 618 66 66 VAL C C 178.900 0.300 1 619 66 66 VAL CA C 66.860 0.300 1 620 66 66 VAL CB C 31.784 0.300 1 621 66 66 VAL CG1 C 22.413 0.300 2 622 66 66 VAL CG2 C 20.716 0.300 2 623 66 66 VAL N N 119.348 0.300 1 624 67 67 TYR H H 7.229 0.030 1 625 67 67 TYR HA H 4.151 0.030 1 626 67 67 TYR HB2 H 3.477 0.030 2 627 67 67 TYR HB3 H 3.351 0.030 2 628 67 67 TYR HD1 H 7.418 0.030 1 629 67 67 TYR HD2 H 7.418 0.030 1 630 67 67 TYR HE1 H 7.055 0.030 1 631 67 67 TYR HE2 H 7.055 0.030 1 632 67 67 TYR C C 178.776 0.300 1 633 67 67 TYR CA C 63.307 0.300 1 634 67 67 TYR CB C 39.308 0.300 1 635 67 67 TYR CD1 C 133.015 0.300 1 636 67 67 TYR CD2 C 133.015 0.300 1 637 67 67 TYR CE1 C 118.555 0.300 1 638 67 67 TYR CE2 C 118.555 0.300 1 639 67 67 TYR N N 117.638 0.300 1 640 68 68 LYS H H 8.554 0.030 1 641 68 68 LYS HA H 4.195 0.030 1 642 68 68 LYS HB2 H 2.148 0.030 2 643 68 68 LYS HB3 H 1.990 0.030 2 644 68 68 LYS HD2 H 1.783 0.030 1 645 68 68 LYS HD3 H 1.783 0.030 1 646 68 68 LYS HG2 H 1.570 0.030 2 647 68 68 LYS HG3 H 1.713 0.030 2 648 68 68 LYS C C 179.468 0.300 1 649 68 68 LYS CA C 60.703 0.300 1 650 68 68 LYS CB C 32.154 0.300 1 651 68 68 LYS CD C 29.760 0.300 1 652 68 68 LYS CE C 42.094 0.300 1 653 68 68 LYS CG C 25.793 0.300 1 654 68 68 LYS N N 121.795 0.300 1 655 69 69 LYS H H 8.883 0.030 1 656 69 69 LYS HA H 4.171 0.030 1 657 69 69 LYS HB2 H 2.043 0.030 2 658 69 69 LYS HB3 H 1.953 0.030 2 659 69 69 LYS HD2 H 1.733 0.030 1 660 69 69 LYS HD3 H 1.733 0.030 1 661 69 69 LYS HE2 H 3.003 0.030 1 662 69 69 LYS HE3 H 3.003 0.030 1 663 69 69 LYS HG2 H 1.553 0.030 2 664 69 69 LYS HG3 H 1.722 0.030 2 665 69 69 LYS C C 180.214 0.300 1 666 69 69 LYS CA C 59.824 0.300 1 667 69 69 LYS CB C 32.072 0.300 1 668 69 69 LYS CD C 29.185 0.300 1 669 69 69 LYS CE C 42.258 0.300 1 670 69 69 LYS CG C 25.753 0.300 1 671 69 69 LYS N N 120.539 0.300 1 672 70 70 LYS H H 7.791 0.030 1 673 70 70 LYS HA H 4.211 0.030 1 674 70 70 LYS HB2 H 2.051 0.030 2 675 70 70 LYS HB3 H 1.933 0.030 2 676 70 70 LYS HD2 H 1.506 0.030 2 677 70 70 LYS HD3 H 1.702 0.030 2 678 70 70 LYS HE2 H 2.833 0.030 1 679 70 70 LYS HE3 H 2.833 0.030 1 680 70 70 LYS HG2 H 1.503 0.030 2 681 70 70 LYS HG3 H 1.712 0.030 2 682 70 70 LYS C C 179.985 0.300 1 683 70 70 LYS CA C 60.017 0.300 1 684 70 70 LYS CB C 33.200 0.300 1 685 70 70 LYS CD C 29.834 0.300 1 686 70 70 LYS CE C 41.929 0.300 1 687 70 70 LYS CG C 25.814 0.300 1 688 70 70 LYS N N 119.946 0.300 1 689 71 71 THR H H 8.002 0.030 1 690 71 71 THR HA H 4.301 0.030 1 691 71 71 THR HB H 4.436 0.030 1 692 71 71 THR HG2 H 1.443 0.030 1 693 71 71 THR C C 176.462 0.300 1 694 71 71 THR CA C 66.402 0.300 1 695 71 71 THR CB C 68.949 0.300 1 696 71 71 THR CG2 C 21.741 0.300 1 697 71 71 THR N N 116.183 0.300 1 698 72 72 GLU H H 8.295 0.030 1 699 72 72 GLU HA H 4.143 0.030 1 700 72 72 GLU HB2 H 2.242 0.030 2 701 72 72 GLU HB3 H 2.193 0.030 2 702 72 72 GLU HG2 H 2.493 0.030 2 703 72 72 GLU HG3 H 2.417 0.030 2 704 72 72 GLU C C 179.498 0.300 1 705 72 72 GLU CA C 59.665 0.300 1 706 72 72 GLU CB C 29.400 0.300 1 707 72 72 GLU CG C 36.356 0.300 1 708 72 72 GLU N N 123.438 0.300 1 709 73 73 ALA H H 8.063 0.030 1 710 73 73 ALA HA H 4.262 0.030 1 711 73 73 ALA HB H 1.600 0.030 1 712 73 73 ALA C C 180.639 0.300 1 713 73 73 ALA CA C 55.268 0.300 1 714 73 73 ALA CB C 17.824 0.300 1 715 73 73 ALA N N 122.231 0.300 1 716 74 74 ALA H H 8.093 0.030 1 717 74 74 ALA HA H 4.320 0.030 1 718 74 74 ALA HB H 1.673 0.030 1 719 74 74 ALA C C 181.394 0.300 1 720 74 74 ALA CA C 54.904 0.300 1 721 74 74 ALA CB C 18.313 0.300 1 722 74 74 ALA N N 121.882 0.300 1 723 75 75 LYS H H 8.661 0.030 1 724 75 75 LYS HA H 4.053 0.030 1 725 75 75 LYS HB2 H 2.083 0.030 2 726 75 75 LYS HB3 H 2.143 0.030 2 727 75 75 LYS HE2 H 3.003 0.030 2 728 75 75 LYS HG2 H 1.493 0.030 2 729 75 75 LYS HG3 H 1.713 0.030 2 730 75 75 LYS C C 178.096 0.300 1 731 75 75 LYS CA C 60.510 0.300 1 732 75 75 LYS CB C 32.236 0.300 1 733 75 75 LYS CD C 29.678 0.300 1 734 75 75 LYS CE C 42.176 0.300 1 735 75 75 LYS CG C 25.713 0.300 1 736 75 75 LYS N N 121.652 0.300 1 737 76 76 LYS H H 7.855 0.030 1 738 76 76 LYS HA H 4.110 0.030 1 739 76 76 LYS HB2 H 2.039 0.030 1 740 76 76 LYS HB3 H 2.039 0.030 1 741 76 76 LYS HG2 H 1.535 0.030 1 742 76 76 LYS HG3 H 1.535 0.030 1 743 76 76 LYS C C 179.822 0.300 1 744 76 76 LYS CA C 59.993 0.300 1 745 76 76 LYS CB C 32.401 0.300 1 746 76 76 LYS CD C 29.514 0.300 1 747 76 76 LYS CE C 42.258 0.300 1 748 76 76 LYS CG C 25.567 0.300 1 749 76 76 LYS N N 119.219 0.300 1 750 77 77 GLU H H 7.880 0.030 1 751 77 77 GLU HA H 4.233 0.030 1 752 77 77 GLU HB2 H 2.176 0.030 1 753 77 77 GLU HB3 H 2.176 0.030 1 754 77 77 GLU HG2 H 2.401 0.030 2 755 77 77 GLU HG3 H 2.453 0.030 2 756 77 77 GLU C C 178.358 0.300 1 757 77 77 GLU CA C 58.980 0.300 1 758 77 77 GLU CB C 29.235 0.300 1 759 77 77 GLU CG C 35.453 0.300 1 760 77 77 GLU N N 119.640 0.300 1 761 78 78 TYR H H 8.391 0.030 1 762 78 78 TYR HA H 4.413 0.030 1 763 78 78 TYR HB2 H 3.283 0.030 2 764 78 78 TYR HB3 H 3.243 0.030 2 765 78 78 TYR HD1 H 7.083 0.030 1 766 78 78 TYR HD2 H 7.083 0.030 1 767 78 78 TYR HE1 H 6.636 0.030 1 768 78 78 TYR HE2 H 6.636 0.030 1 769 78 78 TYR C C 176.737 0.300 1 770 78 78 TYR CA C 60.809 0.300 1 771 78 78 TYR CB C 38.239 0.300 1 772 78 78 TYR CD1 C 133.806 0.300 1 773 78 78 TYR CD2 C 133.806 0.300 1 774 78 78 TYR CE1 C 117.798 0.300 1 775 78 78 TYR CE2 C 117.798 0.300 1 776 78 78 TYR N N 121.464 0.300 1 777 79 79 LEU H H 8.203 0.030 1 778 79 79 LEU HA H 3.764 0.030 1 779 79 79 LEU HB2 H 1.973 0.030 2 780 79 79 LEU HB3 H 1.503 0.030 2 781 79 79 LEU HD1 H 1.023 0.030 1 782 79 79 LEU HD2 H 0.965 0.030 1 783 79 79 LEU HG H 2.073 0.030 1 784 79 79 LEU C C 180.728 0.300 1 785 79 79 LEU CA C 58.170 0.300 1 786 79 79 LEU CB C 41.445 0.300 1 787 79 79 LEU CD1 C 25.732 0.300 2 788 79 79 LEU CD2 C 22.443 0.300 2 789 79 79 LEU CG C 27.131 0.300 1 790 79 79 LEU N N 118.433 0.300 1 791 80 80 LYS H H 7.523 0.030 1 792 80 80 LYS HA H 4.134 0.030 1 793 80 80 LYS HB2 H 2.039 0.030 1 794 80 80 LYS HB3 H 2.039 0.030 1 795 80 80 LYS HD2 H 1.763 0.030 1 796 80 80 LYS HD3 H 1.763 0.030 1 797 80 80 LYS HE2 H 3.003 0.030 1 798 80 80 LYS HE3 H 3.003 0.030 1 799 80 80 LYS HG2 H 1.653 0.030 2 800 80 80 LYS HG3 H 1.429 0.030 2 801 80 80 LYS C C 179.804 0.300 1 802 80 80 LYS CA C 59.630 0.300 1 803 80 80 LYS CB C 32.400 0.300 1 804 80 80 LYS CD C 29.514 0.300 1 805 80 80 LYS CE C 42.094 0.300 1 806 80 80 LYS CG C 24.883 0.300 1 807 80 80 LYS N N 120.723 0.300 1 808 81 81 GLN H H 8.473 0.030 1 809 81 81 GLN HA H 4.144 0.030 1 810 81 81 GLN HB2 H 2.232 0.030 2 811 81 81 GLN HB3 H 2.081 0.030 2 812 81 81 GLN HE21 H 6.837 0.030 2 813 81 81 GLN HE22 H 7.789 0.030 2 814 81 81 GLN HG2 H 2.713 0.030 2 815 81 81 GLN HG3 H 2.503 0.030 2 816 81 81 GLN C C 179.906 0.300 1 817 81 81 GLN CA C 58.628 0.300 1 818 81 81 GLN CB C 28.273 0.300 1 819 81 81 GLN CG C 33.707 0.300 1 820 81 81 GLN N N 120.899 0.300 1 821 81 81 GLN NE2 N 111.451 0.300 1 822 82 82 LEU H H 9.233 0.030 1 823 82 82 LEU HA H 3.963 0.030 1 824 82 82 LEU HB2 H 1.602 0.030 2 825 82 82 LEU HB3 H 1.014 0.030 2 826 82 82 LEU HD1 H 0.849 0.030 1 827 82 82 LEU HD2 H 0.903 0.030 1 828 82 82 LEU HG H 1.425 0.030 1 829 82 82 LEU C C 178.293 0.300 1 830 82 82 LEU CA C 57.959 0.300 1 831 82 82 LEU CB C 42.044 0.300 1 832 82 82 LEU CD1 C 24.816 0.300 2 833 82 82 LEU CD2 C 23.347 0.300 2 834 82 82 LEU CG C 26.539 0.300 1 835 82 82 LEU N N 123.463 0.300 1 836 83 83 ALA H H 7.732 0.030 1 837 83 83 ALA HA H 4.223 0.030 1 838 83 83 ALA HB H 1.551 0.030 1 839 83 83 ALA C C 180.853 0.300 1 840 83 83 ALA CA C 54.944 0.300 1 841 83 83 ALA CB C 17.765 0.300 1 842 83 83 ALA N N 120.956 0.300 1 843 84 84 ALA H H 7.716 0.030 1 844 84 84 ALA HA H 4.135 0.030 1 845 84 84 ALA HB H 1.541 0.030 1 846 84 84 ALA C C 180.256 0.300 1 847 84 84 ALA CA C 55.234 0.300 1 848 84 84 ALA CB C 17.806 0.300 1 849 84 84 ALA N N 121.082 0.300 1 850 85 85 TYR H H 8.453 0.030 1 851 85 85 TYR HA H 4.310 0.030 1 852 85 85 TYR HB2 H 3.170 0.030 2 853 85 85 TYR HB3 H 3.272 0.030 2 854 85 85 TYR HD1 H 7.064 0.030 1 855 85 85 TYR HD2 H 7.064 0.030 1 856 85 85 TYR HE1 H 6.785 0.030 1 857 85 85 TYR HE2 H 6.785 0.030 1 858 85 85 TYR C C 178.538 0.300 1 859 85 85 TYR CA C 60.862 0.300 1 860 85 85 TYR CB C 38.444 0.300 1 861 85 85 TYR CD1 C 133.063 0.300 1 862 85 85 TYR CD2 C 133.063 0.300 1 863 85 85 TYR CE1 C 118.500 0.300 1 864 85 85 TYR CE2 C 118.500 0.300 1 865 85 85 TYR N N 121.359 0.300 1 866 86 86 ARG H H 8.734 0.030 1 867 86 86 ARG HA H 3.713 0.030 1 868 86 86 ARG HB2 H 1.893 0.030 1 869 86 86 ARG HB3 H 1.893 0.030 1 870 86 86 ARG HD2 H 3.184 0.030 1 871 86 86 ARG HD3 H 3.184 0.030 1 872 86 86 ARG HG2 H 1.723 0.030 2 873 86 86 ARG HG3 H 2.002 0.030 2 874 86 86 ARG C C 178.962 0.300 1 875 86 86 ARG CA C 59.454 0.300 1 876 86 86 ARG CB C 29.605 0.300 1 877 86 86 ARG CD C 43.656 0.300 1 878 86 86 ARG CG C 28.363 0.300 1 879 86 86 ARG N N 119.740 0.300 1 880 87 87 ALA H H 7.853 0.030 1 881 87 87 ALA HA H 4.195 0.030 1 882 87 87 ALA HB H 1.491 0.030 1 883 87 87 ALA C C 179.605 0.300 1 884 87 87 ALA CA C 54.353 0.300 1 885 87 87 ALA CB C 17.971 0.300 1 886 87 87 ALA N N 120.667 0.300 1 887 88 88 SER H H 7.763 0.030 1 888 88 88 SER HA H 4.347 0.030 1 889 88 88 SER HB2 H 3.994 0.030 1 890 88 88 SER HB3 H 3.994 0.030 1 891 88 88 SER C C 175.219 0.300 1 892 88 88 SER CA C 60.158 0.300 1 893 88 88 SER CB C 63.440 0.300 1 894 88 88 SER N N 114.332 0.300 1 895 89 89 LEU H H 7.344 0.030 1 896 89 89 LEU HA H 4.163 0.030 1 897 89 89 LEU HB2 H 1.663 0.030 2 898 89 89 LEU HB3 H 1.483 0.030 2 899 89 89 LEU HD1 H 0.721 0.030 1 900 89 89 LEU HD2 H 0.673 0.030 1 901 89 89 LEU HG H 1.463 0.030 1 902 89 89 LEU C C 178.335 0.300 1 903 89 89 LEU CA C 56.059 0.300 1 904 89 89 LEU CB C 42.062 0.300 1 905 89 89 LEU CD1 C 25.007 0.300 2 906 89 89 LEU CD2 C 22.278 0.300 2 907 89 89 LEU CG C 26.143 0.300 1 908 89 89 LEU N N 121.862 0.300 1 909 90 90 VAL H H 7.533 0.030 1 910 90 90 VAL HA H 4.063 0.030 1 911 90 90 VAL HB H 2.173 0.030 1 912 90 90 VAL HG1 H 1.003 0.030 1 913 90 90 VAL HG2 H 0.963 0.030 1 914 90 90 VAL C C 176.743 0.300 1 915 90 90 VAL CA C 63.183 0.300 1 916 90 90 VAL CB C 32.318 0.300 1 917 90 90 VAL CG1 C 20.880 0.300 2 918 90 90 VAL CG2 C 21.283 0.300 2 919 90 90 VAL N N 117.748 0.300 1 920 91 91 SER H H 8.059 0.030 1 921 91 91 SER HA H 4.415 0.030 1 922 91 91 SER HB2 H 3.879 0.030 1 923 91 91 SER HB3 H 3.879 0.030 1 924 91 91 SER C C 174.854 0.300 1 925 91 91 SER CA C 58.861 0.300 1 926 91 91 SER CB C 63.810 0.300 1 927 91 91 SER N N 117.663 0.300 1 928 92 92 LYS H H 8.158 0.030 1 929 92 92 LYS HA H 4.329 0.030 1 930 92 92 LYS HB2 H 1.771 0.030 1 931 92 92 LYS HB3 H 1.771 0.030 1 932 92 92 LYS C C 176.528 0.300 1 933 92 92 LYS CA C 56.551 0.300 1 934 92 92 LYS CB C 32.771 0.300 1 935 92 92 LYS CD C 29.185 0.300 1 936 92 92 LYS CE C 42.258 0.300 1 937 92 92 LYS CG C 24.745 0.300 1 938 92 92 LYS N N 122.827 0.300 1 939 93 93 SER H H 8.186 0.030 1 940 93 93 SER HA H 4.444 0.030 1 941 93 93 SER HB2 H 3.830 0.030 1 942 93 93 SER HB3 H 3.830 0.030 1 943 93 93 SER C C 174.271 0.300 1 944 93 93 SER CA C 58.504 0.300 1 945 93 93 SER CB C 63.933 0.300 1 946 93 93 SER N N 116.068 0.300 1 947 94 94 TYR H H 8.146 0.030 1 948 94 94 TYR HA H 4.658 0.030 1 949 94 94 TYR HB2 H 3.112 0.030 2 950 94 94 TYR HB3 H 3.021 0.030 2 951 94 94 TYR HD1 H 7.143 0.030 1 952 94 94 TYR HD2 H 7.143 0.030 1 953 94 94 TYR HE1 H 6.844 0.030 1 954 94 94 TYR HE2 H 6.844 0.030 1 955 94 94 TYR C C 176.011 0.300 1 956 94 94 TYR CA C 58.135 0.300 1 957 94 94 TYR CB C 38.855 0.300 1 958 94 94 TYR CD1 C 133.312 0.300 1 959 94 94 TYR CD2 C 133.312 0.300 1 960 94 94 TYR CE1 C 118.275 0.300 1 961 94 94 TYR CE2 C 118.275 0.300 1 962 94 94 TYR N N 122.150 0.300 1 963 95 95 THR H H 8.024 0.030 1 964 95 95 THR HA H 4.333 0.030 1 965 95 95 THR HB H 4.211 0.030 1 966 95 95 THR HG2 H 1.172 0.030 1 967 95 95 THR C C 174.054 0.300 1 968 95 95 THR CA C 61.740 0.300 1 969 95 95 THR CB C 69.977 0.300 1 970 95 95 THR CG2 C 21.513 0.300 1 971 95 95 THR N N 115.298 0.300 1 972 96 96 ASP H H 8.288 0.030 1 973 96 96 ASP HA H 4.663 0.030 1 974 96 96 ASP HB2 H 2.683 0.030 2 975 96 96 ASP HB3 H 2.763 0.030 2 976 96 96 ASP C C 176.252 0.300 1 977 96 96 ASP CA C 54.494 0.300 1 978 96 96 ASP CB C 41.404 0.300 1 979 96 96 ASP N N 122.969 0.300 1 980 97 97 SER H H 8.272 0.030 1 981 97 97 SER HA H 4.500 0.030 1 982 97 97 SER HB2 H 3.900 0.030 2 983 97 97 SER C C 174.845 0.300 1 984 97 97 SER CA C 58.522 0.300 1 985 97 97 SER CB C 63.656 0.300 1 986 97 97 SER N N 116.137 0.300 1 987 98 98 GLY H H 8.289 0.030 1 988 98 98 GLY HA2 H 4.123 0.030 1 989 98 98 GLY HA3 H 4.123 0.030 1 990 98 98 GLY C C 171.920 0.300 1 991 98 98 GLY CA C 44.748 0.300 1 992 98 98 GLY N N 110.751 0.300 1 993 99 99 PRO HA H 4.490 0.030 1 994 99 99 PRO HB2 H 2.301 0.030 1 995 99 99 PRO HB3 H 2.301 0.030 1 996 99 99 PRO HD2 H 3.639 0.030 1 997 99 99 PRO HD3 H 3.639 0.030 1 998 99 99 PRO HG2 H 2.033 0.030 1 999 99 99 PRO HG3 H 2.033 0.030 1 1000 99 99 PRO CA C 63.373 0.300 1 1001 99 99 PRO CB C 32.247 0.300 1 1002 99 99 PRO CD C 49.897 0.300 1 1003 99 99 PRO CG C 27.205 0.300 1 stop_ save_