data_6609 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the ubiquitin-like domain of human DC-UBP from dendritic cells ; _BMRB_accession_number 6609 _BMRB_flat_file_name bmr6609.str _Entry_type original _Submission_date 2005-04-26 _Accession_date 2005-04-26 _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 Gao Yong-Guang . . 2 Song Ai-Xin . . 3 Shi Yan-Hong . . 4 Chang Yong-Ghang . . 5 Lin Dong-Hai . . 6 Hu Hong-Yu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 298 "13C chemical shifts" 176 "15N chemical shifts" 84 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-09-22 original author . stop_ _Original_release_date 2005-09-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the ubiquitin-like domain of human DC-UbP from dendritic cells. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15987890 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gao Yong-Guang . . 2 Song Ai-Xin . . 3 Shi Yan-Hong . . 4 Chang Yong-Ghang . . 5 Liu Shu-Xun . . 6 Yu Yi-Zi . . 7 Cao Xue-Tao . . 8 Lin Dong-Hai . . 9 Hu Hong-Yu . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 14 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2044 _Page_last 2050 _Year 2005 _Details . loop_ _Keyword 'Ubiquitin-like Domain' DC-UBP 'Solution Structure' NMR stop_ save_ ################################## # Molecular system description # ################################## save_system_DC-UbP _Saveframe_category molecular_system _Mol_system_name 'dendritic cell-derived ubiquitin-like protein' _Abbreviation_common DC-UbP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'dendritic cell-derived ubiquitin-like protein' $DC-UbP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_DC-UbP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'dendritic cell-derived ubiquitin-like protein' _Abbreviation_common DC-UbP _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 114 _Mol_residue_sequence ; MIEEKSDIETLDIPEPPPNS GYECQLRLRLSTGKDLKLVV RSTDTVFHMKRRLHAAEGVE PGSQRWFFSGRPLTDKMKFE ELKIPKDYVVQVIVSQPVQN PTPVENLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ILE 3 GLU 4 GLU 5 LYS 6 SER 7 ASP 8 ILE 9 GLU 10 THR 11 LEU 12 ASP 13 ILE 14 PRO 15 GLU 16 PRO 17 PRO 18 PRO 19 ASN 20 SER 21 GLY 22 TYR 23 GLU 24 CYS 25 GLN 26 LEU 27 ARG 28 LEU 29 ARG 30 LEU 31 SER 32 THR 33 GLY 34 LYS 35 ASP 36 LEU 37 LYS 38 LEU 39 VAL 40 VAL 41 ARG 42 SER 43 THR 44 ASP 45 THR 46 VAL 47 PHE 48 HIS 49 MET 50 LYS 51 ARG 52 ARG 53 LEU 54 HIS 55 ALA 56 ALA 57 GLU 58 GLY 59 VAL 60 GLU 61 PRO 62 GLY 63 SER 64 GLN 65 ARG 66 TRP 67 PHE 68 PHE 69 SER 70 GLY 71 ARG 72 PRO 73 LEU 74 THR 75 ASP 76 LYS 77 MET 78 LYS 79 PHE 80 GLU 81 GLU 82 LEU 83 LYS 84 ILE 85 PRO 86 LYS 87 ASP 88 TYR 89 VAL 90 VAL 91 GLN 92 VAL 93 ILE 94 VAL 95 SER 96 GLN 97 PRO 98 VAL 99 GLN 100 ASN 101 PRO 102 THR 103 PRO 104 VAL 105 GLU 106 ASN 107 LEU 108 GLU 109 HIS 110 HIS 111 HIS 112 HIS 113 HIS 114 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-25 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1TTN "Solution Structure Of The Ubiquitin-Like Domain Of Human Dc- Ubp From Dendritic Cells" 92.98 106 100.00 100.00 4.99e-71 DBJ BAG36083 "unnamed protein product [Homo sapiens]" 92.98 190 100.00 100.00 3.71e-70 DBJ BAG51130 "unnamed protein product [Homo sapiens]" 92.98 106 100.00 100.00 4.99e-71 GB AAH19910 "UBTD2 protein [Homo sapiens]" 92.98 190 100.00 100.00 3.71e-70 GB AAL99389 "ubiquitin-like protein SB72 [Homo sapiens]" 92.98 106 100.00 100.00 4.99e-71 GB AIC61103 "UBTD2, partial [synthetic construct]" 92.98 190 100.00 100.00 3.71e-70 GB EAW61436 "dendritic cell-derived ubiquitin-like protein, isoform CRA_a [Homo sapiens]" 92.98 190 100.00 100.00 3.71e-70 GB EAW61437 "dendritic cell-derived ubiquitin-like protein, isoform CRA_a [Homo sapiens]" 92.98 190 100.00 100.00 3.71e-70 REF NP_001181019 "ubiquitin domain-containing protein 2 [Macaca mulatta]" 92.98 234 100.00 100.00 1.05e-69 REF NP_689490 "ubiquitin domain-containing protein 2 [Homo sapiens]" 92.98 234 100.00 100.00 1.05e-69 REF XP_002744600 "PREDICTED: ubiquitin domain-containing protein 2 isoform X1 [Callithrix jacchus]" 92.98 190 100.00 100.00 3.71e-70 REF XP_002816238 "PREDICTED: ubiquitin domain-containing protein 2 isoform X1 [Pongo abelii]" 92.98 234 100.00 100.00 1.05e-69 REF XP_003273289 "PREDICTED: ubiquitin domain-containing protein 2 [Nomascus leucogenys]" 92.98 190 100.00 100.00 3.71e-70 SP Q8WUN7 "RecName: Full=Ubiquitin domain-containing protein 2; AltName: Full=Dendritic cell-derived ubiquitin-like protein; Short=DC-UbP;" 92.98 234 100.00 100.00 1.05e-69 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $DC-UbP 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 $DC-UbP 'recombinant technology' . . . . . 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 $DC-UbP 1.2 mM [U-15N] NaAc 10 mM . NaCl 100 mM . DTT 5 mM . 'sodium azide' 0.02 % . H2O 92 % . D2O 8 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DC-UbP 1.2 mM '[U-15N; U-13C]' NaAc 10 mM . NaCl 100 mM . DTT 5 mM . 'sodium azide' 0.02 % . D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version . loop_ _Task collection stop_ _Details Varian save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Task processing stop_ _Details 'Frank Delaglio' save_ save_nmrview _Saveframe_category software _Name nmrview _Version 5.0 loop_ _Task 'data analysis' stop_ _Details 'Bruce Johnson' save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task refinement stop_ _Details 'A.T.Brunger et al.' save_ save_aria _Saveframe_category software _Name aria _Version 1.2 loop_ _Task refinement stop_ _Details 'Jens Linge et al.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _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 . save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_HNHA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _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 5.6 0.2 pH temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_reference _Mol_system_component_name 'dendritic cell-derived ubiquitin-like protein' _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 . 5 LYS H H 8.439 0.02 1 2 . 5 LYS CA C 56.255 0.05 1 3 . 5 LYS CB C 33.116 0.05 1 4 . 5 LYS N N 119.478 0.05 1 5 . 6 SER H H 8.439 0.02 1 6 . 6 SER CA C 58.325 0.05 1 7 . 6 SER CB C 64.308 0.05 1 8 . 6 SER N N 119.471 0.05 1 9 . 7 ASP H H 8.456 0.02 1 10 . 7 ASP CA C 54.385 0.05 1 11 . 7 ASP CB C 40.910 0.05 1 12 . 7 ASP N N 124.701 0.05 1 13 . 8 ILE H H 7.989 0.02 1 14 . 8 ILE CA C 61.450 0.05 1 15 . 8 ILE CB C 38.813 0.05 1 16 . 8 ILE N N 121.828 0.05 1 17 . 9 GLU H H 8.413 0.02 1 18 . 9 GLU CA C 56.762 0.05 1 19 . 9 GLU CB C 30.133 0.05 1 20 . 9 GLU N N 126.364 0.05 1 21 . 10 THR H H 8.146 0.02 1 22 . 10 THR CA C 61.833 0.05 1 23 . 10 THR CB C 69.691 0.05 1 24 . 10 THR N N 117.664 0.05 1 25 . 11 LEU H H 8.146 0.02 1 26 . 11 LEU CA C 56.732 0.05 1 27 . 11 LEU CG C 30.122 0.05 1 28 . 11 LEU N N 117.660 0.05 1 29 . 18 PRO CA C 63.499 0.05 1 30 . 18 PRO CB C 31.938 0.05 1 31 . 19 ASN H H 8.504 0.02 1 32 . 19 ASN CA C 53.240 0.05 1 33 . 19 ASN CB C 38.281 0.05 1 34 . 19 ASN N N 119.325 0.05 1 35 . 20 SER H H 7.932 0.02 1 36 . 20 SER HA H 4.462 0.02 1 37 . 20 SER CA C 58.236 0.05 1 38 . 20 SER CB C 64.108 0.05 1 39 . 20 SER N N 116.510 0.05 1 40 . 21 GLY H H 8.458 0.02 1 41 . 21 GLY HA2 H 3.777 0.02 2 42 . 21 GLY HA3 H 3.939 0.02 2 43 . 21 GLY CA C 45.530 0.05 1 44 . 21 GLY N N 112.002 0.05 1 45 . 22 TYR H H 8.182 0.02 1 46 . 22 TYR HA H 4.968 0.02 1 47 . 22 TYR HB2 H 3.017 0.02 2 48 . 22 TYR CA C 55.192 0.05 1 49 . 22 TYR CB C 40.214 0.05 1 50 . 22 TYR N N 119.366 0.05 1 51 . 23 GLU H H 8.822 0.02 1 52 . 23 GLU HA H 4.635 0.02 1 53 . 23 GLU HB2 H 1.970 0.02 2 54 . 23 GLU HG2 H 2.244 0.02 2 55 . 23 GLU CA C 56.911 0.05 1 56 . 23 GLU CB C 31.339 0.05 1 57 . 23 GLU N N 123.058 0.05 1 58 . 24 CYS H H 8.926 0.02 1 59 . 24 CYS HA H 4.775 0.02 1 60 . 24 CYS HB2 H 2.701 0.02 2 61 . 24 CYS HB3 H 2.350 0.02 2 62 . 24 CYS CA C 56.999 0.05 1 63 . 24 CYS CB C 31.088 0.05 1 64 . 24 CYS N N 124.206 0.05 1 65 . 25 GLN H H 8.551 0.02 1 66 . 25 GLN HA H 4.951 0.02 1 67 . 25 GLN CA C 55.613 0.05 1 68 . 25 GLN CB C 31.476 0.05 1 69 . 25 GLN N N 122.325 0.05 1 70 . 26 LEU H H 9.090 0.02 1 71 . 26 LEU HA H 4.273 0.02 1 72 . 26 LEU CA C 53.547 0.05 1 73 . 26 LEU CB C 46.057 0.05 1 74 . 26 LEU N N 129.067 0.05 1 75 . 27 ARG H H 9.074 0.02 1 76 . 27 ARG HA H 4.695 0.02 1 77 . 27 ARG HB2 H 1.864 0.02 2 78 . 27 ARG CA C 56.314 0.05 1 79 . 27 ARG CB C 30.792 0.05 1 80 . 27 ARG N N 127.801 0.05 1 81 . 28 LEU H H 8.798 0.02 1 82 . 28 LEU HA H 5.311 0.02 1 83 . 28 LEU HB2 H 1.361 0.02 2 84 . 28 LEU HB3 H 1.016 0.02 2 85 . 28 LEU HG H 0.605 0.02 1 86 . 28 LEU HD1 H 0.269 0.02 2 87 . 28 LEU CA C 53.153 0.05 1 88 . 28 LEU CB C 46.688 0.05 1 89 . 28 LEU CG C 27.674 0.05 1 90 . 28 LEU CD1 C 25.104 0.05 2 91 . 28 LEU N N 123.971 0.05 1 92 . 29 ARG H H 8.496 0.02 1 93 . 29 ARG HA H 5.034 0.02 1 94 . 29 ARG HB2 H 1.539 0.02 2 95 . 29 ARG CA C 54.725 0.05 1 96 . 29 ARG CB C 32.367 0.05 1 97 . 29 ARG N N 123.985 0.05 1 98 . 30 LEU H H 9.023 0.02 1 99 . 30 LEU HA H 5.232 0.02 1 100 . 30 LEU HB2 H 1.905 0.02 2 101 . 30 LEU HB3 H 1.624 0.02 2 102 . 30 LEU HG H 0.769 0.02 1 103 . 30 LEU HD2 H 0.716 0.02 2 104 . 30 LEU CA C 54.359 0.05 1 105 . 30 LEU CB C 43.771 0.05 1 106 . 30 LEU CG C 25.310 0.05 1 107 . 30 LEU CD2 C 24.233 0.05 2 108 . 30 LEU N N 129.023 0.05 1 109 . 31 SER H H 9.019 0.02 1 110 . 31 SER HA H 4.208 0.02 1 111 . 31 SER CA C 61.445 0.05 1 112 . 31 SER CB C 62.579 0.05 1 113 . 31 SER N N 120.330 0.05 1 114 . 32 THR H H 6.978 0.02 1 115 . 32 THR HA H 5.622 0.02 1 116 . 32 THR CA C 61.825 0.05 1 117 . 32 THR CB C 68.473 0.05 1 118 . 32 THR N N 111.377 0.05 1 119 . 33 GLY H H 8.168 0.02 1 120 . 33 GLY HA2 H 3.613 0.02 2 121 . 33 GLY HA3 H 4.406 0.02 2 122 . 33 GLY CA C 45.571 0.05 1 123 . 33 GLY N N 111.095 0.05 1 124 . 34 LYS H H 6.864 0.02 1 125 . 34 LYS HA H 4.427 0.02 1 126 . 34 LYS HB2 H 1.598 0.02 2 127 . 34 LYS HB3 H 1.277 0.02 2 128 . 34 LYS HG2 H 1.248 0.02 2 129 . 34 LYS HD2 H 1.409 0.02 2 130 . 34 LYS HE2 H 2.872 0.02 2 131 . 34 LYS HE3 H 2.981 0.02 2 132 . 34 LYS CA C 56.350 0.05 1 133 . 34 LYS CB C 35.064 0.05 1 134 . 34 LYS CE C 42.041 0.05 1 135 . 34 LYS N N 121.803 0.05 1 136 . 35 ASP H H 8.402 0.02 1 137 . 35 ASP HA H 5.421 0.02 1 138 . 35 ASP HB2 H 2.621 0.02 2 139 . 35 ASP HB3 H 2.503 0.02 2 140 . 35 ASP CA C 53.442 0.05 1 141 . 35 ASP CB C 43.108 0.05 1 142 . 35 ASP N N 127.837 0.05 1 143 . 36 LEU H H 8.919 0.02 1 144 . 36 LEU HA H 4.725 0.02 1 145 . 36 LEU HB2 H 1.571 0.02 2 146 . 36 LEU HG H 1.438 0.02 1 147 . 36 LEU HD2 H 0.763 0.02 2 148 . 36 LEU CA C 54.955 0.05 1 149 . 36 LEU CB C 45.384 0.05 1 150 . 36 LEU CG C 26.688 0.05 1 151 . 36 LEU N N 122.510 0.05 1 152 . 37 LYS H H 8.378 0.02 1 153 . 37 LYS HA H 5.069 0.02 1 154 . 37 LYS HB2 H 1.577 0.02 2 155 . 37 LYS HB3 H 1.459 0.02 2 156 . 37 LYS HG2 H 1.118 0.02 2 157 . 37 LYS CA C 55.027 0.05 1 158 . 37 LYS CB C 34.069 0.05 1 159 . 37 LYS N N 123.084 0.05 1 160 . 38 LEU H H 9.192 0.02 1 161 . 38 LEU HA H 4.583 0.02 1 162 . 38 LEU HB2 H 1.823 0.02 2 163 . 38 LEU HB3 H 1.133 0.02 2 164 . 38 LEU HG H 1.519 0.02 1 165 . 38 LEU HD2 H 0.858 0.02 2 166 . 38 LEU CA C 53.200 0.05 1 167 . 38 LEU CB C 46.995 0.05 1 168 . 38 LEU CD2 C 27.140 0.05 2 169 . 38 LEU N N 129.456 0.05 1 170 . 39 VAL H H 8.454 0.02 1 171 . 39 VAL HA H 4.434 0.02 1 172 . 39 VAL HB H 1.927 0.02 1 173 . 39 VAL HG1 H 0.862 0.02 2 174 . 39 VAL CA C 63.500 0.05 1 175 . 39 VAL CB C 30.968 0.05 1 176 . 39 VAL N N 129.546 0.05 1 177 . 40 VAL H H 8.646 0.02 1 178 . 40 VAL HA H 4.494 0.02 1 179 . 40 VAL HB H 2.496 0.02 1 180 . 40 VAL HG1 H 0.229 0.02 2 181 . 40 VAL HG2 H 0.840 0.02 2 182 . 40 VAL CA C 58.348 0.05 1 183 . 40 VAL CB C 33.989 0.05 1 184 . 40 VAL CG1 C 18.114 0.05 2 185 . 40 VAL CG2 C 22.021 0.05 2 186 . 40 VAL N N 123.244 0.05 1 187 . 41 ARG H H 8.063 0.02 1 188 . 41 ARG HA H 4.949 0.02 1 189 . 41 ARG HB2 H 1.580 0.02 2 190 . 41 ARG HB3 H 1.614 0.02 2 191 . 41 ARG HD2 H 2.651 0.02 2 192 . 41 ARG HD3 H 2.791 0.02 2 193 . 41 ARG CA C 53.410 0.05 1 194 . 41 ARG CB C 32.055 0.05 1 195 . 41 ARG N N 119.380 0.05 1 196 . 42 SER H H 8.765 0.02 1 197 . 42 SER HA H 3.608 0.02 1 198 . 42 SER N N 118.251 0.05 1 199 . 43 THR H H 6.751 0.02 1 200 . 43 THR HA H 4.181 0.02 1 201 . 43 THR CA C 60.644 0.05 1 202 . 43 THR CB C 69.095 0.05 1 203 . 43 THR N N 108.747 0.05 1 204 . 44 ASP H H 7.959 0.02 1 205 . 44 ASP HA H 4.473 0.02 1 206 . 44 ASP HB2 H 2.989 0.02 2 207 . 44 ASP CA C 55.947 0.05 1 208 . 44 ASP CB C 41.404 0.05 1 209 . 44 ASP N N 125.627 0.05 1 210 . 45 THR H H 8.148 0.02 1 211 . 45 THR HA H 5.389 0.02 1 212 . 45 THR HB H 4.843 0.02 1 213 . 45 THR HG2 H 1.372 0.02 1 214 . 45 THR CA C 60.328 0.05 1 215 . 45 THR CB C 63.063 0.05 1 216 . 45 THR CG2 C 22.391 0.05 1 217 . 45 THR N N 112.473 0.05 1 218 . 46 VAL H H 8.823 0.02 1 219 . 46 VAL HA H 3.259 0.02 1 220 . 46 VAL HB H 2.332 0.02 1 221 . 46 VAL HG1 H 0.152 0.02 2 222 . 46 VAL HG2 H 0.801 0.02 2 223 . 46 VAL CA C 67.016 0.05 1 224 . 46 VAL CB C 30.838 0.05 1 225 . 46 VAL CG1 C 19.933 0.05 2 226 . 46 VAL CG2 C 24.302 0.05 2 227 . 46 VAL N N 126.356 0.05 1 228 . 47 PHE H H 8.727 0.02 1 229 . 47 PHE HA H 3.712 0.02 1 230 . 47 PHE HB2 H 2.955 0.02 2 231 . 47 PHE HB3 H 2.810 0.02 2 232 . 47 PHE CA C 62.507 0.05 1 233 . 47 PHE CB C 39.423 0.05 1 234 . 47 PHE N N 121.974 0.05 1 235 . 48 HIS H H 7.715 0.02 1 236 . 48 HIS HA H 4.079 0.02 1 237 . 48 HIS HB2 H 3.367 0.02 2 238 . 48 HIS HB3 H 3.258 0.02 2 239 . 48 HIS CA C 60.207 0.05 1 240 . 48 HIS CB C 31.250 0.05 1 241 . 48 HIS N N 119.803 0.05 1 242 . 49 MET H H 8.497 0.02 1 243 . 49 MET HA H 4.258 0.02 1 244 . 49 MET HB2 H 2.832 0.02 2 245 . 49 MET HB3 H 1.904 0.02 2 246 . 49 MET CA C 55.674 0.05 1 247 . 49 MET CB C 33.647 0.05 1 248 . 49 MET N N 122.746 0.05 1 249 . 50 LYS H H 8.441 0.02 1 250 . 50 LYS HA H 4.556 0.02 1 251 . 50 LYS CA C 59.519 0.05 1 252 . 50 LYS CB C 33.867 0.05 1 253 . 50 LYS N N 121.296 0.05 1 254 . 51 ARG H H 7.433 0.02 1 255 . 51 ARG HA H 4.028 0.02 1 256 . 51 ARG CA C 60.126 0.05 1 257 . 51 ARG CB C 29.162 0.05 1 258 . 51 ARG N N 122.739 0.05 1 259 . 52 ARG H H 8.221 0.02 1 260 . 52 ARG HA H 4.221 0.02 1 261 . 52 ARG CA C 60.012 0.05 1 262 . 52 ARG CB C 29.065 0.05 1 263 . 52 ARG N N 123.935 0.05 1 264 . 53 LEU H H 8.662 0.02 1 265 . 53 LEU HA H 4.266 0.02 1 266 . 53 LEU HB2 H 2.462 0.02 2 267 . 53 LEU HB3 H 1.674 0.02 1 268 . 53 LEU HG H 0.966 0.02 1 269 . 53 LEU HD1 H 0.905 0.02 2 270 . 53 LEU CA C 57.948 0.05 1 271 . 53 LEU CB C 40.637 0.05 1 272 . 53 LEU CG C 25.643 0.05 1 273 . 53 LEU N N 124.562 0.05 1 274 . 54 HIS H H 8.384 0.02 1 275 . 54 HIS HA H 3.794 0.02 1 276 . 54 HIS HB2 H 1.841 0.02 2 277 . 54 HIS HB3 H 1.854 0.02 2 278 . 54 HIS N N 124.437 0.05 1 279 . 55 ALA CA C 54.650 0.05 1 280 . 55 ALA CB C 18.187 0.05 1 281 . 56 ALA H H 7.605 0.02 1 282 . 56 ALA HA H 4.303 0.02 1 283 . 56 ALA HB H 1.544 0.02 1 284 . 56 ALA CA C 54.650 0.05 1 285 . 56 ALA CB C 19.963 0.05 1 286 . 56 ALA N N 119.495 0.05 1 287 . 57 GLU H H 8.403 0.02 1 288 . 57 GLU HA H 4.606 0.02 1 289 . 57 GLU HB2 H 1.560 0.02 2 290 . 57 GLU HB3 H 1.577 0.02 2 291 . 57 GLU HG2 H 2.273 0.02 2 292 . 57 GLU HG3 H 2.263 0.02 2 293 . 57 GLU CA C 55.087 0.05 1 294 . 57 GLU CB C 32.624 0.05 1 295 . 57 GLU N N 114.771 0.05 1 296 . 58 GLY H H 8.253 0.02 1 297 . 58 GLY HA2 H 3.723 0.02 2 298 . 58 GLY HA3 H 4.182 0.02 2 299 . 58 GLY CA C 46.215 0.05 1 300 . 58 GLY N N 110.625 0.05 1 301 . 59 VAL H H 6.387 0.02 1 302 . 59 VAL HA H 4.234 0.02 1 303 . 59 VAL HB H 1.136 0.02 1 304 . 59 VAL HG2 H 0.925 0.02 2 305 . 59 VAL CA C 60.493 0.05 1 306 . 59 VAL CB C 32.531 0.05 1 307 . 59 VAL N N 119.190 0.05 1 308 . 60 GLU H H 9.083 0.02 1 309 . 60 GLU HA H 3.556 0.02 1 310 . 60 GLU CA C 55.814 0.05 1 311 . 60 GLU CB C 28.300 0.05 1 312 . 60 GLU N N 132.162 0.05 1 313 . 61 PRO CA C 66.605 0.05 1 314 . 61 PRO CB C 32.088 0.05 1 315 . 62 GLY H H 8.929 0.02 1 316 . 62 GLY CA C 46.310 0.05 1 317 . 62 GLY N N 106.140 0.05 1 318 . 63 SER H H 7.780 0.02 1 319 . 63 SER HA H 4.713 0.02 1 320 . 63 SER HB2 H 4.206 0.02 2 321 . 63 SER HB3 H 3.941 0.02 2 322 . 63 SER CA C 58.149 0.05 1 323 . 63 SER CB C 64.425 0.05 1 324 . 63 SER N N 117.533 0.05 1 325 . 64 GLN H H 7.417 0.02 1 326 . 64 GLN HA H 4.873 0.02 1 327 . 64 GLN HB2 H 2.113 0.02 2 328 . 64 GLN HB3 H 1.753 0.02 2 329 . 64 GLN HG2 H 2.256 0.02 2 330 . 64 GLN HG3 H 2.540 0.02 2 331 . 64 GLN CA C 55.077 0.05 1 332 . 64 GLN CB C 33.074 0.05 1 333 . 64 GLN N N 119.391 0.05 1 334 . 65 ARG H H 8.801 0.02 1 335 . 65 ARG HA H 5.315 0.02 1 336 . 65 ARG HB2 H 1.987 0.02 2 337 . 65 ARG HG2 H 0.953 0.02 2 338 . 65 ARG CA C 55.888 0.05 1 339 . 65 ARG CB C 32.931 0.05 1 340 . 65 ARG N N 123.968 0.05 1 341 . 66 TRP H H 9.076 0.02 1 342 . 66 TRP HA H 5.487 0.02 1 343 . 66 TRP HB2 H 3.157 0.02 2 344 . 66 TRP HB3 H 3.049 0.02 2 345 . 66 TRP CA C 57.525 0.05 1 346 . 66 TRP CB C 31.267 0.05 1 347 . 66 TRP N N 129.533 0.05 1 348 . 67 PHE H H 9.446 0.02 1 349 . 67 PHE HA H 5.368 0.02 1 350 . 67 PHE HB2 H 2.959 0.02 2 351 . 67 PHE HB3 H 2.809 0.02 2 352 . 67 PHE CA C 57.446 0.05 1 353 . 67 PHE CB C 44.613 0.05 1 354 . 67 PHE N N 122.457 0.05 1 355 . 68 PHE H H 9.049 0.02 1 356 . 68 PHE HA H 5.293 0.02 1 357 . 68 PHE HB2 H 3.255 0.02 2 358 . 68 PHE HB3 H 2.981 0.02 2 359 . 68 PHE CA C 56.791 0.05 1 360 . 68 PHE CB C 42.804 0.05 1 361 . 68 PHE N N 121.204 0.05 1 362 . 69 SER H H 8.938 0.02 1 363 . 69 SER HA H 3.791 0.02 1 364 . 69 SER HB2 H 2.980 0.02 1 365 . 69 SER CA C 58.131 0.05 1 366 . 69 SER CB C 62.267 0.05 1 367 . 69 SER N N 128.050 0.05 1 368 . 70 GLY H H 8.883 0.02 1 369 . 70 GLY HA2 H 3.618 0.02 2 370 . 70 GLY HA3 H 4.203 0.02 2 371 . 70 GLY CA C 45.223 0.05 1 372 . 70 GLY N N 106.553 0.05 1 373 . 71 ARG H H 8.054 0.02 1 374 . 71 ARG HA H 5.055 0.02 1 375 . 71 ARG HB2 H 2.001 0.02 2 376 . 71 ARG HB3 H 1.988 0.02 2 377 . 71 ARG HG2 H 1.730 0.02 2 378 . 71 ARG HD2 H 3.265 0.02 2 379 . 71 ARG CA C 53.118 0.05 1 380 . 71 ARG CB C 31.476 0.05 1 381 . 71 ARG N N 124.342 0.05 1 382 . 73 LEU H H 8.199 0.02 1 383 . 73 LEU HA H 4.223 0.02 1 384 . 73 LEU N N 124.735 0.05 1 385 . 74 THR H H 8.249 0.02 1 386 . 74 THR HA H 4.049 0.02 1 387 . 74 THR CA C 60.535 0.05 1 388 . 74 THR CB C 70.203 0.05 1 389 . 74 THR N N 122.746 0.05 1 390 . 75 ASP H H 8.142 0.02 1 391 . 75 ASP HA H 4.282 0.02 1 392 . 75 ASP CA C 57.987 0.05 1 393 . 75 ASP CB C 41.780 0.05 1 394 . 75 ASP N N 119.868 0.05 1 395 . 76 LYS H H 7.928 0.02 1 396 . 76 LYS HA H 4.340 0.02 1 397 . 76 LYS HB2 H 1.937 0.02 2 398 . 76 LYS HB3 H 1.788 0.02 2 399 . 76 LYS HG2 H 1.381 0.02 2 400 . 76 LYS HG3 H 1.528 0.02 2 401 . 76 LYS CA C 56.384 0.05 1 402 . 76 LYS CB C 32.418 0.05 1 403 . 76 LYS N N 115.674 0.05 1 404 . 77 MET H H 7.649 0.02 1 405 . 77 MET HA H 4.173 0.02 1 406 . 77 MET HB2 H 2.062 0.02 2 407 . 77 MET HB3 H 1.841 0.02 2 408 . 77 MET HG2 H 1.393 0.02 2 409 . 77 MET CA C 56.427 0.05 1 410 . 77 MET CB C 32.783 0.05 1 411 . 77 MET N N 122.000 0.05 1 412 . 78 LYS H H 8.731 0.02 1 413 . 78 LYS HA H 4.707 0.02 1 414 . 78 LYS HB2 H 1.612 0.02 2 415 . 78 LYS CA C 55.540 0.05 1 416 . 78 LYS CB C 34.453 0.05 1 417 . 78 LYS N N 123.015 0.05 1 418 . 79 PHE H H 8.943 0.02 1 419 . 79 PHE HA H 3.809 0.02 1 420 . 79 PHE CA C 63.123 0.05 1 421 . 79 PHE CB C 38.707 0.05 1 422 . 79 PHE N N 125.165 0.05 1 423 . 80 GLU H H 8.922 0.02 1 424 . 80 GLU HA H 4.016 0.02 1 425 . 80 GLU CA C 58.710 0.05 1 426 . 80 GLU CB C 29.443 0.05 1 427 . 80 GLU N N 117.664 0.05 1 428 . 81 GLU H H 7.399 0.02 1 429 . 81 GLU HA H 4.221 0.02 1 430 . 81 GLU HB2 H 2.315 0.02 2 431 . 81 GLU HB3 H 2.129 0.02 2 432 . 81 GLU HG2 H 2.474 0.02 2 433 . 81 GLU CA C 56.781 0.05 1 434 . 81 GLU CB C 29.996 0.05 1 435 . 81 GLU N N 118.393 0.05 1 436 . 82 LEU H H 7.413 0.02 1 437 . 82 LEU HA H 3.916 0.02 1 438 . 82 LEU HB2 H 1.587 0.02 2 439 . 82 LEU HB3 H 1.020 0.02 2 440 . 82 LEU HG H 1.856 0.02 1 441 . 82 LEU HD1 H 0.697 0.02 2 442 . 82 LEU HD2 H 0.818 0.02 2 443 . 82 LEU CA C 56.366 0.05 1 444 . 82 LEU CB C 42.020 0.05 1 445 . 82 LEU N N 121.085 0.05 1 446 . 83 LYS H H 7.217 0.02 1 447 . 83 LYS HA H 3.637 0.02 1 448 . 83 LYS HB2 H 1.824 0.02 2 449 . 83 LYS HG2 H 1.242 0.02 2 450 . 83 LYS HD2 H 1.584 0.02 2 451 . 83 LYS HD3 H 1.660 0.02 2 452 . 83 LYS HE2 H 2.980 0.02 2 453 . 83 LYS CA C 56.128 0.05 1 454 . 83 LYS CB C 29.475 0.05 1 455 . 83 LYS N N 115.019 0.05 1 456 . 84 ILE H H 7.713 0.02 1 457 . 84 ILE HA H 3.593 0.02 1 458 . 84 ILE HB H 1.369 0.02 1 459 . 84 ILE HG12 H 0.925 0.02 2 460 . 84 ILE HG13 H -0.124 0.02 2 461 . 84 ILE HG2 H 0.688 0.02 1 462 . 84 ILE HD1 H 0.379 0.02 1 463 . 84 ILE CA C 59.355 0.05 1 464 . 84 ILE CB C 38.177 0.05 1 465 . 84 ILE CG1 C 26.971 0.05 2 466 . 84 ILE CG2 C 16.783 0.05 2 467 . 84 ILE CD1 C 12.794 0.05 1 468 . 84 ILE N N 123.729 0.05 1 469 . 86 LYS CA C 58.844 0.05 1 470 . 86 LYS CB C 32.478 0.05 1 471 . 87 ASP H H 8.710 0.02 1 472 . 87 ASP HA H 4.504 0.02 1 473 . 87 ASP HB2 H 2.843 0.02 2 474 . 87 ASP CA C 55.462 0.05 1 475 . 87 ASP CB C 40.059 0.05 1 476 . 87 ASP N N 119.265 0.05 1 477 . 88 TYR H H 7.997 0.02 1 478 . 88 TYR HA H 4.452 0.02 1 479 . 88 TYR HB2 H 3.137 0.02 2 480 . 88 TYR CA C 58.597 0.05 1 481 . 88 TYR CB C 39.883 0.05 1 482 . 88 TYR N N 124.719 0.05 1 483 . 89 VAL H H 7.822 0.02 1 484 . 89 VAL HA H 4.201 0.02 1 485 . 89 VAL HB H 1.750 0.02 1 486 . 89 VAL HG2 H 0.680 0.02 2 487 . 89 VAL CA C 61.870 0.05 1 488 . 89 VAL CB C 33.100 0.05 1 489 . 89 VAL CG2 C 22.439 0.05 2 490 . 89 VAL N N 123.759 0.05 1 491 . 90 VAL H H 8.683 0.02 1 492 . 90 VAL HA H 4.295 0.02 1 493 . 90 VAL HB H 1.996 0.02 1 494 . 90 VAL HG1 H 0.841 0.02 2 495 . 90 VAL HG2 H 1.130 0.02 2 496 . 90 VAL CA C 63.188 0.05 1 497 . 90 VAL CB C 33.110 0.05 1 498 . 90 VAL N N 131.367 0.05 1 499 . 91 GLN H H 8.382 0.02 1 500 . 91 GLN HA H 4.683 0.02 1 501 . 91 GLN HB2 H 2.076 0.02 2 502 . 91 GLN HG2 H 2.326 0.02 2 503 . 91 GLN CA C 55.195 0.05 1 504 . 91 GLN CB C 29.962 0.05 1 505 . 91 GLN N N 128.301 0.05 1 506 . 92 VAL H H 8.377 0.02 1 507 . 92 VAL HA H 4.667 0.02 1 508 . 92 VAL HB H 1.700 0.02 1 509 . 92 VAL HG1 H -0.373 0.02 2 510 . 92 VAL HG2 H 0.563 0.02 2 511 . 92 VAL CA C 61.368 0.05 1 512 . 92 VAL CB C 33.426 0.05 1 513 . 92 VAL CG1 C 19.362 0.05 2 514 . 92 VAL CG2 C 20.200 0.05 2 515 . 92 VAL N N 125.603 0.05 1 516 . 93 ILE H H 9.704 0.02 1 517 . 93 ILE HA H 4.198 0.02 1 518 . 93 ILE HB H 2.139 0.02 1 519 . 93 ILE HG12 H 1.608 0.02 2 520 . 93 ILE HG13 H 1.378 0.02 2 521 . 93 ILE HG2 H 0.921 0.02 1 522 . 93 ILE HD1 H 0.753 0.02 1 523 . 93 ILE CA C 60.946 0.05 1 524 . 93 ILE CB C 38.078 0.05 1 525 . 93 ILE CG1 C 28.294 0.05 1 526 . 93 ILE CD1 C 12.201 0.05 1 527 . 93 ILE N N 131.238 0.05 1 528 . 94 VAL H H 8.637 0.02 1 529 . 94 VAL HA H 4.871 0.02 1 530 . 94 VAL HB H 2.014 0.02 1 531 . 94 VAL HG1 H 0.936 0.02 2 532 . 94 VAL HG2 H 0.981 0.02 2 533 . 94 VAL CA C 60.891 0.05 1 534 . 94 VAL CB C 32.926 0.05 1 535 . 94 VAL N N 131.475 0.05 1 536 . 95 SER H H 8.823 0.02 1 537 . 95 SER HA H 4.562 0.02 1 538 . 95 SER HB2 H 3.826 0.02 2 539 . 95 SER CA C 60.890 0.05 1 540 . 95 SER CB C 64.172 0.05 1 541 . 95 SER N N 124.893 0.05 1 542 . 96 GLN H H 8.454 0.02 1 543 . 96 GLN HA H 4.542 0.02 1 544 . 96 GLN HB2 H 1.936 0.02 2 545 . 96 GLN HG2 H 2.382 0.02 2 546 . 96 GLN N N 125.054 0.05 1 547 . 98 VAL H H 8.204 0.02 1 548 . 98 VAL HA H 4.030 0.02 1 549 . 98 VAL N N 122.504 0.05 1 550 . 99 GLN H H 8.470 0.02 1 551 . 99 GLN HA H 4.263 0.02 1 552 . 99 GLN N N 126.130 0.05 1 553 . 100 ASN H H 8.487 0.02 1 554 . 100 ASN HA H 4.290 0.02 1 555 . 100 ASN N N 125.410 0.05 1 556 . 102 THR H H 8.275 0.02 1 557 . 102 THR HA H 4.542 0.02 1 558 . 102 THR N N 119.528 0.05 1 stop_ save_