data_19670 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of lysine-free (K0) ubiquitin ; _BMRB_accession_number 19670 _BMRB_flat_file_name bmr19670.str _Entry_type original _Submission_date 2013-12-09 _Accession_date 2013-12-09 _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 Huang Tao . . 2 Li Jess R. . 3 Byrd Andrew R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 254 "13C chemical shifts" 219 "15N chemical shifts" 70 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-23 update BMRB 'update entry citation' 2014-03-31 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_primary _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of lysine-free (K0) ubiquitin.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24591328 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Huang Tao . . 2 Li Jess . . 3 Byrd 'R. Andrew' . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_name_full 'Protein science : a publication of the Protein Society' _Journal_volume 23 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 662 _Page_last 667 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'lysine-free (K0) ubiquitin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'lysine-free (K0) ubiquitin' $K-free_ubiquitin 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_K-free_ubiquitin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 8773.008 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 76 _Mol_residue_sequence ; MQIFVRTLTGRTITLEVEPS DTIENVRARIQDREGIPPDQ QRLIFAGRQLEDGRTLSDYN IQRESTLHLVLRLRGG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 GLN 3 3 ILE 4 4 PHE 5 5 VAL 6 6 ARG 7 7 THR 8 8 LEU 9 9 THR 10 10 GLY 11 11 ARG 12 12 THR 13 13 ILE 14 14 THR 15 15 LEU 16 16 GLU 17 17 VAL 18 18 GLU 19 19 PRO 20 20 SER 21 21 ASP 22 22 THR 23 23 ILE 24 24 GLU 25 25 ASN 26 26 VAL 27 27 ARG 28 28 ALA 29 29 ARG 30 30 ILE 31 31 GLN 32 32 ASP 33 33 ARG 34 34 GLU 35 35 GLY 36 36 ILE 37 37 PRO 38 38 PRO 39 39 ASP 40 40 GLN 41 41 GLN 42 42 ARG 43 43 LEU 44 44 ILE 45 45 PHE 46 46 ALA 47 47 GLY 48 48 ARG 49 49 GLN 50 50 LEU 51 51 GLU 52 52 ASP 53 53 GLY 54 54 ARG 55 55 THR 56 56 LEU 57 57 SER 58 58 ASP 59 59 TYR 60 60 ASN 61 61 ILE 62 62 GLN 63 63 ARG 64 64 GLU 65 65 SER 66 66 THR 67 67 LEU 68 68 HIS 69 69 LEU 70 70 VAL 71 71 LEU 72 72 ARG 73 73 LEU 74 74 ARG 75 75 GLY 76 76 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-05 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 2MI8 "Solution Structure Of Lysine-free (k0) Ubiquitin" 100.00 76 100.00 100.00 4.03e-45 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $K-free_ubiquitin 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 $K-free_ubiquitin 'recombinant technology' . Escherichia coli . pET 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 $K-free_ubiquitin 0.5 mM '[U-13C; U-15N]' TRIS 50 mM 'natural abundance' D2O 5 % '[U-100% 2H]' H2O 95 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CS-Rosetta _Saveframe_category software _Name CS-Rosetta _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Vernon, Baker and Bax' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCACO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_C(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _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' 0.01 . M pH 7.2 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HBHA(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'lysine-free (K0) ubiquitin' _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 MET HA H 4.035 0.02 1 2 1 1 MET HB2 H 1.944 0.02 2 3 1 1 MET HB3 H 1.889 0.02 2 4 1 1 MET C C 170.394 0.20 1 5 1 1 MET CA C 54.404 0.20 1 6 1 1 MET CB C 33.084 0.20 1 7 2 2 GLN H H 8.758 0.02 1 8 2 2 GLN HA H 4.945 0.02 1 9 2 2 GLN HB2 H 1.719 0.02 2 10 2 2 GLN HB3 H 1.472 0.02 2 11 2 2 GLN C C 175.532 0.20 1 12 2 2 GLN CA C 55.409 0.20 1 13 2 2 GLN CB C 30.178 0.20 1 14 2 2 GLN N N 123.635 0.10 1 15 3 3 ILE H H 8.332 0.02 1 16 3 3 ILE HA H 4.063 0.02 1 17 3 3 ILE HB H 1.621 0.02 1 18 3 3 ILE C C 172.370 0.20 1 19 3 3 ILE CA C 59.419 0.20 1 20 3 3 ILE CB C 41.887 0.20 1 21 3 3 ILE N N 115.778 0.10 1 22 4 4 PHE H H 8.530 0.02 1 23 4 4 PHE HA H 5.520 0.02 1 24 4 4 PHE HB2 H 2.902 0.02 2 25 4 4 PHE HB3 H 2.736 0.02 2 26 4 4 PHE C C 175.137 0.20 1 27 4 4 PHE CA C 54.970 0.20 1 28 4 4 PHE CB C 41.073 0.20 1 29 4 4 PHE N N 118.678 0.10 1 30 5 5 VAL H H 9.109 0.02 1 31 5 5 VAL HA H 4.687 0.02 1 32 5 5 VAL HB H 1.745 0.02 1 33 5 5 VAL C C 174.525 0.20 1 34 5 5 VAL CA C 60.407 0.20 1 35 5 5 VAL CB C 33.966 0.20 1 36 5 5 VAL N N 120.916 0.10 1 37 6 6 ARG H H 8.931 0.02 1 38 6 6 ARG HA H 4.951 0.02 1 39 6 6 ARG HB2 H 1.549 0.02 2 40 6 6 ARG HB3 H 1.263 0.02 2 41 6 6 ARG C C 176.473 0.20 1 42 6 6 ARG CA C 54.545 0.20 1 43 6 6 ARG CB C 31.226 0.20 1 44 6 6 ARG N N 128.471 0.10 1 45 7 7 THR H H 8.670 0.02 1 46 7 7 THR HA H 4.648 0.02 1 47 7 7 THR C C 176.629 0.20 1 48 7 7 THR CA C 60.971 0.20 1 49 7 7 THR CB C 70.259 0.20 1 50 7 7 THR N N 117.140 0.10 1 51 8 8 LEU H H 9.002 0.02 1 52 8 8 LEU HA H 4.118 0.02 1 53 8 8 LEU HB2 H 1.770 0.02 2 54 8 8 LEU HB3 H 1.574 0.02 2 55 8 8 LEU C C 178.830 0.20 1 56 8 8 LEU CA C 57.619 0.20 1 57 8 8 LEU CB C 41.881 0.20 1 58 8 8 LEU N N 120.643 0.10 1 59 9 9 THR H H 7.500 0.02 1 60 9 9 THR HA H 4.429 0.02 1 61 9 9 THR HB H 4.265 0.02 1 62 9 9 THR C C 175.393 0.20 1 63 9 9 THR CA C 61.346 0.20 1 64 9 9 THR CB C 69.219 0.20 1 65 9 9 THR N N 105.578 0.10 1 66 10 10 GLY H H 7.781 0.02 1 67 10 10 GLY HA2 H 4.194 0.02 2 68 10 10 GLY HA3 H 3.379 0.02 2 69 10 10 GLY C C 173.877 0.20 1 70 10 10 GLY CA C 45.130 0.20 1 71 10 10 GLY N N 109.475 0.10 1 72 11 11 ARG H H 7.098 0.02 1 73 11 11 ARG HA H 4.244 0.02 1 74 11 11 ARG HB2 H 1.582 0.02 2 75 11 11 ARG HB3 H 1.582 0.02 2 76 11 11 ARG C C 175.467 0.20 1 77 11 11 ARG CA C 56.011 0.20 1 78 11 11 ARG CB C 30.820 0.20 1 79 11 11 ARG N N 120.940 0.10 1 80 12 12 THR H H 8.600 0.02 1 81 12 12 THR HA H 5.051 0.02 1 82 12 12 THR HB H 3.776 0.02 1 83 12 12 THR C C 174.290 0.20 1 84 12 12 THR CA C 62.090 0.20 1 85 12 12 THR CB C 70.059 0.20 1 86 12 12 THR N N 120.414 0.10 1 87 13 13 ILE H H 9.204 0.02 1 88 13 13 ILE HA H 4.445 0.02 1 89 13 13 ILE HB H 1.745 0.02 1 90 13 13 ILE C C 174.782 0.20 1 91 13 13 ILE CA C 59.820 0.20 1 92 13 13 ILE CB C 40.712 0.20 1 93 13 13 ILE N N 125.441 0.10 1 94 14 14 THR H H 8.568 0.02 1 95 14 14 THR HA H 4.894 0.02 1 96 14 14 THR HB H 3.902 0.02 1 97 14 14 THR C C 173.625 0.20 1 98 14 14 THR CA C 61.686 0.20 1 99 14 14 THR CB C 69.707 0.20 1 100 14 14 THR N N 120.088 0.10 1 101 15 15 LEU H H 8.682 0.02 1 102 15 15 LEU HA H 4.528 0.02 1 103 15 15 LEU C C 174.050 0.20 1 104 15 15 LEU CA C 53.150 0.20 1 105 15 15 LEU CB C 46.445 0.20 1 106 15 15 LEU N N 125.924 0.10 1 107 16 16 GLU H H 8.091 0.02 1 108 16 16 GLU HA H 4.722 0.02 1 109 16 16 GLU HB2 H 1.732 0.02 2 110 16 16 GLU HB3 H 1.732 0.02 2 111 16 16 GLU C C 175.933 0.20 1 112 16 16 GLU CA C 54.968 0.20 1 113 16 16 GLU CB C 29.344 0.20 1 114 16 16 GLU N N 123.280 0.10 1 115 17 17 VAL H H 8.834 0.02 1 116 17 17 VAL HA H 4.599 0.02 1 117 17 17 VAL HB H 2.185 0.02 1 118 17 17 VAL C C 174.040 0.20 1 119 17 17 VAL CA C 58.568 0.20 1 120 17 17 VAL CB C 35.917 0.20 1 121 17 17 VAL N N 118.847 0.10 1 122 18 18 GLU H H 8.506 0.02 1 123 18 18 GLU C C 176.152 0.20 1 124 18 18 GLU CA C 52.757 0.20 1 125 18 18 GLU CB C 30.527 0.20 1 126 18 18 GLU N N 119.485 0.10 1 127 19 19 PRO HA H 3.961 0.02 1 128 19 19 PRO HB2 H 2.280 0.02 2 129 19 19 PRO HB3 H 1.867 0.02 2 130 19 19 PRO C C 175.090 0.20 1 131 19 19 PRO CA C 65.194 0.20 1 132 19 19 PRO CB C 31.706 0.20 1 133 20 20 SER H H 6.925 0.02 1 134 20 20 SER HA H 4.224 0.02 1 135 20 20 SER HB2 H 4.015 0.02 2 136 20 20 SER HB3 H 3.633 0.02 2 137 20 20 SER C C 174.223 0.20 1 138 20 20 SER CA C 57.265 0.20 1 139 20 20 SER CB C 63.366 0.20 1 140 20 20 SER N N 103.878 0.10 1 141 21 21 ASP H H 7.887 0.02 1 142 21 21 ASP HA H 4.525 0.02 1 143 21 21 ASP HB2 H 2.750 0.02 2 144 21 21 ASP HB3 H 2.360 0.02 2 145 21 21 ASP C C 175.982 0.20 1 146 21 21 ASP CA C 55.545 0.20 1 147 21 21 ASP CB C 40.785 0.20 1 148 21 21 ASP N N 123.859 0.10 1 149 22 22 THR H H 7.887 0.02 1 150 22 22 THR HA H 4.673 0.02 1 151 22 22 THR HB H 4.561 0.02 1 152 22 22 THR C C 176.690 0.20 1 153 22 22 THR CA C 59.642 0.20 1 154 22 22 THR CB C 71.029 0.20 1 155 22 22 THR N N 109.042 0.10 1 156 23 23 ILE H H 8.405 0.02 1 157 23 23 ILE C C 178.601 0.20 1 158 23 23 ILE CA C 62.172 0.20 1 159 23 23 ILE CB C 34.572 0.20 1 160 23 23 ILE N N 120.060 0.10 1 161 24 24 GLU HA H 3.802 0.02 1 162 24 24 GLU HB2 H 1.950 0.02 2 163 24 24 GLU HB3 H 1.819 0.02 2 164 24 24 GLU C C 179.319 0.20 1 165 24 24 GLU CA C 60.527 0.20 1 166 24 24 GLU CB C 27.632 0.20 1 167 25 25 ASN H H 7.626 0.02 1 168 25 25 ASN HA H 4.401 0.02 1 169 25 25 ASN HB2 H 2.934 0.02 2 170 25 25 ASN HB3 H 2.775 0.02 2 171 25 25 ASN C C 177.799 0.20 1 172 25 25 ASN CA C 56.158 0.20 1 173 25 25 ASN CB C 38.476 0.20 1 174 25 25 ASN N N 122.140 0.10 1 175 26 26 VAL H H 7.850 0.02 1 176 26 26 VAL HA H 3.261 0.02 1 177 26 26 VAL HB H 2.158 0.02 1 178 26 26 VAL C C 177.913 0.20 1 179 26 26 VAL CA C 67.519 0.20 1 180 26 26 VAL CB C 30.781 0.20 1 181 26 26 VAL N N 122.256 0.10 1 182 27 27 ARG H H 8.626 0.02 1 183 27 27 ARG HA H 4.307 0.02 1 184 27 27 ARG HB2 H 1.848 0.02 2 185 27 27 ARG HB3 H 1.393 0.02 2 186 27 27 ARG C C 179.974 0.20 1 187 27 27 ARG CA C 59.104 0.20 1 188 27 27 ARG CB C 31.290 0.20 1 189 27 27 ARG N N 117.510 0.10 1 190 28 28 ALA H H 7.729 0.02 1 191 28 28 ALA HA H 4.004 0.02 1 192 28 28 ALA HB H 1.462 0.02 1 193 28 28 ALA C C 179.830 0.20 1 194 28 28 ALA CA C 55.187 0.20 1 195 28 28 ALA CB C 17.680 0.20 1 196 28 28 ALA N N 122.219 0.10 1 197 29 29 ARG H H 7.724 0.02 1 198 29 29 ARG HA H 4.073 0.02 1 199 29 29 ARG HB2 H 1.905 0.02 2 200 29 29 ARG HB3 H 1.777 0.02 2 201 29 29 ARG C C 179.777 0.20 1 202 29 29 ARG CA C 58.730 0.20 1 203 29 29 ARG CB C 30.472 0.20 1 204 29 29 ARG N N 118.597 0.10 1 205 30 30 ILE H H 8.083 0.02 1 206 30 30 ILE HA H 3.372 0.02 1 207 30 30 ILE HB H 2.025 0.02 1 208 30 30 ILE C C 177.651 0.20 1 209 30 30 ILE CA C 65.438 0.20 1 210 30 30 ILE CB C 36.969 0.20 1 211 30 30 ILE N N 120.180 0.10 1 212 31 31 GLN H H 8.402 0.02 1 213 31 31 GLN HA H 3.718 0.02 1 214 31 31 GLN HB2 H 2.262 0.02 2 215 31 31 GLN HB3 H 1.830 0.02 2 216 31 31 GLN C C 178.407 0.20 1 217 31 31 GLN CA C 59.638 0.20 1 218 31 31 GLN CB C 27.647 0.20 1 219 31 31 GLN N N 122.801 0.10 1 220 32 32 ASP H H 7.927 0.02 1 221 32 32 ASP HA H 4.224 0.02 1 222 32 32 ASP HB2 H 2.647 0.02 2 223 32 32 ASP HB3 H 2.647 0.02 2 224 32 32 ASP C C 177.293 0.20 1 225 32 32 ASP CA C 57.121 0.20 1 226 32 32 ASP CB C 41.061 0.20 1 227 32 32 ASP N N 119.437 0.10 1 228 33 33 ARG H H 7.483 0.02 1 229 33 33 ARG HA H 4.157 0.02 1 230 33 33 ARG HB2 H 1.896 0.02 2 231 33 33 ARG HB3 H 1.707 0.02 2 232 33 33 ARG C C 177.476 0.20 1 233 33 33 ARG CA C 57.189 0.20 1 234 33 33 ARG CB C 30.945 0.20 1 235 33 33 ARG N N 115.830 0.10 1 236 34 34 GLU H H 8.494 0.02 1 237 34 34 GLU HA H 4.338 0.02 1 238 34 34 GLU HB2 H 2.148 0.02 2 239 34 34 GLU HB3 H 1.626 0.02 2 240 34 34 GLU C C 177.414 0.20 1 241 34 34 GLU CA C 55.521 0.20 1 242 34 34 GLU CB C 32.594 0.20 1 243 34 34 GLU N N 114.542 0.10 1 244 35 35 GLY H H 8.185 0.02 1 245 35 35 GLY HA2 H 3.782 0.02 2 246 35 35 GLY HA3 H 3.982 0.02 2 247 35 35 GLY C C 173.805 0.20 1 248 35 35 GLY CA C 46.044 0.20 1 249 35 35 GLY N N 109.092 0.10 1 250 36 36 ILE H H 6.068 0.02 1 251 36 36 ILE C C 173.237 0.20 1 252 36 36 ILE CA C 57.537 0.20 1 253 36 36 ILE CB C 40.384 0.20 1 254 36 36 ILE N N 119.935 0.10 1 255 38 38 PRO HA H 3.919 0.02 1 256 38 38 PRO HB2 H 2.114 0.02 2 257 38 38 PRO HB3 H 1.887 0.02 2 258 38 38 PRO C C 177.523 0.20 1 259 38 38 PRO CA C 65.763 0.20 1 260 38 38 PRO CB C 32.570 0.20 1 261 39 39 ASP H H 8.301 0.02 1 262 39 39 ASP HA H 4.268 0.02 1 263 39 39 ASP HB2 H 2.602 0.02 2 264 39 39 ASP HB3 H 2.564 0.02 2 265 39 39 ASP C C 176.487 0.20 1 266 39 39 ASP CA C 55.361 0.20 1 267 39 39 ASP CB C 39.701 0.20 1 268 39 39 ASP N N 113.259 0.10 1 269 40 40 GLN H H 7.750 0.02 1 270 40 40 GLN HA H 4.309 0.02 1 271 40 40 GLN HB2 H 2.334 0.02 2 272 40 40 GLN HB3 H 1.668 0.02 2 273 40 40 GLN C C 175.138 0.20 1 274 40 40 GLN CA C 55.634 0.20 1 275 40 40 GLN CB C 30.061 0.20 1 276 40 40 GLN N N 116.910 0.10 1 277 41 41 GLN H H 7.353 0.02 1 278 41 41 GLN HA H 4.282 0.02 1 279 41 41 GLN HB2 H 1.798 0.02 2 280 41 41 GLN HB3 H 1.798 0.02 2 281 41 41 GLN C C 175.382 0.20 1 282 41 41 GLN CA C 55.656 0.20 1 283 41 41 GLN CB C 31.208 0.20 1 284 41 41 GLN N N 118.112 0.10 1 285 42 42 ARG H H 8.710 0.02 1 286 42 42 ARG HA H 4.369 0.02 1 287 42 42 ARG HB2 H 1.583 0.02 2 288 42 42 ARG HB3 H 1.450 0.02 2 289 42 42 ARG C C 173.501 0.20 1 290 42 42 ARG CA C 54.678 0.20 1 291 42 42 ARG CB C 31.434 0.20 1 292 42 42 ARG N N 123.915 0.10 1 293 43 43 LEU H H 8.565 0.02 1 294 43 43 LEU HA H 5.170 0.02 1 295 43 43 LEU HB2 H 1.391 0.02 2 296 43 43 LEU HB3 H 1.004 0.02 2 297 43 43 LEU C C 175.293 0.20 1 298 43 43 LEU CA C 52.916 0.20 1 299 43 43 LEU CB C 45.962 0.20 1 300 43 43 LEU N N 124.217 0.10 1 301 44 44 ILE H H 9.029 0.02 1 302 44 44 ILE HA H 4.802 0.02 1 303 44 44 ILE HB H 1.576 0.02 1 304 44 44 ILE C C 175.437 0.20 1 305 44 44 ILE CA C 58.829 0.20 1 306 44 44 ILE CB C 40.949 0.20 1 307 44 44 ILE N N 122.043 0.10 1 308 45 45 PHE H H 8.749 0.02 1 309 45 45 PHE HA H 5.042 0.02 1 310 45 45 PHE HB2 H 2.863 0.02 2 311 45 45 PHE HB3 H 2.655 0.02 2 312 45 45 PHE C C 174.454 0.20 1 313 45 45 PHE CA C 56.217 0.20 1 314 45 45 PHE CB C 43.314 0.20 1 315 45 45 PHE N N 124.468 0.10 1 316 46 46 ALA H H 8.969 0.02 1 317 46 46 ALA HA H 3.557 0.02 1 318 46 46 ALA HB H 0.669 0.02 1 319 46 46 ALA C C 177.125 0.20 1 320 46 46 ALA CA C 52.449 0.20 1 321 46 46 ALA CB C 16.302 0.20 1 322 46 46 ALA N N 133.393 0.10 1 323 47 47 GLY H H 7.904 0.02 1 324 47 47 GLY HA2 H 3.967 0.02 2 325 47 47 GLY HA3 H 3.310 0.02 2 326 47 47 GLY C C 173.527 0.20 1 327 47 47 GLY CA C 45.289 0.20 1 328 47 47 GLY N N 102.291 0.10 1 329 48 48 ARG H H 7.942 0.02 1 330 48 48 ARG HA H 4.483 0.02 1 331 48 48 ARG HB2 H 1.820 0.02 2 332 48 48 ARG HB3 H 1.820 0.02 2 333 48 48 ARG C C 174.250 0.20 1 334 48 48 ARG CA C 54.536 0.20 1 335 48 48 ARG CB C 32.334 0.20 1 336 48 48 ARG N N 121.697 0.10 1 337 49 49 GLN H H 8.588 0.02 1 338 49 49 GLN HA H 4.433 0.02 1 339 49 49 GLN HB2 H 1.852 0.02 2 340 49 49 GLN HB3 H 1.852 0.02 2 341 49 49 GLN C C 175.217 0.20 1 342 49 49 GLN CA C 55.824 0.20 1 343 49 49 GLN CB C 29.378 0.20 1 344 49 49 GLN N N 123.423 0.10 1 345 50 50 LEU H H 8.444 0.02 1 346 50 50 LEU HA H 3.896 0.02 1 347 50 50 LEU HB2 H 1.356 0.02 2 348 50 50 LEU HB3 H 0.799 0.02 2 349 50 50 LEU C C 176.680 0.20 1 350 50 50 LEU CA C 54.287 0.20 1 351 50 50 LEU CB C 41.317 0.20 1 352 50 50 LEU N N 124.828 0.10 1 353 51 51 GLU H H 8.250 0.02 1 354 51 51 GLU HA H 4.452 0.02 1 355 51 51 GLU HB2 H 2.080 0.02 2 356 51 51 GLU HB3 H 1.731 0.02 2 357 51 51 GLU C C 174.438 0.20 1 358 51 51 GLU CA C 54.942 0.20 1 359 51 51 GLU CB C 32.217 0.20 1 360 51 51 GLU N N 123.313 0.10 1 361 52 52 ASP H H 8.285 0.02 1 362 52 52 ASP C C 177.576 0.20 1 363 52 52 ASP CA C 55.439 0.20 1 364 52 52 ASP CB C 40.374 0.20 1 365 52 52 ASP N N 119.305 0.10 1 366 53 53 GLY HA2 H 3.794 0.02 2 367 53 53 GLY HA3 H 4.088 0.02 2 368 53 53 GLY C C 174.245 0.20 1 369 53 53 GLY CA C 44.983 0.20 1 370 54 54 ARG H H 7.236 0.02 1 371 54 54 ARG HA H 4.662 0.02 1 372 54 54 ARG HB2 H 2.045 0.02 2 373 54 54 ARG HB3 H 2.045 0.02 2 374 54 54 ARG C C 175.360 0.20 1 375 54 54 ARG CA C 53.905 0.20 1 376 54 54 ARG CB C 33.560 0.20 1 377 54 54 ARG N N 118.866 0.10 1 378 55 55 THR H H 8.876 0.02 1 379 55 55 THR HA H 5.082 0.02 1 380 55 55 THR HB H 4.403 0.02 1 381 55 55 THR C C 176.366 0.20 1 382 55 55 THR CA C 59.655 0.20 1 383 55 55 THR CB C 72.290 0.20 1 384 55 55 THR N N 109.932 0.10 1 385 56 56 LEU H H 8.077 0.02 1 386 56 56 LEU HA H 3.910 0.02 1 387 56 56 LEU HB2 H 1.948 0.02 2 388 56 56 LEU HB3 H 1.028 0.02 2 389 56 56 LEU C C 180.572 0.20 1 390 56 56 LEU CA C 58.753 0.20 1 391 56 56 LEU CB C 40.221 0.20 1 392 56 56 LEU N N 118.277 0.10 1 393 57 57 SER H H 8.339 0.02 1 394 57 57 SER HA H 4.103 0.02 1 395 57 57 SER HB2 H 3.661 0.02 2 396 57 57 SER HB3 H 3.661 0.02 2 397 57 57 SER C C 178.080 0.20 1 398 57 57 SER CA C 61.041 0.20 1 399 57 57 SER CB C 62.472 0.20 1 400 57 57 SER N N 113.377 0.10 1 401 58 58 ASP H H 7.789 0.02 1 402 58 58 ASP HA H 4.167 0.02 1 403 58 58 ASP HB2 H 2.870 0.02 2 404 58 58 ASP HB3 H 2.163 0.02 2 405 58 58 ASP C C 177.173 0.20 1 406 58 58 ASP CA C 57.445 0.20 1 407 58 58 ASP CB C 40.287 0.20 1 408 58 58 ASP N N 124.332 0.10 1 409 59 59 TYR H H 7.183 0.02 1 410 59 59 TYR HA H 4.455 0.02 1 411 59 59 TYR HB2 H 3.325 0.02 2 412 59 59 TYR HB3 H 2.404 0.02 2 413 59 59 TYR C C 174.445 0.20 1 414 59 59 TYR CA C 58.351 0.20 1 415 59 59 TYR CB C 39.887 0.20 1 416 59 59 TYR N N 115.807 0.10 1 417 60 60 ASN H H 8.041 0.02 1 418 60 60 ASN HA H 4.216 0.02 1 419 60 60 ASN HB2 H 3.173 0.02 2 420 60 60 ASN HB3 H 2.692 0.02 2 421 60 60 ASN C C 173.986 0.20 1 422 60 60 ASN CA C 54.193 0.20 1 423 60 60 ASN CB C 37.215 0.20 1 424 60 60 ASN N N 115.490 0.10 1 425 61 61 ILE H H 7.016 0.02 1 426 61 61 ILE HA H 3.159 0.02 1 427 61 61 ILE HB H 1.214 0.02 1 428 61 61 ILE C C 174.202 0.20 1 429 61 61 ILE CA C 62.449 0.20 1 430 61 61 ILE CB C 36.592 0.20 1 431 61 61 ILE N N 118.811 0.10 1 432 62 62 GLN H H 7.486 0.02 1 433 62 62 GLN HA H 4.381 0.02 1 434 62 62 GLN HB2 H 2.087 0.02 2 435 62 62 GLN HB3 H 1.737 0.02 2 436 62 62 GLN C C 175.245 0.20 1 437 62 62 GLN CA C 53.510 0.20 1 438 62 62 GLN CB C 31.806 0.20 1 439 62 62 GLN N N 124.972 0.10 1 440 63 63 ARG H H 8.331 0.02 1 441 63 63 ARG HA H 3.827 0.02 1 442 63 63 ARG HB2 H 1.867 0.02 2 443 63 63 ARG HB3 H 1.706 0.02 2 444 63 63 ARG C C 175.804 0.20 1 445 63 63 ARG CA C 57.696 0.20 1 446 63 63 ARG CB C 30.032 0.20 1 447 63 63 ARG N N 120.380 0.10 1 448 64 64 GLU H H 9.208 0.02 1 449 64 64 GLU HA H 3.177 0.02 1 450 64 64 GLU HB2 H 2.271 0.02 2 451 64 64 GLU HB3 H 2.413 0.02 2 452 64 64 GLU C C 175.039 0.20 1 453 64 64 GLU CA C 58.743 0.20 1 454 64 64 GLU CB C 25.967 0.20 1 455 64 64 GLU N N 115.308 0.10 1 456 65 65 SER H H 7.687 0.02 1 457 65 65 SER HA H 4.481 0.02 1 458 65 65 SER HB2 H 3.744 0.02 2 459 65 65 SER HB3 H 3.517 0.02 2 460 65 65 SER C C 171.932 0.20 1 461 65 65 SER CA C 61.046 0.20 1 462 65 65 SER CB C 64.853 0.20 1 463 65 65 SER N N 115.356 0.10 1 464 66 66 THR H H 8.593 0.02 1 465 66 66 THR HA H 5.113 0.02 1 466 66 66 THR HB H 3.920 0.02 1 467 66 66 THR C C 173.387 0.20 1 468 66 66 THR CA C 62.424 0.20 1 469 66 66 THR CB C 70.200 0.20 1 470 66 66 THR N N 117.478 0.10 1 471 67 67 LEU H H 9.288 0.02 1 472 67 67 LEU HA H 4.932 0.02 1 473 67 67 LEU HB2 H 1.464 0.02 2 474 67 67 LEU HB3 H 1.464 0.02 2 475 67 67 LEU C C 175.084 0.20 1 476 67 67 LEU CA C 53.671 0.20 1 477 67 67 LEU CB C 44.098 0.20 1 478 67 67 LEU N N 127.755 0.10 1 479 68 68 HIS H H 9.097 0.02 1 480 68 68 HIS HA H 4.915 0.02 1 481 68 68 HIS HB2 H 2.814 0.02 2 482 68 68 HIS HB3 H 2.814 0.02 2 483 68 68 HIS C C 174.005 0.20 1 484 68 68 HIS CA C 56.008 0.20 1 485 68 68 HIS CB C 32.658 0.20 1 486 68 68 HIS N N 119.986 0.10 1 487 69 69 LEU H H 8.031 0.02 1 488 69 69 LEU HA H 5.033 0.02 1 489 69 69 LEU HB2 H 1.586 0.02 2 490 69 69 LEU HB3 H 1.057 0.02 2 491 69 69 LEU C C 175.250 0.20 1 492 69 69 LEU CA C 53.927 0.20 1 493 69 69 LEU CB C 43.657 0.20 1 494 69 69 LEU N N 123.932 0.10 1 495 70 70 VAL H H 8.940 0.02 1 496 70 70 VAL HA H 4.307 0.02 1 497 70 70 VAL HB H 1.918 0.02 1 498 70 70 VAL C C 174.236 0.20 1 499 70 70 VAL CA C 60.034 0.20 1 500 70 70 VAL CB C 35.108 0.20 1 501 70 70 VAL N N 123.453 0.10 1 502 71 71 LEU H H 8.155 0.02 1 503 71 71 LEU HA H 4.601 0.02 1 504 71 71 LEU HB2 H 1.463 0.02 2 505 71 71 LEU HB3 H 1.463 0.02 2 506 71 71 LEU C C 177.607 0.20 1 507 71 71 LEU CA C 54.763 0.20 1 508 71 71 LEU CB C 42.471 0.20 1 509 71 71 LEU N N 123.241 0.10 1 510 72 72 ARG H H 8.365 0.02 1 511 72 72 ARG HA H 4.076 0.02 1 512 72 72 ARG HB2 H 1.599 0.02 2 513 72 72 ARG HB3 H 1.343 0.02 2 514 72 72 ARG C C 175.163 0.20 1 515 72 72 ARG CA C 55.909 0.20 1 516 72 72 ARG CB C 31.149 0.20 1 517 72 72 ARG N N 123.839 0.10 1 518 73 73 LEU H H 8.219 0.02 1 519 73 73 LEU HA H 4.249 0.02 1 520 73 73 LEU HB2 H 1.454 0.02 2 521 73 73 LEU HB3 H 1.454 0.02 2 522 73 73 LEU C C 177.192 0.20 1 523 73 73 LEU CA C 54.640 0.20 1 524 73 73 LEU CB C 42.352 0.20 1 525 73 73 LEU N N 124.497 0.10 1 526 74 74 ARG H H 8.334 0.02 1 527 74 74 ARG HA H 4.134 0.02 1 528 74 74 ARG HB2 H 1.681 0.02 2 529 74 74 ARG HB3 H 1.681 0.02 2 530 74 74 ARG C C 176.717 0.20 1 531 74 74 ARG CA C 56.554 0.20 1 532 74 74 ARG CB C 30.421 0.20 1 533 74 74 ARG N N 122.174 0.10 1 534 75 75 GLY H H 8.367 0.02 1 535 75 75 GLY HA2 H 3.820 0.02 2 536 75 75 GLY HA3 H 3.820 0.02 2 537 75 75 GLY C C 173.443 0.20 1 538 75 75 GLY CA C 45.126 0.20 1 539 75 75 GLY N N 111.081 0.10 1 540 76 76 GLY H H 7.822 0.02 1 541 76 76 GLY C C 178.961 0.20 1 542 76 76 GLY CA C 45.940 0.20 1 543 76 76 GLY N N 115.063 0.10 1 stop_ save_