data_34351 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR ensemble for human ubiquitin at 298K compiled using the CoMAND method ; _BMRB_accession_number 34351 _BMRB_flat_file_name bmr34351.str _Entry_type original _Submission_date 2019-01-09 _Accession_date 2019-01-09 _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 ElGamacy M. . . 2 Truffault V. . . 3 Zhu H. . . 4 Coles M. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 228 "13C chemical shifts" 325 "15N chemical shifts" 79 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-10-03 original BMRB . stop_ _Original_release_date 2019-09-26 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Mapping Local Conformational Landscapes of Proteins in Solution. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30930065 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 ElGamacy M. . . 2 Riss M. . . 3 Zhu H. . . 4 Truffault V. . . 5 Coles M. . . stop_ _Journal_abbreviation Structure _Journal_volume 27 _Journal_issue 5 _Journal_ASTM STRUE6 _Journal_ISSN 0969-2126 _Journal_CSD 2005 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 853 _Page_last 865 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Polyubiquitin-B _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _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 entity_1 _Molecular_mass 8836.156 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 79 _Mol_residue_sequence ; AMGMQIFVKTLTGKTITLEV EPSDTIENVKAKIQDKEGIP PDQQRLIFAGKQLEDGRTLS DYNIQKESTLHLVLRLRGG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 ALA 2 -1 MET 3 0 GLY 4 1 MET 5 2 GLN 6 3 ILE 7 4 PHE 8 5 VAL 9 6 LYS 10 7 THR 11 8 LEU 12 9 THR 13 10 GLY 14 11 LYS 15 12 THR 16 13 ILE 17 14 THR 18 15 LEU 19 16 GLU 20 17 VAL 21 18 GLU 22 19 PRO 23 20 SER 24 21 ASP 25 22 THR 26 23 ILE 27 24 GLU 28 25 ASN 29 26 VAL 30 27 LYS 31 28 ALA 32 29 LYS 33 30 ILE 34 31 GLN 35 32 ASP 36 33 LYS 37 34 GLU 38 35 GLY 39 36 ILE 40 37 PRO 41 38 PRO 42 39 ASP 43 40 GLN 44 41 GLN 45 42 ARG 46 43 LEU 47 44 ILE 48 45 PHE 49 46 ALA 50 47 GLY 51 48 LYS 52 49 GLN 53 50 LEU 54 51 GLU 55 52 ASP 56 53 GLY 57 54 ARG 58 55 THR 59 56 LEU 60 57 SER 61 58 ASP 62 59 TYR 63 60 ASN 64 61 ILE 65 62 GLN 66 63 LYS 67 64 GLU 68 65 SER 69 66 THR 70 67 LEU 71 68 HIS 72 69 LEU 73 70 VAL 74 71 LEU 75 72 ARG 76 73 LEU 77 74 ARG 78 75 GLY 79 76 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens UBB 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 $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.0 mM [U-99% 13C; U-99% 15N] human ubiquitin, 40 mM sodium phosphate, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 40 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name Sparky _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name Rosetta _Version 3.6 loop_ _Vendor _Address _Electronic_address 'Das & Baker' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name 'NAMD 2.12' _Version . loop_ _Vendor _Address _Electronic_address 'University of Illinois' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_5 _Saveframe_category software _Name SHINE _Version . loop_ _Vendor _Address _Electronic_address 'Riss & Coles' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_6 _Saveframe_category software _Name CoMAND _Version . loop_ _Vendor _Address _Electronic_address 'in house' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_CNH-NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CNH-NOESY' _Sample_label $sample_1 save_ save_3D_C(CO)NH_2 _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' 100 . mM pH 5.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D CNH-NOESY' '3D C(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 4 MET H H 8.88 0.02 1 2 1 4 MET HA H 4.54 0.02 1 3 1 4 MET C C 172.93 0.05 1 4 1 4 MET CA C 54.60 0.05 1 5 1 4 MET CB C 31.89 0.05 1 6 1 4 MET CG C 34.74 0.05 1 7 1 4 MET N N 119.78 0.05 1 8 2 5 GLN H H 8.21 0.02 1 9 2 5 GLN HA H 5.26 0.02 1 10 2 5 GLN HE21 H 7.64 0.02 1 11 2 5 GLN HE22 H 6.63 0.02 1 12 2 5 GLN C C 175.89 0.05 1 13 2 5 GLN CA C 54.18 0.05 1 14 2 5 GLN CB C 30.82 0.05 1 15 2 5 GLN CG C 34.33 0.05 1 16 2 5 GLN N N 121.15 0.05 1 17 2 5 GLN NE2 N 112.11 0.05 1 18 3 6 ILE H H 8.22 0.02 1 19 3 6 ILE HA H 4.12 0.02 1 20 3 6 ILE HB H 1.72 0.02 1 21 3 6 ILE HG2 H 0.57 0.02 1 22 3 6 ILE HD1 H 0.54 0.02 1 23 3 6 ILE C C 172.25 0.05 1 24 3 6 ILE CA C 59.27 0.05 1 25 3 6 ILE CB C 41.98 0.05 1 26 3 6 ILE CG1 C 24.76 0.05 1 27 3 6 ILE CG2 C 17.82 0.05 1 28 3 6 ILE CD1 C 14.13 0.05 1 29 3 6 ILE N N 114.24 0.05 1 30 4 7 PHE H H 8.52 0.02 1 31 4 7 PHE HA H 5.56 0.02 1 32 4 7 PHE C C 175.02 0.05 1 33 4 7 PHE CA C 54.94 0.05 1 34 4 7 PHE CB C 41.18 0.05 1 35 4 7 PHE N N 118.56 0.05 1 36 5 8 VAL H H 9.24 0.02 1 37 5 8 VAL HA H 4.71 0.02 1 38 5 8 VAL HB H 1.81 0.02 1 39 5 8 VAL HG1 H 0.62 0.02 1 40 5 8 VAL HG2 H 0.78 0.02 1 41 5 8 VAL C C 174.66 0.05 1 42 5 8 VAL CA C 60.36 0.05 1 43 5 8 VAL CB C 34.09 0.05 1 44 5 8 VAL CG1 C 22.13 0.05 1 45 5 8 VAL CG2 C 20.69 0.05 1 46 5 8 VAL N N 121.31 0.05 1 47 6 9 LYS H H 8.85 0.02 1 48 6 9 LYS HA H 5.21 0.02 1 49 6 9 LYS C C 176.94 0.05 1 50 6 9 LYS CA C 54.56 0.05 1 51 6 9 LYS CB C 34.25 0.05 1 52 6 9 LYS CG C 25.05 0.05 1 53 6 9 LYS CD C 29.09 0.05 1 54 6 9 LYS CE C 41.88 0.05 1 55 6 9 LYS N N 127.87 0.05 1 56 7 10 THR H H 8.67 0.02 1 57 7 10 THR HA H 4.84 0.02 1 58 7 10 THR HG2 H 1.12 0.02 1 59 7 10 THR C C 176.73 0.05 1 60 7 10 THR CA C 60.42 0.05 1 61 7 10 THR CB C 70.46 0.05 1 62 7 10 THR CG2 C 21.35 0.05 1 63 7 10 THR N N 115.51 0.05 1 64 8 11 LEU H H 9.06 0.02 1 65 8 11 LEU HA H 4.19 0.02 1 66 8 11 LEU HD1 H 0.99 0.02 1 67 8 11 LEU HD2 H 0.92 0.02 1 68 8 11 LEU C C 178.67 0.05 1 69 8 11 LEU CA C 57.41 0.05 1 70 8 11 LEU CB C 41.87 0.05 1 71 8 11 LEU CG C 27.18 0.05 1 72 8 11 LEU CD1 C 25.32 0.05 1 73 8 11 LEU CD2 C 23.67 0.05 1 74 8 11 LEU N N 121.35 0.05 1 75 9 12 THR H H 7.57 0.02 1 76 9 12 THR HA H 4.41 0.02 1 77 9 12 THR HG2 H 1.20 0.02 1 78 9 12 THR C C 175.33 0.05 1 79 9 12 THR CA C 61.25 0.05 1 80 9 12 THR CB C 68.97 0.05 1 81 9 12 THR CG2 C 21.76 0.05 1 82 9 12 THR N N 105.89 0.05 1 83 10 13 GLY H H 7.75 0.02 1 84 10 13 GLY HA2 H 4.25 0.02 2 85 10 13 GLY HA3 H 3.48 0.02 2 86 10 13 GLY C C 173.80 0.05 1 87 10 13 GLY CA C 45.26 0.05 1 88 10 13 GLY N N 109.24 0.05 1 89 11 14 LYS H H 7.20 0.02 1 90 11 14 LYS HA H 4.24 0.02 1 91 11 14 LYS C C 175.59 0.05 1 92 11 14 LYS CA C 56.17 0.05 1 93 11 14 LYS CB C 33.33 0.05 1 94 11 14 LYS CG C 24.96 0.05 1 95 11 14 LYS CD C 29.31 0.05 1 96 11 14 LYS CE C 41.67 0.05 1 97 11 14 LYS N N 121.94 0.05 1 98 12 15 THR H H 8.57 0.02 1 99 12 15 THR HA H 4.97 0.02 1 100 12 15 THR HB H 3.86 0.02 1 101 12 15 THR HG2 H 1.01 0.02 1 102 12 15 THR C C 174.15 0.05 1 103 12 15 THR CA C 62.26 0.05 1 104 12 15 THR CB C 69.69 0.05 1 105 12 15 THR CG2 C 21.77 0.05 1 106 12 15 THR N N 120.63 0.05 1 107 13 16 ILE H H 9.45 0.02 1 108 13 16 ILE HA H 4.44 0.02 1 109 13 16 ILE HB H 1.75 0.02 1 110 13 16 ILE HG2 H 0.81 0.02 1 111 13 16 ILE HD1 H 0.66 0.02 1 112 13 16 ILE C C 174.99 0.05 1 113 13 16 ILE CA C 59.97 0.05 1 114 13 16 ILE CB C 40.71 0.05 1 115 13 16 ILE CG1 C 26.81 0.05 1 116 13 16 ILE CG2 C 17.67 0.05 1 117 13 16 ILE CD1 C 14.33 0.05 1 118 13 16 ILE N N 127.82 0.05 1 119 14 17 THR H H 8.70 0.02 1 120 14 17 THR HA H 4.90 0.02 1 121 14 17 THR HB H 3.96 0.02 1 122 14 17 THR HG2 H 1.05 0.02 1 123 14 17 THR C C 173.57 0.05 1 124 14 17 THR CA C 62.11 0.05 1 125 14 17 THR CB C 69.49 0.05 1 126 14 17 THR CG2 C 21.67 0.05 1 127 14 17 THR N N 122.13 0.05 1 128 15 18 LEU H H 8.73 0.02 1 129 15 18 LEU HA H 4.44 0.02 1 130 15 18 LEU HD1 H 0.65 0.02 1 131 15 18 LEU HD2 H 0.70 0.02 1 132 15 18 LEU C C 174.72 0.05 1 133 15 18 LEU CA C 52.70 0.05 1 134 15 18 LEU CB C 46.50 0.05 1 135 15 18 LEU CG C 27.12 0.05 1 136 15 18 LEU CD1 C 26.75 0.05 1 137 15 18 LEU CD2 C 23.93 0.05 1 138 15 18 LEU N N 125.30 0.05 1 139 16 19 GLU H H 8.09 0.02 1 140 16 19 GLU HA H 4.77 0.02 1 141 16 19 GLU C C 175.72 0.05 1 142 16 19 GLU CA C 55.52 0.05 1 143 16 19 GLU CB C 29.72 0.05 1 144 16 19 GLU CG C 36.03 0.05 1 145 16 19 GLU N N 122.04 0.05 1 146 17 20 VAL H H 8.63 0.02 1 147 17 20 VAL HA H 4.66 0.02 1 148 17 20 VAL HB H 2.27 0.02 1 149 17 20 VAL HG1 H 0.63 0.02 1 150 17 20 VAL HG2 H 0.39 0.02 1 151 17 20 VAL C C 173.71 0.05 1 152 17 20 VAL CA C 58.50 0.05 1 153 17 20 VAL CB C 36.44 0.05 1 154 17 20 VAL CG1 C 21.98 0.05 1 155 17 20 VAL CG2 C 19.05 0.05 1 156 17 20 VAL N N 116.73 0.05 1 157 18 21 GLU H H 8.45 0.02 1 158 18 21 GLU HA H 4.84 0.02 1 159 18 21 GLU CA C 53.32 0.05 1 160 18 21 GLU CB C 30.99 0.05 1 161 18 21 GLU CG C 36.13 0.05 1 162 18 21 GLU N N 118.20 0.05 1 163 19 22 PRO HA H 4.01 0.02 1 164 19 22 PRO CA C 65.36 0.05 1 165 19 22 PRO CB C 31.73 0.05 1 166 19 22 PRO CG C 27.92 0.05 1 167 19 22 PRO CD C 50.44 0.05 1 168 20 23 SER H H 7.01 0.02 1 169 20 23 SER HA H 3.74 0.02 1 170 20 23 SER C C 174.42 0.05 1 171 20 23 SER CA C 57.28 0.05 1 172 20 23 SER CB C 63.28 0.05 1 173 20 23 SER N N 103.66 0.05 1 174 21 24 ASP H H 7.95 0.02 1 175 21 24 ASP HA H 4.54 0.02 1 176 21 24 ASP C C 176.19 0.05 1 177 21 24 ASP CA C 55.92 0.05 1 178 21 24 ASP CB C 40.78 0.05 1 179 21 24 ASP N N 123.79 0.05 1 180 22 25 THR H H 7.78 0.02 1 181 22 25 THR HA H 4.81 0.02 1 182 22 25 THR HG2 H 1.20 0.02 1 183 22 25 THR C C 176.56 0.05 1 184 22 25 THR CA C 59.47 0.05 1 185 22 25 THR CB C 71.15 0.05 1 186 22 25 THR CG2 C 22.14 0.05 1 187 22 25 THR N N 109.23 0.05 1 188 23 26 ILE H H 8.44 0.02 1 189 23 26 ILE HA H 3.55 0.02 1 190 23 26 ILE HB H 2.41 0.02 1 191 23 26 ILE HG2 H 0.73 0.02 1 192 23 26 ILE HD1 H 0.51 0.02 1 193 23 26 ILE CA C 62.22 0.05 1 194 23 26 ILE CB C 34.41 0.05 1 195 23 26 ILE CG1 C 27.79 0.05 1 196 23 26 ILE CG2 C 17.96 0.05 1 197 23 26 ILE CD1 C 9.07 0.05 1 198 23 26 ILE N N 121.34 0.05 1 199 24 27 GLU HA H 3.80 0.02 1 200 24 27 GLU C C 178.80 0.05 1 201 24 27 GLU CA C 60.55 0.05 1 202 24 27 GLU CB C 28.61 0.05 1 203 24 27 GLU CG C 36.03 0.05 1 204 25 28 ASN H H 7.86 0.02 1 205 25 28 ASN HA H 4.42 0.02 1 206 25 28 ASN HD21 H 7.80 0.02 1 207 25 28 ASN HD22 H 6.82 0.02 1 208 25 28 ASN C C 178.18 0.05 1 209 25 28 ASN CA C 55.84 0.05 1 210 25 28 ASN CB C 38.25 0.05 1 211 25 28 ASN N N 121.31 0.05 1 212 25 28 ASN ND2 N 109.84 0.05 1 213 26 29 VAL H H 8.04 0.02 1 214 26 29 VAL HA H 3.33 0.02 1 215 26 29 VAL HB H 2.25 0.02 1 216 26 29 VAL HG1 H 0.64 0.02 1 217 26 29 VAL HG2 H 0.92 0.02 1 218 26 29 VAL C C 177.68 0.05 1 219 26 29 VAL CA C 67.58 0.05 1 220 26 29 VAL CB C 30.71 0.05 1 221 26 29 VAL CG1 C 21.45 0.05 1 222 26 29 VAL CG2 C 23.57 0.05 1 223 26 29 VAL N N 122.18 0.05 1 224 27 30 LYS H H 8.48 0.02 1 225 27 30 LYS HA H 4.53 0.02 1 226 27 30 LYS C C 180.31 0.05 1 227 27 30 LYS CA C 59.08 0.05 1 228 27 30 LYS CB C 33.57 0.05 1 229 27 30 LYS CG C 26.09 0.05 1 230 27 30 LYS CD C 30.52 0.05 1 231 27 30 LYS CE C 42.20 0.05 1 232 27 30 LYS N N 119.09 0.05 1 233 28 31 ALA H H 7.91 0.02 1 234 28 31 ALA HA H 4.06 0.02 1 235 28 31 ALA HB H 1.57 0.02 1 236 28 31 ALA C C 180.06 0.05 1 237 28 31 ALA CA C 55.31 0.05 1 238 28 31 ALA CB C 17.66 0.05 1 239 28 31 ALA N N 123.49 0.05 1 240 29 32 LYS H H 7.80 0.02 1 241 29 32 LYS HA H 4.12 0.02 1 242 29 32 LYS C C 180.10 0.05 1 243 29 32 LYS CA C 59.69 0.05 1 244 29 32 LYS CB C 33.24 0.05 1 245 29 32 LYS CG C 26.31 0.05 1 246 29 32 LYS CD C 30.16 0.05 1 247 29 32 LYS CE C 42.32 0.05 1 248 29 32 LYS N N 120.32 0.05 1 249 30 33 ILE H H 8.21 0.02 1 250 30 33 ILE HA H 3.42 0.02 1 251 30 33 ILE HB H 2.26 0.02 1 252 30 33 ILE HG2 H 0.64 0.02 1 253 30 33 ILE HD1 H 0.83 0.02 1 254 30 33 ILE C C 178.02 0.05 1 255 30 33 ILE CA C 66.03 0.05 1 256 30 33 ILE CB C 36.67 0.05 1 257 30 33 ILE CG1 C 31.03 0.05 1 258 30 33 ILE CG2 C 17.09 0.05 1 259 30 33 ILE CD1 C 15.04 0.05 1 260 30 33 ILE N N 121.28 0.05 1 261 31 34 GLN H H 8.48 0.02 1 262 31 34 GLN HA H 3.76 0.02 1 263 31 34 GLN HE21 H 7.58 0.02 1 264 31 34 GLN HE22 H 6.74 0.02 1 265 31 34 GLN C C 178.69 0.05 1 266 31 34 GLN CA C 59.93 0.05 1 267 31 34 GLN CB C 27.62 0.05 1 268 31 34 GLN CG C 33.76 0.05 1 269 31 34 GLN N N 123.59 0.05 1 270 31 34 GLN NE2 N 110.17 0.05 1 271 32 35 ASP H H 7.96 0.02 1 272 32 35 ASP HA H 4.24 0.02 1 273 32 35 ASP C C 177.17 0.05 1 274 32 35 ASP CA C 57.34 0.05 1 275 32 35 ASP CB C 40.91 0.05 1 276 32 35 ASP N N 119.85 0.05 1 277 33 36 LYS H H 7.37 0.02 1 278 33 36 LYS HA H 4.22 0.02 1 279 33 36 LYS C C 177.67 0.05 1 280 33 36 LYS CA C 58.14 0.05 1 281 33 36 LYS CB C 33.91 0.05 1 282 33 36 LYS CG C 25.16 0.05 1 283 33 36 LYS CD C 28.88 0.05 1 284 33 36 LYS CE C 41.90 0.05 1 285 33 36 LYS N N 115.50 0.05 1 286 34 37 GLU H H 8.65 0.02 1 287 34 37 GLU HA H 4.48 0.02 1 288 34 37 GLU C C 177.74 0.05 1 289 34 37 GLU CA C 55.28 0.05 1 290 34 37 GLU CB C 33.24 0.05 1 291 34 37 GLU CG C 36.31 0.05 1 292 34 37 GLU N N 114.29 0.05 1 293 35 38 GLY H H 8.43 0.02 1 294 35 38 GLY HA2 H 4.05 0.02 2 295 35 38 GLY HA3 H 3.88 0.02 2 296 35 38 GLY C C 173.76 0.05 1 297 35 38 GLY CA C 45.95 0.05 1 298 35 38 GLY N N 108.93 0.05 1 299 36 39 ILE H H 6.07 0.02 1 300 36 39 ILE HA H 4.36 0.02 1 301 36 39 ILE HB H 1.37 0.02 1 302 36 39 ILE HG2 H 0.87 0.02 1 303 36 39 ILE HD1 H 0.73 0.02 1 304 36 39 ILE CA C 57.66 0.05 1 305 36 39 ILE CB C 40.38 0.05 1 306 36 39 ILE CG1 C 26.95 0.05 1 307 36 39 ILE CG2 C 17.56 0.05 1 308 36 39 ILE CD1 C 13.51 0.05 1 309 36 39 ILE N N 120.36 0.05 1 310 37 40 PRO CA C 61.41 0.05 1 311 37 40 PRO CB C 31.66 0.05 1 312 37 40 PRO CG C 28.07 0.05 1 313 37 40 PRO CD C 50.93 0.05 1 314 38 41 PRO HA H 3.99 0.02 1 315 38 41 PRO HB3 H 2.07 0.02 2 316 38 41 PRO CA C 66.09 0.05 1 317 38 41 PRO CB C 32.70 0.05 1 318 38 41 PRO CG C 27.71 0.05 1 319 38 41 PRO CD C 51.12 0.05 1 320 39 42 ASP H H 8.46 0.02 1 321 39 42 ASP HA H 4.33 0.02 1 322 39 42 ASP C C 176.87 0.05 1 323 39 42 ASP CA C 55.71 0.05 1 324 39 42 ASP CB C 39.66 0.05 1 325 39 42 ASP N N 113.66 0.05 1 326 40 43 GLN H H 7.74 0.02 1 327 40 43 GLN HA H 4.38 0.02 1 328 40 43 GLN HE21 H 7.61 0.02 1 329 40 43 GLN HE22 H 6.68 0.02 1 330 40 43 GLN C C 175.24 0.05 1 331 40 43 GLN CA C 55.48 0.05 1 332 40 43 GLN CB C 29.94 0.05 1 333 40 43 GLN CG C 34.28 0.05 1 334 40 43 GLN N N 116.89 0.05 1 335 40 43 GLN NE2 N 111.20 0.05 1 336 41 44 GLN H H 7.41 0.02 1 337 41 44 GLN HA H 4.14 0.02 1 338 41 44 GLN HE21 H 6.10 0.02 1 339 41 44 GLN HE22 H 6.44 0.02 1 340 41 44 GLN C C 175.97 0.05 1 341 41 44 GLN CA C 56.58 0.05 1 342 41 44 GLN CB C 31.45 0.05 1 343 41 44 GLN CG C 33.41 0.05 1 344 41 44 GLN N N 118.04 0.05 1 345 41 44 GLN NE2 N 104.31 0.05 1 346 42 45 ARG H H 8.43 0.02 1 347 42 45 ARG HA H 4.39 0.02 1 348 42 45 ARG C C 173.70 0.05 1 349 42 45 ARG CA C 55.10 0.05 1 350 42 45 ARG CB C 31.67 0.05 1 351 42 45 ARG CG C 27.08 0.05 1 352 42 45 ARG CD C 43.62 0.05 1 353 42 45 ARG N N 123.06 0.05 1 354 43 46 LEU H H 8.76 0.02 1 355 43 46 LEU HA H 5.25 0.02 1 356 43 46 LEU HD1 H 0.70 0.02 1 357 43 46 LEU HD2 H 0.74 0.02 1 358 43 46 LEU C C 175.08 0.05 1 359 43 46 LEU CA C 52.98 0.05 1 360 43 46 LEU CB C 45.64 0.05 1 361 43 46 LEU CG C 26.97 0.05 1 362 43 46 LEU CD1 C 25.83 0.05 1 363 43 46 LEU CD2 C 24.09 0.05 1 364 43 46 LEU N N 124.39 0.05 1 365 44 47 ILE H H 9.00 0.02 1 366 44 47 ILE HA H 4.83 0.02 1 367 44 47 ILE HB H 1.66 0.02 1 368 44 47 ILE HG2 H 0.62 0.02 1 369 44 47 ILE HD1 H 0.61 0.02 1 370 44 47 ILE C C 175.66 0.05 1 371 44 47 ILE CA C 58.91 0.05 1 372 44 47 ILE CB C 41.03 0.05 1 373 44 47 ILE CG1 C 27.72 0.05 1 374 44 47 ILE CG2 C 17.43 0.05 1 375 44 47 ILE CD1 C 12.52 0.05 1 376 44 47 ILE N N 122.22 0.05 1 377 45 48 PHE H H 8.78 0.02 1 378 45 48 PHE HA H 5.10 0.02 1 379 45 48 PHE C C 174.40 0.05 1 380 45 48 PHE CA C 56.48 0.05 1 381 45 48 PHE CB C 43.55 0.05 1 382 45 48 PHE N N 125.27 0.05 1 383 46 49 ALA H H 8.88 0.02 1 384 46 49 ALA HA H 3.57 0.02 1 385 46 49 ALA HB H 0.81 0.02 1 386 46 49 ALA C C 177.17 0.05 1 387 46 49 ALA CA C 52.47 0.05 1 388 46 49 ALA CB C 16.35 0.05 1 389 46 49 ALA N N 132.92 0.05 1 390 47 50 GLY H H 8.08 0.02 1 391 47 50 GLY HA2 H 4.03 0.02 2 392 47 50 GLY HA3 H 3.35 0.02 2 393 47 50 GLY C C 173.56 0.05 1 394 47 50 GLY CA C 45.29 0.05 1 395 47 50 GLY N N 102.54 0.05 1 396 48 51 LYS H H 7.90 0.02 1 397 48 51 LYS HA H 4.51 0.02 1 398 48 51 LYS C C 174.45 0.05 1 399 48 51 LYS CA C 54.49 0.05 1 400 48 51 LYS CB C 34.34 0.05 1 401 48 51 LYS CG C 24.35 0.05 1 402 48 51 LYS CD C 29.32 0.05 1 403 48 51 LYS CE C 41.49 0.05 1 404 48 51 LYS N N 121.96 0.05 1 405 49 52 GLN H H 8.57 0.02 1 406 49 52 GLN HA H 4.44 0.02 1 407 49 52 GLN HE21 H 7.60 0.02 1 408 49 52 GLN HE22 H 6.78 0.02 1 409 49 52 GLN C C 175.44 0.05 1 410 49 52 GLN CA C 55.88 0.05 1 411 49 52 GLN CB C 28.98 0.05 1 412 49 52 GLN CG C 34.53 0.05 1 413 49 52 GLN N N 122.97 0.05 1 414 49 52 GLN NE2 N 112.42 0.05 1 415 50 53 LEU H H 8.48 0.02 1 416 50 53 LEU HA H 4.01 0.02 1 417 50 53 LEU HD1 H 0.46 0.02 1 418 50 53 LEU HD2 H -0.21 0.02 1 419 50 53 LEU C C 176.46 0.05 1 420 50 53 LEU CA C 54.16 0.05 1 421 50 53 LEU CB C 41.37 0.05 1 422 50 53 LEU CG C 25.68 0.05 1 423 50 53 LEU CD1 C 25.89 0.05 1 424 50 53 LEU CD2 C 19.50 0.05 1 425 50 53 LEU N N 125.77 0.05 1 426 51 54 GLU H H 8.35 0.02 1 427 51 54 GLU HA H 4.42 0.02 1 428 51 54 GLU C C 175.36 0.05 1 429 51 54 GLU CA C 55.86 0.05 1 430 51 54 GLU CB C 31.77 0.05 1 431 51 54 GLU CG C 36.33 0.05 1 432 51 54 GLU N N 123.15 0.05 1 433 52 55 ASP H H 8.10 0.02 1 434 52 55 ASP HA H 4.34 0.02 1 435 52 55 ASP CA C 56.32 0.05 1 436 52 55 ASP CB C 40.68 0.05 1 437 52 55 ASP N N 120.37 0.05 1 438 53 56 GLY C C 174.59 0.05 1 439 53 56 GLY CA C 45.08 0.05 1 440 54 57 ARG H H 7.38 0.02 1 441 54 57 ARG HA H 4.62 0.02 1 442 54 57 ARG C C 175.17 0.05 1 443 54 57 ARG CA C 54.24 0.05 1 444 54 57 ARG CB C 32.68 0.05 1 445 54 57 ARG CG C 27.40 0.05 1 446 54 57 ARG CD C 42.82 0.05 1 447 54 57 ARG N N 119.37 0.05 1 448 55 58 THR H H 8.75 0.02 1 449 55 58 THR HA H 5.15 0.02 1 450 55 58 THR HB H 4.46 0.02 1 451 55 58 THR HG2 H 1.07 0.02 1 452 55 58 THR C C 176.32 0.05 1 453 55 58 THR CA C 59.70 0.05 1 454 55 58 THR CB C 72.37 0.05 1 455 55 58 THR CG2 C 22.15 0.05 1 456 55 58 THR N N 108.81 0.05 1 457 56 59 LEU H H 8.10 0.02 1 458 56 59 LEU HA H 3.98 0.02 1 459 56 59 LEU HD1 H 0.71 0.02 1 460 56 59 LEU HD2 H 0.56 0.02 1 461 56 59 LEU C C 180.52 0.05 1 462 56 59 LEU CA C 58.50 0.05 1 463 56 59 LEU CB C 40.24 0.05 1 464 56 59 LEU CG C 26.47 0.05 1 465 56 59 LEU CD1 C 26.68 0.05 1 466 56 59 LEU CD2 C 22.85 0.05 1 467 56 59 LEU N N 117.80 0.05 1 468 57 60 SER H H 8.32 0.02 1 469 57 60 SER HA H 3.92 0.02 1 470 57 60 SER C C 178.14 0.05 1 471 57 60 SER CA C 61.01 0.05 1 472 57 60 SER CB C 62.56 0.05 1 473 57 60 SER N N 113.34 0.05 1 474 58 61 ASP H H 7.87 0.02 1 475 58 61 ASP HA H 4.20 0.02 1 476 58 61 ASP C C 177.32 0.05 1 477 58 61 ASP CA C 57.34 0.05 1 478 58 61 ASP CB C 40.28 0.05 1 479 58 61 ASP N N 124.56 0.05 1 480 59 62 TYR H H 7.17 0.02 1 481 59 62 TYR HA H 4.55 0.02 1 482 59 62 TYR C C 174.48 0.05 1 483 59 62 TYR CA C 58.22 0.05 1 484 59 62 TYR CB C 39.98 0.05 1 485 59 62 TYR N N 115.70 0.05 1 486 60 63 ASN H H 8.08 0.02 1 487 60 63 ASN HA H 4.25 0.02 1 488 60 63 ASN HD21 H 7.47 0.02 1 489 60 63 ASN HD22 H 6.74 0.02 1 490 60 63 ASN C C 174.12 0.05 1 491 60 63 ASN CA C 54.13 0.05 1 492 60 63 ASN CB C 37.33 0.05 1 493 60 63 ASN N N 116.02 0.05 1 494 60 63 ASN ND2 N 111.53 0.05 1 495 61 64 ILE H H 7.21 0.02 1 496 61 64 ILE HA H 3.29 0.02 1 497 61 64 ILE HB H 1.31 0.02 1 498 61 64 ILE HG2 H 0.42 0.02 1 499 61 64 ILE HD1 H 0.34 0.02 1 500 61 64 ILE C C 174.31 0.05 1 501 61 64 ILE CA C 62.41 0.05 1 502 61 64 ILE CB C 36.66 0.05 1 503 61 64 ILE CG1 C 28.22 0.05 1 504 61 64 ILE CG2 C 17.32 0.05 1 505 61 64 ILE CD1 C 14.19 0.05 1 506 61 64 ILE N N 118.97 0.05 1 507 62 65 GLN H H 7.57 0.02 1 508 62 65 GLN HA H 4.41 0.02 1 509 62 65 GLN HE21 H 7.20 0.02 1 510 62 65 GLN HE22 H 6.74 0.02 1 511 62 65 GLN C C 175.62 0.05 1 512 62 65 GLN CA C 53.52 0.05 1 513 62 65 GLN CB C 31.55 0.05 1 514 62 65 GLN CG C 33.35 0.05 1 515 62 65 GLN N N 124.82 0.05 1 516 62 65 GLN NE2 N 112.47 0.05 1 517 63 66 LYS H H 8.42 0.02 1 518 63 66 LYS HA H 3.85 0.02 1 519 63 66 LYS C C 175.74 0.05 1 520 63 66 LYS CA C 58.00 0.05 1 521 63 66 LYS CB C 32.46 0.05 1 522 63 66 LYS CG C 24.17 0.05 1 523 63 66 LYS CD C 29.85 0.05 1 524 63 66 LYS CE C 41.73 0.05 1 525 63 66 LYS N N 120.23 0.05 1 526 64 67 GLU H H 9.21 0.02 1 527 64 67 GLU HA H 3.27 0.02 1 528 64 67 GLU C C 175.04 0.05 1 529 64 67 GLU CA C 58.28 0.05 1 530 64 67 GLU CB C 25.95 0.05 1 531 64 67 GLU CG C 37.15 0.05 1 532 64 67 GLU N N 114.77 0.05 1 533 65 68 SER H H 7.62 0.02 1 534 65 68 SER HA H 4.54 0.02 1 535 65 68 SER C C 171.86 0.05 1 536 65 68 SER CA C 60.93 0.05 1 537 65 68 SER CB C 64.94 0.05 1 538 65 68 SER N N 115.05 0.05 1 539 66 69 THR H H 8.66 0.02 1 540 66 69 THR HA H 5.19 0.02 1 541 66 69 THR HB H 3.99 0.02 1 542 66 69 THR HG2 H 0.88 0.02 1 543 66 69 THR C C 173.56 0.05 1 544 66 69 THR CA C 62.40 0.05 1 545 66 69 THR CB C 70.18 0.05 1 546 66 69 THR CG2 C 21.53 0.05 1 547 66 69 THR N N 117.39 0.05 1 548 67 70 LEU H H 9.36 0.02 1 549 67 70 LEU HA H 4.99 0.02 1 550 67 70 LEU HD2 H 0.63 0.02 1 551 67 70 LEU C C 175.18 0.05 1 552 67 70 LEU CA C 53.77 0.05 1 553 67 70 LEU CB C 44.38 0.05 1 554 67 70 LEU CG C 29.44 0.05 1 555 67 70 LEU CD1 C 24.81 0.05 1 556 67 70 LEU CD2 C 24.27 0.05 1 557 67 70 LEU N N 127.74 0.05 1 558 68 71 HIS H H 9.16 0.02 1 559 68 71 HIS HA H 4.99 0.02 1 560 68 71 HIS C C 173.47 0.05 1 561 68 71 HIS CA C 55.82 0.05 1 562 68 71 HIS CB C 31.79 0.05 1 563 68 71 HIS N N 118.99 0.05 1 564 69 72 LEU H H 8.23 0.02 1 565 69 72 LEU HA H 5.12 0.02 1 566 69 72 LEU HD1 H 0.81 0.02 1 567 69 72 LEU HD2 H 0.61 0.02 1 568 69 72 LEU C C 175.21 0.05 1 569 69 72 LEU CA C 53.75 0.05 1 570 69 72 LEU CB C 44.17 0.05 1 571 69 72 LEU CG C 27.52 0.05 1 572 69 72 LEU CD1 C 23.89 0.05 1 573 69 72 LEU CD2 C 25.89 0.05 1 574 69 72 LEU N N 124.11 0.05 1 575 70 73 VAL H H 9.12 0.02 1 576 70 73 VAL HA H 4.30 0.02 1 577 70 73 VAL HB H 1.96 0.02 1 578 70 73 VAL HG1 H 0.78 0.02 1 579 70 73 VAL HG2 H 0.78 0.02 1 580 70 73 VAL C C 173.87 0.05 1 581 70 73 VAL CA C 60.58 0.05 1 582 70 73 VAL CB C 34.67 0.05 1 583 70 73 VAL CG1 C 21.27 0.05 1 584 70 73 VAL CG2 C 20.57 0.05 1 585 70 73 VAL N N 126.86 0.05 1 586 71 74 LEU H H 8.06 0.02 1 587 71 74 LEU HA H 4.94 0.02 1 588 71 74 LEU HD1 H 0.91 0.02 1 589 71 74 LEU HD2 H 0.81 0.02 1 590 71 74 LEU C C 177.67 0.05 1 591 71 74 LEU CA C 53.93 0.05 1 592 71 74 LEU CB C 42.73 0.05 1 593 71 74 LEU CG C 27.44 0.05 1 594 71 74 LEU CD1 C 25.11 0.05 1 595 71 74 LEU CD2 C 23.73 0.05 1 596 71 74 LEU N N 123.20 0.05 1 597 72 75 ARG H H 8.53 0.02 1 598 72 75 ARG HA H 4.19 0.02 1 599 72 75 ARG C C 175.14 0.05 1 600 72 75 ARG CA C 55.58 0.05 1 601 72 75 ARG CB C 31.28 0.05 1 602 72 75 ARG CG C 27.20 0.05 1 603 72 75 ARG CD C 43.23 0.05 1 604 72 75 ARG N N 123.77 0.05 1 605 73 76 LEU H H 8.29 0.02 1 606 73 76 LEU HA H 4.32 0.02 1 607 73 76 LEU HD1 H 0.87 0.02 1 608 73 76 LEU HD2 H 0.81 0.02 1 609 73 76 LEU C C 177.24 0.05 1 610 73 76 LEU CA C 54.76 0.05 1 611 73 76 LEU CB C 42.38 0.05 1 612 73 76 LEU CG C 27.04 0.05 1 613 73 76 LEU CD1 C 24.82 0.05 1 614 73 76 LEU CD2 C 23.25 0.05 1 615 73 76 LEU N N 124.55 0.05 1 616 74 77 ARG H H 8.37 0.02 1 617 74 77 ARG HA H 4.16 0.02 1 618 74 77 ARG C C 176.69 0.05 1 619 74 77 ARG CA C 56.50 0.05 1 620 74 77 ARG CB C 30.52 0.05 1 621 74 77 ARG CG C 27.03 0.05 1 622 74 77 ARG CD C 43.23 0.05 1 623 74 77 ARG N N 122.01 0.05 1 624 75 78 GLY H H 8.42 0.02 1 625 75 78 GLY C C 173.47 0.05 1 626 75 78 GLY CA C 45.18 0.05 1 627 75 78 GLY N N 111.12 0.05 1 628 76 79 GLY H H 7.88 0.02 1 629 76 79 GLY HA2 H 3.80 0.02 2 630 76 79 GLY HA3 H 3.59 0.02 2 631 76 79 GLY CA C 46.01 0.05 1 632 76 79 GLY N N 115.07 0.05 1 stop_ save_