data_25973 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of V26A mutant of Ubiquitin at pH 2.0 ; _BMRB_accession_number 25973 _BMRB_flat_file_name bmr25973.str _Entry_type original _Submission_date 2016-02-04 _Accession_date 2016-02-04 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Solution structure of V26A mutant of Ubiquitin at pH 2.0' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Surana Parag . . 2 Das Ranabir . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 321 "13C chemical shifts" 302 "15N chemical shifts" 71 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-20 update BMRB 'update entry citation' 2016-05-23 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25972 'V26A mutant of Ubiquitin at pH 6.0' stop_ _Original_release_date 2016-05-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Observing a late folding intermediate of Ubiquitin at atomic resolution by NMR ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27111887 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Surana Parag . . 2 Das Ranabir . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 25 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1438 _Page_last 1450 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'V26A mutant of Ubiquitin at pH 2.0' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 8548.860 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 76 _Mol_residue_sequence ; MQIFVKTLTGKTITLEVEPS DTIENAKAKIQDKEGIPPDQ QRLIFAGKQLEDGRTLSDYN IQKESTLHLVLRLRGG ; 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 LYS 7 7 THR 8 8 LEU 9 9 THR 10 10 GLY 11 11 LYS 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 ALA 27 27 LYS 28 28 ALA 29 29 LYS 30 30 ILE 31 31 GLN 32 32 ASP 33 33 LYS 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 LYS 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 LYS 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 . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 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 $entity 'recombinant technology' . Escherichia coli . pQL 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 mM '[U-13C; U-15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_sparky _Saveframe_category software _Name sparky _Version 3.115 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'Bruker Avance III HD' 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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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' 150 . mM pH 2.0 . 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 HNCO' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D C(CO)NH' '3D H(CCO)NH' '3D 1H-15N NOESY' 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 entity _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 4.179 0.000 . 2 1 1 MET HB2 H 2.006 0.000 . 3 1 1 MET HG2 H 2.284 0.000 . 4 1 1 MET C C 167.503 0.000 . 5 1 1 MET CA C 51.968 0.000 . 6 1 1 MET CB C 30.681 0.000 . 7 1 1 MET CG C 29.978 0.000 . 8 2 2 GLN H H 8.807 0.005 . 9 2 2 GLN HA H 5.089 0.000 . 10 2 2 GLN HB2 H 1.794 0.000 . 11 2 2 GLN HB3 H 1.638 0.000 . 12 2 2 GLN HG2 H 2.038 0.000 . 13 2 2 GLN C C 172.479 0.000 . 14 2 2 GLN CA C 52.320 0.000 . 15 2 2 GLN CB C 28.181 0.000 . 16 2 2 GLN CG C 31.983 0.000 . 17 2 2 GLN N N 124.960 0.092 . 18 3 3 ILE H H 8.237 0.002 . 19 3 3 ILE HA H 4.178 0.000 . 20 3 3 ILE HB H 1.729 0.000 . 21 3 3 ILE HG13 H 0.931 0.000 . 22 3 3 ILE HG2 H 0.696 0.000 . 23 3 3 ILE HD1 H 0.524 0.000 . 24 3 3 ILE C C 169.813 0.000 . 25 3 3 ILE CA C 56.621 0.000 . 26 3 3 ILE CB C 39.105 0.000 . 27 3 3 ILE CG1 C 22.566 0.000 . 28 3 3 ILE CG2 C 15.345 0.000 . 29 3 3 ILE CD1 C 11.261 0.000 . 30 3 3 ILE N N 116.556 0.014 . 31 4 4 PHE H H 8.675 0.002 . 32 4 4 PHE HA H 5.499 0.000 . 33 4 4 PHE HB2 H 2.979 0.000 . 34 4 4 PHE HB3 H 2.785 0.000 . 35 4 4 PHE C C 172.505 0.000 . 36 4 4 PHE CA C 52.824 0.000 . 37 4 4 PHE CB C 38.890 0.000 . 38 4 4 PHE N N 118.417 0.041 . 39 5 5 VAL H H 9.190 0.002 . 40 5 5 VAL HA H 4.587 0.000 . 41 5 5 VAL HB H 1.832 0.000 . 42 5 5 VAL HG1 H 0.638 0.000 . 43 5 5 VAL C C 172.070 0.000 . 44 5 5 VAL CA C 58.120 0.000 . 45 5 5 VAL CB C 32.048 0.000 . 46 5 5 VAL CG1 C 19.894 0.000 . 47 5 5 VAL CG2 C 18.106 0.000 . 48 5 5 VAL N N 120.755 0.022 . 49 6 6 LYS H H 8.758 0.001 . 50 6 6 LYS HA H 5.238 0.000 . 51 6 6 LYS HB2 H 1.524 0.000 . 52 6 6 LYS HG2 H 1.222 0.000 . 53 6 6 LYS HD2 H 1.524 0.000 . 54 6 6 LYS HE2 H 2.827 0.000 . 55 6 6 LYS C C 174.119 0.000 . 56 6 6 LYS CA C 51.871 0.000 . 57 6 6 LYS CB C 32.668 0.000 . 58 6 6 LYS CG C 22.302 0.000 . 59 6 6 LYS CD C 26.714 0.000 . 60 6 6 LYS CE C 39.284 0.000 . 61 6 6 LYS N N 127.964 0.040 . 62 7 7 THR H H 8.573 0.003 . 63 7 7 THR HA H 4.912 0.000 . 64 7 7 THR HB H 4.726 0.000 . 65 7 7 THR HG2 H 1.124 0.000 . 66 7 7 THR C C 173.994 0.000 . 67 7 7 THR CA C 57.844 0.000 . 68 7 7 THR CB C 68.137 0.000 . 69 7 7 THR CG2 C 18.869 0.000 . 70 7 7 THR N N 115.618 0.028 . 71 8 8 LEU H H 9.034 0.001 . 72 8 8 LEU HA H 4.209 0.000 . 73 8 8 LEU HB2 H 1.826 0.000 . 74 8 8 LEU HG H 1.725 0.000 . 75 8 8 LEU HD1 H 0.928 0.000 . 76 8 8 LEU C C 176.005 0.000 . 77 8 8 LEU CA C 55.656 0.000 . 78 8 8 LEU CB C 39.247 0.000 . 79 8 8 LEU CG C 24.630 0.000 . 80 8 8 LEU CD1 C 22.512 0.000 . 81 8 8 LEU CD2 C 21.171 0.000 . 82 8 8 LEU N N 122.083 0.012 . 83 9 9 THR H H 7.582 0.002 . 84 9 9 THR HA H 4.503 0.000 . 85 9 9 THR HB H 4.354 0.000 . 86 9 9 THR HG2 H 1.187 0.000 . 87 9 9 THR C C 172.624 0.000 . 88 9 9 THR CA C 58.961 0.000 . 89 9 9 THR CB C 66.541 0.000 . 90 9 9 THR CG2 C 19.230 0.000 . 91 9 9 THR N N 105.803 0.037 . 92 10 10 GLY H H 7.770 0.003 . 93 10 10 GLY HA2 H 4.228 0.000 . 94 10 10 GLY HA3 H 3.586 0.000 . 95 10 10 GLY C C 171.405 0.000 . 96 10 10 GLY CA C 42.653 0.000 . 97 10 10 GLY N N 109.254 0.016 . 98 11 11 LYS H H 7.313 0.002 . 99 11 11 LYS HA H 4.308 0.000 . 100 11 11 LYS HB2 H 1.696 0.000 . 101 11 11 LYS HG2 H 1.313 0.000 . 102 11 11 LYS HG3 H 1.238 0.000 . 103 11 11 LYS HD2 H 1.586 0.000 . 104 11 11 LYS HE2 H 2.891 0.000 . 105 11 11 LYS C C 173.489 0.000 . 106 11 11 LYS CA C 53.385 0.000 . 107 11 11 LYS CB C 30.172 0.000 . 108 11 11 LYS CG C 22.125 0.000 . 109 11 11 LYS CD C 26.261 0.000 . 110 11 11 LYS CE C 39.500 0.000 . 111 11 11 LYS N N 121.278 0.012 . 112 12 12 THR H H 8.659 0.001 . 113 12 12 THR HA H 4.972 0.000 . 114 12 12 THR HB H 3.862 0.000 . 115 12 12 THR HG2 H 1.026 0.000 . 116 12 12 THR C C 171.547 0.000 . 117 12 12 THR CA C 59.880 0.000 . 118 12 12 THR CB C 67.386 0.000 . 119 12 12 THR CG2 C 19.379 0.000 . 120 12 12 THR N N 120.644 0.040 . 121 13 13 ILE H H 9.169 0.001 . 122 13 13 ILE HA H 4.538 0.000 . 123 13 13 ILE HB H 1.799 0.000 . 124 13 13 ILE HG12 H 1.320 0.000 . 125 13 13 ILE HG13 H 0.981 0.000 . 126 13 13 ILE HG2 H 0.782 0.000 . 127 13 13 ILE HD1 H 0.614 0.000 . 128 13 13 ILE C C 172.300 0.000 . 129 13 13 ILE CA C 57.114 0.000 . 130 13 13 ILE CB C 38.695 0.000 . 131 13 13 ILE CG1 C 24.133 0.000 . 132 13 13 ILE CG2 C 15.125 0.000 . 133 13 13 ILE CD1 C 11.804 0.000 . 134 13 13 ILE N N 125.497 0.044 . 135 14 14 THR H H 8.596 0.002 . 136 14 14 THR HA H 4.883 0.000 . 137 14 14 THR HB H 3.928 0.000 . 138 14 14 THR HG2 H 1.012 0.000 . 139 14 14 THR C C 170.915 0.000 . 140 14 14 THR CA C 58.998 0.000 . 141 14 14 THR CB C 67.221 0.000 . 142 14 14 THR CG2 C 19.292 0.000 . 143 14 14 THR N N 120.078 0.046 . 144 15 15 LEU H H 8.706 0.003 . 145 15 15 LEU HA H 4.756 0.000 . 146 15 15 LEU HB2 H 1.543 0.000 . 147 15 15 LEU HG H 1.197 0.000 . 148 15 15 LEU HD2 H 0.634 0.000 . 149 15 15 LEU C C 172.377 0.000 . 150 15 15 LEU CA C 50.001 0.000 . 151 15 15 LEU CB C 44.121 0.000 . 152 15 15 LEU CG C 24.290 0.000 . 153 15 15 LEU CD1 C 22.799 0.000 . 154 15 15 LEU CD2 C 21.081 0.000 . 155 15 15 LEU N N 124.381 0.027 . 156 16 16 GLU H H 8.259 0.008 . 157 16 16 GLU HA H 4.852 0.000 . 158 16 16 GLU HB2 H 1.872 0.000 . 159 16 16 GLU HG2 H 2.350 0.000 . 160 16 16 GLU C C 172.785 0.000 . 161 16 16 GLU CA C 51.717 0.000 . 162 16 16 GLU CB C 25.232 0.000 . 163 16 16 GLU CG C 29.819 0.000 . 164 16 16 GLU N N 122.156 0.031 . 165 17 17 VAL H H 8.631 0.002 . 166 17 17 VAL HA H 4.633 0.000 . 167 17 17 VAL HB H 2.084 0.000 . 168 17 17 VAL HG1 H 0.611 0.000 . 169 17 17 VAL HG2 H 0.385 0.000 . 170 17 17 VAL C C 171.495 0.000 . 171 17 17 VAL CA C 55.667 0.000 . 172 17 17 VAL CB C 33.215 0.000 . 173 17 17 VAL CG1 C 19.327 0.000 . 174 17 17 VAL CG2 C 16.434 0.000 . 175 17 17 VAL N N 115.706 0.066 . 176 18 18 GLU H H 7.705 0.090 . 177 18 18 GLU N N 117.702 0.124 . 178 19 19 PRO HA H 4.037 0.000 . 179 19 19 PRO HB2 H 2.384 0.000 . 180 19 19 PRO HB3 H 2.149 0.000 . 181 19 19 PRO HG2 H 1.974 0.000 . 182 19 19 PRO HD2 H 3.849 0.000 . 183 19 19 PRO C C 172.411 0.000 . 184 19 19 PRO CA C 62.565 0.000 . 185 19 19 PRO CB C 29.354 0.000 . 186 19 19 PRO CG C 25.194 0.000 . 187 19 19 PRO CD C 48.047 0.000 . 188 20 20 SER H H 7.127 0.009 . 189 20 20 SER HA H 4.270 0.000 . 190 20 20 SER HB2 H 3.387 0.000 . 191 20 20 SER C C 172.006 0.000 . 192 20 20 SER CA C 54.697 0.000 . 193 20 20 SER CB C 60.491 0.000 . 194 20 20 SER N N 104.376 0.083 . 195 21 21 ASP H H 7.890 0.002 . 196 21 21 ASP HA H 4.714 0.000 . 197 21 21 ASP HB2 H 2.973 0.000 . 198 21 21 ASP HB3 H 2.720 0.000 . 199 21 21 ASP C C 172.786 0.000 . 200 21 21 ASP CA C 51.436 0.000 . 201 21 21 ASP CB C 36.288 0.000 . 202 21 21 ASP N N 121.646 0.150 . 203 22 22 THR H H 8.202 0.027 . 204 22 22 THR HA H 4.833 0.000 . 205 22 22 THR HB H 4.649 0.000 . 206 22 22 THR HG2 H 1.181 0.000 . 207 22 22 THR C C 173.653 0.000 . 208 22 22 THR CA C 57.439 0.000 . 209 22 22 THR CB C 68.925 0.000 . 210 22 22 THR CG2 C 19.258 0.000 . 211 22 22 THR N N 109.295 0.107 . 212 23 23 ILE H H 8.450 0.002 . 213 23 23 ILE HA H 3.596 0.000 . 214 23 23 ILE HB H 2.564 0.000 . 215 23 23 ILE HG12 H 1.741 0.000 . 216 23 23 ILE HG13 H 1.186 0.000 . 217 23 23 ILE HG2 H 0.680 0.000 . 218 23 23 ILE HD1 H 0.491 0.000 . 219 23 23 ILE C C 176.250 0.000 . 220 23 23 ILE CA C 59.208 0.000 . 221 23 23 ILE CB C 31.692 0.000 . 222 23 23 ILE CG1 C 24.997 0.000 . 223 23 23 ILE CG2 C 15.100 0.000 . 224 23 23 ILE CD1 C 7.082 0.000 . 225 23 23 ILE N N 121.424 0.035 . 226 24 24 GLU H H 8.802 0.014 . 227 24 24 GLU HA H 3.814 0.000 . 228 24 24 GLU HB2 H 1.932 0.000 . 229 24 24 GLU HG2 H 2.519 0.000 . 230 24 24 GLU HG3 H 2.336 0.000 . 231 24 24 GLU C C 175.008 0.000 . 232 24 24 GLU CA C 56.671 0.000 . 233 24 24 GLU CB C 25.586 0.000 . 234 24 24 GLU CG C 29.632 0.000 . 235 24 24 GLU N N 120.359 0.051 . 236 25 25 ASN H H 7.928 0.011 . 237 25 25 ASN HA H 4.393 0.000 . 238 25 25 ASN HB2 H 3.049 0.000 . 239 25 25 ASN HB3 H 2.836 0.000 . 240 25 25 ASN C C 175.438 0.000 . 241 25 25 ASN CA C 53.655 0.000 . 242 25 25 ASN CB C 36.269 0.000 . 243 25 25 ASN N N 119.035 0.044 . 244 26 26 ALA H H 7.949 0.004 . 245 26 26 ALA HA H 3.811 0.000 . 246 26 26 ALA HB H 1.195 0.000 . 247 26 26 ALA C C 176.256 0.000 . 248 26 26 ALA CA C 53.046 0.000 . 249 26 26 ALA CB C 13.254 0.000 . 250 26 26 ALA N N 122.272 0.046 . 251 27 27 LYS H H 8.469 0.002 . 252 27 27 LYS N N 117.069 0.018 . 253 28 28 ALA HA H 4.069 0.000 . 254 28 28 ALA HB H 1.548 0.000 . 255 28 28 ALA C C 177.699 0.000 . 256 28 28 ALA CA C 52.567 0.000 . 257 28 28 ALA CB C 14.953 0.000 . 258 29 29 LYS H H 7.726 0.002 . 259 29 29 LYS HA H 4.101 0.000 . 260 29 29 LYS HB2 H 2.008 0.000 . 261 29 29 LYS HG2 H 1.556 0.000 . 262 29 29 LYS HD2 H 1.879 0.000 . 263 29 29 LYS C C 177.487 0.000 . 264 29 29 LYS CA C 56.825 0.000 . 265 29 29 LYS CB C 30.222 0.000 . 266 29 29 LYS CG C 23.515 0.000 . 267 29 29 LYS CD C 26.893 0.000 . 268 29 29 LYS CE C 39.860 0.000 . 269 29 29 LYS N N 119.644 0.033 . 270 30 30 ILE H H 8.206 0.002 . 271 30 30 ILE HA H 4.182 0.000 . 272 30 30 ILE HB H 2.403 0.000 . 273 30 30 ILE HG12 H 1.827 0.000 . 274 30 30 ILE HG13 H 1.549 0.000 . 275 30 30 ILE C C 175.724 0.000 . 276 30 30 ILE CA C 63.545 0.000 . 277 30 30 ILE CB C 34.205 0.000 . 278 30 30 ILE CG1 C 28.322 0.000 . 279 30 30 ILE CG2 C 14.309 0.000 . 280 30 30 ILE CD1 C 12.245 0.000 . 281 30 30 ILE N N 121.905 0.017 . 282 31 31 GLN H H 8.597 0.013 . 283 31 31 GLN HA H 3.736 0.000 . 284 31 31 GLN HB2 H 1.878 0.000 . 285 31 31 GLN HB3 H 2.143 0.000 . 286 31 31 GLN HG2 H 2.397 0.000 . 287 31 31 GLN C C 176.118 0.000 . 288 31 31 GLN CA C 57.098 0.000 . 289 31 31 GLN CB C 25.550 0.000 . 290 31 31 GLN CG C 30.695 0.000 . 291 31 31 GLN N N 123.624 0.045 . 292 32 32 ASP H H 7.994 0.002 . 293 32 32 ASP HA H 4.314 0.000 . 294 32 32 ASP HB2 H 2.981 0.000 . 295 32 32 ASP C C 173.568 0.000 . 296 32 32 ASP CA C 53.364 0.000 . 297 32 32 ASP CB C 35.153 0.000 . 298 32 32 ASP N N 118.441 0.031 . 299 33 33 LYS H H 7.383 0.004 . 300 33 33 LYS HA H 4.295 0.000 . 301 33 33 LYS HB2 H 1.839 0.000 . 302 33 33 LYS HG2 H 1.504 0.000 . 303 33 33 LYS HD2 H 1.676 0.000 . 304 33 33 LYS HE2 H 3.063 0.000 . 305 33 33 LYS C C 174.935 0.000 . 306 33 33 LYS CA C 55.431 0.000 . 307 33 33 LYS CB C 31.813 0.000 . 308 33 33 LYS CG C 22.906 0.000 . 309 33 33 LYS CD C 26.485 0.000 . 310 33 33 LYS CE C 39.582 0.000 . 311 33 33 LYS N N 115.568 0.014 . 312 34 34 GLU H H 8.697 0.001 . 313 34 34 GLU HA H 4.619 0.000 . 314 34 34 GLU HB2 H 1.643 0.000 . 315 34 34 GLU HG2 H 2.220 0.000 . 316 34 34 GLU C C 174.551 0.000 . 317 34 34 GLU CA C 52.222 0.000 . 318 34 34 GLU CB C 28.913 0.000 . 319 34 34 GLU CG C 30.350 0.000 . 320 34 34 GLU N N 113.069 0.037 . 321 35 35 GLY H H 8.564 0.002 . 322 35 35 GLY C C 170.888 0.000 . 323 35 35 GLY N N 108.734 0.030 . 324 36 36 ILE H H 6.763 0.001 . 325 36 36 ILE N N 116.747 0.001 . 326 38 38 PRO HA H 3.992 0.000 . 327 38 38 PRO HB2 H 2.082 0.000 . 328 38 38 PRO HG2 H 1.434 0.000 . 329 38 38 PRO HD2 H 3.685 0.000 . 330 38 38 PRO C C 175.657 0.000 . 331 38 38 PRO CA C 63.734 0.000 . 332 38 38 PRO CB C 30.159 0.000 . 333 38 38 PRO CG C 24.623 0.000 . 334 38 38 PRO CD C 48.356 0.000 . 335 39 39 ASP H H 8.758 0.009 . 336 39 39 ASP HA H 4.405 0.000 . 337 39 39 ASP HB2 H 3.021 0.000 . 338 39 39 ASP HB3 H 2.869 0.000 . 339 39 39 ASP C C 173.637 0.000 . 340 39 39 ASP CA C 51.963 0.000 . 341 39 39 ASP CB C 34.299 0.000 . 342 39 39 ASP N N 113.150 0.041 . 343 40 40 GLN H H 7.949 0.007 . 344 40 40 GLN HA H 4.401 0.000 . 345 40 40 GLN HB2 H 1.765 0.000 . 346 40 40 GLN HG2 H 2.327 0.000 . 347 40 40 GLN C C 172.173 0.000 . 348 40 40 GLN CA C 52.926 0.000 . 349 40 40 GLN CB C 27.423 0.000 . 350 40 40 GLN CG C 31.791 0.000 . 351 40 40 GLN N N 118.365 0.069 . 352 41 41 GLN H H 7.490 0.002 . 353 41 41 GLN C C 172.785 0.000 . 354 41 41 GLN N N 117.813 0.028 . 355 42 42 ARG H H 8.631 0.000 . 356 42 42 ARG HA H 4.427 0.000 . 357 42 42 ARG HB2 H 1.633 0.000 . 358 42 42 ARG HG2 H 1.389 0.000 . 359 42 42 ARG HD2 H 2.980 0.000 . 360 42 42 ARG C C 171.412 0.000 . 361 42 42 ARG CA C 52.312 0.000 . 362 42 42 ARG CB C 28.635 0.000 . 363 42 42 ARG CG C 24.256 0.000 . 364 42 42 ARG CD C 41.036 0.000 . 365 42 42 ARG N N 115.761 0.000 . 366 43 43 LEU H H 8.673 0.002 . 367 43 43 LEU HA H 5.294 0.000 . 368 43 43 LEU HB2 H 1.416 0.000 . 369 43 43 LEU HG H 1.083 0.000 . 370 43 43 LEU HD2 H 0.675 0.000 . 371 43 43 LEU C C 172.374 0.000 . 372 43 43 LEU CA C 50.854 0.000 . 373 43 43 LEU CB C 43.114 0.000 . 374 43 43 LEU CG C 24.414 0.000 . 375 43 43 LEU CD1 C 23.044 0.000 . 376 43 43 LEU CD2 C 21.451 0.000 . 377 43 43 LEU N N 124.185 0.050 . 378 44 44 ILE H H 8.970 0.003 . 379 44 44 ILE HA H 4.919 0.000 . 380 44 44 ILE HB H 2.144 0.000 . 381 44 44 ILE HG12 H 1.568 0.000 . 382 44 44 ILE HG13 H 1.243 0.000 . 383 44 44 ILE HG2 H 0.963 0.000 . 384 44 44 ILE HD1 H 0.611 0.000 . 385 44 44 ILE C C 173.248 0.000 . 386 44 44 ILE CA C 56.427 0.000 . 387 44 44 ILE CB C 39.130 0.000 . 388 44 44 ILE CG1 C 25.267 0.000 . 389 44 44 ILE CG2 C 14.803 0.000 . 390 44 44 ILE CD1 C 10.425 0.000 . 391 44 44 ILE N N 122.386 0.027 . 392 45 45 PHE H H 8.658 0.002 . 393 45 45 PHE HA H 4.955 0.000 . 394 45 45 PHE HB2 H 2.988 0.000 . 395 45 45 PHE HB3 H 2.714 0.000 . 396 45 45 PHE C C 171.645 0.000 . 397 45 45 PHE CA C 54.395 0.000 . 398 45 45 PHE CB C 41.282 0.000 . 399 45 45 PHE N N 125.287 0.051 . 400 46 46 ALA H H 8.687 0.000 . 401 46 46 ALA HA H 3.626 0.000 . 402 46 46 ALA HB H 0.852 0.000 . 403 46 46 ALA C C 174.527 0.000 . 404 46 46 ALA CA C 49.877 0.000 . 405 46 46 ALA CB C 13.867 0.000 . 406 46 46 ALA N N 100.596 0.006 . 407 47 47 GLY H H 8.193 0.001 . 408 47 47 GLY HA2 H 4.003 0.000 . 409 47 47 GLY HA3 H 3.791 0.000 . 410 47 47 GLY C C 171.138 0.000 . 411 47 47 GLY CA C 42.658 0.000 . 412 47 47 GLY N N 102.825 0.050 . 413 48 48 LYS H H 7.888 0.004 . 414 48 48 LYS HA H 4.542 0.000 . 415 48 48 LYS HB2 H 1.792 0.000 . 416 48 48 LYS HG2 H 1.441 0.000 . 417 48 48 LYS HD2 H 1.792 0.000 . 418 48 48 LYS HE2 H 3.081 0.000 . 419 48 48 LYS C C 171.954 0.000 . 420 48 48 LYS CA C 51.653 0.000 . 421 48 48 LYS CB C 31.761 0.000 . 422 48 48 LYS CG C 21.811 0.000 . 423 48 48 LYS CD C 26.454 0.000 . 424 48 48 LYS CE C 39.656 0.000 . 425 48 48 LYS N N 121.451 0.021 . 426 49 49 GLN H H 8.521 0.003 . 427 49 49 GLN HA H 4.418 0.000 . 428 49 49 GLN HB2 H 1.905 0.000 . 429 49 49 GLN HG2 H 2.178 0.000 . 430 49 49 GLN C C 173.073 0.000 . 431 49 49 GLN CA C 52.999 0.000 . 432 49 49 GLN CB C 26.041 0.000 . 433 49 49 GLN CG C 31.815 0.000 . 434 49 49 GLN N N 121.884 0.036 . 435 50 50 LEU H H 8.427 0.002 . 436 50 50 LEU HA H 3.946 0.000 . 437 50 50 LEU HB2 H 1.387 0.000 . 438 50 50 LEU HG H 0.896 0.000 . 439 50 50 LEU HD1 H 0.432 0.000 . 440 50 50 LEU C C 173.823 0.000 . 441 50 50 LEU CA C 51.582 0.000 . 442 50 50 LEU CB C 38.906 0.000 . 443 50 50 LEU CG C 23.207 0.000 . 444 50 50 LEU CD1 C 16.916 0.000 . 445 50 50 LEU N N 125.208 0.044 . 446 51 51 GLU H H 8.333 0.002 . 447 51 51 GLU HA H 4.424 0.000 . 448 51 51 GLU HB2 H 1.987 0.000 . 449 51 51 GLU HG2 H 2.570 0.000 . 450 51 51 GLU HG3 H 2.235 0.000 . 451 51 51 GLU C C 173.730 0.000 . 452 51 51 GLU CA C 52.821 0.000 . 453 51 51 GLU CB C 27.076 0.000 . 454 51 51 GLU CG C 30.468 0.000 . 455 51 51 GLU N N 122.400 0.031 . 456 52 52 ASP H H 8.490 0.021 . 457 52 52 ASP HA H 4.259 0.000 . 458 52 52 ASP HB2 H 2.842 0.000 . 459 52 52 ASP C C 173.507 0.000 . 460 52 52 ASP CA C 53.536 0.000 . 461 52 52 ASP CB C 36.441 0.000 . 462 52 52 ASP N N 119.615 0.062 . 463 53 53 GLY H H 8.622 0.008 . 464 53 53 GLY HA2 H 4.189 0.000 . 465 53 53 GLY HA3 H 3.768 0.000 . 466 53 53 GLY C C 172.296 0.000 . 467 53 53 GLY CA C 42.633 0.000 . 468 53 53 GLY N N 104.158 0.031 . 469 54 54 ARG H H 7.397 0.003 . 470 54 54 ARG HA H 4.468 0.000 . 471 54 54 ARG HB2 H 2.135 0.000 . 472 54 54 ARG HB3 H 1.852 0.000 . 473 54 54 ARG HG2 H 1.576 0.000 . 474 54 54 ARG HD2 H 3.052 0.000 . 475 54 54 ARG C C 172.237 0.000 . 476 54 54 ARG CA C 51.747 0.000 . 477 54 54 ARG CB C 29.572 0.000 . 478 54 54 ARG CG C 24.991 0.000 . 479 54 54 ARG CD C 39.992 0.000 . 480 54 54 ARG N N 119.010 0.031 . 481 55 55 THR H H 7.536 0.025 . 482 55 55 THR HA H 4.545 0.000 . 483 55 55 THR HB H 5.023 0.000 . 484 55 55 THR HG2 H 1.045 0.000 . 485 55 55 THR C C 173.492 0.000 . 486 55 55 THR CA C 57.122 0.000 . 487 55 55 THR CB C 69.087 0.000 . 488 55 55 THR CG2 C 19.564 0.000 . 489 55 55 THR N N 106.762 0.041 . 490 56 56 LEU H H 8.258 0.002 . 491 56 56 LEU HA H 3.962 0.000 . 492 56 56 LEU HB2 H 1.953 0.000 . 493 56 56 LEU HB3 H 1.611 0.000 . 494 56 56 LEU HG H 1.166 0.000 . 495 56 56 LEU HD1 H 0.681 0.000 . 496 56 56 LEU HD2 H 0.486 0.000 . 497 56 56 LEU C C 178.169 0.000 . 498 56 56 LEU CA C 56.276 0.000 . 499 56 56 LEU CB C 37.245 0.000 . 500 56 56 LEU CG C 25.024 0.000 . 501 56 56 LEU CD1 C 24.020 0.000 . 502 56 56 LEU CD2 C 20.988 0.000 . 503 56 56 LEU N N 119.096 0.046 . 504 57 57 SER H H 8.484 0.006 . 505 57 57 SER HA H 4.180 0.000 . 506 57 57 SER HB2 H 3.734 0.000 . 507 57 57 SER HB3 H 3.690 0.000 . 508 57 57 SER C C 175.491 0.000 . 509 57 57 SER CA C 57.967 0.000 . 510 57 57 SER CB C 59.730 0.000 . 511 57 57 SER N N 113.389 0.046 . 512 58 58 ASP H H 7.893 0.003 . 513 58 58 ASP HA H 4.274 0.000 . 514 58 58 ASP HB2 H 3.095 0.000 . 515 58 58 ASP HB3 H 2.451 0.000 . 516 58 58 ASP C C 173.529 0.000 . 517 58 58 ASP CA C 52.819 0.000 . 518 58 58 ASP CB C 34.660 0.000 . 519 58 58 ASP N N 122.795 0.048 . 520 59 59 TYR H H 7.243 0.002 . 521 59 59 TYR HA H 4.623 0.000 . 522 59 59 TYR HB2 H 3.436 0.000 . 523 59 59 TYR HB3 H 2.443 0.000 . 524 59 59 TYR C C 171.756 0.000 . 525 59 59 TYR CA C 55.546 0.000 . 526 59 59 TYR CB C 37.146 0.000 . 527 59 59 TYR N N 116.135 0.013 . 528 60 60 ASN H H 8.108 0.001 . 529 60 60 ASN HA H 4.281 0.000 . 530 60 60 ASN HB2 H 3.222 0.000 . 531 60 60 ASN HB3 H 2.748 0.000 . 532 60 60 ASN C C 171.419 0.000 . 533 60 60 ASN CA C 51.470 0.000 . 534 60 60 ASN CB C 34.647 0.000 . 535 60 60 ASN N N 115.660 0.020 . 536 61 61 ILE H H 7.031 0.002 . 537 61 61 ILE HA H 3.259 0.000 . 538 61 61 ILE HB H 1.253 0.000 . 539 61 61 ILE HG12 H 1.042 0.000 . 540 61 61 ILE HG13 H 0.381 0.000 . 541 61 61 ILE HG2 H 0.185 0.000 . 542 61 61 ILE HD1 H -0.437 0.000 . 543 61 61 ILE C C 171.673 0.000 . 544 61 61 ILE CA C 59.737 0.000 . 545 61 61 ILE CB C 34.117 0.000 . 546 61 61 ILE CG1 C 25.539 0.000 . 547 61 61 ILE CG2 C 14.782 0.000 . 548 61 61 ILE CD1 C 11.642 0.000 . 549 61 61 ILE N N 118.591 0.034 . 550 62 62 GLN H H 7.645 0.003 . 551 62 62 GLN HA H 4.468 0.000 . 552 62 62 GLN HB2 H 1.806 0.000 . 553 62 62 GLN HG2 H 2.233 0.000 . 554 62 62 GLN C C 172.907 0.000 . 555 62 62 GLN CA C 50.947 0.000 . 556 62 62 GLN CB C 29.300 0.000 . 557 62 62 GLN CG C 30.623 0.000 . 558 62 62 GLN N N 125.176 0.058 . 559 63 63 LYS H H 8.416 0.002 . 560 63 63 LYS HA H 3.910 0.000 . 561 63 63 LYS HB2 H 1.979 0.000 . 562 63 63 LYS HG2 H 1.439 0.000 . 563 63 63 LYS HD2 H 1.794 0.000 . 564 63 63 LYS HE2 H 2.980 0.000 . 565 63 63 LYS C C 173.589 0.000 . 566 63 63 LYS CA C 55.292 0.000 . 567 63 63 LYS CB C 29.920 0.000 . 568 63 63 LYS CG C 21.445 0.000 . 569 63 63 LYS CD C 27.162 0.000 . 570 63 63 LYS CE C 39.473 0.000 . 571 63 63 LYS N N 120.040 0.033 . 572 64 64 GLU H H 9.180 0.001 . 573 64 64 GLU HA H 3.516 0.000 . 574 64 64 GLU HB2 H 2.206 0.000 . 575 64 64 GLU HG2 H 2.489 0.000 . 576 64 64 GLU C C 172.267 0.000 . 577 64 64 GLU CA C 54.715 0.000 . 578 64 64 GLU CB C 22.801 0.000 . 579 64 64 GLU CG C 31.160 0.000 . 580 64 64 GLU N N 113.699 0.039 . 581 65 65 SER H H 7.818 0.002 . 582 65 65 SER HA H 4.531 0.000 . 583 65 65 SER HB2 H 3.821 0.000 . 584 65 65 SER HB3 H 3.611 0.000 . 585 65 65 SER C C 169.375 0.000 . 586 65 65 SER CA C 58.422 0.000 . 587 65 65 SER CB C 62.153 0.000 . 588 65 65 SER N N 115.564 0.022 . 589 66 66 THR H H 8.704 0.002 . 590 66 66 THR HA H 5.106 0.000 . 591 66 66 THR HB H 3.999 0.000 . 592 66 66 THR HG2 H 0.845 0.000 . 593 66 66 THR C C 171.057 0.000 . 594 66 66 THR CA C 59.814 0.000 . 595 66 66 THR CB C 67.491 0.000 . 596 66 66 THR CG2 C 18.878 0.000 . 597 66 66 THR N N 117.311 0.018 . 598 67 67 LEU H H 9.318 0.001 . 599 67 67 LEU HA H 4.951 0.000 . 600 67 67 LEU HB2 H 1.650 0.000 . 601 67 67 LEU HG H 1.549 0.000 . 602 67 67 LEU HD1 H 0.546 0.000 . 603 67 67 LEU HD2 H 0.546 0.000 . 604 67 67 LEU C C 173.090 0.000 . 605 67 67 LEU CA C 51.708 0.000 . 606 67 67 LEU CB C 41.391 0.000 . 607 67 67 LEU CG C 26.653 0.000 . 608 67 67 LEU CD1 C 22.124 0.000 . 609 67 67 LEU N N 127.157 0.008 . 610 68 68 HIS H H 9.141 0.002 . 611 68 68 HIS HA H 5.170 0.000 . 612 68 68 HIS HB2 H 3.159 0.000 . 613 68 68 HIS HB3 H 2.942 0.000 . 614 68 68 HIS C C 170.031 0.000 . 615 68 68 HIS CA C 52.064 0.000 . 616 68 68 HIS CB C 27.536 0.000 . 617 68 68 HIS N N 118.227 0.040 . 618 69 69 LEU H H 8.332 0.002 . 619 69 69 LEU HA H 5.108 0.000 . 620 69 69 LEU HB2 H 1.481 0.000 . 621 69 69 LEU HG H 1.220 0.000 . 622 69 69 LEU HD1 H 0.999 0.000 . 623 69 69 LEU HD2 H 0.651 0.000 . 624 69 69 LEU C C 172.304 0.000 . 625 69 69 LEU CA C 51.646 0.000 . 626 69 69 LEU CB C 41.603 0.000 . 627 69 69 LEU CG C 24.884 0.000 . 628 69 69 LEU CD1 C 23.349 0.000 . 629 69 69 LEU CD2 C 21.019 0.000 . 630 69 69 LEU N N 124.847 0.041 . 631 70 70 VAL H H 9.159 0.001 . 632 70 70 VAL HA H 4.450 0.000 . 633 70 70 VAL HB H 1.929 0.000 . 634 70 70 VAL HG2 H 0.825 0.000 . 635 70 70 VAL C C 177.746 0.000 . 636 70 70 VAL CA C 58.395 0.000 . 637 70 70 VAL CB C 31.198 0.000 . 638 70 70 VAL CG1 C 23.501 0.000 . 639 70 70 VAL CG2 C 18.514 0.000 . 640 70 70 VAL N N 128.173 0.010 . 641 71 71 LEU H H 8.273 0.004 . 642 71 71 LEU HA H 4.922 0.000 . 643 71 71 LEU HB2 H 1.629 0.000 . 644 71 71 LEU HG H 1.435 0.000 . 645 71 71 LEU HD2 H 0.833 0.000 . 646 71 71 LEU C C 174.917 0.000 . 647 71 71 LEU CA C 51.830 0.000 . 648 71 71 LEU CB C 39.997 0.000 . 649 71 71 LEU CG C 24.948 0.000 . 650 71 71 LEU CD1 C 22.387 0.000 . 651 71 71 LEU CD2 C 21.299 0.000 . 652 71 71 LEU N N 124.557 0.053 . 653 72 72 ARG H H 8.532 0.003 . 654 72 72 ARG HA H 4.249 0.000 . 655 72 72 ARG HB2 H 1.724 0.000 . 656 72 72 ARG HG2 H 1.480 0.000 . 657 72 72 ARG HD2 H 3.085 0.000 . 658 72 72 ARG C C 172.657 0.000 . 659 72 72 ARG CA C 52.746 0.000 . 660 72 72 ARG CB C 28.058 0.000 . 661 72 72 ARG CG C 24.481 0.000 . 662 72 72 ARG CD C 40.707 0.000 . 663 72 72 ARG N N 123.440 0.040 . 664 73 73 LEU H H 8.289 0.004 . 665 73 73 LEU HA H 4.271 0.000 . 666 73 73 LEU HB2 H 1.539 0.000 . 667 73 73 LEU HG H 1.539 0.000 . 668 73 73 LEU HD1 H 0.812 0.000 . 669 73 73 LEU HD2 H 0.812 0.000 . 670 73 73 LEU C C 174.691 0.000 . 671 73 73 LEU CA C 52.361 0.000 . 672 73 73 LEU CB C 39.708 0.000 . 673 73 73 LEU CG C 24.442 0.000 . 674 73 73 LEU CD1 C 22.290 0.000 . 675 73 73 LEU CD2 C 20.594 0.000 . 676 73 73 LEU N N 124.189 0.087 . 677 74 74 ARG H H 8.268 0.002 . 678 74 74 ARG HA H 4.247 0.000 . 679 74 74 ARG HB2 H 1.762 0.000 . 680 74 74 ARG HG2 H 1.554 0.000 . 681 74 74 ARG HD2 H 3.129 0.000 . 682 74 74 ARG C C 173.901 0.000 . 683 74 74 ARG CA C 53.625 0.000 . 684 74 74 ARG CB C 28.134 0.000 . 685 74 74 ARG CG C 24.303 0.000 . 686 74 74 ARG CD C 40.664 0.000 . 687 74 74 ARG N N 121.162 0.095 . 688 75 75 GLY H H 8.367 0.002 . 689 75 75 GLY HA2 H 3.896 0.000 . 690 75 75 GLY C C 171.504 0.000 . 691 75 75 GLY CA C 42.404 0.000 . 692 75 75 GLY N N 110.230 0.015 . 693 76 76 GLY H H 8.119 0.009 . 694 76 76 GLY N N 110.162 0.234 . stop_ save_