data_50004 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for human Leptin ; _BMRB_accession_number 50004 _BMRB_flat_file_name bmr50004.str _Entry_type original _Submission_date 2019-08-21 _Accession_date 2019-08-21 _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 Danielsson Jens . . 2 Noel Jeffrey K. . 3 Duggan Brendan . . 4 Oliveberg Mikael . . 5 Onuchic Jose N. . 6 Jennings Patricia A. . 7 Haglund Ellinor . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 138 "13C chemical shifts" 395 "15N chemical shifts" 137 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-09-21 original BMRB . stop_ _Original_release_date 2019-08-23 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The Pierced Lasso Topology Leptin has a Bolt on Dynamic Domain Composed by the Disordered Loops I and III ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32081588 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Danielsson Jens . . 2 Noel 'Jeffrey Kenneth' K. . 3 Simien 'Jennifer Michelle' M. . 4 Duggan 'Brendan Michael' M. . 5 Oliveberg Mikael . . 6 Onuchic 'Jose Nelson' N. . 7 Jennings 'Patricia Ann' A. . 8 Haglund Ellinor . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 432 _Journal_issue 9 _Journal_ISSN 1089-8638 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3050 _Page_last 3063 _Year 2020 _Details . loop_ _Keyword 'Conformational Dynamics' Leptin NMR Obesity 'Protein Folding' stop_ save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name 'leptin monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'leptin monomer' $entity_1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 15912.08 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function ; Furthermore, leptin plays a major role in other proteinopathies such as cancer, marked hyperphagia, impaired immune function, and inflammation. ; 'Leptin is a signalling hormone, mostly known for its role in energy expenditure and satiety.' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 146 _Mol_residue_sequence ; VPIQKVQDDTKTLIKTIVTR INDISHTQSVSSKQKVTGLD FIPGLHPILTLSKMDQTLAV YQQILTSMPSRNVIQISNDL ENLRDLLHVLAFSKSCHLPE ASGLETLDSLGGVLEASGYS TEVVALSRLQGSLQDMLEQL DLSPGC ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 PRO 3 ILE 4 GLN 5 LYS 6 VAL 7 GLN 8 ASP 9 ASP 10 THR 11 LYS 12 THR 13 LEU 14 ILE 15 LYS 16 THR 17 ILE 18 VAL 19 THR 20 ARG 21 ILE 22 ASN 23 ASP 24 ILE 25 SER 26 HIS 27 THR 28 GLN 29 SER 30 VAL 31 SER 32 SER 33 LYS 34 GLN 35 LYS 36 VAL 37 THR 38 GLY 39 LEU 40 ASP 41 PHE 42 ILE 43 PRO 44 GLY 45 LEU 46 HIS 47 PRO 48 ILE 49 LEU 50 THR 51 LEU 52 SER 53 LYS 54 MET 55 ASP 56 GLN 57 THR 58 LEU 59 ALA 60 VAL 61 TYR 62 GLN 63 GLN 64 ILE 65 LEU 66 THR 67 SER 68 MET 69 PRO 70 SER 71 ARG 72 ASN 73 VAL 74 ILE 75 GLN 76 ILE 77 SER 78 ASN 79 ASP 80 LEU 81 GLU 82 ASN 83 LEU 84 ARG 85 ASP 86 LEU 87 LEU 88 HIS 89 VAL 90 LEU 91 ALA 92 PHE 93 SER 94 LYS 95 SER 96 CYS 97 HIS 98 LEU 99 PRO 100 GLU 101 ALA 102 SER 103 GLY 104 LEU 105 GLU 106 THR 107 LEU 108 ASP 109 SER 110 LEU 111 GLY 112 GLY 113 VAL 114 LEU 115 GLU 116 ALA 117 SER 118 GLY 119 TYR 120 SER 121 THR 122 GLU 123 VAL 124 VAL 125 ALA 126 LEU 127 SER 128 ARG 129 LEU 130 GLN 131 GLY 132 SER 133 LEU 134 GLN 135 ASP 136 MET 137 LEU 138 GLU 139 GLN 140 LEU 141 ASP 142 LEU 143 SER 144 PRO 145 GLY 146 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli . plasmid pET-3a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '10 mM Mes buffer at pH 6.3' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.4 mM '[U-13C; U-15N]' MES 10 mM 'natural abundance' D2O 10 % 'natural abundance' DSS 40 uM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'NMR assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 950 _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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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 6.3 . 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 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 internal 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details 'TROSY offset: amide protons.' loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HCACO' '3D HNCA' 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 'leptin monomer' _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 2 2 PRO C C 177.727 0.00 1 2 3 3 ILE H H 8.145 0.00 1 3 3 3 ILE C C 176.251 0.00 1 4 3 3 ILE CA C 62.397 0.00 1 5 3 3 ILE CB C 38.647 0.00 1 6 3 3 ILE N N 123.185 0.00 1 7 4 4 GLN H H 8.649 0.00 1 8 4 4 GLN C C 176.870 0.00 1 9 4 4 GLN CB C 28.763 0.00 1 10 4 4 GLN N N 123.981 0.00 1 11 5 5 LYS H H 8.040 0.00 1 12 5 5 LYS C C 177.599 0.01 1 13 5 5 LYS CA C 58.361 0.01 1 14 5 5 LYS CB C 32.562 0.00 1 15 5 5 LYS N N 121.341 0.08 1 16 6 6 VAL H H 7.768 0.00 1 17 6 6 VAL C C 179.278 0.01 1 18 6 6 VAL CA C 65.669 0.03 1 19 6 6 VAL CB C 31.618 0.00 1 20 6 6 VAL N N 118.398 0.01 1 21 7 7 GLN H H 8.510 0.00 1 22 7 7 GLN C C 174.154 0.00 1 23 7 7 GLN CA C 61.181 0.00 1 24 7 7 GLN CB C 28.596 0.16 1 25 7 7 GLN N N 123.401 0.00 1 26 8 8 ASP H H 8.039 0.00 1 27 8 8 ASP C C 176.876 0.12 1 28 8 8 ASP CA C 55.109 0.00 1 29 8 8 ASP CB C 42.352 0.01 1 30 8 8 ASP N N 121.186 0.09 1 31 9 9 ASP H H 8.219 0.00 1 32 9 9 ASP C C 175.772 0.24 1 33 9 9 ASP CB C 41.125 0.00 1 34 9 9 ASP N N 119.909 0.00 1 35 10 10 THR H H 8.308 0.00 1 36 10 10 THR C C 174.955 0.00 1 37 10 10 THR N N 117.543 0.21 1 38 11 11 LYS C C 178.493 0.00 1 39 11 11 LYS CA C 60.997 0.00 1 40 11 11 LYS CB C 32.347 0.00 1 41 12 12 THR H H 8.467 0.00 1 42 12 12 THR C C 176.394 0.00 1 43 12 12 THR CA C 66.874 0.02 1 44 12 12 THR CB C 68.588 0.00 1 45 12 12 THR N N 115.843 0.01 1 46 13 13 LEU H H 7.933 0.00 1 47 13 13 LEU CA C 58.180 0.08 1 48 13 13 LEU CB C 40.795 0.00 1 49 13 13 LEU N N 123.743 0.01 1 50 14 14 ILE H H 8.310 0.00 1 51 14 14 ILE C C 177.564 0.01 1 52 14 14 ILE CA C 67.900 0.00 1 53 14 14 ILE CB C 37.522 0.02 1 54 14 14 ILE N N 118.959 0.01 1 55 15 15 LYS H H 8.086 0.00 1 56 15 15 LYS C C 179.655 0.01 1 57 15 15 LYS CA C 60.597 0.00 1 58 15 15 LYS CB C 32.144 0.01 1 59 15 15 LYS N N 117.652 0.01 1 60 16 16 THR H H 8.258 0.00 1 61 16 16 THR C C 176.356 0.00 1 62 16 16 THR CA C 66.893 0.00 1 63 16 16 THR CB C 68.832 0.00 1 64 16 16 THR N N 117.950 0.00 1 65 17 17 ILE H H 8.420 0.00 1 66 17 17 ILE C C 177.853 0.00 1 67 17 17 ILE CA C 66.470 0.03 1 68 17 17 ILE CB C 38.258 0.02 1 69 17 17 ILE N N 123.828 0.01 1 70 18 18 VAL H H 8.636 0.00 1 71 18 18 VAL C C 178.362 0.01 1 72 18 18 VAL CA C 68.183 0.08 1 73 18 18 VAL CB C 31.698 0.00 1 74 18 18 VAL N N 119.547 0.00 1 75 19 19 THR H H 8.053 0.00 1 76 19 19 THR C C 175.919 0.01 1 77 19 19 THR CB C 66.956 0.01 1 78 19 19 THR N N 116.242 0.01 1 79 20 20 ARG H H 8.053 0.00 1 80 20 20 ARG C C 179.528 0.00 1 81 20 20 ARG CA C 59.823 0.02 1 82 20 20 ARG CB C 30.081 0.02 1 83 20 20 ARG N N 122.522 0.00 1 84 21 21 ILE H H 8.450 0.00 1 85 21 21 ILE C C 178.231 0.01 1 86 21 21 ILE CA C 66.259 0.01 1 87 21 21 ILE CB C 38.259 0.00 1 88 21 21 ILE N N 118.834 0.01 1 89 22 22 ASN H H 8.045 0.00 1 90 22 22 ASN C C 177.446 0.01 1 91 22 22 ASN CA C 56.329 0.00 1 92 22 22 ASN CB C 38.373 0.01 1 93 22 22 ASN N N 120.048 0.00 1 94 23 23 ASP H H 8.047 0.00 1 95 23 23 ASP C C 178.334 0.00 1 96 23 23 ASP CA C 56.992 0.00 1 97 23 23 ASP CB C 40.790 0.00 1 98 23 23 ASP N N 119.608 0.16 1 99 24 24 ILE H H 7.794 0.00 1 100 24 24 ILE C C 177.534 0.00 1 101 24 24 ILE CA C 63.664 0.00 1 102 24 24 ILE CB C 38.853 0.00 1 103 24 24 ILE N N 118.303 0.01 1 104 25 25 SER H H 8.184 0.00 1 105 25 25 SER C C 174.843 0.00 1 106 25 25 SER CA C 59.500 0.03 1 107 25 25 SER CB C 63.816 0.01 1 108 25 25 SER N N 115.364 0.01 1 109 26 26 HIS H H 8.137 0.00 1 110 26 26 HIS C C 175.354 0.00 1 111 26 26 HIS CA C 56.636 0.00 1 112 26 26 HIS CB C 28.249 0.00 1 113 26 26 HIS N N 119.059 0.00 1 114 27 27 THR H H 7.985 0.00 1 115 27 27 THR C C 174.827 0.00 1 116 27 27 THR CA C 62.496 0.03 1 117 27 27 THR CB C 69.810 0.01 1 118 27 27 THR N N 112.981 0.01 1 119 28 28 GLN H H 8.275 0.00 1 120 28 28 GLN C C 176.127 0.00 1 121 28 28 GLN CA C 56.040 0.00 1 122 28 28 GLN CB C 29.524 0.00 1 123 28 28 GLN N N 121.571 0.01 1 124 29 29 SER H H 8.269 0.00 1 125 29 29 SER C C 174.820 0.01 1 126 29 29 SER CA C 58.566 0.01 1 127 29 29 SER CB C 63.714 0.00 1 128 29 29 SER N N 116.700 0.00 1 129 30 30 VAL H H 8.087 0.00 1 130 30 30 VAL C C 176.355 0.13 1 131 30 30 VAL CA C 62.595 0.00 1 132 30 30 VAL CB C 32.716 0.00 1 133 30 30 VAL N N 121.291 0.00 1 134 31 31 SER H H 8.276 0.00 1 135 31 31 SER C C 174.925 0.01 1 136 31 31 SER CA C 58.532 0.00 1 137 31 31 SER CB C 63.821 0.00 1 138 31 31 SER N N 118.432 0.01 1 139 32 32 SER H H 8.244 0.00 1 140 32 32 SER C C 174.644 0.13 1 141 32 32 SER CA C 58.709 0.01 1 142 32 32 SER CB C 63.763 0.01 1 143 32 32 SER N N 117.864 0.01 1 144 33 33 LYS H H 8.195 0.00 1 145 33 33 LYS C C 176.579 0.00 1 146 33 33 LYS CA C 56.593 0.00 1 147 33 33 LYS CB C 32.784 0.00 1 148 33 33 LYS N N 122.518 0.00 1 149 34 34 GLN H H 8.146 0.00 1 150 34 34 GLN C C 175.773 0.00 1 151 34 34 GLN CA C 55.910 0.00 1 152 34 34 GLN CB C 29.596 0.01 1 153 34 34 GLN N N 120.717 0.01 1 154 35 35 LYS H H 8.273 0.00 1 155 35 35 LYS C C 176.326 0.14 1 156 35 35 LYS CA C 56.444 0.00 1 157 35 35 LYS CB C 33.097 0.00 1 158 35 35 LYS N N 122.998 0.00 1 159 36 36 VAL H H 8.240 0.00 1 160 36 36 VAL C C 176.168 0.12 1 161 36 36 VAL CB C 32.868 0.04 1 162 36 36 VAL N N 121.765 0.00 1 163 37 37 THR H H 8.186 0.00 1 164 37 37 THR C C 174.895 0.02 1 165 37 37 THR CA C 62.055 0.00 1 166 37 37 THR CB C 70.037 0.00 1 167 37 37 THR N N 117.763 0.01 1 168 38 38 GLY H H 8.341 0.03 1 169 38 38 GLY C C 173.117 0.00 1 170 38 38 GLY CA C 45.410 0.00 1 171 38 38 GLY N N 111.438 0.30 1 172 39 39 LEU H H 7.716 0.00 1 173 39 39 LEU C C 176.450 0.13 1 174 39 39 LEU CA C 56.539 0.00 1 175 39 39 LEU N N 127.197 0.01 1 176 40 40 ASP H H 8.150 0.00 1 177 40 40 ASP C C 179.090 0.03 1 178 40 40 ASP CA C 57.892 0.00 1 179 40 40 ASP CB C 38.844 0.00 1 180 40 40 ASP N N 120.766 0.03 1 181 41 41 PHE H H 8.847 0.00 1 182 41 41 PHE C C 179.283 0.00 1 183 41 41 PHE CA C 57.598 0.01 1 184 41 41 PHE CB C 40.052 0.02 1 185 41 41 PHE N N 121.914 0.00 1 186 42 42 ILE H H 8.248 0.00 1 187 42 42 ILE CA C 68.228 0.00 1 188 42 42 ILE N N 119.723 0.01 1 189 43 43 PRO C C 177.382 0.00 1 190 43 43 PRO CA C 63.491 0.00 1 191 43 43 PRO CB C 32.159 0.00 1 192 44 44 GLY H H 8.410 0.00 1 193 44 44 GLY C C 173.930 0.01 1 194 44 44 GLY CA C 45.221 0.00 1 195 44 44 GLY N N 108.762 0.00 1 196 45 45 LEU H H 7.861 0.00 1 197 45 45 LEU C C 176.801 0.00 1 198 45 45 LEU CA C 55.096 0.00 1 199 45 45 LEU CB C 42.492 0.01 1 200 45 45 LEU N N 120.849 0.00 1 201 46 46 HIS H H 8.366 0.00 1 202 46 46 HIS CA C 53.216 0.00 1 203 46 46 HIS CB C 28.975 0.00 1 204 46 46 HIS N N 119.616 0.00 1 205 47 47 PRO C C 176.485 0.00 1 206 47 47 PRO CA C 63.041 0.00 1 207 47 47 PRO CB C 29.436 0.00 1 208 48 48 ILE H H 8.337 0.01 1 209 48 48 ILE C C 176.589 0.03 1 210 48 48 ILE CA C 60.933 0.00 1 211 48 48 ILE CB C 37.839 0.00 1 212 48 48 ILE N N 122.123 0.03 1 213 49 49 LEU H H 8.656 0.00 1 214 49 49 LEU C C 176.221 0.00 1 215 49 49 LEU CA C 54.706 0.00 1 216 49 49 LEU N N 127.463 0.00 1 217 50 50 THR H H 6.732 0.00 1 218 50 50 THR C C 175.767 0.00 1 219 50 50 THR CA C 59.105 0.00 1 220 50 50 THR CB C 71.327 0.01 1 221 50 50 THR N N 108.994 0.01 1 222 51 51 LEU H H 9.527 0.00 1 223 51 51 LEU C C 179.527 0.01 1 224 51 51 LEU CA C 58.769 0.05 1 225 51 51 LEU CB C 41.953 0.01 1 226 51 51 LEU N N 121.115 0.01 1 227 52 52 SER H H 8.654 0.00 1 228 52 52 SER C C 176.799 0.00 1 229 52 52 SER CB C 62.355 0.00 1 230 52 52 SER N N 113.506 0.00 1 231 53 53 LYS H H 7.683 0.00 1 232 53 53 LYS C C 180.538 0.00 1 233 53 53 LYS CA C 58.670 0.02 1 234 53 53 LYS CB C 32.578 0.00 1 235 53 53 LYS N N 123.266 0.00 1 236 54 54 MET H H 8.670 0.00 1 237 54 54 MET C C 177.180 0.01 1 238 54 54 MET CA C 60.945 0.00 1 239 54 54 MET CB C 33.228 0.02 1 240 54 54 MET N N 122.051 0.01 1 241 55 55 ASP H H 8.174 0.00 1 242 55 55 ASP C C 177.635 0.01 1 243 55 55 ASP CA C 59.052 0.00 1 244 55 55 ASP CB C 42.929 0.00 1 245 55 55 ASP N N 118.865 0.01 1 246 56 56 GLN H H 8.148 0.00 1 247 56 56 GLN C C 178.340 0.00 1 248 56 56 GLN CA C 58.925 0.02 1 249 56 56 GLN CB C 28.774 0.00 1 250 56 56 GLN N N 116.501 0.00 1 251 57 57 THR H H 8.135 0.00 1 252 57 57 THR C C 176.000 0.00 1 253 57 57 THR CB C 67.343 0.02 1 254 57 57 THR N N 116.171 0.01 1 255 58 58 LEU H H 8.010 0.00 1 256 58 58 LEU C C 178.172 0.02 1 257 58 58 LEU CA C 58.383 0.01 1 258 58 58 LEU CB C 41.515 0.00 1 259 58 58 LEU N N 119.397 0.00 1 260 59 59 ALA H H 8.275 0.00 1 261 59 59 ALA C C 181.049 0.01 1 262 59 59 ALA CA C 55.228 0.00 1 263 59 59 ALA CB C 17.883 0.02 1 264 59 59 ALA N N 121.760 0.01 1 265 60 60 VAL H H 7.814 0.00 1 266 60 60 VAL C C 178.893 0.01 1 267 60 60 VAL CA C 66.575 0.01 1 268 60 60 VAL CB C 31.188 0.02 1 269 60 60 VAL N N 119.443 0.00 1 270 61 61 TYR H H 7.919 0.00 1 271 61 61 TYR C C 178.385 0.01 1 272 61 61 TYR CA C 63.883 0.01 1 273 61 61 TYR CB C 38.446 0.00 1 274 61 61 TYR N N 117.490 0.01 1 275 62 62 GLN H H 8.736 0.00 1 276 62 62 GLN C C 178.799 0.00 1 277 62 62 GLN CA C 60.273 0.00 1 278 62 62 GLN CB C 29.758 0.01 1 279 62 62 GLN N N 118.501 0.01 1 280 63 63 GLN H H 7.567 0.00 1 281 63 63 GLN C C 178.913 0.15 1 282 63 63 GLN CA C 58.895 0.00 1 283 63 63 GLN CB C 28.240 0.00 1 284 63 63 GLN N N 118.929 0.00 1 285 64 64 ILE H H 7.859 0.03 1 286 64 64 ILE C C 179.011 0.23 1 287 64 64 ILE CA C 65.090 0.00 1 288 64 64 ILE CB C 38.858 0.00 1 289 64 64 ILE N N 119.957 0.08 1 290 65 65 LEU H H 8.669 0.00 1 291 65 65 LEU C C 179.341 0.01 1 292 65 65 LEU CA C 58.110 0.00 1 293 65 65 LEU CB C 40.636 0.00 1 294 65 65 LEU N N 118.955 0.01 1 295 66 66 THR H H 7.804 0.00 1 296 66 66 THR C C 175.223 0.00 1 297 66 66 THR CA C 65.333 0.00 1 298 66 66 THR CB C 69.391 0.00 1 299 66 66 THR N N 110.733 0.00 1 300 67 67 SER H H 7.400 0.00 1 301 67 67 SER C C 173.859 0.01 1 302 67 67 SER CA C 59.166 0.02 1 303 67 67 SER CB C 64.298 0.00 1 304 67 67 SER N N 114.663 0.00 1 305 68 68 MET H H 7.445 0.00 1 306 68 68 MET CA C 53.563 0.00 1 307 68 68 MET CB C 32.736 0.00 1 308 68 68 MET N N 121.982 0.00 1 309 69 69 PRO C C 177.457 0.00 1 310 69 69 PRO CB C 31.407 0.00 1 311 70 70 SER H H 7.920 0.00 1 312 70 70 SER C C 175.212 0.00 1 313 70 70 SER CA C 57.954 0.00 1 314 70 70 SER CB C 64.240 0.00 1 315 70 70 SER N N 115.835 0.00 1 316 71 71 ARG H H 8.903 0.00 1 317 71 71 ARG C C 178.254 0.02 1 318 71 71 ARG CA C 58.989 0.01 1 319 71 71 ARG CB C 29.712 0.01 1 320 71 71 ARG N N 123.869 0.01 1 321 72 72 ASN H H 8.560 0.00 1 322 72 72 ASN C C 176.932 0.01 1 323 72 72 ASN CA C 55.197 0.01 1 324 72 72 ASN CB C 38.041 0.02 1 325 72 72 ASN N N 115.810 0.01 1 326 73 73 VAL H H 7.437 0.00 1 327 73 73 VAL C C 179.704 0.00 1 328 73 73 VAL CA C 64.992 0.00 1 329 73 73 VAL CB C 31.915 0.00 1 330 73 73 VAL N N 116.838 0.01 1 331 74 74 ILE H H 7.608 0.00 1 332 74 74 ILE C C 178.438 0.00 1 333 74 74 ILE CA C 64.797 0.00 1 334 74 74 ILE CB C 37.954 0.00 1 335 74 74 ILE N N 111.441 0.00 1 336 75 75 GLN H H 7.789 0.00 1 337 75 75 GLN C C 178.124 0.00 1 338 75 75 GLN CA C 58.780 0.00 1 339 75 75 GLN CB C 28.291 0.01 1 340 75 75 GLN N N 117.974 0.00 1 341 76 76 ILE H H 7.461 0.00 1 342 76 76 ILE C C 177.852 0.00 1 343 76 76 ILE CA C 63.477 0.13 1 344 76 76 ILE CB C 36.938 0.01 1 345 76 76 ILE N N 118.378 0.00 1 346 77 77 SER H H 8.472 0.00 1 347 77 77 SER C C 177.249 0.04 1 348 77 77 SER CA C 59.520 0.00 1 349 77 77 SER CB C 63.511 0.00 1 350 77 77 SER N N 115.967 0.01 1 351 78 78 ASN H H 7.987 0.01 1 352 78 78 ASN C C 179.243 0.00 1 353 78 78 ASN CB C 37.990 0.00 1 354 78 78 ASN N N 122.335 0.01 1 355 79 79 ASP H H 7.799 0.00 1 356 79 79 ASP C C 179.575 0.00 1 357 79 79 ASP CA C 58.561 0.00 1 358 79 79 ASP CB C 40.118 0.00 1 359 79 79 ASP N N 121.960 0.01 1 360 80 80 LEU H H 8.565 0.00 1 361 80 80 LEU C C 178.877 0.01 1 362 80 80 LEU CA C 57.892 0.00 1 363 80 80 LEU CB C 41.457 0.00 1 364 80 80 LEU N N 118.690 0.00 1 365 81 81 GLU H H 7.761 0.00 1 366 81 81 GLU C C 178.641 0.01 1 367 81 81 GLU CA C 59.662 0.01 1 368 81 81 GLU CB C 28.955 0.02 1 369 81 81 GLU N N 120.713 0.00 1 370 82 82 ASN H H 7.549 0.00 1 371 82 82 ASN C C 177.794 0.00 1 372 82 82 ASN CA C 55.903 0.00 1 373 82 82 ASN CB C 38.008 0.01 1 374 82 82 ASN N N 117.641 0.01 1 375 83 83 LEU H H 8.516 0.00 1 376 83 83 LEU C C 177.815 0.01 1 377 83 83 LEU CA C 57.954 0.01 1 378 83 83 LEU CB C 41.358 0.02 1 379 83 83 LEU N N 122.720 0.01 1 380 84 84 ARG H H 8.599 0.00 1 381 84 84 ARG C C 177.193 0.00 1 382 84 84 ARG N N 119.357 0.01 1 383 85 85 ASP H H 7.970 0.00 1 384 85 85 ASP C C 177.940 0.00 1 385 85 85 ASP CA C 56.347 0.00 1 386 85 85 ASP CB C 38.105 0.02 1 387 85 85 ASP N N 120.802 0.00 1 388 86 86 LEU H H 8.108 0.00 1 389 86 86 LEU C C 179.052 0.12 1 390 86 86 LEU CA C 58.038 0.00 1 391 86 86 LEU N N 122.319 0.01 1 392 87 87 LEU H H 8.574 0.01 1 393 87 87 LEU C C 179.672 0.01 1 394 87 87 LEU CA C 57.999 0.01 1 395 87 87 LEU CB C 41.688 0.07 1 396 87 87 LEU N N 118.693 0.01 1 397 88 88 HIS H H 8.212 0.00 1 398 88 88 HIS C C 177.539 0.00 1 399 88 88 HIS CA C 59.314 0.01 1 400 88 88 HIS CB C 27.727 0.00 1 401 88 88 HIS N N 117.002 0.00 1 402 89 89 VAL H H 8.071 0.00 1 403 89 89 VAL C C 179.525 0.00 1 404 89 89 VAL CA C 67.034 0.01 1 405 89 89 VAL CB C 31.392 0.01 1 406 89 89 VAL N N 123.931 0.01 1 407 90 90 LEU H H 8.715 0.00 1 408 90 90 LEU C C 179.750 0.01 1 409 90 90 LEU CA C 58.284 0.01 1 410 90 90 LEU CB C 41.694 0.01 1 411 90 90 LEU N N 123.377 0.01 1 412 91 91 ALA H H 8.700 0.00 1 413 91 91 ALA C C 179.719 0.00 1 414 91 91 ALA CA C 55.594 0.01 1 415 91 91 ALA CB C 18.119 0.01 1 416 91 91 ALA N N 121.747 0.01 1 417 92 92 PHE H H 8.449 0.00 1 418 92 92 PHE C C 180.395 0.01 1 419 92 92 PHE CA C 61.243 0.00 1 420 92 92 PHE CB C 38.572 0.00 1 421 92 92 PHE N N 120.146 0.00 1 422 93 93 SER H H 8.394 0.00 1 423 93 93 SER C C 174.862 0.00 1 424 93 93 SER CA C 61.597 0.00 1 425 93 93 SER CB C 63.122 0.02 1 426 93 93 SER N N 117.404 0.00 1 427 94 94 LYS H H 7.433 0.00 1 428 94 94 LYS C C 175.338 0.01 1 429 94 94 LYS CA C 55.644 0.00 1 430 94 94 LYS CB C 32.546 0.01 1 431 94 94 LYS N N 121.384 0.00 1 432 95 95 SER H H 7.878 0.00 1 433 95 95 SER C C 173.566 0.00 1 434 95 95 SER CA C 58.936 0.01 1 435 95 95 SER CB C 61.236 0.02 1 436 95 95 SER N N 111.873 0.01 1 437 96 96 CYS H H 8.072 0.00 1 438 96 96 CYS C C 173.790 0.00 1 439 96 96 CYS CA C 52.922 0.00 1 440 96 96 CYS CB C 37.900 0.00 1 441 96 96 CYS N N 116.515 0.01 1 442 97 97 HIS H H 8.853 0.00 1 443 97 97 HIS C C 173.981 0.01 1 444 97 97 HIS CA C 54.569 0.00 1 445 97 97 HIS CB C 29.195 0.01 1 446 97 97 HIS N N 123.701 0.01 1 447 98 98 LEU H H 8.466 0.00 1 448 98 98 LEU CA C 52.731 0.00 1 449 98 98 LEU CB C 40.331 0.00 1 450 98 98 LEU N N 126.622 0.00 1 451 99 99 PRO C C 176.890 0.00 1 452 99 99 PRO CA C 62.498 0.00 1 453 99 99 PRO CB C 32.320 0.00 1 454 100 100 GLU H H 8.541 0.00 1 455 100 100 GLU C C 176.298 0.13 1 456 100 100 GLU CA C 56.818 0.00 1 457 100 100 GLU CB C 29.912 0.00 1 458 100 100 GLU N N 121.726 0.00 1 459 101 101 ALA H H 8.381 0.00 1 460 101 101 ALA C C 177.335 0.13 1 461 101 101 ALA CA C 52.248 0.00 1 462 101 101 ALA CB C 19.447 0.00 1 463 101 101 ALA N N 126.463 0.00 1 464 102 102 SER H H 8.681 0.00 1 465 102 102 SER C C 175.360 0.00 1 466 102 102 SER CA C 58.334 0.01 1 467 102 102 SER CB C 64.328 0.00 1 468 102 102 SER N N 116.792 0.00 1 469 103 103 GLY H H 8.611 0.01 1 470 103 103 GLY C C 174.537 0.15 1 471 103 103 GLY CA C 45.552 0.00 1 472 103 103 GLY N N 111.168 0.02 1 473 104 104 LEU H H 7.511 0.00 1 474 104 104 LEU C C 177.617 0.00 1 475 104 104 LEU CA C 55.267 0.00 1 476 104 104 LEU CB C 42.260 0.00 1 477 104 104 LEU N N 124.323 0.00 1 478 105 105 GLU H H 8.442 0.00 1 479 105 105 GLU C C 176.524 0.01 1 480 105 105 GLU CA C 57.296 0.00 1 481 105 105 GLU CB C 29.930 0.00 1 482 105 105 GLU N N 120.818 0.00 1 483 106 106 THR H H 8.043 0.00 1 484 106 106 THR CA C 58.941 0.00 1 485 106 106 THR CB C 70.025 0.00 1 486 106 106 THR N N 113.609 0.01 1 487 107 107 LEU H H 8.239 0.00 1 488 107 107 LEU C C 177.781 0.00 1 489 107 107 LEU CA C 55.731 0.00 1 490 107 107 LEU CB C 42.393 0.01 1 491 107 107 LEU N N 123.496 0.03 1 492 108 108 ASP H H 8.312 0.00 1 493 108 108 ASP C C 177.292 0.00 1 494 108 108 ASP CA C 55.294 0.05 1 495 108 108 ASP CB C 40.834 0.00 1 496 108 108 ASP N N 120.312 0.00 1 497 109 109 SER H H 8.075 0.00 1 498 109 109 SER C C 175.226 0.06 1 499 109 109 SER CA C 59.511 0.00 1 500 109 109 SER CB C 63.499 0.00 1 501 109 109 SER N N 115.132 0.01 1 502 110 110 LEU H H 7.889 0.00 1 503 110 110 LEU C C 177.884 0.03 1 504 110 110 LEU CA C 55.499 0.06 1 505 110 110 LEU CB C 42.121 0.07 1 506 110 110 LEU N N 121.980 0.00 1 507 111 111 GLY H H 8.087 0.00 1 508 111 111 GLY C C 174.873 0.00 1 509 111 111 GLY CA C 45.927 0.00 1 510 111 111 GLY N N 107.763 0.00 1 511 112 112 GLY H H 8.227 0.00 1 512 112 112 GLY C C 175.794 0.00 1 513 112 112 GLY CA C 45.312 0.09 1 514 112 112 GLY N N 108.877 0.01 1 515 113 113 VAL H H 7.868 0.01 1 516 113 113 VAL C C 176.579 0.15 1 517 113 113 VAL CA C 63.322 0.00 1 518 113 113 VAL CB C 32.375 0.00 1 519 113 113 VAL N N 120.772 0.06 1 520 114 114 LEU H H 8.210 0.00 1 521 114 114 LEU C C 176.982 0.01 1 522 114 114 LEU CA C 55.368 0.01 1 523 114 114 LEU CB C 42.308 0.01 1 524 114 114 LEU N N 124.149 0.01 1 525 115 115 GLU H H 8.206 0.00 1 526 115 115 GLU C C 176.649 0.00 1 527 115 115 GLU CA C 56.770 0.00 1 528 115 115 GLU CB C 30.299 0.01 1 529 115 115 GLU N N 121.341 0.01 1 530 116 116 ALA H H 8.294 0.00 1 531 116 116 ALA C C 177.845 0.00 1 532 116 116 ALA CA C 53.180 0.00 1 533 116 116 ALA CB C 19.197 0.00 1 534 116 116 ALA N N 124.323 0.00 1 535 117 117 SER H H 8.103 0.00 1 536 117 117 SER C C 175.186 0.01 1 537 117 117 SER CA C 58.989 0.00 1 538 117 117 SER CB C 63.734 0.00 1 539 117 117 SER N N 113.605 0.00 1 540 118 118 GLY H H 8.203 0.00 1 541 118 118 GLY C C 173.976 0.00 1 542 118 118 GLY CA C 45.438 0.00 1 543 118 118 GLY N N 109.927 0.01 1 544 119 119 TYR H H 7.913 0.00 1 545 119 119 TYR C C 175.694 0.00 1 546 119 119 TYR CA C 57.761 0.04 1 547 119 119 TYR CB C 39.115 0.01 1 548 119 119 TYR N N 119.181 0.00 1 549 120 120 SER H H 8.199 0.01 1 550 120 120 SER C C 177.546 0.02 1 551 120 120 SER CB C 64.048 0.00 1 552 120 120 SER N N 115.534 0.07 1 553 121 121 THR H H 7.986 0.00 1 554 121 121 THR C C 173.587 0.00 1 555 121 121 THR N N 123.425 0.00 1 556 122 122 GLU H H 7.847 0.00 1 557 122 122 GLU C C 175.412 0.00 1 558 123 123 VAL H H 8.753 0.00 1 559 123 123 VAL C C 177.535 0.01 1 560 123 123 VAL CA C 60.383 0.03 1 561 123 123 VAL CB C 30.227 0.01 1 562 123 123 VAL N N 122.929 0.00 1 563 124 124 VAL H H 7.779 0.00 1 564 124 124 VAL C C 178.715 0.01 1 565 124 124 VAL CA C 66.315 0.12 1 566 124 124 VAL CB C 31.791 0.07 1 567 124 124 VAL N N 116.857 0.01 1 568 125 125 ALA H H 7.530 0.00 1 569 125 125 ALA C C 179.716 0.00 1 570 125 125 ALA CA C 56.049 0.00 1 571 125 125 ALA CB C 18.515 0.00 1 572 125 125 ALA N N 121.509 0.00 1 573 126 126 LEU H H 8.349 0.00 1 574 126 126 LEU C C 178.840 0.01 1 575 126 126 LEU CA C 57.793 0.00 1 576 126 126 LEU CB C 41.087 0.00 1 577 126 126 LEU N N 114.328 0.00 1 578 127 127 SER H H 7.984 0.00 1 579 127 127 SER C C 177.817 0.09 1 580 127 127 SER CA C 57.809 0.00 1 581 127 127 SER CB C 62.858 0.00 1 582 127 127 SER N N 115.671 0.00 1 583 128 128 ARG H H 8.522 0.00 1 584 128 128 ARG C C 179.314 0.00 1 585 128 128 ARG CA C 58.933 0.00 1 586 128 128 ARG CB C 29.480 0.00 1 587 128 128 ARG N N 119.299 0.01 1 588 129 129 LEU H H 8.250 0.00 1 589 129 129 LEU C C 177.700 0.00 1 590 129 129 LEU CA C 57.966 0.01 1 591 129 129 LEU CB C 40.572 0.01 1 592 129 129 LEU N N 121.989 0.01 1 593 130 130 GLN H H 8.428 0.00 1 594 130 130 GLN C C 177.838 0.01 1 595 130 130 GLN CA C 60.348 0.00 1 596 130 130 GLN CB C 28.801 0.01 1 597 130 130 GLN N N 118.436 0.01 1 598 131 131 GLY H H 7.739 0.00 1 599 131 131 GLY C C 176.621 0.01 1 600 131 131 GLY CA C 47.419 0.00 1 601 131 131 GLY N N 105.315 0.01 1 602 132 132 SER H H 8.298 0.00 1 603 132 132 SER C C 176.734 0.03 1 604 132 132 SER CB C 63.296 0.00 1 605 132 132 SER N N 119.499 0.00 1 606 133 133 LEU H H 8.716 0.00 1 607 133 133 LEU C C 178.504 0.01 1 608 133 133 LEU CA C 57.738 0.01 1 609 133 133 LEU CB C 41.088 0.01 1 610 133 133 LEU N N 122.125 0.00 1 611 134 134 GLN H H 8.182 0.00 1 612 134 134 GLN C C 178.688 0.01 1 613 134 134 GLN CA C 59.403 0.01 1 614 134 134 GLN CB C 28.041 0.01 1 615 134 134 GLN N N 119.089 0.01 1 616 135 135 ASP H H 7.735 0.00 1 617 135 135 ASP C C 178.561 0.01 1 618 135 135 ASP CA C 54.910 0.00 1 619 135 135 ASP CB C 40.617 0.00 1 620 135 135 ASP N N 119.580 0.00 1 621 136 136 MET H H 8.108 0.00 1 622 136 136 MET C C 177.086 0.01 1 623 136 136 MET CA C 60.672 0.01 1 624 136 136 MET CB C 32.802 0.01 1 625 136 136 MET N N 119.203 0.05 1 626 137 137 LEU H H 8.317 0.00 1 627 137 137 LEU C C 178.662 0.18 1 628 137 137 LEU CA C 58.496 0.00 1 629 137 137 LEU CB C 42.121 0.02 1 630 137 137 LEU N N 118.645 0.01 1 631 138 138 GLU H H 7.448 0.00 1 632 138 138 GLU C C 179.541 0.01 1 633 138 138 GLU CA C 58.606 0.10 1 634 138 138 GLU CB C 29.907 0.00 1 635 138 138 GLU N N 116.316 0.01 1 636 139 139 GLN H H 8.121 0.00 1 637 139 139 GLN C C 178.918 0.01 1 638 139 139 GLN CB C 28.486 0.01 1 639 139 139 GLN N N 117.087 0.01 1 640 140 140 LEU H H 8.180 0.00 1 641 140 140 LEU C C 178.328 0.01 1 642 140 140 LEU CA C 57.997 0.01 1 643 140 140 LEU CB C 41.764 0.02 1 644 140 140 LEU N N 119.717 0.01 1 645 141 141 ASP H H 7.313 0.00 1 646 141 141 ASP C C 176.497 0.00 1 647 141 141 ASP CA C 55.576 0.01 1 648 141 141 ASP CB C 40.967 0.00 1 649 141 141 ASP N N 116.513 0.00 1 650 142 142 LEU H H 7.586 0.00 1 651 142 142 LEU C C 176.252 0.01 1 652 142 142 LEU CA C 54.046 0.01 1 653 142 142 LEU CB C 41.042 0.02 1 654 142 142 LEU N N 120.915 0.00 1 655 143 143 SER H H 7.968 0.00 1 656 143 143 SER CA C 57.316 0.00 1 657 143 143 SER CB C 62.123 0.00 1 658 143 143 SER N N 112.180 0.00 1 659 144 144 PRO C C 177.478 0.00 1 660 144 144 PRO CA C 62.935 0.00 1 661 144 144 PRO CB C 32.255 0.00 1 662 145 145 GLY H H 8.589 0.00 1 663 145 145 GLY C C 172.489 0.01 1 664 145 145 GLY CA C 43.733 0.01 1 665 145 145 GLY N N 107.679 0.01 1 666 146 146 CYS H H 8.310 0.00 1 667 146 146 CYS C C 179.975 0.00 1 668 146 146 CYS CA C 58.771 0.00 1 669 146 146 CYS CB C 38.117 0.00 1 670 146 146 CYS N N 121.625 0.00 1 stop_ save_