data_26935 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for KISS-1 ; _BMRB_accession_number 26935 _BMRB_flat_file_name bmr26935.str _Entry_type original _Submission_date 2016-11-07 _Accession_date 2016-11-07 _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 Blanco 'Francisco J' . . 2 'Ibanez de Opakua' Alain . . 3 Merino Nekane . . 4 Villate Maider . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 225 "13C chemical shifts" 324 "15N chemical shifts" 103 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-04-26 original BMRB . stop_ _Original_release_date 2016-11-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The metastasis suppressor Kiss1 is an intrinsically disordered protein slightly more extended than a random coil ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28207895 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Ibanez de Opakua' Alain . . 2 Merino Nekane . . 3 Villate Maider . . 4 Cordeiro Tiago N. . 5 Ormaza Georgina . . 6 Sanchez-Carbayo Marta . . 7 Diercks Tammo . . 8 Bernado Pau . . 9 Blanco Francisco J. . stop_ _Journal_abbreviation 'PLoS ONE' _Journal_name_full 'PloS one' _Journal_volume 12 _Journal_issue 2 _Journal_ISSN 1932-6203 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e0172507 _Page_last e0172507 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name KISS-1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label KISS-1 $KISS-1 stop_ _System_molecular_weight . _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_KISS-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common KISS-1 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 120 _Mol_residue_sequence ; GEPLEKVASVGNSRPTGQQL ESLGLLAPGEQSLPCTERKP AATARLSRRGTSLSPPPESS GSPQQPGLSAPHSRQIPAPQ GAVLVQREKDLPNYNWNSFG LRFGKREAAPGNHGRSAGRG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 19 GLY 2 20 GLU 3 21 PRO 4 22 LEU 5 23 GLU 6 24 LYS 7 25 VAL 8 26 ALA 9 27 SER 10 28 VAL 11 29 GLY 12 30 ASN 13 31 SER 14 32 ARG 15 33 PRO 16 34 THR 17 35 GLY 18 36 GLN 19 37 GLN 20 38 LEU 21 39 GLU 22 40 SER 23 41 LEU 24 42 GLY 25 43 LEU 26 44 LEU 27 45 ALA 28 46 PRO 29 47 GLY 30 48 GLU 31 49 GLN 32 50 SER 33 51 LEU 34 52 PRO 35 53 CYS 36 54 THR 37 55 GLU 38 56 ARG 39 57 LYS 40 58 PRO 41 59 ALA 42 60 ALA 43 61 THR 44 62 ALA 45 63 ARG 46 64 LEU 47 65 SER 48 66 ARG 49 67 ARG 50 68 GLY 51 69 THR 52 70 SER 53 71 LEU 54 72 SER 55 73 PRO 56 74 PRO 57 75 PRO 58 76 GLU 59 77 SER 60 78 SER 61 79 GLY 62 80 SER 63 81 PRO 64 82 GLN 65 83 GLN 66 84 PRO 67 85 GLY 68 86 LEU 69 87 SER 70 88 ALA 71 89 PRO 72 90 HIS 73 91 SER 74 92 ARG 75 93 GLN 76 94 ILE 77 95 PRO 78 96 ALA 79 97 PRO 80 98 GLN 81 99 GLY 82 100 ALA 83 101 VAL 84 102 LEU 85 103 VAL 86 104 GLN 87 105 ARG 88 106 GLU 89 107 LYS 90 108 ASP 91 109 LEU 92 110 PRO 93 111 ASN 94 112 TYR 95 113 ASN 96 114 TRP 97 115 ASN 98 116 SER 99 117 PHE 100 118 GLY 101 119 LEU 102 120 ARG 103 121 PHE 104 122 GLY 105 123 LYS 106 124 ARG 107 125 GLU 108 126 ALA 109 127 ALA 110 128 PRO 111 129 GLY 112 130 ASN 113 131 HIS 114 132 GLY 115 133 ARG 116 134 SER 117 135 ALA 118 136 GLY 119 137 ARG 120 138 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 $KISS-1 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 $KISS-1 'recombinant technology' . Escherichia coli . pet11d 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 $KISS-1 112 uM '[U-99% 13C; U-99% 15N]' D2O 5 % [U-2H] H2O 95 % 'natural abundance' DTT 2 mM 'natural abundance' DSS 25 uM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_MDD_NMR _Saveframe_category software _Name MDD_NMR _Version . loop_ _Vendor _Address _Electronic_address 'V. Orekhov' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address 'T. D. Goddard and D. G. Kneller' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_MARS _Saveframe_category software _Name MARS _Version . loop_ _Vendor _Address _Electronic_address 'Markus Zweckstetter' . . 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 600 _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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HN(COCA)HA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)HA' _Sample_label $sample_1 save_ save_3D_HN(CA)HA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)HA' _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 pH 5.7 . 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 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 HN(CA)CO' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D HN(CO)CACB' '2D 1H-13C HSQC' '3D HN(COCA)HA' '3D HN(CA)HA' 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 KISS-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 21 3 PRO HA H 4.419 0.01 1 2 21 3 PRO C C 176.936 0.05 1 3 21 3 PRO CA C 63.266 0.1 1 4 21 3 PRO CB C 32.029 0.1 1 5 22 4 LEU H H 8.347 0.01 1 6 22 4 LEU HA H 4.279 0.01 1 7 22 4 LEU C C 177.619 0.05 1 8 22 4 LEU CA C 55.515 0.1 1 9 22 4 LEU CB C 42.382 0.1 1 10 22 4 LEU N N 122.363 0.05 1 11 23 5 GLU H H 8.321 0.01 1 12 23 5 GLU HA H 4.255 0.01 1 13 23 5 GLU C C 176.35 0.05 1 14 23 5 GLU CA C 56.581 0.1 1 15 23 5 GLU CB C 30.4 0.1 1 16 23 5 GLU N N 121.087 0.05 1 17 24 6 LYS H H 8.318 0.01 1 18 24 6 LYS HA H 4.314 0.01 1 19 24 6 LYS C C 176.534 0.05 1 20 24 6 LYS CA C 56.367 0.1 1 21 24 6 LYS CB C 33.013 0.1 1 22 24 6 LYS N N 122.735 0.05 1 23 25 7 VAL H H 8.095 0.01 1 24 25 7 VAL HA H 4.085 0.01 1 25 25 7 VAL C C 175.944 0.05 1 26 25 7 VAL CA C 62.25 0.1 1 27 25 7 VAL CB C 32.918 0.1 1 28 25 7 VAL N N 121.634 0.05 1 29 26 8 ALA H H 8.422 0.01 1 30 26 8 ALA HA H 4.339 0.01 1 31 26 8 ALA C C 177.71 0.05 1 32 26 8 ALA CA C 52.573 0.1 1 33 26 8 ALA CB C 19.387 0.1 1 34 26 8 ALA N N 128.084 0.05 1 35 27 9 SER H H 8.28 0.01 1 36 27 9 SER HA H 4.47 0.01 1 37 27 9 SER C C 174.754 0.05 1 38 27 9 SER CA C 58.138 0.1 1 39 27 9 SER CB C 63.879 0.1 1 40 27 9 SER N N 115.598 0.05 1 41 28 10 VAL H H 8.17 0.01 1 42 28 10 VAL HA H 4.172 0.01 1 43 28 10 VAL C C 176.796 0.05 1 44 28 10 VAL CA C 62.477 0.1 1 45 28 10 VAL CB C 32.834 0.1 1 46 28 10 VAL N N 121.534 0.05 1 47 29 11 GLY H H 8.452 0.01 1 48 29 11 GLY HA2 H 3.96 0.01 1 49 29 11 GLY HA3 H 3.96 0.01 1 50 29 11 GLY C C 173.998 0.05 1 51 29 11 GLY CA C 45.415 0.1 1 52 29 11 GLY N N 112.033 0.05 1 53 30 12 ASN H H 8.326 0.01 1 54 30 12 ASN HA H 4.764 0.01 1 55 30 12 ASN C C 175.375 0.05 1 56 30 12 ASN CA C 53.209 0.1 1 57 30 12 ASN CB C 39.11 0.1 1 58 30 12 ASN N N 118.916 0.05 1 59 31 13 SER H H 8.294 0.01 1 60 31 13 SER HA H 4.442 0.01 1 61 31 13 SER C C 174.132 0.05 1 62 31 13 SER CA C 58.44 0.1 1 63 31 13 SER CB C 63.854 0.1 1 64 31 13 SER N N 116.321 0.05 1 65 32 14 ARG H H 8.309 0.01 1 66 32 14 ARG HA H 4.652 0.01 1 67 32 14 ARG C C 174.24 0.05 1 68 32 14 ARG CA C 54.037 0.1 1 69 32 14 ARG CB C 30.338 0.1 1 70 32 14 ARG N N 123.658 0.05 1 71 33 15 PRO HA H 4.513 0.01 1 72 33 15 PRO C C 177.2 0.05 1 73 33 15 PRO CA C 63.237 0.1 1 74 33 15 PRO CB C 32.155 0.1 1 75 34 16 THR H H 8.304 0.01 1 76 34 16 THR HA H 4.338 0.01 1 77 34 16 THR C C 175.417 0.05 1 78 34 16 THR CA C 61.936 0.1 1 79 34 16 THR CB C 70.152 0.1 1 80 34 16 THR N N 114.076 0.05 1 81 35 17 GLY H H 8.476 0.01 1 82 35 17 GLY HA2 H 3.973 0.01 1 83 35 17 GLY HA3 H 3.973 0.01 1 84 35 17 GLY C C 174.456 0.05 1 85 35 17 GLY CA C 45.637 0.1 1 86 35 17 GLY N N 110.651 0.05 1 87 36 18 GLN H H 8.27 0.01 1 88 36 18 GLN HA H 4.299 0.01 1 89 36 18 GLN C C 176.297 0.05 1 90 36 18 GLN CA C 56.285 0.1 1 91 36 18 GLN CB C 29.574 0.1 1 92 36 18 GLN N N 120.171 0.05 1 93 37 19 GLN H H 8.457 0.01 1 94 37 19 GLN HA H 4.304 0.01 1 95 37 19 GLN C C 176.302 0.05 1 96 37 19 GLN CA C 56.243 0.1 1 97 37 19 GLN CB C 29.203 0.1 1 98 37 19 GLN N N 121.702 0.05 1 99 38 20 LEU H H 8.283 0.01 1 100 38 20 LEU HA H 4.278 0.01 1 101 38 20 LEU C C 177.891 0.05 1 102 38 20 LEU CA C 55.82 0.1 1 103 38 20 LEU CB C 42.317 0.1 1 104 38 20 LEU N N 123.087 0.05 1 105 39 21 GLU H H 8.48 0.01 1 106 39 21 GLU HA H 4.252 0.01 1 107 39 21 GLU C C 177.039 0.05 1 108 39 21 GLU CA C 57.29 0.1 1 109 39 21 GLU CB C 30.167 0.1 1 110 39 21 GLU N N 121.319 0.05 1 111 40 22 SER H H 8.232 0.01 1 112 40 22 SER HA H 4.417 0.01 1 113 40 22 SER C C 174.877 0.05 1 114 40 22 SER CA C 58.659 0.1 1 115 40 22 SER CB C 63.641 0.1 1 116 40 22 SER N N 116.063 0.05 1 117 41 23 LEU H H 8.148 0.01 1 118 41 23 LEU HA H 4.329 0.01 1 119 41 23 LEU C C 178.028 0.05 1 120 41 23 LEU CA C 55.669 0.1 1 121 41 23 LEU CB C 42.401 0.1 1 122 41 23 LEU N N 123.609 0.05 1 123 42 24 GLY H H 8.282 0.01 1 124 42 24 GLY HA2 H 3.912 0.01 1 125 42 24 GLY HA3 H 3.912 0.01 1 126 42 24 GLY C C 174.149 0.05 1 127 42 24 GLY CA C 45.585 0.1 1 128 42 24 GLY N N 108.78 0.05 1 129 43 25 LEU H H 7.956 0.01 1 130 43 25 LEU HA H 4.332 0.01 1 131 43 25 LEU C C 177.187 0.05 1 132 43 25 LEU CA C 55.149 0.1 1 133 43 25 LEU CB C 42.486 0.1 1 134 43 25 LEU N N 121.237 0.05 1 135 44 26 LEU H H 8.092 0.01 1 136 44 26 LEU HA H 4.359 0.01 1 137 44 26 LEU C C 176.637 0.05 1 138 44 26 LEU CA C 54.709 0.1 1 139 44 26 LEU CB C 42.615 0.1 1 140 44 26 LEU N N 122.528 0.05 1 141 45 27 ALA H H 8.322 0.01 1 142 45 27 ALA HA H 4.573 0.01 1 143 45 27 ALA C C 175.511 0.05 1 144 45 27 ALA CA C 50.443 0.1 1 145 45 27 ALA CB C 18.19 0.1 1 146 45 27 ALA N N 126.456 0.05 1 147 46 28 PRO HA H 4.378 0.01 1 148 46 28 PRO C C 177.863 0.05 1 149 46 28 PRO CA C 63.642 0.1 1 150 46 28 PRO CB C 32.075 0.1 1 151 47 29 GLY H H 8.477 0.01 1 152 47 29 GLY HA2 H 3.938 0.01 1 153 47 29 GLY HA3 H 3.938 0.01 1 154 47 29 GLY C C 174.407 0.05 1 155 47 29 GLY CA C 45.346 0.1 1 156 47 29 GLY N N 109.403 0.05 1 157 48 30 GLU H H 8.19 0.01 1 158 48 30 GLU HA H 4.287 0.01 1 159 48 30 GLU C C 176.706 0.05 1 160 48 30 GLU CA C 56.71 0.1 1 161 48 30 GLU CB C 30.491 0.1 1 162 48 30 GLU N N 120.655 0.05 1 163 49 31 GLN H H 8.44 0.01 1 164 49 31 GLN HA H 4.36 0.01 1 165 49 31 GLN C C 175.887 0.05 1 166 49 31 GLN CA C 55.873 0.1 1 167 49 31 GLN CB C 29.66 0.1 1 168 49 31 GLN N N 120.859 0.05 1 169 50 32 SER H H 8.312 0.01 1 170 50 32 SER HA H 4.444 0.01 1 171 50 32 SER C C 174.116 0.05 1 172 50 32 SER CA C 58.206 0.1 1 173 50 32 SER CB C 63.82 0.1 1 174 50 32 SER N N 117.001 0.05 1 175 51 33 LEU H H 8.226 0.01 1 176 51 33 LEU HA H 4.635 0.01 1 177 51 33 LEU C C 175.349 0.05 1 178 51 33 LEU CA C 53.189 0.1 1 179 51 33 LEU CB C 41.97 0.1 1 180 51 33 LEU N N 125.166 0.05 1 181 52 34 PRO HA H 4.443 0.01 1 182 52 34 PRO C C 177.002 0.05 1 183 52 34 PRO CA C 63.242 0.1 1 184 52 34 PRO CB C 32.135 0.1 1 185 53 35 CYS H H 8.524 0.01 1 186 53 35 CYS HA H 4.52 0.01 1 187 53 35 CYS C C 175.143 0.05 1 188 53 35 CYS CA C 58.771 0.1 1 189 53 35 CYS CB C 27.887 0.1 1 190 53 35 CYS N N 119.605 0.05 1 191 54 36 THR H H 8.204 0.01 1 192 54 36 THR HA H 4.312 0.01 1 193 54 36 THR C C 174.554 0.05 1 194 54 36 THR CA C 62.293 0.1 1 195 54 36 THR CB C 69.622 0.1 1 196 54 36 THR N N 116.27 0.05 1 197 55 37 GLU H H 8.298 0.01 1 198 55 37 GLU HA H 4.292 0.01 1 199 55 37 GLU C C 176.151 0.05 1 200 55 37 GLU CA C 56.543 0.1 1 201 55 37 GLU CB C 30.624 0.1 1 202 55 37 GLU N N 123.169 0.05 1 203 56 38 ARG H H 8.317 0.01 1 204 56 38 ARG HA H 4.315 0.01 1 205 56 38 ARG C C 175.986 0.05 1 206 56 38 ARG CA C 55.976 0.1 1 207 56 38 ARG CB C 30.821 0.1 1 208 56 38 ARG N N 122.786 0.05 1 209 57 39 LYS H H 8.388 0.01 1 210 57 39 LYS HA H 4.602 0.01 1 211 57 39 LYS C C 174.482 0.05 1 212 57 39 LYS CA C 54.23 0.1 1 213 57 39 LYS CB C 32.512 0.1 1 214 57 39 LYS N N 124.271 0.05 1 215 58 40 PRO HA H 4.39 0.01 1 216 58 40 PRO C C 176.767 0.05 1 217 58 40 PRO CA C 63.135 0.1 1 218 58 40 PRO CB C 32.148 0.1 1 219 59 41 ALA H H 8.412 0.01 1 220 59 41 ALA HA H 4.269 0.01 1 221 59 41 ALA C C 177.898 0.05 1 222 59 41 ALA CA C 52.534 0.1 1 223 59 41 ALA CB C 19.3 0.1 1 224 59 41 ALA N N 124.498 0.05 1 225 60 42 ALA H H 8.366 0.01 1 226 60 42 ALA HA H 4.328 0.01 1 227 60 42 ALA C C 178.189 0.05 1 228 60 42 ALA CA C 52.812 0.1 1 229 60 42 ALA CB C 19.253 0.1 1 230 60 42 ALA N N 123.424 0.05 1 231 61 43 THR H H 7.992 0.01 1 232 61 43 THR HA H 4.26 0.01 1 233 61 43 THR C C 174.624 0.05 1 234 61 43 THR CA C 61.968 0.1 1 235 61 43 THR CB C 69.792 0.1 1 236 61 43 THR N N 112.687 0.05 1 237 62 44 ALA H H 8.227 0.01 1 238 62 44 ALA HA H 4.303 0.01 1 239 62 44 ALA C C 177.795 0.05 1 240 62 44 ALA CA C 52.847 0.1 1 241 62 44 ALA CB C 19.263 0.1 1 242 62 44 ALA N N 126.455 0.05 1 243 63 45 ARG H H 8.252 0.01 1 244 63 45 ARG HA H 4.291 0.01 1 245 63 45 ARG C C 176.412 0.05 1 246 63 45 ARG CA C 56.368 0.1 1 247 63 45 ARG CB C 30.702 0.1 1 248 63 45 ARG N N 120.203 0.05 1 249 64 46 LEU H H 8.192 0.01 1 250 64 46 LEU HA H 4.375 0.01 1 251 64 46 LEU C C 177.428 0.05 1 252 64 46 LEU CA C 55.232 0.1 1 253 64 46 LEU CB C 42.52 0.1 1 254 64 46 LEU N N 123.049 0.05 1 255 65 47 SER H H 8.279 0.01 1 256 65 47 SER HA H 4.423 0.01 1 257 65 47 SER C C 174.457 0.05 1 258 65 47 SER CA C 58.393 0.1 1 259 65 47 SER CB C 63.871 0.1 1 260 65 47 SER N N 116.769 0.05 1 261 66 48 ARG H H 8.427 0.01 1 262 66 48 ARG C C 176.267 0.05 1 263 66 48 ARG CA C 56.033 0.1 1 264 66 48 ARG CB C 30.822 0.1 1 265 66 48 ARG N N 122.863 0.05 1 266 67 49 ARG H H 8.385 0.01 1 267 67 49 ARG HA H 4.349 0.01 1 268 67 49 ARG C C 176.835 0.05 1 269 67 49 ARG CA C 56.335 0.1 1 270 67 49 ARG CB C 30.912 0.1 1 271 67 49 ARG N N 122.38 0.05 1 272 68 50 GLY H H 8.475 0.01 1 273 68 50 GLY HA2 H 4.017 0.01 1 274 68 50 GLY HA3 H 4.017 0.01 1 275 68 50 GLY C C 174.305 0.05 1 276 68 50 GLY CA C 45.386 0.1 1 277 68 50 GLY N N 110.42 0.05 1 278 69 51 THR H H 8.083 0.01 1 279 69 51 THR HA H 4.406 0.01 1 280 69 51 THR C C 174.739 0.05 1 281 69 51 THR CA C 61.667 0.1 1 282 69 51 THR CB C 69.964 0.1 1 283 69 51 THR N N 113.339 0.05 1 284 70 52 SER H H 8.372 0.01 1 285 70 52 SER HA H 4.48 0.01 1 286 70 52 SER C C 174.392 0.05 1 287 70 52 SER CA C 58.434 0.1 1 288 70 52 SER CB C 63.885 0.1 1 289 70 52 SER N N 118.15 0.05 1 290 71 53 LEU H H 8.333 0.01 1 291 71 53 LEU HA H 4.403 0.01 1 292 71 53 LEU C C 177.226 0.05 1 293 71 53 LEU CA C 55.147 0.1 1 294 71 53 LEU CB C 42.493 0.1 1 295 71 53 LEU N N 124.242 0.05 1 296 72 54 SER H H 8.264 0.01 1 297 72 54 SER HA H 4.735 0.01 1 298 72 54 SER CA C 56.476 0.1 1 299 72 54 SER CB C 63.232 0.1 1 300 72 54 SER N N 118.095 0.05 1 301 75 57 PRO HA H 4.404 0.01 1 302 75 57 PRO C C 177.254 0.05 1 303 75 57 PRO CA C 63.175 0.1 1 304 75 57 PRO CB C 32.075 0.1 1 305 76 58 GLU H H 8.637 0.01 1 306 76 58 GLU HA H 4.267 0.01 1 307 76 58 GLU C C 176.843 0.05 1 308 76 58 GLU CA C 56.919 0.1 1 309 76 58 GLU CB C 30.134 0.1 1 310 76 58 GLU N N 120.894 0.05 1 311 77 59 SER H H 8.363 0.01 1 312 77 59 SER HA H 4.495 0.01 1 313 77 59 SER C C 174.815 0.05 1 314 77 59 SER CA C 58.281 0.1 1 315 77 59 SER CB C 63.942 0.1 1 316 77 59 SER N N 116.72 0.05 1 317 78 60 SER H H 8.366 0.01 1 318 78 60 SER HA H 4.474 0.01 1 319 78 60 SER C C 175.03 0.05 1 320 78 60 SER CA C 58.635 0.1 1 321 78 60 SER CB C 63.904 0.1 1 322 78 60 SER N N 117.89 0.05 1 323 79 61 GLY H H 8.387 0.01 1 324 79 61 GLY HA2 H 3.992 0.01 1 325 79 61 GLY HA3 H 3.992 0.01 1 326 79 61 GLY C C 173.867 0.05 1 327 79 61 GLY CA C 45.202 0.1 1 328 79 61 GLY N N 110.641 0.05 1 329 80 62 SER H H 8.183 0.01 1 330 80 62 SER HA H 4.77 0.01 1 331 80 62 SER CA C 56.479 0.1 1 332 80 62 SER CB C 63.415 0.1 1 333 80 62 SER N N 116.971 0.05 1 334 81 63 PRO HA H 4.433 0.01 1 335 81 63 PRO C C 177.002 0.05 1 336 81 63 PRO CA C 63.4 0.1 1 337 81 63 PRO CB C 32.108 0.1 1 338 82 64 GLN H H 8.435 0.01 1 339 82 64 GLN HA H 4.285 0.01 1 340 82 64 GLN C C 175.851 0.05 1 341 82 64 GLN CA C 55.825 0.1 1 342 82 64 GLN CB C 29.621 0.1 1 343 82 64 GLN N N 120.402 0.05 1 344 83 65 GLN H H 8.374 0.01 1 345 83 65 GLN HA H 4.62 0.01 1 346 83 65 GLN C C 174.013 0.05 1 347 83 65 GLN CA C 53.702 0.1 1 348 83 65 GLN CB C 29.114 0.1 1 349 83 65 GLN N N 122.614 0.05 1 350 84 66 PRO HA H 4.412 0.01 1 351 84 66 PRO C C 177.581 0.05 1 352 84 66 PRO CA C 63.459 0.1 1 353 84 66 PRO CB C 32.075 0.1 1 354 85 67 GLY H H 8.478 0.01 1 355 85 67 GLY HA2 H 3.94 0.01 1 356 85 67 GLY HA3 H 3.94 0.01 1 357 85 67 GLY C C 174.253 0.05 1 358 85 67 GLY CA C 45.397 0.1 1 359 85 67 GLY N N 109.004 0.05 1 360 86 68 LEU H H 8.039 0.01 1 361 86 68 LEU HA H 4.388 0.01 1 362 86 68 LEU C C 177.504 0.05 1 363 86 68 LEU CA C 55.23 0.1 1 364 86 68 LEU CB C 42.578 0.1 1 365 86 68 LEU N N 121.61 0.05 1 366 87 69 SER H H 8.276 0.01 1 367 87 69 SER HA H 4.437 0.01 1 368 87 69 SER C C 173.8 0.05 1 369 87 69 SER CA C 58.144 0.1 1 370 87 69 SER CB C 63.938 0.1 1 371 87 69 SER N N 116.647 0.05 1 372 88 70 ALA H H 8.234 0.01 1 373 88 70 ALA HA H 4.587 0.01 1 374 88 70 ALA C C 175.583 0.05 1 375 88 70 ALA CA C 50.709 0.1 1 376 88 70 ALA CB C 18.295 0.1 1 377 88 70 ALA N N 126.932 0.05 1 378 89 71 PRO C C 176.977 0.05 9 379 89 71 PRO CA C 63.238 0.1 9 380 90 72 HIS H H 8.394 0.01 9 381 90 72 HIS N N 118.629 0.05 9 382 91 73 SER H H 8.204 0.01 9 383 91 73 SER C C 174.423 0.05 1 384 91 73 SER CA C 58.392 0.1 1 385 91 73 SER CB C 63.856 0.1 1 386 91 73 SER N N 116.685 0.05 9 387 92 74 ARG H H 8.432 0.01 1 388 92 74 ARG HA H 4.344 0.01 1 389 92 74 ARG C C 176.071 0.05 1 390 92 74 ARG CA C 56.183 0.1 1 391 92 74 ARG CB C 30.881 0.1 1 392 92 74 ARG N N 122.89 0.05 1 393 93 75 GLN H H 8.384 0.01 1 394 93 75 GLN HA H 4.332 0.01 1 395 93 75 GLN C C 175.605 0.05 1 396 93 75 GLN CA C 55.706 0.1 1 397 93 75 GLN CB C 29.532 0.1 1 398 93 75 GLN N N 121.997 0.05 1 399 94 76 ILE H H 8.263 0.01 1 400 94 76 ILE HA H 4.449 0.01 1 401 94 76 ILE C C 174.473 0.05 1 402 94 76 ILE CA C 58.641 0.1 1 403 94 76 ILE CB C 38.692 0.1 1 404 94 76 ILE N N 124.484 0.05 1 405 95 77 PRO HA H 4.383 0.01 1 406 95 77 PRO C C 176.155 0.05 1 407 95 77 PRO CA C 63.008 0.1 1 408 95 77 PRO CB C 32.13 0.1 1 409 96 78 ALA H H 8.341 0.01 1 410 96 78 ALA HA H 4.566 0.01 1 411 96 78 ALA C C 175.738 0.05 1 412 96 78 ALA CA C 50.445 0.1 1 413 96 78 ALA CB C 18.13 0.1 1 414 96 78 ALA N N 125.677 0.05 1 415 97 79 PRO HA H 4.398 0.01 1 416 97 79 PRO C C 177.105 0.05 1 417 97 79 PRO CA C 63.149 0.1 1 418 97 79 PRO CB C 32.021 0.1 1 419 98 80 GLN H H 8.502 0.01 1 420 98 80 GLN HA H 4.298 0.01 1 421 98 80 GLN C C 176.629 0.05 1 422 98 80 GLN CA C 56.092 0.1 1 423 98 80 GLN CB C 29.614 0.1 1 424 98 80 GLN N N 120.65 0.05 1 425 99 81 GLY H H 8.411 0.01 1 426 99 81 GLY HA2 H 3.928 0.01 1 427 99 81 GLY HA3 H 3.928 0.01 1 428 99 81 GLY C C 173.759 0.05 1 429 99 81 GLY CA C 45.246 0.1 1 430 99 81 GLY N N 110.346 0.05 1 431 100 82 ALA H H 8.118 0.01 1 432 100 82 ALA HA H 4.322 0.01 1 433 100 82 ALA C C 177.725 0.05 1 434 100 82 ALA CA C 52.534 0.1 1 435 100 82 ALA CB C 19.449 0.1 1 436 100 82 ALA N N 123.824 0.05 1 437 101 83 VAL H H 8.092 0.01 1 438 101 83 VAL HA H 4.054 0.01 1 439 101 83 VAL C C 176.061 0.05 1 440 101 83 VAL CA C 62.406 0.1 1 441 101 83 VAL CB C 32.775 0.1 1 442 101 83 VAL N N 119.729 0.05 1 443 102 84 LEU H H 8.293 0.01 1 444 102 84 LEU HA H 4.382 0.01 1 445 102 84 LEU C C 177.054 0.05 1 446 102 84 LEU CA C 55.119 0.1 1 447 102 84 LEU CB C 42.429 0.1 1 448 102 84 LEU N N 126.517 0.05 1 449 103 85 VAL H H 8.106 0.01 1 450 103 85 VAL HA H 4.067 0.01 1 451 103 85 VAL C C 175.982 0.05 1 452 103 85 VAL CA C 62.33 0.1 1 453 103 85 VAL CB C 32.861 0.1 1 454 103 85 VAL N N 122.067 0.05 1 455 104 86 GLN H H 8.46 0.01 1 456 104 86 GLN HA H 4.321 0.01 1 457 104 86 GLN C C 175.814 0.05 1 458 104 86 GLN CA C 55.874 0.1 1 459 104 86 GLN CB C 29.563 0.1 1 460 104 86 GLN N N 124.745 0.05 1 461 105 87 ARG H H 8.433 0.01 1 462 105 87 ARG HA H 4.309 0.01 1 463 105 87 ARG C C 176.538 0.05 1 464 105 87 ARG CA C 56.239 0.1 1 465 105 87 ARG CB C 31.057 0.1 1 466 105 87 ARG N N 122.947 0.05 1 467 106 88 GLU H H 8.551 0.01 1 468 106 88 GLU HA H 4.184 0.01 1 469 106 88 GLU C C 176.769 0.05 1 470 106 88 GLU CA C 57.29 0.1 1 471 106 88 GLU CB C 30.079 0.1 1 472 106 88 GLU N N 122.116 0.05 1 473 107 89 LYS H H 8.207 0.01 1 474 107 89 LYS HA H 4.146 0.01 1 475 107 89 LYS C C 176.193 0.05 1 476 107 89 LYS CA C 56.669 0.1 1 477 107 89 LYS CB C 33.015 0.1 1 478 107 89 LYS N N 120.423 0.05 1 479 108 90 ASP H H 8.169 0.01 1 480 108 90 ASP HA H 4.59 0.01 1 481 108 90 ASP C C 175.808 0.05 1 482 108 90 ASP CA C 54.398 0.1 1 483 108 90 ASP CB C 41.246 0.1 1 484 108 90 ASP N N 120.302 0.05 1 485 109 91 LEU H H 7.976 0.01 1 486 109 91 LEU HA H 4.569 0.01 1 487 109 91 LEU C C 175.369 0.05 1 488 109 91 LEU CA C 53.267 0.1 1 489 109 91 LEU CB C 41.871 0.1 1 490 109 91 LEU N N 123.078 0.05 1 491 110 92 PRO HA H 4.311 0.01 1 492 110 92 PRO C C 176.504 0.05 1 493 110 92 PRO CA C 63.349 0.1 1 494 110 92 PRO CB C 31.94 0.1 1 495 111 93 ASN H H 8.286 0.01 1 496 111 93 ASN HA H 4.561 0.01 1 497 111 93 ASN C C 174.989 0.05 1 498 111 93 ASN CA C 53.069 0.1 1 499 111 93 ASN CB C 38.686 0.1 1 500 111 93 ASN N N 117.615 0.05 1 501 112 94 TYR H H 7.961 0.01 1 502 112 94 TYR HA H 4.405 0.01 1 503 112 94 TYR C C 175.518 0.05 1 504 112 94 TYR CA C 58.109 0.1 1 505 112 94 TYR CB C 38.703 0.1 1 506 112 94 TYR N N 120.808 0.05 1 507 113 95 ASN H H 8.203 0.01 1 508 113 95 ASN HA H 4.63 0.01 1 509 113 95 ASN C C 175.119 0.05 1 510 113 95 ASN CA C 53.068 0.1 1 511 113 95 ASN CB C 38.684 0.1 1 512 113 95 ASN N N 120.208 0.05 1 513 114 96 TRP H H 7.985 0.01 1 514 114 96 TRP HA H 4.521 0.01 1 515 114 96 TRP C C 176.326 0.05 1 516 114 96 TRP CA C 57.948 0.1 1 517 114 96 TRP CB C 29.42 0.1 1 518 114 96 TRP N N 121.847 0.05 1 519 115 97 ASN H H 8.119 0.01 1 520 115 97 ASN HA H 4.562 0.01 1 521 115 97 ASN C C 175.503 0.05 1 522 115 97 ASN CA C 53.427 0.1 1 523 115 97 ASN CB C 38.661 0.1 1 524 115 97 ASN N N 119.239 0.05 1 525 116 98 SER H H 7.932 0.01 1 526 116 98 SER HA H 4.223 0.01 1 527 116 98 SER C C 174.616 0.05 1 528 116 98 SER CA C 58.989 0.1 1 529 116 98 SER CB C 63.526 0.1 1 530 116 98 SER N N 115.355 0.05 1 531 117 99 PHE H H 8.079 0.01 1 532 117 99 PHE HA H 4.524 0.01 1 533 117 99 PHE C C 176.491 0.05 1 534 117 99 PHE CA C 58.513 0.1 1 535 117 99 PHE CB C 39.349 0.1 1 536 117 99 PHE N N 121.378 0.05 1 537 118 100 GLY H H 8.197 0.01 1 538 118 100 GLY HA2 H 3.842 0.01 1 539 118 100 GLY HA3 H 3.842 0.01 1 540 118 100 GLY C C 174.249 0.05 1 541 118 100 GLY CA C 45.605 0.1 1 542 118 100 GLY N N 109.289 0.05 1 543 119 101 LEU H H 7.903 0.01 1 544 119 101 LEU HA H 4.289 0.01 1 545 119 101 LEU C C 177.55 0.05 1 546 119 101 LEU CA C 55.36 0.1 1 547 119 101 LEU CB C 42.405 0.1 1 548 119 101 LEU N N 121.287 0.05 1 549 120 102 ARG H H 8.156 0.01 1 550 120 102 ARG HA H 4.188 0.01 1 551 120 102 ARG C C 176.094 0.05 1 552 120 102 ARG CA C 56.359 0.1 1 553 120 102 ARG CB C 30.69 0.1 1 554 120 102 ARG N N 120.815 0.05 1 555 121 103 PHE H H 8.148 0.01 1 556 121 103 PHE HA H 4.6 0.01 1 557 121 103 PHE C C 176.208 0.05 1 558 121 103 PHE CA C 57.711 0.1 1 559 121 103 PHE CB C 39.494 0.1 1 560 121 103 PHE N N 120.195 0.05 1 561 122 104 GLY H H 8.234 0.01 1 562 122 104 GLY HA2 H 3.905 0.01 1 563 122 104 GLY HA3 H 3.905 0.01 1 564 122 104 GLY C C 173.765 0.05 1 565 122 104 GLY CA C 45.289 0.1 1 566 122 104 GLY N N 109.793 0.05 1 567 123 105 LYS H H 8.115 0.01 1 568 123 105 LYS HA H 4.32 0.01 1 569 123 105 LYS C C 176.52 0.05 1 570 123 105 LYS CA C 56.16 0.1 1 571 123 105 LYS CB C 33.352 0.1 1 572 123 105 LYS N N 120.887 0.05 1 573 124 106 ARG H H 8.427 0.01 1 574 124 106 ARG HA H 4.328 0.01 1 575 124 106 ARG C C 176.223 0.05 1 576 124 106 ARG CA C 56.175 0.1 1 577 124 106 ARG CB C 30.883 0.1 1 578 124 106 ARG N N 122.907 0.05 1 579 125 107 GLU H H 8.472 0.01 1 580 125 107 GLU HA H 4.264 0.01 1 581 125 107 GLU C C 175.923 0.05 1 582 125 107 GLU CA C 56.348 0.1 1 583 125 107 GLU CB C 30.596 0.1 1 584 125 107 GLU N N 122.654 0.05 1 585 126 108 ALA H H 8.332 0.01 1 586 126 108 ALA HA H 4.277 0.01 1 587 126 108 ALA C C 176.988 0.05 1 588 126 108 ALA CA C 52.213 0.1 1 589 126 108 ALA CB C 19.47 0.1 1 590 126 108 ALA N N 125.411 0.05 1 591 127 109 ALA H H 8.256 0.01 1 592 127 109 ALA HA H 4.547 0.01 1 593 127 109 ALA C C 175.593 0.05 1 594 127 109 ALA CA C 50.453 0.1 1 595 127 109 ALA CB C 18.235 0.1 1 596 127 109 ALA N N 124.664 0.05 1 597 128 110 PRO HA H 4.397 0.01 1 598 128 110 PRO C C 177.671 0.05 1 599 128 110 PRO CA C 63.419 0.1 1 600 128 110 PRO CB C 32.128 0.1 1 601 129 111 GLY H H 8.422 0.01 1 602 129 111 GLY HA2 H 3.912 0.01 1 603 129 111 GLY HA3 H 3.912 0.01 1 604 129 111 GLY C C 173.954 0.05 1 605 129 111 GLY CA C 45.267 0.1 1 606 129 111 GLY N N 108.785 0.05 1 607 130 112 ASN H H 8.265 0.01 1 608 130 112 ASN C C 175.166 0.05 9 609 130 112 ASN CA C 53.23 0.1 9 610 130 112 ASN N N 118.407 0.05 1 611 131 113 HIS H H 8.187 0.01 9 612 131 113 HIS N N 121.01 0.05 9 613 132 114 GLY H H 8.398 0.01 1 614 132 114 GLY C C 174.285 0.05 1 615 132 114 GLY CA C 45.458 0.1 1 616 132 114 GLY N N 109.535 0.05 1 617 133 115 ARG H H 8.26 0.01 1 618 133 115 ARG HA H 4.38 0.01 1 619 133 115 ARG C C 176.623 0.05 1 620 133 115 ARG CA C 56.163 0.1 1 621 133 115 ARG CB C 30.927 0.1 1 622 133 115 ARG N N 120.821 0.05 1 623 134 116 SER H H 8.398 0.01 1 624 134 116 SER HA H 4.439 0.01 1 625 134 116 SER C C 174.352 0.05 1 626 134 116 SER CA C 58.415 0.1 1 627 134 116 SER CB C 63.87 0.1 1 628 134 116 SER N N 117.226 0.05 1 629 135 117 ALA H H 8.379 0.01 1 630 135 117 ALA HA H 4.338 0.01 1 631 135 117 ALA C C 178.164 0.05 1 632 135 117 ALA CA C 52.747 0.1 1 633 135 117 ALA CB C 19.301 0.1 1 634 135 117 ALA N N 125.977 0.05 1 635 136 118 GLY H H 8.345 0.01 1 636 136 118 GLY HA2 H 3.949 0.01 1 637 136 118 GLY HA3 H 3.949 0.01 1 638 136 118 GLY C C 174.105 0.05 1 639 136 118 GLY CA C 45.389 0.1 1 640 136 118 GLY N N 108.154 0.05 1 641 137 119 ARG H H 8.181 0.01 1 642 137 119 ARG HA H 4.393 0.01 1 643 137 119 ARG C C 175.879 0.05 1 644 137 119 ARG CA C 55.941 0.1 1 645 137 119 ARG CB C 31.053 0.1 1 646 137 119 ARG N N 120.667 0.05 1 647 138 120 GLY H H 8.091 0.01 1 648 138 120 GLY HA2 H 3.75 0.01 1 649 138 120 GLY HA3 H 3.75 0.01 1 650 138 120 GLY C C 179.045 0.05 1 651 138 120 GLY CA C 46.198 0.1 1 652 138 120 GLY N N 116.32 0.05 1 stop_ save_