data_27778 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone chemical shift assignments of human kappa-casein fragment 24 134 at pH 3.9 ; _BMRB_accession_number 27778 _BMRB_flat_file_name bmr27778.str _Entry_type original _Submission_date 2019-02-08 _Accession_date 2019-02-08 _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 Shernyukov Andrey V. . 2 Ovcherenko Sergey S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 198 "13C chemical shifts" 354 "15N chemical shifts" 99 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-08-15 original BMRB . stop_ _Original_release_date 2019-02-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural and Aggregation Features of a Human k-Casein Fragment with Antitumor and Cell-Penetrating Properties ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31408975 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chinak Olga A. . 2 Shernyukov Andrey V. . 3 Ovcherenko Sergey S. . 4 Sviridov Evgeniy A. . 5 Golyshev Victor M. . 6 Fomin Alexander S. . 7 Pyshnaya Inna A. . 8 Kuligina Elena V. . 9 Richter Vladimir A. . 10 Bagryanskaya Elena G. . stop_ _Journal_abbreviation Molecules _Journal_name_full 'Molecules (Basel, Switzerland)' _Journal_volume 24 _Journal_issue 16 _Journal_ISSN 1420-3049 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first E2919 _Page_last E2919 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RL2 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label RL2 $RL2 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_RL2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RL2 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 121 _Mol_residue_sequence ; MNQKQPACHENDERPFYQKT APYVPMYYVPNSYPYYGTNL YQRRPAIAINNPYVPRTYYA NPAVVRPHAQIPQRQYLPNS HPPTVVRRPNLHPSFIAIPP KKIQDKIIIPTIGGSHHHHH H ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASN 3 GLN 4 LYS 5 GLN 6 PRO 7 ALA 8 CYS 9 HIS 10 GLU 11 ASN 12 ASP 13 GLU 14 ARG 15 PRO 16 PHE 17 TYR 18 GLN 19 LYS 20 THR 21 ALA 22 PRO 23 TYR 24 VAL 25 PRO 26 MET 27 TYR 28 TYR 29 VAL 30 PRO 31 ASN 32 SER 33 TYR 34 PRO 35 TYR 36 TYR 37 GLY 38 THR 39 ASN 40 LEU 41 TYR 42 GLN 43 ARG 44 ARG 45 PRO 46 ALA 47 ILE 48 ALA 49 ILE 50 ASN 51 ASN 52 PRO 53 TYR 54 VAL 55 PRO 56 ARG 57 THR 58 TYR 59 TYR 60 ALA 61 ASN 62 PRO 63 ALA 64 VAL 65 VAL 66 ARG 67 PRO 68 HIS 69 ALA 70 GLN 71 ILE 72 PRO 73 GLN 74 ARG 75 GLN 76 TYR 77 LEU 78 PRO 79 ASN 80 SER 81 HIS 82 PRO 83 PRO 84 THR 85 VAL 86 VAL 87 ARG 88 ARG 89 PRO 90 ASN 91 LEU 92 HIS 93 PRO 94 SER 95 PHE 96 ILE 97 ALA 98 ILE 99 PRO 100 PRO 101 LYS 102 LYS 103 ILE 104 GLN 105 ASP 106 LYS 107 ILE 108 ILE 109 ILE 110 PRO 111 THR 112 ILE 113 GLY 114 GLY 115 SER 116 HIS 117 HIS 118 HIS 119 HIS 120 HIS 121 HIS 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 $RL2 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 $RL2 'recombinant technology' . Escherichia coli . pGSDI/RL2 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $RL2 1 mM . . '[U-98% 13C; U-98% 15N]' TCEP 10 mM . . 'natural abundance' 'sodium acetate' 20 mM . . 'natural abundance' DSS 75 uM 50 100 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CCPNMR _Saveframe_category software _Name CCPNMR _Version 2.4.2 loop_ _Vendor _Address _Electronic_address CCPN . . 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_CBCANH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _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_1H-15N_TOCSY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY-HSQC' _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' 20 . mM pH 3.9 . pH pressure 1 . atm temperature 293.2 . 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 HN(CA)CO' '3D CBCANH' '3D CBCA(CO)NH' '3D 1H-15N TOCSY-HSQC' 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 RL2 _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 C C 172.086 0.000 1 2 1 1 MET CA C 55.071 0.000 1 3 1 1 MET CB C 32.703 0.000 1 4 2 2 ASN H H 8.985 0.000 1 5 2 2 ASN HA H 4.786 0.000 1 6 2 2 ASN C C 174.752 0.003 1 7 2 2 ASN CA C 53.384 0.001 1 8 2 2 ASN CB C 38.779 0.019 1 9 2 2 ASN N N 122.405 0.012 1 10 3 3 GLN H H 8.635 0.000 1 11 3 3 GLN HA H 4.341 0.000 1 12 3 3 GLN C C 175.812 0.005 1 13 3 3 GLN CA C 55.954 0.008 1 14 3 3 GLN CB C 29.567 0.003 1 15 3 3 GLN N N 121.767 0.010 1 16 4 4 LYS H H 8.496 0.002 1 17 4 4 LYS HA H 4.305 0.000 1 18 4 4 LYS C C 176.412 0.001 1 19 4 4 LYS CA C 56.450 0.000 1 20 4 4 LYS CB C 32.902 0.001 1 21 4 4 LYS N N 123.170 0.006 1 22 5 5 GLN H H 8.492 0.002 1 23 5 5 GLN HA H 4.634 0.000 1 24 5 5 GLN C C 173.969 0.000 1 25 5 5 GLN CA C 53.682 0.000 1 26 5 5 GLN CB C 28.783 0.000 1 27 5 5 GLN N N 123.064 0.019 1 28 6 6 PRO C C 176.585 0.000 1 29 6 6 PRO CA C 63.101 0.000 1 30 6 6 PRO CB C 32.106 0.000 1 31 7 7 ALA H H 8.496 0.001 1 32 7 7 ALA HA H 4.308 0.000 1 33 7 7 ALA C C 177.649 0.009 1 34 7 7 ALA CA C 52.606 0.001 1 35 7 7 ALA CB C 19.151 0.002 1 36 7 7 ALA N N 124.432 0.004 1 37 8 8 CYS H H 8.374 0.000 1 38 8 8 CYS HA H 4.466 0.000 1 39 8 8 CYS C C 174.467 0.008 1 40 8 8 CYS CA C 58.348 0.011 1 41 8 8 CYS CB C 28.002 0.019 1 42 8 8 CYS N N 118.498 0.003 1 43 9 9 HIS H H 8.731 0.000 1 44 9 9 HIS HA H 4.744 0.000 1 45 9 9 HIS C C 174.349 0.012 1 46 9 9 HIS CA C 55.409 0.001 1 47 9 9 HIS CB C 28.810 0.015 1 48 9 9 HIS N N 121.384 0.007 1 49 10 10 GLU H H 8.479 0.001 1 50 10 10 GLU HA H 4.336 0.000 1 51 10 10 GLU C C 175.853 0.001 1 52 10 10 GLU CA C 56.365 0.003 1 53 10 10 GLU CB C 29.121 0.000 1 54 10 10 GLU N N 122.047 0.001 1 55 11 11 ASN H H 8.649 0.000 1 56 11 11 ASN HA H 4.709 0.000 1 57 11 11 ASN C C 174.998 0.001 1 58 11 11 ASN CA C 53.435 0.000 1 59 11 11 ASN CB C 38.725 0.003 1 60 11 11 ASN N N 119.884 0.006 1 61 12 12 ASP H H 8.381 0.001 1 62 12 12 ASP HA H 4.646 0.000 1 63 12 12 ASP C C 175.638 0.002 1 64 12 12 ASP CA C 53.773 0.011 1 65 12 12 ASP CB C 39.705 0.005 1 66 12 12 ASP N N 120.253 0.004 1 67 13 13 GLU H H 8.327 0.001 1 68 13 13 GLU HA H 4.358 0.000 1 69 13 13 GLU C C 175.919 0.003 1 70 13 13 GLU CA C 56.011 0.045 1 71 13 13 GLU CB C 28.850 0.008 1 72 13 13 GLU N N 120.461 0.004 1 73 14 14 ARG H H 8.284 0.000 1 74 14 14 ARG HA H 4.441 0.000 1 75 14 14 ARG C C 174.163 0.000 1 76 14 14 ARG CA C 54.256 0.000 1 77 14 14 ARG CB C 30.052 0.000 1 78 14 14 ARG N N 122.821 0.004 1 79 15 15 PRO C C 176.588 0.000 1 80 15 15 PRO CA C 63.206 0.000 1 81 15 15 PRO CB C 31.845 0.000 1 82 16 16 PHE H H 8.269 0.001 1 83 16 16 PHE HA H 4.506 0.000 1 84 16 16 PHE C C 175.332 0.004 1 85 16 16 PHE CA C 58.022 0.006 1 86 16 16 PHE CB C 39.480 0.015 1 87 16 16 PHE N N 120.017 0.006 1 88 17 17 TYR H H 7.915 0.001 1 89 17 17 TYR HA H 4.492 0.000 1 90 17 17 TYR C C 175.091 0.017 1 91 17 17 TYR CA C 57.738 0.003 1 92 17 17 TYR CB C 38.952 0.013 1 93 17 17 TYR N N 121.649 0.007 1 94 18 18 GLN H H 8.130 0.000 1 95 18 18 GLN HA H 4.239 0.000 1 96 18 18 GLN C C 175.392 0.004 1 97 18 18 GLN CA C 55.540 0.044 1 98 18 18 GLN CB C 29.788 0.005 1 99 18 18 GLN N N 122.590 0.000 1 100 19 19 LYS H H 8.354 0.001 1 101 19 19 LYS HA H 4.280 0.000 1 102 19 19 LYS C C 176.665 0.002 1 103 19 19 LYS CA C 56.757 0.025 1 104 19 19 LYS CB C 33.009 0.061 1 105 19 19 LYS N N 123.202 0.004 1 106 20 20 THR H H 8.111 0.000 1 107 20 20 THR HA H 4.319 0.000 1 108 20 20 THR C C 173.821 0.000 1 109 20 20 THR CA C 61.585 0.008 1 110 20 20 THR CB C 69.936 0.001 1 111 20 20 THR N N 115.140 0.008 1 112 21 21 ALA H H 8.340 0.000 1 113 21 21 ALA HA H 4.582 0.000 1 114 21 21 ALA C C 175.363 0.000 1 115 21 21 ALA CA C 50.616 0.000 1 116 21 21 ALA CB C 18.281 0.000 1 117 21 21 ALA N N 127.892 0.009 1 118 22 22 PRO C C 176.312 0.000 1 119 22 22 PRO CA C 63.114 0.000 1 120 22 22 PRO CB C 31.934 0.000 1 121 23 23 TYR H H 8.237 0.001 1 122 23 23 TYR HA H 4.517 0.000 1 123 23 23 TYR C C 175.034 0.013 1 124 23 23 TYR CA C 57.905 0.029 1 125 23 23 TYR CB C 38.715 0.012 1 126 23 23 TYR N N 120.785 0.012 1 127 24 24 VAL H H 7.904 0.001 1 128 24 24 VAL HA H 4.271 0.000 1 129 24 24 VAL C C 173.324 0.000 1 130 24 24 VAL CA C 59.243 0.000 1 131 24 24 VAL CB C 33.361 0.000 1 132 24 24 VAL N N 126.338 0.004 1 133 25 25 PRO C C 176.440 0.000 1 134 25 25 PRO CA C 63.075 0.000 1 135 25 25 PRO CB C 32.060 0.000 1 136 26 26 MET H H 8.231 0.000 1 137 26 26 MET HA H 4.546 0.000 1 138 26 26 MET C C 175.505 0.004 1 139 26 26 MET CA C 55.663 0.009 1 140 26 26 MET CB C 33.172 0.007 1 141 26 26 MET N N 120.038 0.003 1 142 27 27 TYR H H 8.027 0.001 1 143 27 27 TYR HA H 4.594 0.000 1 144 27 27 TYR C C 174.821 0.000 1 145 27 27 TYR CA C 57.366 0.000 1 146 27 27 TYR CB C 39.050 0.000 1 147 27 27 TYR N N 120.087 0.014 1 148 28 28 TYR C C 174.608 0.000 1 149 28 28 TYR CA C 57.742 0.000 1 150 28 28 TYR CB C 39.256 0.000 1 151 29 29 VAL H H 7.993 0.000 1 152 29 29 VAL HA H 4.278 0.000 1 153 29 29 VAL C C 173.921 0.000 1 154 29 29 VAL CA C 59.445 0.000 1 155 29 29 VAL CB C 32.887 0.000 1 156 29 29 VAL N N 124.866 0.005 1 157 30 30 PRO C C 176.602 0.000 1 158 30 30 PRO CA C 63.316 0.000 1 159 30 30 PRO CB C 32.058 0.000 1 160 31 31 ASN H H 8.488 0.000 1 161 31 31 ASN HA H 4.529 0.000 1 162 31 31 ASN C C 174.942 0.005 1 163 31 31 ASN CA C 53.684 0.010 1 164 31 31 ASN CB C 38.589 0.023 1 165 31 31 ASN N N 117.914 0.011 1 166 32 32 SER H H 8.077 0.001 1 167 32 32 SER HA H 4.251 0.000 1 168 32 32 SER C C 173.636 0.008 1 169 32 32 SER CA C 58.166 0.082 1 170 32 32 SER CB C 64.032 0.051 1 171 32 32 SER N N 114.731 0.006 1 172 33 33 TYR H H 8.165 0.000 1 173 33 33 TYR HA H 4.765 0.000 1 174 33 33 TYR C C 174.112 0.000 1 175 33 33 TYR CA C 56.083 0.000 1 176 33 33 TYR CB C 38.426 0.000 1 177 33 33 TYR N N 122.825 0.002 1 178 34 34 PRO C C 176.093 0.000 1 179 34 34 PRO CA C 63.283 0.000 1 180 34 34 PRO CB C 31.532 0.000 1 181 35 35 TYR H H 7.868 0.000 1 182 35 35 TYR HA H 4.500 0.000 1 183 35 35 TYR C C 175.484 0.001 1 184 35 35 TYR CA C 57.860 0.041 1 185 35 35 TYR CB C 38.682 0.061 1 186 35 35 TYR N N 119.603 0.003 1 187 36 36 TYR H H 8.074 0.004 1 188 36 36 TYR HA H 4.520 0.000 1 189 36 36 TYR C C 176.042 0.005 1 190 36 36 TYR CA C 57.980 0.031 1 191 36 36 TYR CB C 38.917 0.034 1 192 36 36 TYR N N 122.010 0.003 1 193 37 37 GLY H H 7.781 0.001 1 194 37 37 GLY HA2 H 3.934 0.000 1 195 37 37 GLY C C 174.076 0.007 1 196 37 37 GLY CA C 45.372 0.025 1 197 37 37 GLY N N 109.759 0.012 1 198 38 38 THR H H 8.059 0.000 1 199 38 38 THR HA H 4.386 0.000 1 200 38 38 THR C C 174.500 0.019 1 201 38 38 THR CA C 61.887 0.010 1 202 38 38 THR CB C 69.966 0.005 1 203 38 38 THR N N 112.776 0.006 1 204 39 39 ASN H H 8.524 0.001 1 205 39 39 ASN HA H 4.698 0.000 1 206 39 39 ASN C C 175.263 0.009 1 207 39 39 ASN CA C 53.438 0.020 1 208 39 39 ASN CB C 38.598 0.024 1 209 39 39 ASN N N 120.592 0.001 1 210 40 40 LEU H H 8.128 0.001 1 211 40 40 LEU HA H 4.177 0.000 1 212 40 40 LEU C C 177.136 0.006 1 213 40 40 LEU CA C 55.701 0.022 1 214 40 40 LEU CB C 42.234 0.014 1 215 40 40 LEU N N 121.975 0.016 1 216 41 41 TYR H H 8.045 0.001 1 217 41 41 TYR HA H 4.513 0.000 1 218 41 41 TYR C C 175.705 0.016 1 219 41 41 TYR CA C 58.017 0.013 1 220 41 41 TYR CB C 38.420 0.008 1 221 41 41 TYR N N 119.244 0.023 1 222 42 42 GLN H H 8.057 0.001 1 223 42 42 GLN HA H 4.252 0.000 1 224 42 42 GLN C C 175.409 0.012 1 225 42 42 GLN CA C 55.766 0.052 1 226 42 42 GLN CB C 29.563 0.000 1 227 42 42 GLN N N 121.173 0.002 1 228 43 43 ARG H H 8.271 0.000 1 229 43 43 ARG HA H 4.279 0.000 1 230 43 43 ARG C C 175.956 0.016 1 231 43 43 ARG CA C 56.167 0.083 1 232 43 43 ARG CB C 30.633 0.042 1 233 43 43 ARG N N 122.097 0.002 1 234 44 44 ARG H H 8.377 0.000 1 235 44 44 ARG HA H 4.588 0.000 1 236 44 44 ARG C C 174.015 0.000 1 237 44 44 ARG CA C 53.940 0.000 1 238 44 44 ARG CB C 30.077 0.000 1 239 44 44 ARG N N 123.564 0.005 1 240 45 45 PRO C C 176.418 0.000 1 241 45 45 PRO CA C 63.053 0.000 1 242 45 45 PRO CB C 32.060 0.000 1 243 46 46 ALA H H 8.438 0.001 1 244 46 46 ALA HA H 4.301 0.000 1 245 46 46 ALA C C 177.656 0.004 1 246 46 46 ALA CA C 52.557 0.062 1 247 46 46 ALA CB C 19.164 0.012 1 248 46 46 ALA N N 124.575 0.006 1 249 47 47 ILE H H 8.064 0.001 1 250 47 47 ILE HA H 4.157 0.000 1 251 47 47 ILE C C 175.730 0.006 1 252 47 47 ILE CA C 60.879 0.005 1 253 47 47 ILE CB C 38.945 0.005 1 254 47 47 ILE N N 119.806 0.004 1 255 48 48 ALA H H 8.383 0.001 1 256 48 48 ALA HA H 4.359 0.000 1 257 48 48 ALA C C 177.411 0.000 1 258 48 48 ALA CA C 52.338 0.026 1 259 48 48 ALA CB C 19.187 0.008 1 260 48 48 ALA N N 128.400 0.015 1 261 49 49 ILE H H 8.155 0.000 1 262 49 49 ILE HA H 4.132 0.000 1 263 49 49 ILE C C 175.866 0.002 1 264 49 49 ILE CA C 61.081 0.004 1 265 49 49 ILE CB C 38.906 0.007 1 266 49 49 ILE N N 120.302 0.005 1 267 50 50 ASN H H 8.528 0.001 1 268 50 50 ASN HA H 4.705 0.000 1 269 50 50 ASN C C 174.323 0.004 1 270 50 50 ASN CA C 53.163 0.075 1 271 50 50 ASN CB C 38.976 0.011 1 272 50 50 ASN N N 122.633 0.024 1 273 51 51 ASN H H 8.380 0.001 1 274 51 51 ASN HA H 4.943 0.000 1 275 51 51 ASN C C 173.315 0.000 1 276 51 51 ASN CA C 51.188 0.000 1 277 51 51 ASN CB C 39.622 0.000 1 278 51 51 ASN N N 120.492 0.010 1 279 52 52 PRO C C 176.449 0.000 1 280 52 52 PRO CA C 63.262 0.000 1 281 52 52 PRO CB C 31.991 0.000 1 282 53 53 TYR H H 8.242 0.001 1 283 53 53 TYR HA H 4.538 0.000 1 284 53 53 TYR C C 175.265 0.005 1 285 53 53 TYR CA C 58.008 0.006 1 286 53 53 TYR CB C 38.435 0.006 1 287 53 53 TYR N N 120.361 0.016 1 288 54 54 VAL H H 7.750 0.001 1 289 54 54 VAL HA H 4.313 0.000 1 290 54 54 VAL C C 173.555 0.000 1 291 54 54 VAL CA C 59.389 0.000 1 292 54 54 VAL CB C 32.966 0.000 1 293 54 54 VAL N N 125.025 0.008 1 294 55 55 PRO C C 176.775 0.000 1 295 55 55 PRO CA C 63.029 0.000 1 296 55 55 PRO CB C 32.105 0.000 1 297 56 56 ARG H H 8.435 0.001 1 298 56 56 ARG HA H 4.313 0.000 1 299 56 56 ARG C C 176.380 0.006 1 300 56 56 ARG CA C 56.226 0.000 1 301 56 56 ARG CB C 30.823 0.005 1 302 56 56 ARG N N 121.416 0.016 1 303 57 57 THR H H 8.069 0.002 1 304 57 57 THR HA H 4.254 0.000 1 305 57 57 THR C C 173.836 0.013 1 306 57 57 THR CA C 61.802 0.010 1 307 57 57 THR CB C 69.907 0.026 1 308 57 57 THR N N 114.963 0.016 1 309 58 58 TYR H H 8.235 0.000 1 310 58 58 TYR HA H 4.522 0.000 1 311 58 58 TYR C C 174.966 0.000 1 312 58 58 TYR CA C 58.007 0.004 1 313 58 58 TYR CB C 39.179 0.000 1 314 58 58 TYR N N 122.906 0.004 1 315 59 59 TYR H H 8.052 0.001 1 316 59 59 TYR HA H 4.476 0.000 1 317 59 59 TYR C C 174.789 0.001 1 318 59 59 TYR CA C 57.527 0.031 1 319 59 59 TYR CB C 39.142 0.053 1 320 59 59 TYR N N 122.348 0.011 1 321 60 60 ALA H H 8.115 0.001 1 322 60 60 ALA HA H 4.230 0.000 1 323 60 60 ALA C C 176.630 0.001 1 324 60 60 ALA CA C 52.071 0.008 1 325 60 60 ALA CB C 19.342 0.003 1 326 60 60 ALA N N 125.828 0.010 1 327 61 61 ASN H H 8.334 0.000 1 328 61 61 ASN HA H 4.878 0.000 1 329 61 61 ASN C C 173.641 0.000 1 330 61 61 ASN CA C 51.176 0.000 1 331 61 61 ASN CB C 38.824 0.000 1 332 61 61 ASN N N 119.320 0.002 1 333 62 62 PRO C C 176.552 0.000 1 334 62 62 PRO CA C 63.346 0.000 1 335 62 62 PRO CB C 32.085 0.000 1 336 63 63 ALA H H 8.253 0.000 1 337 63 63 ALA HA H 4.282 0.000 1 338 63 63 ALA C C 177.802 0.001 1 339 63 63 ALA CA C 52.604 0.010 1 340 63 63 ALA CB C 19.102 0.017 1 341 63 63 ALA N N 123.064 0.009 1 342 64 64 VAL H H 7.984 0.001 1 343 64 64 VAL HA H 4.079 0.000 1 344 64 64 VAL C C 175.992 0.002 1 345 64 64 VAL CA C 62.290 0.009 1 346 64 64 VAL CB C 32.656 0.084 1 347 64 64 VAL N N 119.475 0.007 1 348 65 65 VAL H H 8.257 0.001 1 349 65 65 VAL HA H 4.089 0.000 1 350 65 65 VAL C C 175.794 0.007 1 351 65 65 VAL CA C 62.307 0.006 1 352 65 65 VAL CB C 32.611 0.072 1 353 65 65 VAL N N 125.196 0.009 1 354 66 66 ARG H H 8.491 0.001 1 355 66 66 ARG HA H 4.632 0.000 1 356 66 66 ARG C C 174.037 0.000 1 357 66 66 ARG CA C 53.762 0.000 1 358 66 66 ARG CB C 30.097 0.000 1 359 66 66 ARG N N 126.850 0.002 1 360 67 67 PRO C C 176.765 0.000 1 361 67 67 PRO CA C 63.074 0.000 1 362 67 67 PRO CB C 32.105 0.000 1 363 68 68 HIS H H 8.665 0.000 1 364 68 68 HIS HA H 4.650 0.000 1 365 68 68 HIS C C 174.118 0.001 1 366 68 68 HIS CA C 55.205 0.003 1 367 68 68 HIS CB C 28.891 0.054 1 368 68 68 HIS N N 118.728 0.003 1 369 69 69 ALA H H 8.416 0.001 1 370 69 69 ALA HA H 4.318 0.000 1 371 69 69 ALA C C 177.502 0.002 1 372 69 69 ALA CA C 52.442 0.009 1 373 69 69 ALA CB C 19.327 0.018 1 374 69 69 ALA N N 125.424 0.002 1 375 70 70 GLN H H 8.558 0.001 1 376 70 70 GLN HA H 4.359 0.000 1 377 70 70 GLN C C 175.780 0.001 1 378 70 70 GLN CA C 55.594 0.021 1 379 70 70 GLN CB C 29.456 0.024 1 380 70 70 GLN N N 120.709 0.013 1 381 71 71 ILE H H 8.398 0.001 1 382 71 71 ILE HA H 4.470 0.000 1 383 71 71 ILE C C 174.657 0.000 1 384 71 71 ILE CA C 58.765 0.000 1 385 71 71 ILE CB C 38.504 0.000 1 386 71 71 ILE N N 124.820 0.001 1 387 72 72 PRO C C 176.781 0.000 1 388 72 72 PRO CA C 63.218 0.000 1 389 72 72 PRO CB C 32.106 0.000 1 390 73 73 GLN H H 8.550 0.000 1 391 73 73 GLN HA H 4.295 0.000 1 392 73 73 GLN C C 176.121 0.004 1 393 73 73 GLN CA C 55.912 0.072 1 394 73 73 GLN CB C 29.566 0.000 1 395 73 73 GLN N N 121.271 0.006 1 396 74 74 ARG H H 8.456 0.000 1 397 74 74 ARG HA H 4.276 0.000 1 398 74 74 ARG C C 175.860 0.007 1 399 74 74 ARG CA C 56.198 0.029 1 400 74 74 ARG CB C 30.767 0.017 1 401 74 74 ARG N N 122.756 0.001 1 402 75 75 GLN H H 8.471 0.001 1 403 75 75 GLN HA H 4.316 0.000 1 404 75 75 GLN C C 175.279 0.001 1 405 75 75 GLN CA C 55.674 0.042 1 406 75 75 GLN CB C 29.758 0.016 1 407 75 75 GLN N N 121.762 0.014 1 408 76 76 TYR H H 8.398 0.000 1 409 76 76 TYR HA H 4.599 0.000 1 410 76 76 TYR C C 175.110 0.009 1 411 76 76 TYR CA C 57.613 0.006 1 412 76 76 TYR CB C 38.928 0.015 1 413 76 76 TYR N N 122.396 0.001 1 414 77 77 LEU H H 8.252 0.000 1 415 77 77 LEU HA H 4.621 0.000 1 416 77 77 LEU C C 174.926 0.000 1 417 77 77 LEU CA C 52.613 0.000 1 418 77 77 LEU CB C 41.994 0.000 1 419 77 77 LEU N N 126.116 0.009 1 420 78 78 PRO C C 176.759 0.001 1 421 78 78 PRO CA C 63.277 0.000 1 422 78 78 PRO CB C 31.881 0.000 1 423 79 79 ASN H H 8.561 0.001 1 424 79 79 ASN HA H 4.667 0.000 1 425 79 79 ASN C C 175.223 0.015 1 426 79 79 ASN CA C 53.267 0.007 1 427 79 79 ASN CB C 38.570 0.004 1 428 79 79 ASN N N 118.216 0.017 1 429 80 80 SER H H 8.188 0.000 1 430 80 80 SER HA H 4.399 0.000 1 431 80 80 SER C C 173.884 0.004 1 432 80 80 SER CA C 58.423 0.000 1 433 80 80 SER CB C 63.857 0.006 1 434 80 80 SER N N 115.949 0.007 1 435 81 81 HIS H H 8.479 0.001 1 436 81 81 HIS HA H 4.982 0.000 1 437 81 81 HIS C C 171.827 0.000 1 438 81 81 HIS CA C 53.385 0.000 1 439 81 81 HIS CB C 28.524 0.000 1 440 81 81 HIS N N 120.313 0.007 1 441 83 83 PRO C C 176.949 0.000 1 442 83 83 PRO CA C 63.083 0.000 1 443 83 83 PRO CB C 31.970 0.000 1 444 84 84 THR H H 8.389 0.000 1 445 84 84 THR HA H 4.295 0.000 1 446 84 84 THR C C 174.419 0.002 1 447 84 84 THR CA C 62.222 0.016 1 448 84 84 THR CB C 69.884 0.035 1 449 84 84 THR N N 116.157 0.006 1 450 85 85 VAL H H 8.316 0.000 1 451 85 85 VAL HA H 4.155 0.000 1 452 85 85 VAL C C 175.781 0.000 1 453 85 85 VAL CA C 62.122 0.064 1 454 85 85 VAL CB C 32.866 0.001 1 455 85 85 VAL N N 124.472 0.018 1 456 86 86 VAL H H 8.413 0.001 1 457 86 86 VAL HA H 4.083 0.000 1 458 86 86 VAL C C 175.883 0.006 1 459 86 86 VAL CA C 62.291 0.001 1 460 86 86 VAL CB C 32.637 0.016 1 461 86 86 VAL N N 126.238 0.002 1 462 87 87 ARG H H 8.558 0.001 1 463 87 87 ARG HA H 4.366 0.000 1 464 87 87 ARG C C 175.814 0.011 1 465 87 87 ARG CA C 55.744 0.011 1 466 87 87 ARG CB C 30.830 0.006 1 467 87 87 ARG N N 126.562 0.001 1 468 88 88 ARG H H 8.530 0.000 1 469 88 88 ARG HA H 4.629 0.000 1 470 88 88 ARG C C 174.243 0.000 1 471 88 88 ARG CA C 53.911 0.000 1 472 88 88 ARG CB C 30.071 0.000 1 473 88 88 ARG N N 124.399 0.007 1 474 89 89 PRO C C 176.380 0.000 1 475 89 89 PRO CA C 63.096 0.000 1 476 89 89 PRO CB C 32.159 0.000 1 477 90 90 ASN H H 8.595 0.000 1 478 90 90 ASN HA H 4.657 0.000 1 479 90 90 ASN C C 175.085 0.003 1 480 90 90 ASN CA C 52.936 0.006 1 481 90 90 ASN CB C 38.484 0.006 1 482 90 90 ASN N N 119.140 0.010 1 483 91 91 LEU H H 8.294 0.000 1 484 91 91 LEU HA H 4.269 0.000 1 485 91 91 LEU C C 176.884 0.003 1 486 91 91 LEU CA C 55.193 0.007 1 487 91 91 LEU CB C 42.393 0.021 1 488 91 91 LEU N N 122.991 0.001 1 489 92 92 HIS H H 8.506 0.001 1 490 92 92 HIS HA H 4.991 0.000 1 491 92 92 HIS C C 172.102 0.000 1 492 92 92 HIS CA C 53.125 0.000 1 493 92 92 HIS CB C 28.743 0.000 1 494 92 92 HIS N N 118.777 0.001 1 495 93 93 PRO C C 176.870 0.000 1 496 93 93 PRO CA C 63.312 0.000 1 497 93 93 PRO CB C 32.153 0.000 1 498 94 94 SER H H 8.510 0.000 1 499 94 94 SER HA H 4.439 0.000 1 500 94 94 SER C C 174.025 0.009 1 501 94 94 SER CA C 58.341 0.061 1 502 94 94 SER CB C 63.851 0.003 1 503 94 94 SER N N 116.452 0.001 1 504 95 95 PHE H H 8.281 0.000 1 505 95 95 PHE HA H 4.671 0.000 1 506 95 95 PHE C C 175.027 0.000 1 507 95 95 PHE CA C 57.596 0.000 1 508 95 95 PHE CB C 39.839 0.000 1 509 95 95 PHE N N 122.444 0.004 1 510 96 96 ILE H H 8.048 0.001 1 511 96 96 ILE HA H 4.078 0.000 1 512 96 96 ILE C C 175.014 0.000 1 513 96 96 ILE CA C 60.543 0.000 1 514 96 96 ILE CB C 38.855 0.000 1 515 96 96 ILE N N 124.223 0.007 1 516 97 97 ALA H H 8.341 0.000 1 517 97 97 ALA HA H 4.280 0.000 1 518 97 97 ALA C C 177.187 0.004 1 519 97 97 ALA CA C 52.164 0.018 1 520 97 97 ALA CB C 19.139 0.000 1 521 97 97 ALA N N 129.067 0.006 1 522 98 98 ILE H H 8.281 0.000 1 523 98 98 ILE HA H 4.437 0.000 1 524 98 98 ILE C C 174.398 0.000 1 525 98 98 ILE CA C 58.473 0.000 1 526 98 98 ILE CB C 38.646 0.000 1 527 98 98 ILE N N 123.109 0.002 1 528 100 100 PRO C C 176.914 0.000 1 529 100 100 PRO CA C 62.813 0.000 1 530 100 100 PRO CB C 32.127 0.000 1 531 101 101 LYS H H 8.400 0.000 1 532 101 101 LYS HA H 4.245 0.000 1 533 101 101 LYS C C 176.601 0.006 1 534 101 101 LYS CA C 56.360 0.009 1 535 101 101 LYS CB C 33.154 0.005 1 536 101 101 LYS N N 121.909 0.012 1 537 102 102 LYS H H 8.445 0.001 1 538 102 102 LYS HA H 4.325 0.000 1 539 102 102 LYS C C 176.469 0.000 1 540 102 102 LYS CA C 56.271 0.023 1 541 102 102 LYS CB C 33.094 0.004 1 542 102 102 LYS N N 123.587 0.003 1 543 103 103 ILE H H 8.345 0.000 1 544 103 103 ILE HA H 4.161 0.000 1 545 103 103 ILE C C 176.200 0.015 1 546 103 103 ILE CA C 61.085 0.004 1 547 103 103 ILE CB C 38.667 0.015 1 548 103 103 ILE N N 123.769 0.009 1 549 104 104 GLN H H 8.583 0.000 1 550 104 104 GLN HA H 4.347 0.000 1 551 104 104 GLN C C 175.512 0.006 1 552 104 104 GLN CA C 55.745 0.018 1 553 104 104 GLN CB C 29.444 0.049 1 554 104 104 GLN N N 125.183 0.011 1 555 105 105 ASP H H 8.504 0.001 1 556 105 105 ASP HA H 4.628 0.000 1 557 105 105 ASP C C 175.445 0.001 1 558 105 105 ASP CA C 53.876 0.032 1 559 105 105 ASP CB C 39.910 0.041 1 560 105 105 ASP N N 122.185 0.006 1 561 106 106 LYS H H 8.327 0.000 1 562 106 106 LYS HA H 4.319 0.000 1 563 106 106 LYS C C 176.098 0.004 1 564 106 106 LYS CA C 56.269 0.005 1 565 106 106 LYS CB C 33.043 0.038 1 566 106 106 LYS N N 121.941 0.003 1 567 107 107 ILE H H 8.250 0.000 1 568 107 107 ILE HA H 4.128 0.000 1 569 107 107 ILE C C 175.906 0.012 1 570 107 107 ILE CA C 61.062 0.041 1 571 107 107 ILE CB C 38.483 0.000 1 572 107 107 ILE N N 123.462 0.008 1 573 108 108 ILE H H 8.436 0.001 1 574 108 108 ILE HA H 4.186 0.000 1 575 108 108 ILE C C 175.920 0.015 1 576 108 108 ILE CA C 60.529 0.021 1 577 108 108 ILE CB C 38.421 0.000 1 578 108 108 ILE N N 127.298 0.004 1 579 109 109 ILE H H 8.469 0.001 1 580 109 109 ILE HA H 4.479 0.000 1 581 109 109 ILE C C 174.572 0.000 1 582 109 109 ILE CA C 58.373 0.000 1 583 109 109 ILE CB C 38.326 0.000 1 584 109 109 ILE N N 128.901 0.011 1 585 110 110 PRO C C 176.918 0.000 1 586 110 110 PRO CA C 63.213 0.000 1 587 110 110 PRO CB C 32.254 0.000 1 588 111 111 THR H H 8.345 0.000 1 589 111 111 THR HA H 4.332 0.000 1 590 111 111 THR C C 174.799 0.007 1 591 111 111 THR CA C 61.856 0.035 1 592 111 111 THR CB C 69.927 0.015 1 593 111 111 THR N N 115.522 0.003 1 594 112 112 ILE H H 8.332 0.001 1 595 112 112 ILE HA H 4.226 0.000 1 596 112 112 ILE C C 176.872 0.001 1 597 112 112 ILE CA C 61.318 0.007 1 598 112 112 ILE CB C 38.711 0.013 1 599 112 112 ILE N N 124.058 0.023 1 600 113 113 GLY H H 8.634 0.000 1 601 113 113 GLY HA2 H 4.001 0.000 1 602 113 113 GLY C C 174.776 0.011 1 603 113 113 GLY CA C 45.307 0.018 1 604 113 113 GLY N N 113.462 0.008 1 605 114 114 GLY H H 8.336 0.000 1 606 114 114 GLY HA2 H 3.986 0.000 1 607 114 114 GLY C C 174.378 0.009 1 608 114 114 GLY CA C 45.317 0.014 1 609 114 114 GLY N N 108.800 0.007 1 610 115 115 SER H H 8.314 0.000 1 611 115 115 SER HA H 4.368 0.000 1 612 115 115 SER C C 174.763 0.003 1 613 115 115 SER CA C 58.492 0.026 1 614 115 115 SER CB C 63.616 0.007 1 615 115 115 SER N N 115.176 0.010 1 616 116 116 HIS H H 8.607 0.000 1 617 116 116 HIS HA H 4.684 0.000 1 618 116 116 HIS C C 174.234 0.016 1 619 116 116 HIS CA C 55.196 0.007 1 620 116 116 HIS CB C 28.437 0.018 1 621 116 116 HIS N N 119.827 0.007 1 622 117 117 HIS H H 8.511 0.001 1 623 117 117 HIS HA H 4.671 0.000 1 624 117 117 HIS C C 174.190 0.010 1 625 117 117 HIS CA C 55.241 0.022 1 626 117 117 HIS CB C 28.794 0.062 1 627 117 117 HIS N N 118.849 0.011 1 628 118 118 HIS H H 8.726 0.000 1 629 118 118 HIS HA H 4.710 0.000 1 630 118 118 HIS C C 174.196 0.006 1 631 118 118 HIS CA C 55.250 0.000 1 632 118 118 HIS CB C 29.063 0.015 1 633 118 118 HIS N N 119.955 0.019 1 634 119 119 HIS H H 8.802 0.000 1 635 119 119 HIS HA H 4.705 0.000 1 636 119 119 HIS C C 174.007 0.016 1 637 119 119 HIS CA C 55.453 0.000 1 638 119 119 HIS CB C 29.080 0.026 1 639 119 119 HIS N N 120.686 0.006 1 640 120 120 HIS H H 8.666 0.000 1 641 120 120 HIS HA H 4.666 0.000 1 642 120 120 HIS C C 173.577 0.005 1 643 120 120 HIS CA C 55.549 0.049 1 644 120 120 HIS CB C 29.335 0.031 1 645 120 120 HIS N N 120.876 0.005 1 646 121 121 HIS H H 8.507 0.001 1 647 121 121 HIS HA H 4.474 0.000 1 648 121 121 HIS C C 178.867 0.000 1 649 121 121 HIS CA C 57.222 0.000 1 650 121 121 HIS CB C 29.418 0.000 1 651 121 121 HIS N N 125.679 0.028 1 stop_ save_