data_34000 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; D11 bound IGF-II ; _BMRB_accession_number 34000 _BMRB_flat_file_name bmr34000.str _Entry_type original _Submission_date 2016-05-23 _Accession_date 2016-05-23 _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 Hexnerova R. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 386 "13C chemical shifts" 174 "15N chemical shifts" 72 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-02-21 update BMRB 'update entry citation' 2016-08-01 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 34001 'D11 bound [S39_PQ]-IGF-II' 34002 'D11 bound [N29, S39_PQ]-IGF-II' stop_ _Original_release_date 2016-08-01 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Probing Receptor Specificity by Sampling the Conformational Space of the Insulin-like Growth Factor II C-domain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27510031 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hexnerova Rozalie . . 2 Krizkova Kvetoslava . . 3 Fabry Milan . . 4 Sieglova Irena . . 5 Kedrova Katerina . . 6 Collinsova Michaela . . 7 Ullrichova Pavlina . . 8 Srb Pavel . . 9 Williams Christopher . . 10 Crump Matthew P. . 11 Tosner Zdenek . . 12 Jiracek Jiri . . 13 Veverka Vaclav . . 14 Zakova Lenka . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 291 _Journal_issue 40 _Journal_ISSN 1083-351X _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 21234 _Page_last 21245 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Insulin-like growth factor II' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Insulin-like growth factor II' _Molecular_mass 7484.472 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 67 _Mol_residue_sequence ; AYRPSETLCGGELVDTLQFV CGDRGFYFSRPASRVSRRSR GIVEECCFRSCDLALLETYC ATPAKSE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 TYR 3 3 ARG 4 4 PRO 5 5 SER 6 6 GLU 7 7 THR 8 8 LEU 9 9 CYS 10 10 GLY 11 11 GLY 12 12 GLU 13 13 LEU 14 14 VAL 15 15 ASP 16 16 THR 17 17 LEU 18 18 GLN 19 19 PHE 20 20 VAL 21 21 CYS 22 22 GLY 23 23 ASP 24 24 ARG 25 25 GLY 26 26 PHE 27 27 TYR 28 28 PHE 29 29 SER 30 30 ARG 31 31 PRO 32 32 ALA 33 33 SER 34 34 ARG 35 35 VAL 36 36 SER 37 37 ARG 38 38 ARG 39 39 SER 40 40 ARG 41 41 GLY 42 42 ILE 43 43 VAL 44 44 GLU 45 45 GLU 46 46 CYS 47 47 CYS 48 48 PHE 49 49 ARG 50 50 SER 51 51 CYS 52 52 ASP 53 53 LEU 54 54 ALA 55 55 LEU 56 56 LEU 57 57 GLU 58 58 THR 59 59 TYR 60 60 CYS 61 61 ALA 62 62 THR 63 63 PRO 64 64 ALA 65 65 LYS 66 66 SER 67 67 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'IGF2, PP1446' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20 uM d4 acetic acid, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'acetic acid' 20 uM d4 H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_software_4 _Saveframe_category software _Name YASARA _Version . loop_ _Vendor _Address _Electronic_address 'Hoegenauer, Koraimann, Kungl, Vriend' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 850 _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_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . mM pH 4.2 . pH pressure 1 . atm temperature 308 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_2 stop_ loop_ _Experiment_label '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HN(CA)CO' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ALA H H 8.595 0.020 . 2 1 1 ALA HA H 4.440 0.020 . 3 1 1 ALA HB H 1.432 0.020 . 4 1 1 ALA CA C 52.531 0.200 . 5 1 1 ALA CB C 19.563 0.200 . 6 1 1 ALA N N 123.720 0.200 . 7 2 2 TYR H H 8.382 0.020 . 8 2 2 TYR HA H 4.654 0.020 . 9 2 2 TYR HB2 H 3.110 0.020 . 10 2 2 TYR HB3 H 3.042 0.020 . 11 2 2 TYR HD1 H 7.211 0.020 . 12 2 2 TYR HD2 H 7.211 0.020 . 13 2 2 TYR HE1 H 6.926 0.020 . 14 2 2 TYR HE2 H 6.926 0.020 . 15 2 2 TYR CB C 39.047 0.200 . 16 2 2 TYR CD1 C 133.287 0.200 . 17 2 2 TYR CE1 C 118.306 0.200 . 18 2 2 TYR N N 120.589 0.200 . 19 3 3 ARG H H 8.210 0.020 . 20 3 3 ARG HA H 4.672 0.020 . 21 3 3 ARG HB2 H 1.873 0.020 . 22 3 3 ARG HB3 H 1.743 0.020 . 23 3 3 ARG HG2 H 1.676 0.020 . 24 3 3 ARG HG3 H 1.676 0.020 . 25 3 3 ARG HD2 H 3.282 0.020 . 26 3 3 ARG HD3 H 3.282 0.020 . 27 3 3 ARG HE H 7.264 0.020 . 28 3 3 ARG CB C 30.894 0.200 . 29 3 3 ARG CG C 26.826 0.200 . 30 3 3 ARG N N 125.712 0.200 . 31 3 3 ARG NE N 85.204 0.200 . 32 4 4 PRO HA H 4.468 0.020 . 33 4 4 PRO HB2 H 2.426 0.020 . 34 4 4 PRO HB3 H 2.057 0.020 . 35 4 4 PRO HG2 H 2.108 0.020 . 36 4 4 PRO HG3 H 2.083 0.020 . 37 4 4 PRO HD2 H 3.691 0.020 . 38 4 4 PRO HD3 H 3.637 0.020 . 39 4 4 PRO CB C 32.180 0.200 . 40 4 4 PRO CG C 27.373 0.200 . 41 4 4 PRO CD C 50.688 0.200 . 42 5 5 SER H H 8.316 0.020 . 43 5 5 SER HA H 4.540 0.020 . 44 5 5 SER HB2 H 4.016 0.020 . 45 5 5 SER HB3 H 4.016 0.020 . 46 5 5 SER CB C 63.986 0.200 . 47 5 5 SER N N 115.341 0.200 . 48 6 6 GLU H H 8.577 0.020 . 49 6 6 GLU HA H 4.571 0.020 . 50 6 6 GLU HB2 H 2.251 0.020 . 51 6 6 GLU HB3 H 2.116 0.020 . 52 6 6 GLU HG2 H 2.445 0.020 . 53 6 6 GLU HG3 H 2.445 0.020 . 54 6 6 GLU CB C 29.757 0.200 . 55 6 6 GLU CG C 34.793 0.200 . 56 6 6 GLU N N 122.320 0.200 . 57 7 7 THR H H 8.030 0.020 . 58 7 7 THR HA H 4.636 0.020 . 59 7 7 THR HB H 4.633 0.020 . 60 7 7 THR HG2 H 1.047 0.020 . 61 7 7 THR CG2 C 22.521 0.200 . 62 7 7 THR N N 113.924 0.200 . 63 8 8 LEU H H 8.730 0.020 . 64 8 8 LEU HA H 4.726 0.020 . 65 8 8 LEU HB2 H 1.679 0.020 . 66 8 8 LEU HB3 H 1.425 0.020 . 67 8 8 LEU HG H 1.278 0.020 . 68 8 8 LEU HD1 H 0.955 0.020 . 69 8 8 LEU HD2 H 0.924 0.020 . 70 8 8 LEU CB C 44.980 0.200 . 71 8 8 LEU CG C 26.835 0.200 . 72 8 8 LEU CD1 C 24.264 0.200 . 73 8 8 LEU CD2 C 26.395 0.200 . 74 8 8 LEU N N 124.961 0.200 . 75 9 9 CYS H H 8.516 0.020 . 76 9 9 CYS HA H 5.025 0.020 . 77 9 9 CYS HB2 H 3.299 0.020 . 78 9 9 CYS HB3 H 2.957 0.020 . 79 9 9 CYS CB C 48.559 0.200 . 80 9 9 CYS N N 119.519 0.200 . 81 10 10 GLY H H 9.135 0.020 . 82 10 10 GLY HA2 H 4.019 0.020 . 83 10 10 GLY HA3 H 3.925 0.020 . 84 10 10 GLY CA C 47.065 0.200 . 85 10 10 GLY N N 109.292 0.200 . 86 11 11 GLY H H 9.059 0.020 . 87 11 11 GLY HA2 H 3.951 0.020 . 88 11 11 GLY HA3 H 3.833 0.020 . 89 11 11 GLY CA C 47.420 0.200 . 90 11 11 GLY N N 113.677 0.200 . 91 12 12 GLU H H 8.843 0.020 . 92 12 12 GLU HA H 4.174 0.020 . 93 12 12 GLU HB2 H 2.381 0.020 . 94 12 12 GLU HB3 H 2.082 0.020 . 95 12 12 GLU HG2 H 2.715 0.020 . 96 12 12 GLU HG3 H 2.593 0.020 . 97 12 12 GLU CA C 60.178 0.200 . 98 12 12 GLU CB C 29.096 0.200 . 99 12 12 GLU CG C 36.292 0.200 . 100 12 12 GLU N N 121.798 0.200 . 101 13 13 LEU H H 7.218 0.020 . 102 13 13 LEU HA H 3.909 0.020 . 103 13 13 LEU HB2 H 2.190 0.020 . 104 13 13 LEU HB3 H 1.155 0.020 . 105 13 13 LEU HG H 1.395 0.020 . 106 13 13 LEU HD1 H 0.963 0.020 . 107 13 13 LEU HD2 H 0.759 0.020 . 108 13 13 LEU CA C 58.395 0.200 . 109 13 13 LEU CB C 40.246 0.200 . 110 13 13 LEU CG C 27.503 0.200 . 111 13 13 LEU CD1 C 25.798 0.200 . 112 13 13 LEU CD2 C 22.670 0.200 . 113 13 13 LEU N N 124.052 0.200 . 114 14 14 VAL H H 7.568 0.020 . 115 14 14 VAL HA H 3.462 0.020 . 116 14 14 VAL HB H 2.268 0.020 . 117 14 14 VAL HG1 H 1.246 0.020 . 118 14 14 VAL HG2 H 1.226 0.020 . 119 14 14 VAL CA C 67.599 0.200 . 120 14 14 VAL CB C 31.703 0.200 . 121 14 14 VAL CG1 C 23.011 0.200 . 122 14 14 VAL CG2 C 21.627 0.200 . 123 14 14 VAL N N 118.963 0.200 . 124 15 15 ASP H H 8.745 0.020 . 125 15 15 ASP HA H 4.666 0.020 . 126 15 15 ASP HB2 H 3.018 0.020 . 127 15 15 ASP HB3 H 2.659 0.020 . 128 15 15 ASP CB C 42.053 0.200 . 129 15 15 ASP N N 118.243 0.200 . 130 16 16 THR H H 7.986 0.020 . 131 16 16 THR HA H 4.092 0.020 . 132 16 16 THR HB H 4.329 0.020 . 133 16 16 THR HG1 H 5.166 0.020 . 134 16 16 THR HG2 H 1.332 0.020 . 135 16 16 THR CA C 68.410 0.200 . 136 16 16 THR CB C 68.006 0.200 . 137 16 16 THR CG2 C 21.694 0.200 . 138 16 16 THR N N 116.896 0.200 . 139 17 17 LEU H H 8.331 0.020 . 140 17 17 LEU HA H 3.739 0.020 . 141 17 17 LEU HB2 H 1.158 0.020 . 142 17 17 LEU HB3 H 0.234 0.020 . 143 17 17 LEU HG H 1.133 0.020 . 144 17 17 LEU HD1 H 0.430 0.020 . 145 17 17 LEU HD2 H 0.580 0.020 . 146 17 17 LEU CA C 58.760 0.200 . 147 17 17 LEU CB C 41.340 0.200 . 148 17 17 LEU CG C 27.182 0.200 . 149 17 17 LEU CD1 C 25.533 0.200 . 150 17 17 LEU CD2 C 23.962 0.200 . 151 17 17 LEU N N 124.667 0.200 . 152 18 18 GLN H H 8.322 0.020 . 153 18 18 GLN HA H 4.322 0.020 . 154 18 18 GLN HB2 H 2.510 0.020 . 155 18 18 GLN HB3 H 2.449 0.020 . 156 18 18 GLN HG2 H 2.885 0.020 . 157 18 18 GLN HG3 H 2.702 0.020 . 158 18 18 GLN HE21 H 7.430 0.020 . 159 18 18 GLN HE22 H 7.084 0.020 . 160 18 18 GLN CA C 59.111 0.200 . 161 18 18 GLN CB C 28.705 0.200 . 162 18 18 GLN CG C 34.934 0.200 . 163 18 18 GLN N N 116.695 0.200 . 164 18 18 GLN NE2 N 111.170 0.200 . 165 19 19 PHE H H 7.788 0.020 . 166 19 19 PHE HA H 3.979 0.020 . 167 19 19 PHE HB2 H 2.708 0.020 . 168 19 19 PHE HB3 H 2.398 0.020 . 169 19 19 PHE HD1 H 5.717 0.020 . 170 19 19 PHE HD2 H 5.717 0.020 . 171 19 19 PHE HE1 H 6.517 0.020 . 172 19 19 PHE HE2 H 6.517 0.020 . 173 19 19 PHE HZ H 6.635 0.020 . 174 19 19 PHE CA C 59.500 0.200 . 175 19 19 PHE CB C 40.745 0.200 . 176 19 19 PHE CD1 C 131.098 0.200 . 177 19 19 PHE CE1 C 129.117 0.200 . 178 19 19 PHE CZ C 127.636 0.200 . 179 19 19 PHE N N 119.933 0.200 . 180 20 20 VAL H H 8.673 0.020 . 181 20 20 VAL HA H 3.261 0.020 . 182 20 20 VAL HB H 1.977 0.020 . 183 20 20 VAL HG1 H 1.072 0.020 . 184 20 20 VAL HG2 H 0.895 0.020 . 185 20 20 VAL CA C 65.638 0.200 . 186 20 20 VAL CB C 32.098 0.200 . 187 20 20 VAL CG1 C 24.117 0.200 . 188 20 20 VAL CG2 C 21.175 0.200 . 189 20 20 VAL N N 117.857 0.200 . 190 21 21 CYS H H 8.560 0.020 . 191 21 21 CYS HA H 4.884 0.020 . 192 21 21 CYS HB2 H 3.452 0.020 . 193 21 21 CYS HB3 H 2.984 0.020 . 194 21 21 CYS CB C 36.424 0.200 . 195 21 21 CYS N N 114.616 0.200 . 196 22 22 GLY H H 7.950 0.020 . 197 22 22 GLY HA2 H 4.264 0.020 . 198 22 22 GLY HA3 H 4.022 0.020 . 199 22 22 GLY CA C 47.158 0.200 . 200 22 22 GLY N N 110.353 0.200 . 201 23 23 ASP H H 9.420 0.020 . 202 23 23 ASP HA H 4.811 0.020 . 203 23 23 ASP HB2 H 3.046 0.020 . 204 23 23 ASP HB3 H 2.644 0.020 . 205 23 23 ASP CB C 41.196 0.200 . 206 23 23 ASP N N 126.511 0.200 . 207 24 24 ARG H H 8.327 0.020 . 208 24 24 ARG HA H 4.141 0.020 . 209 24 24 ARG HB2 H 2.292 0.020 . 210 24 24 ARG HB3 H 2.240 0.020 . 211 24 24 ARG HG2 H 2.051 0.020 . 212 24 24 ARG HG3 H 1.861 0.020 . 213 24 24 ARG HD2 H 3.479 0.020 . 214 24 24 ARG HD3 H 3.479 0.020 . 215 24 24 ARG HE H 7.034 0.020 . 216 24 24 ARG CA C 58.764 0.200 . 217 24 24 ARG CB C 31.683 0.200 . 218 24 24 ARG CG C 27.280 0.200 . 219 24 24 ARG CD C 44.814 0.200 . 220 24 24 ARG N N 118.413 0.200 . 221 24 24 ARG NE N 83.888 0.200 . 222 25 25 GLY H H 7.293 0.020 . 223 25 25 GLY HA2 H 4.195 0.020 . 224 25 25 GLY HA3 H 3.855 0.020 . 225 25 25 GLY CA C 44.323 0.200 . 226 25 25 GLY N N 102.232 0.200 . 227 26 26 PHE H H 7.618 0.020 . 228 26 26 PHE HA H 5.355 0.020 . 229 26 26 PHE HB2 H 3.434 0.020 . 230 26 26 PHE HB3 H 2.948 0.020 . 231 26 26 PHE HD1 H 6.732 0.020 . 232 26 26 PHE HD2 H 6.732 0.020 . 233 26 26 PHE HE1 H 7.092 0.020 . 234 26 26 PHE HE2 H 7.092 0.020 . 235 26 26 PHE HZ H 7.342 0.020 . 236 26 26 PHE CA C 56.178 0.200 . 237 26 26 PHE CB C 42.496 0.200 . 238 26 26 PHE CD1 C 132.798 0.200 . 239 26 26 PHE CE1 C 131.115 0.200 . 240 26 26 PHE CZ C 129.658 0.200 . 241 26 26 PHE N N 112.587 0.200 . 242 27 27 TYR H H 8.820 0.020 . 243 27 27 TYR HA H 5.062 0.020 . 244 27 27 TYR HB2 H 3.589 0.020 . 245 27 27 TYR HB3 H 3.104 0.020 . 246 27 27 TYR HD1 H 7.244 0.020 . 247 27 27 TYR HD2 H 7.244 0.020 . 248 27 27 TYR HE1 H 6.913 0.020 . 249 27 27 TYR HE2 H 6.913 0.020 . 250 27 27 TYR CB C 41.739 0.200 . 251 27 27 TYR CD1 C 133.347 0.200 . 252 27 27 TYR CE1 C 118.198 0.200 . 253 27 27 TYR N N 118.781 0.200 . 254 28 28 PHE H H 8.917 0.020 . 255 28 28 PHE HA H 4.939 0.020 . 256 28 28 PHE HB2 H 3.433 0.020 . 257 28 28 PHE HB3 H 3.219 0.020 . 258 28 28 PHE HD1 H 7.409 0.020 . 259 28 28 PHE HD2 H 7.409 0.020 . 260 28 28 PHE HE1 H 7.378 0.020 . 261 28 28 PHE HE2 H 7.378 0.020 . 262 28 28 PHE HZ H 7.437 0.020 . 263 28 28 PHE CB C 40.526 0.200 . 264 28 28 PHE CD1 C 131.421 0.200 . 265 28 28 PHE CE1 C 131.344 0.200 . 266 28 28 PHE CZ C 129.747 0.200 . 267 28 28 PHE N N 115.565 0.200 . 268 29 29 SER H H 8.143 0.020 . 269 29 29 SER HA H 5.236 0.020 . 270 29 29 SER HB2 H 4.043 0.020 . 271 29 29 SER HB3 H 3.999 0.020 . 272 29 29 SER CB C 65.148 0.200 . 273 29 29 SER N N 113.604 0.200 . 274 30 30 ARG H H 8.766 0.020 . 275 30 30 ARG HA H 4.654 0.020 . 276 30 30 ARG HB2 H 1.850 0.020 . 277 30 30 ARG HB3 H 1.671 0.020 . 278 30 30 ARG HG2 H 1.512 0.020 . 279 30 30 ARG HG3 H 1.512 0.020 . 280 30 30 ARG HD2 H 3.004 0.020 . 281 30 30 ARG HD3 H 2.962 0.020 . 282 30 30 ARG HE H 6.897 0.020 . 283 30 30 ARG CB C 30.676 0.200 . 284 30 30 ARG CG C 26.789 0.200 . 285 30 30 ARG CD C 43.517 0.200 . 286 30 30 ARG N N 122.371 0.200 . 287 30 30 ARG NE N 84.305 0.200 . 288 31 31 PRO HA H 4.368 0.020 . 289 31 31 PRO HB2 H 2.233 0.020 . 290 31 31 PRO HB3 H 1.931 0.020 . 291 31 31 PRO HG2 H 2.029 0.020 . 292 31 31 PRO HG3 H 1.908 0.020 . 293 31 31 PRO HD2 H 3.530 0.020 . 294 31 31 PRO HD3 H 3.622 0.020 . 295 31 31 PRO CA C 63.038 0.200 . 296 31 31 PRO CB C 32.153 0.200 . 297 31 31 PRO CG C 27.477 0.200 . 298 31 31 PRO CD C 50.487 0.200 . 299 32 32 ALA H H 8.484 0.020 . 300 32 32 ALA HA H 4.292 0.020 . 301 32 32 ALA HB H 1.470 0.020 . 302 32 32 ALA CA C 53.061 0.200 . 303 32 32 ALA CB C 19.655 0.200 . 304 32 32 ALA N N 123.890 0.200 . 305 33 33 SER H H 8.316 0.020 . 306 33 33 SER HA H 4.637 0.020 . 307 33 33 SER HB2 H 4.120 0.020 . 308 33 33 SER HB3 H 3.945 0.020 . 309 33 33 SER CB C 64.674 0.200 . 310 33 33 SER N N 114.090 0.200 . 311 34 34 ARG H H 8.520 0.020 . 312 34 34 ARG HA H 4.356 0.020 . 313 34 34 ARG HB2 H 2.008 0.020 . 314 34 34 ARG HB3 H 1.927 0.020 . 315 34 34 ARG HG2 H 1.751 0.020 . 316 34 34 ARG HG3 H 1.751 0.020 . 317 34 34 ARG HD2 H 3.306 0.020 . 318 34 34 ARG HD3 H 3.306 0.020 . 319 34 34 ARG HE H 7.346 0.020 . 320 34 34 ARG CA C 57.520 0.200 . 321 34 34 ARG CB C 30.407 0.200 . 322 34 34 ARG CG C 27.312 0.200 . 323 34 34 ARG CD C 43.417 0.200 . 324 34 34 ARG N N 120.702 0.200 . 325 34 34 ARG NE N 84.822 0.200 . 326 35 35 VAL H H 7.902 0.020 . 327 35 35 VAL HA H 4.294 0.020 . 328 35 35 VAL HB H 2.255 0.020 . 329 35 35 VAL HG1 H 1.005 0.020 . 330 35 35 VAL HG2 H 0.980 0.020 . 331 35 35 VAL CA C 62.402 0.200 . 332 35 35 VAL CB C 32.561 0.200 . 333 35 35 VAL CG1 C 21.325 0.200 . 334 35 35 VAL CG2 C 20.187 0.200 . 335 35 35 VAL N N 115.422 0.200 . 336 36 36 SER H H 7.970 0.020 . 337 36 36 SER HA H 4.606 0.020 . 338 36 36 SER HB2 H 3.967 0.020 . 339 36 36 SER HB3 H 3.941 0.020 . 340 36 36 SER CB C 64.211 0.200 . 341 36 36 SER N N 117.245 0.200 . 342 37 37 ARG H H 8.428 0.020 . 343 37 37 ARG HA H 4.429 0.020 . 344 37 37 ARG HB2 H 2.040 0.020 . 345 37 37 ARG HB3 H 1.901 0.020 . 346 37 37 ARG HG2 H 1.748 0.020 . 347 37 37 ARG HG3 H 1.748 0.020 . 348 37 37 ARG HD2 H 3.300 0.020 . 349 37 37 ARG HD3 H 3.300 0.020 . 350 37 37 ARG CA C 56.710 0.200 . 351 37 37 ARG CB C 30.432 0.200 . 352 37 37 ARG CG C 27.264 0.200 . 353 37 37 ARG CD C 43.495 0.200 . 354 37 37 ARG N N 122.100 0.200 . 355 38 38 ARG H H 8.239 0.020 . 356 38 38 ARG HA H 4.513 0.020 . 357 38 38 ARG HB2 H 1.970 0.020 . 358 38 38 ARG HB3 H 1.854 0.020 . 359 38 38 ARG HG2 H 1.733 0.020 . 360 38 38 ARG HG3 H 1.733 0.020 . 361 38 38 ARG HD2 H 3.302 0.020 . 362 38 38 ARG HD3 H 3.302 0.020 . 363 38 38 ARG HE H 7.304 0.020 . 364 38 38 ARG CB C 31.085 0.200 . 365 38 38 ARG CG C 27.209 0.200 . 366 38 38 ARG CD C 43.398 0.200 . 367 38 38 ARG N N 120.102 0.200 . 368 38 38 ARG NE N 84.747 0.200 . 369 39 39 SER H H 8.447 0.020 . 370 39 39 SER HA H 4.647 0.020 . 371 39 39 SER HB2 H 3.966 0.020 . 372 39 39 SER HB3 H 3.966 0.020 . 373 39 39 SER CB C 64.547 0.200 . 374 39 39 SER N N 118.088 0.200 . 375 40 40 ARG H H 8.740 0.020 . 376 40 40 ARG HA H 4.663 0.020 . 377 40 40 ARG HB2 H 2.034 0.020 . 378 40 40 ARG HB3 H 1.861 0.020 . 379 40 40 ARG HG2 H 1.772 0.020 . 380 40 40 ARG HG3 H 1.772 0.020 . 381 40 40 ARG HD2 H 3.262 0.020 . 382 40 40 ARG HD3 H 3.262 0.020 . 383 40 40 ARG HE H 7.564 0.020 . 384 40 40 ARG CB C 32.194 0.200 . 385 40 40 ARG CG C 27.274 0.200 . 386 40 40 ARG CD C 43.599 0.200 . 387 40 40 ARG N N 122.596 0.200 . 388 40 40 ARG NE N 84.938 0.200 . 389 41 41 GLY H H 8.659 0.020 . 390 41 41 GLY HA2 H 4.704 0.020 . 391 41 41 GLY HA3 H 4.304 0.020 . 392 41 41 GLY CA C 45.338 0.200 . 393 41 41 GLY N N 111.262 0.200 . 394 42 42 ILE H H 8.009 0.020 . 395 42 42 ILE HA H 3.676 0.020 . 396 42 42 ILE HB H 0.637 0.020 . 397 42 42 ILE HG12 H 1.051 0.020 . 398 42 42 ILE HG13 H 0.901 0.020 . 399 42 42 ILE HG2 H 0.837 0.020 . 400 42 42 ILE HD1 H 0.521 0.020 . 401 42 42 ILE CA C 63.061 0.200 . 402 42 42 ILE CB C 37.245 0.200 . 403 42 42 ILE CG1 C 29.719 0.200 . 404 42 42 ILE CG2 C 18.225 0.200 . 405 42 42 ILE CD1 C 15.435 0.200 . 406 42 42 ILE N N 121.410 0.200 . 407 43 43 VAL H H 8.317 0.020 . 408 43 43 VAL HA H 3.491 0.020 . 409 43 43 VAL HB H 1.957 0.020 . 410 43 43 VAL HG1 H 1.042 0.020 . 411 43 43 VAL HG2 H 0.667 0.020 . 412 43 43 VAL CA C 66.685 0.200 . 413 43 43 VAL CB C 31.260 0.200 . 414 43 43 VAL CG1 C 22.985 0.200 . 415 43 43 VAL CG2 C 21.462 0.200 . 416 43 43 VAL N N 123.909 0.200 . 417 44 44 GLU H H 8.109 0.020 . 418 44 44 GLU HA H 3.984 0.020 . 419 44 44 GLU HB2 H 2.338 0.020 . 420 44 44 GLU HB3 H 2.168 0.020 . 421 44 44 GLU HG2 H 2.525 0.020 . 422 44 44 GLU HG3 H 2.415 0.020 . 423 44 44 GLU CA C 60.210 0.200 . 424 44 44 GLU CB C 29.298 0.200 . 425 44 44 GLU CG C 37.037 0.200 . 426 44 44 GLU N N 121.323 0.200 . 427 45 45 GLU H H 7.563 0.020 . 428 45 45 GLU HA H 4.337 0.020 . 429 45 45 GLU HB2 H 2.191 0.020 . 430 45 45 GLU HB3 H 2.009 0.020 . 431 45 45 GLU HG2 H 2.625 0.020 . 432 45 45 GLU HG3 H 2.336 0.020 . 433 45 45 GLU CA C 58.786 0.200 . 434 45 45 GLU CB C 31.536 0.200 . 435 45 45 GLU CG C 36.454 0.200 . 436 45 45 GLU N N 113.330 0.200 . 437 46 46 CYS H H 8.207 0.020 . 438 46 46 CYS HA H 5.160 0.020 . 439 46 46 CYS HB2 H 3.243 0.020 . 440 46 46 CYS HB3 H 2.905 0.020 . 441 46 46 CYS CB C 45.135 0.200 . 442 46 46 CYS N N 109.840 0.200 . 443 47 47 CYS H H 8.250 0.020 . 444 47 47 CYS HA H 4.813 0.020 . 445 47 47 CYS HB2 H 3.750 0.020 . 446 47 47 CYS HB3 H 3.230 0.020 . 447 47 47 CYS CB C 39.148 0.200 . 448 47 47 CYS N N 117.334 0.200 . 449 48 48 PHE H H 7.906 0.020 . 450 48 48 PHE HA H 4.781 0.020 . 451 48 48 PHE HB2 H 3.582 0.020 . 452 48 48 PHE HB3 H 3.365 0.020 . 453 48 48 PHE HD1 H 7.300 0.020 . 454 48 48 PHE HD2 H 7.300 0.020 . 455 48 48 PHE HE1 H 7.437 0.020 . 456 48 48 PHE HE2 H 7.437 0.020 . 457 48 48 PHE HZ H 7.365 0.020 . 458 48 48 PHE CB C 37.957 0.200 . 459 48 48 PHE CD1 C 130.642 0.200 . 460 48 48 PHE CE1 C 131.629 0.200 . 461 48 48 PHE CZ C 129.873 0.200 . 462 48 48 PHE N N 116.949 0.200 . 463 49 49 ARG H H 7.555 0.020 . 464 49 49 ARG HA H 4.486 0.020 . 465 49 49 ARG HB2 H 2.048 0.020 . 466 49 49 ARG HB3 H 1.934 0.020 . 467 49 49 ARG HG2 H 1.840 0.020 . 468 49 49 ARG HG3 H 1.760 0.020 . 469 49 49 ARG HD2 H 3.361 0.020 . 470 49 49 ARG HD3 H 3.361 0.020 . 471 49 49 ARG HE H 7.401 0.020 . 472 49 49 ARG CB C 32.462 0.200 . 473 49 49 ARG CG C 26.953 0.200 . 474 49 49 ARG CD C 44.012 0.200 . 475 49 49 ARG N N 117.888 0.200 . 476 49 49 ARG NE N 85.784 0.200 . 477 50 50 SER H H 7.775 0.020 . 478 50 50 SER HA H 4.910 0.020 . 479 50 50 SER HB2 H 3.933 0.020 . 480 50 50 SER HB3 H 3.933 0.020 . 481 50 50 SER CB C 64.737 0.200 . 482 50 50 SER N N 110.763 0.200 . 483 51 51 CYS H H 9.705 0.020 . 484 51 51 CYS HA H 5.323 0.020 . 485 51 51 CYS HB2 H 3.798 0.020 . 486 51 51 CYS HB3 H 3.444 0.020 . 487 51 51 CYS CA C 53.343 0.200 . 488 51 51 CYS CB C 47.521 0.200 . 489 51 51 CYS N N 120.532 0.200 . 490 52 52 ASP H H 7.499 0.020 . 491 52 52 ASP HA H 4.613 0.020 . 492 52 52 ASP HB2 H 3.177 0.020 . 493 52 52 ASP HB3 H 2.598 0.020 . 494 52 52 ASP CB C 42.834 0.200 . 495 52 52 ASP N N 115.658 0.200 . 496 53 53 LEU H H 7.341 0.020 . 497 53 53 LEU HA H 4.202 0.020 . 498 53 53 LEU HB2 H 2.167 0.020 . 499 53 53 LEU HB3 H 1.342 0.020 . 500 53 53 LEU HG H 2.285 0.020 . 501 53 53 LEU HD1 H 1.076 0.020 . 502 53 53 LEU HD2 H 1.298 0.020 . 503 53 53 LEU CA C 58.206 0.200 . 504 53 53 LEU CB C 42.748 0.200 . 505 53 53 LEU CG C 27.070 0.200 . 506 53 53 LEU CD1 C 22.976 0.200 . 507 53 53 LEU CD2 C 27.232 0.200 . 508 53 53 LEU N N 117.097 0.200 . 509 54 54 ALA H H 8.473 0.020 . 510 54 54 ALA HA H 4.065 0.020 . 511 54 54 ALA HB H 1.502 0.020 . 512 54 54 ALA CA C 55.249 0.200 . 513 54 54 ALA CB C 17.641 0.200 . 514 54 54 ALA N N 120.421 0.200 . 515 55 55 LEU H H 8.014 0.020 . 516 55 55 LEU HA H 4.418 0.020 . 517 55 55 LEU HB2 H 2.101 0.020 . 518 55 55 LEU HB3 H 2.046 0.020 . 519 55 55 LEU HG H 1.950 0.020 . 520 55 55 LEU HD1 H 1.160 0.020 . 521 55 55 LEU HD2 H 1.160 0.020 . 522 55 55 LEU CA C 57.968 0.200 . 523 55 55 LEU CB C 41.604 0.200 . 524 55 55 LEU CG C 28.122 0.200 . 525 55 55 LEU CD1 C 25.209 0.200 . 526 55 55 LEU N N 120.635 0.200 . 527 56 56 LEU H H 8.318 0.020 . 528 56 56 LEU HA H 3.991 0.020 . 529 56 56 LEU HB2 H 2.095 0.020 . 530 56 56 LEU HB3 H 1.641 0.020 . 531 56 56 LEU HG H 1.841 0.020 . 532 56 56 LEU HD1 H 0.812 0.020 . 533 56 56 LEU HD2 H 0.872 0.020 . 534 56 56 LEU CA C 60.219 0.200 . 535 56 56 LEU CB C 42.163 0.200 . 536 56 56 LEU CG C 27.552 0.200 . 537 56 56 LEU CD1 C 26.461 0.200 . 538 56 56 LEU CD2 C 27.807 0.200 . 539 56 56 LEU N N 123.958 0.200 . 540 57 57 GLU H H 8.060 0.020 . 541 57 57 GLU HA H 4.463 0.020 . 542 57 57 GLU HB2 H 2.253 0.020 . 543 57 57 GLU HB3 H 2.070 0.020 . 544 57 57 GLU HG2 H 2.618 0.020 . 545 57 57 GLU HG3 H 2.386 0.020 . 546 57 57 GLU CB C 29.481 0.200 . 547 57 57 GLU CG C 36.522 0.200 . 548 57 57 GLU N N 115.756 0.200 . 549 58 58 THR H H 8.051 0.020 . 550 58 58 THR HA H 4.414 0.020 . 551 58 58 THR HB H 4.431 0.020 . 552 58 58 THR HG2 H 1.596 0.020 . 553 58 58 THR CA C 64.554 0.200 . 554 58 58 THR CB C 69.722 0.200 . 555 58 58 THR CG2 C 21.681 0.200 . 556 58 58 THR N N 110.639 0.200 . 557 59 59 TYR H H 8.319 0.020 . 558 59 59 TYR HA H 4.371 0.020 . 559 59 59 TYR HB2 H 3.977 0.020 . 560 59 59 TYR HB3 H 3.125 0.020 . 561 59 59 TYR HD1 H 7.359 0.020 . 562 59 59 TYR HD2 H 7.359 0.020 . 563 59 59 TYR HE1 H 6.627 0.020 . 564 59 59 TYR HE2 H 6.627 0.020 . 565 59 59 TYR CB C 36.834 0.200 . 566 59 59 TYR CD1 C 134.263 0.200 . 567 59 59 TYR CE1 C 117.147 0.200 . 568 59 59 TYR N N 121.046 0.200 . 569 60 60 CYS H H 7.621 0.020 . 570 60 60 CYS HA H 5.328 0.020 . 571 60 60 CYS HB2 H 3.241 0.020 . 572 60 60 CYS HB3 H 2.909 0.020 . 573 60 60 CYS CA C 53.289 0.200 . 574 60 60 CYS CB C 34.413 0.200 . 575 60 60 CYS N N 116.571 0.200 . 576 61 61 ALA H H 8.214 0.020 . 577 61 61 ALA HA H 4.282 0.020 . 578 61 61 ALA HB H 1.214 0.020 . 579 61 61 ALA CA C 53.070 0.200 . 580 61 61 ALA CB C 18.750 0.200 . 581 61 61 ALA N N 125.680 0.200 . 582 62 62 THR H H 7.799 0.020 . 583 62 62 THR HA H 4.794 0.020 . 584 62 62 THR HB H 4.294 0.020 . 585 62 62 THR HG2 H 1.379 0.020 . 586 62 62 THR CB C 70.229 0.200 . 587 62 62 THR CG2 C 21.768 0.200 . 588 62 62 THR N N 112.629 0.200 . 589 63 63 PRO HA H 4.550 0.020 . 590 63 63 PRO HB2 H 2.420 0.020 . 591 63 63 PRO HB3 H 2.036 0.020 . 592 63 63 PRO HG2 H 2.161 0.020 . 593 63 63 PRO HG3 H 2.075 0.020 . 594 63 63 PRO HD2 H 3.908 0.020 . 595 63 63 PRO HD3 H 3.844 0.020 . 596 63 63 PRO CB C 32.340 0.200 . 597 63 63 PRO CG C 27.497 0.200 . 598 63 63 PRO CD C 51.216 0.200 . 599 64 64 ALA H H 8.499 0.020 . 600 64 64 ALA HA H 4.356 0.020 . 601 64 64 ALA HB H 1.490 0.020 . 602 64 64 ALA CA C 52.517 0.200 . 603 64 64 ALA CB C 19.434 0.200 . 604 64 64 ALA N N 124.366 0.200 . 605 65 65 LYS H H 8.357 0.020 . 606 65 65 LYS HA H 4.468 0.020 . 607 65 65 LYS HB2 H 1.963 0.020 . 608 65 65 LYS HB3 H 1.869 0.020 . 609 65 65 LYS HG2 H 1.530 0.020 . 610 65 65 LYS HG3 H 1.530 0.020 . 611 65 65 LYS HD2 H 1.804 0.020 . 612 65 65 LYS HD3 H 1.804 0.020 . 613 65 65 LYS HE2 H 3.099 0.020 . 614 65 65 LYS HE3 H 3.099 0.020 . 615 65 65 LYS CB C 33.495 0.200 . 616 65 65 LYS CG C 24.684 0.200 . 617 65 65 LYS CD C 29.236 0.200 . 618 65 65 LYS CE C 42.181 0.200 . 619 65 65 LYS N N 120.744 0.200 . 620 66 66 SER H H 8.450 0.020 . 621 66 66 SER HA H 4.575 0.020 . 622 66 66 SER HB2 H 3.957 0.020 . 623 66 66 SER HB3 H 3.957 0.020 . 624 66 66 SER N N 118.103 0.200 . 625 67 67 GLU H H 8.067 0.020 . 626 67 67 GLU HA H 4.288 0.020 . 627 67 67 GLU HB2 H 2.180 0.020 . 628 67 67 GLU HB3 H 1.997 0.020 . 629 67 67 GLU HG2 H 2.341 0.020 . 630 67 67 GLU HG3 H 2.341 0.020 . 631 67 67 GLU CB C 31.002 0.200 . 632 67 67 GLU N N 127.346 0.200 . stop_ save_