data_15729 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of Tick Carboxypeptidase Inhibitor at pH 3.5 ; _BMRB_accession_number 15729 _BMRB_flat_file_name bmr15729.str _Entry_type original _Submission_date 2008-04-15 _Accession_date 2008-04-15 _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 Pantoja-Uceda David . . 2 Blanco Francsico . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 362 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-02 update BMRB 'edit assembly name' 2008-07-15 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The NMR structure and dynamics of the two-domain tick carboxypeptidase inhibitor reveal flexibility in its free form and stiffness upon binding to human carboxypeptidase B' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18558717 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pantoja-Uceda David . . 2 Arolas 'Joan L.' . . 3 Garcia Pascal . . 4 Lopez-Hernandez Eva . . 5 Padro Daniel . . 6 Aviles 'Francesc X.' . . 7 Blanco 'Francisco J.' . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 47 _Journal_issue 27 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7066 _Page_last 7078 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Tick Carboxypeptidase Inhibitor' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TCI $TCI stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_TCI _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TCI _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 75 _Mol_residue_sequence ; NECVSKGFGCLPQSDCPQEA RLSYGGCSTVCCDLSKLTGC KGKGGECNPLDRQCKELQAE SASCGKGQKCCVWLH ; loop_ _Residue_seq_code _Residue_label 1 ASN 2 GLU 3 CYS 4 VAL 5 SER 6 LYS 7 GLY 8 PHE 9 GLY 10 CYS 11 LEU 12 PRO 13 GLN 14 SER 15 ASP 16 CYS 17 PRO 18 GLN 19 GLU 20 ALA 21 ARG 22 LEU 23 SER 24 TYR 25 GLY 26 GLY 27 CYS 28 SER 29 THR 30 VAL 31 CYS 32 CYS 33 ASP 34 LEU 35 SER 36 LYS 37 LEU 38 THR 39 GLY 40 CYS 41 LYS 42 GLY 43 LYS 44 GLY 45 GLY 46 GLU 47 CYS 48 ASN 49 PRO 50 LEU 51 ASP 52 ARG 53 GLN 54 CYS 55 LYS 56 GLU 57 LEU 58 GLN 59 ALA 60 GLU 61 SER 62 ALA 63 SER 64 CYS 65 GLY 66 LYS 67 GLY 68 GLN 69 LYS 70 CYS 71 CYS 72 VAL 73 TRP 74 LEU 75 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-07 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 15372 TCI 100.00 75 100.00 100.00 3.76e-44 BMRB 15730 "intermediate IIIa of Tick Carboxypeptidase Inhibitor" 52.00 39 100.00 100.00 1.81e-17 BMRB 15731 "intermediate IIIb" 52.00 39 100.00 100.00 2.78e-17 PDB 1ZLH "Crystal Structure Of The Tick Carboxypeptidase Inhibitor In Complex With Bovine Carboxypeptidase A" 100.00 75 100.00 100.00 3.76e-44 PDB 1ZLI "Crystal Structure Of The Tick Carboxypeptidase Inhibitor In Complex With Human Carboxypeptidase B" 100.00 75 100.00 100.00 3.76e-44 PDB 2JTO "Solution Structure Of Tick Carboxypeptidase Inhibitor" 100.00 75 100.00 100.00 3.76e-44 PDB 2K2X "Solution Structure Of Tick Carboxypeptidase Inhibitor At Ph 3.5" 100.00 75 100.00 100.00 3.76e-44 PDB 2K2Y "Solution Structure Of The Folded Domain Of Intermediate Iiia Of Tick Carboxypeptidase Inhibitor" 52.00 39 100.00 100.00 1.81e-17 PDB 2K2Z "Solution Structure Of The Folded Domain Of Intermediate Iiib Of Tick Carboxypeptidase Inhibitor" 52.00 39 100.00 100.00 2.78e-17 PDB 3D4U "Bovine Thrombin-Activatable Fibrinolysis Inhibitor (Tafia) In Complex With Tick-Derived Carboxypeptidase Inhibitor." 98.67 74 100.00 100.00 7.05e-43 PDB 3LMS "Structure Of Human Activated Thrombin-Activatable Fibrinolys Inhibitor, Tafia, In Complex With Tick-Derived Funnelin Inh Tci." 98.67 74 100.00 100.00 7.05e-43 PDB 3OSL "Structure Of Bovine Thrombin-Activatable Fibrinolysis Inhibitor In Complex With Tick Carboxypeptidase Inhibitor" 98.67 74 100.00 100.00 7.05e-43 GB AAW72225 "carboxypeptidase inhibitor precursor [Rhipicephalus bursa]" 100.00 97 100.00 100.00 2.15e-45 SP Q5EPH2 "RecName: Full=Carboxypeptidase inhibitor; AltName: Full=TCI; Flags: Precursor" 100.00 97 100.00 100.00 2.15e-45 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TCI . 67831 Eukaryota Metazoa Rhipicephalus bursa 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 $TCI 'recombinant technology' . Escherichia coli . pBAT-4-OmpA 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 $TCI 1.00 mM 'natural abundance' D2O 5 % . H2O 95 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 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' . . M pH 3.5 . 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name TCI _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 ASN HA H 3.981 . 1 2 1 1 ASN HB2 H 3.096 . 2 3 1 1 ASN HB3 H 2.891 . 2 4 1 1 ASN HD21 H 7.653 . 2 5 1 1 ASN HD22 H 5.670 . 2 6 2 2 GLU H H 9.082 . 1 7 2 2 GLU HA H 3.884 . 1 8 2 2 GLU HB2 H 2.101 . 2 9 2 2 GLU HB3 H 2.011 . 2 10 2 2 GLU HG3 H 2.295 . 2 11 3 3 CYS H H 8.506 . 1 12 3 3 CYS HA H 3.924 . 1 13 3 3 CYS HB2 H 3.109 . 2 14 3 3 CYS HB3 H 2.946 . 2 15 4 4 VAL H H 7.233 . 1 16 4 4 VAL HA H 3.899 . 1 17 4 4 VAL HB H 1.633 . 1 18 4 4 VAL HG1 H 0.946 . 2 19 4 4 VAL HG2 H 0.888 . 2 20 5 5 SER H H 8.548 . 1 21 5 5 SER HA H 4.116 . 1 22 5 5 SER HB2 H 3.865 . 2 23 5 5 SER HB3 H 3.865 . 2 24 6 6 LYS H H 7.603 . 1 25 6 6 LYS HA H 4.022 . 1 26 6 6 LYS HB2 H 1.745 . 2 27 6 6 LYS HB3 H 1.640 . 2 28 6 6 LYS HD2 H 1.222 . 2 29 6 6 LYS HD3 H 0.995 . 2 30 6 6 LYS HE2 H 2.656 . 2 31 6 6 LYS HE3 H 2.726 . 2 32 6 6 LYS HG2 H 1.123 . 2 33 6 6 LYS HG3 H 0.661 . 2 34 7 7 GLY H H 7.710 . 1 35 7 7 GLY HA2 H 3.755 . 2 36 7 7 GLY HA3 H 3.484 . 2 37 8 8 PHE H H 7.575 . 1 38 8 8 PHE HA H 5.043 . 1 39 8 8 PHE HB2 H 3.518 . 2 40 8 8 PHE HB3 H 2.832 . 2 41 8 8 PHE HD1 H 7.115 . 3 42 8 8 PHE HD2 H 7.115 . 3 43 8 8 PHE HE1 H 7.210 . 3 44 8 8 PHE HE2 H 7.210 . 3 45 9 9 GLY H H 7.688 . 1 46 9 9 GLY HA2 H 4.478 . 2 47 9 9 GLY HA3 H 3.712 . 2 48 10 10 CYS H H 8.511 . 1 49 10 10 CYS HA H 5.537 . 1 50 10 10 CYS HB2 H 2.987 . 2 51 10 10 CYS HB3 H 2.570 . 2 52 11 11 LEU H H 9.178 . 1 53 11 11 LEU HA H 4.891 . 1 54 11 11 LEU HB2 H 1.195 . 2 55 11 11 LEU HB3 H 1.399 . 2 56 11 11 LEU HD1 H 1.057 . 2 57 11 11 LEU HD2 H 0.939 . 2 58 11 11 LEU HG H 1.513 . 1 59 12 12 PRO HA H 4.266 . 1 60 12 12 PRO HB2 H 2.341 . 2 61 12 12 PRO HD2 H 3.766 . 2 62 12 12 PRO HD3 H 3.483 . 2 63 12 12 PRO HG2 H 1.911 . 2 64 12 12 PRO HG3 H 1.985 . 2 65 13 13 GLN H H 9.330 . 1 66 13 13 GLN HA H 3.628 . 1 67 13 13 GLN HB2 H 1.992 . 2 68 13 13 GLN HB3 H 1.940 . 2 69 13 13 GLN HE21 H 6.902 . 2 70 13 13 GLN HE22 H 7.359 . 2 71 13 13 GLN HG2 H 2.351 . 2 72 13 13 GLN HG3 H 2.179 . 2 73 14 14 SER H H 8.241 . 1 74 14 14 SER HA H 3.965 . 1 75 14 14 SER HB2 H 3.799 . 2 76 14 14 SER HB3 H 3.733 . 2 77 15 15 ASP H H 7.798 . 1 78 15 15 ASP HA H 4.792 . 1 79 15 15 ASP HB2 H 2.982 . 2 80 15 15 ASP HB3 H 2.570 . 2 81 16 16 CYS H H 7.331 . 1 82 16 16 CYS HA H 5.093 . 1 83 16 16 CYS HB2 H 3.089 . 2 84 16 16 CYS HB3 H 2.211 . 2 85 17 17 PRO HA H 4.378 . 1 86 17 17 PRO HD2 H 3.760 . 2 87 17 17 PRO HD3 H 3.421 . 2 88 17 17 PRO HG2 H 1.936 . 2 89 18 18 GLN H H 8.725 . 1 90 18 18 GLN HA H 3.439 . 1 91 18 18 GLN HB2 H 1.933 . 2 92 18 18 GLN HB3 H 1.833 . 2 93 18 18 GLN HG2 H 2.349 . 2 94 18 18 GLN HG3 H 2.033 . 2 95 19 19 GLU H H 8.840 . 1 96 19 19 GLU HA H 4.125 . 1 97 19 19 GLU HB2 H 1.842 . 2 98 19 19 GLU HB3 H 1.933 . 2 99 19 19 GLU HG2 H 2.344 . 2 100 19 19 GLU HG3 H 2.023 . 2 101 20 20 ALA H H 8.171 . 1 102 20 20 ALA HA H 4.404 . 1 103 20 20 ALA HB H 1.378 . 1 104 21 21 ARG H H 7.052 . 1 105 21 21 ARG HA H 4.475 . 1 106 21 21 ARG HB2 H 1.727 . 2 107 21 21 ARG HB3 H 1.727 . 2 108 21 21 ARG HD2 H 2.951 . 2 109 21 21 ARG HD3 H 3.139 . 2 110 21 21 ARG HE H 6.877 . 1 111 21 21 ARG HG2 H 1.830 . 2 112 22 22 LEU H H 8.400 . 1 113 22 22 LEU HA H 4.506 . 1 114 22 22 LEU HB2 H 0.917 . 2 115 22 22 LEU HB3 H 0.917 . 2 116 22 22 LEU HD1 H 0.450 . 2 117 22 22 LEU HD2 H -0.091 . 2 118 22 22 LEU HG H 1.157 . 1 119 23 23 SER H H 8.260 . 1 120 23 23 SER HA H 4.230 . 1 121 23 23 SER HB2 H 3.674 . 2 122 23 23 SER HB3 H 3.633 . 2 123 24 24 TYR H H 6.011 . 1 124 24 24 TYR HA H 4.463 . 1 125 24 24 TYR HB3 H 2.896 . 2 126 24 24 TYR HD1 H 7.052 . 3 127 24 24 TYR HD2 H 7.052 . 3 128 24 24 TYR HE1 H 6.823 . 3 129 24 24 TYR HE2 H 6.823 . 3 130 25 25 GLY H H 8.580 . 1 131 25 25 GLY HA2 H 4.307 . 2 132 25 25 GLY HA3 H 3.877 . 2 133 26 26 GLY H H 8.071 . 1 134 26 26 GLY HA2 H 3.445 . 2 135 26 26 GLY HA3 H 4.705 . 2 136 27 27 CYS H H 8.916 . 1 137 27 27 CYS HA H 4.941 . 1 138 27 27 CYS HB2 H 2.656 . 2 139 27 27 CYS HB3 H 2.577 . 2 140 28 28 SER H H 9.177 . 1 141 28 28 SER HA H 4.441 . 1 142 28 28 SER HB2 H 3.858 . 2 143 28 28 SER HB3 H 3.908 . 2 144 29 29 THR H H 6.806 . 1 145 29 29 THR HA H 4.283 . 1 146 29 29 THR HB H 4.442 . 1 147 29 29 THR HG2 H 1.056 . 1 148 30 30 VAL H H 8.325 . 1 149 30 30 VAL HA H 4.448 . 1 150 30 30 VAL HB H 2.103 . 1 151 30 30 VAL HG1 H 0.946 . 2 152 30 30 VAL HG2 H 0.851 . 2 153 31 31 CYS H H 8.658 . 1 154 31 31 CYS HA H 4.945 . 1 155 31 31 CYS HB2 H 3.001 . 2 156 31 31 CYS HB3 H 2.881 . 2 157 32 32 CYS H H 9.664 . 1 158 32 32 CYS HA H 5.072 . 1 159 32 32 CYS HB2 H 3.019 . 2 160 32 32 CYS HB3 H 2.481 . 2 161 33 33 ASP H H 9.286 . 1 162 33 33 ASP HA H 4.848 . 1 163 33 33 ASP HB2 H 2.892 . 2 164 33 33 ASP HB3 H 2.170 . 2 165 34 34 LEU H H 8.038 . 1 166 34 34 LEU HA H 3.907 . 1 167 34 34 LEU HB2 H 1.854 . 2 168 34 34 LEU HB3 H 1.611 . 2 169 34 34 LEU HD1 H 0.883 . 2 170 34 34 LEU HD2 H 0.789 . 2 171 34 34 LEU HG H 1.756 . 1 172 35 35 SER H H 8.273 . 1 173 35 35 SER HA H 4.283 . 1 174 35 35 SER HB2 H 3.977 . 2 175 35 35 SER HB3 H 3.977 . 2 176 36 36 LYS H H 7.571 . 1 177 36 36 LYS HA H 4.258 . 1 178 36 36 LYS HB2 H 1.703 . 2 179 36 36 LYS HB3 H 1.949 . 2 180 36 36 LYS HG2 H 1.291 . 2 181 36 36 LYS HG3 H 1.377 . 2 182 37 37 LEU H H 7.429 . 1 183 37 37 LEU HA H 4.400 . 1 184 37 37 LEU HB2 H 1.730 . 2 185 37 37 LEU HB3 H 1.540 . 2 186 37 37 LEU HD1 H 0.886 . 2 187 37 37 LEU HD2 H 0.761 . 2 188 38 38 THR H H 7.768 . 1 189 38 38 THR HA H 4.399 . 1 190 38 38 THR HB H 4.192 . 1 191 38 38 THR HG2 H 1.151 . 1 192 39 39 GLY H H 8.278 . 1 193 39 39 GLY HA2 H 3.947 . 2 194 39 39 GLY HA3 H 3.865 . 2 195 40 40 CYS H H 7.885 . 1 196 40 40 CYS HA H 3.879 . 1 197 40 40 CYS HB2 H 2.908 . 2 198 40 40 CYS HB3 H 2.596 . 2 199 41 41 LYS H H 8.438 . 1 200 41 41 LYS HA H 4.327 . 1 201 41 41 LYS HB2 H 1.748 . 2 202 41 41 LYS HB3 H 1.748 . 2 203 41 41 LYS HG2 H 1.461 . 2 204 41 41 LYS HG3 H 1.461 . 2 205 42 42 GLY H H 7.817 . 1 206 42 42 GLY HA2 H 3.887 . 2 207 42 42 GLY HA3 H 3.645 . 2 208 43 43 LYS H H 7.159 . 1 209 43 43 LYS HA H 4.421 . 1 210 43 43 LYS HB2 H 1.994 . 2 211 43 43 LYS HB3 H 1.524 . 2 212 43 43 LYS HG2 H 1.362 . 2 213 43 43 LYS HG3 H 1.293 . 2 214 44 44 GLY H H 7.816 . 1 215 44 44 GLY HA2 H 4.160 . 2 216 44 44 GLY HA3 H 3.791 . 2 217 45 45 GLY H H 7.931 . 1 218 45 45 GLY HA2 H 4.728 . 2 219 45 45 GLY HA3 H 3.210 . 2 220 46 46 GLU H H 8.847 . 1 221 46 46 GLU HA H 4.452 . 1 222 46 46 GLU HB2 H 1.752 . 2 223 46 46 GLU HB3 H 1.640 . 2 224 46 46 GLU HG2 H 2.152 . 2 225 46 46 GLU HG3 H 1.949 . 2 226 47 47 CYS H H 9.242 . 1 227 47 47 CYS HA H 5.274 . 1 228 47 47 CYS HB2 H 2.977 . 2 229 47 47 CYS HB3 H 2.737 . 2 230 48 48 ASN H H 9.635 . 1 231 48 48 ASN HA H 5.187 . 1 232 48 48 ASN HB2 H 2.493 . 2 233 48 48 ASN HB3 H 2.321 . 2 234 48 48 ASN HD21 H 7.025 . 2 235 48 48 ASN HD22 H 6.666 . 2 236 49 49 PRO HA H 4.608 . 1 237 49 49 PRO HB2 H 2.405 . 2 238 49 49 PRO HB3 H 2.405 . 2 239 49 49 PRO HD2 H 3.837 . 2 240 49 49 PRO HD3 H 3.490 . 2 241 49 49 PRO HG2 H 2.026 . 2 242 50 50 LEU H H 7.320 . 1 243 50 50 LEU HA H 3.570 . 1 244 50 50 LEU HB2 H 1.487 . 2 245 50 50 LEU HD1 H 0.805 . 2 246 50 50 LEU HD2 H 0.669 . 2 247 50 50 LEU HG H 1.398 . 1 248 51 51 ASP H H 8.056 . 1 249 51 51 ASP HA H 4.386 . 1 250 51 51 ASP HB2 H 2.949 . 2 251 51 51 ASP HB3 H 2.690 . 2 252 52 52 ARG H H 7.542 . 1 253 52 52 ARG HA H 4.141 . 1 254 52 52 ARG HB2 H 1.767 . 2 255 52 52 ARG HB3 H 1.653 . 2 256 52 52 ARG HG3 H 1.536 . 2 257 53 53 GLN H H 8.846 . 1 258 53 53 GLN HA H 4.383 . 1 259 53 53 GLN HB2 H 1.830 . 2 260 53 53 GLN HB3 H 1.942 . 2 261 53 53 GLN HG2 H 2.348 . 2 262 53 53 GLN HG3 H 2.266 . 2 263 54 54 CYS H H 8.038 . 1 264 54 54 CYS HA H 4.721 . 1 265 54 54 CYS HB2 H 3.288 . 2 266 54 54 CYS HB3 H 2.832 . 2 267 55 55 LYS H H 8.596 . 1 268 55 55 LYS HA H 4.264 . 1 269 55 55 LYS HB2 H 1.753 . 2 270 55 55 LYS HB3 H 1.605 . 2 271 55 55 LYS HG2 H 1.299 . 2 272 55 55 LYS HG3 H 1.183 . 2 273 56 56 GLU H H 8.483 . 1 274 56 56 GLU HA H 4.655 . 1 275 56 56 GLU HB2 H 1.849 . 2 276 56 56 GLU HG2 H 2.199 . 2 277 57 57 LEU H H 8.539 . 1 278 57 57 LEU HA H 4.513 . 1 279 57 57 LEU HB3 H 1.152 . 2 280 57 57 LEU HD2 H 0.716 . 2 281 57 57 LEU HG H 1.399 . 1 282 58 58 GLN H H 8.172 . 1 283 58 58 GLN HA H 3.901 . 1 284 58 58 GLN HB2 H 2.015 . 2 285 58 58 GLN HB3 H 1.918 . 2 286 58 58 GLN HG2 H 2.341 . 2 287 59 59 ALA H H 8.822 . 1 288 59 59 ALA HA H 4.122 . 1 289 59 59 ALA HB H 1.333 . 1 290 60 60 GLU H H 7.561 . 1 291 60 60 GLU HA H 4.850 . 1 292 60 60 GLU HB2 H 1.778 . 2 293 60 60 GLU HG2 H 2.027 . 2 294 60 60 GLU HG3 H 2.133 . 2 295 61 61 SER H H 7.913 . 1 296 61 61 SER HA H 4.091 . 1 297 61 61 SER HB2 H 4.049 . 2 298 62 62 ALA H H 8.851 . 1 299 62 62 ALA HA H 4.138 . 1 300 62 62 ALA HB H 1.350 . 1 301 63 63 SER H H 7.731 . 1 302 63 63 SER HA H 4.259 . 1 303 63 63 SER HB2 H 4.089 . 2 304 63 63 SER HB3 H 4.035 . 2 305 64 64 CYS H H 7.686 . 1 306 64 64 CYS HA H 4.637 . 1 307 64 64 CYS HB2 H 2.957 . 2 308 64 64 CYS HB3 H 2.758 . 2 309 65 65 GLY H H 7.444 . 1 310 65 65 GLY HA2 H 4.124 . 2 311 65 65 GLY HA3 H 3.776 . 2 312 66 66 LYS H H 8.184 . 1 313 66 66 LYS HA H 3.993 . 1 314 66 66 LYS HB2 H 1.706 . 2 315 66 66 LYS HB3 H 1.706 . 2 316 67 67 GLY H H 9.206 . 1 317 67 67 GLY HA2 H 4.115 . 2 318 67 67 GLY HA3 H 3.611 . 2 319 68 68 GLN H H 7.736 . 1 320 68 68 GLN HA H 5.062 . 1 321 68 68 GLN HB2 H 1.796 . 2 322 68 68 GLN HB3 H 1.645 . 2 323 68 68 GLN HG2 H 2.058 . 2 324 68 68 GLN HG3 H 1.936 . 2 325 69 69 LYS H H 9.315 . 1 326 69 69 LYS HA H 4.589 . 1 327 69 69 LYS HB2 H 1.548 . 2 328 69 69 LYS HB3 H 1.648 . 2 329 69 69 LYS HG2 H 0.894 . 2 330 69 69 LYS HG3 H 1.031 . 2 331 70 70 CYS H H 8.938 . 1 332 70 70 CYS HA H 4.841 . 1 333 70 70 CYS HB2 H 3.147 . 2 334 70 70 CYS HB3 H 2.496 . 2 335 71 71 CYS H H 8.774 . 1 336 71 71 CYS HA H 5.075 . 1 337 71 71 CYS HB2 H 2.734 . 2 338 72 72 VAL H H 8.577 . 1 339 72 72 VAL HA H 4.026 . 1 340 72 72 VAL HB H 1.865 . 1 341 72 72 VAL HG1 H 0.788 . 2 342 72 72 VAL HG2 H 0.712 . 2 343 73 73 TRP H H 8.588 . 1 344 73 73 TRP HA H 4.754 . 1 345 73 73 TRP HB2 H 3.231 . 2 346 73 73 TRP HB3 H 2.893 . 2 347 73 73 TRP HD1 H 7.074 . 1 348 73 73 TRP HE1 H 9.916 . 1 349 73 73 TRP HE3 H 7.515 . 1 350 73 73 TRP HH2 H 7.043 . 1 351 73 73 TRP HZ2 H 7.260 . 1 352 73 73 TRP HZ3 H 6.969 . 1 353 74 74 LEU H H 8.198 . 1 354 74 74 LEU HA H 4.232 . 1 355 74 74 LEU HB2 H 1.475 . 2 356 74 74 LEU HB3 H 1.420 . 2 357 74 74 LEU HD1 H 0.723 . 2 358 74 74 LEU HD2 H 0.791 . 2 359 75 75 HIS H H 7.883 . 1 360 75 75 HIS HA H 4.313 . 1 361 75 75 HIS HB2 H 2.966 . 2 362 75 75 HIS HB3 H 2.900 . 2 stop_ save_