data_16466 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure and functional characterization of human plasminogen kringle 5 ; _BMRB_accession_number 16466 _BMRB_flat_file_name bmr16466.str _Entry_type original _Submission_date 2009-08-21 _Accession_date 2009-08-21 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Battistel Marcos D. . 2 Grishaev Alexander . . 3 An 'Seong Soo' A. . 4 Castellino Francis J. . 5 Llinas Miguel . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 421 "15N chemical shifts" 95 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-03 update BMRB 'edit assembly name' 2009-12-11 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure and functional characterization of human plasminogen kringle 5.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19821587 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Battistel Marcos D. . 2 Grishaev Alexander . . 3 An 'Seong Soo A' . . 4 Castellino Francis J. . 5 Llinas Miguel . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 48 _Journal_issue 43 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10208 _Page_last 10219 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'plasminogen kringle 5' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label rK5 $rK5 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_rK5 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common rK5 _Molecular_mass 9569.646 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 86 _Mol_residue_sequence ; SNADCMFGNGKGYRGKRVTT VTGTPCQDWAAQEPHRHSIF TPETNPRAGLEKNYCRNPDG DVGGPWCYTTNPRKLYDYCD VPQCAA ; loop_ _Residue_seq_code _Residue_label 1 SER 2 ASN 3 ALA 4 ASP 5 CYS 6 MET 7 PHE 8 GLY 9 ASN 10 GLY 11 LYS 12 GLY 13 TYR 14 ARG 15 GLY 16 LYS 17 ARG 18 VAL 19 THR 20 THR 21 VAL 22 THR 23 GLY 24 THR 25 PRO 26 CYS 27 GLN 28 ASP 29 TRP 30 ALA 31 ALA 32 GLN 33 GLU 34 PRO 35 HIS 36 ARG 37 HIS 38 SER 39 ILE 40 PHE 41 THR 42 PRO 43 GLU 44 THR 45 ASN 46 PRO 47 ARG 48 ALA 49 GLY 50 LEU 51 GLU 52 LYS 53 ASN 54 TYR 55 CYS 56 ARG 57 ASN 58 PRO 59 ASP 60 GLY 61 ASP 62 VAL 63 GLY 64 GLY 65 PRO 66 TRP 67 CYS 68 TYR 69 THR 70 THR 71 ASN 72 PRO 73 ARG 74 LYS 75 LEU 76 TYR 77 ASP 78 TYR 79 CYS 80 ASP 81 VAL 82 PRO 83 GLN 84 CYS 85 ALA 86 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 PDB 2KNF "Solution Structure And Functional Characterization Of Human Plasminogen Kringle 5" 100.00 86 100.00 100.00 5.10e-57 PDB 5HPG "Structure And Ligand Determinants Of The Recombinant Kringle 5 Domain Of Human Plasminogen" 96.51 84 100.00 100.00 9.72e-55 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $rK5 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 _Variant _Vector_name $rK5 'recombinant technology' . Pichia pastoris GS115 (Met+) 'not applicable' 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 D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' AMCHA 11 mM 'natural abundance' $rK5 2.2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'chemical shift assignment' refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _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_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_HNHA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _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' 0.1 . M pH 5.1 . 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 dioxane H 1 'methylene protons' ppm 3.75 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 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' '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-1H NOESY' '3D HNHA' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' 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 rK5 _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 SER H H 8.397 0.000 1 2 1 1 SER HA H 4.250 0.033 1 3 1 1 SER HB2 H 4.777 0.019 2 4 1 1 SER N N 123.564 0.122 1 5 2 2 ASN H H 8.147 0.002 1 6 2 2 ASN HA H 4.619 0.019 1 7 2 2 ASN HB2 H 2.661 0.045 2 8 2 2 ASN HD21 H 6.878 0.004 2 9 2 2 ASN HD22 H 7.519 0.001 2 10 2 2 ASN N N 117.923 0.165 1 11 2 2 ASN ND2 N 112.241 0.120 1 12 3 3 ALA H H 8.340 0.001 1 13 3 3 ALA HA H 4.234 0.005 1 14 3 3 ALA HB H 1.350 0.005 1 15 3 3 ALA N N 124.095 0.136 1 16 4 4 ASP H H 8.408 0.001 1 17 4 4 ASP HA H 4.825 0.016 1 18 4 4 ASP HB2 H 2.412 0.016 2 19 4 4 ASP HB3 H 2.958 0.021 2 20 4 4 ASP N N 120.996 0.170 1 21 5 5 CYS H H 8.035 0.001 1 22 5 5 CYS HA H 4.947 0.000 1 23 5 5 CYS HB2 H 2.908 0.001 2 24 5 5 CYS N N 118.050 0.146 1 25 6 6 MET H H 9.169 0.001 1 26 6 6 MET HA H 5.097 0.001 1 27 6 6 MET HB2 H 1.380 0.013 2 28 6 6 MET HB3 H 2.103 0.006 2 29 6 6 MET N N 117.506 0.006 1 30 7 7 PHE H H 9.290 0.002 1 31 7 7 PHE HA H 4.961 0.004 1 32 7 7 PHE HB2 H 2.847 0.001 2 33 7 7 PHE HB3 H 3.122 0.004 2 34 7 7 PHE HD1 H 7.305 0.016 3 35 7 7 PHE HD2 H 7.305 0.016 3 36 7 7 PHE HE1 H 7.246 0.001 3 37 7 7 PHE HE2 H 7.246 0.001 3 38 7 7 PHE HZ H 7.149 0.001 1 39 7 7 PHE N N 119.609 0.054 1 40 8 8 GLY H H 9.314 0.003 1 41 8 8 GLY HA2 H 3.817 0.001 . 42 8 8 GLY HA3 H 4.038 0.011 2 43 8 8 GLY N N 115.285 0.028 1 44 9 9 ASN H H 8.563 0.003 1 45 9 9 ASN HA H 4.788 0.002 1 46 9 9 ASN HB2 H 2.828 0.007 2 47 9 9 ASN HB3 H 3.044 0.006 2 48 9 9 ASN HD21 H 6.825 0.001 2 49 9 9 ASN HD22 H 6.878 0.001 2 50 9 9 ASN N N 121.190 0.035 1 51 9 9 ASN ND2 N 109.608 0.035 1 52 10 10 GLY H H 8.650 0.002 1 53 10 10 GLY HA2 H 3.972 0.010 . 54 10 10 GLY HA3 H 4.244 0.000 2 55 10 10 GLY N N 104.975 0.034 1 56 11 11 LYS H H 8.616 0.001 1 57 11 11 LYS HA H 4.400 0.001 1 58 11 11 LYS HB2 H 1.932 0.001 2 59 11 11 LYS HD2 H 1.777 0.001 2 60 11 11 LYS HG2 H 1.645 0.023 2 61 11 11 LYS N N 124.787 0.146 1 62 12 12 GLY H H 8.674 0.001 1 63 12 12 GLY HA2 H 3.717 0.005 . 64 12 12 GLY HA3 H 4.254 0.001 2 65 12 12 GLY N N 102.671 0.163 1 66 13 13 TYR H H 7.632 0.001 1 67 13 13 TYR HA H 4.456 0.001 1 68 13 13 TYR HB2 H 3.357 0.274 2 69 13 13 TYR HB3 H 3.192 0.047 2 70 13 13 TYR HD1 H 7.250 0.012 3 71 13 13 TYR HD2 H 7.250 0.012 3 72 13 13 TYR HE1 H 6.896 0.014 3 73 13 13 TYR HE2 H 6.896 0.014 3 74 13 13 TYR N N 120.588 0.161 1 75 14 14 ARG H H 9.249 0.002 1 76 14 14 ARG HA H 4.109 0.006 1 77 14 14 ARG HB2 H 1.954 0.005 2 78 14 14 ARG HE H 6.906 0.003 1 79 14 14 ARG HG2 H 1.490 0.023 2 80 14 14 ARG N N 131.346 0.029 1 81 14 14 ARG NE N 104.870 0.066 1 82 15 15 GLY H H 4.280 0.006 1 83 15 15 GLY HA2 H 3.509 0.025 . 84 15 15 GLY HA3 H 3.709 0.010 2 85 15 15 GLY N N 104.876 0.029 1 86 16 16 LYS H H 8.781 0.000 1 87 16 16 LYS HA H 4.167 0.011 1 88 16 16 LYS HB2 H 1.187 0.001 2 89 16 16 LYS HB3 H 2.036 0.001 2 90 16 16 LYS HD2 H 0.698 0.006 2 91 16 16 LYS HE2 H 2.926 0.031 2 92 16 16 LYS HG2 H 1.486 0.001 2 93 16 16 LYS N N 116.399 0.008 1 94 17 17 ARG H H 7.493 0.000 1 95 17 17 ARG HA H 4.360 0.000 1 96 17 17 ARG HB2 H 1.791 0.000 2 97 17 17 ARG HB3 H 2.093 0.003 2 98 17 17 ARG HD2 H 3.545 0.011 2 99 17 17 ARG HD3 H 4.159 0.005 2 100 17 17 ARG HE H 8.336 0.004 1 101 17 17 ARG HG2 H 1.282 0.011 2 102 17 17 ARG N N 121.452 0.009 1 103 17 17 ARG NE N 118.997 0.160 1 104 18 18 VAL H H 8.298 0.000 1 105 18 18 VAL HA H 5.005 0.001 1 106 18 18 VAL HB H 2.721 0.006 1 107 18 18 VAL HG1 H 0.908 0.004 . 108 18 18 VAL HG2 H 0.978 0.019 . 109 18 18 VAL N N 113.240 0.078 1 110 19 19 THR H H 7.209 0.000 1 111 19 19 THR HA H 5.101 0.004 1 112 19 19 THR HB H 3.823 0.013 1 113 19 19 THR HG2 H 1.073 0.011 . 114 19 19 THR N N 111.368 0.074 1 115 20 20 THR H H 8.518 0.004 1 116 20 20 THR HA H 4.605 0.002 1 117 20 20 THR HB H 3.889 0.020 1 118 20 20 THR HG2 H 1.194 0.003 . 119 20 20 THR N N 110.279 0.058 1 120 21 21 VAL H H 9.180 0.001 1 121 21 21 VAL HA H 4.049 0.000 1 122 21 21 VAL HB H 2.094 0.007 1 123 21 21 VAL HG1 H 1.005 0.002 . 124 21 21 VAL HG2 H 1.124 0.097 . 125 21 21 VAL N N 116.629 0.074 1 126 22 22 THR H H 7.376 0.004 1 127 22 22 THR HA H 4.521 0.025 1 128 22 22 THR HG2 H 1.252 0.015 . 129 22 22 THR N N 108.221 0.002 1 130 23 23 GLY H H 8.345 0.001 1 131 23 23 GLY HA2 H 3.609 0.001 . 132 23 23 GLY HA3 H 4.360 0.018 2 133 23 23 GLY N N 110.656 0.129 1 134 24 24 THR H H 7.330 0.001 1 135 24 24 THR HA H 4.419 0.012 1 136 24 24 THR HB H 3.911 0.003 1 137 24 24 THR HG2 H 1.383 0.003 . 138 24 24 THR N N 119.053 0.148 1 139 25 25 PRO HA H 4.601 0.000 1 140 25 25 PRO HB2 H 2.292 0.296 2 141 25 25 PRO HB3 H 2.507 0.003 2 142 25 25 PRO HG2 H 1.907 0.001 2 143 26 26 CYS H H 8.451 0.002 1 144 26 26 CYS HA H 4.715 0.017 1 145 26 26 CYS HB2 H 2.716 0.001 2 146 26 26 CYS HB3 H 3.078 0.001 2 147 26 26 CYS N N 123.739 0.083 1 148 27 27 GLN H H 9.557 0.004 1 149 27 27 GLN HA H 3.946 0.006 1 150 27 27 GLN HB2 H 1.224 0.005 2 151 27 27 GLN HB3 H 1.632 0.012 2 152 27 27 GLN HE21 H 5.861 0.002 2 153 27 27 GLN HE22 H 7.325 0.008 2 154 27 27 GLN HG2 H 2.099 0.200 2 155 27 27 GLN HG3 H 2.605 0.028 2 156 27 27 GLN N N 126.620 0.158 1 157 27 27 GLN NE2 N 108.239 0.040 1 158 28 28 ASP H H 8.849 0.002 1 159 28 28 ASP HA H 4.419 0.003 1 160 28 28 ASP HB2 H 2.534 0.003 2 161 28 28 ASP HB3 H 2.581 0.013 2 162 28 28 ASP N N 126.815 0.178 1 163 29 29 TRP H H 7.982 0.002 1 164 29 29 TRP HA H 4.198 0.037 1 165 29 29 TRP HB2 H 1.265 0.021 2 166 29 29 TRP HB3 H 2.931 0.003 2 167 29 29 TRP HD1 H 7.245 0.008 1 168 29 29 TRP HE1 H 11.918 0.001 1 169 29 29 TRP HE3 H 8.264 0.003 1 170 29 29 TRP HH2 H 5.159 0.003 1 171 29 29 TRP HZ2 H 7.633 0.003 1 172 29 29 TRP HZ3 H 6.896 0.003 1 173 29 29 TRP N N 123.876 0.104 1 174 29 29 TRP NE1 N 132.638 0.042 1 175 30 30 ALA H H 9.098 0.001 1 176 30 30 ALA HA H 4.334 0.011 1 177 30 30 ALA HB H 1.570 0.003 . 178 30 30 ALA N N 114.831 0.096 1 179 31 31 ALA H H 7.855 0.001 1 180 31 31 ALA HA H 4.604 0.001 1 181 31 31 ALA HB H 1.761 0.002 . 182 31 31 ALA N N 119.366 0.132 1 183 32 32 GLN H H 6.836 0.001 1 184 32 32 GLN HA H 4.254 0.005 1 185 32 32 GLN HB2 H 1.710 0.043 2 186 32 32 GLN HB3 H 1.854 0.008 2 187 32 32 GLN HE21 H 6.630 0.001 2 188 32 32 GLN HE22 H 7.652 0.006 2 189 32 32 GLN HG2 H 2.085 0.006 2 190 32 32 GLN HG3 H 2.181 0.034 2 191 32 32 GLN N N 115.145 0.128 1 192 32 32 GLN NE2 N 113.445 0.037 1 193 33 33 GLU H H 8.729 0.000 1 194 33 33 GLU HA H 4.464 0.009 1 195 33 33 GLU HB2 H 1.443 0.008 2 196 33 33 GLU HB3 H 2.088 0.008 2 197 33 33 GLU HG2 H 2.348 0.005 2 198 33 33 GLU HG3 H 2.683 0.005 2 199 33 33 GLU N N 118.546 0.126 1 200 34 34 PRO HA H 4.507 0.006 1 201 34 34 PRO HB2 H 2.403 0.003 2 202 34 34 PRO HD2 H 3.339 0.003 2 203 34 34 PRO HG2 H 1.821 0.006 2 204 35 35 HIS H H 9.736 0.004 1 205 35 35 HIS HA H 4.861 0.024 1 206 35 35 HIS HB2 H 2.917 0.008 2 207 35 35 HIS HB3 H 3.366 0.013 2 208 35 35 HIS N N 117.871 0.031 1 209 36 36 ARG H H 9.255 0.004 1 210 36 36 ARG HA H 4.368 0.001 1 211 36 36 ARG HD2 H 3.840 0.033 2 212 36 36 ARG N N 119.886 0.010 1 213 37 37 HIS H H 8.487 0.004 1 214 37 37 HIS HA H 4.969 0.000 1 215 37 37 HIS HB2 H 2.765 0.002 2 216 37 37 HIS HB3 H 3.071 0.001 2 217 37 37 HIS HD1 H 11.580 0.001 1 218 37 37 HIS HD2 H 7.104 0.001 1 219 37 37 HIS HE1 H 9.555 0.008 1 220 37 37 HIS N N 118.654 0.124 1 221 37 37 HIS ND1 N 103.266 0.008 1 222 38 38 SER H H 8.609 0.001 1 223 38 38 SER HA H 4.516 0.023 1 224 38 38 SER HB2 H 1.826 0.006 2 225 38 38 SER HB3 H 3.284 0.001 2 226 38 38 SER N N 126.261 0.030 1 227 39 39 ILE H H 8.191 0.014 1 228 39 39 ILE HA H 5.197 0.013 1 229 39 39 ILE HB H 2.259 0.003 1 230 39 39 ILE HD1 H 0.863 0.003 . 231 39 39 ILE HG12 H 0.898 0.001 2 232 39 39 ILE HG2 H 1.348 0.017 . 233 39 39 ILE N N 106.468 0.129 1 234 40 40 PHE H H 8.158 0.007 1 235 40 40 PHE HA H 4.099 0.005 1 236 40 40 PHE HB2 H 3.413 0.004 2 237 40 40 PHE HB3 H 4.360 0.009 2 238 40 40 PHE HD1 H 7.377 0.015 3 239 40 40 PHE HD2 H 7.377 0.015 3 240 40 40 PHE HE1 H 7.442 0.003 3 241 40 40 PHE HE2 H 7.442 0.003 3 242 40 40 PHE HZ H 7.392 0.003 1 243 40 40 PHE N N 116.320 0.149 1 244 41 41 THR H H 7.254 0.005 1 245 41 41 THR HA H 4.503 0.001 1 246 41 41 THR HB H 3.383 0.014 1 247 41 41 THR N N 113.915 0.014 1 248 42 42 PRO HA H 4.166 0.092 1 249 42 42 PRO HB2 H 2.328 0.093 2 250 42 42 PRO HB3 H 2.326 0.073 2 251 42 42 PRO HD2 H 2.554 0.013 2 252 42 42 PRO HD3 H 3.725 0.007 2 253 42 42 PRO HG2 H 1.758 0.003 2 254 43 43 GLU H H 7.824 0.004 1 255 43 43 GLU HA H 4.161 0.006 1 256 43 43 GLU HB2 H 1.992 0.006 2 257 43 43 GLU HB3 H 2.284 0.003 2 258 43 43 GLU N N 112.032 0.121 1 259 44 44 THR H H 7.859 0.006 1 260 44 44 THR HA H 4.213 0.008 1 261 44 44 THR N N 109.971 0.091 1 262 45 45 ASN H H 7.828 0.004 1 263 45 45 ASN HA H 5.358 0.002 1 264 45 45 ASN HB2 H 2.427 0.001 2 265 45 45 ASN HB3 H 2.631 0.004 2 266 45 45 ASN HD21 H 7.363 0.005 2 267 45 45 ASN HD22 H 8.134 0.001 2 268 45 45 ASN N N 118.292 0.114 1 269 45 45 ASN ND2 N 114.809 0.031 1 270 46 46 PRO HD2 H 3.321 0.000 2 271 46 46 PRO HD3 H 3.594 0.002 2 272 46 46 PRO HG2 H 1.578 0.375 2 273 47 47 ARG H H 8.778 0.001 1 274 47 47 ARG HA H 4.594 0.006 1 275 47 47 ARG HB2 H 1.752 0.001 2 276 47 47 ARG HB3 H 2.100 0.005 2 277 47 47 ARG HD2 H 3.218 0.003 2 278 47 47 ARG HD3 H 4.788 0.004 2 279 47 47 ARG HE H 7.297 0.001 1 280 47 47 ARG HG2 H 1.584 0.032 2 281 47 47 ARG N N 117.742 0.128 1 282 47 47 ARG NE N 116.961 0.037 1 283 48 48 ALA H H 7.139 0.003 1 284 48 48 ALA HA H 4.439 0.002 1 285 48 48 ALA HB H 1.342 0.008 . 286 48 48 ALA N N 119.525 0.117 1 287 49 49 GLY H H 8.256 0.001 1 288 49 49 GLY HA2 H 3.510 0.005 . 289 49 49 GLY HA3 H 3.842 0.001 2 290 49 49 GLY N N 108.423 0.132 1 291 50 50 LEU H H 9.144 0.001 1 292 50 50 LEU HA H 3.268 0.000 1 293 50 50 LEU HB2 H 0.412 0.003 2 294 50 50 LEU HB3 H 1.597 0.001 2 295 50 50 LEU HD1 H -1.089 0.004 . 296 50 50 LEU HD2 H 0.366 0.005 . 297 50 50 LEU HG H 1.083 0.006 1 298 50 50 LEU N N 121.605 0.007 1 299 51 51 GLU H H 7.651 0.001 1 300 51 51 GLU HA H 4.504 0.006 1 301 51 51 GLU HB2 H 1.958 0.021 2 302 51 51 GLU HB3 H 2.138 0.084 2 303 51 51 GLU N N 124.470 0.055 1 304 52 52 LYS H H 8.878 0.004 1 305 52 52 LYS HA H 3.618 0.002 1 306 52 52 LYS HB2 H 1.061 0.002 2 307 52 52 LYS HB3 H 1.370 0.013 2 308 52 52 LYS HG2 H 1.628 0.006 2 309 52 52 LYS N N 118.010 0.062 1 310 53 53 ASN H H 7.874 0.001 1 311 53 53 ASN HA H 4.574 0.001 1 312 53 53 ASN HB2 H 2.258 0.003 2 313 53 53 ASN HB3 H 2.942 0.008 2 314 53 53 ASN HD21 H 6.576 0.001 2 315 53 53 ASN HD22 H 7.529 0.003 2 316 53 53 ASN N N 122.833 0.002 1 317 53 53 ASN ND2 N 107.859 0.121 1 318 54 54 TYR H H 7.425 0.001 1 319 54 54 TYR HA H 4.992 0.006 1 320 54 54 TYR HB2 H 2.726 0.003 2 321 54 54 TYR HB3 H 3.322 0.025 2 322 54 54 TYR HD1 H 7.032 0.001 3 323 54 54 TYR HD2 H 7.032 0.001 3 324 54 54 TYR HE1 H 6.710 0.016 3 325 54 54 TYR HE2 H 6.710 0.016 3 326 54 54 TYR N N 112.865 0.017 1 327 55 55 CYS H H 8.917 0.001 1 328 55 55 CYS HA H 4.488 0.013 1 329 55 55 CYS HB2 H 2.395 0.003 2 330 55 55 CYS HB3 H 3.380 0.012 2 331 55 55 CYS N N 118.745 0.163 1 332 56 56 ARG H H 9.470 0.000 1 333 56 56 ARG HA H 4.862 0.015 1 334 56 56 ARG HB2 H 1.317 0.013 2 335 56 56 ARG HD2 H 3.282 0.003 2 336 56 56 ARG HD3 H 3.279 0.009 2 337 56 56 ARG HE H 7.216 0.001 1 338 56 56 ARG HG2 H 1.824 0.008 2 339 56 56 ARG HG3 H 1.801 0.049 2 340 56 56 ARG N N 123.525 0.007 1 341 56 56 ARG NE N 117.383 0.004 1 342 57 57 ASN H H 8.417 0.003 1 343 57 57 ASN HA H 5.540 0.003 1 344 57 57 ASN HB2 H 1.888 0.001 2 345 57 57 ASN HB3 H 2.987 0.007 2 346 57 57 ASN HD21 H 7.368 0.001 2 347 57 57 ASN HD22 H 8.039 0.004 2 348 57 57 ASN N N 113.293 0.004 1 349 57 57 ASN ND2 N 104.290 0.023 1 350 58 58 PRO HA H 4.454 0.004 1 351 58 58 PRO HB2 H 1.779 0.003 2 352 58 58 PRO HB3 H 2.346 0.003 2 353 58 58 PRO HD2 H 3.083 0.017 2 354 58 58 PRO HD3 H 3.570 0.003 2 355 58 58 PRO HG2 H 1.007 0.001 2 356 58 58 PRO HG3 H 1.449 0.003 2 357 59 59 ASP H H 9.547 0.038 1 358 59 59 ASP HA H 4.786 0.001 1 359 59 59 ASP HB2 H 2.878 0.028 2 360 59 59 ASP HB3 H 3.049 0.006 2 361 59 59 ASP N N 114.552 0.169 1 362 60 60 GLY H H 7.436 0.007 1 363 60 60 GLY HA2 H 3.311 0.003 . 364 60 60 GLY HA3 H 3.799 0.003 2 365 60 60 GLY N N 109.636 0.128 1 366 61 61 ASP H H 9.130 0.025 1 367 61 61 ASP HA H 4.369 0.006 1 368 61 61 ASP HB2 H 3.175 0.002 2 369 61 61 ASP N N 123.255 0.164 1 370 62 62 VAL H H 8.871 0.007 1 371 62 62 VAL HA H 3.997 0.001 1 372 62 62 VAL HB H 2.259 0.000 1 373 62 62 VAL HG1 H 1.020 0.006 . 374 62 62 VAL HG2 H 1.042 0.013 . 375 62 62 VAL N N 127.998 0.380 1 376 63 63 GLY H H 9.855 0.018 1 377 63 63 GLY HA2 H 2.787 0.001 . 378 63 63 GLY HA3 H 3.699 0.007 2 379 63 63 GLY N N 109.474 0.121 1 380 64 64 GLY H H 7.718 0.011 1 381 64 64 GLY HA2 H 4.310 0.008 . 382 64 64 GLY HA3 H 4.364 0.000 2 383 64 64 GLY N N 107.373 0.134 1 384 65 65 PRO HA H 4.004 0.001 1 385 65 65 PRO HB2 H 1.734 0.006 2 386 65 65 PRO HG2 H 1.517 0.023 2 387 66 66 TRP H H 8.894 0.001 1 388 66 66 TRP HA H 5.340 0.001 1 389 66 66 TRP HB2 H 2.407 0.047 2 390 66 66 TRP HB3 H 2.952 0.019 2 391 66 66 TRP HD1 H 7.830 0.001 1 392 66 66 TRP HE1 H 10.831 0.001 1 393 66 66 TRP HE3 H 6.698 0.018 1 394 66 66 TRP HH2 H 6.750 0.021 1 395 66 66 TRP HZ2 H 6.003 0.010 1 396 66 66 TRP HZ3 H 5.395 0.000 1 397 66 66 TRP N N 122.955 0.028 1 398 66 66 TRP NE1 N 130.457 0.036 1 399 67 67 CYS H H 8.673 0.001 1 400 67 67 CYS HA H 4.427 0.013 1 401 67 67 CYS HB2 H 2.918 0.002 2 402 67 67 CYS HB3 H 3.316 0.004 2 403 67 67 CYS N N 109.130 0.082 1 404 68 68 TYR H H 8.090 0.001 1 405 68 68 TYR HA H 5.167 0.002 1 406 68 68 TYR HB2 H 2.276 0.002 2 407 68 68 TYR HB3 H 2.626 0.004 2 408 68 68 TYR HD1 H 6.780 0.000 3 409 68 68 TYR HD2 H 6.780 0.000 3 410 68 68 TYR HE1 H 6.846 0.042 3 411 68 68 TYR HE2 H 6.846 0.042 3 412 68 68 TYR N N 121.963 0.062 1 413 69 69 THR H H 7.813 0.005 1 414 69 69 THR HA H 5.255 0.003 1 415 69 69 THR HB H 4.292 0.000 1 416 69 69 THR HG1 H 6.015 0.001 1 417 69 69 THR HG2 H 0.997 0.001 . 418 69 69 THR N N 111.504 0.078 1 419 70 70 THR H H 7.778 0.001 1 420 70 70 THR HA H 3.977 0.004 1 421 70 70 THR HB H 4.789 0.000 1 422 70 70 THR HG2 H 1.105 0.004 . 423 70 70 THR N N 105.004 0.071 1 424 71 71 ASN H H 8.714 0.001 1 425 71 71 ASN HA H 5.035 0.005 1 426 71 71 ASN HB2 H 2.773 0.002 2 427 71 71 ASN HB3 H 3.235 0.003 2 428 71 71 ASN HD21 H 7.123 0.002 2 429 71 71 ASN HD22 H 7.790 0.000 2 430 71 71 ASN N N 122.506 0.036 1 431 71 71 ASN ND2 N 112.167 0.007 1 432 72 72 PRO HA H 3.766 0.000 1 433 72 72 PRO HB2 H 2.546 0.000 2 434 72 72 PRO HD2 H 4.273 0.006 2 435 72 72 PRO HG2 H 1.930 0.000 2 436 73 73 ARG H H 8.036 0.002 1 437 73 73 ARG HA H 4.384 0.004 1 438 73 73 ARG HB2 H 2.068 0.008 2 439 73 73 ARG HD2 H 3.233 0.006 2 440 73 73 ARG HE H 7.203 0.013 1 441 73 73 ARG HG2 H 1.643 0.000 2 442 73 73 ARG N N 113.053 0.008 1 443 73 73 ARG NE N 117.778 0.040 1 444 74 74 LYS H H 7.664 0.002 1 445 74 74 LYS HA H 4.597 0.001 1 446 74 74 LYS HB2 H 1.924 0.014 2 447 74 74 LYS HD2 H 1.257 0.002 2 448 74 74 LYS HG2 H 0.987 0.002 2 449 74 74 LYS N N 121.711 0.035 1 450 75 75 LEU H H 8.805 0.008 1 451 75 75 LEU HA H 2.354 0.002 1 452 75 75 LEU N N 130.480 0.054 1 453 76 76 TYR H H 7.149 0.007 1 454 76 76 TYR HA H 5.410 0.006 1 455 76 76 TYR HB2 H 2.222 0.004 2 456 76 76 TYR HB3 H 2.539 0.001 2 457 76 76 TYR HD1 H 6.204 0.001 3 458 76 76 TYR HD2 H 6.204 0.001 3 459 76 76 TYR N N 107.886 0.075 1 460 77 77 ASP H H 8.557 0.006 1 461 77 77 ASP HA H 4.095 0.001 1 462 77 77 ASP HB2 H 2.338 0.004 2 463 77 77 ASP HB3 H 2.525 0.004 2 464 77 77 ASP N N 116.171 0.010 1 465 78 78 TYR H H 8.723 0.004 1 466 78 78 TYR HA H 4.577 0.019 1 467 78 78 TYR HB2 H 2.518 0.001 2 468 78 78 TYR HB3 H 3.315 0.004 2 469 78 78 TYR HD1 H 7.156 0.001 3 470 78 78 TYR HD2 H 7.156 0.001 3 471 78 78 TYR HE1 H 6.741 0.006 3 472 78 78 TYR HE2 H 6.741 0.006 3 473 78 78 TYR N N 118.199 0.048 1 474 79 79 CYS H H 8.718 0.001 1 475 79 79 CYS HA H 4.758 0.010 1 476 79 79 CYS HB2 H 2.958 0.009 2 477 79 79 CYS HB3 H 3.125 0.000 2 478 79 79 CYS N N 116.747 0.040 1 479 80 80 ASP H H 9.093 0.001 1 480 80 80 ASP HA H 4.568 0.003 1 481 80 80 ASP HB2 H 2.315 0.007 2 482 80 80 ASP HB3 H 2.847 0.006 2 483 80 80 ASP N N 122.193 0.006 1 484 81 81 VAL H H 7.782 0.006 1 485 81 81 VAL HA H 4.102 0.006 1 486 81 81 VAL HB H 1.941 0.004 1 487 81 81 VAL HG1 H 0.361 0.001 . 488 81 81 VAL HG2 H 0.367 0.000 . 489 81 81 VAL N N 123.869 0.095 1 490 82 82 PRO HA H 4.490 0.030 1 491 82 82 PRO HB2 H 2.260 0.002 2 492 82 82 PRO HD2 H 3.439 0.013 2 493 82 82 PRO HD3 H 3.718 0.007 2 494 82 82 PRO HG2 H 1.920 0.054 2 495 83 83 GLN H H 8.599 0.001 1 496 83 83 GLN HA H 4.744 0.002 1 497 83 83 GLN HB2 H 1.931 0.001 2 498 83 83 GLN HB3 H 2.097 0.000 2 499 83 83 GLN HE21 H 7.592 0.004 2 500 83 83 GLN HE22 H 7.707 0.000 2 501 83 83 GLN HG2 H 2.501 0.006 2 502 83 83 GLN N N 119.091 0.037 1 503 83 83 GLN NE2 N 114.015 0.001 1 504 84 84 CYS H H 8.873 0.001 1 505 84 84 CYS HA H 4.370 0.004 1 506 84 84 CYS HB2 H 1.448 0.015 2 507 84 84 CYS HB3 H 2.871 0.005 2 508 84 84 CYS N N 123.746 0.016 1 509 85 85 ALA H H 8.556 0.001 1 510 85 85 ALA HA H 4.347 0.009 1 511 85 85 ALA HB H 1.410 0.004 . 512 85 85 ALA N N 125.635 0.003 1 513 86 86 ALA H H 7.964 0.001 1 514 86 86 ALA HA H 4.174 0.004 1 515 86 86 ALA HB H 1.389 0.001 . 516 86 86 ALA N N 128.801 0.035 1 stop_ save_