data_27194 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Dynamics of Dehaloperoxidase-Hemoglobin A Derived from NMR Relaxation Spectroscopy and Molecular Dynamics Simulation ; _BMRB_accession_number 27194 _BMRB_flat_file_name bmr27194.str _Entry_type original _Submission_date 2017-07-28 _Accession_date 2017-07-28 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'NMR relaxation experiment for studying protein dynamics of Dehaloperoxidase-hemoglobin' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhao Jing . . 2 Franzen Stefan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count heteronucl_NOE 2 T1_relaxation 2 T2_relaxation 2 stop_ loop_ _Data_type _Data_type_count "T1 relaxation values" 240 "T2 relaxation values" 240 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-08-02 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 16401 'Separation of Inhibitor and Substrate Binding Locations in the Globin Dehaloperoxidase' stop_ _Original_release_date 2017-07-31 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Dynamics of Dehaloperoxidase-Hemoglobin A Derived from NMR Relaxation Spectroscopy and Molecular Dynamics Simulation ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhao Jing . . 2 Franzen Stefan . . stop_ _Journal_abbreviation 'J. Biol. Inorg. Chem.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Dehaloperoxidase-hemoglobin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Dehaloperoxidase-hemoglobin $Dehaloperoxidase-hemoglobin 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_Dehaloperoxidase-hemoglobin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Dehaloperoxidase-hemoglobin _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 137 _Mol_residue_sequence ; GFKQDIATIRGDLRTYAQDI FLAFLNKYPDERRYFKNYVG KSDQELKSMAKFGDHTEKVF NLMMEVADRATDCVPLASDA NTLVQMKQHSSLTTGNFEKL FVALVEYMRASGQSFDSQSW DRFGKNLVSALSSAGMK ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PHE 3 LYS 4 GLN 5 ASP 6 ILE 7 ALA 8 THR 9 ILE 10 ARG 11 GLY 12 ASP 13 LEU 14 ARG 15 THR 16 TYR 17 ALA 18 GLN 19 ASP 20 ILE 21 PHE 22 LEU 23 ALA 24 PHE 25 LEU 26 ASN 27 LYS 28 TYR 29 PRO 30 ASP 31 GLU 32 ARG 33 ARG 34 TYR 35 PHE 36 LYS 37 ASN 38 TYR 39 VAL 40 GLY 41 LYS 42 SER 43 ASP 44 GLN 45 GLU 46 LEU 47 LYS 48 SER 49 MET 50 ALA 51 LYS 52 PHE 53 GLY 54 ASP 55 HIS 56 THR 57 GLU 58 LYS 59 VAL 60 PHE 61 ASN 62 LEU 63 MET 64 MET 65 GLU 66 VAL 67 ALA 68 ASP 69 ARG 70 ALA 71 THR 72 ASP 73 CYS 74 VAL 75 PRO 76 LEU 77 ALA 78 SER 79 ASP 80 ALA 81 ASN 82 THR 83 LEU 84 VAL 85 GLN 86 MET 87 LYS 88 GLN 89 HIS 90 SER 91 SER 92 LEU 93 THR 94 THR 95 GLY 96 ASN 97 PHE 98 GLU 99 LYS 100 LEU 101 PHE 102 VAL 103 ALA 104 LEU 105 VAL 106 GLU 107 TYR 108 MET 109 ARG 110 ALA 111 SER 112 GLY 113 GLN 114 SER 115 PHE 116 ASP 117 SER 118 GLN 119 SER 120 TRP 121 ASP 122 ARG 123 PHE 124 GLY 125 LYS 126 ASN 127 LEU 128 VAL 129 SER 130 ALA 131 LEU 132 SER 133 SER 134 ALA 135 GLY 136 MET 137 LYS 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 $Dehaloperoxidase-hemoglobin 'segmented worms' 129555 Eukaryota Metazoa Amphitrite ornata 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 $Dehaloperoxidase-hemoglobin 'recombinant technology' . Escherichia coli . pET-16b 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 $Dehaloperoxidase-hemoglobin 1 mM '[U-100% 15N]' 'potassium phosphate buffer' 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Relax _Saveframe_category software _Name Relax _Version 3.0 loop_ _Vendor _Address _Electronic_address 'E. d Auvergne' . . stop_ loop_ _Task 'data analysis' 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-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N 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' 0.1 . M pH 7.0 . pH pressure 1 . atm temperature 273 . K stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _T1_coherence_type Iz _T1_value_units s-1 _Mol_system_component_name Dehaloperoxidase-hemoglobin _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 1 GLY N 1.736111111 0.141996528 2 2 PHE N 1.582278481 0.105537975 3 3 LYS N 1.538461538 0.094969231 4 4 GLN N 1.602564103 0.05375 5 5 ASP N 1.592356688 0.104171975 6 6 ILE N 1.524390244 0.111890244 7 7 ALA N 1.564945227 0.062769953 8 8 THR N 1.552795031 0.104518634 9 9 ILE N 1.642036125 0.10816092 10 10 ARG N 1.545595054 0.039891808 11 11 GLY N 1.620745543 0.059529984 12 12 ASP N 1.615508885 0.056268174 13 13 LEU N 1.569858713 0.053956044 14 14 ARG N 1.560062402 0.037410296 15 15 THR N 1.488095238 0.084360119 16 16 TYR N 1.647446458 0.071235585 17 17 ALA N 1.666666667 0.059133333 18 18 GLN N 1.700680272 0.048809524 19 19 ASP N 1.53609831 0.039247312 20 20 ILE N 1.748251748 0.086416084 21 21 PHE N 1.748251748 0.059912587 22 22 LEU N 1.605136437 0.037817014 23 23 ALA N 1.669449082 0.042971619 24 24 PHE N 1.689189189 0.020456081 25 25 LEU N 1.607717042 0.053874598 26 26 ASN N 1.589825119 0.040349762 27 27 LYS N 1.612903226 0.097951613 28 28 TYR N 1.658374793 0.04708126 29 30 ASP N 1.633986928 0.108202614 30 32 ARG N 1.736111111 0.036128472 31 33 ARG N 1.490312966 0.091758569 32 34 TYR N 1.592356688 0.036003185 33 38 TYR N 1.712328767 0.088510274 34 39 VAL N 1.639344262 0.061918033 35 41 LYS N 1.44092219 0.115446686 36 42 SER N 1.517450683 0.100940819 37 43 ASP N 1.692047377 0.093367174 38 44 GLN N 1.776198934 0.024849023 39 45 GLU N 1.703577513 0.058279387 40 47 LYS N 1.6 0.066576 41 48 SER N 1.497005988 0.086002994 42 49 MET N 1.543209877 0.064506173 43 52 PHE N 1.584786054 0.083882726 44 53 GLY N 1.481481481 0.108518519 45 54 ASP N 1.560062402 0.07549142 46 55 HIS N 1.639344262 0.072704918 47 56 THR N 1.658374793 0.044610282 48 57 GLU N 1.623376623 0.041558442 49 58 LYS N 1.540832049 0.034468413 50 59 VAL N 1.547987616 0.053606811 51 60 PHE N 1.529051988 0.126253823 52 61 ASN N 1.560062402 0.040826833 53 62 LEU N 1.477104874 0.07225997 54 63 MET N 1.577287066 0.13 55 64 MET N 1.499250375 0.083088456 56 65 GLU N 1.533742331 0.058696319 57 66 VAL N 1.597444089 0.034376997 58 67 ALA N 1.497005988 0.087739521 59 68 ASP N 1.499250375 0.085157421 60 69 ARG N 1.410437236 0.040437236 61 70 ALA N 1.623376623 0.072451299 62 71 THR N 1.331557923 0.063821571 63 73 CYS N 1.589825119 0.066041335 64 74 VAL N 1.519756839 0.078404255 65 76 LEU N 1.6 0.103136 66 77 ALA N 1.461988304 0.118654971 67 79 ASP N 1.552795031 0.065372671 68 80 ALA N 1.602564103 0.037083333 69 81 ASN N 1.461988304 0.076125731 70 82 THR N 1.453488372 0.032427326 71 83 LEU N 1.481481481 0.03642963 72 84 VAL N 1.522070015 0.029619482 73 85 GLN N 1.506024096 0.078584337 74 86 MET N 1.35501355 0.086761518 75 88 GLN N 1.623376623 0.099431818 76 89 HIS N 1.672240803 0.07638796 77 90 SER N 1.620745543 0.098670989 78 92 LEU N 1.650165017 0.064026403 79 93 THR N 1.557632399 0.079844237 80 94 THR N 1.5625 0.075453125 81 95 GLY N 1.533742331 0.128435583 82 96 ASN N 1.618122977 0.10012945 83 97 PHE N 1.633986928 0.111764706 84 98 GLU N 1.494768311 0.08367713 85 99 LYS N 1.567398119 0.076394984 86 100 LEU N 1.612903226 0.057854839 87 101 PHE N 1.661129568 0.080365449 88 102 VAL N 1.672240803 0.067023411 89 103 ALA N 1.57480315 0.03719685 90 104 LEU N 1.547987616 0.045665635 91 105 VAL N 1.582278481 0.106598101 92 106 GLU N 1.5625 0.07578125 93 107 TYR N 1.639344262 0.057114754 94 108 MET N 1.607717042 0.093456592 95 109 ARG N 1.589825119 0.038203498 96 110 ALA N 1.529051988 0.05793578 97 112 GLY N 1.383125864 0.184785615 98 113 GLN N 1.408450704 0.181267606 99 115 PHE N 1.297016861 0.115940337 100 116 ASP N 1.488095238 0.102142857 101 117 SER N 1.5625 0.0805 102 118 GLN N 1.572327044 0.144544025 103 119 SER N 1.560062402 0.159906396 104 120 TRP N 1.663893511 0.101930116 105 121 ASP N 1.63132137 0.079836868 106 122 ARG N 1.547987616 0.055758514 107 124 GLY N 1.607717042 0.068762058 108 125 LYS N 1.633986928 0.043218954 109 126 ASN N 1.6 0.03744 110 127 LEU N 1.661129568 0.03755814 111 128 VAL N 1.644736842 0.042582237 112 129 SER N 1.526717557 0.080992366 113 130 ALA N 1.620745543 0.048638574 114 131 LEU N 1.607717042 0.065032154 115 132 SER N 1.620745543 0.039270665 116 133 SER N 1.63132137 0.037047308 117 134 ALA N 1.677852349 0.047416107 118 135 GLY N 1.522070015 0.067092846 119 136 MET N 1.47275405 0.059278351 120 137 LYS N 1.46627566 0.038636364 stop_ save_ save_heteronuclear_T1_list_2 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700 _T1_coherence_type Iz _T1_value_units s-1 _Mol_system_component_name Dehaloperoxidase-hemoglobin _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 1 GLY N 1.322751323 0.073955026 2 2 PHE N 1.121076233 0.048071749 3 3 LYS N 1.066098081 0.054797441 4 4 GLN N 1.119820829 0.020515118 5 5 ASP N 1.127395716 0.046832018 6 6 ILE N 1.005025126 0.048572864 7 7 ALA N 1.060445387 0.03300106 8 8 THR N 1.083423619 0.023499458 9 9 ILE N 1.082251082 0.039718615 10 10 ARG N 1.069518717 0.075165775 11 11 GLY N 1.071811361 0.034244373 12 12 ASP N 1.067235859 0.028826041 13 13 LEU N 1.068376068 0.027564103 14 14 ARG N 1.092896175 0.042284153 15 15 THR N 1.03626943 0.02961658 16 16 TYR N 1.122334456 0.044949495 17 17 ALA N 1.117318436 0.043284916 18 18 GLN N 1.111111111 0.023066667 19 19 ASP N 1.046025105 0.041433054 20 20 ILE N 1.119820829 0.057603583 21 21 PHE N 1.149425287 0.050425287 22 22 LEU N 1.040582726 0.067700312 23 23 ALA N 1.082251082 0.049621212 24 24 PHE N 1.076426265 0.034058127 25 25 LEU N 1.109877913 0.047880133 26 26 ASN N 1.051524711 0.038980021 27 27 LYS N 1.089324619 0.040566449 28 28 TYR N 1.083423619 0.033347779 29 30 ASP N 1.146788991 0.064392202 30 32 ARG N 1.165501166 0.022599068 31 33 ARG N 1.078748652 0.027594391 32 34 TYR N 1.057082452 0.0347463 33 38 TYR N 1.121076233 0.026020179 34 39 VAL N 1.168224299 0.02853972 35 41 LYS N 1.019367992 0.054383282 36 42 SER N 1.079913607 0.076069114 37 43 ASP N 1.256281407 0.048417085 38 44 GLN N 1.193317422 0.05928401 39 45 GLU N 1.156069364 0.033745665 40 47 LYS N 1.112347052 0.032647386 41 48 SER N 1.077586207 0.031982759 42 49 MET N 1.070663812 0.029860814 43 52 PHE N 1.13507378 0.041555051 44 53 GLY N 1.066098081 0.03771855 45 54 ASP N 1.029866117 0.052502575 46 55 HIS N 1.091703057 0.026048035 47 56 THR N 1.070663812 0.033747323 48 57 GLU N 1.042752868 0.031407716 49 58 LYS N 1.001001001 0.037637638 50 59 VAL N 1.041666667 0.021208333 51 60 PHE N 1.026694045 0.029599589 52 61 ASN N 1.094091904 0.042177243 53 62 LEU N 0.970873786 0.027796117 54 63 MET N 1.033057851 0.054566116 55 64 MET N 1.061571125 0.069872611 56 65 GLU N 1.023541453 0.023418628 57 66 VAL N 1.077586207 0.020721983 58 67 ALA N 1.084598698 0.02862256 59 68 ASP N 1.068376068 0.059348291 60 69 ARG N 1 0.03838 61 70 ALA N 1.132502831 0.025084938 62 71 THR N 1.061571125 0.122080679 63 73 CYS N 1.187648456 0.06871734 64 74 VAL N 1.051524711 0.02617245 65 76 LEU N 1.161440186 0.049094077 66 77 ALA N 1.055966209 0.065733897 67 79 ASP N 1.020408163 0.048408163 68 80 ALA N 1.084598698 0.039154013 69 81 ASN N 1.002004008 0.078186373 70 82 THR N 0.943396226 0.088320755 71 83 LEU N 1.027749229 0.045519013 72 84 VAL N 0.99009901 0.072950495 73 85 GLN N 0.970873786 0.061252427 74 86 MET N 0.943396226 0.066377358 75 88 GLN N 1.158748552 0.05801854 76 89 HIS N 1.096491228 0.046162281 77 90 SER N 1.146788991 0.028061927 78 92 LEU N 1.101321586 0.015143172 79 93 THR N 1.051524711 0.047287066 80 94 THR N 1.126126126 0.080168919 81 95 GLY N 1.131221719 0.047070136 82 96 ASN N 1.121076233 0.031502242 83 97 PHE N 1.025641026 0.014666667 84 98 GLU N 1.042752868 0.012075078 85 99 LYS N 1.015228426 0.029746193 86 100 LEU N 1.076426265 0.01846071 87 101 PHE N 1.064962726 0.039552716 88 102 VAL N 1.057082452 0.030940803 89 103 ALA N 1.052631579 0.048915789 90 104 LEU N 1.082251082 0.034686147 91 105 VAL N 1.203369434 0.058604091 92 106 GLU N 1.298701299 0.235584416 93 107 TYR N 1.071811361 0.027588424 94 108 MET N 1.112347052 0.027630701 95 109 ARG N 1.063829787 0.035414894 96 110 ALA N 1.067235859 0.023489861 97 112 GLY N 1.10619469 0.047123894 98 113 GLN N 1.069518717 0.029871658 99 115 PHE N 1.048218029 0.043794549 100 116 ASP N 1.047120419 0.029162304 101 117 SER N 1.164144354 0.042759022 102 118 GLN N 1.180637544 0.044710744 103 119 SER N 1.094091904 0.062560175 104 120 TRP N 1.08577633 0.021270358 105 121 ASP N 1.084598698 0.033416486 106 122 ARG N 1.048218029 0.034213836 107 124 GLY N 1.095290252 0.0450931 108 125 LYS N 1.061571125 0.022208068 109 126 ASN N 1.127395716 0.03005637 110 127 LEU N 1.131221719 0.03361991 111 128 VAL N 1.026694045 0.016776181 112 129 SER N 1.034126163 0.029296794 113 130 ALA N 1.090512541 0.032497274 114 131 LEU N 1.096491228 0.060964912 115 132 SER N 1.042752868 0.037069864 116 133 SER N 1.070663812 0.05391863 117 134 ALA N 1.088139282 0.030174102 118 135 GLY N 0.99009901 0.047356436 119 136 MET N 1 0.02808 120 137 LYS N 0.980392157 0.056764706 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _T2_coherence_type I(+,-) _T2_value_units s-1 _Mol_system_component_name Dehaloperoxidase-hemoglobin _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 1 GLY N 8.620689655 0.029956897 . . 2 2 PHE N 10.74113856 0.068560687 . . 3 3 LYS N 10.83423619 0.094257855 . . 4 4 GLN N 11.07419712 0.015802879 . . 5 5 ASP N 11.19820829 0.107323628 . . 6 6 ILE N 12.62626263 0.02989899 . . 7 7 ALA N 12.62626263 0.040315657 . . 8 8 THR N 11.99040767 0.044184652 . . 9 9 ILE N 11.7370892 0.077734742 . . 10 10 ARG N 12.88659794 0.044600515 . . 11 11 GLY N 12.48439451 0.045480649 . . 12 12 ASP N 11.02535832 0.028787211 . . 13 13 LEU N 10.79913607 0.087526998 . . 14 14 ARG N 11.41552511 0.042009132 . . 15 15 THR N 11.28668172 0.03224605 . . 16 16 TYR N 11.93317422 0.011612172 . . 17 17 ALA N 12.18026797 0.03088916 . . 18 18 GLN N 10.52631579 0.0436 . . 19 19 ASP N 12.91989664 0.039896641 . . 20 20 ILE N 12.06272618 0.072496984 . . 21 21 PHE N 11.4416476 0.0248627 . . 22 22 LEU N 11.68224299 0.038049065 . . 23 23 ALA N 13.07189542 0.105437908 . . 24 24 PHE N 11.70960187 0.021159251 . . 25 25 LEU N 12.04819277 0.034012048 . . 26 26 ASN N 11.93317422 0.027243437 . . 27 27 LYS N 10.96491228 0.02808114 . . 28 28 TYR N 10.95290252 0.011106243 . . 29 30 ASP N 12.51564456 0.05893617 . . 30 32 ARG N 11.09877913 0.027746948 . . 31 33 ARG N 10.75268817 0.033903226 . . 32 34 TYR N 12.21001221 0.065189255 . . 33 38 TYR N 11.8623962 0.060925267 . . 34 39 VAL N 10.91703057 0.034868996 . . 35 41 LYS N 10.71811361 0.036162915 . . 36 42 SER N 10.92896175 0.059224044 . . 37 43 ASP N 11.01321586 0.0625 . . 38 44 GLN N 11.00110011 0.02239824 . . 39 45 GLU N 10.89324619 0.015108932 . . 40 47 LYS N 11.37656428 0.032036405 . . 41 48 SER N 8.695652174 0.047904348 . . 42 49 MET N 9.900990099 0.071138614 . . 43 52 PHE N 12.04819277 0.04339759 . . 44 53 GLY N 11.00110011 0.023025303 . . 45 54 ASP N 12.09189843 0.015695284 . . 46 55 HIS N 12.42236025 0.04173913 . . 47 56 THR N 11.38952164 0.03953303 . . 48 57 GLU N 11.82033097 0.035141844 . . 49 58 LYS N 12.88659794 0.027603093 . . 50 59 VAL N 12.65822785 0.023924051 . . 51 60 PHE N 11.17318436 0.067340782 . . 52 61 ASN N 11.64144354 0.025634459 . . 53 62 LEU N 13.03780965 0.036701434 . . 54 63 MET N 12.98701299 0.05312987 . . 55 64 MET N 12.09189843 0.028488513 . . 56 65 GLU N 12.77139208 0.031251596 . . 57 66 VAL N 11.89060642 0.027598098 . . 58 67 ALA N 12.36093943 0.073831891 . . 59 68 ASP N 12.93661061 0.042238034 . . 60 69 ARG N 11.9047619 0.038119048 . . 61 70 ALA N 11.49425287 0.025206897 . . 62 71 THR N 9.345794393 0.031214953 . . 63 73 CYS N 11.40250855 0.075963512 . . 64 74 VAL N 12.06272618 0.043860072 . . 65 76 LEU N 11.76470588 0.038847059 . . 66 77 ALA N 12.10653753 0.030133172 . . 67 79 ASP N 11.9474313 0.048817204 . . 68 80 ALA N 11.68224299 0.032780374 . . 69 81 ASN N 12.5 0.0234375 . . 70 82 THR N 12.90322581 0.0256 . . 71 83 LEU N 13.38688086 0.019598394 . . 72 84 VAL N 13.12335958 0.016784777 . . 73 85 GLN N 12.65822785 0.023936709 . . 74 86 MET N 10.48218029 0.051740042 . . 75 88 GLN N 11.36363636 0.023545455 . . 76 89 HIS N 10.98901099 0.075835165 . . 77 90 SER N 11.65501166 0.027331002 . . 78 92 LEU N 11.0864745 0.018314856 . . 79 93 THR N 10.38421599 0.037268951 . . 80 94 THR N 11.26126126 0.043558559 . . 81 95 GLY N 10.8577633 0.047741585 . . 82 96 ASN N 12.18026797 0.017381242 . . 83 97 PHE N 11.17318436 0.028223464 . . 84 98 GLU N 12.03369434 0.025354994 . . 85 99 LYS N 12.19512195 0.045134146 . . 86 100 LEU N 12.7064803 0.070127065 . . 87 101 PHE N 12.43781095 0.04409204 . . 88 102 VAL N 12.97016861 0.109792477 . . 89 103 ALA N 11.99040767 0.02647482 . . 90 104 LEU N 11.52073733 0.0259447 . . 91 105 VAL N 9.900990099 0.031445545 . . 92 106 GLU N 11.83431953 0.032544379 . . 93 107 TYR N 11.37656428 0.043208191 . . 94 108 MET N 11.91895113 0.036877235 . . 95 109 ARG N 12.28501229 0.017039312 . . 96 110 ALA N 12.23990208 0.043818849 . . 97 112 GLY N 10.88139282 0.053351469 . . 98 113 GLN N 11.31221719 0.047183258 . . 99 115 PHE N 7.874015748 0.020259843 . . 100 116 ASP N 9.803921569 0.074617647 . . 101 117 SER N 11.36363636 0.008775 . . 102 118 GLN N 12.19512195 0.01902439 . . 103 119 SER N 11.99040767 0.024088729 . . 104 120 TRP N 12.69035533 0.057829949 . . 105 121 ASP N 12.28501229 0.016326781 . . 106 122 ARG N 12.53132832 0.016779449 . . 107 124 GLY N 13.8121547 0.036878453 . . 108 125 LYS N 12.28501229 0.036904177 . . 109 126 ASN N 12.23990208 0.050195838 . . 110 127 LEU N 11.62790698 0.048418605 . . 111 128 VAL N 12.26993865 0.017386503 . . 112 129 SER N 11.54734411 0.060727483 . . 113 130 ALA N 11.62790698 0.056848837 . . 114 131 LEU N 11.84834123 0.027831754 . . 115 132 SER N 11.66861144 0.036021004 . . 116 133 SER N 12.39157373 0.010872367 . . 117 134 ALA N 10.61571125 0.043301486 . . 118 135 GLY N 11.01321586 0.049427313 . . 119 136 MET N 11.75088132 0.038648649 . . 120 137 LYS N 11.70960187 0.157377049 . . stop_ save_ save_heteronuclear_T2_list_2 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700 _T2_coherence_type I(+,-) _T2_value_units s-1 _Mol_system_component_name Dehaloperoxidase-hemoglobin _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 1 GLY N 10.03009027 0.114543631 . . 2 2 PHE N 12.28501229 0.028292383 . . 3 3 LYS N 13.83125864 0.0493361 . . 4 4 GLN N 12.62626263 0.054482323 . . 5 5 ASP N 12.45330012 0.026537983 . . 6 6 ILE N 15.50387597 0.040062016 . . 7 7 ALA N 14.26533524 0.039885877 . . 8 8 THR N 12.85347044 0.037030848 . . 9 9 ILE N 13.02083333 0.024869792 . . 10 10 ARG N 14.7275405 0.121723122 . . 11 11 GLY N 12.67427123 0.080481622 . . 12 12 ASP N 11.80637544 0.046517119 . . 13 13 LEU N 13.58695652 0.044891304 . . 14 14 ARG N 13.47708895 0.040390836 . . 15 15 THR N 13.21003963 0.03678996 . . 16 16 TYR N 14.04494382 0.050407303 . . 17 17 ALA N 12.23990208 0.094651163 . . 18 18 GLN N 13.28021248 0.022709163 . . 19 19 ASP N 15.08295626 0.054012066 . . 20 20 ILE N 12.48439451 0.038139825 . . 21 21 PHE N 12.72264631 0.058307888 . . 22 22 LEU N 13.88888889 0.050791667 . . 23 23 ALA N 12.53132832 0.037393484 . . 24 24 PHE N 10.91703057 0.111244541 . . 25 25 LEU N 13.88888889 0.013472222 . . 26 26 ASN N 14.22475107 0.024708393 . . 27 27 LYS N 12.36093943 0.034919654 . . 28 28 TYR N 12.61034048 0.020302648 . . 29 30 ASP N 13.96648045 0.058589385 . . 30 32 ARG N 13.67989056 0.01997264 . . 31 33 ARG N 13.00390117 0.042015605 . . 32 34 TYR N 14.57725948 0.032930029 . . 33 38 TYR N 13.67989056 0.044924761 . . 34 39 VAL N 13.28021248 0.037782205 . . 35 41 LYS N 12.37623762 0.054393564 . . 36 42 SER N 12.43781095 0.063830846 . . 37 43 ASP N 11.61440186 0.077793264 . . 38 44 GLN N 12.40694789 0.042692308 . . 39 45 GLU N 11.28668172 0.094480813 . . 40 47 LYS N 13.08900524 0.037120419 . . 41 48 SER N 11.00110011 0.05709571 . . 42 49 MET N 13.28021248 0.035338645 . . 43 52 PHE N 12.62626263 0.051426768 . . 44 53 GLY N 12.77139208 0.064342273 . . 45 54 ASP N 12.67427123 0.081901141 . . 46 55 HIS N 13.49527665 0.060688259 . . 47 56 THR N 14.99250375 0.098410795 . . 48 57 GLU N 13.42281879 0.059194631 . . 49 58 LYS N 14.61988304 0.031871345 . . 50 59 VAL N 13.38688086 0.05270415 . . 51 60 PHE N 15.06024096 0.047243976 . . 52 61 ASN N 13.49527665 0.027165992 . . 53 62 LEU N 14.53488372 0.058880814 . . 54 63 MET N 14.70588235 0.029661765 . . 55 64 MET N 14.81327862 0.022071785 . . 56 65 GLU N 14.47178003 0.050028944 . . 57 66 VAL N 13.75515818 0.023576341 . . 58 67 ALA N 13.44086022 0.057231183 . . 59 68 ASP N 13.6239782 0.046076294 . . 60 69 ARG N 14.92537313 0.029373134 . . 61 70 ALA N 12.39157373 0.051201983 . . 62 71 THR N 12.5 0.1127125 . . 63 73 CYS N 15.79778831 0.139510269 . . 64 74 VAL N 12.7064803 0.052299873 . . 65 76 LEU N 12.59445844 0.089962217 . . 66 77 ALA N 14.92537313 0.05419403 . . 67 79 ASP N 13.24503311 0.031258278 . . 68 80 ALA N 12.87001287 0.047631918 . . 69 81 ASN N 15.69858713 0.055588697 . . 70 82 THR N 15.17450683 0.028710167 . . 71 83 LEU N 15.87301587 0.03847619 . . 72 84 VAL N 14.83679525 0.021409496 . . 73 85 GLN N 15.40832049 0.043775039 . . 74 86 MET N 12.09189843 0.048972189 . . 75 88 GLN N 13.4589502 0.040619112 . . 76 89 HIS N 12.39157373 0.039144981 . . 77 90 SER N 14.12429379 0.029590395 . . 78 92 LEU N 11.62790698 0.08844186 . . 79 93 THR N 11.37656428 0.084755404 . . 80 94 THR N 13.22751323 0.037460317 . . 81 95 GLY N 15.43209877 0.076388889 . . 82 96 ASN N 13.40949929 0.037010218 . . 83 97 PHE N 12.87001287 0.052535393 . . 84 98 GLU N 13.85041551 0.110858726 . . 85 99 LYS N 14.74926254 0.023053097 . . 86 100 LEU N 12.87001287 0.027593308 . . 87 101 PHE N 14.18439716 0.048382979 . . 88 102 VAL N 13.24503311 0.034635762 . . 89 103 ALA N 13.4589502 0.033580081 . . 90 104 LEU N 12.85347044 0.112287918 . . 91 105 VAL N 11.27395716 0.085253664 . . 92 106 GLU N 12.62626263 0.069924242 . . 93 107 TYR N 12.7064803 0.028500635 . . 94 108 MET N 14.30615165 0.049971388 . . 95 109 ARG N 15.38461538 0.113615385 . . 96 110 ALA N 13.71742112 0.0318107 . . 97 112 GLY N 12.7388535 0.057044586 . . 98 113 GLN N 12.31527094 0.056490148 . . 99 115 PHE N 10.29866117 0.127394439 . . 100 116 ASP N 12.16545012 0.066253041 . . 101 117 SER N 12.82051282 0.076653846 . . 102 118 GLN N 13.51351351 0.114121622 . . 103 119 SER N 12.87001287 0.070604891 . . 104 120 TRP N 13.83125864 0.041618257 . . 105 121 ASP N 12.97016861 0.061297017 . . 106 122 ARG N 12.62626263 0.114065657 . . 107 124 GLY N 13.83125864 0.053596127 . . 108 125 LYS N 12.83697047 0.045147625 . . 109 126 ASN N 14.32664756 0.044484241 . . 110 127 LEU N 15.12859304 0.083782148 . . 111 128 VAL N 12.85347044 0.059138817 . . 112 129 SER N 13.29787234 0.050478723 . . 113 130 ALA N 13.28021248 0.093386454 . . 114 131 LEU N 12.62626263 0.037335859 . . 115 132 SER N 14.02524544 0.044684432 . . 116 133 SER N 14.43001443 0.042842713 . . 117 134 ALA N 12.00480192 0.041980792 . . 118 135 GLY N 12.97016861 0.100843061 . . 119 136 MET N 15.7480315 0.055732283 . . 120 137 LYS N 9.090909091 0.452272727 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name Dehaloperoxidase-hemoglobin _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak integral' _NOE_reference_value 1 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 1 GLY 0.628 0.02072 2 PHE 0.739 0.01644 3 LYS 0.815 0.02061 4 GLN 0.715 0.01347 5 ASP 0.716 0.01596 6 ILE 0.787 0.02238 7 ALA 0.779 0.01802 8 THR 0.801 0.01307 9 ILE 0.767 0.01653 10 ARG 0.727 0.02741 11 GLY 0.721 0.01187 12 ASP 0.749 0.01099 13 LEU 0.775 0.0118 14 ARG 0.855 0.0147 15 THR 0.781 0.01389 16 TYR 0.785 0.01278 17 ALA 0.801 0.009211 18 GLN 0.779 0.01347 19 ASP 0.766 0.01281 20 ILE 0.787 0.01499 21 PHE 0.827 0.0142 22 LEU 0.766 0.01504 23 ALA 0.688 0.01226 24 PHE 0.745 0.01266 25 LEU 0.847 0.01706 26 ASN 0.739 0.01268 27 LYS 0.752 0.01246 28 TYR 0.747 0.01273 30 ASP 0.791 0.01348 32 ARG 0.812 0.01512 33 ARG 0.82 0.01514 34 TYR 0.763 0.01589 38 TYR 0.77 0.01905 39 VAL 0.739 0.01221 41 LYS 0.785 0.01249 42 SER 0.85 0.0185 43 ASP 0.79 0.01464 44 GLN 0.776 0.01094 45 GLU 0.773 0.01212 47 LYS 0.729 0.01227 48 SER 0.699 0.01352 49 MET 0.798 0.01533 52 PHE 0.797 0.01531 53 GLY 0.762 0.01441 54 ASP 0.718 0.01148 55 HIS 0.754 0.01474 56 THR 0.823 0.01841 57 GLU 0.788 0.01362 58 LYS 0.828 0.0148 59 VAL 0.767 0.01729 60 PHE 0.762 0.01429 61 ASN 0.718 0.006284 62 LEU 0.785 0.0152 63 MET 0.839 0.01581 64 MET 0.798 0.01533 65 GLU 0.79 0.01437 66 VAL 0.818 0.01257 67 ALA 0.779 0.01341 68 ASP 0.759 0.01875 69 ARG 0.751 0.01554 70 ALA 0.76 0.01584 71 THR 0.358 0.01203 73 CYS 0.748 0.02227 74 VAL 0.781 0.01631 76 LEU 0.796 0.02388 77 ALA 0.845 0.02426 79 ASP 0.786 0.01483 80 ALA 0.781 0.01664 81 ASN 0.793 0.01481 82 THR 0.76 0.01494 83 LEU 0.774 0.01672 84 VAL 0.812 0.01704 85 GLN 0.803 0.0172 86 MET 0.781 0.01372 88 GLN 0.759 0.02114 89 HIS 0.766 0.0278 90 SER 0.754 0.01147 92 LEU 0.806 0.0165 93 THR 0.783 0.01724 94 THR 0.803 0.01871 95 GLY 0.828 0.01666 96 ASN 0.769 0.01257 97 PHE 0.808 0.0204 98 GLU 0.738 0.01176 99 LYS 0.788 0.01909 100 LEU 0.824 0.01557 101 PHE 0.768 0.01409 102 VAL 0.729 0.01623 103 ALA 0.707 0.01458 104 LEU 0.748 0.009462 105 VAL 0.603 0.01336 106 GLU 0.719 0.01304 107 TYR 0.69 0.0159 108 MET 0.723 0.01751 109 ARG 0.778 0.01017 110 ALA 0.776 0.01169 112 GLY 0.671 0.02546 113 GLN 0.692 0.02035 115 PHE 0.424 0.009007 116 ASP 0.783 0.02075 117 SER 0.761 0.01266 118 GLN 0.804 0.01327 119 SER 0.826 0.0157 120 TRP 0.756 0.02187 121 ASP 0.75 0.01665 122 ARG 0.77 0.01693 124 GLY 0.765 0.01689 125 LYS 0.709 0.01885 126 ASN 0.794 0.01439 127 LEU 0.766 0.01495 128 VAL 0.714 0.01542 129 SER 0.739 0.01205 130 ALA 0.771 0.01022 131 LEU 0.737 0.01709 132 SER 0.77 0.01234 133 SER 0.667 0.01818 134 ALA 0.745 0.0126 135 GLY 0.798 0.01246 136 MET 0.752 0.01687 137 LYS 0.68 0.01547 stop_ save_ save_heteronuclear_noe_list_2 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700 _Mol_system_component_name Dehaloperoxidase-hemoglobin _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak integral' _NOE_reference_value 1 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 1 GLY 0.703 0.01319 2 PHE 0.72 0.01167 3 LYS 0.775 0.01592 4 GLN 0.76 0.009443 5 ASP 0.789 0.0122 6 ILE 0.811 0.01971 7 ALA 0.818 0.012 8 THR 0.951 0.009487 9 ILE 0.761 0.01143 10 ARG 0.883 0.01217 11 GLY 0.773 0.009034 12 ASP 0.787 0.008527 13 LEU 0.832 0.005214 14 ARG 0.795 0.005559 15 THR 0.809 0.006724 16 TYR 0.797 0.01083 17 ALA 0.819 0.005239 18 GLN 0.808 0.00579 19 ASP 0.801 0.05339 20 ILE 0.77 0.009493 21 PHE 0.845 0.00865 22 LEU 0.895 0.006867 23 ALA 0.839 0.005174 24 PHE 0.887 0.006339 25 LEU 0.786 0.01058 26 ASN 0.811 0.005855 27 LYS 0.853 0.007297 28 TYR 0.808 0.008773 30 ASP 0.875 0.006394 32 ARG 0.798 0.007782 33 ARG 0.84 0.008927 34 TYR 0.849 0.006739 38 TYR 0.846 0.009779 39 VAL 0.8 0.01067 41 LYS 0.814 0.006204 42 SER 0.802 0.00914 43 ASP 0.845 0.005167 44 GLN 0.841 0.00549 45 GLU 0.812 0.005867 47 LYS 0.816 0.00586 48 SER 0.785 0.004259 49 MET 0.808 0.004356 52 PHE 0.878 0.007219 53 GLY 0.84 0.008744 54 ASP 0.821 0.006686 55 HIS 0.802 0.008528 56 THR 0.856 0.008769 57 GLU 0.877 0.006843 58 LYS 0.792 0.009733 59 VAL 0.832 0.01484 60 PHE 0.798 0.01299 61 ASN 0.862 0.004931 62 LEU 0.846 0.0092 63 MET 0.839 0.01181 64 MET 0.849 0.00972 65 GLU 0.908 0.01015 66 VAL 0.854 0.008395 67 ALA 0.823 0.009948 68 ASP 0.851 0.007584 69 ARG 0.932 0.01497 70 ALA 0.845 0.008613 71 THR 0.39 0.04248 73 CYS 0.696 0.01324 74 VAL 0.793 0.009918 76 LEU 0.897 0.02576 77 ALA 0.833 0.01362 79 ASP 0.904 0.01625 80 ALA 0.85 0.008793 81 ASN 0.847 0.007496 82 THR 0.882 0.008056 83 LEU 0.815 0.01461 84 VAL 0.896 0.009546 85 GLN 0.808 0.01315 86 MET 0.821 0.007542 88 GLN 0.822 0.01066 89 HIS 0.775 0.0248 90 SER 0.802 0.007433 92 LEU 0.874 0.009169 93 THR 0.795 0.01316 94 THR 0.892 0.009819 95 GLY 0.832 0.007406 96 ASN 0.728 0.008022 97 PHE 0.806 0.009749 98 GLU 0.88 0.008856 99 LYS 0.874 0.00813 100 LEU 0.881 0.007447 101 PHE 0.791 0.01003 102 VAL 0.773 0.007405 103 ALA 0.815 0.005837 104 LEU 0.786 0.006517 105 VAL 0.711 0.008131 106 GLU 0.589 0.05258 107 TYR 0.879 0.007243 108 MET 0.893 0.009059 109 ARG 0.877 0.006145 110 ALA 0.896 0.007099 112 GLY 0.77 0.01066 113 GLN 0.722 0.007997 115 PHE 0.469 0.007845 116 ASP 0.874 0.01698 117 SER 0.884 0.00958 118 GLN 0.885 0.009301 119 SER 0.848 0.008662 120 TRP 0.881 0.01155 121 ASP 0.826 0.0129 122 ARG 0.911 0.01159 124 GLY 0.808 0.011 125 LYS 0.87 0.009587 126 ASN 0.87 0.01282 127 LEU 0.866 0.01245 128 VAL 0.972 0.01122 129 SER 0.845 0.006474 130 ALA 0.814 0.01051 131 LEU 0.867 0.01162 132 SER 0.852 0.008745 133 SER 0.842 0.006099 134 ALA 0.768 0.006077 135 GLY 0.804 0.01014 136 MET 0.811 0.008017 137 LYS 0.712 0.005953 stop_ save_