data_26714 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Relaxation and model-free data from human beta-2-microglobulin ; _BMRB_accession_number 26714 _BMRB_flat_file_name bmr26714.str _Entry_type original _Submission_date 2015-12-05 _Accession_date 2015-12-05 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Relaxation and model-free data from human beta-2-microglobulin free in solution.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ballaschk Martin . . 2 Uchanska-Ziegler Barbara . . 3 Ziegler Andreas . . 4 Diehl Anne . . 5 Schmieder Peter . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count heteronucl_NOE 2 S2_parameters 1 stop_ loop_ _Data_type _Data_type_count "chemical shift anisotropy values" 62 "order parameters" 62 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-12-22 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 19099 '1H, 13C and 15N chemical shifts of human beta-2-microglobulin in solution' 26710 'Relaxation and model-free data from beta-2-microglobulin and the heavy chain of HLA-B*27:05 in complex with the peptide pVIPR' 26711 'Relaxation and model-free data from beta-2-microglobulin and the heavy chain of HLA-B*27:05 in complex with the peptide TIS' 26712 'Relaxation and model-free data from beta-2-microglobulin and the heavy chain of HLA-B*B*27:09 in complex with the peptide pVIPR' 26713 'Relaxation and model-free data from beta-2-microglobulin and the heavy chain of HLA-B*B*27:09 in complex with the peptide TIS' stop_ _Original_release_date 2015-12-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation_1 _Saveframe_category entry_citation _Citation_full ; d'Auvergne, E. J. and Gooley, P. R. (2008). Optimisation of NMR dynamic models I. Minimisation algorithms and their performance within the model-free and Brownian rotational diffusion spaces. J. Biomol. NMR, 40(2), 107-119. ; _Citation_title ; Optimisation of NMR dynamic models I. Minimisation algorithms and their performance within the model-free and Brownian rotational diffusion spaces. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18085410 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 d'Auvergne Edward J. . 2 Gooley Paul R. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of Biomolecular NMR' _Journal_volume 40 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 107 _Page_last 119 _Year 2008 _Details . save_ save_entry_citation_2 _Saveframe_category entry_citation _Citation_full ; d'Auvergne, E. J. and Gooley, P. R. (2008). Optimisation of NMR dynamic models II. A new methodology for the dual optimisation of the model-free parameters and the Brownian rotational diffusion tensor. J. Biomol. NMR, 40(2), 121-133. ; _Citation_title ; Optimisation of NMR dynamic models II. A new methodology for the dual optimisation of the model-free parameters and the Brownian rotational diffusion tensor. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18085411 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 d'Auvergne Edward J. . 2 Gooley Paul R. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of Biomolecular NMR' _Journal_volume 40 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 121 _Page_last 133 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name b2m _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label b2m $1lds-hkc_mol1 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_1lds-hkc_mol1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 1lds-hkc_mol1 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 100 _Mol_residue_sequence ; MIQRTPKIQVYSRHPAENGK SNFLNCYVSGFHPSDIEVDL LKNGERIEKVEHSDLSFSKD WSFYLLYYTEFTPTEKDEYA CRVNHVTLSQPKIVKWDRDM ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 1 ILE 3 2 GLN 4 3 ARG 5 4 THR 6 5 PRO 7 6 LYS 8 7 ILE 9 8 GLN 10 9 VAL 11 10 TYR 12 11 SER 13 12 ARG 14 13 HIS 15 14 PRO 16 15 ALA 17 16 GLU 18 17 ASN 19 18 GLY 20 19 LYS 21 20 SER 22 21 ASN 23 22 PHE 24 23 LEU 25 24 ASN 26 25 CYS 27 26 TYR 28 27 VAL 29 28 SER 30 29 GLY 31 30 PHE 32 31 HIS 33 32 PRO 34 33 SER 35 34 ASP 36 35 ILE 37 36 GLU 38 37 VAL 39 38 ASP 40 39 LEU 41 40 LEU 42 41 LYS 43 42 ASN 44 43 GLY 45 44 GLU 46 45 ARG 47 46 ILE 48 47 GLU 49 48 LYS 50 49 VAL 51 50 GLU 52 51 HIS 53 52 SER 54 53 ASP 55 54 LEU 56 55 SER 57 56 PHE 58 57 SER 59 58 LYS 60 59 ASP 61 60 TRP 62 61 SER 63 62 PHE 64 63 TYR 65 64 LEU 66 65 LEU 67 66 TYR 68 67 TYR 69 68 THR 70 69 GLU 71 70 PHE 72 71 THR 73 72 PRO 74 73 THR 75 74 GLU 76 75 LYS 77 76 ASP 78 77 GLU 79 78 TYR 80 79 ALA 81 80 CYS 82 81 ARG 83 82 VAL 84 83 ASN 85 84 HIS 86 85 VAL 87 86 THR 88 87 LEU 89 88 SER 90 89 GLN 91 90 PRO 92 91 LYS 93 92 ILE 94 93 VAL 95 94 LYS 96 95 TRP 97 96 ASP 98 97 ARG 99 98 ASP 100 99 MET 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 $1lds-hkc_mol1 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $1lds-hkc_mol1 'recombinant technology' . Escherichia coli Xa90 pHN1 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 $1lds-hkc_mol1 0.43 mM [U-15N] D2O 10 % [U-2H] H2O 90 % 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_relax _Saveframe_category software _Name relax _Version 'repository checkout' loop_ _Vendor _Address _Electronic_address 'The relax development team' . http://www.nmr-relax.com stop_ loop_ _Task 'data processing' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 600 save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _Details 750 save_ ############################# # NMR applied experiments # ############################# save_600.133_MHz_R1_1 _Saveframe_category NMR_applied_experiment _Experiment_name '600.133 MHz R1' _Sample_label $sample_1 save_ save_600.133_MHz_R2_2 _Saveframe_category NMR_applied_experiment _Experiment_name '600.133 MHz R2' _Sample_label $sample_1 save_ save_600.133_MHz_steady-state_NOE_3 _Saveframe_category NMR_applied_experiment _Experiment_name '600.133 MHz steady-state NOE' _Sample_label $sample_1 save_ save_750.46_MHz_R1_4 _Saveframe_category NMR_applied_experiment _Experiment_name '750.46 MHz R1' _Sample_label $sample_1 save_ save_750.46_MHz_R2_5 _Saveframe_category NMR_applied_experiment _Experiment_name '750.46 MHz R2' _Sample_label $sample_1 save_ save_750.46_MHz_steady-state_NOE_6 _Saveframe_category NMR_applied_experiment _Experiment_name '750.46 MHz steady-state NOE' _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' 0.160 . M pH 7.5 . pH pressure 1 . atm temperature 310 . K stop_ save_ save_600.133_MHz_heteronuclear_NOE_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Software_label $relax stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600.133 _Mol_system_component_name b2m _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type height _NOE_reference_value 0 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 3 GLN 0.421732543389 0.0312130000871 4 ARG 0.817667007403 0.0416283381546 7 LYS 0.821968413082 0.0284492917411 10 VAL 0.799180742467 0.0253160174091 11 TYR 0.759693198939 0.0196729698775 12 SER 0.826238276201 0.0303279986503 14 HIS 0.858287074409 0.0288893954745 17 GLU 0.737983242513 0.0339315717046 18 ASN 0.757085623805 0.0808485869916 19 GLY 0.878779826189 0.0426658564526 20 LYS 0.788278459999 0.0235302792193 21 SER 0.832924856043 0.0241143762324 22 ASN 0.778595553886 0.0296521724216 23 PHE 0.844407222944 0.0336273492948 25 ASN 0.61108669615 0.0195305566253 26 CYS 0.804496025751 0.0215290437299 27 TYR 0.823381660735 0.0254134737856 28 VAL 0.81245299205 0.0290588688629 29 SER 0.794421831099 0.0278984647311 30 GLY 0.754449855529 0.0507954243188 35 ASP 0.83992817487 0.0221280083748 36 ILE 0.82346610603 0.018611149571 40 LEU 0.79746922103 0.0273251295691 41 LEU 0.804286236876 0.0289297757968 43 ASN 0.65059866114 0.0155074701791 44 GLY 0.766088545635 0.0433209090047 45 GLU 0.805322370688 0.0194913051409 46 ARG 0.752239442732 0.038402255782 47 ILE 0.815103684891 0.0286721914143 48 GLU 0.855169866063 0.0352870664218 49 LYS 0.662204702835 0.0288107799583 50 VAL 0.767928025772 0.0226924018339 51 GLU 0.625050537156 0.0181531533027 52 HIS 0.79331426788 0.0226887636392 53 SER 0.805245743014 0.0252781782447 61 TRP 0.727497872023 0.11185766622 65 LEU 0.814619009569 0.0232581628356 66 LEU 0.675146061542 0.0234333046342 67 TYR 0.838370930739 0.0245577987944 68 TYR 0.767153690076 0.0231272993323 69 THR 0.809173538054 0.0226230659583 70 GLU 0.805154170968 0.0212578816442 72 THR 0.89938941194 0.0390801894908 74 THR 0.749100508437 0.0269339761508 75 GLU 0.944574542149 0.291000041766 76 LYS 0.774529625905 0.046859015471 77 ASP 0.760018335514 0.0240238691055 78 GLU 0.788787201123 0.0260974620139 79 TYR 0.748381242778 0.0280024465188 81 CYS 0.791221496938 0.0237366449081 82 ARG 0.805839881625 0.0221447782889 83 VAL 0.792025590762 0.022140224115 84 ASN 0.81610248639 0.0223838052587 85 HIS 0.65651165739 0.0160314262222 87 THR 0.7818448229 0.0236268946477 88 LEU 0.824801276725 0.0185899567678 93 ILE 0.756354046235 0.0190158606021 94 VAL 0.773905332453 0.0230860297558 95 LYS 0.779808577968 0.0218438517943 96 TRP 0.794036618009 0.0236996183905 96 TRP 0.759521235856 0.0264232261055 97 ASP 0.747636358661 0.0286366109964 stop_ save_ save_750.46_MHz_heteronuclear_NOE_2 _Saveframe_category heteronuclear_NOE _Details . loop_ _Software_label $relax stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 750.46 _Mol_system_component_name b2m _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type height _NOE_reference_value 0 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 3 GLN 0.584460595384 0.0508291389218 4 ARG 0.76563696733 0.042505544022 7 LYS 0.864259652075 0.0344582563715 10 VAL 0.82377188722 0.0260029106055 11 TYR 0.859151168042 0.0232595905957 12 SER 0.868203135006 0.0278255002506 14 HIS 0.870375080195 0.0245734508248 17 GLU 0.781710547409 0.0288618186708 18 ASN 0.787299702114 0.0500303874283 19 GLY 0.881226436814 0.0338053501656 20 LYS 0.877400637769 0.0222399895378 21 SER 0.828318424726 0.0222569776837 22 ASN 0.857331320897 0.0277249907362 23 PHE 0.813176575783 0.0324078124701 25 ASN 0.752874619152 0.0207356686597 26 CYS 0.87310852869 0.0241687453079 27 TYR 0.836181477151 0.0277322063762 28 VAL 0.858329900383 0.038646642124 29 SER 0.838035000548 0.0323262487378 30 GLY 0.868379153421 0.0650122575585 35 ASP 0.852122113223 0.026735898985 36 ILE 0.871499548162 0.0215214202514 40 LEU 0.811144013325 0.025126043461 41 LEU 0.853073692927 0.0258500530456 43 ASN 0.741619077069 0.0176547686599 44 GLY 0.904465499025 0.0370045033461 45 GLU 0.846249577909 0.0187057479464 46 ARG 0.827835152344 0.0348977595898 47 ILE 0.826531326716 0.0273412582544 48 GLU 0.813666411968 0.0298241208926 49 LYS 0.726415903516 0.0293411068458 50 VAL 0.567388051986 0.0208029301388 51 GLU 0.753472648183 0.0196200070768 52 HIS 0.862279149077 0.024769075213 53 SER 0.86021396826 0.0279857090846 61 TRP -0.10168311921 0.51170146555 65 LEU 0.875778793933 0.0280245053018 66 LEU 0.793181332776 0.0294405170371 67 TYR 0.841571558372 0.0257728157622 68 TYR 0.828932815478 0.0232772367682 69 THR 0.880510496281 0.0220814551523 70 GLU 0.818883113023 0.0220938121531 72 THR 0.879131191415 0.0293605158699 74 THR 0.838023202113 0.0233785089324 75 GLU 0.83370387915 0.114310191416 76 LYS 0.780938050634 0.0351855017946 77 ASP 0.817865854522 0.0201141550152 78 GLU 0.841343138468 0.0230114886962 79 TYR 0.857651498728 0.0257295449618 81 CYS 0.829906047583 0.0224853508321 82 ARG 0.838919584206 0.0238509798217 83 VAL 0.801742736223 0.024523605684 84 ASN 0.862426664474 0.0252492001109 85 HIS 0.780440330781 0.0187941832371 87 THR 0.871833103356 0.02810414086 88 LEU 0.885510176664 0.0219955594905 93 ILE 0.779568704388 0.0211124694679 94 VAL 0.857588699313 0.0262975957211 95 LYS 0.841612010209 0.0242674302925 96 TRP 0.810275847836 0.0217340473406 96 TRP 0.845290473596 0.0327020202506 97 ASP 0.801477155407 0.0274193442035 stop_ save_ save_order_parameter_list_1 _Saveframe_category S2_parameters _Details 'Bond_length_val: 1.02e-10.' loop_ _Software_label $relax stop_ loop_ _Experiment_label $600.133_MHz_R1_1 $600.133_MHz_R2_2 $600.133_MHz_steady-state_NOE_3 $750.46_MHz_R1_4 $750.46_MHz_R2_5 $750.46_MHz_steady-state_NOE_6 stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Mol_system_component_name b2m _Tau_e_value_units s _Tau_s_value_units s _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Atom_name _Model_fit _S2_value _S2_value_fit_error _Tau_e_value _Tau_e_value_fit_error _S2f_value _S2f_value_fit_error _S2s_value _S2s_value_fit_error _Tau_s_value _Tau_s_value_fit_error _S2H_value _S2H_value_fit_error _S2N_value _S2N_value_fit_error 3 GLN N 'S2f, S2, ts, Rex' 0.495117054839 0.116464491592 . . 0.76185562099 0.0503036076019 0.64752734509 0.120170123688 9.53078172235e-10 3.23185808388e-10 . . . . 4 ARG N S2 0.935526804967 0.0190265990494 . . . . . . . . . . . . 7 LYS N 'S2, Rex' 0.908140904102 0.0148231532269 . . . . . . . . . . . . 10 VAL N 'S2f, S2, ts' 0.846849564381 0.0277527486418 . . 0.919405092491 0.0129191449231 0.936715474223 0.0221387114604 2.49200991678e-09 1.52763673145e-09 . . . . 11 TYR N 'S2f, S2, ts' 0.81997882273 0.0236615568483 . . 0.970375854909 0.0116061907388 0.876069815996 0.0176259494498 2.59285983367e-09 8.32886963573e-10 . . . . 12 SER N 'S2, te, Rex' 0.704583651227 0.0479860045356 6.65831825953e-09 1.86061283587e-09 . . . . . . . . . . 17 GLU N 'S2f, S2, ts' 0.704664155083 0.0250631879002 . . 0.885470785398 0.0164512719966 0.816448700908 0.0191177856743 2.19420173205e-09 5.87423311409e-10 . . . . 18 ASN N 'S2, Rex' 0.870486775785 0.033573981766 . . . . . . . . . . . . 19 GLY N S2 0.929157449705 0.0171765093009 . . . . . . . . . . . . 20 LYS N 'S2, Rex' 0.934437610144 0.00973457837193 . . . . . . . . . . . . 21 SER N 'S2, Rex' 0.808456640358 0.00998601401938 . . . . . . . . . . . . 22 ASN N 'S2, Rex' 0.939107278187 0.0145906491871 . . . . . . . . . . . . 23 PHE N S2 0.918031455511 0.0150296952405 . . . . . . . . . . . . 25 ASN N 'S2f, S2, ts' 0.479242461488 0.0118037920588 . . 0.764562314215 0.00896591561188 0.656198203872 0.0116827536652 1.82895457821e-09 1.07720440864e-10 . . . . 26 CYS N 'S2f, S2, ts' 0.794610364945 0.035007249979 . . 0.917752930356 0.0117145591705 0.908961450046 0.0310365899496 8.14285392884e-09 2.05704990609e-09 . . . . 27 TYR N 'S2f, S2, ts' 0.734590778048 0.0442313815225 . . 0.965466411655 0.0153496116216 0.819964671558 0.0406174608595 5.76649353762e-09 1.72610945691e-09 . . . . 28 VAL N 'S2, Rex' 0.97254276722 0.0156107654815 . . . . . . . . . . . . 30 GLY N S2 0.903324164173 0.0255559950663 . . . . . . . . . . . . 35 ASP N S2 0.940879056432 0.0085135277781 . . . . . . . . . . . . 36 ILE N 'S2, Rex' 0.876853929436 0.0078295373463 . . . . . . . . . . . . 40 LEU N 'S2, te, Rex' 0.884151744203 0.0130916346019 1.37417531479e-11 9.38007210675e-12 . . . . . . . . . . 41 LEU N S2 0.965316690334 0.011988591081 . . . . . . . . . . . . 43 ASN N 'S2f, S2, ts, Rex' 0.582012048511 0.0666283395093 . . 0.796500439423 0.0311698469583 0.730112633738 0.0573951609173 1.66160528043e-09 2.6972919564e-10 . . . . 44 GLY N S2 0.952108536768 0.0203788998077 . . . . . . . . . . . . 45 GLU N 'S2f, S2, ts' 0.702449689839 0.0257587851914 . . 0.927427183357 0.0087475166671 0.785946186971 0.0250298380419 4.1785170202e-09 1.09198923271e-09 . . . . 46 ARG N 'S2f, S2, ts' 0.787883180291 0.0373689743653 . . 0.881891306245 0.0190654660122 0.894273839303 0.0319170576728 2.02580294462e-09 1.37742564502e-09 . . . . 47 ILE N 'S2, Rex' 0.880617645445 0.0133343243034 . . . . . . . . . . . . 48 GLU N 'S2, Rex' 0.819400358556 0.0131929304328 . . . . . . . . . . . . 49 LYS N 'S2f, S2, ts' 0.664261666877 0.0168506708422 . . 0.804962120229 0.0125794535117 0.848036700767 0.0151782841202 1.23366146171e-09 1.59126198622e-10 . . . . 50 VAL N 'S2f, tf, S2, ts' 0.25343445156 0.00805060182845 . . 0.495233410262 0.00915471079088 0.546641956633 0.0102954874727 2.6155662468e-09 4.08005939072e-10 . . . . 51 GLU N 'S2f, S2, ts' 0.468832288648 0.0102146082193 . . 0.792191758991 0.0078375019258 0.622684078213 0.00964263596892 2.04150295461e-09 1.12953941474e-10 . . . . 61 TRP NE1 'S2f, S2, ts' 0.627126623812 0.0591811302658 . . 0.838129935679 0.0444069601741 0.779988321828 0.0566915004284 1.87913181668e-09 1.31890381441e-09 . . . . 66 LEU N 'S2f, S2, ts, Rex' 0.592968838453 0.0799612455611 . . 0.734676776007 0.0350191813095 0.799721432169 0.0784848179172 1.501628567e-09 4.7641842391e-10 . . . . 67 TYR N S2 0.981116842528 0.0123815744628 . . . . . . . . . . . . 68 TYR N 'S2, te' 0.940679719036 0.0153313278037 1.33132312483e-09 5.18867641075e-10 . . . . . . . . . . 69 THR N 'S2f, S2, ts' 0.647553951098 0.0431998139401 . . 0.941476263281 0.0107783440547 0.750670516762 0.0446035214791 8.27509128231e-09 1.73503874484e-09 . . . . 70 GLU N 'S2f, S2, ts' 0.859044429731 0.0242183297473 . . 0.940300141701 0.0112783716645 0.930848545416 0.019434040645 2.54411363517e-09 1.63526866096e-09 . . . . 72 THR N S2 0.932341846708 0.0139006526033 . . . . . . . . . . . . 74 THR N 'S2f, S2, ts' 0.809621966487 0.0244714208811 . . 0.896611270775 0.0127721701347 0.903257879281 0.0189286446027 2.03726015155e-09 1.11578665642e-09 . . . . 75 GLU N S2 0.873278237327 0.0502747130374 . . . . . . . . . . . . 76 LYS N 'S2, te' 0.779884145405 0.0147779518117 1.35101685437e-11 6.55987981522e-12 . . . . . . . . . . 77 ASP N 'S2f, S2, ts, Rex' 0.770148455066 0.0945595746347 . . 0.836216945772 0.056644220305 0.912607005847 0.078460661809 1.71636970336e-09 1.60248309747e-09 . . . . 78 GLU N 'S2f, S2, ts' 0.834542757917 0.028410027437 . . 0.916238636413 0.0131714535981 0.916327575808 0.0236156927916 2.64451601641e-09 1.50768166798e-09 . . . . 79 TYR N 'S2f, S2, ts' 0.728246182273 0.0337614331469 . . 0.893708199442 0.0126025395191 0.840624813318 0.0319722321032 3.59926111476e-09 1.54580921057e-09 . . . . 81 CYS N 'S2, Rex' 0.91310620044 0.0111984097267 . . . . . . . . . . . . 82 ARG N S2 0.947770087353 0.0103344667691 . . . . . . . . . . . . 83 VAL N 'S2, te' 0.930141007361 0.0102900085318 3.18257343339e-11 1.57833892348e-11 . . . . . . . . . . 84 ASN N S2 0.944254440314 0.00963395794316 . . . . . . . . . . . . 85 HIS N 'S2f, S2, ts' 0.598055585039 0.00982322616776 . . 0.722960263215 0.00628379501497 0.821232404422 0.010765431845 1.32404646669e-09 1.18390845035e-10 . . . . 88 LEU N S2 0.984668348136 0.00803802711741 . . . . . . . . . . . . 93 ILE N 'S2, te' 0.86877806393 0.00713310317436 2.87497611183e-11 7.01720554359e-12 . . . . . . . . . . 94 VAL N 'S2f, S2, ts' 0.851657644896 0.0301218024034 . . 0.921211577853 0.0145243982585 0.934476492755 0.0233786340933 2.5503416834e-09 1.57467511719e-09 . . . . 95 LYS N 'S2f, S2, ts, Rex' 0.81271011017 0.108983222251 . . 0.881041526334 0.0478092307792 0.915000171447 0.0889074056236 2.62205061087e-09 2.35481288611e-09 . . . . 96 TRP N 'S2, te, Rex' 0.887287991974 0.0111333682049 1.47230389205e-11 9.07539594436e-12 . . . . . . . . . . 96 TRP NE1 'S2, Rex' 0.777895914302 0.0120236773349 . . . . . . . . . . . . 97 ASP N 'S2, te, Rex' 0.854948583079 0.0145487253236 2.17498536004e-11 8.3904253649e-12 . . . . . . . . . . stop_ save_