data_26710 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Relaxation and model-free data from beta-2-microglobulin and the heavy chain of HLA-B*27:05 in complex with the peptide pVIPR ; _BMRB_accession_number 26710 _BMRB_flat_file_name bmr26710.str _Entry_type original _Submission_date 2015-12-02 _Accession_date 2015-12-02 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; Relaxation and model-free data from beta-2-microglobulin and the heavy chain of the MHC class I complex HLA-B*27:05 in complex with the nonamer peptide pVIPR (RRKWRRWHL). ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ballaschk Martin . . 2 Ziegler Andreas . . 3 Uchanska-Ziegler Barbara . . 4 Diehl Anne . . 5 Schmieder Peter . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count heteronucl_NOE 6 S2_parameters 3 stop_ loop_ _Data_type _Data_type_count "chemical shift anisotropy values" 237 "order parameters" 237 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-12-22 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 19120 'Chemical shifts for the beta-2 Microglobulin subunit of HLA-B*27:05/pVIPR' 25714 'Chemical shifts for the heavy chain of of HLA-B*27:05/pVIPR' stop_ _Original_release_date 2015-12-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation_1 _Saveframe_category entry_citation _Citation_full ; Horne J, d Auvergne EJ, Coles M, Velkov T, Chin Y, Charman WN, et al. Probing the Flexibility of the DsbA Oxidoreductase from Vibrio cholerae a 15N - 1H Heteronuclear NMR Relaxation Analysis of Oxidized and Reduced Forms of DsbA. J Mol Biol. 2007 Aug;371(3):703 16. ; _Citation_title ; Probing the Flexibility of the DsbA Oxidoreductase from Vibrio cholerae - a 15N - 1H Heteronuclear NMR Relaxation Analysis of Oxidized and Reduced Forms of DsbA ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17585933 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Horne James H. . 2 d'Auvergne Edward J. . 3 Coles Murray H . 4 Velkov Tony H . 5 Chen Yanni H . 6 Charman William N. . 7 Prankerd Richard H . 8 Gooley Paul R. . 9 J. Martin Scanlon . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of Molecular Biology' _Journal_volume 371 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 703 _Page_last 716 _Year 2007 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_entry_citation_2 _Saveframe_category 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_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 107 _Page_last 119 _Year 2008 _Details . save_ save_entry_citation_3 _Saveframe_category 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_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 121 _Page_last 133 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name B2705/pVIPR _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'heavy chain' $1ogt-hkca_mol1 b2m $1ogt-hkca_mol2 pVIPR $1ogt-hkca_mol3 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_1ogt-hkca_mol1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 1ogt-hkca_mol1 _Molecular_mass . _Mol_thiol_state 'free and disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 292 _Mol_residue_sequence ; MAHHHHHHVDDDDKIGSHSM RYFHTSVSRPGRGEPRFITV GYVDDTLFVRFDSDAASPRE EPRAPWIEQEGPEYWDRETQ ICKAKAQTDREDLRTLLRYY NQSEAGSHTLQNMYGCDVGP DGRLLRGYHQDAYDGKDYIA LNEDLSSWTAADTAAQITQR KWEAARVAEQLRAYLEGECV EWLRRYLENGKETLQRADPP KTHVTHHPISDHEATLRCWA LGFYPAEITLTWQRDGEDQT QDTELVETRPAGDRTFQKWA AVVVPSGEEQRYTCHVQHEG LPKPLTLRWEPS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -14 MET 2 -13 ALA 3 -12 HIS 4 -11 HIS 5 -10 HIS 6 -9 HIS 7 -8 HIS 8 -7 HIS 9 -6 VAL 10 -5 ASP 11 -4 ASP 12 -3 ASP 13 -2 ASP 14 -1 LYS 15 0 ILE 16 1 GLY 17 2 SER 18 3 HIS 19 4 SER 20 5 MET 21 6 ARG 22 7 TYR 23 8 PHE 24 9 HIS 25 10 THR 26 11 SER 27 12 VAL 28 13 SER 29 14 ARG 30 15 PRO 31 16 GLY 32 17 ARG 33 18 GLY 34 19 GLU 35 20 PRO 36 21 ARG 37 22 PHE 38 23 ILE 39 24 THR 40 25 VAL 41 26 GLY 42 27 TYR 43 28 VAL 44 29 ASP 45 30 ASP 46 31 THR 47 32 LEU 48 33 PHE 49 34 VAL 50 35 ARG 51 36 PHE 52 37 ASP 53 38 SER 54 39 ASP 55 40 ALA 56 41 ALA 57 42 SER 58 43 PRO 59 44 ARG 60 45 GLU 61 46 GLU 62 47 PRO 63 48 ARG 64 49 ALA 65 50 PRO 66 51 TRP 67 52 ILE 68 53 GLU 69 54 GLN 70 55 GLU 71 56 GLY 72 57 PRO 73 58 GLU 74 59 TYR 75 60 TRP 76 61 ASP 77 62 ARG 78 63 GLU 79 64 THR 80 65 GLN 81 66 ILE 82 67 CYS 83 68 LYS 84 69 ALA 85 70 LYS 86 71 ALA 87 72 GLN 88 73 THR 89 74 ASP 90 75 ARG 91 76 GLU 92 77 ASP 93 78 LEU 94 79 ARG 95 80 THR 96 81 LEU 97 82 LEU 98 83 ARG 99 84 TYR 100 85 TYR 101 86 ASN 102 87 GLN 103 88 SER 104 89 GLU 105 90 ALA 106 91 GLY 107 92 SER 108 93 HIS 109 94 THR 110 95 LEU 111 96 GLN 112 97 ASN 113 98 MET 114 99 TYR 115 100 GLY 116 101 CYS 117 102 ASP 118 103 VAL 119 104 GLY 120 105 PRO 121 106 ASP 122 107 GLY 123 108 ARG 124 109 LEU 125 110 LEU 126 111 ARG 127 112 GLY 128 113 TYR 129 114 HIS 130 115 GLN 131 116 ASP 132 117 ALA 133 118 TYR 134 119 ASP 135 120 GLY 136 121 LYS 137 122 ASP 138 123 TYR 139 124 ILE 140 125 ALA 141 126 LEU 142 127 ASN 143 128 GLU 144 129 ASP 145 130 LEU 146 131 SER 147 132 SER 148 133 TRP 149 134 THR 150 135 ALA 151 136 ALA 152 137 ASP 153 138 THR 154 139 ALA 155 140 ALA 156 141 GLN 157 142 ILE 158 143 THR 159 144 GLN 160 145 ARG 161 146 LYS 162 147 TRP 163 148 GLU 164 149 ALA 165 150 ALA 166 151 ARG 167 152 VAL 168 153 ALA 169 154 GLU 170 155 GLN 171 156 LEU 172 157 ARG 173 158 ALA 174 159 TYR 175 160 LEU 176 161 GLU 177 162 GLY 178 163 GLU 179 164 CYS 180 165 VAL 181 166 GLU 182 167 TRP 183 168 LEU 184 169 ARG 185 170 ARG 186 171 TYR 187 172 LEU 188 173 GLU 189 174 ASN 190 175 GLY 191 176 LYS 192 177 GLU 193 178 THR 194 179 LEU 195 180 GLN 196 181 ARG 197 182 ALA 198 183 ASP 199 184 PRO 200 185 PRO 201 186 LYS 202 187 THR 203 188 HIS 204 189 VAL 205 190 THR 206 191 HIS 207 192 HIS 208 193 PRO 209 194 ILE 210 195 SER 211 196 ASP 212 197 HIS 213 198 GLU 214 199 ALA 215 200 THR 216 201 LEU 217 202 ARG 218 203 CYS 219 204 TRP 220 205 ALA 221 206 LEU 222 207 GLY 223 208 PHE 224 209 TYR 225 210 PRO 226 211 ALA 227 212 GLU 228 213 ILE 229 214 THR 230 215 LEU 231 216 THR 232 217 TRP 233 218 GLN 234 219 ARG 235 220 ASP 236 221 GLY 237 222 GLU 238 223 ASP 239 224 GLN 240 225 THR 241 226 GLN 242 227 ASP 243 228 THR 244 229 GLU 245 230 LEU 246 231 VAL 247 232 GLU 248 233 THR 249 234 ARG 250 235 PRO 251 236 ALA 252 237 GLY 253 238 ASP 254 239 ARG 255 240 THR 256 241 PHE 257 242 GLN 258 243 LYS 259 244 TRP 260 245 ALA 261 246 ALA 262 247 VAL 263 248 VAL 264 249 VAL 265 250 PRO 266 251 SER 267 252 GLY 268 253 GLU 269 254 GLU 270 255 GLN 271 256 ARG 272 257 TYR 273 258 THR 274 259 CYS 275 260 HIS 276 261 VAL 277 262 GLN 278 263 HIS 279 264 GLU 280 265 GLY 281 266 LEU 282 267 PRO 283 268 LYS 284 269 PRO 285 270 LEU 286 271 THR 287 272 LEU 288 273 ARG 289 274 TRP 290 275 GLU 291 276 PRO 292 277 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_1ogt-hkca_mol2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 1ogt-hkca_mol2 _Molecular_mass 11864.3434 _Mol_thiol_state 'all disulfide bound' _Details . _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_ save_1ogt-hkca_mol3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 1ogt-hkca_mol3 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 9 _Mol_residue_sequence ; RRKWRRWHL ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 ARG 3 LYS 4 TRP 5 ARG 6 ARG 7 TRP 8 HIS 9 LEU 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 $1ogt-hkca_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 _Variant _Vector_name $1ogt-hkca_mol1 'recombinant technology' . Escherichia coli BL21(DE3) Rosetta2 'pET 46 Ek/LIC' 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 $1ogt-hkca_mol1 0.330 mM '[U-15N; U-2H]' $1ogt-hkca_mol2 0.330 mM 'natural abundance' $1ogt-hkca_mol3 0.330 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $1ogt-hkca_mol1 0.330 mM [U-2H] $1ogt-hkca_mol2 0.330 mM [U-15N] $1ogt-hkca_mol3 0.330 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '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_600.18_MHz_R1_1 _Saveframe_category NMR_applied_experiment _Experiment_name '600.18 MHz R1' _Sample_label $sample_1 save_ save_600.18_MHz_R2_2 _Saveframe_category NMR_applied_experiment _Experiment_name '600.18 MHz R2' _Sample_label $sample_1 save_ save_600.18_MHz_steady-state_NOE_3 _Saveframe_category NMR_applied_experiment _Experiment_name '600.18 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_ save_600.18_MHz_R1_7 _Saveframe_category NMR_applied_experiment _Experiment_name '600.18 MHz R1' _Sample_label $sample_2 save_ save_600.18_MHz_R2_8 _Saveframe_category NMR_applied_experiment _Experiment_name '600.18 MHz R2' _Sample_label $sample_2 save_ save_600.18_MHz_steady-state_NOE_9 _Saveframe_category NMR_applied_experiment _Experiment_name '600.18 MHz steady-state NOE' _Sample_label $sample_2 save_ save_750.46_MHz_R1_10 _Saveframe_category NMR_applied_experiment _Experiment_name '750.46 MHz R1' _Sample_label $sample_2 save_ save_750.46_MHz_R2_11 _Saveframe_category NMR_applied_experiment _Experiment_name '750.46 MHz R2' _Sample_label $sample_2 save_ save_750.46_MHz_steady-state_NOE_12 _Saveframe_category NMR_applied_experiment _Experiment_name '750.46 MHz steady-state NOE' _Sample_label $sample_2 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_600.18_MHz_hetNOE_bn_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 600.18 _Mol_system_component_name b2m _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _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 0.314299646618 0.0928013170646 8 ILE 0.702887151656 0.0846059711307 9 GLN 0.897775747187 0.0901454294003 12 SER 1.02059695702 0.107521259924 13 ARG 0.746241501253 0.0847207276496 14 HIS 0.78577864129 0.0602223558573 17 GLU 0.745996118905 0.0978949551278 19 GLY 0.783856394599 0.105496789672 20 LYS 0.866345793754 0.0541286917645 23 PHE 0.694455469122 0.059523954965 25 ASN 0.802879098427 0.0969332343705 26 CYS 0.838091690254 0.0762225113425 27 TYR 0.713160605197 0.0944221762213 29 SER 0.741946997218 0.0951388929649 30 GLY 0.820691873982 0.0895755839348 31 PHE 1.08268264326 0.0867150148388 34 SER 0.782496311238 0.171947745444 35 ASP 0.639916366255 0.034158972887 37 GLU 0.824903636587 0.0878773423409 38 VAL 0.79067076694 0.0625220097391 40 LEU 0.786051410217 0.0835369558074 41 LEU 0.831907537499 0.0958374261919 43 ASN 0.818174211012 0.0801221814768 44 GLY 0.861099827964 0.0949859026471 45 GLU 0.781352423598 0.0481305885162 46 ARG 0.767275744614 0.0833563355757 47 ILE 0.769173076627 0.100893502575 48 GLU 0.768253301473 0.0730032553334 49 LYS 0.537183180186 0.0533198287658 51 GLU 0.644594916037 0.0600793633495 52 HIS 0.755983062397 0.0434484252562 53 SER 0.800418945569 0.13092190159 54 ASP 1.35487468322 0.343938844889 55 LEU 0.591923501015 0.0737152074546 56 SER 0.963341655594 0.122444018219 57 PHE 0.815661408362 0.0893168765359 58 SER 0.839363270925 0.108977068284 60 ASP 0.701322416514 0.0589086373581 61 TRP 0.950421975391 0.102921840307 61 TRP 0.90138630033 0.0699277641546 62 SER 0.980659811084 0.10459615578 63 PHE 0.887948781413 0.123956539631 64 TYR 0.780594607563 0.0790059841672 65 LEU 0.721960322347 0.0823899058336 66 LEU 0.828435675066 0.120075811172 67 TYR 0.863661876965 0.0929924593826 68 TYR 0.815362426902 0.0825816915619 69 THR 0.758388064828 0.0749280253762 70 GLU 0.737206495411 0.0497584021386 71 PHE 0.799847800536 0.0712377592601 72 THR 0.770470304536 0.0695967910845 74 THR 0.689156745718 0.0585946114642 75 GLU 0.627175295859 0.130660203039 76 LYS 0.383623710538 0.0490527833966 77 ASP 0.636974231545 0.0466021358841 79 TYR 0.712627391183 0.0701936554423 81 CYS 0.720226348284 0.0767156385417 82 ARG 0.894430380799 0.0823960010335 83 VAL 0.753224268099 0.0937313068655 84 ASN 0.816944974331 0.0811436014728 85 HIS 0.827587580429 0.0554265183857 86 VAL 0.642689008195 0.0780654125361 87 THR 0.648331019206 0.075533812754 88 LEU 0.803600140912 0.0576174915064 90 GLN 0.64596485579 0.0310628231395 92 LYS 0.857473612294 0.0853960199467 93 ILE 0.720629459607 0.0581116769183 94 VAL 1.03526657544 0.107706842458 95 LYS 0.813807948383 0.0656774214378 96 TRP 0.784444373688 0.0997021425783 96 TRP 0.734304244473 0.0661487808181 97 ASP 0.762690135333 0.081755732116 98 ARG 0.73215381739 0.0807450519328 99 ASP 0.773843796799 0.0547273504027 100 MET 0.688173450762 0.0497620829932 stop_ save_ save_750.46_MHz_hetNOE_bn_2 _Saveframe_category heteronuclear_NOE _Details . 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 'relative intensities' _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 0.537383181016 0.116997524509 8 ILE 0.697297010754 0.10334711604 9 GLN 0.8074294055 0.083744139675 12 SER 0.725304490818 0.0714233474883 13 ARG 0.869976633863 0.0926823537529 14 HIS 0.808853912363 0.0610863789807 17 GLU 0.682947661342 0.0908242599656 19 GLY 0.767525238048 0.0963080191717 20 LYS 0.785767284637 0.0488522791549 23 PHE 0.953469362132 0.0856328989753 25 ASN 0.882678034634 0.0946276221426 26 CYS 0.753670919631 0.0684132018424 27 TYR 0.842350046478 0.0923491917879 29 SER 0.7444714436 0.0885691482444 30 GLY 0.82412767907 0.0786958755995 31 PHE 0.754813776045 0.0647550429496 34 SER 0.764406682134 0.154667247729 35 ASP 0.721095445939 0.0388502130506 37 GLU 0.759563956969 0.0756695701215 38 VAL 0.734660044871 0.0608568924073 40 LEU 0.708126712754 0.0768788371975 41 LEU 0.828490576744 0.0888371980145 43 ASN 0.895222358175 0.0898602885458 44 GLY 0.883664076614 0.0964816065974 45 GLU 0.738049454021 0.0496022593681 46 ARG 0.819140297563 0.0903562516598 47 ILE 0.742552481859 0.0883999907361 48 GLU 0.542064180019 0.0697074419306 49 LYS 0.468508858261 0.0583846291298 51 GLU 0.629139523446 0.0655276940889 52 HIS 0.779595224886 0.0482217326934 53 SER 0.961877322472 0.143882206249 54 ASP 1.16803848338 0.282360110456 55 LEU 0.695827815074 0.0921530775844 56 SER 0.731279930548 0.0807205399458 57 PHE 0.659865786318 0.0693559969723 58 SER 0.749945005385 0.0902016112461 60 ASP 0.794017965986 0.0631394107387 61 TRP 0.738560538551 0.0842895678305 61 TRP 0.774945399105 0.0697728800267 62 SER 0.983325173083 0.0924416829218 63 PHE 0.856827122683 0.107410630724 64 TYR 0.749584308913 0.0733673038939 65 LEU 0.864914756136 0.0855636712041 66 LEU 0.823229076575 0.0929581135376 67 TYR 0.750701623943 0.0943818461924 68 TYR 0.725247302388 0.0615876835212 69 THR 0.758891171005 0.0696058742621 70 GLU 0.63282813129 0.0491462807096 71 PHE 0.839201458418 0.0843203758464 72 THR 0.69866923016 0.0631255975487 74 THR 0.757847560215 0.0645707346416 75 GLU 1.11816872134 0.312206993975 76 LYS 0.483371693162 0.0594448755982 77 ASP 0.710481626837 0.052032807723 79 TYR 0.750307573247 0.0861619982653 81 CYS 0.789333549238 0.0761438006922 82 ARG 0.758977289309 0.0724895036536 83 VAL 0.868125543443 0.103188285473 84 ASN 0.636219383888 0.0747478767176 85 HIS 0.718014500934 0.0496232474974 86 VAL 0.783125113453 0.100957379247 87 THR 0.699531328302 0.0681197113861 88 LEU 0.712090085478 0.0533600297378 90 GLN 0.659399121092 0.0315060641594 92 LYS 0.574061233221 0.0676503673907 93 ILE 0.709478165217 0.0587849796017 94 VAL 0.801941177271 0.0864048878458 95 LYS 0.796201683969 0.0679497835798 96 TRP 0.720658263222 0.0818678725034 96 TRP 0.729514921783 0.0722836295804 97 ASP 0.821126791921 0.0887704096575 98 ARG 0.670131398642 0.0936672454894 99 ASP 0.818132994038 0.0554954336876 100 MET 0.664793721532 0.0479970104346 stop_ save_ save_600.18_MHz_hetNOE_b2m_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 600.18 _Mol_system_component_name 'heavy chain' _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _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 203 HIS 0.734456596201 0.0349060960532 206 HIS 0.819971327515 0.0315426278983 209 ILE 0.723148550818 0.0377120828612 210 SER 0.652721286678 0.0460349299861 212 HIS 0.912833152059 0.152644116169 213 GLU 0.693045004566 0.0382263675099 214 ALA 0.817513973326 0.0295957594113 215 THR 0.817453148215 0.0296340306114 218 CYS 0.903318583998 0.0372979862021 219 TRP 0.855462250293 0.0308222383431 222 GLY 0.730682065071 0.0314802099856 224 TYR 0.851711620977 0.0305161498416 227 GLU 0.745517641592 0.0263438431223 228 ILE 0.775564626768 0.0251065172767 231 THR 0.818771058863 0.0296722166986 232 TRP 0.772803962214 0.0315401973165 233 GLN 0.779307932784 0.0318344859955 234 ARG 0.798992100195 0.0343849559759 235 ASP 0.804423702563 0.0384305742414 236 GLY 0.784824959942 0.0542202758584 237 GLU 0.746776276154 0.0315205391338 242 ASP 0.560185920983 0.0434478248049 243 THR 0.61184488414 0.0372715335255 244 GLU 0.809305772345 0.0332255314511 245 LEU 0.769441771888 0.026538916291 246 VAL 0.602775466366 0.0292940773041 247 GLU 0.79442859524 0.0288037035993 249 ARG 0.765390561297 0.0350367195547 251 ALA 0.799362829403 0.0409812961375 252 GLY 0.836544181555 0.0534448511505 254 ARG 0.671021327592 0.0772756231783 255 THR 0.681094082982 0.0518499907923 256 PHE 0.80325552185 0.0320263376345 257 GLN 0.882327648135 0.0306449673962 258 LYS 0.85965659448 0.0287729937213 259 TRP 0.821436705865 0.0343308953338 260 ALA 0.852582787701 0.0289739061492 261 ALA 0.82150353484 0.0377793433146 263 VAL 0.79336859275 0.0295176922845 266 SER 0.754209037584 0.0253287862393 267 GLY 0.733223349306 0.0327426479981 269 GLU 0.787318995821 0.0465427852816 270 GLN 0.789248101392 0.0406883496759 271 ARG 0.816272507266 0.0448967867573 272 TYR 0.795591823241 0.0394297427827 273 THR 0.795385850364 0.0339553626302 275 HIS 0.857457867906 0.0361571171695 276 VAL 0.788776914028 0.0314070174467 278 HIS 0.791178353217 0.0301341303911 279 GLU 0.861015414375 0.0311216721079 280 GLY 0.77267884395 0.0406717263833 281 LEU 0.619576477754 0.0290029671973 287 LEU 0.766985696544 0.0326468972856 289 TRP 0.664353081648 0.0303246497213 290 GLU 0.23446047371 0.020106659539 stop_ save_ save_750.46_MHz_hetNOE_b2m_2 _Saveframe_category heteronuclear_NOE _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 750.46 _Mol_system_component_name 'heavy chain' _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _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 203 HIS 0.716008325258 0.0489473427942 206 HIS 0.859939069566 0.0520750205789 209 ILE 0.722570088831 0.0687465009887 210 SER 0.621826147464 0.0522415249569 212 HIS 0.563562303837 0.12079254802 213 GLU 0.745306823058 0.0514296022531 214 ALA 0.862194595373 0.0451838915662 215 THR 0.707135457303 0.0456538359735 218 CYS 0.814692504719 0.0544667503075 219 TRP 0.808821477036 0.0457842296729 222 GLY 0.698790387682 0.0497838078968 224 TYR 0.804353367445 0.0468356217761 227 GLU 0.756727990692 0.0359668586548 228 ILE 0.873243213104 0.0401241407124 231 THR 0.668986265801 0.0411544507772 232 TRP 0.742054353276 0.0467376818764 233 GLN 0.767317672158 0.0562034774873 234 ARG 0.754570881938 0.0512946743104 235 ASP 0.669599243921 0.0566018857816 236 GLY 0.626549240249 0.0603983342367 237 GLU 0.675012007171 0.0447863020486 242 ASP 0.643938541753 0.0726731793735 243 THR 0.59482422103 0.045854888295 244 GLU 0.7538862584 0.0496408123694 245 LEU 0.855243961826 0.0518474383414 246 VAL 0.569201789521 0.0429853540142 247 GLU 0.798668932004 0.0426819792656 249 ARG 0.813711350782 0.0554650857478 251 ALA 0.864770238033 0.0581915773736 252 GLY 0.83045844963 0.08080392229 254 ARG 0.836521142407 0.114853068267 255 THR 0.700098688472 0.0774791966142 256 PHE 0.787278667618 0.045684286433 257 GLN 0.81260534581 0.0461094107192 258 LYS 0.811208482132 0.0430047972695 259 TRP 0.902528324471 0.0595372865388 260 ALA 0.848600873133 0.0478226343398 261 ALA 0.822151338826 0.0712813697528 263 VAL 0.727890528343 0.0445840918527 266 SER 0.71047514519 0.0418056937485 267 GLY 0.724898939537 0.0552034887583 269 GLU 0.907740392205 0.0743024887409 270 GLN 0.678790655857 0.0560418525603 271 ARG 0.75421971788 0.0554765464887 272 TYR 0.687639254241 0.0536290471986 273 THR 0.953242758549 0.0629822301516 275 HIS 0.8595221269 0.0603306454085 276 VAL 0.841114079765 0.0509078542177 278 HIS 0.731203262158 0.0387965217032 279 GLU 0.787724179804 0.0462320467677 280 GLY 0.814866047972 0.0751367229056 281 LEU 0.571887871141 0.0416316854351 287 LEU 0.703603725504 0.0512501297347 289 TRP 0.719663829808 0.0504308359647 290 GLU 0.276253252094 0.0317726145546 stop_ save_ save_600.18_MHz_hetNOE_top_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600.18 _Mol_system_component_name 'heavy chain' _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _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 17 SER 0.508228825866 0.0305594404625 19 SER 0.801994526237 0.0364366761781 20 MET 0.900343715301 0.0550892734914 22 TYR 0.862533110115 0.0421095042257 25 THR 0.878283953216 0.0705347886932 27 VAL 0.62336301672 0.0267616565913 28 SER 0.853804789406 0.0471638226603 29 ARG 0.838962824022 0.0425876723083 31 GLY 0.115168644326 0.158034426372 34 GLU 0.632828748628 0.0441752259204 36 ARG 0.875691605502 0.0626807124535 37 PHE 0.73908645325 0.0491038180194 38 ILE 0.818662407576 0.0291796503991 39 THR 0.865048642595 0.0426653580106 40 VAL 0.879136062627 0.0524245169541 41 GLY 0.884761246592 0.057202978479 42 TYR 0.910233466918 0.0350254304056 44 ASP 0.834479293059 0.0322331062273 45 ASP 0.853833171628 0.0438987374064 46 THR 0.884899997613 0.0461656035449 47 LEU 0.825599709028 0.0296018054569 49 VAL 0.884243745112 0.0728879129355 50 ARG 0.854034460647 0.0425579339556 51 PHE 0.889311102131 0.0549029182061 52 ASP 0.853427355331 0.0450985391371 53 SER 0.765871345942 0.0363530804271 54 ASP 0.74803376347 0.0328984542117 55 ALA 0.100111742854 0.0243252177273 56 ALA 0.375343844306 0.0693268817884 57 SER 0.336010474433 0.072442666887 63 ARG 0.873378564468 0.0572629906482 64 ALA 0.928287772648 0.0555822196077 66 TRP 0.858802811174 0.0473973903305 67 ILE 0.738979073899 0.0536221751978 70 GLU 0.877688557472 0.0349964783425 71 GLY 0.762445966619 0.0311090522741 73 GLU 0.825285344484 0.0527881232662 74 TYR 0.768828081106 0.0394928062035 75 TRP 0.80378866146 0.0546114346688 77 ARG 1.01826685267 0.080226128206 78 GLU 0.745222730603 0.0611658855987 80 GLN 0.743715045696 0.0616837898835 87 GLN 0.927925836402 0.240106712108 89 ASP 0.893842721366 0.096650434066 90 ARG 0.860161234172 0.0615786271971 91 GLU 0.937398897623 0.0816518437142 92 ASP 0.724129801519 0.0718284895243 94 ARG 0.873738256091 0.0665115621139 97 LEU 0.910589065496 0.0666967629285 98 ARG 0.868180755759 0.0501553008622 99 TYR 0.848828709422 0.0537372578132 100 TYR 0.846561164889 0.0432215646686 106 GLY 0.196446442059 0.144323019714 109 THR 0.787597034238 0.0530865142821 110 LEU 0.779923578695 0.062823668352 112 ASN 0.914446659515 0.0781024996907 113 MET 0.752293013949 0.070091811807 115 GLY 0.899731289552 0.0583994257315 116 CYS 0.776505081805 0.0513090749729 117 ASP 0.944196718434 0.047295497144 118 VAL 0.780725136835 0.0372129845313 119 GLY 0.765744015185 0.0328723799858 125 LEU 0.819268583209 0.0539897900117 126 ARG 0.777755943316 0.0593744365363 127 GLY 0.902708774731 0.0492784227127 130 GLN 0.769767996618 0.0490246921567 134 ASP 0.951977389812 0.0829784980847 135 GLY 1.00105791204 0.150011968237 136 LYS 0.911769710804 0.0597763725326 139 ILE 0.843915106558 0.0795294687399 140 ALA 0.885008967887 0.0685248898587 141 LEU 0.891244072991 0.0628681740793 144 ASP 0.879721389817 0.0398133827733 145 LEU 0.874198274073 0.0391476058385 147 SER 0.585037428719 0.0523985439176 148 TRP 0.858361029444 0.0274394382803 149 THR 0.833658441024 0.039717850457 150 ALA 0.776291382639 0.0333420719123 151 ALA 0.752080390696 0.0487160041871 152 ASP 0.706489012622 0.0351999052041 153 THR 0.710565599267 0.0946965474913 154 ALA 0.763015304913 0.0481819305969 156 GLN 0.900994747572 0.0619430557727 158 THR 0.823437414253 0.0804782277524 160 ARG 0.871403039098 0.0633616284692 161 LYS 0.819169991058 0.0409848984037 163 GLU 0.855411445295 0.0651347740573 165 ALA 0.823772951814 0.0615345457859 166 ARG 0.859996637522 0.0544636351452 167 VAL 0.67732687876 0.0857549949263 168 ALA 0.745888938041 0.0659236726653 169 GLU 0.703785583061 0.0548534992983 172 ARG 1.77030510318 0.67500061085 173 ALA 0.831006821194 0.0851078983266 174 TYR 0.858837205758 0.0487683620545 176 GLU 0.790630978337 0.0745257257637 177 GLY 0.817728278285 0.0403182262763 178 GLU 0.777002965615 0.0452977374761 180 VAL 0.839871342403 0.050388484244 181 GLU 0.95090109999 0.0525883120872 183 LEU 0.84843201664 0.0423445852601 184 ARG 0.830478367369 0.0573430617888 190 GLY 0.833250348536 0.0654337318393 191 LYS 0.771621054862 0.0388225289085 192 GLU 0.782057713951 0.0412544430628 193 THR 0.772983463828 0.0658153931719 194 LEU 0.683180437197 0.0554179616443 stop_ save_ save_750.46_MHz_hetNOE_top_2 _Saveframe_category heteronuclear_NOE _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 750.46 _Mol_system_component_name 'heavy chain' _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _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 17 SER 0.522636300805 0.0421716450901 19 SER 0.908933934262 0.0639966489097 20 MET 0.941327107365 0.0750737268171 22 TYR 0.81221754745 0.0624431542348 25 THR 0.7672848165 0.0859140467415 27 VAL 0.694607397872 0.037135426225 28 SER 0.821660534216 0.0645510916209 29 ARG 0.749433388183 0.0600452605548 31 GLY 0.614405017074 0.158141348914 34 GLU 0.652714905335 0.0612793089273 36 ARG 0.668325245498 0.086657100933 37 PHE 0.756467679999 0.0767378818647 38 ILE 0.806979418177 0.0418345200792 39 THR 0.839935198224 0.0707102899895 40 VAL 0.753830986049 0.0824794177747 41 GLY 0.91328776476 0.0940060272116 42 TYR 0.863006032824 0.0509419850546 44 ASP 0.773082389808 0.0478201004375 45 ASP 0.833901599679 0.0644225944893 46 THR 0.87346678068 0.0734679791819 47 LEU 0.743371615351 0.0465834970934 49 VAL 0.950934875656 0.102142565168 50 ARG 0.823524177159 0.0614196363248 51 PHE 0.82968774047 0.0808191047535 52 ASP 0.787925025418 0.06250846251 53 SER 0.80112189265 0.0612240888034 54 ASP 0.754294819276 0.0474097761877 55 ALA 0.223996387649 0.0364136320172 56 ALA 0.243099596458 0.0730295522893 57 SER 0.447134108417 0.0875773590669 63 ARG 0.707798598291 0.0690089226196 64 ALA 0.76260217732 0.0696952442933 66 TRP 0.81156296712 0.062357925163 67 ILE 0.859593982522 0.082158657729 70 GLU 0.781065700579 0.049581274272 71 GLY 0.816885301136 0.0534733620588 73 GLU 0.704042036261 0.070027364276 74 TYR 0.727838876128 0.0528591797401 75 TRP 0.837962464658 0.0811357908615 77 ARG 0.632644103438 0.0747193149581 78 GLU 0.872099836535 0.0957104339805 80 GLN 0.759691172661 0.106452725594 87 GLN 1.09767630629 0.410176483925 89 ASP 0.930821313077 0.139548923861 90 ARG 0.791293610002 0.0869376200405 91 GLU 0.763115273981 0.0890548768458 92 ASP 0.792974716663 0.114637487449 94 ARG 0.692392190899 0.0805372828081 97 LEU 0.784733141393 0.0840875426432 98 ARG 0.833728959987 0.0738006523674 99 TYR 0.997287275833 0.0877058476039 100 TYR 0.843351720538 0.0616220005639 106 GLY 0.282257869785 0.130468322225 109 THR 0.841412821257 0.0901409175265 110 LEU 0.593207875473 0.0852809043384 112 ASN 0.834115140433 0.104335753274 113 MET 1.08297844395 0.163433525263 115 GLY 0.890782712757 0.084281845535 116 CYS 0.711166476432 0.0716193583519 117 ASP 0.718611313049 0.0551466494232 118 VAL 0.873151786729 0.0590294096669 119 GLY 0.771298214844 0.0545769700274 125 LEU 0.795098273268 0.0803169455797 126 ARG 0.77536625915 0.0837535732428 127 GLY 0.852052643082 0.0744544649028 130 GLN 0.894225235689 0.0868941617323 134 ASP 0.794093644634 0.117801612763 135 GLY 0.789850724191 0.173383155811 136 LYS 0.812626165874 0.0783959294464 139 ILE 0.771908188654 0.0917253194751 140 ALA 0.797282970785 0.0925915128236 141 LEU 0.841995280517 0.0749956354528 144 ASP 0.786499249777 0.0451417783842 145 LEU 0.85520217181 0.0626350812328 147 SER 0.573177385764 0.0712590650225 148 TRP 0.812206717103 0.0415222077933 149 THR 0.796708617655 0.0564390210935 150 ALA 0.693187687975 0.0497600990241 151 ALA 0.73662994908 0.0716429809123 152 ASP 0.821528787066 0.0562937833768 153 THR 0.728390205619 0.113236950878 154 ALA 0.664778343069 0.0618151507065 156 GLN 0.746012585361 0.0756696340982 158 THR 0.722877672372 0.103631854815 160 ARG 0.755695924397 0.0736694404144 161 LYS 0.730260844489 0.0550447251445 163 GLU 0.819593617383 0.0929146280155 165 ALA 0.871031503583 0.0842653063385 166 ARG 0.813521621654 0.0753005766047 167 VAL 0.831252445251 0.135068960494 168 ALA 0.883773547892 0.126993963825 169 GLU 0.755703880272 0.102230973313 172 ARG 0.110307836906 0.228205481217 173 ALA 0.895414908476 0.120301555913 174 TYR 0.761415676333 0.0621968040448 176 GLU 0.664578017376 0.0896172189987 177 GLY 0.769509438954 0.0537052014771 178 GLU 0.832193021113 0.084407832016 180 VAL 0.786446246494 0.0712205295129 181 GLU 0.659629318303 0.0586242633408 183 LEU 0.899799546357 0.0588669508943 184 ARG 0.966120778755 0.103946074781 190 GLY 0.697959298143 0.102601323144 191 LYS 0.781136271326 0.0572173337096 192 GLU 0.725092092948 0.0590933412543 193 THR 0.750024866793 0.0861293505874 194 LEU 0.795634599147 0.0887392052392 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 $600.18_MHz_R1_1 stop_ loop_ _Sample_label $sample_1 $sample_2 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' 0.595358842411 0.0406595967542 . . 0.801326791994 0.0417125508481 0.742966350757 0.0338886564612 9.3463234053e-10 1.22020497746e-10 . . . . 8 ILE N 'S2, te' 0.746010804474 0.0569173296274 1.12634241017e-11 2.14402049563e-11 . . . . . . . . . . 9 GLN N 'S2, Rex' 0.790627328939 0.0599335502035 . . . . . . . . . . . . 12 SER N S2 0.830742701206 0.0418853410172 . . . . . . . . . . . . 13 ARG N S2 0.889490420599 0.0572295192201 . . . . . . . . . . . . 14 HIS N S2 0.857078994067 0.0314377684597 . . . . . . . . . . . . 17 GLU N 'S2, te' 0.820732246013 0.0528877302725 1.5235471587e-11 1.06996407996e-10 . . . . . . . . . . 19 GLY N S2 0.87101007633 0.0584467387171 . . . . . . . . . . . . 20 LYS N S2 0.899467126259 0.0216129382254 . . . . . . . . . . . . 23 PHE N S2 0.831084301477 0.0338365327838 . . . . . . . . . . . . 25 ASN N 'S2, Rex' 0.811848030187 0.0692021339167 . . . . . . . . . . . . 26 CYS N S2 0.807586674687 0.0439429800879 . . . . . . . . . . . . 27 TYR N S2 0.851802303293 0.0684599285785 . . . . . . . . . . . . 29 SER N 'S2, te' 0.914766673102 0.0487304912615 2.51041492438e-11 7.18139520589e-10 . . . . . . . . . . 30 GLY N S2 0.85860009656 0.0477033507092 . . . . . . . . . . . . 31 PHE N S2 0.897457061216 0.0374454642409 . . . . . . . . . . . . 35 ASP N 'S2f, S2, ts' 0.852471205305 0.0205633228246 . . 0.881390020956 0.0459410009762 0.967189535889 0.0361699782264 3.53435308008e-10 2.02942265553e-10 . . . . 37 GLU N S2 0.829281785872 0.039408243663 . . . . . . . . . . . . 38 VAL N 'S2, te' 0.796959472485 0.0264460588849 8.18723719116e-12 4.37896752367e-12 . . . . . . . . . . 40 LEU N 'S2, te' 0.775676319291 0.0381213586057 9.15195038223e-12 5.5171641498e-12 . . . . . . . . . . 41 LEU N S2 0.894749416082 0.0531000370737 . . . . . . . . . . . . 43 ASN N S2 0.862051242119 0.0464258405219 . . . . . . . . . . . . 44 GLY N S2 0.804434297667 0.0631647162596 . . . . . . . . . . . . 45 GLU N 'S2, te' 0.859314970515 0.0224090726805 1.25847757202e-11 5.43572246875e-12 . . . . . . . . . . 46 ARG N S2 0.86290722255 0.061979255692 . . . . . . . . . . . . 47 ILE N 'S2, te' 0.873674304685 0.0550406297399 1.82099447697e-11 1.23847353315e-10 . . . . . . . . . . 48 GLU N 'S2, te' 0.841929713262 0.0468344449865 2.90817494748e-11 3.74367579385e-11 . . . . . . . . . . 49 LYS N 'S2, te' 0.735962037829 0.0255656389368 2.60545496291e-11 4.69301582489e-12 . . . . . . . . . . 51 GLU N 'S2, te' 0.80228694426 0.0319428751873 2.11398743264e-11 6.75510394081e-12 . . . . . . . . . . 52 HIS N 'S2, te' 0.836550970584 0.0200151920199 1.0670278449e-11 4.01465827426e-12 . . . . . . . . . . 55 LEU N 'S2f, S2, ts' 0.783798278177 0.057875353872 . . 0.848112615283 0.0580779861516 0.924167691947 0.0305580192353 7.75506577486e-10 3.10908711509e-10 . . . . 56 SER N S2 0.911932590634 0.0500082500661 . . . . . . . . . . . . 57 PHE N 'S2, te' 0.824371336945 0.0351075991837 1.67187907621e-11 8.05616877977e-12 . . . . . . . . . . 58 SER N S2 0.867558960177 0.0527012035329 . . . . . . . . . . . . 60 ASP N 'S2, te' 0.91014466194 0.0328179236997 2.4875987202e-11 7.90838748061e-11 . . . . . . . . . . 61 TRP N S2 0.904589288482 0.0440881552911 . . . . . . . . . . . . 61 TRP NE1 S2 0.731374649651 0.0239280259173 . . . . . . . . . . . . 64 TYR N 'S2, te' 0.841252433672 0.0462217105441 1.0241452139e-11 2.44336494344e-11 . . . . . . . . . . 65 LEU N S2 0.866065518466 0.0448884429751 . . . . . . . . . . . . 66 LEU N S2 0.85449917299 0.0636768054052 . . . . . . . . . . . . 67 TYR N S2 0.846510017029 0.0591162653468 . . . . . . . . . . . . 68 TYR N 'S2, te, Rex' 0.820710873714 0.0464615661229 1.05180590774e-11 6.63931147677e-12 . . . . . . . . . . 69 THR N 'S2, te' 0.870879106556 0.0412473835438 1.49931933794e-11 2.25842095431e-11 . . . . . . . . . . 70 GLU N 'S2, te' 0.838693058356 0.0232857571462 2.22940712291e-11 5.87174735219e-12 . . . . . . . . . . 71 PHE N S2 0.876428208643 0.0383845564843 . . . . . . . . . . . . 72 THR N 'S2, te' 0.866779133978 0.0375587212785 2.06883214997e-11 1.53496176232e-11 . . . . . . . . . . 74 THR N 'S2, te' 0.811972173622 0.02988135418 1.41067979547e-11 5.74325912653e-12 . . . . . . . . . . 75 GLU N S2 0.702094609014 0.134496131622 . . . . . . . . . . . . 76 LYS N 'S2f, S2, ts' 0.672755915538 0.0357524670035 . . 0.77890682504 0.0336972181694 0.863718090419 0.0250029835881 6.3163295689e-10 1.29633369348e-10 . . . . 77 ASP N 'S2f, S2, ts' 0.798563782409 0.0280410862844 . . 0.843206218872 0.0373239256639 0.947056324463 0.0237241865416 6.5252135115e-10 2.32797963066e-10 . . . . 79 TYR N 'S2, te' 0.824705331823 0.0373760602248 1.41798987161e-11 7.92924827829e-12 . . . . . . . . . . 81 CYS N 'S2, te' 0.842215316829 0.0418181318043 1.17307017539e-11 1.31380313871e-11 . . . . . . . . . . 82 ARG N S2 0.856510638856 0.0434745054997 . . . . . . . . . . . . 83 VAL N S2 0.842385581596 0.0521559426913 . . . . . . . . . . . . 84 ASN N 'S2, te' 0.863250114488 0.0448136475146 2.23150567298e-11 5.24029062795e-11 . . . . . . . . . . 85 HIS N 'S2, te' 0.81899815006 0.0259925772576 9.99639408321e-12 4.59969295721e-12 . . . . . . . . . . 86 VAL N 'S2, te' 0.880623237289 0.0636278612922 2.82922410708e-11 2.28126217951e-10 . . . . . . . . . . 87 THR N 'S2, te' 0.901174919294 0.0417261863215 4.09141514867e-11 1.23062911666e-10 . . . . . . . . . . 88 LEU N 'S2, te' 0.886470287536 0.030700876293 1.92085682541e-11 4.03486021746e-11 . . . . . . . . . . 90 GLN N 'S2f, S2, ts' 0.774726048606 0.0149056768013 . . 0.83242035367 0.013239155322 0.930690900565 0.00772331097892 7.67060339717e-10 9.85738378725e-11 . . . . 92 LYS N 'S2, te' 0.818953569992 0.0381518493908 2.01463916503e-11 7.86628343282e-12 . . . . . . . . . . 93 ILE N 'S2, te' 0.806235378496 0.0264041822337 1.46392528839e-11 5.07299057225e-12 . . . . . . . . . . 94 VAL N S2 0.844543596233 0.0507695201169 . . . . . . . . . . . . 95 LYS N 'S2f, S2, ts' 0.770448821484 0.0443740539238 . . 0.803002769658 0.0485325140145 0.959459731144 0.0326231504517 1.78006383384e-09 2.64214571612e-09 . . . . 96 TRP N 'S2, te' 0.868334686743 0.0501128829658 1.87775358694e-11 9.10132226026e-11 . . . . . . . . . . 96 TRP NE1 'S2, te' 0.716976502222 0.0314290565197 7.62154887721e-12 3.34598481868e-12 . . . . . . . . . . 97 ASP N S2 0.863688444357 0.047896859677 . . . . . . . . . . . . 98 ARG N 'S2, te' 0.866809128179 0.060615189086 2.52919259511e-11 1.70281284007e-10 . . . . . . . . . . 99 ASP N 'S2f, S2, ts' 0.843935596322 0.0311661140734 . . 0.872697045697 0.0312352850449 0.967043031123 0.019062805339 1.30287544146e-09 1.91376395005e-09 . . . . 100 MET N 'S2f, S2, ts' 0.815214652288 0.0277236940097 . . 0.861665827385 0.0343773359721 0.94609142707 0.0196404562141 6.81025660798e-10 2.19587994654e-10 . . . . stop_ save_ save_order_parameter_list_2 _Saveframe_category S2_parameters _Details 'Bond_length_val: 1.02e-10.' loop_ _Software_label $relax stop_ loop_ _Experiment_label $600.18_MHz_R1_1 stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Mol_system_component_name 'heavy chain' _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 203 HIS N 'S2, te, Rex' 0.745264368003 0.0179181076854 9.31503531165e-12 2.20605274914e-12 . . . . . . . . . . 206 HIS N S2 0.861720835674 0.00810439663605 . . . . . . . . . . . . 209 ILE N 'S2, te, Rex' 0.75186579262 0.0201437178655 1.06851369317e-11 3.07744522797e-12 . . . . . . . . . . 210 SER N 'S2f, S2, ts' 0.67207383468 0.0101115654192 . . 0.789442148723 0.0110280408092 0.851327530164 0.00953604553756 1.26611215418e-09 1.57313654367e-10 . . . . 212 HIS N 'S2, te' 0.831491485469 0.0468210190643 2.43520326226e-11 4.45730567093e-11 . . . . . . . . . . 213 GLU N 'S2, te, Rex' 0.774752477779 0.0200884327378 1.18396155764e-11 3.14462736908e-12 . . . . . . . . . . 214 ALA N 'S2, Rex' 0.819414761898 0.0144872935005 . . . . . . . . . . . . 215 THR N 'S2, te, Rex' 0.751411715631 0.0162431229089 5.08921072782e-12 2.10312688057e-12 . . . . . . . . . . 218 CYS N S2 0.855754515056 0.0173163174426 . . . . . . . . . . . . 219 TRP N 'S2, Rex' 0.764630594083 0.0190859811525 . . . . . . . . . . . . 222 GLY N 'S2, te' 0.753659065785 0.00919528242164 1.03645978185e-11 2.31691447806e-12 . . . . . . . . . . 224 TYR N 'S2, Rex' 0.757894257567 0.0176293585002 . . . . . . . . . . . . 227 GLU N 'S2, te, Rex' 0.722375551649 0.01118799305 6.81545556642e-12 1.53224067246e-12 . . . . . . . . . . 228 ILE N 'S2, te' 0.840199101347 0.00709773684492 4.39748898617e-12 2.7298468815e-12 . . . . . . . . . . 231 THR N 'S2, te' 0.824089603409 0.00961840005958 9.94979516685e-12 2.80521417114e-12 . . . . . . . . . . 232 TRP N 'S2, te, Rex' 0.819165615214 0.0147806129388 9.49139533923e-12 3.06033415085e-12 . . . . . . . . . . 233 GLN N 'S2, te' 0.810371004533 0.00954694516391 7.52399658453e-12 3.29414167623e-12 . . . . . . . . . . 234 ARG N 'S2, te, Rex' 0.808583270434 0.0181845246358 6.59488261064e-12 3.21117272685e-12 . . . . . . . . . . 235 ASP N 'S2, te' 0.88902562345 0.0109464150738 2.36029518632e-11 7.5033218282e-12 . . . . . . . . . . 236 GLY N 'S2, te' 0.863902367102 0.0167369159831 3.04371854492e-11 8.28233046929e-12 . . . . . . . . . . 237 GLU N 'S2, te, Rex' 0.895092892706 0.0169828206697 3.24028388465e-11 7.67291885725e-12 . . . . . . . . . . 242 ASP N 'S2f, S2, ts' 0.802978880764 0.014949617748 . . 0.878167248334 0.0141491209411 0.914380355549 0.0105182007507 6.9321203782e-10 1.1133108156e-10 . . . . 243 THR N 'S2f, S2, ts' 0.768176755345 0.00920777191846 . . 0.820055729952 0.0085575949252 0.936737257344 0.00650318645237 5.15440911555e-10 8.71422806147e-11 . . . . 244 GLU N 'S2, te, Rex' 0.788080806257 0.017819550559 6.05431206752e-12 2.9117326333e-12 . . . . . . . . . . 245 LEU N 'S2f, S2, ts' 0.795412161945 0.00896413241921 . . 0.821497530793 0.00766807636484 0.968246564512 0.00681670970224 1.43002148235e-09 1.60249124526e-09 . . . . 246 VAL N 'S2, te, Rex' 0.770545162558 0.0142844609695 2.4560432797e-11 2.59319567879e-12 . . . . . . . . . . 247 GLU N 'S2, te' 0.845821312905 0.00768142449351 6.56172221504e-12 3.20257015089e-12 . . . . . . . . . . 249 ARG N 'S2, te, Rex' 0.798985627984 0.0194666111989 6.70005300912e-12 3.3057340983e-12 . . . . . . . . . . 251 ALA N 'S2, Rex' 0.825968167392 0.0207445392715 . . . . . . . . . . . . 252 GLY N S2 0.898105323029 0.0193038817503 . . . . . . . . . . . . 254 ARG N 'S2f, S2, ts' 0.726043676707 0.0308945437651 . . 0.824643585416 0.0327936696287 0.880433304215 0.0255421945524 1.6321071518e-09 1.02374823449e-09 . . . . 255 THR N 'S2f, S2, ts' 0.737629897478 0.0168008430779 . . 0.811707983413 0.0164694001718 0.908738009914 0.011703723753 1.15251282021e-09 2.80397623543e-10 . . . . 256 PHE N 'S2, te, Rex' 0.818079073722 0.0191716842545 6.10119730433e-12 2.96264299243e-12 . . . . . . . . . . 257 GLN N 'S2, Rex' 0.736738997792 0.0158086595489 . . . . . . . . . . . . 258 LYS N 'S2, Rex' 0.778244058957 0.0159962734017 . . . . . . . . . . . . 259 TRP N 'S2, Rex' 0.749806323297 0.0172865452367 . . . . . . . . . . . . 260 ALA N 'S2, Rex' 0.828639584183 0.0172591626952 . . . . . . . . . . . . 261 ALA N 'S2, Rex' 0.78775795724 0.028587177841 . . . . . . . . . . . . 263 VAL N 'S2, te' 0.825359795774 0.00859273409489 9.19335262041e-12 2.94569427042e-12 . . . . . . . . . . 266 SER N 'S2, te, Rex' 0.839516633877 0.0126717085432 1.52530589092e-11 3.15411213411e-12 . . . . . . . . . . 267 GLY N 'S2, te, Rex' 0.779053248003 0.0180621591195 1.09066648343e-11 2.90455876698e-12 . . . . . . . . . . 269 GLU N 'S2, Rex' 0.768886046165 0.023861618492 . . . . . . . . . . . . 270 GLN N 'S2, te, Rex' 0.776830008096 0.0221575678651 9.93972029845e-12 3.50183762287e-12 . . . . . . . . . . 271 ARG N 'S2, te, Rex' 0.86822859751 0.0208498253088 9.39112925047e-12 6.19435368064e-12 . . . . . . . . . . 272 TYR N 'S2, te, Rex' 0.809097032219 0.0191211669648 9.79930404458e-12 3.47049350193e-12 . . . . . . . . . . 273 THR N 'S2, Rex' 0.82511070276 0.0177063882524 . . . . . . . . . . . . 275 HIS N S2 0.846702725121 0.0134493305236 . . . . . . . . . . . . 276 VAL N 'S2, Rex' 0.787889439746 0.0176838653446 . . . . . . . . . . . . 278 HIS N 'S2, te, Rex' 0.810440315669 0.0147351471852 8.72697890907e-12 2.57223729216e-12 . . . . . . . . . . 279 GLU N S2 0.848830578683 0.00889015436214 . . . . . . . . . . . . 280 GLY N 'S2, te' 0.868439849524 0.0163003243575 9.81974252503e-12 6.52150633517e-12 . . . . . . . . . . 281 LEU N 'S2f, S2, ts' 0.408505528022 0.00622578358127 . . 0.522078720989 0.00658681507437 0.782459639895 0.00767162555793 1.45817686262e-09 1.03826113585e-10 . . . . 287 LEU N 'S2, te' 0.836912293086 0.0119101011777 1.42081492725e-11 3.70817545362e-12 . . . . . . . . . . 289 TRP N 'S2f, S2, ts' 0.7669949089 0.00902948024708 . . 0.818700578975 0.00846662275838 0.936844224368 0.00612577249554 8.5108793105e-10 1.135499379e-10 . . . . 290 GLU N 'S2f, S2, ts' 0.712216477454 0.00508868082548 . . 0.826613422868 0.00567884253878 0.861607684742 0.00366300772071 3.27513909259e-10 2.681136864e-11 . . . . stop_ save_ save_order_parameter_list_3 _Saveframe_category S2_parameters _Details 'Bond_length_val: 1.02e-10.' loop_ _Software_label $relax stop_ loop_ _Experiment_label $600.18_MHz_R1_1 stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Mol_system_component_name 'heavy chain' _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 17 SER N 'S2f, tf, S2, ts, Rex' 0.577444163529 0.0555246352237 . . 0.680856581811 0.0363857666567 0.848114241612 0.0525698538602 3.5677712732e-09 2.65862005348e-09 . . . . 19 SER N 'S2, Rex' 0.768788474152 0.0179713577746 . . . . . . . . . . . . 20 MET N 'S2, Rex' 0.841732878631 0.0267481596336 . . . . . . . . . . . . 22 TYR N S2 0.860908472814 0.013541080173 . . . . . . . . . . . . 25 THR N 'S2, Rex' 0.828499339832 0.0313577025926 . . . . . . . . . . . . 27 VAL N 'S2f, S2, ts' 0.740612837395 0.00623255984435 . . 0.807650692979 0.00638096070608 0.91699647364 0.00518956702529 8.63458564743e-10 7.29858325409e-11 . . . . 28 SER N 'S2, Rex' 0.817752150866 0.0263531100796 . . . . . . . . . . . . 29 ARG N 'S2, te' 0.878785129492 0.00940677449105 1.22050752382e-11 6.24717533235e-12 . . . . . . . . . . 31 GLY N 'S2f, S2, ts, Rex' 0.0728612093493 0.123812135373 . . 0.286376408905 0.108201659095 0.254424621176 0.263053543157 1.19814004356e-09 2.23875428629e-10 . . . . 34 GLU N 'S2f, S2, ts' 0.681537545679 0.0116003517221 . . 0.788083751046 0.0125703303306 0.864803448586 0.0107075510388 1.19640547681e-09 1.49148659347e-10 . . . . 36 ARG N 'S2, te' 0.861851859594 0.0158399078814 1.38462369102e-11 7.70780837583e-12 . . . . . . . . . . 37 PHE N 'S2, te, Rex' 0.790784526598 0.0265772390645 1.03521762291e-11 4.38669777096e-12 . . . . . . . . . . 38 ILE N 'S2, Rex' 0.814508765859 0.0144001883541 . . . . . . . . . . . . 39 THR N 'S2, Rex' 0.864327636729 0.0247852032319 . . . . . . . . . . . . 40 VAL N S2 0.875960890116 0.017699769692 . . . . . . . . . . . . 41 GLY N S2 0.830592114586 0.0205621686313 . . . . . . . . . . . . 42 TYR N 'S2, Rex' 0.762704063321 0.0174838544742 . . . . . . . . . . . . 44 ASP N 'S2, Rex' 0.799037004632 0.0179034598716 . . . . . . . . . . . . 45 ASP N 'S2, Rex' 0.793582505421 0.0205536473438 . . . . . . . . . . . . 46 THR N 'S2, Rex' 0.840192785971 0.0243145468424 . . . . . . . . . . . . 47 LEU N 'S2, te, Rex' 0.769482605993 0.0161456446269 3.67783356748e-12 2.10719199957e-12 . . . . . . . . . . 49 VAL N 'S2, Rex' 0.864024642886 0.0459232082705 . . . . . . . . . . . . 50 ARG N 'S2, Rex' 0.792056612747 0.0213356715113 . . . . . . . . . . . . 51 PHE N 'S2, Rex' 0.826749862932 0.0253898695744 . . . . . . . . . . . . 52 ASP N S2 0.847521597856 0.0115707024137 . . . . . . . . . . . . 53 SER N 'S2, te, Rex' 0.81814847557 0.0203765086268 8.04425714937e-12 4.16290634476e-12 . . . . . . . . . . 54 ASP N 'S2, te, Rex' 0.804952343012 0.0171249981317 1.12729456788e-11 3.21243058331e-12 . . . . . . . . . . 55 ALA N 'S2f, S2, ts' 0.68607444444 0.00502603975526 . . 0.829303257338 0.00571436829818 0.827290184102 0.00476826076614 3.99448856367e-10 2.03209038304e-11 . . . . 56 ALA N 'S2f, tf, S2, ts' 0.635648419148 0.0224838560571 . . 0.664167946249 0.0297466102884 0.957059765889 0.0353062955118 2.19681586454e-09 3.3761818626e-09 . . . . 57 SER N 'S2f, S2, ts' 0.613442322691 0.0173020582721 . . 0.723024012902 0.0193516462523 0.848439763749 0.0172570918283 6.30460188834e-10 8.61005367287e-11 . . . . 63 ARG N 'S2, Rex' 0.762434813076 0.0315582268912 . . . . . . . . . . . . 64 ALA N 'S2, Rex' 0.742826749114 0.0313238596056 . . . . . . . . . . . . 66 TRP N 'S2, Rex' 0.860314171064 0.0251388053399 . . . . . . . . . . . . 67 ILE N 'S2, Rex' 0.857837894606 0.03553636117 . . . . . . . . . . . . 70 GLU N 'S2, Rex' 0.85370152431 0.0173443537329 . . . . . . . . . . . . 71 GLY N 'S2f, S2, ts' 0.684583844065 0.0118186012308 . . 0.757151009019 0.0088125042493 0.904157606489 0.0167621147904 2.95377320758e-09 1.67494487457e-09 . . . . 73 GLU N 'S2, te' 0.865270175115 0.0162285069367 1.39700989327e-11 7.25588831816e-12 . . . . . . . . . . 74 TYR N 'S2, te' 0.880725844617 0.0116401222059 2.0845086611e-11 6.46376831056e-12 . . . . . . . . . . 75 TRP N 'S2, Rex' 0.872583340368 0.0275876026001 . . . . . . . . . . . . 77 ARG N S2 0.907136905477 0.0206414459461 . . . . . . . . . . . . 78 GLU N S2 0.909487180179 0.0219414297481 . . . . . . . . . . . . 80 GLN N 'S2f, S2, ts' 0.621369517057 0.0211511828452 . . 0.687960262393 0.0165363298989 0.903205535296 0.0249444307263 1.83153908665e-09 2.16777715969e-09 . . . . 87 GLN N 'S2f, S2, ts' 0.736993185905 0.10253755354 . . 0.823730485013 0.087715506388 0.894701846434 0.0693234551546 3.03858361171e-09 3.6269651037e-09 . . . . 90 ARG N S2 0.866200907621 0.0150977247178 . . . . . . . . . . . . 91 GLU N S2 0.871585404339 0.0222439977398 . . . . . . . . . . . . 92 ASP N 'S2, te' 0.8584749372 0.0244313072628 1.80985646336e-11 1.0171391836e-11 . . . . . . . . . . 94 ARG N S2 0.839487397671 0.0180546775654 . . . . . . . . . . . . 97 LEU N 'S2, Rex' 0.875635727013 0.0351396509236 . . . . . . . . . . . . 98 ARG N S2 0.863060359373 0.0152655963148 . . . . . . . . . . . . 99 TYR N S2 0.861626994677 0.017873126241 . . . . . . . . . . . . 100 TYR N 'S2, Rex' 0.76258785517 0.0233090262209 . . . . . . . . . . . . 106 GLY N 'S2f, S2, ts' 0.585357498186 0.0322037255304 . . 0.745905544676 0.0421276321858 0.784760888781 0.0364026344244 6.13028965157e-10 1.18201066877e-10 . . . . 109 THR N S2 0.820365409772 0.0129481458509 . . . . . . . . . . . . 110 LEU N 'S2, te' 0.846579984332 0.0196950601579 2.33092117253e-11 8.99928486875e-12 . . . . . . . . . . 112 ASN N 'S2, Rex' 0.816324077604 0.0373756793759 . . . . . . . . . . . . 113 MET N 'S2, Rex' 0.795094154245 0.0507006382367 . . . . . . . . . . . . 115 GLY N 'S2, Rex' 0.821268798175 0.0315280103899 . . . . . . . . . . . . 116 CYS N 'S2, te' 0.834675478377 0.0161382191406 1.41217760885e-11 5.71439915188e-12 . . . . . . . . . . 117 ASP N 'S2, Rex' 0.78944704007 0.0229729301931 . . . . . . . . . . . . 118 VAL N 'S2, Rex' 0.772283942881 0.0224269352108 . . . . . . . . . . . . 119 GLY N 'S2, te, Rex' 0.796965455257 0.0172600523505 7.81096152687e-12 2.89415967173e-12 . . . . . . . . . . 125 LEU N S2 0.809510513686 0.0208480777676 . . . . . . . . . . . . 126 ARG N S2 0.786486316639 0.0194853842814 . . . . . . . . . . . . 127 GLY N S2 0.815347716407 0.0140182709569 . . . . . . . . . . . . 130 GLN N 'S2, Rex' 0.860552395457 0.0327040620304 . . . . . . . . . . . . 134 ASP N 'S2, Rex' 0.826437946763 0.0369850103418 . . . . . . . . . . . . 135 GLY N 'S2, Rex' 0.580924370958 0.0684261533174 . . . . . . . . . . . . 136 LYS N 'S2, Rex' 0.803091737766 0.0224527976231 . . . . . . . . . . . . 139 ILE N 'S2, Rex' 0.843671186754 0.0346447197316 . . . . . . . . . . . . 140 ALA N 'S2, Rex' 0.888787158104 0.03746117606 . . . . . . . . . . . . 141 LEU N 'S2, Rex' 0.804713303568 0.0261829976894 . . . . . . . . . . . . 144 ASP N 'S2f, S2, ts' 0.824856774196 0.01704453432 . . 0.87821106878 0.00966698335099 0.939246615671 0.0207499083193 7.747902339e-09 4.34242577861e-09 . . . . 145 LEU N 'S2, Rex' 0.872092244181 0.0220960803815 . . . . . . . . . . . . 147 SER N 'S2, te, Rex' 0.681913058926 0.025194592938 1.53124407104e-11 2.89847606921e-12 . . . . . . . . . . 148 TRP N 'S2, Rex' 0.77666475804 0.0122787760165 . . . . . . . . . . . . 149 THR N 'S2, Rex' 0.789743388987 0.0180045931093 . . . . . . . . . . . . 150 ALA N 'S2, te' 0.842136556597 0.009919705528 1.66504837019e-11 4.30621364151e-12 . . . . . . . . . . 151 ALA N 'S2f, S2, ts' 0.834684286621 0.0157753769145 . . 0.878417932594 0.0141800441319 0.950213168072 0.00954271629384 1.11021966512e-09 8.33149237163e-10 . . . . 152 ASP N 'S2f, S2, ts' 0.753856553036 0.00996000953784 . . 0.793709417848 0.00925854277989 0.949789099239 0.00613894084841 1.05291896082e-09 2.9964422529e-10 . . . . 153 THR N 'S2, te, Rex' 0.724952398751 0.0669204571164 8.29129767732e-12 5.95406431676e-12 . . . . . . . . . . 154 ALA N 'S2, te' 0.890023086633 0.0144291243174 2.90481844942e-11 8.91929235327e-12 . . . . . . . . . . 156 GLN N 'S2, Rex' 0.841611960736 0.0297502434417 . . . . . . . . . . . . 158 THR N 'S2, Rex' 0.765982271208 0.0446654338502 . . . . . . . . . . . . 160 ARG N S2 0.908903114509 0.0216424293233 . . . . . . . . . . . . 161 LYS N 'S2, te' 0.835539193934 0.0140898585604 7.68075435338e-12 4.08468451198e-12 . . . . . . . . . . 163 GLU N S2 0.91300334625 0.0247318092999 . . . . . . . . . . . . 165 ALA N 'S2, Rex' 0.787124706589 0.0358874182014 . . . . . . . . . . . . 166 ARG N S2 0.886248463788 0.0174377478491 . . . . . . . . . . . . 167 VAL N 'S2, te' 0.873420053368 0.0312089358137 2.28519587724e-11 1.58277231304e-11 . . . . . . . . . . 168 ALA N S2 0.921192861184 0.0273550056903 . . . . . . . . . . . . 169 GLU N 'S2, te, Rex' 0.816553679579 0.0312920059497 1.61757368164e-11 6.13579771747e-12 . . . . . . . . . . 172 ARG N 'S2, te, Rex' 0.836074804617 0.130238800906 9.11663327602e-11 2.10284382103e-10 . . . . . . . . . . 174 TYR N 'S2, Rex' 0.803839068214 0.0262688254386 . . . . . . . . . . . . 176 GLU N 'S2, te, Rex' 0.78088921914 0.0452697134794 1.10440491949e-11 6.72130763718e-12 . . . . . . . . . . 177 GLY N 'S2, te' 0.769406834558 0.0125069241728 4.04652326297e-12 2.72778464193e-12 . . . . . . . . . . 178 GLU N 'S2f, S2, ts, Rex' 0.487640545395 0.132254716479 . . 0.569726611955 0.0939398434729 0.85592025221 0.125363450975 3.36324706174e-09 3.18014000814e-09 . . . . 180 VAL N 'S2, Rex' 0.776737867326 0.0305536845166 . . . . . . . . . . . . 181 GLU N 'S2, Rex' 0.807523047876 0.0292940694316 . . . . . . . . . . . . 183 LEU N 'S2, Rex' 0.843359075156 0.0263495719027 . . . . . . . . . . . . 184 ARG N 'S2, Rex' 0.781357579505 0.0327730956286 . . . . . . . . . . . . 190 GLY N S2 0.815711178295 0.0257046604333 . . . . . . . . . . . . 191 LYS N 'S2, te, Rex' 0.906854549905 0.0210641609666 1.82578922112e-11 9.43672964551e-12 . . . . . . . . . . 192 GLU N 'S2, te' 0.952646435888 0.0135880849579 5.41313502618e-11 8.15439226748e-11 . . . . . . . . . . 193 THR N 'S2, te, Rex' 0.905972139163 0.0390491093805 2.09829459228e-11 9.29101894647e-11 . . . . . . . . . . 194 LEU N 'S2, te' 0.842645957422 0.0189542730695 1.66360753323e-11 7.19226164095e-12 . . . . . . . . . . stop_ save_