data_26712 ####################### # 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*27:09 in complex with the peptide pVIPR ; _BMRB_accession_number 26712 _BMRB_flat_file_name bmr26712.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 beta-2-microglobulin and the heavy chain of the MHC class I complex HLA-B*27:09 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" 251 "order parameters" 251 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-12-22 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 19123 'Chemical shifts for the beta-2 Microglobulin subunit of HLA-B*27:09/pVIPR' 25713 'Chemical shifts for the heavy chain of of HLA-B*27:09/pVIPR' 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' 26713 'Relaxation and model-free data from beta-2-microglobulin and the heavy chain of HLA-B*27:09 in complex with the peptide TIS' 26714 'Relaxation and model-free data from human beta-2-microglobulin' 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 ; 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 ? 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' $1of2-hkca_mol1 b2m $1of2-hkca_mol2 pVIPR $1of2-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_1of2-hkca_mol1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 1of2-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_1of2-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_1of2-hkca_mol3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 1of2-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 $1of2-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 $1of2-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 $1of2-hkca_mol1 0.330 mM '[U-2H; U-15N]' $1of2-hkca_mol2 0.330 mM 'natural abundance' $1of2-hkca_mol3 0.330 mM 'natural abundance' D2O 10 % [U-2H] H2O 90 % '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 $1of2-hkca_mol1 0.330 mM [U-2H] $1of2-hkca_mol2 0.330 mM [U-15N] $1of2-hkca_mol3 0.330 mM 'natural abundance' 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 . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _Details . 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_heteronuclear_NOE_bn _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 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 0.257901266985 0.081028160651 8 ILE 0.240506349366 0.123417269845 9 GLN 0.552533601262 0.127355696404 12 SER 0.681190079878 0.129824125774 13 ARG 0.721761119471 0.163993094521 14 HIS 0.851290737658 0.13018835702 17 GLU 0.825448295728 0.156500133179 19 GLY 0.709291656363 0.130300384191 20 LYS 0.777974766795 0.0708964164572 23 PHE 0.772351814006 0.128512602669 25 ASN 0.766751387741 0.154822764793 26 CYS 1.14433196229 0.174309391382 27 TYR 1.1611460644 0.264047536864 29 SER 0.800964324259 0.185941417426 30 GLY 0.612693833393 0.141921236717 31 PHE 0.679489844392 0.0919419681607 34 SER 1.10447531738 0.312346597805 35 ASP 0.682798431984 0.0600337689001 37 GLU 0.720872485282 0.136817632686 38 VAL 0.793353596978 0.0946863508145 40 LEU 0.659230901755 0.13032507967 41 LEU 1.07752864415 0.249199817361 43 ASN 0.848448333248 0.120356753636 44 GLY 0.866537300561 0.171521675591 45 GLU 0.747753337639 0.0687658380363 46 ARG 0.636255632375 0.110847349957 47 ILE 1.05780221863 0.20086027119 48 GLU 0.954920302413 0.157990312075 49 LYS 0.374538989518 0.0770700315272 51 GLU 0.53250106566 0.0894319568649 52 HIS 0.895961258188 0.0887585360741 53 SER 0.802746433397 0.199539251304 54 ASP 1.06574798746 0.34776332415 55 LEU 1.11323258587 0.272404923939 56 SER 0.507165697551 0.158786321165 57 PHE -1.02903633966 0.10434264699 58 SER 0.885855844625 0.256219605031 60 ASP 0.778798274691 0.132759199372 61 TRP 0.709280548593 0.139438106069 61 TRP 0.937838548886 0.126260318875 62 SER 0.951397417004 0.151343207185 63 PHE 0.394825106992 0.137704777856 64 TYR 1.14120603517 0.267334733224 65 LEU 0.715859583738 0.15696878918 66 LEU 0.68364888658 0.144565155518 67 TYR 1.07529716205 0.228909838588 68 TYR 0.927994303447 0.134424238976 69 THR 0.809995740358 0.158583483193 70 GLU 0.764505409886 0.0828216067684 71 PHE 0.696475809292 0.13843492053 72 THR 0.675283934983 0.119258793607 74 THR 0.717220707528 0.100435099547 75 GLU -0.760594571268 0.404606026787 76 LYS 0.640703660293 0.108215627093 77 ASP 0.774055298012 0.0780634737803 79 TYR 0.761150718116 0.115785728918 81 CYS 1.04431593541 0.156162156166 82 ARG 1.09100794126 0.196010517389 83 VAL 0.747115026796 0.17820513738 84 ASN 1.14098438764 0.188249540691 85 HIS 0.612360098268 0.0711526743895 86 VAL 0.720457068205 0.13447791694 87 THR 0.904162212272 0.175121074369 88 LEU 0.820040082288 0.0895473167804 90 GLN 0.687839013636 0.0505528380444 92 LYS 0.563238322763 0.109412904251 93 ILE 0.863150227177 0.0965778136766 94 VAL 0.866401074901 0.154187396075 95 LYS 0.836504603099 0.114095766123 96 TRP 0.862952076759 0.180912755005 96 TRP 0.681907702185 0.114954008564 97 ASP 0.568182814842 0.127152903735 98 ARG 1.19849572992 0.215189748312 99 ASP 0.632187276515 0.0743475718851 100 MET 0.607598594539 0.0748069258495 stop_ save_ save_750.46_MHz_heteronuclear_NOE_bn _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 0.364472126555 0.0914698069787 8 ILE 0.767015871186 0.173451298541 9 GLN 0.616232170716 0.144083132851 12 SER 0.755427799144 0.148252348708 13 ARG 0.941193923433 0.252678649501 14 HIS 0.616945182386 0.101843009898 17 GLU 0.751974957831 0.197930575969 19 GLY 0.894292816217 0.203721199168 20 LYS 0.791299348933 0.0796828322939 23 PHE 0.844584766976 0.194021565091 25 ASN 0.69633502526 0.165322570422 26 CYS 1.09942535579 0.183859143845 27 TYR 0.775613462676 0.227264798922 29 SER 0.885677495063 0.198425801086 30 GLY 1.09880358379 0.223625307265 31 PHE 0.828887698749 0.144545382994 34 SER 1.1651963155 0.464106958609 35 ASP 0.659974662756 0.0648325716787 37 GLU 0.692112547514 0.1171420349 38 VAL 0.520444126483 0.0969501810247 40 LEU 0.686067567815 0.136505451521 41 LEU 0.775164157441 0.152406602463 43 ASN 0.487543037597 0.0991050727436 44 GLY 0.850305638723 0.16375230064 45 GLU 0.644084825322 0.073768892932 46 ARG 0.951758976676 0.173830872638 47 ILE 0.779348088317 0.149659039822 48 GLU 0.879452671636 0.142352359897 49 LYS 0.3889960475 0.0746492859295 51 GLU 0.425088643459 0.104094578479 52 HIS 0.907135366002 0.102607165762 53 SER 0.920777075962 0.179508477799 54 ASP 0.633269871794 0.242148047809 55 LEU 0.860949146783 0.216084758929 56 SER 0.718607633093 0.177287261244 57 PHE -0.898730149179 0.10970362673 58 SER 0.743435849741 0.175095189319 60 ASP 0.663541349047 0.129821344765 61 TRP 0.78428992088 0.205546156835 61 TRP 0.84220779413 0.15482949442 62 SER 1.09918610171 0.203376851023 63 PHE 0.641747232795 0.14601237201 64 TYR 0.555888406451 0.143368117519 65 LEU 0.563341909625 0.14270291965 66 LEU 0.71029892114 0.183890097374 67 TYR 0.882622041467 0.191427140828 68 TYR 0.719350342651 0.134332047316 69 THR 0.809971321688 0.138709785977 70 GLU 0.789888291384 0.099849320974 71 PHE 0.605441216755 0.130040691775 72 THR 0.792857730932 0.132369340552 74 THR 0.605568819888 0.0964365938101 75 GLU 0.807452097677 0.262972922825 76 LYS 0.365036068041 0.0880263018341 77 ASP 0.494746699504 0.0687365377923 79 TYR 0.780999999242 0.15395991847 81 CYS 0.698389792802 0.130380726331 82 ARG 0.849121062094 0.16009767929 83 VAL 1.05796338995 0.271106079228 84 ASN 0.752199102605 0.127859798812 85 HIS 0.699256607217 0.0856824827297 86 VAL 1.08610483704 0.189802328735 87 THR 0.778376186724 0.172345728597 88 LEU 0.649777424891 0.0960091260432 90 GLN 0.739237522287 0.0569517124032 92 LYS 0.693650333396 0.113835242486 93 ILE 0.710354400478 0.0886790298632 94 VAL 0.630775625918 0.145891445256 95 LYS 0.682003359818 0.132469297567 96 TRP 0.520383691139 0.143425012622 96 TRP 0.648476655803 0.121366687602 97 ASP 0.826884130509 0.133565179576 98 ARG 0.734852727361 0.172660410554 99 ASP 0.593447988761 0.0858684701642 100 MET 0.672696185649 0.0757765063595 stop_ save_ save_600.18_MHz_heteronuclear_NOE_bottom _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 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 201 LYS 0.759044422971 0.0309479749491 203 HIS 0.838597880047 0.0395650002688 205 THR 0.776047625738 0.0307512404327 206 HIS 0.692033960519 0.0280865627479 209 ILE 0.713270188988 0.0530900987763 210 SER 0.598373539744 0.0406507557517 212 HIS 0.76114468738 0.0717436863827 213 GLU 0.687145943101 0.0335008554861 214 ALA 0.799625719532 0.0279741038656 215 THR 0.751914628288 0.0323552391629 218 CYS 0.823882068904 0.0347785243083 219 TRP 0.848555778458 0.0299809287605 220 ALA 0.866916546898 0.0309569925515 222 GLY 0.638490747979 0.034188782795 223 PHE 0.869656547339 0.0383554857139 224 TYR 0.766256839734 0.0344370528133 228 ILE 0.774506448507 0.0276956851142 229 THR 0.177390414364 0.0170469771281 231 THR 0.794866268762 0.036398479912 233 GLN 0.809303163733 0.0317279715175 234 ARG 0.65263124925 0.030480014635 235 ASP 0.693047581602 0.0271958174864 236 GLY 0.736117566322 0.05045717346 237 GLU 0.710458618602 0.0281199488268 242 ASP 0.502554540508 0.0466205458328 243 THR 0.521018784107 0.0331580301247 244 GLU 0.756835664509 0.0345802856685 245 LEU 0.782035802776 0.0287097641789 246 VAL 0.565306326685 0.0298676935476 247 GLU 0.750598185796 0.0325252884451 249 ARG 0.801501285088 0.0385099794659 251 ALA 0.816763155821 0.0439526353289 252 GLY 0.819049180214 0.0700600737658 253 ASP 0.659193980813 0.0672550171192 254 ARG 0.617127687616 0.0824518334212 255 THR 0.750247726873 0.0738398165675 256 PHE 0.796986435962 0.0393185088687 257 GLN 0.805702347503 0.0374997129247 259 TRP 0.839423661412 0.0365046968075 260 ALA 0.820469362792 0.0331720616048 261 ALA 0.85854533071 0.0350373861384 263 VAL 0.674337718677 0.0252686671741 267 GLY 0.748103287692 0.0272448757742 269 GLU 0.724432704634 0.0336211593948 270 GLN 0.73129851045 0.0310776789131 272 TYR 0.691892133724 0.0327667244186 273 THR 0.762114615202 0.0286628419867 275 HIS 0.822648875542 0.0308380498506 276 VAL 0.851381772446 0.0329079835091 277 GLN 0.777653421295 0.0269373858784 278 HIS 0.720142810608 0.02548139223 279 GLU 0.763162171036 0.0311197434598 280 GLY 0.802471403571 0.0437941624206 287 LEU 0.722514805232 0.0315140196825 288 ARG 0.707788528311 0.0263709459098 289 TRP 0.651487655973 0.023885740284 290 GLU 0.24170986372 0.0157897409609 stop_ save_ save_750.46_MHz_heteronuclear_NOE_bottom _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 'heavy chain' _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 201 LYS 0.815970888058 0.0378841803139 203 HIS 0.762366731574 0.0356097419365 205 THR 0.780122906639 0.0388917844874 206 HIS 0.795169216873 0.0367130972471 209 ILE 0.622619211539 0.0474496744942 210 SER 0.674190567803 0.0401834481927 212 HIS 0.616440128372 0.0786746834399 213 GLU 0.755048052185 0.0396791583683 214 ALA 0.789670689193 0.0360506796802 215 THR 0.735938184633 0.0388885411046 218 CYS 0.824880732271 0.0419399201467 219 TRP 0.789649287162 0.0336722612223 220 ALA 0.809921143087 0.0362812857596 222 GLY 0.631581773751 0.0388593771704 223 PHE 0.677004652857 0.0317277585618 224 TYR 0.856181983973 0.0439909372014 228 ILE 0.782598525975 0.0310158425452 229 THR 0.621882528304 0.0253180039135 231 THR 0.736093435661 0.0335740706883 233 GLN 0.732047005502 0.0367260065467 234 ARG 0.754646838934 0.035328854328 235 ASP 0.750706987305 0.0384141665405 236 GLY 0.641902858151 0.0497598930273 237 GLU 0.714001169106 0.0313093387526 242 ASP 0.576422106071 0.0480303471318 243 THR 0.59357231218 0.0348885562697 244 GLU 0.78293263261 0.0371018749915 245 LEU 0.735193083058 0.0351403319131 246 VAL 0.623397538212 0.0363428209263 247 GLU 0.754179253612 0.0342084212445 249 ARG 0.790995696995 0.0439086593171 251 ALA 0.769495567711 0.0412401685884 252 GLY 0.718213194935 0.0590941309585 253 ASP 0.717646040153 0.0543184283045 254 ARG 0.851854529059 0.0873878106525 255 THR 0.602077285295 0.0625591368712 256 PHE 0.824235048265 0.0408836047012 257 GLN 0.825195391157 0.0395538645047 259 TRP 0.807274551028 0.0456009469235 260 ALA 0.855164810836 0.038181725562 261 ALA 0.843471765307 0.0538795310601 263 VAL 0.722294341715 0.0319436839772 267 GLY 0.7486221613 0.0342399280478 269 GLU 0.729721623061 0.0430299356856 270 GLN 0.77549055119 0.0433347322353 272 TYR 0.678778859917 0.0370730645639 273 THR 0.713889489072 0.0337418700692 275 HIS 0.840081860257 0.0392649568241 276 VAL 0.810285944418 0.0389718183853 277 GLN 0.8197921233 0.0360326139844 278 HIS 0.751267820995 0.0320396054011 279 GLU 0.804275427253 0.0390963589015 280 GLY 0.737983354315 0.0569194834156 287 LEU 0.754953779687 0.0391513048193 288 ARG 0.706285301139 0.0293339605416 289 TRP 0.666512969371 0.0292790783234 290 GLU 0.291437982166 0.0212475755766 stop_ save_ save_600.18_MHz_heteronuclear_NOE_top _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 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 19 SER 0.79891223078 0.0396724989676 21 ARG 0.87990282441 0.102260773161 22 TYR 0.794579153729 0.0870227476618 27 VAL 0.745810724596 0.0760207853959 28 SER 0.833464462856 0.0620218550187 31 GLY 0.218841807335 0.0540013521892 33 GLY 0.627801130039 0.154362075472 34 GLU 0.653585151974 0.0589797365743 36 ARG 0.800286714351 0.055066807059 37 PHE 0.905066005014 0.0736319056428 38 ILE 0.800608409905 0.0585260143976 39 THR 0.752430077049 0.0472186138942 41 GLY 0.880483390559 0.0555017233274 44 ASP 0.858586009027 0.0356490816949 45 ASP 0.829841589675 0.062962233346 46 THR 0.829343420438 0.0464671722047 47 LEU 0.857049825855 0.0358121921053 49 VAL 0.933423420137 0.105964255005 50 ARG 0.686901441855 0.0488792195559 51 PHE 0.774379396769 0.0572790661491 52 ASP 0.852915148527 0.0478680193188 53 SER 0.74904814566 0.0480721865123 54 ASP 0.743639987579 0.0451242268828 55 ALA 0.0720809074692 0.0136778355312 56 ALA 0.279079664334 0.0392404151614 57 SER 0.367045758606 0.0422860244253 64 ALA 0.788191942769 0.05004588419 66 TRP 0.777501497868 0.052721672941 67 ILE 0.725221052341 0.0663591357246 68 GLU 0.7089704831 0.0632048532932 69 GLN 0.3873516184 0.0483088441841 70 GLU 0.748559438491 0.0376387977642 74 TYR 0.667459240498 0.045557036631 75 TRP 0.820937572213 0.0739708456085 77 ARG 0.699182485186 0.0631555586821 79 THR 0.902265144838 0.104680916673 82 CYS 0.957404169905 0.110241084266 83 LYS 0.936238099407 0.118037282368 84 ALA 0.652768560293 0.0674501736081 85 LYS 0.576990984135 0.0325868376262 86 ALA 0.878243120705 0.116314834795 87 GLN 0.82308945423 0.109914688258 88 THR 0.758844645128 0.0774104716105 90 ARG 0.517471897159 0.0481818435953 91 GLU 0.847029199572 0.112549136474 92 ASP 0.955245129703 0.127247833452 93 LEU 0.795360219326 0.0851264494287 94 ARG 0.775681560982 0.0868096458814 97 LEU 0.913648266333 0.0581359400201 98 ARG 0.84169455861 0.0435075097016 99 TYR 0.830757558007 0.0779528498779 100 TYR 0.732523523355 0.0548745471607 102 GLN 0.849501420282 0.0365923881354 106 GLY 0.104026299823 0.0753101183247 107 SER 0.526579375424 0.0564804763151 108 HIS 0.627129396788 0.0532670141074 109 THR 0.814993098232 0.0617195694537 110 LEU 0.755058648403 0.092195498812 113 MET 0.83633901206 0.100288780234 115 GLY 0.906401866903 0.113411271708 116 CYS 0.839606348986 0.0871317356369 117 ASP 0.781129067434 0.0777134562873 118 VAL 0.715205253659 0.0579482262115 119 GLY 0.798156829946 0.0531961404479 121 ASP 0.673317959767 0.042317556634 122 GLY 0.735918095777 0.041317439572 123 ARG 0.634218639767 0.0289777799815 125 LEU 0.689423325575 0.0557954815639 126 ARG 0.716630941762 0.0931699903506 127 GLY 0.820812033145 0.123664902763 128 TYR 0.873332574064 0.107276581762 129 HIS 0.783209289007 0.0789452342909 130 GLN 0.706839063322 0.120957659839 132 ALA 0.930324374274 0.0906147745249 134 ASP 0.721481356004 0.0623260353581 135 GLY 0.797263982017 0.082744368921 139 ILE 0.785404485727 0.110352587231 140 ALA 0.824611688718 0.103039825544 141 LEU 0.89938534396 0.0976053409774 143 GLU 0.73584613967 0.055647617559 144 ASP 0.760790820607 0.0381504656999 145 LEU 0.832269026453 0.0948609377422 146 SER 0.695801632058 0.0727919382348 147 SER 0.59934396009 0.0726546697366 149 THR 0.771942255261 0.0543918054578 150 ALA 0.85888073815 0.0605271366283 151 ALA 0.626291515795 0.0770765185794 152 ASP 0.727972834599 0.0358198549994 153 THR 0.723618979717 0.0982986804785 154 ALA 0.710237950135 0.0469498327998 155 ALA 0.906038337843 0.0881734151191 156 GLN 0.763550095574 0.0707394262378 157 ILE 0.713069951393 0.0865722019645 158 THR 0.739602209312 0.095821988494 160 ARG 0.90757930437 0.0809565720674 161 LYS 0.775140896572 0.0569129662941 163 GLU 0.852608426217 0.0820930751202 164 ALA 0.705837117706 0.0859815457912 165 ALA 0.669051614566 0.0848566620994 167 VAL 0.796181379128 0.105502777416 168 ALA 0.885420504488 0.0959151429998 170 GLN 0.638608370814 0.0885291153724 172 ARG 0.624348785327 0.0690693977068 173 ALA 0.866197918134 0.102175794004 174 TYR 0.728197884623 0.0885252643039 175 LEU 0.859647617715 0.0835072069143 176 GLU 0.704485925901 0.0924955786579 177 GLY 0.701022556693 0.0354205878823 178 GLU 0.606204754607 0.0568075511751 179 CYS 0.837201215756 0.118771997119 180 VAL 0.862981369063 0.0630915183689 181 GLU 0.826003015135 0.0670611697165 185 ARG 0.92079147183 0.0690593603873 187 LEU 0.84611009332 0.0711668665949 188 GLU 0.870580814009 0.0947643463437 191 LYS 0.715762032898 0.0378546471713 192 GLU 0.732132327074 0.0466730377942 193 THR 0.626609561986 0.0714982375101 195 GLN 0.697915616718 0.0701344617836 stop_ save_ save_750.46_MHz_heteronuclear_NOE_top _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 'heavy chain' _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 19 SER 0.750595992676 0.0411407353718 21 ARG 0.706305125536 0.0749777798228 22 TYR 0.838879966382 0.0751185272093 27 VAL 0.933469547743 0.10266374613 28 SER 0.785986231107 0.0478757101469 31 GLY 0.430599478464 0.0920487697629 33 GLY 0.997310769895 0.261114906755 34 GLU 0.728196579479 0.0524751161828 36 ARG 0.865795108603 0.0555252561415 37 PHE 0.695799743545 0.0671416454261 38 ILE 0.87711348066 0.0544857025123 39 THR 0.831881105776 0.076492312774 41 GLY 0.801846821442 0.0577627028496 44 ASP 0.829890498115 0.0413594383436 45 ASP 0.813153214728 0.0637270394352 46 THR 0.848558548901 0.0573160204342 47 LEU 0.755897311015 0.0413287500397 49 VAL 0.793038540737 0.0909523818215 50 ARG 0.802097440094 0.0572922582273 51 PHE 0.848623044768 0.0707825067383 52 ASP 0.8367935858 0.0523945068396 53 SER 0.784357746326 0.0534823786903 54 ASP 0.697700587872 0.0399127342599 55 ALA 0.164644714977 0.0203641544665 56 ALA 0.35747568529 0.0534735038243 57 SER 0.417678592639 0.0649991217687 64 ALA 0.864698353552 0.0641523341133 66 TRP 0.763535183711 0.0541414138071 67 ILE 0.68787885471 0.0690795043909 68 GLU 0.74056685979 0.0693482539102 69 GLN 0.490436653254 0.0479678741197 70 GLU 0.804694965936 0.038114304485 74 TYR 0.819799826891 0.0499510689438 75 TRP 0.835100074431 0.0731219481917 77 ARG 0.844030615093 0.0771938178949 79 THR 0.876698719156 0.133377576823 82 CYS 0.863185112238 0.101200434234 83 LYS 0.963785317577 0.0876166777549 84 ALA 0.694889760036 0.0786137099082 85 LYS 0.614651086154 0.0318447858909 86 ALA 0.906271518008 0.0827988096185 87 GLN 0.7893861965 0.0727717196266 88 THR 0.728298065544 0.0821631951667 90 ARG 0.712401971755 0.0697761211549 91 GLU 0.766486696382 0.0808743274366 92 ASP 0.759517253441 0.0881561402976 93 LEU 0.772798819919 0.0887870034953 94 ARG 0.745369086165 0.0750913500804 97 LEU 0.826611241573 0.0547307467869 98 ARG 0.778697835348 0.044980578566 99 TYR 0.817871176995 0.0584051090334 100 TYR 0.817952868982 0.0537108919559 102 GLN 0.790019994459 0.0408419569689 106 GLY -0.174062034075 0.102399993614 107 SER 0.621090913244 0.0727722466359 108 HIS 0.778626614162 0.0511609921166 109 THR 0.804667878993 0.0561377776513 110 LEU 0.786228018629 0.0774795383107 113 MET 0.96551389521 0.159383082965 115 GLY 0.779270179852 0.072152878774 116 CYS 0.760928780481 0.0892337288086 117 ASP 0.778882609321 0.0752500717971 118 VAL 0.812985050436 0.0588391110736 119 GLY 0.77576037276 0.0542253837107 121 ASP 0.636889149183 0.0439834615712 122 GLY 0.693718008567 0.0479476134903 123 ARG 0.689996783326 0.029831444313 125 LEU 0.91079874625 0.0746293525055 126 ARG 0.782700374401 0.0914168523457 127 GLY 0.624616569227 0.0731615424112 128 TYR 0.811747146295 0.0985156174408 129 HIS 1.01051096472 0.185242357591 130 GLN 0.832325616733 0.147099525061 132 ALA 0.808056385532 0.103361005336 134 ASP 0.829267404494 0.0702787959398 135 GLY 0.686154692376 0.0919168203327 139 ILE 0.683404715797 0.0891107245411 140 ALA 0.931574211299 0.128940190027 141 LEU 0.87025833654 0.0788607509671 143 GLU 0.71920740444 0.0628385769946 144 ASP 0.791488034427 0.0403694112988 145 LEU 0.800630621436 0.0844406025983 146 SER 0.817802287711 0.0817073947294 147 SER 0.672112188619 0.0706702784037 149 THR 0.831985832734 0.0544148355564 150 ALA 0.745681350313 0.0682864421396 151 ALA 0.72120389849 0.082865709646 152 ASP 0.701108452436 0.0371843067277 153 THR 0.715835921137 0.0781257639565 154 ALA 0.71470368364 0.0460202239751 155 ALA 0.796954179208 0.0957232323075 156 GLN 0.75330142271 0.0592475266411 157 ILE 0.834473028681 0.0781958517265 158 THR 0.782851021912 0.0898103595486 160 ARG 0.829238544672 0.0640942846778 161 LYS 0.80322686046 0.0568554593695 163 GLU 0.771394761588 0.0727872587054 164 ALA 0.763589179298 0.0759045277457 165 ALA 0.799506043336 0.0699256055397 167 VAL 0.766163949637 0.082672936254 168 ALA 0.758684497909 0.0700951728902 170 GLN 0.752468161505 0.0716838170488 172 ARG 0.759810644685 0.0976611789868 173 ALA 0.857532885884 0.0899225629579 174 TYR 0.721684681839 0.0746189488387 175 LEU 0.740249504749 0.104757352337 176 GLU 0.785028045281 0.0726745036146 177 GLY 0.773126654077 0.0445261199571 178 GLU 0.778324054422 0.0798508426152 179 CYS 0.794107324446 0.0727117324257 180 VAL 0.734228129536 0.0613126062223 181 GLU 0.77717630947 0.0582882232102 185 ARG 0.818259695223 0.0655864482768 187 LEU 0.818232294687 0.0591537027559 188 GLU 0.860624559144 0.0696771270287 191 LYS 0.780431301073 0.0459153028146 192 GLU 0.7652755533 0.0491680212955 193 THR 0.776160734985 0.0750123988853 195 GLN 0.728646766069 0.0584072787819 stop_ save_ save_order_parameter_list_bn _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' 0.52763587009 0.0179931748103 . . 0.767105570479 0.0229000744439 0.687826930732 0.0194908496096 9.10301187507e-10 7.45062009899e-11 . . . . 8 ILE N 'S2f, S2, ts' 0.3928850227 0.0318605514855 . . 0.554751215944 0.0382714460267 0.708218407473 0.0465456151422 1.03549978617e-09 1.74121047289e-10 . . . . 9 GLN N 'S2, te, Rex' 0.776325630056 0.0796718515287 2.02401419146e-11 2.55225167448e-11 . . . . . . . . . . 13 ARG N 'S2, Rex' 0.768395243332 0.100743406812 . . . . . . . . . . . . 14 HIS N 'S2f, S2, ts' 0.500097537122 0.0342673400597 . . 0.587468668664 0.0275106967348 0.851275248873 0.0543655410961 2.72801262785e-09 3.36582664679e-09 . . . . 17 GLU N S2 0.866310673764 0.058431034447 . . . . . . . . . . . . 20 LYS N 'S2, Rex' 0.934916662412 0.0318045514332 . . . . . . . . . . . . 23 PHE N 'S2, Rex' 0.803158748672 0.0606514115318 . . . . . . . . . . . . 25 ASN N S2 0.862971970699 0.074976912503 . . . . . . . . . . . . 26 CYS N 'S2, Rex' 0.631582899547 0.0684206932624 . . . . . . . . . . . . 27 TYR N 'S2, Rex' 0.640999059988 0.121952232972 . . . . . . . . . . . . 29 SER N 'S2, Rex' 0.802723941809 0.0768801005797 . . . . . . . . . . . . 31 PHE N S2 0.912773928433 0.0405386368974 . . . . . . . . . . . . 35 ASP N 'S2f, tf, S2, ts, Rex' 0.236169170185 0.23891714834 . . 0.596965725773 0.125867259175 0.395615962506 0.357014794818 2.81097558488e-08 8.59736974499e-09 . . . . 37 GLU N 'S2, te, Rex' 0.827889792827 0.0640754316623 1.62589804305e-11 6.59095575169e-11 . . . . . . . . . . 38 VAL N 'S2f, tf, S2, ts' 1.96741571612e-17 0.0896928981321 . . 0.42456045856 0.0446698671912 4.63407178629e-17 0.2675545824 2.30871690339e-08 8.90578475822e-09 . . . . 40 LEU N 'S2, te, Rex' 0.807726310115 0.0635209508436 1.73212769296e-11 2.69538848711e-11 . . . . . . . . . . 41 LEU N 'S2, Rex' 0.748530600622 0.0886639191452 . . . . . . . . . . . . 43 ASN N 'S2, te' 0.837706918306 0.0503381107512 2.86938806638e-11 4.22912826325e-11 . . . . . . . . . . 45 GLU N 'S2, te, Rex' 0.81893942891 0.0284656297213 1.7429887911e-11 5.827171567e-12 . . . . . . . . . . 48 GLU N S2 0.86212730743 0.0473030498739 . . . . . . . . . . . . 49 LYS N 'S2f, S2, ts' 0.38616044202 0.0121413553284 . . 0.50598345989 0.013749622908 0.763187875951 0.0193518251682 8.72560667947e-10 7.44140667792e-11 . . . . 51 GLU N 'S2, te, Rex' 0.786245869067 0.0504634743719 3.38458524201e-11 1.65620914617e-11 . . . . . . . . . . 52 HIS N 'S2, Rex' 0.875216505384 0.029601145195 . . . . . . . . . . . . 53 SER N 'S2, Rex' 0.859308199676 0.0865158515227 . . . . . . . . . . . . 55 LEU N S2 0.819283465633 0.0733875116165 . . . . . . . . . . . . 57 PHE N 'S2, te, Rex' 0.574019744247 0.0320707772784 1.04277485636e-10 1.68093981813e-11 . . . . . . . . . . 58 SER N 'S2, Rex' 0.73423011402 0.102077717064 . . . . . . . . . . . . 60 ASP N S2 0.922395364119 0.0434548887509 . . . . . . . . . . . . 61 TRP N S2 0.818000634772 0.0585251931706 . . . . . . . . . . . . 61 TRP NE1 'S2, Rex' 0.765246202932 0.0425782933277 . . . . . . . . . . . . 63 PHE N 'S2f, S2, ts' 0.339728270284 0.042067092892 . . 0.537793264922 0.0396848086442 0.631707930245 0.0692937637237 1.28791296226e-09 1.95129668451e-09 . . . . 64 TYR N 'S2, te' 0.816569128614 0.0722534401159 1.70737288784e-11 5.89899483028e-10 . . . . . . . . . . 65 LEU N 'S2, te' 0.957290478723 0.0421212815012 1.49834281104e-10 5.27714488647e-10 . . . . . . . . . . 66 LEU N S2 0.851154034523 0.0995011045199 . . . . . . . . . . . . 69 THR N 'S2, Rex' 0.834920655034 0.068535355485 . . . . . . . . . . . . 70 GLU N 'S2, Rex' 0.852879577506 0.0317287196135 . . . . . . . . . . . . 71 PHE N 'S2, te' 0.900305604425 0.0437479060901 4.65603774441e-11 1.70278559262e-10 . . . . . . . . . . 72 THR N S2 0.8812317217 0.0368480401769 . . . . . . . . . . . . 74 THR N 'S2, te, Rex' 0.750376102464 0.0457406580835 1.46827261869e-11 5.70110320417e-12 . . . . . . . . . . 75 GLU N 'S2f, tf, S2, ts, Rex' 1.76865291387e-18 3.86993986152e-20 . . -2.13771841776e-18 2.83141720357e-20 -0.827355417425 1.07380657181 5.00696653811e-10 5.69256212256e-24 . . . . 76 LYS N 'S2, te' 0.723330347019 0.0283674591141 2.66016757586e-11 5.93374879234e-12 . . . . . . . . . . 77 ASP N 'S2, te, Rex' 0.834809158021 0.034076173987 3.1121524266e-11 1.02084805659e-11 . . . . . . . . . . 81 CYS N 'S2, Rex' 0.788744247865 0.0640575447097 . . . . . . . . . . . . 82 ARG N 'S2, Rex' 0.775099069463 0.07023481675 . . . . . . . . . . . . 85 HIS N 'S2f, S2, ts' 0.646580337032 0.02754434372 . . 0.711754864073 0.0254418816089 0.908431216517 0.0160091275991 1.04296571227e-09 2.54513610912e-10 . . . . 86 VAL N S2 0.86753727041 0.0686619582787 . . . . . . . . . . . . 88 LEU N 'S2, te, Rex' 0.892541270523 0.0427126380607 2.22401298982e-11 1.27082655887e-10 . . . . . . . . . . 90 GLN N 'S2f, S2, ts, Rex' 0.672745413113 0.109503282276 . . 0.743566523576 0.0908130975304 0.904754842752 0.0432613133852 1.35052885001e-09 4.83574989109e-10 . . . . 92 LYS N 'S2, te' 0.901752948152 0.0453012234799 4.28331553022e-11 1.55783424937e-10 . . . . . . . . . . 93 ILE N 'S2, te' 0.87709837908 0.0262641747324 1.80013682685e-11 1.21187205572e-11 . . . . . . . . . . 94 VAL N S2 0.863468216035 0.0587406801401 . . . . . . . . . . . . 95 LYS N S2 0.918157434394 0.0372615757654 . . . . . . . . . . . . 96 TRP NE1 'S2, te' 0.837562543228 0.0418358833955 2.20971574401e-11 1.64937422822e-11 . . . . . . . . . . 98 ARG N S2 0.808216591882 0.0623585659676 . . . . . . . . . . . . 99 ASP N 'S2, te' 0.945806145496 0.0117245725859 5.25559581786e-10 1.73753185116e-10 . . . . . . . . . . 100 MET N 'S2f, S2, ts' 0.393098125534 0.0125087896756 . . 0.51121939608 0.0131088450433 0.768942118683 0.0164099577874 1.57531287144e-09 3.90043869179e-10 . . . . stop_ save_ save_order_parameter_list_bottom _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 201 LYS N 'S2, te, Rex' 0.752694176574 0.00817449697003 4.43598844048e-12 1.95118167591e-12 . . . . . . . . . . 203 HIS N 'S2, te' 0.819372917351 0.00643892952937 4.42559609873e-12 2.60710278437e-12 . . . . . . . . . . 205 THR N 'S2, te, Rex' 0.79207988386 0.00842950076485 6.22474133364e-12 2.25161178833e-12 . . . . . . . . . . 206 HIS N 'S2f, S2, ts' 0.711574426565 0.00511672847303 . . 0.745595985342 0.00495009970457 0.954369981268 0.00371434780389 8.39809942984e-10 1.23369634155e-10 . . . . 209 ILE N 'S2, te, Rex' 0.778581856931 0.00984811429641 1.8443349863e-11 3.15000645814e-12 . . . . . . . . . . 210 SER N 'S2f, tf, S2, ts' 0.622179208351 0.0380421191629 . . 0.778584633584 0.0155527271871 0.799115704977 0.0610783532796 7.40755323701e-09 4.19923862227e-09 . . . . 212 HIS N 'S2f, S2, ts' 0.695565284768 0.0193338727823 . . 0.757418199506 0.0185146941151 0.918337168584 0.0152647505691 1.1522387187e-09 4.32392090254e-10 . . . . 213 GLU N 'S2f, S2, ts' 0.793424124615 0.00628169230174 . . 0.829783736967 0.00591026058753 0.956181820958 0.00418157493009 6.41268398255e-10 1.04398370923e-10 . . . . 214 ALA N 'S2f, S2, ts' 0.814871907004 0.00726314072714 . . 0.827905831273 0.0398268195401 0.984256755085 0.0371866529621 6.0649628375e-10 5.27137536117e-10 . . . . 215 THR N 'S2, te, Rex' 0.725474733684 0.00697521874183 6.31821176432e-12 1.81834853446e-12 . . . . . . . . . . 218 CYS N 'S2, Rex' 0.809642705189 0.00974035583032 . . . . . . . . . . . . 219 TRP N 'S2, Rex' 0.784900449846 0.00731034599189 . . . . . . . . . . . . 220 ALA N 'S2, Rex' 0.796417213185 0.00735634996434 . . . . . . . . . . . . 222 GLY N 'S2, te, Rex' 0.727332022229 0.00858427862463 1.52359294152e-11 1.65572591947e-12 . . . . . . . . . . 223 PHE N 'S2, te' 0.840663140953 0.00702320126963 1.31084808664e-11 3.03953541843e-12 . . . . . . . . . . 224 TYR N 'S2, Rex' 0.785488869082 0.00811408882374 . . . . . . . . . . . . 228 ILE N 'S2, te, Rex' 0.815109781773 0.00640056324804 7.79971577455e-12 2.32375262317e-12 . . . . . . . . . . 229 THR N 'S2f, S2, ts, Rex' 0.147458774131 0.0110593213045 . . 0.443638598272 0.00917868731958 0.332384906781 0.0185044863932 1.1532498045e-09 1.95864321287e-11 . . . . 231 THR N 'S2, te, Rex' 0.84019212649 0.00779387451884 1.01425953713e-11 2.89252369165e-12 . . . . . . . . . . 233 GLN N 'S2, te' 0.841488983546 0.0058264164529 5.87498289384e-12 2.7409664479e-12 . . . . . . . . . . 234 ARG N 'S2, te' 0.84802254632 0.0046759620896 1.15894106989e-11 2.72350924744e-12 . . . . . . . . . . 235 ASP N 'S2f, S2, ts' 0.821158312568 0.00669013530379 . . 0.869207483053 0.00614786772813 0.944720712348 0.00437109248077 9.06435288831e-10 1.18987665252e-10 . . . . 236 GLY N 'S2f, S2, ts' 0.796635661702 0.0103397142032 . . 0.844404439654 0.00943422029749 0.943429030322 0.00737516338323 6.94839215685e-10 1.47494748594e-10 . . . . 237 GLU N 'S2f, S2, ts' 0.883782754033 0.00594310218665 . . 0.91622307772 0.0052085153496 0.964593422197 0.00344504720828 4.8707077146e-10 8.79458068497e-11 . . . . 242 ASP N 'S2, te' 0.891231348502 0.00799427901619 7.37327722819e-11 9.84068809292e-12 . . . . . . . . . . 243 THR N 'S2, te, Rex' 0.806479489225 0.00827751606241 3.34517939798e-11 2.54579462169e-12 . . . . . . . . . . 244 GLU N 'S2, te, Rex' 0.79614545937 0.00833783910828 9.3410136365e-12 2.30550644996e-12 . . . . . . . . . . 245 LEU N 'S2, te' 0.833555994238 0.00443100626025 1.38220504444e-11 2.33380855827e-12 . . . . . . . . . . 246 VAL N 'S2, te, Rex' 0.797561817645 0.00757402594658 2.61115581498e-11 2.13033928587e-12 . . . . . . . . . . 247 GLU N 'S2, te, Rex' 0.811968688986 0.00711493541632 1.40809360224e-11 2.51731705836e-12 . . . . . . . . . . 249 ARG N 'S2, te, Rex' 0.808625530093 0.00992367616875 6.01663280711e-12 2.76095706768e-12 . . . . . . . . . . 251 ALA N 'S2, te, Rex' 0.787060359134 0.00940420360645 4.93559854773e-12 2.63784347151e-12 . . . . . . . . . . 252 GLY N 'S2, te, Rex' 0.903427581326 0.0174521522697 2.4015277383e-11 1.01350487923e-11 . . . . . . . . . . 253 ASP N 'S2, te, Rex' 0.811926868396 0.0133073421978 1.88984319527e-11 4.82401120198e-12 . . . . . . . . . . 254 ARG N 'S2f, S2, ts' 0.702465871823 0.0154509596577 . . 0.809455053705 0.0158716108231 0.86782566692 0.0159040304268 1.6446924409e-09 1.07034468785e-09 . . . . 255 THR N 'S2f, S2, ts' 0.784748499973 0.0137678475124 . . 0.847700417033 0.0125373925176 0.925738013342 0.00922276984304 8.17846606877e-10 1.93330906845e-10 . . . . 256 PHE N 'S2, Rex' 0.845780500827 0.00790820227552 . . . . . . . . . . . . 257 GLN N 'S2, Rex' 0.764932341828 0.00665213600634 . . . . . . . . . . . . 259 TRP N 'S2, Rex' 0.726456168348 0.00718169490784 . . . . . . . . . . . . 260 ALA N S2 0.896468500982 0.00640513677424 . . . . . . . . . . . . 261 ALA N 'S2, Rex' 0.795977280357 0.00921370034139 . . . . . . . . . . . . 263 VAL N 'S2f, S2, ts' 0.59686861929 0.00502724215657 . . 0.654365759094 0.00459134918442 0.912133024987 0.004240295591 1.36385460367e-09 1.40365829144e-10 . . . . 267 GLY N 'S2, te, Rex' 0.791156170333 0.00707690688805 7.51469392921e-12 2.35909261025e-12 . . . . . . . . . . 269 GLU N 'S2, te' 0.847962367292 0.00698777072672 1.48067288717e-11 3.69524768151e-12 . . . . . . . . . . 270 GLN N 'S2, te' 0.845431274407 0.00546910249224 1.44281202007e-11 3.46511395852e-12 . . . . . . . . . . 272 TYR N 'S2, te, Rex' 0.82429797361 0.00818419655432 2.06649616982e-11 2.79172526564e-12 . . . . . . . . . . 273 THR N 'S2f, S2, ts' 0.804113107395 0.00662076063401 . . 0.831478958317 0.00590481035893 0.967087740888 0.00373770042909 6.49473624504e-10 1.36412030707e-10 . . . . 275 HIS N 'S2, te' 0.878953110308 0.00667032125874 1.01285364485e-11 4.06429767501e-12 . . . . . . . . . . 276 VAL N 'S2, te' 0.807823141505 0.00578555070678 7.27623634413e-12 2.25808539843e-12 . . . . . . . . . . 277 GLN N 'S2, te' 0.850373450133 0.00493431926777 5.27516036407e-12 2.81796911301e-12 . . . . . . . . . . 278 HIS N 'S2, te, Rex' 0.79003715822 0.00656251136791 1.14488247633e-11 1.82193804294e-12 . . . . . . . . . . 279 GLU N 'S2f, S2, ts' 0.739371813812 0.00666397258489 . . 0.777549020743 0.00619756582646 0.950900578727 0.00505358019536 1.42593091544e-09 7.92823765791e-10 . . . . 280 GLY N 'S2, te, Rex' 0.79217718989 0.0115900715933 8.55395041334e-12 3.20777713799e-12 . . . . . . . . . . 287 LEU N 'S2, te' 0.838939162935 0.00627263872901 1.62343180163e-11 3.06682263649e-12 . . . . . . . . . . 288 ARG N 'S2f, S2, ts' 0.807221854309 0.0046265102527 . . 0.839470510999 0.00426642260896 0.961584527071 0.0029739210103 5.01192969995e-10 7.41715884543e-11 . . . . 289 TRP N 'S2f, S2, ts' 0.779177303745 0.00418537853224 . . 0.828621314938 0.00407100436842 0.940329785993 0.00307909774548 6.25720242865e-10 5.36434542352e-11 . . . . 290 GLU N 'S2f, S2, ts' 0.651625291256 0.00265894910874 . . 0.79101984755 0.00262701822158 0.82377868681 0.00234231418458 5.2334092323e-10 1.22257625039e-11 . . . . stop_ save_ save_order_parameter_list_top _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 19 SER N 'S2, te' 0.8520117194 0.00703362073522 1.09592151448e-11 3.07056790885e-12 . . . . . . . . . . 21 ARG N S2 0.906414963309 0.0187093154991 . . . . . . . . . . . . 22 TYR N S2 0.90482454806 0.0131503881503 . . . . . . . . . . . . 27 VAL N S2 0.859535501485 0.0130724959775 . . . . . . . . . . . . 28 SER N 'S2, te' 0.942418846049 0.00922264312616 2.49516653165e-11 1.24487383081e-11 . . . . . . . . . . 31 GLY N 'S2f, S2, ts' 0.334383423146 0.00800593707311 . . 0.533174297143 0.0220919527273 0.627155931818 0.02882123635 9.84365918183e-10 5.95810416055e-11 . . . . 34 GLU N 'S2f, S2, ts' 0.632378051483 0.00585892350797 . . 0.737815953257 0.00772888298401 0.85709457581 0.00664483441985 1.56582547005e-09 3.16224069717e-10 . . . . 36 ARG N 'S2f, S2, ts' 0.799203234737 0.0127675359238 . . 0.835051775116 0.00959538350553 0.957070278217 0.0125251519756 2.61544020917e-09 2.76602742616e-09 . . . . 37 PHE N 'S2f, S2, ts' 0.840818364122 0.0143009207805 . . 0.867179305185 0.0122069349237 0.969601510431 0.00854854281399 1.2327151275e-09 2.32492441792e-09 . . . . 38 ILE N S2 0.897684746586 0.00825653920498 . . . . . . . . . . . . 39 THR N 'S2, Rex' 0.915561169604 0.0125108968873 . . . . . . . . . . . . 41 GLY N S2 0.86993654791 0.011067495021 . . . . . . . . . . . . 44 ASP N S2 0.87416057332 0.00623457311128 . . . . . . . . . . . . 45 ASP N 'S2f, S2, ts' 0.800234539181 0.0138123469187 . . 0.822178283838 0.011007736395 0.973310235614 0.00916152964447 1.60619850121e-09 2.43889192713e-09 . . . . 46 THR N 'S2f, S2, ts' 0.863276549281 0.0130715897714 . . 0.87894531356 0.010318944061 0.982173220521 0.00666415701684 2.50378864548e-09 2.56031814484e-09 . . . . 47 LEU N 'S2, te' 0.845076890135 0.00704294543828 6.77413466379e-12 2.90500825382e-12 . . . . . . . . . . 49 VAL N S2 0.96003301823 0.0229162293551 . . . . . . . . . . . . 50 ARG N 'S2f, tf, S2, ts' 0.505306676033 0.0310390882652 . . 0.600128533345 0.016330253736 0.841997419337 0.0645983223684 4.97846145457e-09 4.88699559706e-09 . . . . 51 PHE N 'S2, Rex' 0.844475590849 0.0133113103283 . . . . . . . . . . . . 52 ASP N 'S2f, S2, ts' 0.595782146939 0.00725990190702 . . 0.647022005069 0.00697807017356 0.920806622142 0.00574715780457 1.53761499526e-09 4.24727894295e-10 . . . . 53 SER N 'S2, te, Rex' 0.838844090695 0.0132664158542 1.03311910512e-11 4.13700241161e-12 . . . . . . . . . . 54 ASP N 'S2f, S2, ts' 0.865562499794 0.00933278084305 . . 0.9015307467 0.0086036451026 0.96010313898 0.00465517194944 7.57040065702e-10 1.46679646365e-10 . . . . 55 ALA N 'S2f, tf, S2, ts' 0.630190610427 0.00330093999785 . . 0.761202354424 0.0134898317417 0.827888414578 0.014520260734 6.8266161487e-10 6.11520095892e-11 . . . . 56 ALA N 'S2f, tf, S2, ts, Rex' 0.122303774563 0.0636801193555 . . 0.266096290188 0.0500344735265 0.459622246055 0.169833226798 2.96338917878e-09 2.01036937996e-09 . . . . 57 SER N 'S2f, S2, ts' 0.550185169744 0.00751415010427 . . 0.681344559788 0.0101863521313 0.807499174743 0.0107944310153 8.43539703565e-10 5.20619761684e-11 . . . . 64 ALA N 'S2, Rex' 0.850398587577 0.0146480697637 . . . . . . . . . . . . 66 TRP N 'S2, te' 0.919934341946 0.0104870529731 2.43828868082e-11 9.40907227284e-12 . . . . . . . . . . 67 ILE N 'S2, te' 0.939117066738 0.0162449083759 5.45078298233e-11 3.60556250418e-11 . . . . . . . . . . 68 GLU N 'S2, te, Rex' 0.92856301893 0.0186104755549 3.32359904446e-11 1.28644069874e-11 . . . . . . . . . . 69 GLN N 'S2f, S2, ts' 0.746414787288 0.00930199694009 . . 0.85952212448 0.0091731381661 0.86840671814 0.00613052728428 6.68912068587e-10 4.48570787494e-11 . . . . 70 GLU N 'S2, te, Rex' 0.905949915795 0.00887038874752 1.6271896932e-11 5.16981947387e-12 . . . . . . . . . . 74 TYR N 'S2f, S2, ts' 0.835609313574 0.0111513563948 . . 0.878765537545 0.0101022646644 0.950889944898 0.00535869734033 1.0049248839e-09 4.17517791443e-10 . . . . 75 TRP N S2 0.915006206068 0.012261830378 . . . . . . . . . . . . 77 ARG N 'S2f, S2, ts' 0.865780643758 0.0159051305856 . . 0.897222028404 0.0146550837107 0.964956963096 0.00730195473275 9.72962981877e-10 8.25689489874e-10 . . . . 83 LYS N S2 0.897549772188 0.0206347617041 . . . . . . . . . . . . 84 ALA N 'S2f, S2, ts' 0.658667062594 0.0189180218822 . . 0.73603553099 0.0175671937849 0.894884872892 0.0118403043169 1.21484930506e-09 2.80438949551e-10 . . . . 85 LYS N 'S2f, tf, S2, ts' 0.647837208213 0.00450536727016 . . 0.739370064229 0.00624421110943 0.876201566111 0.0050335828528 2.28276425144e-09 4.23051585054e-10 . . . . 86 ALA N 'S2, Rex' 0.896078446233 0.0307048141469 . . . . . . . . . . . . 87 GLN N S2 0.911346812854 0.0175587094878 . . . . . . . . . . . . 88 THR N 'S2f, S2, ts' 0.740231824157 0.0277537203074 . . 0.799866804722 0.0234314340219 0.925443861136 0.0190327346098 1.50105623865e-09 1.58134427366e-09 . . . . 90 ARG N 'S2f, S2, ts' 0.253928711281 0.00468140014577 . . 0.390766271555 0.00609815232781 0.649822489211 0.00935711819533 1.47209133666e-09 1.15457089908e-10 . . . . 91 GLU N 'S2f, S2, ts' 0.833726524413 0.0260907594154 . . 0.8618808415 0.0208173287004 0.967333863649 0.0142463118709 1.34918912974e-09 2.62679011717e-09 . . . . 92 ASP N S2 0.899737846626 0.0186244284555 . . . . . . . . . . . . 93 LEU N S2 0.933804326572 0.0173858523609 . . . . . . . . . . . . 94 ARG N 'S2f, S2, ts' 0.848779072412 0.0220888719195 . . 0.872019742824 0.0378106090658 0.973348458446 0.0277884065953 6.941878808e-10 1.91857447975e-09 . . . . 97 LEU N S2 0.902219314152 0.00948121795172 . . . . . . . . . . . . 98 ARG N S2 0.880265528657 0.00766025137604 . . . . . . . . . . . . 99 TYR N S2 0.912563862707 0.0126769074308 . . . . . . . . . . . . 100 TYR N 'S2f, S2, ts' 0.798778442386 0.01562368906 . . 0.819076297832 0.0264884058013 0.97521860231 0.0193572571283 8.16731521706e-10 7.70411648239e-10 . . . . 102 GLN N 'S2f, S2, ts' 0.827033729249 0.0121740228232 . . 0.852507592905 0.00807041943091 0.970118901155 0.0134222935704 4.03605956894e-09 4.37916962226e-09 . . . . 106 GLY N 'S2f, S2, ts' 0.499998703962 0.012045527397 . . 0.708008528756 0.0210310003335 0.706204351579 0.0195895482779 6.19169052857e-10 4.42737294497e-11 . . . . 107 SER N 'S2f, S2, ts' 0.673453672862 0.0103166402238 . . 0.735749860368 0.0110853917756 0.91532966452 0.00864643717967 7.08880816359e-10 1.03677369051e-10 . . . . 108 HIS N 'S2f, S2, ts' 0.61147060165 0.00711386130529 . . 0.69507991636 0.00781831545078 0.879712659304 0.006369257043 1.4573273269e-09 2.59245346139e-10 . . . . 109 THR N 'S2, te' 0.802929399688 0.00721914218026 1.50040867889e-11 3.42587682502e-12 . . . . . . . . . . 110 LEU N S2 0.906045158144 0.0170694568823 . . . . . . . . . . . . 113 MET N S2 0.909039446538 0.0395764412685 . . . . . . . . . . . . 115 GLY N S2 0.917172538567 0.0243485257576 . . . . . . . . . . . . 116 CYS N 'S2f, S2, ts' 0.801474235829 0.0230804194632 . . 0.82638329356 0.0223960807699 0.96985774286 0.0152792345947 1.40604002451e-09 2.58841184956e-09 . . . . 117 ASP N S2 0.866650618219 0.0122067457739 . . . . . . . . . . . . 118 VAL N 'S2f, S2, ts' 0.868619334471 0.0177579103938 . . 0.886279979565 0.0343567781461 0.980073288915 0.0254952999319 5.82421372175e-10 7.35422939656e-10 . . . . 119 GLY N 'S2f, S2, ts' 0.75873483708 0.0121424755664 . . 0.79348340893 0.0106137767436 0.956207563309 0.00657083249895 1.269795634e-09 1.17153151324e-09 . . . . 121 ASP N 'S2f, S2, ts' 0.539418778165 0.00469940192366 . . 0.633943296707 0.00554139680869 0.850894363844 0.00577685260819 1.20924507814e-09 1.01805476172e-10 . . . . 122 GLY N 'S2f, S2, ts, Rex' 0.67993023051 0.0612700325874 . . 0.755721888836 0.050966431712 0.899709589791 0.0224649886659 1.4361616141e-09 2.95943506269e-10 . . . . 123 ARG N 'S2f, S2, ts' 0.817368849861 0.00674191809444 . . 0.88008230835 0.0060788563028 0.928741371239 0.00349590260184 8.91390929251e-10 7.46935552721e-11 . . . . 125 LEU N 'S2f, S2, ts' 0.804500789913 0.0232095397253 . . 0.843583831142 0.0198305461234 0.953670234318 0.00864464040526 1.20135206848e-09 8.5635514229e-10 . . . . 126 ARG N 'S2f, S2, ts' 0.78235900559 0.0255082198776 . . 0.814341497656 0.0261238221549 0.960725945861 0.0171453766654 9.30411865892e-10 9.85667313551e-10 . . . . 127 GLY N 'S2f, S2, ts' 0.759375851 0.027617682532 . . 0.810278659386 0.0257801616324 0.937178638737 0.0151200596178 7.97856138181e-10 3.54499131951e-10 . . . . 128 TYR N S2 0.852696313941 0.0119444409999 . . . . . . . . . . . . 129 HIS N S2 0.87049848921 0.0271576512644 . . . . . . . . . . . . 132 ALA N S2 0.917043506839 0.0249589316645 . . . . . . . . . . . . 134 ASP N 'S2f, S2, ts, Rex' 0.774045996185 0.0878458541533 . . 0.810303149441 0.0793183876574 0.955254828664 0.0409501531171 1.16689086642e-09 1.99268543132e-09 . . . . 135 GLY N 'S2, te, Rex' 0.822497470289 0.04417163357 1.17342285139e-11 7.54087253985e-12 . . . . . . . . . . 139 ILE N 'S2, te' 0.878930290792 0.0298682375023 1.86809822361e-11 1.17288952493e-11 . . . . . . . . . . 140 ALA N 'S2, Rex' 0.841955436548 0.0484082093263 . . . . . . . . . . . . 141 LEU N S2 0.900619221065 0.0158825520887 . . . . . . . . . . . . 143 GLU N 'S2, te' 0.87064680083 0.00979384657003 2.24847149951e-11 6.29228190417e-12 . . . . . . . . . . 144 ASP N 'S2f, S2, ts' 0.84314883431 0.00736843911228 . . 0.888695076147 0.0071426075899 0.948749303266 0.00419691161121 1.35789215352e-09 4.50416170333e-10 . . . . 145 LEU N S2 0.944149635305 0.016826376121 . . . . . . . . . . . . 146 SER N 'S2f, S2, ts, Rex' 0.395235580128 0.184119549248 . . 0.489775819252 0.138562442125 0.806972424102 0.226304151756 2.71177609207e-09 2.99139326052e-09 . . . . 147 SER N 'S2f, S2, ts' 0.69282481792 0.0189827954488 . . 0.740665625384 0.0175729806573 0.935408359961 0.0104530559024 7.4181927185e-10 1.73779912787e-10 . . . . 149 THR N 'S2f, S2, ts' 0.792316526953 0.0107219988964 . . 0.809257820922 0.009278856081 0.979065640724 0.00587901754199 1.16924792486e-09 2.17654033355e-09 . . . . 150 ALA N 'S2f, S2, ts' 0.773469942926 0.0131787641814 . . 0.819157899017 0.0109667410719 0.944225702828 0.0107336808908 1.949144369e-09 1.97366912295e-09 . . . . 151 ALA N 'S2f, S2, ts' 0.472916887513 0.0465982934072 . . 0.637999080349 0.0234005038464 0.741250108472 0.0912939784258 7.25948188388e-09 4.98883672988e-09 . . . . 152 ASP N 'S2f, S2, ts, Rex' 0.641304384063 0.0378225964377 . . 0.713342165089 0.0315881429376 0.899013706834 0.0142509766651 1.40156940864e-09 2.33709748422e-10 . . . . 153 THR N 'S2f, S2, ts, Rex' 0.513245061838 0.166647834234 . . 0.607082701746 0.129928903378 0.845428572355 0.143892345831 1.80727012167e-09 2.62333618324e-09 . . . . 154 ALA N 'S2f, S2, ts' 0.871563363591 0.0114657690651 . . 0.912092810933 0.0103711003762 0.955564338567 0.00544926498153 8.18854735201e-10 1.73662550092e-10 . . . . 155 ALA N S2 0.827519460508 0.0186723733606 . . . . . . . . . . . . 156 GLN N 'S2, te' 0.890379662917 0.0117344815902 2.13594710897e-11 7.14913037821e-12 . . . . . . . . . . 157 ILE N 'S2f, S2, ts, Rex' 0.461486064432 0.158810647644 . . 0.547520683874 0.118434646751 0.842865078956 0.157495867133 2.47825938836e-09 3.26088603453e-09 . . . . 158 THR N 'S2, te' 0.892159980647 0.020052688722 1.67989433993e-11 1.02053826877e-11 . . . . . . . . . . 160 ARG N S2 0.936207371965 0.0139174536363 . . . . . . . . . . . . 161 LYS N 'S2f, S2, ts' 0.832158171799 0.0193700444467 . . 0.860415434049 0.016552275092 0.967158582782 0.00744197317081 1.2094716573e-09 1.62898869629e-09 . . . . 163 GLU N 'S2f, S2, ts' 0.822322143494 0.0276367515079 . . 0.857012235898 0.0213253051028 0.959522057036 0.0175180927695 1.86647831424e-09 3.23350761489e-09 . . . . 164 ALA N 'S2f, S2, ts, Rex' 1.66453989739e-15 0.0579523236398 . . 0.176611136022 0.0479261533715 -6.85590092834e-13 0.190930438411 2.29337393785e-09 4.14368721616e-10 . . . . 165 ALA N 'S2, te' 0.840499860523 0.0178686153741 9.50286958533e-12 5.26259754434e-12 . . . . . . . . . . 167 VAL N 'S2f, S2, ts' 0.931106644994 0.0277453199656 . . 0.957979868047 0.0246763393484 0.971948029442 0.00980989243517 9.61829605847e-10 2.00054684941e-09 . . . . 168 ALA N 'S2, te' 0.940765339629 0.0201238319818 2.97026770598e-11 4.57384261983e-11 . . . . . . . . . . 170 GLN N 'S2f, S2, ts' 0.899355455137 0.0257856784648 . . 0.935686032906 0.0234533879065 0.961172255978 0.00963695292066 6.74772069807e-10 4.96414830452e-10 . . . . 172 ARG N 'S2, te' 0.936987247963 0.0294388866711 5.8923425889e-11 1.36991058852e-10 . . . . . . . . . . 173 ALA N S2 0.912539435156 0.0179030633865 . . . . . . . . . . . . 174 TYR N 'S2f, S2, ts' 0.840149121266 0.0286469536589 . . 0.873210563393 0.0302595996261 0.962138064388 0.0150564645187 7.41125032884e-10 4.86400156598e-10 . . . . 175 LEU N S2 0.905516603771 0.0373551823528 . . . . . . . . . . . . 176 GLU N 'S2f, S2, ts' 0.70960913387 0.0283497050193 . . 0.748411945197 0.0240181221387 0.948153137352 0.0135048450988 1.18587865435e-09 1.45885703968e-09 . . . . 177 GLY N 'S2f, S2, ts' 0.757161834976 0.0120952365236 . . 0.803324004442 0.0107143566216 0.942536051166 0.0051060150195 1.1446216404e-09 1.79208721653e-10 . . . . 178 GLU N 'S2f, S2, ts' 0.769586698034 0.0156636356557 . . 0.815426335044 0.013968325142 0.943784453555 0.00750799392362 7.83700717628e-10 1.74899449573e-10 . . . . 179 CYS N S2 0.886447870077 0.0254479736753 . . . . . . . . . . . . 180 VAL N 'S2, te' 0.82116611205 0.0129890041494 6.09740168339e-12 3.82031028648e-12 . . . . . . . . . . 181 GLU N 'S2f, S2, ts' 0.766259133189 0.0229744242767 . . 0.809689716101 0.0175211947791 0.946361449271 0.0229442999568 3.63796752443e-09 4.07426870228e-09 . . . . 185 ARG N S2 0.943929401648 0.0137352696025 . . . . . . . . . . . . 187 LEU N 'S2, Rex' 0.836358796859 0.0152993217022 . . . . . . . . . . . . 188 GLU N S2 0.899170393953 0.0177352609374 . . . . . . . . . . . . 191 LYS N 'S2, te' 0.938688167889 0.00850856124689 4.2767902119e-11 1.04954703253e-11 . . . . . . . . . . 192 GLU N 'S2f, S2, ts' 0.872080966833 0.0102590970007 . . 0.920903400229 0.00951050836427 0.946984196839 0.00564466555077 1.20507385203e-09 6.06092608918e-10 . . . . 193 THR N 'S2f, S2, ts' 0.900308419571 0.0259469577865 . . 0.940689020277 0.0227048366212 0.957073379368 0.00921691126327 7.29656640137e-10 3.34962657005e-10 . . . . 195 GLN N 'S2f, S2, ts' 0.817268522935 0.0148195771407 . . 0.851950087373 0.0131044676362 0.959291553634 0.00759322080649 6.69565557223e-10 2.55916096454e-10 . . . . stop_ save_