data_26791 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15 N Chemical Shift Assignment for human Langerin CRD ; _BMRB_accession_number 26791 _BMRB_flat_file_name bmr26791.str _Entry_type original _Submission_date 2016-05-09 _Accession_date 2016-05-09 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hanske Jonas . . 2 Rademacher Christoph . . 3 Schmieder Peter . . 4 Jurk Marcel . . 5 Ballaschk Martin . . 6 Beerbaum Monika . . 7 Aleksic Stevan . . 8 Keller Bettina G. . 9 Shanina Elena . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 2 heteronucl_NOE 4 T1_relaxation 4 T2_relaxation 4 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 247 "13C chemical shifts" 463 "15N chemical shifts" 150 "coupling constants" 152 "T1 relaxation values" 354 "T2 relaxation values" 354 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-10-26 update BMRB 'update entry citation' 2016-08-30 original author 'original release' stop_ _Original_release_date 2016-08-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; An intra-domain allosteric network modulates the Ca2+ affinity in C-type lectin receptor Langerin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27560542 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hanske Jonas . . 2 Aleksic Stevan . . 3 Ballaschk Martin . . 4 Jurk Marcel . . 5 Shanina Elena . . 6 Beerbaum Monika . . 7 Schmieder Peter . . 8 Keller Bettina G. . 9 Rademacher Christoph . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 138 _Journal_issue 37 _Journal_ASTM JACSAT _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 12176 _Page_last 12186 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name holo_LangCRD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CRD $LangCRD 'CALCIUM ION' $entity_CA stop_ _System_molecular_weight 17960 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Carbohydrate binding' 'Pathogen binding' 'Pathogen recognition' stop_ _Database_query_date . _Details 'Langerin CRD bound to Ca2+' save_ ######################## # Monomeric polymers # ######################## save_LangCRD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common LangCRD _Molecular_mass 17960 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'Calcium binding' 'Carbohydrate binding' 'Pathogen uptake receptor' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 157 _Mol_residue_sequence ; MAQVVSQGWKYFKGNFYYFS LIPKTWYSAEQFCVSRNSHL TSVTSESEQEFLYKTAGGLI YWIGLTKAGMEGDWSWVDDT PFNKVQSARFWIPGEPNNAG NNEHCGNIKAPSLQAWNDAP CDKTFLFICKRPYVPSEPGS ENLYFQGSAWSHPQFEK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 191 MET 2 192 ALA 3 193 GLN 4 194 VAL 5 195 VAL 6 196 SER 7 197 GLN 8 198 GLY 9 199 TRP 10 200 LYS 11 201 TYR 12 202 PHE 13 203 LYS 14 204 GLY 15 205 ASN 16 206 PHE 17 207 TYR 18 208 TYR 19 209 PHE 20 210 SER 21 211 LEU 22 212 ILE 23 213 PRO 24 214 LYS 25 215 THR 26 216 TRP 27 217 TYR 28 218 SER 29 219 ALA 30 220 GLU 31 221 GLN 32 222 PHE 33 223 CYS 34 224 VAL 35 225 SER 36 226 ARG 37 227 ASN 38 228 SER 39 229 HIS 40 230 LEU 41 231 THR 42 232 SER 43 233 VAL 44 234 THR 45 235 SER 46 236 GLU 47 237 SER 48 238 GLU 49 239 GLN 50 240 GLU 51 241 PHE 52 242 LEU 53 243 TYR 54 244 LYS 55 245 THR 56 246 ALA 57 247 GLY 58 248 GLY 59 249 LEU 60 250 ILE 61 251 TYR 62 252 TRP 63 253 ILE 64 254 GLY 65 255 LEU 66 256 THR 67 257 LYS 68 258 ALA 69 259 GLY 70 260 MET 71 261 GLU 72 262 GLY 73 263 ASP 74 264 TRP 75 265 SER 76 266 TRP 77 267 VAL 78 268 ASP 79 269 ASP 80 270 THR 81 271 PRO 82 272 PHE 83 273 ASN 84 274 LYS 85 275 VAL 86 276 GLN 87 277 SER 88 278 ALA 89 279 ARG 90 280 PHE 91 281 TRP 92 282 ILE 93 283 PRO 94 284 GLY 95 285 GLU 96 286 PRO 97 287 ASN 98 288 ASN 99 289 ALA 100 290 GLY 101 291 ASN 102 292 ASN 103 293 GLU 104 294 HIS 105 295 CYS 106 296 GLY 107 297 ASN 108 298 ILE 109 299 LYS 110 300 ALA 111 301 PRO 112 302 SER 113 303 LEU 114 304 GLN 115 305 ALA 116 306 TRP 117 307 ASN 118 308 ASP 119 309 ALA 120 310 PRO 121 311 CYS 122 312 ASP 123 313 LYS 124 314 THR 125 315 PHE 126 316 LEU 127 317 PHE 128 318 ILE 129 319 CYS 130 320 LYS 131 321 ARG 132 322 PRO 133 323 TYR 134 324 VAL 135 325 PRO 136 326 SER 137 327 GLU 138 328 PRO 139 329 GLY 140 330 SER 141 331 GLU 142 332 ASN 143 333 LEU 144 334 TYR 145 335 PHE 146 336 GLN 147 337 GLY 148 338 SER 149 339 ALA 150 340 TRP 151 341 SER 152 342 HIS 153 343 PRO 154 344 GLN 155 345 PHE 156 346 GLU 157 347 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 3p5f 'Langerin CRD' . . . . . stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type NON-POLYMER _Name_common 'CALCIUM ION' _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $LangCRD human 9606 Eukaryota Metazoa Homo sapiens CD207 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $LangCRD 'recombinant technology' . Escherichia coli BL21 pET30a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_holo_LangCRD _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $LangCRD 350 uM '[U-99% 13C; U-99% 15N]' MES 25 mM 'natural abundance' 'sodium chloride' 40 mM 'natural abundance' 'calcium chloride' 10 mM 'natural abundance' DSS 0.1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_assignment_LangCRD _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $LangCRD 350 uM '[U-99% 13C; U-99% 15N]' MES 25 mM 'natural abundance' 'sodium chloride' 40 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' DSS 0.1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_apo_LangCRD _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $LangCRD 350 uM '[U-99% 13C; U-99% 15N]' MES 25 mM 'natural abundance' 'sodium chloride' 40 mM 'natural abundance' DSS 0.1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'chemical shift calculation' 'peak picking' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_relax _Saveframe_category software _Name relax _Version 4.0 loop_ _Vendor _Address _Electronic_address "d'Auvergne Gooley" . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance II' _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $assignment_LangCRD save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $assignment_LangCRD save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $assignment_LangCRD save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $assignment_LangCRD save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $assignment_LangCRD save_ save_3D_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $holo_LangCRD save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $assignment_LangCRD save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $assignment_LangCRD save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $assignment_LangCRD save_ save_2D_CON_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CON' _Sample_label $assignment_LangCRD save_ save_3D_HNHA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $apo_LangCRD save_ save_2D_1H-15N_HSQC_R1_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC R1' _Sample_label $holo_LangCRD save_ save_2D_1H-15N_HSQC_R2_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC R2' _Sample_label $holo_LangCRD save_ save_2D_1H-15N_HSQC_hNOE_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC hNOE' _Sample_label $holo_LangCRD save_ save_2D_1H-15N_HSQC_R1_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC R1' _Sample_label $holo_LangCRD save_ save_2D_1H-15N_HSQC_R2_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC R2' _Sample_label $holo_LangCRD save_ save_2D_1H-15N_HSQC_hNOE_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC hNOE' _Sample_label $holo_LangCRD save_ save_2D_1H-15N_HSQC_R1_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC R1' _Sample_label $apo_LangCRD save_ save_2D_1H-15N_HSQC_R2_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC R2' _Sample_label $apo_LangCRD save_ save_2D_1H-15N_HSQC_hNOE_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC hNOE' _Sample_label $apo_LangCRD save_ save_2D_1H-15N_HSQC_R1_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC R1' _Sample_label $apo_LangCRD save_ save_2D_1H-15N_HSQC_R2_22 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC R2' _Sample_label $apo_LangCRD save_ save_2D_1H-15N_HSQC_hNOE_23 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC hNOE' _Sample_label $apo_LangCRD save_ ####################### # Sample conditions # ####################### save_assignment_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.06 0.01 M pH 6 0.2 pH pressure 1 . atm temperature 299 1 K stop_ save_ save_holo_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.08 0.01 M pH 6 0.2 pH pressure 1 . atm temperature 299 1 K stop_ save_ save_apo_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 0.01 M pH 6 0.2 pH pressure 1 . atm temperature 299 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_DSS _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_holo_LangCRD_assigned _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D CBCA(CO)NH' '3D 1H-15N NOESY' '3D C(CO)NH' '2D CON' stop_ loop_ _Sample_label $assignment_LangCRD stop_ _Sample_conditions_label $assignment_conditions _Chem_shift_reference_set_label $DSS _Mol_system_component_name CRD _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 193 3 GLN C C 175.693 0.012 1 2 193 3 GLN CA C 55.765 0.010 1 3 193 3 GLN CB C 29.780 0.007 1 4 194 4 VAL H H 8.447 0.012 1 5 194 4 VAL HA H 4.173 0.013 1 6 194 4 VAL C C 176.126 0.071 1 7 194 4 VAL CA C 62.464 0.010 1 8 194 4 VAL CB C 32.857 0.034 1 9 194 4 VAL N N 123.294 0.152 1 10 195 5 VAL H H 8.368 0.005 1 11 195 5 VAL HA H 4.223 0.022 1 12 195 5 VAL C C 176.075 0.013 1 13 195 5 VAL CA C 62.232 0.031 1 14 195 5 VAL CB C 33.014 0.019 1 15 195 5 VAL N N 124.572 0.163 1 16 196 6 SER H H 8.492 0.004 1 17 196 6 SER HA H 4.476 0.000 1 18 196 6 SER C C 174.203 0.029 1 19 196 6 SER CA C 58.287 0.020 1 20 196 6 SER CB C 63.986 0.038 1 21 196 6 SER N N 120.090 0.124 1 22 197 7 GLN H H 8.549 0.015 1 23 197 7 GLN HA H 4.505 0.008 1 24 197 7 GLN HE21 H 7.585 0.004 1 25 197 7 GLN HE22 H 6.904 0.004 1 26 197 7 GLN C C 176.284 0.053 1 27 197 7 GLN CA C 56.397 0.041 1 28 197 7 GLN CB C 29.676 0.062 1 29 197 7 GLN CG C 33.771 0.048 1 30 197 7 GLN CD C 180.452 0.003 1 31 197 7 GLN N N 122.883 0.074 1 32 197 7 GLN NE2 N 112.367 0.014 1 33 198 8 GLY H H 8.682 0.015 1 34 198 8 GLY HA2 H 4.050 0.014 2 35 198 8 GLY HA3 H 4.311 0.013 2 36 198 8 GLY C C 174.093 0.097 1 37 198 8 GLY CA C 45.366 0.022 1 38 198 8 GLY N N 110.553 0.155 1 39 199 9 TRP H H 8.601 0.012 1 40 199 9 TRP HA H 5.258 0.004 1 41 199 9 TRP C C 176.686 0.173 1 42 199 9 TRP CA C 57.426 0.028 1 43 199 9 TRP CB C 30.056 0.061 1 44 199 9 TRP N N 121.243 0.100 1 45 200 10 LYS H H 10.296 0.005 1 46 200 10 LYS HA H 5.087 0.000 1 47 200 10 LYS C C 175.940 0.024 1 48 200 10 LYS CA C 55.438 0.019 1 49 200 10 LYS CB C 36.021 0.035 1 50 200 10 LYS N N 123.780 0.164 1 51 201 11 TYR H H 9.200 0.010 1 52 201 11 TYR HA H 5.072 0.005 1 53 201 11 TYR C C 175.242 0.027 1 54 201 11 TYR CA C 57.813 0.037 1 55 201 11 TYR CB C 40.487 0.082 1 56 201 11 TYR N N 125.086 0.053 1 57 202 12 PHE H H 8.611 0.004 1 58 202 12 PHE HA H 3.910 0.001 1 59 202 12 PHE C C 173.843 0.014 1 60 202 12 PHE CA C 58.842 0.064 1 61 202 12 PHE CB C 40.405 0.094 1 62 202 12 PHE N N 127.456 0.038 1 63 203 13 LYS H H 8.557 0.005 1 64 203 13 LYS HA H 3.323 0.011 1 65 203 13 LYS C C 175.021 0.008 1 66 203 13 LYS CA C 57.027 0.035 1 67 203 13 LYS CB C 31.806 0.000 1 68 203 13 LYS CG C 24.727 0.000 1 69 203 13 LYS CD C 29.210 0.000 1 70 203 13 LYS CE C 41.996 0.000 1 71 203 13 LYS N N 127.963 0.045 1 72 204 14 GLY H H 6.453 0.016 1 73 204 14 GLY HA2 H 3.713 0.006 1 74 204 14 GLY C C 173.037 0.009 1 75 204 14 GLY CA C 45.675 0.061 1 76 204 14 GLY N N 101.528 0.055 1 77 205 15 ASN H H 7.494 0.008 1 78 205 15 ASN HA H 5.240 0.025 1 79 205 15 ASN C C 171.014 0.017 1 80 205 15 ASN CA C 52.345 0.038 1 81 205 15 ASN CB C 44.089 0.030 1 82 205 15 ASN N N 117.885 0.030 1 83 206 16 PHE H H 9.396 0.011 1 84 206 16 PHE HA H 5.789 0.016 1 85 206 16 PHE C C 175.654 0.025 1 86 206 16 PHE CA C 56.740 0.066 1 87 206 16 PHE CB C 42.911 0.078 1 88 206 16 PHE N N 117.653 0.031 1 89 207 17 TYR H H 10.114 0.006 1 90 207 17 TYR HA H 6.022 0.022 1 91 207 17 TYR C C 175.084 0.028 1 92 207 17 TYR CA C 56.961 0.066 1 93 207 17 TYR CB C 43.425 0.060 1 94 207 17 TYR N N 119.034 0.038 1 95 208 18 TYR H H 9.093 0.006 1 96 208 18 TYR HA H 4.437 0.007 1 97 208 18 TYR C C 173.075 0.018 1 98 208 18 TYR CA C 55.955 0.063 1 99 208 18 TYR CB C 39.450 0.055 1 100 208 18 TYR N N 126.493 0.042 1 101 209 19 PHE H H 8.404 0.007 1 102 209 19 PHE HA H 4.326 0.000 1 103 209 19 PHE C C 174.738 0.010 1 104 209 19 PHE CA C 56.145 0.035 1 105 209 19 PHE CB C 38.034 0.106 1 106 209 19 PHE N N 128.331 0.044 1 107 210 20 SER H H 8.667 0.006 1 108 210 20 SER C C 172.022 0.014 1 109 210 20 SER CA C 58.918 0.047 1 110 210 20 SER CB C 64.095 0.043 1 111 210 20 SER N N 119.631 0.041 1 112 211 21 LEU H H 8.505 0.008 1 113 211 21 LEU HA H 4.518 0.007 1 114 211 21 LEU C C 177.411 0.022 1 115 211 21 LEU CA C 54.536 0.019 1 116 211 21 LEU CB C 43.331 0.054 1 117 211 21 LEU N N 116.236 0.073 1 118 212 22 ILE H H 7.138 0.006 1 119 212 22 ILE HA H 4.790 0.003 1 120 212 22 ILE C C 174.058 0.020 1 121 212 22 ILE CA C 56.453 0.008 1 122 212 22 ILE CB C 40.840 0.000 1 123 212 22 ILE N N 116.359 0.040 1 124 213 23 PRO C C 176.526 0.048 1 125 213 23 PRO CA C 61.454 0.009 1 126 213 23 PRO CB C 32.270 0.053 1 127 213 23 PRO CG C 26.553 0.000 1 128 213 23 PRO CD C 51.233 0.000 1 129 213 23 PRO N N 137.728 0.000 1 130 214 24 LYS H H 9.327 0.003 1 131 214 24 LYS HA H 4.905 0.044 1 132 214 24 LYS C C 177.384 0.007 1 133 214 24 LYS CA C 55.586 0.080 1 134 214 24 LYS CB C 41.351 0.027 1 135 214 24 LYS N N 120.489 0.039 1 136 215 25 THR H H 8.451 0.006 1 137 215 25 THR HA H 5.526 0.005 1 138 215 25 THR C C 174.386 0.030 1 139 215 25 THR CA C 61.878 0.073 1 140 215 25 THR CB C 70.976 0.024 1 141 215 25 THR N N 112.463 0.042 1 142 216 26 TRP H H 8.404 0.019 1 143 216 26 TRP C C 177.288 0.017 1 144 216 26 TRP CA C 63.436 0.025 1 145 216 26 TRP CB C 30.697 0.000 1 146 216 26 TRP N N 122.462 0.173 1 147 217 27 TYR H H 7.339 0.009 1 148 217 27 TYR C C 179.256 0.035 1 149 217 27 TYR CA C 60.686 0.055 1 150 217 27 TYR CB C 38.659 0.000 1 151 217 27 TYR N N 110.875 0.032 1 152 218 28 SER H H 7.795 0.009 1 153 218 28 SER HA H 4.275 0.000 1 154 218 28 SER C C 176.974 0.018 1 155 218 28 SER CA C 61.248 0.059 1 156 218 28 SER CB C 63.207 0.071 1 157 218 28 SER N N 115.214 0.041 1 158 219 29 ALA H H 8.823 0.004 1 159 219 29 ALA HA H 2.850 0.022 1 160 219 29 ALA C C 177.199 0.018 1 161 219 29 ALA CA C 55.030 0.032 1 162 219 29 ALA CB C 19.230 0.028 1 163 219 29 ALA N N 128.473 0.035 1 164 220 30 GLU H H 7.770 0.005 1 165 220 30 GLU C C 178.577 0.022 1 166 220 30 GLU CA C 58.264 0.017 1 167 220 30 GLU CB C 26.647 0.083 1 168 220 30 GLU N N 118.582 0.034 1 169 221 31 GLN H H 7.715 0.008 1 170 221 31 GLN HA H 3.774 0.000 1 171 221 31 GLN HE21 H 7.393 0.007 1 172 221 31 GLN C C 179.120 0.016 1 173 221 31 GLN CA C 59.065 0.018 1 174 221 31 GLN CB C 28.108 0.049 1 175 221 31 GLN CG C 34.050 0.033 1 176 221 31 GLN CD C 180.126 0.001 1 177 221 31 GLN N N 116.943 0.147 1 178 221 31 GLN NE2 N 112.764 0.121 1 179 222 32 PHE H H 8.159 0.005 1 180 222 32 PHE HA H 4.665 0.000 1 181 222 32 PHE C C 179.565 0.009 1 182 222 32 PHE CA C 61.504 0.038 1 183 222 32 PHE CB C 37.945 0.062 1 184 222 32 PHE N N 122.864 0.074 1 185 223 33 CYS H H 9.150 0.010 1 186 223 33 CYS C C 179.686 0.018 1 187 223 33 CYS CA C 56.445 0.048 1 188 223 33 CYS CB C 33.474 0.026 1 189 223 33 CYS N N 120.565 0.034 1 190 224 34 VAL H H 9.454 0.004 1 191 224 34 VAL HA H 3.947 0.026 1 192 224 34 VAL C C 179.940 0.014 1 193 224 34 VAL CA C 67.073 0.008 1 194 224 34 VAL CB C 31.795 0.113 1 195 224 34 VAL N N 128.357 0.040 1 196 225 35 SER H H 8.065 0.015 1 197 225 35 SER HA H 4.383 0.005 1 198 225 35 SER C C 174.309 0.010 1 199 225 35 SER CA C 61.308 0.073 1 200 225 35 SER CB C 62.965 0.108 1 201 225 35 SER N N 119.105 0.081 1 202 226 36 ARG H H 7.443 0.016 1 203 226 36 ARG C C 174.924 0.012 1 204 226 36 ARG CA C 54.315 0.058 1 205 226 36 ARG CB C 28.993 0.024 1 206 226 36 ARG N N 121.601 0.116 1 207 227 37 ASN H H 8.107 0.006 1 208 227 37 ASN HA H 4.457 0.002 1 209 227 37 ASN HD21 H 6.858 0.001 1 210 227 37 ASN HD22 H 7.394 0.012 1 211 227 37 ASN C C 173.412 0.027 1 212 227 37 ASN CA C 54.220 0.041 1 213 227 37 ASN CB C 36.765 0.018 1 214 227 37 ASN CG C 178.465 0.001 1 215 227 37 ASN N N 115.416 0.121 1 216 227 37 ASN ND2 N 111.749 0.164 1 217 228 38 SER H H 7.829 0.005 1 218 228 38 SER HA H 4.948 0.007 1 219 228 38 SER C C 171.455 0.003 1 220 228 38 SER CA C 57.279 0.019 1 221 228 38 SER CB C 67.370 0.054 1 222 228 38 SER N N 111.442 0.036 1 223 229 39 HIS H H 7.941 0.007 1 224 229 39 HIS HA H 5.162 0.000 1 225 229 39 HIS C C 174.914 0.006 1 226 229 39 HIS CA C 55.174 0.031 1 227 229 39 HIS CB C 35.715 0.036 1 228 229 39 HIS N N 112.610 0.031 1 229 230 40 LEU H H 10.336 0.005 1 230 230 40 LEU C C 180.838 0.043 1 231 230 40 LEU CA C 56.290 0.035 1 232 230 40 LEU CB C 43.355 0.072 1 233 230 40 LEU N N 125.504 0.057 1 234 231 41 THR H H 8.497 0.005 1 235 231 41 THR C C 173.533 0.010 1 236 231 41 THR CA C 64.276 0.010 1 237 231 41 THR CB C 69.934 0.081 1 238 231 41 THR N N 116.554 0.037 1 239 232 42 SER H H 6.722 0.021 1 240 232 42 SER CA C 56.317 0.034 1 241 232 42 SER CB C 64.500 0.000 1 242 232 42 SER N N 118.084 0.037 1 243 233 43 VAL C C 177.003 0.013 1 244 233 43 VAL CA C 62.778 0.005 1 245 233 43 VAL CB C 33.754 0.008 1 246 233 43 VAL CG1 C 20.697 0.000 1 247 234 44 THR H H 9.700 0.005 1 248 234 44 THR HA H 4.730 0.009 1 249 234 44 THR C C 174.442 0.014 1 250 234 44 THR CA C 61.586 0.039 1 251 234 44 THR CB C 70.860 0.142 1 252 234 44 THR N N 115.000 0.044 1 253 235 45 SER H H 7.734 0.005 1 254 235 45 SER HA H 4.907 0.030 1 255 235 45 SER C C 173.988 0.018 1 256 235 45 SER CA C 57.595 0.022 1 257 235 45 SER CB C 66.222 0.054 1 258 235 45 SER N N 112.789 0.028 1 259 236 46 GLU H H 9.709 0.009 1 260 236 46 GLU HA H 4.299 0.001 1 261 236 46 GLU C C 177.858 0.011 1 262 236 46 GLU CA C 60.275 0.012 1 263 236 46 GLU CB C 29.356 0.114 1 264 236 46 GLU N N 122.123 0.061 1 265 237 47 SER H H 8.535 0.005 1 266 237 47 SER C C 176.830 0.017 1 267 237 47 SER CA C 61.607 0.078 1 268 237 47 SER CB C 62.723 0.062 1 269 237 47 SER N N 113.801 0.047 1 270 238 48 GLU H H 8.160 0.005 1 271 238 48 GLU HA H 4.121 0.006 1 272 238 48 GLU C C 176.623 0.014 1 273 238 48 GLU CA C 60.019 0.050 1 274 238 48 GLU CB C 30.601 0.044 1 275 238 48 GLU N N 124.803 0.058 1 276 239 49 GLN H H 7.891 0.005 1 277 239 49 GLN HA H 4.351 0.022 1 278 239 49 GLN C C 177.622 0.008 1 279 239 49 GLN CA C 59.158 0.054 1 280 239 49 GLN CB C 27.195 0.106 1 281 239 49 GLN N N 120.392 0.034 1 282 240 50 GLU H H 8.457 0.010 1 283 240 50 GLU C C 176.752 0.020 1 284 240 50 GLU CA C 58.291 0.021 1 285 240 50 GLU CB C 29.907 0.040 1 286 240 50 GLU N N 118.210 0.101 1 287 241 51 PHE H H 7.555 0.006 1 288 241 51 PHE HA H 3.707 0.006 1 289 241 51 PHE C C 178.523 0.013 1 290 241 51 PHE CA C 60.739 0.044 1 291 241 51 PHE CB C 38.456 0.028 1 292 241 51 PHE N N 119.173 0.036 1 293 242 52 LEU H H 8.226 0.012 1 294 242 52 LEU HA H 3.573 0.023 1 295 242 52 LEU C C 178.732 0.031 1 296 242 52 LEU CA C 58.498 0.061 1 297 242 52 LEU CB C 41.883 0.012 1 298 242 52 LEU N N 119.825 0.207 1 299 243 53 TYR H H 8.929 0.004 1 300 243 53 TYR HA H 4.436 0.004 1 301 243 53 TYR C C 179.453 0.010 1 302 243 53 TYR CA C 60.487 0.072 1 303 243 53 TYR CB C 35.774 0.063 1 304 243 53 TYR N N 118.384 0.039 1 305 244 54 LYS H H 7.898 0.005 1 306 244 54 LYS HA H 3.736 0.008 1 307 244 54 LYS C C 180.035 0.015 1 308 244 54 LYS CA C 59.555 0.034 1 309 244 54 LYS CB C 31.746 0.040 1 310 244 54 LYS N N 124.834 0.030 1 311 245 55 THR H H 7.458 0.007 1 312 245 55 THR HA H 3.349 0.007 1 313 245 55 THR C C 175.535 0.020 1 314 245 55 THR CA C 65.722 0.046 1 315 245 55 THR CB C 67.258 0.051 1 316 245 55 THR N N 117.408 0.065 1 317 246 56 ALA H H 8.167 0.010 1 318 246 56 ALA HA H 3.943 0.003 1 319 246 56 ALA C C 180.439 0.015 1 320 246 56 ALA CA C 54.543 0.041 1 321 246 56 ALA CB C 19.298 0.071 1 322 246 56 ALA N N 123.634 0.089 1 323 247 57 GLY H H 7.159 0.006 1 324 247 57 GLY HA2 H 3.944 0.004 1 325 247 57 GLY C C 175.528 0.012 1 326 247 57 GLY CA C 47.694 0.051 1 327 247 57 GLY N N 101.846 0.032 1 328 248 58 GLY H H 9.223 0.004 1 329 248 58 GLY HA2 H 4.291 0.004 2 330 248 58 GLY HA3 H 3.522 0.000 2 331 248 58 GLY C C 174.623 0.014 1 332 248 58 GLY CA C 44.991 0.047 1 333 248 58 GLY N N 107.194 0.040 1 334 249 59 LEU H H 7.432 0.005 1 335 249 59 LEU HA H 4.509 0.000 1 336 249 59 LEU C C 175.552 0.003 1 337 249 59 LEU CA C 54.126 0.030 1 338 249 59 LEU CB C 42.295 0.010 1 339 249 59 LEU N N 122.068 0.076 1 340 250 60 ILE H H 7.730 0.006 1 341 250 60 ILE HA H 4.565 0.023 1 342 250 60 ILE C C 176.029 0.013 1 343 250 60 ILE CA C 61.204 0.039 1 344 250 60 ILE CB C 38.130 0.064 1 345 250 60 ILE N N 120.491 0.044 1 346 251 61 TYR H H 7.882 0.009 1 347 251 61 TYR HA H 4.942 0.023 1 348 251 61 TYR C C 177.145 0.008 1 349 251 61 TYR CA C 55.181 0.057 1 350 251 61 TYR CB C 43.140 0.066 1 351 251 61 TYR N N 121.531 0.109 1 352 252 62 TRP H H 10.411 0.005 1 353 252 62 TRP C C 176.475 0.024 1 354 252 62 TRP CA C 58.790 0.034 1 355 252 62 TRP CB C 32.816 0.022 1 356 252 62 TRP N N 122.175 0.148 1 357 253 63 ILE H H 8.549 0.008 1 358 253 63 ILE HA H 5.121 0.016 1 359 253 63 ILE C C 176.261 0.004 1 360 253 63 ILE CA C 60.057 0.014 1 361 253 63 ILE CB C 40.827 0.099 1 362 253 63 ILE N N 111.708 0.058 1 363 254 64 GLY H H 9.854 0.015 1 364 254 64 GLY C C 173.377 0.002 1 365 254 64 GLY CA C 49.592 0.043 1 366 254 64 GLY N N 109.324 0.038 1 367 255 65 LEU H H 7.182 0.006 1 368 255 65 LEU C C 175.369 0.008 1 369 255 65 LEU CA C 53.967 0.052 1 370 255 65 LEU CB C 45.969 0.021 1 371 255 65 LEU N N 125.755 0.034 1 372 256 66 THR H H 8.886 0.006 1 373 256 66 THR HA H 5.119 0.005 1 374 256 66 THR C C 171.427 0.000 1 375 256 66 THR CA C 59.282 0.042 1 376 256 66 THR CB C 70.032 0.000 1 377 256 66 THR N N 118.490 0.051 1 378 257 67 LYS H H 7.745 0.004 1 379 257 67 LYS C C 175.498 0.000 1 380 257 67 LYS CA C 55.126 0.059 1 381 257 67 LYS CB C 33.260 0.000 1 382 257 67 LYS N N 129.000 0.024 1 383 258 68 ALA H H 8.176 0.009 1 384 258 68 ALA HA H 4.204 0.000 1 385 258 68 ALA C C 177.291 0.015 1 386 258 68 ALA CA C 51.996 0.040 1 387 258 68 ALA CB C 19.357 0.038 1 388 258 68 ALA N N 127.588 0.076 1 389 259 69 GLY H H 8.006 0.004 1 390 259 69 GLY HA2 H 3.810 0.013 2 391 259 69 GLY HA3 H 4.010 0.000 2 392 259 69 GLY C C 174.302 0.013 1 393 259 69 GLY CA C 44.822 0.016 1 394 259 69 GLY N N 107.854 0.053 1 395 260 70 MET H H 8.550 0.003 1 396 260 70 MET HA H 4.172 0.000 1 397 260 70 MET C C 177.592 0.014 1 398 260 70 MET CA C 57.320 0.038 1 399 260 70 MET CB C 32.461 0.062 1 400 260 70 MET N N 118.942 0.050 1 401 261 71 GLU H H 8.587 0.003 1 402 261 71 GLU HA H 4.309 0.019 1 403 261 71 GLU C C 176.924 0.021 1 404 261 71 GLU CA C 56.222 0.014 1 405 261 71 GLU CB C 29.569 0.033 1 406 261 71 GLU CG C 36.547 0.018 1 407 261 71 GLU N N 117.137 0.028 1 408 262 72 GLY H H 7.595 0.005 1 409 262 72 GLY HA2 H 3.811 0.001 1 410 262 72 GLY C C 172.936 0.007 1 411 262 72 GLY CA C 45.366 0.042 1 412 262 72 GLY N N 107.797 0.084 1 413 263 73 ASP H H 7.976 0.006 1 414 263 73 ASP C C 176.161 0.014 1 415 263 73 ASP CA C 53.074 0.068 1 416 263 73 ASP CB C 42.773 0.000 1 417 263 73 ASP N N 119.055 0.048 1 418 264 74 TRP H H 8.069 0.016 1 419 264 74 TRP HA H 4.142 0.004 1 420 264 74 TRP C C 174.536 0.007 1 421 264 74 TRP CA C 58.238 0.047 1 422 264 74 TRP CB C 29.531 0.052 1 423 264 74 TRP N N 121.727 0.138 1 424 265 75 SER H H 8.697 0.008 1 425 265 75 SER HA H 4.492 0.022 1 426 265 75 SER C C 171.344 0.019 1 427 265 75 SER CA C 57.101 0.019 1 428 265 75 SER CB C 66.676 0.077 1 429 265 75 SER N N 114.583 0.052 1 430 266 76 TRP H H 8.982 0.005 1 431 266 76 TRP HA H 5.911 0.007 1 432 266 76 TRP HE1 H 10.808 0.002 1 433 266 76 TRP C C 180.155 0.035 1 434 266 76 TRP CA C 54.256 0.050 1 435 266 76 TRP CB C 31.729 0.037 1 436 266 76 TRP N N 118.274 0.048 1 437 266 76 TRP NE1 N 129.949 0.034 1 438 267 77 VAL H H 9.436 0.006 1 439 267 77 VAL C C 174.640 0.021 1 440 267 77 VAL CA C 64.093 0.026 1 441 267 77 VAL CB C 32.574 0.073 1 442 267 77 VAL N N 125.787 0.034 1 443 268 78 ASP H H 8.163 0.010 1 444 268 78 ASP HA H 3.735 0.019 1 445 268 78 ASP C C 176.105 0.002 1 446 268 78 ASP CA C 52.707 0.052 1 447 268 78 ASP CB C 40.233 0.051 1 448 268 78 ASP N N 118.811 0.084 1 449 269 79 ASP H H 8.273 0.005 1 450 269 79 ASP HA H 4.507 0.001 1 451 269 79 ASP C C 176.217 0.003 1 452 269 79 ASP CA C 56.618 0.086 1 453 269 79 ASP CB C 39.154 0.060 1 454 269 79 ASP N N 112.681 0.089 1 455 270 80 THR H H 8.358 0.009 1 456 270 80 THR C C 172.919 0.006 1 457 270 80 THR CA C 63.269 0.081 1 458 270 80 THR CB C 69.390 0.000 1 459 270 80 THR N N 121.900 0.185 1 460 271 81 PRO C C 176.614 0.072 1 461 271 81 PRO CA C 63.902 0.029 1 462 271 81 PRO CB C 31.865 0.021 1 463 271 81 PRO CG C 28.291 0.000 1 464 271 81 PRO CD C 51.311 0.000 1 465 271 81 PRO N N 142.133 0.000 1 466 272 82 PHE H H 9.242 0.003 1 467 272 82 PHE HA H 4.832 0.018 1 468 272 82 PHE C C 175.014 0.016 1 469 272 82 PHE CA C 58.912 0.007 1 470 272 82 PHE CB C 40.740 0.061 1 471 272 82 PHE N N 127.033 0.034 1 472 273 83 ASN H H 8.905 0.004 1 473 273 83 ASN HA H 4.910 0.018 1 474 273 83 ASN HD21 H 7.936 0.003 1 475 273 83 ASN HD22 H 7.163 0.006 1 476 273 83 ASN C C 175.577 0.004 1 477 273 83 ASN CA C 51.772 0.061 1 478 273 83 ASN CB C 38.753 0.052 1 479 273 83 ASN CG C 177.537 0.003 1 480 273 83 ASN N N 128.829 0.037 1 481 273 83 ASN ND2 N 113.997 0.088 1 482 274 84 LYS H H 9.055 0.006 1 483 274 84 LYS C C 178.399 0.011 1 484 274 84 LYS CA C 60.181 0.023 1 485 274 84 LYS CB C 33.132 0.025 1 486 274 84 LYS N N 127.854 0.045 1 487 275 85 VAL H H 8.110 0.005 1 488 275 85 VAL HA H 3.852 0.009 1 489 275 85 VAL C C 178.777 0.033 1 490 275 85 VAL CA C 65.994 0.051 1 491 275 85 VAL CB C 32.003 0.049 1 492 275 85 VAL N N 119.950 0.118 1 493 276 86 GLN H H 7.718 0.007 1 494 276 86 GLN HA H 3.912 0.004 1 495 276 86 GLN HE21 H 7.647 0.002 1 496 276 86 GLN HE22 H 6.795 0.001 1 497 276 86 GLN C C 177.615 0.023 1 498 276 86 GLN CA C 57.934 0.028 1 499 276 86 GLN CB C 30.078 0.028 1 500 276 86 GLN CG C 34.493 0.035 1 501 276 86 GLN CD C 179.993 0.002 1 502 276 86 GLN N N 119.176 0.044 1 503 276 86 GLN NE2 N 111.084 0.155 1 504 277 87 SER H H 7.702 0.004 1 505 277 87 SER HA H 3.887 0.000 1 506 277 87 SER C C 174.524 0.007 1 507 277 87 SER CA C 60.707 0.042 1 508 277 87 SER CB C 63.689 0.098 1 509 277 87 SER N N 110.171 0.031 1 510 278 88 ALA H H 7.190 0.008 1 511 278 88 ALA HA H 4.401 0.002 1 512 278 88 ALA C C 179.692 0.012 1 513 278 88 ALA CA C 55.299 0.054 1 514 278 88 ALA CB C 18.649 0.007 1 515 278 88 ALA N N 122.444 0.035 1 516 279 89 ARG H H 7.171 0.009 1 517 279 89 ARG HA H 4.234 0.013 1 518 279 89 ARG C C 175.428 0.013 1 519 279 89 ARG CA C 56.512 0.026 1 520 279 89 ARG CB C 30.005 0.034 1 521 279 89 ARG CG C 26.351 0.000 1 522 279 89 ARG CD C 43.499 0.000 1 523 279 89 ARG N N 113.037 0.045 1 524 280 90 PHE H H 7.244 0.008 1 525 280 90 PHE HA H 5.169 0.001 1 526 280 90 PHE C C 175.952 0.000 1 527 280 90 PHE CA C 53.925 0.070 1 528 280 90 PHE CB C 36.357 0.038 1 529 280 90 PHE N N 116.002 0.038 1 530 281 91 TRP H H 6.612 0.014 1 531 281 91 TRP HA H 4.650 0.016 1 532 281 91 TRP C C 177.073 0.004 1 533 281 91 TRP CA C 57.321 0.023 1 534 281 91 TRP CB C 31.078 0.000 1 535 281 91 TRP N N 119.020 0.121 1 536 282 92 ILE H H 9.061 0.006 1 537 282 92 ILE CA C 61.465 0.075 1 538 282 92 ILE CB C 40.083 0.000 1 539 282 92 ILE N N 126.211 0.065 1 540 283 93 PRO C C 177.647 0.005 1 541 283 93 PRO CA C 64.820 0.019 1 542 283 93 PRO CB C 31.312 0.043 1 543 283 93 PRO CG C 28.098 0.000 1 544 283 93 PRO CD C 51.138 0.000 1 545 284 94 GLY H H 8.786 0.005 1 546 284 94 GLY HA2 H 4.436 0.003 2 547 284 94 GLY HA3 H 3.590 0.008 2 548 284 94 GLY C C 173.937 0.018 1 549 284 94 GLY CA C 45.045 0.014 1 550 284 94 GLY N N 114.873 0.042 1 551 285 95 GLU H H 8.857 0.004 1 552 285 95 GLU HA H 4.735 0.007 1 553 285 95 GLU CA C 52.650 0.000 1 554 285 95 GLU CB C 29.384 0.000 1 555 285 95 GLU N N 120.448 0.042 1 556 288 98 ASN CA C 58.305 0.033 1 557 289 99 ALA H H 8.432 0.008 1 558 289 99 ALA C C 178.237 0.000 1 559 289 99 ALA CA C 52.824 0.065 1 560 289 99 ALA CB C 19.200 0.099 1 561 289 99 ALA N N 125.746 0.048 1 562 290 100 GLY H H 8.412 0.004 1 563 290 100 GLY HA2 H 3.990 0.007 1 564 290 100 GLY C C 176.790 0.005 1 565 290 100 GLY CA C 45.702 0.023 1 566 290 100 GLY N N 107.473 0.042 1 567 291 101 ASN H H 8.749 0.007 1 568 291 101 ASN HA H 4.610 0.000 1 569 291 101 ASN C C 175.151 0.019 1 570 291 101 ASN CA C 53.177 0.060 1 571 291 101 ASN CB C 38.988 0.077 1 572 291 101 ASN N N 119.600 0.047 1 573 292 102 ASN H H 8.538 0.006 1 574 292 102 ASN CA C 52.954 0.028 1 575 292 102 ASN CB C 38.876 0.000 1 576 292 102 ASN N N 120.754 0.057 1 577 296 106 GLY H H 7.597 0.010 1 578 296 106 GLY C C 171.469 0.000 1 579 296 106 GLY CA C 44.492 0.040 1 580 296 106 GLY N N 107.775 0.087 1 581 297 107 ASN H H 9.289 0.012 1 582 297 107 ASN CA C 50.856 0.013 1 583 297 107 ASN N N 116.561 0.047 1 584 298 108 ILE C C 173.666 0.013 1 585 298 108 ILE CA C 61.875 0.016 1 586 298 108 ILE CB C 40.224 0.025 1 587 298 108 ILE CG2 C 16.665 0.000 1 588 298 108 ILE CD1 C 14.865 0.000 1 589 299 109 LYS H H 8.614 0.006 1 590 299 109 LYS HA H 4.570 0.000 1 591 299 109 LYS C C 175.815 0.002 1 592 299 109 LYS CA C 56.458 0.035 1 593 299 109 LYS CB C 35.816 0.025 1 594 299 109 LYS N N 124.030 0.067 1 595 300 110 ALA H H 7.815 0.005 1 596 300 110 ALA HA H 4.868 0.000 1 597 300 110 ALA C C 175.606 0.015 1 598 300 110 ALA CA C 49.844 0.041 1 599 300 110 ALA CB C 20.371 0.000 1 600 300 110 ALA N N 123.735 0.040 1 601 301 111 PRO C C 174.270 0.015 1 602 301 111 PRO CA C 61.207 0.059 1 603 301 111 PRO CB C 27.725 0.003 1 604 301 111 PRO CD C 49.636 0.000 1 605 301 111 PRO N N 132.764 0.000 1 606 302 112 SER H H 7.734 0.005 1 607 302 112 SER HA H 3.570 0.006 1 608 302 112 SER C C 170.748 0.011 1 609 302 112 SER CA C 55.469 0.034 1 610 302 112 SER CB C 64.106 0.017 1 611 302 112 SER N N 118.763 0.070 1 612 303 113 LEU H H 7.898 0.005 1 613 303 113 LEU HA H 4.560 0.000 1 614 303 113 LEU C C 179.016 0.021 1 615 303 113 LEU CA C 58.418 0.034 1 616 303 113 LEU CB C 42.384 0.095 1 617 303 113 LEU CG C 27.206 0.000 1 618 303 113 LEU CD1 C 25.347 0.000 1 619 303 113 LEU N N 119.453 0.028 1 620 304 114 GLN H H 7.323 0.004 1 621 304 114 GLN HA H 3.916 0.016 1 622 304 114 GLN HE21 H 6.896 0.019 1 623 304 114 GLN HE22 H 7.954 0.001 1 624 304 114 GLN C C 173.144 0.003 1 625 304 114 GLN CA C 55.184 0.084 1 626 304 114 GLN CB C 27.542 0.094 1 627 304 114 GLN CG C 34.517 0.036 1 628 304 114 GLN CD C 175.002 0.006 1 629 304 114 GLN N N 114.590 0.036 1 630 304 114 GLN NE2 N 113.243 0.100 1 631 305 115 ALA H H 6.890 0.006 1 632 305 115 ALA HA H 4.732 0.004 1 633 305 115 ALA C C 179.975 0.050 1 634 305 115 ALA CA C 53.615 0.031 1 635 305 115 ALA CB C 24.303 0.044 1 636 305 115 ALA N N 123.937 0.037 1 637 306 116 TRP H H 9.078 0.009 1 638 306 116 TRP HA H 5.916 0.008 1 639 306 116 TRP C C 176.294 0.000 1 640 306 116 TRP CA C 55.401 0.048 1 641 306 116 TRP CB C 31.471 0.000 1 642 306 116 TRP N N 117.589 0.065 1 643 310 120 PRO C C 176.286 0.017 1 644 310 120 PRO CA C 63.646 0.048 1 645 310 120 PRO CB C 32.060 0.004 1 646 310 120 PRO CG C 27.414 0.000 1 647 310 120 PRO CD C 50.930 0.000 1 648 311 121 CYS H H 8.166 0.003 1 649 311 121 CYS C C 173.804 0.000 1 650 311 121 CYS CA C 57.517 0.024 1 651 311 121 CYS CB C 46.005 0.000 1 652 311 121 CYS N N 126.287 0.034 1 653 312 122 ASP H H 8.646 0.005 1 654 312 122 ASP HA H 4.807 0.005 1 655 312 122 ASP C C 176.748 0.015 1 656 312 122 ASP CA C 53.903 0.061 1 657 312 122 ASP CB C 40.066 0.055 1 658 312 122 ASP N N 114.294 0.068 1 659 313 123 LYS H H 8.017 0.013 1 660 313 123 LYS HA H 4.363 0.016 1 661 313 123 LYS C C 175.428 0.023 1 662 313 123 LYS CB C 32.632 0.040 1 663 313 123 LYS N N 120.254 0.100 1 664 314 124 THR H H 7.603 0.004 1 665 314 124 THR HA H 4.555 0.000 1 666 314 124 THR C C 174.004 0.014 1 667 314 124 THR CA C 58.380 0.012 1 668 314 124 THR CB C 69.626 0.074 1 669 314 124 THR CG2 C 21.954 0.000 1 670 314 124 THR N N 108.715 0.064 1 671 315 125 PHE H H 8.356 0.008 1 672 315 125 PHE HA H 5.077 0.003 1 673 315 125 PHE C C 176.503 0.025 1 674 315 125 PHE CA C 55.658 0.083 1 675 315 125 PHE CB C 43.472 0.154 1 676 315 125 PHE N N 123.276 0.116 1 677 316 126 LEU H H 7.676 0.005 1 678 316 126 LEU C C 173.948 0.018 1 679 316 126 LEU CA C 56.253 0.023 1 680 316 126 LEU CB C 41.287 0.011 1 681 316 126 LEU N N 118.420 0.081 1 682 317 127 PHE H H 8.273 0.006 1 683 317 127 PHE HA H 5.873 0.005 1 684 317 127 PHE C C 172.627 0.015 1 685 317 127 PHE CA C 56.501 0.048 1 686 317 127 PHE CB C 43.416 0.080 1 687 317 127 PHE N N 113.047 0.042 1 688 318 128 ILE H H 7.528 0.010 1 689 318 128 ILE HA H 5.649 0.003 1 690 318 128 ILE C C 177.256 0.013 1 691 318 128 ILE CA C 59.284 0.093 1 692 318 128 ILE CB C 41.639 0.002 1 693 318 128 ILE CG2 C 17.515 0.000 1 694 318 128 ILE CD1 C 15.156 0.000 1 695 318 128 ILE N N 118.601 0.038 1 696 319 129 CYS H H 9.093 0.003 1 697 319 129 CYS HA H 5.719 0.008 1 698 319 129 CYS C C 174.417 0.014 1 699 319 129 CYS CA C 52.019 0.049 1 700 319 129 CYS CB C 40.522 0.022 1 701 319 129 CYS N N 124.166 0.058 1 702 320 130 LYS H H 9.684 0.003 1 703 320 130 LYS HA H 5.633 0.008 1 704 320 130 LYS C C 175.489 0.021 1 705 320 130 LYS CA C 55.544 0.059 1 706 320 130 LYS CB C 36.480 0.089 1 707 320 130 LYS N N 123.742 0.027 1 708 321 131 ARG H H 9.523 0.005 1 709 321 131 ARG HA H 5.172 0.015 1 710 321 131 ARG C C 172.019 0.023 1 711 321 131 ARG CA C 53.151 0.015 1 712 321 131 ARG CB C 33.288 0.000 1 713 321 131 ARG N N 126.806 0.065 1 714 322 132 PRO C C 177.024 0.002 1 715 322 132 PRO CA C 63.062 0.011 1 716 322 132 PRO CB C 32.458 0.000 1 717 322 132 PRO CG C 27.638 0.073 1 718 322 132 PRO CD C 51.154 0.000 1 719 322 132 PRO N N 136.351 0.000 1 720 323 133 TYR H H 8.044 0.008 1 721 323 133 TYR HA H 4.715 0.007 1 722 323 133 TYR C C 174.265 0.013 1 723 323 133 TYR CA C 57.805 0.027 1 724 323 133 TYR CB C 38.986 0.000 1 725 323 133 TYR N N 120.740 0.061 1 726 324 134 VAL H H 7.921 0.011 1 727 324 134 VAL HA H 4.226 0.004 1 728 324 134 VAL C C 173.382 0.019 1 729 324 134 VAL CA C 58.939 0.010 1 730 324 134 VAL CB C 33.462 0.000 1 731 324 134 VAL N N 129.317 0.058 1 732 325 135 PRO C C 176.665 0.013 1 733 325 135 PRO CA C 63.140 0.095 1 734 325 135 PRO CB C 32.003 0.039 1 735 325 135 PRO CG C 27.155 0.000 1 736 325 135 PRO CD C 50.969 0.000 1 737 325 135 PRO N N 137.948 0.000 1 738 326 136 SER H H 8.141 0.008 1 739 326 136 SER HA H 4.384 0.000 1 740 326 136 SER C C 174.255 0.014 1 741 326 136 SER CA C 58.520 0.038 1 742 326 136 SER CB C 63.763 0.064 1 743 326 136 SER N N 114.613 0.068 1 744 327 137 GLU H H 8.182 0.004 1 745 327 137 GLU C C 174.587 0.020 1 746 327 137 GLU CA C 54.438 0.008 1 747 327 137 GLU CB C 29.839 0.000 1 748 327 137 GLU N N 123.160 0.038 1 749 328 138 PRO C C 177.765 0.018 1 750 328 138 PRO CA C 64.008 0.013 1 751 328 138 PRO CB C 31.943 0.027 1 752 328 138 PRO CG C 27.583 0.000 1 753 328 138 PRO CD C 50.878 0.000 1 754 328 138 PRO N N 138.220 0.000 1 755 329 139 GLY H H 8.792 0.006 1 756 329 139 GLY HA2 H 4.175 0.000 2 757 329 139 GLY HA3 H 3.969 0.009 2 758 329 139 GLY C C 175.028 0.008 1 759 329 139 GLY CA C 45.534 0.020 1 760 329 139 GLY N N 110.734 0.024 1 761 330 140 SER H H 8.172 0.005 1 762 330 140 SER HA H 4.483 0.001 1 763 330 140 SER C C 175.051 0.020 1 764 330 140 SER CA C 59.041 0.056 1 765 330 140 SER CB C 63.997 0.021 1 766 330 140 SER N N 115.873 0.163 1 767 331 141 GLU H H 8.910 0.003 1 768 331 141 GLU C C 176.538 0.005 1 769 331 141 GLU CA C 57.623 0.063 1 770 331 141 GLU CB C 29.692 0.036 1 771 331 141 GLU N N 122.470 0.067 1 772 332 142 ASN H H 8.341 0.009 1 773 332 142 ASN HD21 H 6.934 0.006 1 774 332 142 ASN HD22 H 7.585 0.006 1 775 332 142 ASN C C 175.351 0.015 1 776 332 142 ASN CA C 53.582 0.056 1 777 332 142 ASN CB C 38.799 0.056 1 778 332 142 ASN CG C 176.966 0.000 1 779 332 142 ASN N N 118.480 0.055 1 780 332 142 ASN ND2 N 112.759 0.033 1 781 333 143 LEU H H 7.969 0.011 1 782 333 143 LEU C C 177.174 0.011 1 783 333 143 LEU CA C 55.690 0.052 1 784 333 143 LEU CB C 42.216 0.033 1 785 333 143 LEU N N 121.631 0.067 1 786 334 144 TYR H H 7.983 0.008 1 787 334 144 TYR C C 175.693 0.004 1 788 334 144 TYR CA C 58.166 0.046 1 789 334 144 TYR CB C 38.670 0.010 1 790 334 144 TYR N N 119.144 0.058 1 791 335 145 PHE H H 7.935 0.015 1 792 335 145 PHE C C 175.601 0.045 1 793 335 145 PHE CA C 57.816 0.052 1 794 335 145 PHE CB C 39.497 0.021 1 795 335 145 PHE N N 120.583 0.228 1 796 336 146 GLN H H 8.243 0.005 1 797 336 146 GLN C C 176.280 0.027 1 798 336 146 GLN CA C 56.231 0.026 1 799 336 146 GLN CB C 29.309 0.017 1 800 336 146 GLN N N 121.596 0.059 1 801 337 147 GLY H H 8.052 0.006 1 802 337 147 GLY HA2 H 4.000 0.019 1 803 337 147 GLY C C 174.300 0.018 1 804 337 147 GLY CA C 45.532 0.014 1 805 337 147 GLY N N 109.372 0.101 1 806 338 148 SER H H 8.201 0.006 1 807 338 148 SER C C 174.671 0.023 1 808 338 148 SER CA C 58.512 0.051 1 809 338 148 SER CB C 64.041 0.002 1 810 338 148 SER N N 115.577 0.057 1 811 339 149 ALA H H 8.346 0.006 1 812 339 149 ALA C C 177.463 0.011 1 813 339 149 ALA CA C 53.039 0.020 1 814 339 149 ALA CB C 18.975 0.027 1 815 339 149 ALA N N 125.208 0.041 1 816 340 150 TRP H H 7.900 0.004 1 817 340 150 TRP C C 176.168 0.070 1 818 340 150 TRP CA C 57.151 0.026 1 819 340 150 TRP CB C 29.651 0.034 1 820 340 150 TRP N N 118.735 0.044 1 821 341 151 SER H H 7.892 0.004 1 822 341 151 SER C C 173.503 0.046 1 823 341 151 SER CA C 58.160 0.060 1 824 341 151 SER CB C 64.003 0.023 1 825 341 151 SER N N 116.589 0.114 1 826 342 152 HIS H H 8.164 0.010 1 827 342 152 HIS C C 172.798 0.007 1 828 342 152 HIS CA C 53.959 0.013 1 829 342 152 HIS CB C 29.465 0.000 1 830 342 152 HIS N N 121.097 0.113 1 831 343 153 PRO C C 176.814 0.021 1 832 343 153 PRO CA C 63.435 0.016 1 833 343 153 PRO CB C 32.147 0.008 1 834 343 153 PRO CG C 27.450 0.000 1 835 343 153 PRO CD C 50.852 0.000 1 836 343 153 PRO N N 137.894 0.000 1 837 344 154 GLN H H 8.641 0.008 1 838 344 154 GLN HE21 H 7.488 0.001 1 839 344 154 GLN C C 175.649 0.013 1 840 344 154 GLN CA C 56.098 0.046 1 841 344 154 GLN CB C 29.507 0.010 1 842 344 154 GLN CG C 33.763 0.010 1 843 344 154 GLN N N 120.670 0.079 1 844 344 154 GLN NE2 N 112.377 0.051 1 845 345 155 PHE H H 8.210 0.011 1 846 345 155 PHE HA H 4.748 0.000 1 847 345 155 PHE C C 175.522 0.011 1 848 345 155 PHE CA C 57.426 0.015 1 849 345 155 PHE CB C 39.734 0.026 1 850 345 155 PHE N N 120.298 0.171 1 851 346 156 GLU H H 8.361 0.004 1 852 346 156 GLU C C 175.210 0.027 1 853 346 156 GLU CA C 56.630 0.026 1 854 346 156 GLU CB C 30.694 0.015 1 855 346 156 GLU N N 122.645 0.166 1 856 347 157 LYS H H 7.964 0.015 1 857 347 157 LYS C C 171.829 0.000 1 858 347 157 LYS CA C 57.820 0.003 1 859 347 157 LYS CB C 33.840 0.000 1 860 347 157 LYS N N 127.129 0.056 1 stop_ save_ ######################## # Coupling constants # ######################## save_holo_LangCRD_3Jc _Saveframe_category coupling_constants _Details . loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '3D HNHA' stop_ _Sample_conditions_label $holo_conditions _Spectrometer_frequency_1H 600 _Mol_system_component_name CRD _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 4 VAL HN 4 VAL HA 7.98584 . . 0.03172 2 3JHNHA 5 VAL HN 5 VAL HA 7.97119 . . 0.03164 3 3JHNHA 6 SER HN 6 SER HA 7.41385 . . 0.11733 4 3JHNHA 7 GLN HN 7 GLN HA 6.57315 . . 0.29143 5 3JHNHA 9 TRP HN 9 TRP HA 7.06219 . . 0.18511 6 3JHNHA 10 LYS HN 10 LYS HA 9.19828 . . 0.38021 7 3JHNHA 11 TYR HN 11 TYR HA 6.63825 . . 0.3299 8 3JHNHA 12 PHE HN 12 PHE HA 5.78061 . . 0.41441 9 3JHNHA 13 LYS HN 13 LYS HA 5.23047 . . 0.59732 10 3JHNHA 15 ASN HN 15 ASN HA 8.39696 . . 0.14472 11 3JHNHA 17 TYR HN 17 TYR HA 8.36226 . . 0.65733 12 3JHNHA 18 TYR HN 18 TYR HA 7.98124 . . 0.50967 13 3JHNHA 19 PHE HN 19 PHE HA 8.88991 . . 0.49159 14 3JHNHA 21 LEU HN 21 LEU HA 7.33411 . . 0.27378 15 3JHNHA 22 ILE HN 22 ILE HA 8.94534 . . 0.22615 16 3JHNHA 24 LYS HN 24 LYS HA 7.68695 . . 0.34576 17 3JHNHA 25 THR HN 25 THR HA 5.92257 . . 0.53065 18 3JHNHA 28 SER HN 28 SER HA 6.37136 . . 0.47018 19 3JHNHA 29 ALA HN 29 ALA HA 4.10833 . . 0.41432 20 3JHNHA 31 GLN HN 31 GLN HA 8.26473 . . 0.08825 21 3JHNHA 32 PHE HN 32 PHE HA 6.73319 . . 0.08864 22 3JHNHA 33 CYS HN 33 CYS HA 3.02334 . . 0.54388 23 3JHNHA 34 VAL HN 34 VAL HA 4.24201 . . 0.46052 24 3JHNHA 35 SER HN 35 SER HA 4.39043 . . 0.46052 25 3JHNHA 37 ASN HN 37 ASN HA 6.9433 . . 0.21282 26 3JHNHA 38 SER HN 38 SER HA 8.49373 . . 0.17578 27 3JHNHA 39 HIS HN 39 HIS HA 3.83144 . . 0.22644 28 3JHNHA 44 THR HN 44 THR HA 9.72897 . . 0.47097 29 3JHNHA 45 SER HN 45 SER HA 5.92944 . . 0.21044 30 3JHNHA 46 GLU HN 46 GLU HA 7.31381 . . 0.93953 31 3JHNHA 48 GLU HN 48 GLU HA 6.40003 . . 0.41666 32 3JHNHA 49 GLN HN 49 GLN HA 4.86472 . . 0.62257 33 3JHNHA 51 PHE HN 51 PHE HA 3.08341 . . 0.51477 34 3JHNHA 53 TYR HN 53 TYR HA 4.62275 . . 0.3151 35 3JHNHA 54 LYS HN 54 LYS HA 4.16947 . . 0.34973 36 3JHNHA 55 THR HN 55 THR HA 5.64563 . . 0.33179 37 3JHNHA 56 ALA HN 56 ALA HA 3.25071 . . 0.4703 38 3JHNHA 59 LEU HN 59 LEU HA 8.12717 . . 0.13462 39 3JHNHA 60 ILE HN 60 ILE HA 7.27822 . . 0.63753 40 3JHNHA 61 TYR HN 61 TYR HA 8.3813 . . 0.49412 41 3JHNHA 63 ILE HN 63 ILE HA 8.71121 . . 1.00412 42 3JHNHA 68 ALA HN 68 ALA HA 8.08735 . . 0.22686 43 3JHNHA 70 MET HN 70 MET HA 5.30006 . . 0.20835 44 3JHNHA 71 GLU HN 71 GLU HA 7.86107 . . 0.09254 45 3JHNHA 74 TRP HN 74 TRP HA 4.99733 . . 0.77138 46 3JHNHA 75 SER HN 75 SER HA 9.14065 . . 0.94799 47 3JHNHA 78 ASP HN 78 ASP HA 6.81416 . . 0.29822 48 3JHNHA 79 ASP HN 79 ASP HA 6.11922 . . 0.22575 49 3JHNHA 82 PHE HN 82 PHE HA 6.1184 . . 0.32612 50 3JHNHA 83 ASN HN 83 ASN HA 8.54146 . . 0.26848 51 3JHNHA 85 VAL HN 85 VAL HA 5.82387 . . 0.13841 52 3JHNHA 86 GLN HN 86 GLN HA 5.30343 . . 0.21004 53 3JHNHA 87 SER HN 87 SER HA 4.86534 . . 0.23383 54 3JHNHA 88 ALA HN 88 ALA HA 2.43744 . . 0.30354 55 3JHNHA 89 ARG HN 89 ARG HA 5.54585 . . 0.12442 56 3JHNHA 90 PHE HN 90 PHE HA 7.44685 . . 0.21731 57 3JHNHA 91 TRP HN 91 TRP HA 5.16213 . . 0.29589 58 3JHNHA 95 GLU HN 95 GLU HA 7.48378 . . 0.48906 59 3JHNHA 109 LYS HN 109 LYS HA 11.3271 . . 0.93918 60 3JHNHA 110 ALA HN 110 ALA HA 7.18015 . . 0.26328 61 3JHNHA 112 SER HN 112 SER HA 5.72947 . . 0.13486 62 3JHNHA 113 LEU HN 113 LEU HA 4.38248 . . 0.24237 63 3JHNHA 114 GLN HN 114 GLN HA 8.26112 . . 0.19757 64 3JHNHA 115 ALA HN 115 ALA HA 8.44487 . . 0.43861 65 3JHNHA 116 TRP HN 116 TRP HA 5.58271 . . 0.45342 66 3JHNHA 122 ASP HN 122 ASP HA 7.19172 . . 0.81825 67 3JHNHA 123 LYS HN 123 LYS HA 5.68579 . . 0.42552 68 3JHNHA 124 THR HN 124 THR HA 8.72306 . . 0.17968 69 3JHNHA 127 PHE HN 127 PHE HA 5.0446 . . 0.46384 70 3JHNHA 128 ILE HN 128 ILE HA 8.68932 . . 0.38816 71 3JHNHA 129 CYS HN 129 CYS HA 9.77097 . . 0.62375 72 3JHNHA 130 LYS HN 130 LYS HA 7.91304 . . 0.37705 73 3JHNHA 131 ARG HN 131 ARG HA 6.75588 . . 0.49007 74 3JHNHA 133 TYR HN 133 TYR HA 6.73171 . . 0.42735 75 3JHNHA 134 VAL HN 134 VAL HA 9.02302 . . 0.21275 76 3JHNHA 136 SER HN 136 SER HA 7.9975 . . 0.11502 stop_ save_ save_apo_LangCRD_3Jc _Saveframe_category coupling_constants _Details . loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '3D HNHA' stop_ _Sample_conditions_label $apo_conditions _Spectrometer_frequency_1H 600 _Mol_system_component_name CRD _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 4 VAL HN 4 VAL HA 7.90388 . . 0.02676 2 3JHNHA 5 VAL HN 5 VAL HA 8.23063 . . 0.02222 3 3JHNHA 6 SER HN 6 SER HA 7.29055 . . 0.09235 4 3JHNHA 7 GLN HN 7 GLN HA 6.93752 . . 0.253 5 3JHNHA 9 TRP HN 9 TRP HA 7.79365 . . 0.1166 6 3JHNHA 10 LYS HN 10 LYS HA 8.63742 . . 0.21342 7 3JHNHA 11 TYR HN 11 TYR HA 6.57494 . . 0.24279 8 3JHNHA 12 PHE HN 12 PHE HA 6.52574 . . 0.25695 9 3JHNHA 13 LYS HN 13 LYS HA 5.76117 . . 0.27467 10 3JHNHA 16 PHE HN 16 PHE HA 8.97187 . . 0.33845 11 3JHNHA 17 TYR HN 17 TYR HA 9.91681 . . 0.36821 12 3JHNHA 18 TYR HN 18 TYR HA 9.80059 . . 0.38608 13 3JHNHA 22 ILE HN 22 ILE HA 9.42816 . . 0.15171 14 3JHNHA 24 LYS HN 24 LYS HA 8.34561 . . 0.18713 15 3JHNHA 25 THR HN 25 THR HA 5.97763 . . 0.24345 16 3JHNHA 28 SER HN 28 SER HA 6.78882 . . 0.22925 17 3JHNHA 31 GLN HN 31 GLN HA 4.19104 . . 0.21197 18 3JHNHA 33 CYS HN 33 CYS HA 3.48173 . . 0.35473 19 3JHNHA 34 VAL HN 34 VAL HA 3.6941 . . 0.34301 20 3JHNHA 35 SER HN 35 SER HA 4.41361 . . 0.23374 21 3JHNHA 36 ARG HN 36 ARG HA 10.10592 . . 0.14049 22 3JHNHA 37 ASN HN 37 ASN HA 7.45819 . . 0.11661 23 3JHNHA 38 SER HN 38 SER HA 8.72737 . . 0.12169 24 3JHNHA 39 HIS HN 39 HIS HA 5.73265 . . 0.17415 25 3JHNHA 40 LEU HN 40 LEU HA 4.51899 . . 0.54457 26 3JHNHA 44 THR HN 44 THR HA 9.85293 . . 0.25102 27 3JHNHA 45 SER HN 45 SER HA 6.37674 . . 0.13268 28 3JHNHA 48 GLU HN 48 GLU HA 5.24523 . . 0.31292 29 3JHNHA 50 GLU HN 50 GLU HA 3.86221 . . 0.30869 30 3JHNHA 51 PHE HN 51 PHE HA 3.7154 . . 0.33105 31 3JHNHA 53 TYR HN 53 TYR HA 5.63664 . . 0.19679 32 3JHNHA 54 LYS HN 54 LYS HA 4.49384 . . 0.22555 33 3JHNHA 55 THR HN 55 THR HA 8.94689 . . 0.11399 34 3JHNHA 56 ALA HN 56 ALA HA 3.25194 . . 0.29673 35 3JHNHA 59 LEU HN 59 LEU HA 8.36016 . . 0.10959 36 3JHNHA 60 ILE HN 60 ILE HA 6.67967 . . 0.21479 37 3JHNHA 61 TYR HN 61 TYR HA 9.58683 . . 0.30889 38 3JHNHA 63 ILE HN 63 ILE HA 9.39011 . . 0.57911 39 3JHNHA 65 LEU HN 65 LEU HA 8.49739 . . 0.24403 40 3JHNHA 66 THR HN 66 THR HA 8.41011 . . 0.28126 41 3JHNHA 67 LYS HN 67 LYS HA 8.27115 . . 0.28544 42 3JHNHA 68 ALA HN 68 ALA HA 7.38873 . . 0.22688 43 3JHNHA 70 MET HN 70 MET HA 5.44743 . . 0.12322 44 3JHNHA 71 GLU HN 71 GLU HA 8.09438 . . 0.05503 45 3JHNHA 75 SER HN 75 SER HA 8.38196 . . 0.244 46 3JHNHA 76 TRP HN 76 TRP HA 8.60823 . . 0.24537 47 3JHNHA 78 ASP HN 78 ASP HA 7.87667 . . 0.04882 48 3JHNHA 82 PHE HN 82 PHE HA 6.14071 . . 0.1748 49 3JHNHA 83 ASN HN 83 ASN HA 8.50922 . . 0.2228 50 3JHNHA 85 VAL HN 85 VAL HA 6.34323 . . 0.09795 51 3JHNHA 86 GLN HN 86 GLN HA 5.33279 . . 0.16964 52 3JHNHA 87 SER HN 87 SER HA 4.64093 . . 0.22327 53 3JHNHA 88 ALA HN 88 ALA HA 2.74232 . . 0.25263 54 3JHNHA 89 ARG HN 89 ARG HA 6.35105 . . 0.14198 55 3JHNHA 90 PHE HN 90 PHE HA 8.58465 . . 0.18338 56 3JHNHA 91 TRP HN 91 TRP HA 5.36382 . . 0.25666 57 3JHNHA 95 GLU HN 95 GLU HA 8.70137 . . 0.24092 58 3JHNHA 101 ASN HN 101 ASN HA 6.24498 . . 0.25451 59 3JHNHA 107 ASN HN 107 ASN HA 7.93429 . . 0.35661 60 3JHNHA 109 LYS HN 109 LYS HA 8.88115 . . 0.37588 61 3JHNHA 110 ALA HN 110 ALA HA 7.26442 . . 0.2011 62 3JHNHA 113 LEU HN 113 LEU HA 4.04137 . . 0.20436 63 3JHNHA 114 GLN HN 114 GLN HA 8.85307 . . 0.15134 64 3JHNHA 115 ALA HN 115 ALA HA 8.852 . . 0.27442 65 3JHNHA 123 LYS HN 123 LYS HA 6.27561 . . 0.16158 66 3JHNHA 124 THR HN 124 THR HA 8.43177 . . 0.10597 67 3JHNHA 125 PHE HN 125 PHE HA 6.24705 . . 0.20972 68 3JHNHA 127 PHE HN 127 PHE HA 6.48874 . . 0.12798 69 3JHNHA 128 ILE HN 128 ILE HA 10.1208 . . 0.28365 70 3JHNHA 129 CYS HN 129 CYS HA 9.47039 . . 0.31267 71 3JHNHA 130 LYS HN 130 LYS HA 9.24439 . . 0.25047 72 3JHNHA 131 ARG HN 131 ARG HA 7.48661 . . 0.32536 73 3JHNHA 133 TYR HN 133 TYR HA 5.92614 . . 0.34571 74 3JHNHA 134 VAL HN 134 VAL HA 9.45389 . . 0.14024 75 3JHNHA 136 SER HN 136 SER HA 8.16705 . . 0.07615 76 3JHNHA 137 GLU HN 137 GLU HA 6.99251 . . 0.05597 stop_ save_ save_holo_LangCRD_R1_750 _Saveframe_category T1_relaxation _Details . loop_ _Software_label $SPARKY $NMRPipe $relax stop_ loop_ _Sample_label $holo_LangCRD stop_ _Sample_conditions_label $holo_conditions _Spectrometer_frequency_1H 750 _T1_coherence_type Sz _T1_value_units s-1 _Mol_system_component_name CRD _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 8 GLY N 1.56087847 0.066439713 2 9 TRP N 1.143541616 0.019112648 3 10 LYS N 0.940944946 0.02945462 4 11 TYR N 1.008693328 0.028843719 5 12 PHE N 1.176673512 0.027884254 6 13 LYS N 1.122425615 0.02952403 7 14 GLY N 1.008300812 0.028601127 8 15 ASN N 1.202381708 0.022697016 9 16 PHE N 1.120919621 0.035858199 10 17 TYR N 0.99944512 0.038445219 11 18 TYR N 1.061679376 0.036053295 12 19 PHE N 0.927297692 0.029620606 13 20 SER N 1.034992198 0.026205851 14 22 ILE N 1.04085291 0.024365443 15 24 LYS N 1.079238224 0.02351157 16 25 THR N 1.083027638 0.027410679 17 26 TRP N 1.153848624 0.03043449 18 27 TYR N 1.032723052 0.066576148 19 28 SER N 1.09274938 0.028405665 20 29 ALA N 1.036037184 0.023031702 21 30 GLU N 0.980180147 0.020866806 22 31 GLN N 0.993397905 0.02461884 23 32 PHE N 1.155679447 0.016923571 24 33 CYS N 1.013321095 0.021733013 25 34 VAL N 1.054600653 0.026217305 26 35 SER N 1.10191116 0.023861555 27 36 ARG N 1.016671424 0.024083238 28 37 ASN N 1.159619234 0.018570208 29 38 SER N 1.144770338 0.021491517 30 39 HIS N 1.106748235 0.027437317 31 40 LEU N 1.11373113 0.036459921 32 42 SER N 1.05716095 0.037910313 33 44 THR N 1.060798832 0.02966369 34 45 SER N 1.252980749 0.019295312 35 46 GLU N 1.320220369 0.052962112 36 47 SER N 1.340867937 0.029621295 37 48 GLU N 1.262738872 0.025983746 38 50 GLU N 1.191450688 0.020825087 39 51 PHE N 1.133487619 0.018456439 40 53 TYR N 1.121029403 0.022852663 41 54 LYS N 1.174057727 0.021139577 42 55 THR N 1.133087743 0.021204756 43 56 ALA N 1.119782483 0.020207255 44 57 GLY N 1.042444709 0.021317803 45 58 GLY N 1.083696863 0.024407971 46 59 LEU N 1.011070835 0.016360383 47 60 ILE N 1.017982137 0.022757219 48 61 TYR N 1.060375845 0.028595413 49 62 TRP N 1.021958761 0.033905715 50 63 ILE N 0.966299673 0.031475661 51 64 GLY N 1.069132707 0.037549972 52 65 LEU N 1.088674878 0.0329349 53 66 THR N 1.116078327 0.027047955 54 67 LYS N 1.139197206 0.040983981 55 68 ALA N 1.352883683 0.028983988 56 69 GLY N 1.379303932 0.020390989 57 70 MET N 1.495917587 0.025480395 58 71 GLU N 1.442249013 0.02050582 59 72 GLY N 1.494987972 0.02266077 60 74 TRP N 1.123600292 0.020240498 61 76 TRP N 1.142053828 0.03037177 62 77 VAL N 1.132597818 0.032604938 63 78 ASP N 1.236673206 0.026269314 64 80 THR N 1.284222284 0.024847548 65 82 PHE N 1.078609317 0.02351533 66 83 ASN N 1.166089536 0.027378802 67 84 LYS N 1.22294275 0.066581238 68 85 VAL N 1.111044751 0.015897956 69 86 GLN N 1.112581766 0.018671223 70 87 SER N 1.160950809 0.019780977 71 88 ALA N 1.117758925 0.017709385 72 89 ARG N 1.080203555 0.018413248 73 90 PHE N 1.056628808 0.021359345 74 91 TRP N 1.06194461 0.02251463 75 92 ILE N 1.056259978 0.038501017 76 94 GLY N 1.055843816 0.027379357 77 95 GLU N 1.064964409 0.027584891 78 107 ASN N 1.001506371 0.028511469 79 109 LYS N 1.067764961 0.033337195 80 110 ALA N 1.095016603 0.021279021 81 113 LEU N 1.121585408 0.015919464 82 114 GLN N 1.038277766 0.019676472 83 115 ALA N 0.94662382 0.028436735 84 116 TRP N 1.055591268 0.029625626 85 124 THR N 0.949291003 0.015740214 86 125 PHE N 1.257291394 0.021175077 87 128 ILE N 0.957090789 0.024939778 88 129 CYS N 1.089762278 0.037925154 89 130 LYS N 1.079821815 0.028715466 90 131 ARG N 1.190595912 0.036970257 91 134 VAL N 1.164916073 0.03743609 stop_ save_ save_apo_LangCRD_R1_600 _Saveframe_category T1_relaxation _Details . loop_ _Software_label $SPARKY $NMRPipe $relax stop_ loop_ _Sample_label $apo_LangCRD stop_ _Sample_conditions_label $apo_conditions _Spectrometer_frequency_1H 600 _T1_coherence_type Sz _T1_value_units s-1 _Mol_system_component_name CRD _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 8 GLY N 1.453135473 0.012368476 2 9 TRP N 1.185565865 0.004626002 3 10 LYS N 1.037646076 0.008493936 4 11 TYR N 1.08867275 0.007838345 5 12 PHE N 1.26305537 0.006954795 6 13 LYS N 1.230815492 0.00758288 7 14 GLY N 1.103043905 0.00849616 8 16 PHE N 1.217902531 0.010435355 9 17 TYR N 1.082367991 0.009478952 10 18 TYR N 1.132805076 0.009649847 11 20 SER N 1.130195142 0.006988726 12 22 ILE N 1.145773122 0.007600156 13 24 LYS N 1.186288367 0.007276748 14 25 THR N 1.172321581 0.007255244 15 27 TYR N 1.10786112 0.010805089 16 28 SER N 1.137223892 0.007672744 17 29 ALA N 1.123327836 0.006770269 18 31 GLN N 1.099440947 0.005638689 19 33 CYS N 1.097198357 0.006489885 20 34 VAL N 1.135415064 0.006346122 21 35 SER N 1.158183423 0.006187021 22 36 ARG N 1.083541073 0.006748895 23 37 ASN N 1.200219455 0.006057583 24 38 SER N 1.233432593 0.006537892 25 39 HIS N 1.199528385 0.006508079 26 40 LEU N 1.186439518 0.010415557 27 42 SER N 1.121916528 0.013005758 28 44 THR N 1.094916052 0.008637405 29 45 SER N 1.278981606 0.006175734 30 46 GLU N 1.272868963 0.023279146 31 48 GLU N 1.316356152 0.008399497 32 50 GLU N 1.265361334 0.007032948 33 51 PHE N 1.225148725 0.00766587 34 53 TYR N 1.242119293 0.006748791 35 54 LYS N 1.276578619 0.00727665 36 56 ALA N 1.236657034 0.007436265 37 57 GLY N 1.187964794 0.008047308 38 58 GLY N 1.210470711 0.007934959 39 59 LEU N 1.092678495 0.006982802 40 60 ILE N 1.147195541 0.007630918 41 61 TYR N 1.177942136 0.008520734 42 62 TRP N 1.171422797 0.013810958 43 63 ILE N 1.052907791 0.011128407 44 64 GLY N 1.161693884 0.013778417 45 65 LEU N 1.166183462 0.009116193 46 66 THR N 1.241185399 0.011487441 47 67 LYS N 1.245103649 0.011056306 48 69 GLY N 1.279901135 0.004545792 49 70 MET N 1.416627349 0.005934367 50 71 GLU N 1.449433496 0.004373838 51 72 GLY N 1.442868785 0.005761313 52 74 TRP N 1.161378707 0.018074715 53 76 TRP N 1.20143355 0.011091245 54 77 VAL N 1.250467013 0.010260484 55 78 ASP N 1.223373763 0.003369881 56 80 THR N 1.298590172 0.00749557 57 82 PHE N 1.132286217 0.005905523 58 83 ASN N 1.213841412 0.010532216 59 84 LYS N 1.201575743 0.020617452 60 85 VAL N 1.209446792 0.004890758 61 86 GLN N 1.175214494 0.006758453 62 87 SER N 1.272142973 0.007733011 63 88 ALA N 1.241708379 0.006391712 64 89 ARG N 1.217834349 0.007137546 65 90 PHE N 1.186367942 0.008886391 66 91 TRP N 1.16648826 0.00674708 67 92 ILE N 1.242844075 0.018802374 68 95 GLU N 1.150506813 0.008656052 69 100 GLY N 1.437189231 0.006434396 70 101 ASN N 1.345872579 0.008164907 71 102 ASN N 1.415246778 0.017952004 72 107 ASN N 1.112994279 0.010596383 73 109 LYS N 1.195001554 0.012528947 74 110 ALA N 1.160383283 0.007372933 75 113 LEU N 1.179846765 0.005675127 76 114 GLN N 1.15561265 0.007893811 77 115 ALA N 1.073001676 0.010279462 78 116 TRP N 1.204837179 0.009857868 79 124 THR N 1.028592763 0.005713183 80 125 PHE N 1.165212026 0.008202853 81 126 LEU N 1.100937445 0.012046359 82 128 ILE N 1.05793802 0.010801857 83 129 CYS N 1.170978008 0.009674067 84 130 LYS N 1.173133534 0.008602841 85 131 ARG N 1.25899146 0.008672017 86 133 TYR N 1.140767229 0.008594252 87 134 VAL N 1.259512749 0.00726459 stop_ save_ save_apo_LangCRD_R1_750 _Saveframe_category T1_relaxation _Details . loop_ _Software_label $SPARKY $NMRPipe $relax stop_ loop_ _Sample_label $apo_LangCRD stop_ _Sample_conditions_label $apo_conditions _Spectrometer_frequency_1H 750 _T1_coherence_type Sz _T1_value_units s-1 _Mol_system_component_name CRD _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 8 GLY N 1.414643999 0.020356502 2 9 TRP N 1.076336555 0.011544552 3 10 LYS N 0.919383486 0.014452699 4 11 TYR N 0.916437287 0.013899736 5 12 PHE N 1.055711008 0.013494711 6 13 LYS N 1.021172759 0.014824401 7 14 GLY N 0.930610408 0.015983435 8 16 PHE N 0.992841318 0.020802987 9 17 TYR N 0.911917614 0.019900957 10 18 TYR N 0.984232671 0.018962685 11 20 SER N 0.943530543 0.012959972 12 22 ILE N 0.969865043 0.012051455 13 24 LYS N 0.995829632 0.011802434 14 25 THR N 0.994464261 0.011506239 15 27 TYR N 0.907127209 0.026872161 16 28 SER N 0.991574324 0.013229545 17 29 ALA N 0.961656449 0.011614332 18 31 GLN N 0.926768972 0.008586682 19 32 PHE N 1.032556953 0.008502227 20 33 CYS N 0.945799481 0.0103735 21 34 VAL N 0.954456663 0.013195684 22 35 SER N 0.990319134 0.010595397 23 36 ARG N 0.950420573 0.010207751 24 37 ASN N 1.104761899 0.008371694 25 38 SER N 1.04240428 0.010017607 26 39 HIS N 1.025718803 0.011798958 27 40 LEU N 1.027849625 0.016957745 28 42 SER N 0.954638592 0.023087073 29 44 THR N 0.960291268 0.014905556 30 45 SER N 1.14556896 0.010270381 31 46 GLU N 1.218312558 0.036248562 32 48 GLU N 1.162790388 0.014127455 33 50 GLU N 1.068147307 0.010794405 34 51 PHE N 1.055520263 0.009953181 35 53 TYR N 1.042090725 0.011333762 36 54 LYS N 1.106548666 0.012501338 37 56 ALA N 1.030461377 0.011686385 38 57 GLY N 0.9726473 0.013563604 39 58 GLY N 1.039458025 0.014417723 40 59 LEU N 0.932261114 0.009519178 41 60 ILE N 0.946828053 0.012337586 42 61 TYR N 0.976161232 0.015445378 43 62 TRP N 0.932954125 0.020394717 44 63 ILE N 0.86538253 0.020631649 45 64 GLY N 0.971586818 0.023519901 46 65 LEU N 0.988349801 0.016494417 47 66 THR N 1.037915649 0.01865685 48 67 LYS N 1.091949642 0.029762721 49 69 GLY N 1.200542083 0.010881909 50 70 MET N 1.303634377 0.010485727 51 71 GLU N 1.314432495 0.008296291 52 72 GLY N 1.320657451 0.009900172 53 74 TRP N 1.108998039 0.03080595 54 75 SER N 1.04103525 0.023768842 55 76 TRP N 1.023597212 0.022784584 56 77 VAL N 1.064253564 0.017634993 57 78 ASP N 1.090086366 0.0077274 58 80 THR N 1.185653018 0.014144432 59 82 PHE N 0.961124999 0.011619312 60 83 ASN N 1.041922551 0.018723232 61 84 LYS N 1.153754549 0.032288547 62 85 VAL N 1.055076417 0.007551925 63 86 GLN N 1.024585131 0.011134708 64 87 SER N 1.088802497 0.012186155 65 88 ALA N 1.062447955 0.011013544 66 89 ARG N 1.037324356 0.013725242 67 90 PHE N 1.009644349 0.015019007 68 91 TRP N 1.00965228 0.014597076 69 92 ILE N 1.056682924 0.031655298 70 94 GLY N 0.987694074 0.021578515 71 95 GLU N 0.990784687 0.019047272 72 100 GLY N 1.542300599 0.04105902 73 101 ASN N 1.151586958 0.031643141 74 102 ASN N 1.450260405 0.036285327 75 107 ASN N 0.923878729 0.027613562 76 109 LYS N 0.981284404 0.02377833 77 110 ALA N 0.957227521 0.013111196 78 113 LEU N 1.01832934 0.010163365 79 114 GLN N 0.967477853 0.012038799 80 115 ALA N 0.901697827 0.017676723 81 116 TRP N 1.031601227 0.017731494 82 124 THR N 0.86306421 0.008273022 83 125 PHE N 1.006885807 0.017990968 84 126 LEU N 0.944089323 0.015559673 85 128 ILE N 0.912296908 0.013241724 86 129 CYS N 0.994142985 0.016431692 87 130 LYS N 0.99591089 0.013721987 88 131 ARG N 1.092469885 0.017807926 89 133 TYR N 0.940860443 0.017980852 90 134 VAL N 1.085421603 0.015693247 stop_ save_ save_holo_LangCRD_R1_600 _Saveframe_category T1_relaxation _Details . loop_ _Software_label $SPARKY $NMRPipe $relax stop_ loop_ _Sample_label $apo_LangCRD stop_ _Sample_conditions_label $holo_conditions _Spectrometer_frequency_1H 600 _T1_coherence_type Sz _T1_value_units s-1 _Mol_system_component_name CRD _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 8 GLY N 1.427170346 0.031507672 2 9 TRP N 1.17870268 0.012424393 3 10 LYS N 1.068544557 0.02175258 4 11 TYR N 1.091338316 0.023383606 5 12 PHE N 1.252489559 0.017523924 6 13 LYS N 1.223127397 0.018979368 7 14 GLY N 1.119143786 0.020200093 8 15 ASN N 1.238062463 0.019710286 9 16 PHE N 1.197764701 0.02786378 10 17 TYR N 1.106556282 0.025298122 11 19 PHE N 1.044755862 0.021634604 12 20 SER N 1.150690912 0.017906151 13 22 ILE N 1.148317483 0.019008075 14 24 LYS N 1.214960527 0.02030155 15 25 THR N 1.221665064 0.027782936 16 27 TYR N 1.115390703 0.079025559 17 28 SER N 1.1810108 0.02537558 18 29 ALA N 1.152370833 0.020045495 19 30 GLU N 1.085664558 0.019756678 20 31 GLN N 1.125512347 0.025341599 21 33 CYS N 1.107606331 0.019329591 22 34 VAL N 1.133041197 0.017375414 23 35 SER N 1.176017051 0.020498643 24 37 ASN N 1.215221041 0.015389153 25 38 SER N 1.26417092 0.019122156 26 39 HIS N 1.214351311 0.019372528 27 40 LEU N 1.210063596 0.029307598 28 42 SER N 1.115452126 0.027664444 29 44 THR N 1.093904899 0.025441326 30 45 SER N 1.276466697 0.016859791 31 46 GLU N 1.25859018 0.044675418 32 47 SER N 1.305881366 0.022871618 33 48 GLU N 1.327833192 0.022575714 34 50 GLU N 1.270492022 0.018133687 35 51 PHE N 1.250363796 0.020968157 36 53 TYR N 1.260927499 0.017840249 37 54 LYS N 1.288829204 0.017688147 38 55 THR N 1.229612359 0.02228365 39 57 GLY N 1.19544912 0.017963701 40 58 GLY N 1.216156163 0.018989523 41 60 ILE N 1.155188896 0.020857963 42 61 TYR N 1.173888442 0.022407196 43 62 TRP N 1.186631162 0.029994456 44 63 ILE N 1.083105326 0.028669782 45 64 GLY N 1.203023639 0.033349243 46 65 LEU N 1.184433074 0.023787036 47 66 THR N 1.255928965 0.021993684 48 67 LYS N 1.25837502 0.038635927 49 68 ALA N 1.439589789 0.025402778 50 69 GLY N 1.357187583 0.014345969 51 70 MET N 1.395155176 0.016959915 52 71 GLU N 1.420040727 0.016218916 53 72 GLY N 1.465843234 0.024291232 54 74 TRP N 1.195478785 0.020412576 55 76 TRP N 1.191542547 0.027498644 56 77 VAL N 1.274683322 0.025347613 57 78 ASP N 1.257688625 0.018995333 58 80 THR N 1.278640503 0.022140926 59 82 PHE N 1.154063478 0.018359486 60 83 ASN N 1.217235397 0.021651589 61 84 LYS N 1.193383182 0.058255851 62 85 VAL N 1.19372912 0.012510225 63 86 GLN N 1.226317516 0.01306156 64 87 SER N 1.266033559 0.018081504 65 88 ALA N 1.2594895 0.013864934 66 89 ARG N 1.217708841 0.014398256 67 90 PHE N 1.205532731 0.017689607 68 91 TRP N 1.196660726 0.01267097 69 94 GLY N 1.178278556 0.02077973 70 95 GLU N 1.192864777 0.02077698 71 107 ASN N 1.092343209 0.021763901 72 109 LYS N 1.199845392 0.024251567 73 110 ALA N 1.194539801 0.016261995 74 113 LEU N 1.198815061 0.01453402 75 114 GLN N 1.154313633 0.016412524 76 115 ALA N 1.101533848 0.024698741 77 116 TRP N 1.245090082 0.025850119 78 123 LYS N 1.244606909 0.019627988 79 124 THR N 1.065127312 0.0168659 80 125 PHE N 1.326759875 0.006749452 81 128 ILE N 1.102033963 0.028633604 82 129 CYS N 1.174487405 0.031985252 83 130 LYS N 1.196702376 0.022616481 84 131 ARG N 1.240372261 0.022280143 85 133 TYR N 1.15567896 0.019704636 86 134 VAL N 1.251197897 0.023580912 stop_ save_ save_apo_LangCRD_R2_600 _Saveframe_category T2_relaxation _Details . loop_ _Software_label $SPARKY $NMRPipe $relax stop_ loop_ _Sample_label $apo_LangCRD stop_ _Sample_conditions_label $apo_conditions _Spectrometer_frequency_1H 600 _T2_coherence_type S(+,-) _T2_value_units s-1 _Mol_system_component_name CRD _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 8 GLY N 12.37464104 0.079904735 . . 2 9 TRP N 14.7185623 0.05346647 . . 3 10 LYS N 17.23873553 0.125750149 . . 4 11 TYR N 15.56395577 0.108050235 . . 5 12 PHE N 15.99241554 0.085612633 . . 6 13 LYS N 16.34458894 0.09316477 . . 7 14 GLY N 14.66890021 0.117532128 . . 8 16 PHE N 16.63128086 0.133386719 . . 9 17 TYR N 17.11708394 0.142921993 . . 10 18 TYR N 16.71929943 0.135094534 . . 11 20 SER N 17.5753495 0.112343091 . . 12 22 ILE N 16.45684271 0.101998144 . . 13 24 LYS N 16.11419202 0.095298074 . . 14 25 THR N 16.29699322 0.091483975 . . 15 27 TYR N 17.9411082 0.185116174 . . 16 28 SER N 18.27539833 0.122730577 . . 17 29 ALA N 19.31795671 0.119925619 . . 18 31 GLN N 18.5305285 0.094741604 . . 19 33 CYS N 19.7261005 0.110341485 . . 20 34 VAL N 19.18435173 0.112815375 . . 21 35 SER N 19.00090701 0.093775059 . . 22 36 ARG N 18.78398338 0.131639969 . . 23 37 ASN N 15.9868156 0.074523677 . . 24 38 SER N 16.83188458 0.085126519 . . 25 39 HIS N 15.075142 0.078780311 . . 26 40 LEU N 17.04238684 0.142918409 . . 27 42 SER N 19.6494194 0.212512507 . . 28 44 THR N 17.00059876 0.131931693 . . 29 45 SER N 16.31306863 0.067214638 . . 30 46 GLU N 17.6140685 0.25847998 . . 31 48 GLU N 17.4909223 0.107966498 . . 32 50 GLU N 17.32736305 0.092207003 . . 33 51 PHE N 17.35227324 0.106237107 . . 34 53 TYR N 17.74748157 0.090188041 . . 35 54 LYS N 17.38459321 0.098512455 . . 36 56 ALA N 16.67763119 0.100086544 . . 37 57 GLY N 14.05751009 0.119204493 . . 38 58 GLY N 15.47255019 0.097975667 . . 39 59 LEU N 18.42743693 0.111985644 . . 40 60 ILE N 16.63465777 0.112911006 . . 41 61 TYR N 16.55698355 0.124873231 . . 42 62 TRP N 15.93424985 0.181391064 . . 43 63 ILE N 18.33408433 0.2060708 . . 44 64 GLY N 16.45584289 0.202605263 . . 45 65 LEU N 15.19254062 0.121335174 . . 46 66 THR N 17.41310616 0.157870477 . . 47 67 LYS N 19.137512 0.169981888 . . 48 69 GLY N 7.057502631 0.0245125 . . 49 70 MET N 11.44743057 0.036944104 . . 50 71 GLU N 10.72246115 0.025932859 . . 51 72 GLY N 9.432981353 0.030892207 . . 52 74 TRP N 11.36397144 0.155179211 . . 53 76 TRP N 17.77099595 0.158335207 . . 54 77 VAL N 17.297151 0.126181427 . . 55 78 ASP N 11.70317621 0.026866103 . . 56 80 THR N 16.87316892 0.085067576 . . 57 82 PHE N 15.47052422 0.07491711 . . 58 83 ASN N 15.43216626 0.117494455 . . 59 84 LYS N 16.7437748 0.226866914 . . 60 85 VAL N 14.74542423 0.054349132 . . 61 86 GLN N 15.66296027 0.081383248 . . 62 87 SER N 14.45594271 0.084877996 . . 63 88 ALA N 16.44786059 0.085618742 . . 64 89 ARG N 14.44316388 0.0855897 . . 65 90 PHE N 15.83160197 0.116751468 . . 66 91 TRP N 16.77183334 0.099616149 . . 67 92 ILE N 16.94203805 0.266028883 . . 68 95 GLU N 19.7824843 0.164365946 . . 69 100 GLY N 9.994846168 0.035562064 . . 70 101 ASN N 15.31584032 0.073215502 . . 71 102 ASN N 8.836708453 0.077535812 . . 72 107 ASN N 18.09834796 0.192588445 . . 73 109 LYS N 16.97584108 0.186558817 . . 74 110 ALA N 13.13653662 0.076254941 . . 75 113 LEU N 8.151122826 0.019755794 . . 76 114 GLN N 15.33127914 0.104194402 . . 77 115 ALA N 14.50281508 0.125523468 . . 78 116 TRP N 16.71863163 0.130850434 . . 79 124 THR N 14.96861457 0.079613463 . . 80 125 PHE N 15.86022645 0.096887158 . . 81 126 LEU N 16.10983225 0.159003127 . . 82 128 ILE N 18.03219989 0.213510351 . . 83 129 CYS N 17.05694212 0.133588436 . . 84 130 LYS N 17.26026873 0.11784239 . . 85 131 ARG N 17.08336961 0.110248333 . . 86 133 TYR N 16.60584278 0.126280819 . . 87 134 VAL N 13.82153118 0.079344935 . . stop_ save_ save_holo_LangCRD_R2_750 _Saveframe_category T2_relaxation _Details . loop_ _Software_label $SPARKY $NMRPipe $relax stop_ loop_ _Sample_label $apo_LangCRD stop_ _Sample_conditions_label $holo_conditions _Spectrometer_frequency_1H 750 _T2_coherence_type S(+,-) _T2_value_units s-1 _Mol_system_component_name CRD _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 8 GLY N 9.039592309 0.347676764 . . 2 9 TRP N 12.74672346 0.215139049 . . 3 10 LYS N 13.79312467 0.428380606 . . 4 11 TYR N 11.9927638 0.323092324 . . 5 12 PHE N 13.60781421 0.353986396 . . 6 13 LYS N 13.72110302 0.361417736 . . 7 14 GLY N 13.22396394 0.384237605 . . 8 15 ASN N 14.60929005 0.250219556 . . 9 16 PHE N 13.83358158 0.416212355 . . 10 17 TYR N 14.71691842 0.571779881 . . 11 18 TYR N 14.03296348 0.485248666 . . 12 19 PHE N 13.92899423 0.473686017 . . 13 20 SER N 14.96032474 0.37015934 . . 14 22 ILE N 13.88898485 0.303211554 . . 15 24 LYS N 13.6205769 0.308464627 . . 16 25 THR N 14.13545714 0.350449648 . . 17 26 TRP N 9.476952902 0.252887229 . . 18 27 TYR N 18.91773415 1.510155995 . . 19 28 SER N 15.77883859 0.397767773 . . 20 29 ALA N 17.3162768 0.465028608 . . 21 30 GLU N 17.25482384 0.369646293 . . 22 31 GLN N 17.01797586 0.412940379 . . 23 32 PHE N 11.62431459 0.176508555 . . 24 33 CYS N 16.88747966 0.375532875 . . 25 34 VAL N 16.33897075 0.438126469 . . 26 35 SER N 16.68501942 0.393138192 . . 27 36 ARG N 15.76596809 0.370274101 . . 28 37 ASN N 11.63943742 0.197519056 . . 29 38 SER N 13.82371242 0.279271287 . . 30 39 HIS N 13.24307374 0.304301894 . . 31 40 LEU N 13.54515714 0.413290886 . . 32 42 SER N 16.88933589 0.603060751 . . 33 44 THR N 14.15681713 0.41348334 . . 34 45 SER N 13.7305617 0.203566105 . . 35 46 GLU N 14.25843569 0.57150403 . . 36 47 SER N 13.92515935 0.306688206 . . 37 48 GLU N 14.23159252 0.303536653 . . 38 50 GLU N 14.48250915 0.272717906 . . 39 51 PHE N 14.12571687 0.245493939 . . 40 53 TYR N 15.51476142 0.315719087 . . 41 54 LYS N 14.22496584 0.282981698 . . 42 55 THR N 14.28891173 0.263638115 . . 43 56 ALA N 14.52220979 0.247955836 . . 44 57 GLY N 12.76689024 0.280190119 . . 45 58 GLY N 13.48891786 0.3177742 . . 46 59 LEU N 16.07802047 0.269479808 . . 47 60 ILE N 14.89758633 0.314306523 . . 48 61 TYR N 14.06313953 0.392912907 . . 49 62 TRP N 13.67936707 0.39112927 . . 50 63 ILE N 15.3920963 0.50327898 . . 51 64 GLY N 14.93731396 0.535287639 . . 52 65 LEU N 13.03431177 0.379163149 . . 53 66 THR N 14.90756761 0.367902189 . . 54 67 LYS N 21.30596742 0.863134833 . . 55 68 ALA N 11.72557322 0.259997178 . . 56 69 GLY N 7.405944636 0.102416181 . . 57 70 MET N 9.344602523 0.150280145 . . 58 71 GLU N 9.649242769 0.121766683 . . 59 72 GLY N 9.106887073 0.119985063 . . 60 74 TRP N 10.08129235 0.176251233 . . 61 76 TRP N 15.74482696 0.459602923 . . 62 77 VAL N 14.76053468 0.430094368 . . 63 78 ASP N 15.14702249 0.315280253 . . 64 80 THR N 11.2393165 0.223484919 . . 65 82 PHE N 13.05152279 0.275255223 . . 66 83 ASN N 13.36501757 0.330500984 . . 67 84 LYS N 13.35808685 0.722039052 . . 68 85 VAL N 12.86995482 0.170581748 . . 69 86 GLN N 13.67197428 0.226041555 . . 70 87 SER N 12.2669242 0.212080782 . . 71 88 ALA N 14.41775081 0.228331928 . . 72 89 ARG N 12.31974891 0.216895278 . . 73 90 PHE N 13.5435528 0.291603429 . . 74 91 TRP N 14.77832769 0.308644539 . . 75 92 ILE N 14.16076678 0.546999925 . . 76 94 GLY N 13.48585485 0.361891119 . . 77 95 GLU N 14.95819618 0.395869156 . . 78 107 ASN N 16.13802424 0.46298207 . . 79 109 LYS N 14.23734169 0.477068202 . . 80 110 ALA N 10.70448285 0.203877803 . . 81 113 LEU N 12.37838656 0.18743972 . . 82 114 GLN N 12.65405549 0.246888881 . . 83 115 ALA N 12.6105469 0.370360316 . . 84 116 TRP N 14.70568844 0.395854882 . . 85 124 THR N 13.54425926 0.245899983 . . 86 125 PHE N 2.129173619 0.081561728 . . 87 128 ILE N 15.93978585 0.406680404 . . 88 129 CYS N 14.34925219 0.485019132 . . 89 130 LYS N 13.853286 0.374346915 . . 90 131 ARG N 14.33809079 0.469451178 . . 91 134 VAL N 10.4558545 0.344369451 . . stop_ save_ save_holo_LangCRD_R2_600 _Saveframe_category T2_relaxation _Details . loop_ _Software_label $SPARKY $NMRPipe $relax stop_ loop_ _Sample_label $apo_LangCRD stop_ _Sample_conditions_label $holo_conditions _Spectrometer_frequency_1H 600 _T2_coherence_type S(+,-) _T2_value_units s-1 _Mol_system_component_name CRD _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 8 GLY N 11.10311913 0.088606885 . . 2 9 TRP N 13.45841345 0.057767284 . . 3 10 LYS N 15.39255505 0.125393335 . . 4 11 TYR N 14.21763494 0.134879698 . . 5 12 PHE N 14.76176552 0.082102617 . . 6 13 LYS N 15.18168 0.088285409 . . 7 14 GLY N 13.39744175 0.123436706 . . 8 15 ASN N 15.85903322 0.1003726 . . 9 16 PHE N 15.29273946 0.150408017 . . 10 17 TYR N 15.3789562 0.14487401 . . 11 19 PHE N 15.8079157 0.136022161 . . 12 20 SER N 16.23172668 0.105883216 . . 13 22 ILE N 14.53491647 0.098268599 . . 14 24 LYS N 14.56586807 0.09151284 . . 15 25 THR N 15.07323496 0.133516477 . . 16 27 TYR N 13.11665117 0.320321457 . . 17 28 SER N 16.94578269 0.15522958 . . 18 29 ALA N 18.011049 0.135050567 . . 19 30 GLU N 8.864181923 0.056447686 . . 20 31 GLN N 17.4325291 0.163168496 . . 21 33 CYS N 18.12722868 0.137996697 . . 22 34 VAL N 17.55495661 0.120120623 . . 23 35 SER N 16.90590518 0.113519694 . . 24 37 ASN N 14.7528429 0.079186599 . . 25 38 SER N 15.55823804 0.091865272 . . 26 39 HIS N 13.91271373 0.085748673 . . 27 40 LEU N 15.39837002 0.147422925 . . 28 42 SER N 18.57748046 0.188639898 . . 29 44 THR N 15.61917194 0.152503542 . . 30 45 SER N 14.68588325 0.075820181 . . 31 46 GLU N 15.89847169 0.20900082 . . 32 47 SER N 15.57966952 0.101725324 . . 33 48 GLU N 15.80696891 0.096700453 . . 34 50 GLU N 15.9021784 0.091227633 . . 35 51 PHE N 15.58925283 0.110858196 . . 36 53 TYR N 16.05773316 0.09860859 . . 37 54 LYS N 15.46886774 0.087454513 . . 38 55 THR N 15.61890354 0.119082304 . . 39 57 GLY N 13.00336144 0.099668284 . . 40 58 GLY N 14.04725256 0.096651877 . . 41 60 ILE N 15.27771696 0.105992289 . . 42 61 TYR N 15.62430519 0.128939228 . . 43 62 TRP N 14.90395741 0.151871839 . . 44 63 ILE N 16.78067765 0.180306474 . . 45 64 GLY N 15.07735601 0.175846654 . . 46 65 LEU N 14.31578676 0.114206485 . . 47 66 THR N 15.9333638 0.105872667 . . 48 67 LYS N 19.94313897 0.268012497 . . 49 68 ALA N 15.25159739 0.107437625 . . 50 69 GLY N 8.068832599 0.03372222 . . 51 70 MET N 10.68828579 0.047154867 . . 52 71 GLU N 10.75548284 0.040551867 . . 53 72 GLY N 9.946418097 0.059000976 . . 54 74 TRP N 12.65470804 0.083496265 . . 55 76 TRP N 16.85588614 0.149009973 . . 56 77 VAL N 15.95445141 0.129219097 . . 57 78 ASP N 16.28415871 0.092564784 . . 58 80 THR N 17.29853011 0.122459789 . . 59 82 PHE N 14.35549961 0.087228002 . . 60 83 ASN N 14.18213038 0.091058224 . . 61 84 LYS N 14.75736116 0.254985038 . . 62 85 VAL N 13.48341838 0.05643607 . . 63 86 GLN N 14.49368976 0.059834662 . . 64 87 SER N 13.13341133 0.076601642 . . 65 88 ALA N 14.99717871 0.068668866 . . 66 89 ARG N 13.33725274 0.061246633 . . 67 90 PHE N 14.52188648 0.089684821 . . 68 91 TRP N 15.56587354 0.073535993 . . 69 94 GLY N 13.98271645 0.107496721 . . 70 95 GLU N 16.2974156 0.128052054 . . 71 107 ASN N 16.95328617 0.133630512 . . 72 109 LYS N 15.81631725 0.137637009 . . 73 110 ALA N 11.31189099 0.054869874 . . 74 113 LEU N 14.34751134 0.06655089 . . 75 114 GLN N 13.77110586 0.086181411 . . 76 115 ALA N 13.72349118 0.126389195 . . 77 116 TRP N 15.2959482 0.149452175 . . 78 123 LYS N 15.48989599 0.101369779 . . 79 124 THR N 13.99982953 0.099806005 . . 80 125 PHE N 3.548574315 0.009341245 . . 81 128 ILE N 17.2260504 0.18470252 . . 82 129 CYS N 15.91963025 0.179697091 . . 83 130 LYS N 15.69797216 0.127956545 . . 84 131 ARG N 15.73052906 0.117945115 . . 85 133 TYR N 15.23797004 0.108322991 . . 86 134 VAL N 12.01925041 0.088788119 . . stop_ save_ save_apo_LangCRD_R2_750 _Saveframe_category T2_relaxation _Details . loop_ _Software_label $SPARKY $NMRPipe $relax stop_ loop_ _Sample_label $apo_LangCRD stop_ _Sample_conditions_label $apo_conditions _Spectrometer_frequency_1H 750 _T2_coherence_type S(+,-) _T2_value_units s-1 _Mol_system_component_name CRD _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 8 GLY N 11.33592296 0.110588796 . . 2 9 TRP N 13.41283616 0.076788492 . . 3 10 LYS N 15.68268134 0.13612223 . . 4 11 TYR N 14.43571008 0.137071141 . . 5 12 PHE N 15.05468603 0.108011279 . . 6 13 LYS N 15.52883383 0.12924102 . . 7 14 GLY N 15.08521443 0.14639316 . . 8 16 PHE N 15.73759529 0.168683174 . . 9 17 TYR N 16.19347955 0.18972854 . . 10 18 TYR N 15.66005841 0.173898265 . . 11 20 SER N 17.06079614 0.137376992 . . 12 22 ILE N 15.99526087 0.117114472 . . 13 24 LYS N 15.10702525 0.095993927 . . 14 25 THR N 15.16256737 0.101715928 . . 15 27 TYR N 16.93517206 0.305216341 . . 16 28 SER N 17.37661494 0.135703939 . . 17 29 ALA N 19.34621307 0.158107671 . . 18 31 GLN N 18.29722117 0.099516242 . . 19 32 PHE N 11.41143658 0.046962096 . . 20 33 CYS N 19.02235489 0.131740277 . . 21 34 VAL N 18.66353424 0.16083428 . . 22 35 SER N 18.26297035 0.117501739 . . 23 36 ARG N 18.12928043 0.117400692 . . 24 37 ASN N 10.50079636 0.042786978 . . 25 38 SER N 15.28402558 0.085103816 . . 26 39 HIS N 13.56817124 0.086750863 . . 27 40 LEU N 15.30984061 0.144898579 . . 28 42 SER N 18.76231688 0.281995125 . . 29 44 THR N 15.76905286 0.133145711 . . 30 45 SER N 15.172037 0.071199793 . . 31 46 GLU N 15.8517295 0.250105324 . . 32 48 GLU N 16.02109839 0.105017546 . . 33 50 GLU N 14.91753618 0.087432641 . . 34 51 PHE N 16.82736059 0.100358508 . . 35 53 TYR N 17.39330319 0.10327059 . . 36 54 LYS N 16.56071688 0.108929277 . . 37 56 ALA N 15.78268225 0.106345497 . . 38 57 GLY N 14.09518294 0.114839569 . . 39 58 GLY N 15.16896774 0.11594097 . . 40 59 LEU N 17.8382844 0.104861546 . . 41 60 ILE N 16.5332549 0.127207959 . . 42 61 TYR N 15.65241185 0.140201548 . . 43 62 TRP N 15.32427721 0.188599557 . . 44 63 ILE N 17.10039809 0.236268475 . . 45 64 GLY N 16.5193784 0.250380357 . . 46 65 LEU N 14.9292482 0.13689693 . . 47 66 THR N 16.95912357 0.172721906 . . 48 67 LYS N 19.68760962 0.370209012 . . 49 69 GLY N 7.253468026 0.036896408 . . 50 70 MET N 10.53320733 0.042246935 . . 51 71 GLU N 10.0068219 0.030410933 . . 52 72 GLY N 8.89738488 0.035604243 . . 53 74 TRP N 9.475883077 0.138576692 . . 54 75 SER N 15.47968011 0.188410293 . . 55 76 TRP N 18.61500503 0.241410751 . . 56 77 VAL N 16.05301444 0.156409452 . . 57 78 ASP N 11.19095523 0.040785936 . . 58 80 THR N 14.71383788 0.096755431 . . 59 82 PHE N 14.86258098 0.09821269 . . 60 83 ASN N 14.98950585 0.144887687 . . 61 84 LYS N 15.27851361 0.221638386 . . 62 85 VAL N 14.06478556 0.058489827 . . 63 86 GLN N 14.92824261 0.088811749 . . 64 87 SER N 13.8343032 0.091009221 . . 65 88 ALA N 15.73423941 0.09844724 . . 66 89 ARG N 13.79823393 0.095925033 . . 67 90 PHE N 15.1318417 0.132373182 . . 68 91 TRP N 16.43847231 0.125881771 . . 69 92 ILE N 17.00122964 0.29917274 . . 70 94 GLY N 15.20735899 0.183448831 . . 71 95 GLU N 18.09831537 0.194052653 . . 72 100 GLY N 7.69225344 0.102336954 . . 73 101 ASN N 12.2577075 0.176922366 . . 74 102 ASN N 9.102795732 0.118518784 . . 75 107 ASN N 17.73208563 0.298134682 . . 76 109 LYS N 15.9999071 0.216925939 . . 77 110 ALA N 12.64473394 0.091667947 . . 78 113 LEU N 15.44341811 0.083791444 . . 79 114 GLN N 14.70078943 0.103955067 . . 80 115 ALA N 13.96870906 0.145191877 . . 81 116 TRP N 16.36280246 0.153946504 . . 82 124 THR N 15.41296315 0.078158194 . . 83 125 PHE N 13.61942333 0.124243658 . . 84 126 LEU N 15.75022466 0.14984268 . . 85 128 ILE N 17.41432677 0.151287833 . . 86 129 CYS N 15.55299071 0.153381743 . . 87 130 LYS N 15.83998159 0.122577421 . . 88 131 ARG N 16.11813867 0.170554208 . . 89 133 TYR N 17.57408716 0.222537369 . . 90 134 VAL N 13.75333103 0.123215131 . . stop_ save_ save_apo_LangCRD_hNOE_600 _Saveframe_category heteronuclear_NOE _Details . loop_ _Software_label $SPARKY $NMRPipe $relax stop_ loop_ _Experiment_label '2D 1H-15N HSQC hNOE' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $apo_conditions _Spectrometer_frequency_1H 600 _Mol_system_component_name CRD _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak height' _NOE_reference_value 230000 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 8 GLY 0.517027197 0.013736954 9 TRP 0.626791828 0.008135324 10 LYS 0.749867741 0.012285195 11 TYR 0.747242698 0.013798113 12 PHE 0.841418909 0.010882442 13 LYS 0.817405237 0.011478355 14 GLY 0.802957328 0.014374204 16 PHE 0.844349899 0.015747683 17 TYR 0.802205619 0.014876335 18 TYR 0.830966552 0.014229802 20 SER 0.809106803 0.012154806 22 ILE 0.761034044 0.012242708 24 LYS 0.79982563 0.011148273 25 THR 0.811262956 0.010848191 27 TYR 0.842316802 0.017234392 28 SER 0.8090204 0.011903302 29 ALA 0.818931032 0.010301886 31 GLN 0.803325118 0.009556868 33 CYS 0.816152354 0.010055259 34 VAL 0.839948947 0.010728255 35 SER 0.82727111 0.010291859 36 ARG 0.795531567 0.010442598 37 ASN 0.796215677 0.009706449 38 SER 0.827153399 0.009796235 39 HIS 0.773703247 0.010437469 40 LEU 0.836805569 0.013542112 42 SER 0.807290989 0.017658087 44 THR 0.797399992 0.013283883 45 SER 0.811263042 0.008674614 46 GLU 0.77627386 0.020626846 48 GLU 0.838315275 0.011733346 50 GLU 0.816950939 0.010637197 51 PHE 0.80873848 0.010251554 53 TYR 0.824383368 0.009471437 54 LYS 0.817300974 0.011665058 56 ALA 0.79422018 0.012086244 57 GLY 0.792434083 0.01412414 58 GLY 0.762281495 0.011619559 59 LEU 0.821719632 0.010782761 60 ILE 0.779255774 0.011421002 61 TYR 0.798456857 0.013573094 62 TRP 0.821911211 0.017663709 63 ILE 0.821584031 0.018745399 64 GLY 0.833810265 0.020689938 65 LEU 0.81531479 0.013463907 66 THR 0.803259658 0.015353833 67 LYS 0.751183975 0.015264329 69 GLY 0.090623272 0.006934668 70 MET 0.484378292 0.008340415 71 GLU 0.424774973 0.006064962 72 GLY 0.389717983 0.006702036 74 TRP 0.540639073 0.029664403 76 TRP 0.787041052 0.014507724 77 VAL 0.792884111 0.013740056 78 ASP 0.55031477 0.005491828 80 THR 0.792777855 0.010147721 82 PHE 0.799162882 0.010317114 83 ASN 0.724976622 0.013641671 84 LYS 0.704313463 0.018394843 85 VAL 0.663840346 0.00855737 86 GLN 0.728445772 0.009741084 87 SER 0.687981468 0.011137256 88 ALA 0.751738591 0.010688795 89 ARG 0.65578604 0.011822912 90 PHE 0.756656486 0.013494791 91 TRP 0.819216698 0.012118184 92 ILE 0.836630132 0.022854443 95 GLU 0.835030282 0.014025667 100 GLY 0.463737861 0.008092893 101 ASN 0.549267424 0.010025404 102 ASN 0.21072949 0.020996373 107 ASN 0.814742709 0.016441158 109 LYS 0.799299583 0.018419099 110 ALA 0.659965147 0.011823138 113 LEU 0.805068876 0.010509926 114 GLN 0.764610666 0.012724957 115 ALA 0.728882969 0.013617388 116 TRP 0.831309952 0.01382537 124 THR 0.778809056 0.009426374 125 PHE 0.808859306 0.011783041 126 LEU 0.781638625 0.013761469 128 ILE 0.890235234 0.017707389 129 CYS 0.794844547 0.012224539 130 LYS 0.840965989 0.012137877 131 ARG 0.790078233 0.012185657 133 TYR 0.756188712 0.015060692 134 VAL 0.541983477 0.012187274 stop_ save_ save_apo_LangCRD_hNOE_750 _Saveframe_category heteronuclear_NOE _Details . loop_ _Software_label $SPARKY $NMRPipe $relax stop_ loop_ _Experiment_label '2D 1H-15N HSQC hNOE' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $apo_conditions _Spectrometer_frequency_1H 750 _Mol_system_component_name CRD _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak height' _NOE_reference_value 230000 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 8 GLY 0.608265917 0.014423414 9 TRP 0.735588311 0.012509374 10 LYS 0.79890254 0.017564724 11 TYR 0.774351137 0.014662729 12 PHE 0.839559865 0.014491357 13 LYS 0.850814285 0.016788865 14 GLY 0.822131944 0.018373623 16 PHE 0.844397504 0.016805503 17 TYR 0.84614207 0.020396344 18 TYR 0.845572906 0.019838337 20 SER 0.857854088 0.015859946 22 ILE 0.779344055 0.016270355 24 LYS 0.796681317 0.014355047 25 THR 0.836374844 0.015282936 27 TYR 0.845762472 0.025595556 28 SER 0.820537722 0.016576102 29 ALA 0.83184411 0.014209303 31 GLN 0.855072762 0.012566154 32 PHE 0.89988708 0.014198359 33 CYS 0.84148155 0.013976003 34 VAL 0.857565069 0.014798212 35 SER 0.881685751 0.014946501 36 ARG 0.837842518 0.014030981 37 ASN 0.848505128 0.013632372 38 SER 0.839850828 0.011909108 39 HIS 0.811485526 0.013356427 40 LEU 0.850284253 0.019717708 42 SER 0.863818537 0.026298605 44 THR 0.814664701 0.019026495 45 SER 0.827709718 0.011724731 46 GLU 0.86439567 0.031795215 48 GLU 0.871676557 0.015920565 50 GLU 0.809508552 0.013124716 51 PHE 0.860554708 0.014125995 53 TYR 0.861865796 0.012707854 54 LYS 0.831413943 0.015896614 56 ALA 0.849387758 0.017655033 57 GLY 0.822340826 0.0182888 58 GLY 0.816403131 0.017796519 59 LEU 0.842291084 0.014952531 60 ILE 0.846399281 0.01682534 61 TYR 0.832127587 0.018768772 62 TRP 0.838505492 0.024512174 63 ILE 0.872243628 0.025553222 64 GLY 0.899981542 0.027536367 65 LEU 0.875330206 0.01841971 66 THR 0.818318673 0.018908868 67 LYS 0.820218678 0.022579916 69 GLY 0.249174625 0.010300798 70 MET 0.550880477 0.012013919 71 GLU 0.516316553 0.009349289 72 GLY 0.4975697 0.010183392 74 TRP 0.713225107 0.048243467 75 SER 0.821692113 0.020960304 76 TRP 0.807368814 0.022100676 77 VAL 0.867050137 0.020221983 78 ASP 0.560239312 0.008758168 80 THR 0.855529177 0.014888281 82 PHE 0.836021399 0.015287187 83 ASN 0.771677561 0.020533248 84 LYS 0.731706773 0.024727158 85 VAL 0.719509505 0.012248168 86 GLN 0.761556106 0.015018779 87 SER 0.756879799 0.015588878 88 ALA 0.807657704 0.015715219 89 ARG 0.700520662 0.017158663 90 PHE 0.772984409 0.018268035 91 TRP 0.811166384 0.017085251 92 ILE 0.838092772 0.031663721 94 GLY 0.806205567 0.02223052 95 GLU 0.758546944 0.017044465 100 GLY 0.572564534 0.012354084 101 ASN 0.606254688 0.01361772 102 ASN 0.47262194 0.032103541 107 ASN 0.899242375 0.025012529 109 LYS 0.820619626 0.026208847 110 ALA 0.707828628 0.016747016 113 LEU 0.819410305 0.015336636 114 GLN 0.815180743 0.018238607 115 ALA 0.782226847 0.022634678 116 TRP 0.818854132 0.019966354 124 THR 0.81781586 0.012820131 125 PHE 0.809406143 0.016940189 126 LEU 0.844386355 0.017925566 128 ILE 0.884902522 0.020393193 129 CYS 0.857851295 0.018121182 130 LYS 0.841824776 0.016493692 131 ARG 0.86895519 0.017150215 133 TYR 0.765249625 0.017819564 134 VAL 0.606412308 0.01350311 stop_ save_ save_holo_LangCRD_hNOE_600 _Saveframe_category heteronuclear_NOE _Details . loop_ _Software_label $SPARKY $NMRPipe $relax stop_ loop_ _Experiment_label '2D 1H-15N HSQC hNOE' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $holo_conditions _Spectrometer_frequency_1H 600 _Mol_system_component_name CRD _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak height' _NOE_reference_value 230000 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 8 GLY 0.53600345 0.014927432 9 TRP 0.636534751 0.008040506 10 LYS 0.781613204 0.011793837 11 TYR 0.722994848 0.01433578 12 PHE 0.809697603 0.01013418 13 LYS 0.795318199 0.010641545 14 GLY 0.790872117 0.012711941 15 ASN 0.807226613 0.008871402 16 PHE 0.783544816 0.014886924 17 TYR 0.817920345 0.014350106 19 PHE 0.805269995 0.012880108 20 SER 0.814610784 0.0114202 22 ILE 0.771468197 0.011230452 24 LYS 0.804238854 0.010933825 25 THR 0.83197229 0.013702649 27 TYR 0.714390722 0.026480225 28 SER 0.81589431 0.013290205 29 ALA 0.8162302 0.011035103 30 GLU 0.820179502 0.01082234 31 GLN 0.817387624 0.012133628 33 CYS 0.844532177 0.01032275 34 VAL 0.838609423 0.010685693 35 SER 0.799545881 0.011798435 37 ASN 0.814667308 0.009997681 38 SER 0.827195824 0.009882363 39 HIS 0.775969519 0.010620916 40 LEU 0.810437381 0.012823628 42 SER 0.78529822 0.013656907 44 THR 0.797018851 0.013141915 45 SER 0.801217857 0.008303799 46 GLU 0.815698904 0.015015708 47 SER 0.800579311 0.00989906 48 GLU 0.834335407 0.010770067 50 GLU 0.811325869 0.009757811 51 PHE 0.81919563 0.009479798 53 TYR 0.838572955 0.008608999 54 LYS 0.811780688 0.009876212 55 THR 0.815318252 0.010072386 57 GLY 0.772821558 0.010486053 58 GLY 0.731305894 0.010303934 60 ILE 0.779053573 0.010903608 61 TYR 0.838008113 0.013515547 62 TRP 0.835124935 0.012828374 63 ILE 0.818637454 0.014893169 64 GLY 0.81974252 0.014902322 65 LEU 0.819772454 0.012766929 66 THR 0.813603795 0.01063964 67 LYS 0.77729177 0.015822856 68 ALA 0.5215952 0.011074371 69 GLY 0.22691585 0.007501574 70 MET 0.411640456 0.007608018 71 GLU 0.366830245 0.007592963 72 GLY 0.434906041 0.007931877 74 TRP 0.649947705 0.011447768 76 TRP 0.805186962 0.011272367 77 VAL 0.826976413 0.012784095 78 ASP 0.776057254 0.008960088 80 THR 0.884889567 0.010565468 82 PHE 0.797646377 0.00997409 83 ASN 0.725889256 0.009975753 84 LYS 0.734308459 0.017238476 85 VAL 0.675688377 0.008096377 86 GLN 0.730129429 0.008471474 87 SER 0.671819069 0.008416518 88 ALA 0.75877731 0.007974858 89 ARG 0.670435608 0.008533905 90 PHE 0.778938809 0.010047433 91 TRP 0.787802803 0.008130765 94 GLY 0.791213294 0.010997666 95 GLU 0.822938757 0.010275934 107 ASN 0.824232672 0.01211984 109 LYS 0.816802185 0.01335285 110 ALA 0.680456029 0.00917427 113 LEU 0.755120452 0.008796983 114 GLN 0.797522529 0.010315077 115 ALA 0.739130429 0.011393887 116 TRP 0.829864155 0.012058669 123 LYS 0.822838911 0.011634057 124 THR 0.792327877 0.009189811 125 PHE -0.783484467 0.005816014 128 ILE 0.847554551 0.01306718 129 CYS 0.861229821 0.014219087 130 LYS 0.818422951 0.011396685 131 ARG 0.82093723 0.011607674 133 TYR 0.743315262 0.012640948 134 VAL 0.523136112 0.01333169 stop_ save_ save_holo_LangCRD_hNOE_750 _Saveframe_category heteronuclear_NOE _Details . loop_ _Software_label $SPARKY $NMRPipe $relax stop_ loop_ _Experiment_label '2D 1H-15N HSQC hNOE' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $holo_conditions _Spectrometer_frequency_1H 750 _Mol_system_component_name CRD _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak height' _NOE_reference_value 230000 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 8 GLY 0.608265917 0.014423414 9 TRP 0.735588311 0.012509374 10 LYS 0.79890254 0.017564724 11 TYR 0.774351137 0.014662729 12 PHE 0.839559865 0.014491357 13 LYS 0.850814285 0.016788865 14 GLY 0.822131944 0.018373623 16 PHE 0.844397504 0.016805503 17 TYR 0.84614207 0.020396344 18 TYR 0.845572906 0.019838337 20 SER 0.857854088 0.015859946 22 ILE 0.779344055 0.016270355 24 LYS 0.796681317 0.014355047 25 THR 0.836374844 0.015282936 27 TYR 0.845762472 0.025595556 28 SER 0.820537722 0.016576102 29 ALA 0.83184411 0.014209303 31 GLN 0.855072762 0.012566154 32 PHE 0.89988708 0.014198359 33 CYS 0.84148155 0.013976003 34 VAL 0.857565069 0.014798212 35 SER 0.881685751 0.014946501 36 ARG 0.837842518 0.014030981 37 ASN 0.848505128 0.013632372 38 SER 0.839850828 0.011909108 39 HIS 0.811485526 0.013356427 40 LEU 0.850284253 0.019717708 42 SER 0.863818537 0.026298605 44 THR 0.814664701 0.019026495 45 SER 0.827709718 0.011724731 46 GLU 0.86439567 0.031795215 48 GLU 0.871676557 0.015920565 50 GLU 0.809508552 0.013124716 51 PHE 0.860554708 0.014125995 53 TYR 0.861865796 0.012707854 54 LYS 0.831413943 0.015896614 56 ALA 0.849387758 0.017655033 57 GLY 0.822340826 0.0182888 58 GLY 0.816403131 0.017796519 59 LEU 0.842291084 0.014952531 60 ILE 0.846399281 0.01682534 61 TYR 0.832127587 0.018768772 62 TRP 0.838505492 0.024512174 63 ILE 0.872243628 0.025553222 64 GLY 0.899981542 0.027536367 65 LEU 0.875330206 0.01841971 66 THR 0.818318673 0.018908868 67 LYS 0.820218678 0.022579916 69 GLY 0.249174625 0.010300798 70 MET 0.550880477 0.012013919 71 GLU 0.516316553 0.009349289 72 GLY 0.4975697 0.010183392 74 TRP 0.713225107 0.048243467 75 SER 0.821692113 0.020960304 76 TRP 0.807368814 0.022100676 77 VAL 0.867050137 0.020221983 78 ASP 0.560239312 0.008758168 80 THR 0.855529177 0.014888281 82 PHE 0.836021399 0.015287187 83 ASN 0.771677561 0.020533248 84 LYS 0.731706773 0.024727158 85 VAL 0.719509505 0.012248168 86 GLN 0.761556106 0.015018779 87 SER 0.756879799 0.015588878 88 ALA 0.807657704 0.015715219 89 ARG 0.700520662 0.017158663 90 PHE 0.772984409 0.018268035 91 TRP 0.811166384 0.017085251 92 ILE 0.838092772 0.031663721 94 GLY 0.806205567 0.02223052 95 GLU 0.758546944 0.017044465 100 GLY 0.572564534 0.012354084 101 ASN 0.606254688 0.01361772 102 ASN 0.47262194 0.032103541 107 ASN 0.899242375 0.025012529 109 LYS 0.820619626 0.026208847 110 ALA 0.707828628 0.016747016 113 LEU 0.819410305 0.015336636 114 GLN 0.815180743 0.018238607 115 ALA 0.782226847 0.022634678 116 TRP 0.818854132 0.019966354 124 THR 0.81781586 0.012820131 125 PHE 0.809406143 0.016940189 126 LEU 0.844386355 0.017925566 128 ILE 0.884902522 0.020393193 129 CYS 0.857851295 0.018121182 130 LYS 0.841824776 0.016493692 131 ARG 0.86895519 0.017150215 133 TYR 0.765249625 0.017819564 134 VAL 0.606412308 0.01350311 stop_ save_