data_17783 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the SPOR domain from E. coli DamX ; _BMRB_accession_number 17783 _BMRB_flat_file_name bmr17783.str _Entry_type original _Submission_date 2011-07-15 _Accession_date 2011-07-15 _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 Williams Kyle B. . 2 Arends S.J. Ryan . 3 Popham David L. . 4 Fowler C. Andrew . 5 Weiss David S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 618 "13C chemical shifts" 457 "15N chemical shifts" 114 "T1 relaxation values" 94 "T2 relaxation values" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-01-30 update BMRB 'update entry citation' 2012-07-17 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Nuclear Magnetic Resonance Solution Structure of the Peptidoglycan-Binding SPOR Domain from Escherichia coli DamX: Insights into Septal Localization' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23290046 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Williams Kyle B. . 2 Yahashiri Atsushi . . 3 Arends S.J. Ryan . 4 Popham David L. . 5 Fowler C. Andrew . 6 Weiss David S. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 52 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 627 _Page_last 639 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'DamX SPOR domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'DamX SPOR domain' $DamX_SPOR_domain_polypeptide stop_ _System_molecular_weight 11876 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_DamX_SPOR_domain_polypeptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DamX_SPOR_domain_polypeptide _Molecular_mass 11876.272 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 106 _Mol_residue_sequence ; MRGSHHHHHHGSNNNGSLKS APSSHYTLQLSSSSNYDNLN GWAKKENLKNYVVYETTRNG QPWYVLVSGVYASKEEAKKA VSTLPADVQAKNPWAKPLRQ VQADLK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 323 MET 2 324 ARG 3 325 GLY 4 326 SER 5 327 HIS 6 328 HIS 7 329 HIS 8 330 HIS 9 331 HIS 10 332 HIS 11 333 GLY 12 334 SER 13 335 ASN 14 336 ASN 15 337 ASN 16 338 GLY 17 339 SER 18 340 LEU 19 341 LYS 20 342 SER 21 343 ALA 22 344 PRO 23 345 SER 24 346 SER 25 347 HIS 26 348 TYR 27 349 THR 28 350 LEU 29 351 GLN 30 352 LEU 31 353 SER 32 354 SER 33 355 SER 34 356 SER 35 357 ASN 36 358 TYR 37 359 ASP 38 360 ASN 39 361 LEU 40 362 ASN 41 363 GLY 42 364 TRP 43 365 ALA 44 366 LYS 45 367 LYS 46 368 GLU 47 369 ASN 48 370 LEU 49 371 LYS 50 372 ASN 51 373 TYR 52 374 VAL 53 375 VAL 54 376 TYR 55 377 GLU 56 378 THR 57 379 THR 58 380 ARG 59 381 ASN 60 382 GLY 61 383 GLN 62 384 PRO 63 385 TRP 64 386 TYR 65 387 VAL 66 388 LEU 67 389 VAL 68 390 SER 69 391 GLY 70 392 VAL 71 393 TYR 72 394 ALA 73 395 SER 74 396 LYS 75 397 GLU 76 398 GLU 77 399 ALA 78 400 LYS 79 401 LYS 80 402 ALA 81 403 VAL 82 404 SER 83 405 THR 84 406 LEU 85 407 PRO 86 408 ALA 87 409 ASP 88 410 VAL 89 411 GLN 90 412 ALA 91 413 LYS 92 414 ASN 93 415 PRO 94 416 TRP 95 417 ALA 96 418 LYS 97 419 PRO 98 420 LEU 99 421 ARG 100 422 GLN 101 423 VAL 102 424 GLN 103 425 ALA 104 426 ASP 105 427 LEU 106 428 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2LFV "Solution Structure Of The Spor Domain From E. Coli Damx" 100.00 106 100.00 100.00 6.00e-70 DBJ BAB37653 "putative membrane protein DamX [Escherichia coli O157:H7 str. Sakai]" 87.74 428 98.92 98.92 1.00e-57 DBJ BAE77903 "hypothetical protein [Escherichia coli str. K12 substr. W3110]" 87.74 428 98.92 98.92 8.90e-58 DBJ BAG79173 "conserved hypothetical protein [Escherichia coli SE11]" 87.74 428 98.92 98.92 8.35e-58 DBJ BAI27646 "conserved predicted protein [Escherichia coli O26:H11 str. 11368]" 87.74 428 98.92 98.92 1.29e-57 DBJ BAI32816 "conserved predicted protein [Escherichia coli O103:H2 str. 12009]" 87.74 428 97.85 97.85 2.00e-56 EMBL CAA33253 "urf-74.3 protein (AA 1-427) [Escherichia coli K-12]" 87.74 427 97.85 97.85 2.93e-56 EMBL CAP77835 "Protein damX [Escherichia coli LF82]" 87.74 428 98.92 98.92 1.10e-57 EMBL CAQ33709 "cell division protein DamX [Escherichia coli BL21(DE3)]" 87.74 428 98.92 98.92 1.29e-57 EMBL CAR00327 "conserved hypothetical protein [Escherichia coli IAI1]" 87.74 428 98.92 98.92 1.58e-57 EMBL CAR04988 "conserved hypothetical protein [Escherichia coli S88]" 87.74 428 98.92 98.92 1.10e-57 GB AAA58185 "damX [Escherichia coli str. K-12 substr. MG1655]" 87.74 428 98.92 98.92 8.90e-58 GB AAC76413 "cell division protein that binds to the septal ring [Escherichia coli str. K-12 substr. MG1655]" 87.74 428 98.92 98.92 8.90e-58 GB AAG58488 "putative membrane protein; interferes with cell division [Escherichia coli O157:H7 str. EDL933]" 87.74 428 98.92 98.92 1.00e-57 GB AAN44868 "putative membrane protein [Shigella flexneri 2a str. 301]" 87.74 430 98.92 98.92 1.09e-57 GB AAN82596 "DamX protein [Escherichia coli CFT073]" 87.74 428 98.92 98.92 8.90e-58 REF NP_312257 "hypothetical protein ECs4230 [Escherichia coli O157:H7 str. Sakai]" 87.74 428 98.92 98.92 1.00e-57 REF NP_417847 "cell division protein that binds to the septal ring [Escherichia coli str. K-12 substr. MG1655]" 87.74 428 98.92 98.92 8.90e-58 REF NP_709161 "cell division protein DamX [Shigella flexneri 2a str. 301]" 87.74 430 98.92 98.92 1.09e-57 REF WP_000343127 "MULTISPECIES: cell division protein DamX [Escherichia]" 87.74 432 98.92 98.92 1.53e-57 REF WP_000343163 "cell division protein DamX [Escherichia coli]" 87.74 425 98.92 98.92 7.41e-58 SP P11557 "RecName: Full=Cell division protein DamX" 87.74 428 98.92 98.92 8.90e-58 SP Q8X826 "RecName: Full=Cell division protein DamX" 87.74 428 98.92 98.92 1.00e-57 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $DamX_SPOR_domain_polypeptide 'E. coli' 562 Bacteria . Escherichia coli 'K12 MG1655' damX 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 $DamX_SPOR_domain_polypeptide 'recombinant technology' . Escherichia coli BL21(DE3) pQE80L stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N_DamX _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DamX_SPOR_domain_polypeptide 0.7 mM '[U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % '[U-99% 2H]' 'potassium phosphate' 50 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' stop_ save_ save_13C-15N_DamX_in_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DamX_SPOR_domain_polypeptide 0.7 mM '[U-99% 13C; U-99% 15N]' D2O 100 % '[U-99% 2H]' 'potassium phosphate' 50 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' stop_ save_ save_13C-15N_DamX _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DamX_SPOR_domain_polypeptide 0.7 mM '[U-99% 13C; U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % '[U-99% 2H]' 'potassium phosphate' 50 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' stop_ save_ save_15N_DamX_aligned _Saveframe_category sample _Sample_type bicelle _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DamX_SPOR_domain_polypeptide 0.7 mM '[U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % '[U-99% 2H]' 'potassium phosphate' 50 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' PEG(C12E5):n-hexanol 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'peak picking' processing stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 2.1B loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_CCPN_Analysis _Saveframe_category software _Name CCPN_Analysis _Version 1.0.15 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Curvefit _Saveframe_category software _Name CurveFit _Version . loop_ _Vendor _Address _Electronic_address Palmer . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.23 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version 3.5.4 loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'structure analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N_DamX save_ save_2D_1H-13C_HMQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $13C-15N_DamX_in_D2O save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $13C-15N_DamX save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $13C-15N_DamX save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $13C-15N_DamX save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $13C-15N_DamX save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $13C-15N_DamX save_ save_3D_HN(CA)CO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $13C-15N_DamX save_ save_3D_1H-15N_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $15N_DamX save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N_DamX save_ save_2D_DQF-COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $13C-15N_DamX_in_D2O save_ save_2D_1H-1H_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $13C-15N_DamX_in_D2O save_ save_2D_1H-1H_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $13C-15N_DamX_in_D2O save_ save_3D_C(CO)NH_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $13C-15N_DamX save_ save_3D_H(CCO)NH_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $13C-15N_DamX save_ save_(HB)CB(CGCD)HE_16 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCD)HE _Sample_label $13C-15N_DamX_in_D2O save_ save_(HB)CB(CGCDCE)HE_17 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCDCE)HE _Sample_label $13C-15N_DamX_in_D2O save_ save_3D_1H-13C_NOESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $13C-15N_DamX_in_D2O save_ save_3D_1H-13C_NOESY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $13C-15N_DamX save_ save_3D_HCCH-TOCSY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $13C-15N_DamX_in_D2O save_ save_2D_1H-15N_IPAP_HSQC_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP HSQC' _Sample_label $15N_DamX save_ save_2D_1H-15N_IPAP_HSQC_22 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP HSQC' _Sample_label $15N_DamX_aligned save_ save_2D_15N_T1_23 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N T1' _Sample_label $15N_DamX save_ save_2D_15N_T2_24 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N T2' _Sample_label $15N_DamX save_ save_2D_{1H}-15N_NOE_25 _Saveframe_category NMR_applied_experiment _Experiment_name '2D {1H}-15N NOE' _Sample_label $15N_DamX save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 water C 13 protons ppm 4.773 na indirect . . . 0.25144953 water H 1 protons ppm 4.773 internal direct . . . 1.0 water N 15 protons ppm 4.773 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HMQC' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HN(CA)CO' '3D 1H-15N TOCSY' '3D C(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $15N_DamX $13C-15N_DamX_in_D2O $13C-15N_DamX stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'DamX SPOR domain' _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 1 323 1 MET H H 8.453 0.007 1 2 323 1 MET HA H 4.494 0.009 1 3 323 1 MET HB2 H 2.076 0.029 2 4 323 1 MET HB3 H 2.057 0.032 2 5 323 1 MET HG2 H 2.558 0.017 2 6 323 1 MET HG3 H 2.506 0.024 2 7 323 1 MET C C 176.466 0.000 1 8 323 1 MET CA C 55.366 0.068 1 9 323 1 MET CB C 32.484 0.052 1 10 323 1 MET CG C 32.113 0.077 1 11 323 1 MET N N 121.199 0.069 1 12 324 2 ARG H H 8.373 0.005 1 13 324 2 ARG HA H 4.344 0.012 1 14 324 2 ARG HB2 H 1.818 0.019 2 15 324 2 ARG HB3 H 1.791 0.015 2 16 324 2 ARG HG2 H 1.628 0.008 1 17 324 2 ARG HG3 H 1.628 0.008 1 18 324 2 ARG HD2 H 3.149 0.012 1 19 324 2 ARG HD3 H 3.149 0.012 1 20 324 2 ARG C C 176.887 0.000 1 21 324 2 ARG CA C 56.505 0.102 1 22 324 2 ARG CB C 30.734 0.074 1 23 324 2 ARG CG C 27.030 0.083 1 24 324 2 ARG CD C 43.224 0.083 1 25 324 2 ARG N N 121.883 0.032 1 26 325 3 GLY H H 8.683 0.004 1 27 325 3 GLY HA2 H 3.951 0.014 2 28 325 3 GLY HA3 H 3.950 0.013 2 29 325 3 GLY C C 174.037 0.000 1 30 325 3 GLY CA C 45.228 0.045 1 31 325 3 GLY N N 111.231 0.030 1 32 326 4 SER H H 8.237 0.006 1 33 326 4 SER HA H 4.377 0.013 1 34 326 4 SER HB2 H 3.754 0.014 1 35 326 4 SER HB3 H 3.754 0.014 1 36 326 4 SER C C 174.454 0.000 1 37 326 4 SER CA C 58.315 0.032 1 38 326 4 SER CB C 63.902 0.041 1 39 326 4 SER N N 115.541 0.040 1 40 327 5 HIS HD2 H 6.951 0.016 1 41 327 5 HIS HE1 H 8.013 0.014 1 42 327 5 HIS CD2 C 119.705 0.000 1 43 328 6 HIS HD2 H 6.951 0.016 1 44 328 6 HIS HE1 H 8.013 0.014 1 45 328 6 HIS CD2 C 119.705 0.000 1 46 329 7 HIS HD2 H 6.951 0.016 1 47 329 7 HIS HE1 H 8.013 0.014 1 48 329 7 HIS CD2 C 119.705 0.000 1 49 330 8 HIS HD2 H 6.951 0.016 1 50 330 8 HIS HE1 H 8.013 0.014 1 51 330 8 HIS CD2 C 119.705 0.000 1 52 331 9 HIS HD2 H 6.951 0.015 1 53 331 9 HIS HE1 H 8.013 0.014 1 54 331 9 HIS CD2 C 119.705 0.000 1 55 332 10 HIS HA H 4.580 0.016 1 56 332 10 HIS HB2 H 3.012 0.021 1 57 332 10 HIS HB3 H 3.012 0.021 1 58 332 10 HIS HD2 H 7.023 0.017 1 59 332 10 HIS HE1 H 8.055 0.006 1 60 332 10 HIS C C 175.292 0.008 1 61 332 10 HIS CA C 55.946 0.079 1 62 332 10 HIS CB C 30.123 0.158 1 63 332 10 HIS CD2 C 119.933 0.077 1 64 332 10 HIS CE1 C 137.418 0.030 1 65 333 11 GLY H H 8.540 0.014 1 66 333 11 GLY HA2 H 3.986 0.021 2 67 333 11 GLY HA3 H 3.984 0.021 2 68 333 11 GLY C C 174.126 0.004 1 69 333 11 GLY CA C 45.327 0.092 1 70 333 11 GLY N N 110.527 0.038 1 71 334 12 SER H H 8.356 0.011 1 72 334 12 SER HA H 4.436 0.010 1 73 334 12 SER HB2 H 3.868 0.017 2 74 334 12 SER HB3 H 3.844 0.020 2 75 334 12 SER C C 174.538 0.010 1 76 334 12 SER CA C 58.486 0.083 1 77 334 12 SER CB C 63.927 0.093 1 78 334 12 SER N N 115.752 0.052 1 79 335 13 ASN H H 8.575 0.003 1 80 335 13 ASN HA H 4.729 0.016 1 81 335 13 ASN HB2 H 2.827 0.024 2 82 335 13 ASN HB3 H 2.752 0.022 2 83 335 13 ASN HD21 H 6.925 0.005 1 84 335 13 ASN HD22 H 7.599 0.007 1 85 335 13 ASN C C 175.116 0.024 1 86 335 13 ASN CA C 53.386 0.066 1 87 335 13 ASN CB C 38.668 0.092 1 88 335 13 ASN CG C 177.133 0.015 1 89 335 13 ASN N N 120.410 0.025 1 90 335 13 ASN ND2 N 112.796 0.266 1 91 336 14 ASN H H 8.447 0.008 1 92 336 14 ASN HA H 4.729 0.016 1 93 336 14 ASN HB2 H 2.827 0.024 2 94 336 14 ASN HB3 H 2.752 0.022 2 95 336 14 ASN HD21 H 6.925 0.005 1 96 336 14 ASN HD22 H 7.600 0.007 1 97 336 14 ASN C C 175.395 0.011 1 98 336 14 ASN CA C 53.385 0.061 1 99 336 14 ASN CB C 38.669 0.089 1 100 336 14 ASN CG C 177.133 0.015 1 101 336 14 ASN N N 119.094 0.127 1 102 336 14 ASN ND2 N 112.787 0.265 1 103 337 15 ASN H H 8.446 0.007 1 104 337 15 ASN HA H 4.534 0.012 1 105 337 15 ASN HB2 H 2.825 0.024 2 106 337 15 ASN HB3 H 2.753 0.022 2 107 337 15 ASN HD21 H 7.066 0.005 1 108 337 15 ASN HD22 H 7.512 0.007 1 109 337 15 ASN C C 176.390 0.003 1 110 337 15 ASN CA C 53.991 0.111 1 111 337 15 ASN CB C 38.621 0.092 1 112 337 15 ASN N N 118.915 0.076 1 113 337 15 ASN ND2 N 111.869 0.240 1 114 338 16 GLY H H 8.454 0.006 1 115 338 16 GLY HA2 H 3.891 0.020 2 116 338 16 GLY HA3 H 3.776 0.019 2 117 338 16 GLY C C 175.459 0.018 1 118 338 16 GLY CA C 46.752 0.053 1 119 338 16 GLY N N 108.851 0.048 1 120 339 17 SER H H 8.170 0.006 1 121 339 17 SER HA H 4.229 0.014 1 122 339 17 SER HB2 H 3.820 0.015 2 123 339 17 SER HB3 H 3.817 0.010 2 124 339 17 SER C C 175.869 0.012 1 125 339 17 SER CA C 59.759 0.082 1 126 339 17 SER CB C 62.973 0.106 1 127 339 17 SER N N 116.218 0.060 1 128 340 18 LEU H H 7.790 0.006 1 129 340 18 LEU HA H 4.002 0.006 1 130 340 18 LEU HB2 H 1.614 0.007 2 131 340 18 LEU HB3 H 1.206 0.012 2 132 340 18 LEU HG H 1.613 0.007 1 133 340 18 LEU HD1 H 0.695 0.019 2 134 340 18 LEU HD2 H 0.727 0.014 2 135 340 18 LEU C C 178.399 0.004 1 136 340 18 LEU CA C 57.151 0.084 1 137 340 18 LEU CB C 42.076 0.060 1 138 340 18 LEU CG C 27.682 0.073 1 139 340 18 LEU CD1 C 23.372 0.060 2 140 340 18 LEU CD2 C 26.070 0.077 2 141 340 18 LEU N N 121.515 0.070 1 142 341 19 LYS H H 7.893 0.003 1 143 341 19 LYS HA H 3.808 0.012 1 144 341 19 LYS HB2 H 1.792 0.020 2 145 341 19 LYS HB3 H 1.695 0.021 2 146 341 19 LYS HG2 H 1.397 0.015 2 147 341 19 LYS HG3 H 1.365 0.016 2 148 341 19 LYS HD2 H 1.610 0.013 2 149 341 19 LYS HD3 H 1.610 0.013 2 150 341 19 LYS HE2 H 2.884 0.011 2 151 341 19 LYS HE3 H 2.882 0.011 2 152 341 19 LYS C C 176.960 0.006 1 153 341 19 LYS CA C 59.192 0.106 1 154 341 19 LYS CB C 32.793 0.075 1 155 341 19 LYS CG C 25.662 0.079 1 156 341 19 LYS CD C 29.231 0.051 1 157 341 19 LYS CE C 41.886 0.084 1 158 341 19 LYS N N 117.145 0.042 1 159 342 20 SER H H 7.546 0.005 1 160 342 20 SER HA H 4.369 0.007 1 161 342 20 SER HB2 H 3.835 0.011 2 162 342 20 SER HB3 H 3.761 0.021 2 163 342 20 SER C C 173.735 0.025 1 164 342 20 SER CA C 58.141 0.085 1 165 342 20 SER CB C 63.900 0.108 1 166 342 20 SER N N 110.377 0.038 1 167 343 21 ALA H H 6.852 0.011 1 168 343 21 ALA HA H 4.362 0.006 1 169 343 21 ALA HB H 1.214 0.011 1 170 343 21 ALA C C 174.051 0.000 1 171 343 21 ALA CA C 50.572 0.057 1 172 343 21 ALA CB C 18.134 0.071 1 173 343 21 ALA N N 125.662 0.041 1 174 344 22 PRO HA H 4.238 0.012 1 175 344 22 PRO HB2 H 2.047 0.010 2 176 344 22 PRO HB3 H 1.180 0.018 2 177 344 22 PRO HG2 H 1.617 0.008 2 178 344 22 PRO HG3 H 1.237 0.013 2 179 344 22 PRO HD2 H 2.782 0.007 2 180 344 22 PRO HD3 H 3.619 0.009 2 181 344 22 PRO C C 178.184 0.000 1 182 344 22 PRO CA C 63.082 0.096 1 183 344 22 PRO CB C 31.604 0.073 1 184 344 22 PRO CG C 27.925 0.072 1 185 344 22 PRO CD C 50.298 0.079 1 186 345 23 SER H H 8.566 0.008 1 187 345 23 SER HA H 3.825 0.014 1 188 345 23 SER HB2 H 3.915 0.014 2 189 345 23 SER HB3 H 3.733 0.016 2 190 345 23 SER C C 174.231 0.022 1 191 345 23 SER CA C 60.892 0.110 1 192 345 23 SER CB C 63.223 0.100 1 193 345 23 SER N N 118.662 0.052 1 194 346 24 SER H H 7.675 0.007 1 195 346 24 SER HA H 4.383 0.014 1 196 346 24 SER HB2 H 4.227 0.013 2 197 346 24 SER HB3 H 3.866 0.013 2 198 346 24 SER C C 175.152 0.017 1 199 346 24 SER CA C 58.247 0.105 1 200 346 24 SER CB C 63.958 0.107 1 201 346 24 SER N N 111.938 0.047 1 202 347 25 HIS H H 7.628 0.007 1 203 347 25 HIS HA H 4.850 0.013 1 204 347 25 HIS HB2 H 3.218 0.014 2 205 347 25 HIS HB3 H 3.207 0.011 2 206 347 25 HIS HD2 H 6.766 0.008 1 207 347 25 HIS HE1 H 7.693 0.005 1 208 347 25 HIS C C 173.574 0.006 1 209 347 25 HIS CA C 56.075 0.053 1 210 347 25 HIS CB C 31.848 0.087 1 211 347 25 HIS CD2 C 118.713 0.076 1 212 347 25 HIS CE1 C 138.398 0.045 1 213 347 25 HIS N N 122.882 0.086 1 214 348 26 TYR H H 9.606 0.005 1 215 348 26 TYR HA H 4.989 0.011 1 216 348 26 TYR HB2 H 2.722 0.009 2 217 348 26 TYR HB3 H 2.528 0.009 2 218 348 26 TYR HD1 H 6.699 0.007 3 219 348 26 TYR HD2 H 6.699 0.007 3 220 348 26 TYR HE1 H 6.860 0.012 3 221 348 26 TYR HE2 H 6.860 0.012 3 222 348 26 TYR C C 174.086 0.002 1 223 348 26 TYR CA C 58.187 0.088 1 224 348 26 TYR CB C 43.834 0.073 1 225 348 26 TYR CD1 C 132.181 0.058 3 226 348 26 TYR CD2 C 132.181 0.058 3 227 348 26 TYR CE1 C 118.469 0.104 3 228 348 26 TYR CE2 C 118.469 0.104 3 229 348 26 TYR N N 117.921 0.050 1 230 349 27 THR H H 8.974 0.008 1 231 349 27 THR HA H 5.027 0.010 1 232 349 27 THR HB H 3.926 0.012 1 233 349 27 THR HG2 H 0.895 0.009 1 234 349 27 THR C C 172.904 0.002 1 235 349 27 THR CA C 58.835 0.073 1 236 349 27 THR CB C 70.587 0.104 1 237 349 27 THR CG2 C 19.006 0.115 1 238 349 27 THR N N 115.914 0.040 1 239 350 28 LEU H H 8.249 0.003 1 240 350 28 LEU HA H 4.989 0.011 1 241 350 28 LEU HB2 H 2.277 0.007 2 242 350 28 LEU HB3 H 0.830 0.022 2 243 350 28 LEU HG H 1.541 0.010 1 244 350 28 LEU HD1 H 0.435 0.008 2 245 350 28 LEU HD2 H 0.784 0.013 2 246 350 28 LEU C C 176.111 0.003 1 247 350 28 LEU CA C 53.098 0.073 1 248 350 28 LEU CB C 44.870 0.063 1 249 350 28 LEU CG C 27.101 0.061 1 250 350 28 LEU CD1 C 22.884 0.065 2 251 350 28 LEU CD2 C 25.575 0.085 2 252 350 28 LEU N N 123.392 0.062 1 253 351 29 GLN H H 8.915 0.007 1 254 351 29 GLN HA H 4.553 0.009 1 255 351 29 GLN HB2 H 1.285 0.010 2 256 351 29 GLN HB3 H 0.681 0.016 2 257 351 29 GLN HG2 H 1.958 0.022 2 258 351 29 GLN HG3 H 1.888 0.023 2 259 351 29 GLN HE21 H 7.069 0.007 1 260 351 29 GLN HE22 H 7.613 0.006 1 261 351 29 GLN C C 175.435 0.008 1 262 351 29 GLN CA C 55.943 0.085 1 263 351 29 GLN CB C 27.231 0.093 1 264 351 29 GLN CG C 34.348 0.073 1 265 351 29 GLN N N 122.797 0.039 1 266 351 29 GLN NE2 N 111.118 0.179 1 267 352 30 LEU H H 8.920 0.005 1 268 352 30 LEU HA H 4.367 0.011 1 269 352 30 LEU HB2 H 1.680 0.027 2 270 352 30 LEU HB3 H 1.540 0.015 2 271 352 30 LEU HG H 1.700 0.014 1 272 352 30 LEU HD1 H 0.726 0.015 2 273 352 30 LEU HD2 H 0.825 0.018 2 274 352 30 LEU C C 177.250 0.002 1 275 352 30 LEU CA C 56.101 0.068 1 276 352 30 LEU CB C 43.100 0.086 1 277 352 30 LEU CG C 27.473 0.116 1 278 352 30 LEU CD1 C 24.113 0.062 2 279 352 30 LEU CD2 C 26.353 0.092 2 280 352 30 LEU N N 125.239 0.046 1 281 353 31 SER H H 7.548 0.005 1 282 353 31 SER HA H 4.493 0.011 1 283 353 31 SER HB2 H 3.708 0.014 2 284 353 31 SER HB3 H 3.087 0.010 2 285 353 31 SER C C 171.831 0.005 1 286 353 31 SER CA C 57.160 0.075 1 287 353 31 SER CB C 64.360 0.077 1 288 353 31 SER N N 106.816 0.043 1 289 354 32 SER H H 8.127 0.011 1 290 354 32 SER HA H 5.026 0.009 1 291 354 32 SER HB2 H 3.973 0.017 2 292 354 32 SER HB3 H 3.865 0.020 2 293 354 32 SER C C 172.512 0.006 1 294 354 32 SER CA C 57.285 0.087 1 295 354 32 SER CB C 65.347 0.065 1 296 354 32 SER N N 113.518 0.046 1 297 355 33 SER H H 8.616 0.005 1 298 355 33 SER HA H 4.106 0.010 1 299 355 33 SER HB2 H 3.815 0.019 2 300 355 33 SER HB3 H 3.109 0.011 2 301 355 33 SER C C 171.639 0.008 1 302 355 33 SER CA C 57.276 0.108 1 303 355 33 SER CB C 64.539 0.063 1 304 355 33 SER N N 114.624 0.056 1 305 356 34 SER H H 8.132 0.007 1 306 356 34 SER HA H 4.241 0.014 1 307 356 34 SER HB2 H 4.287 0.017 2 308 356 34 SER HB3 H 3.972 0.011 2 309 356 34 SER C C 173.820 0.007 1 310 356 34 SER CA C 59.074 0.083 1 311 356 34 SER CB C 63.741 0.083 1 312 356 34 SER N N 116.467 0.039 1 313 357 35 ASN H H 8.511 0.007 1 314 357 35 ASN HA H 4.921 0.008 1 315 357 35 ASN HB2 H 2.762 0.014 2 316 357 35 ASN HB3 H 2.452 0.011 2 317 357 35 ASN HD21 H 6.970 0.008 1 318 357 35 ASN HD22 H 7.583 0.006 1 319 357 35 ASN C C 172.965 0.003 1 320 357 35 ASN CA C 52.447 0.115 1 321 357 35 ASN CB C 40.925 0.075 1 322 357 35 ASN CG C 176.461 0.012 1 323 357 35 ASN N N 122.206 0.034 1 324 357 35 ASN ND2 N 113.110 0.236 1 325 358 36 TYR H H 8.002 0.004 1 326 358 36 TYR HA H 2.972 0.011 1 327 358 36 TYR HB2 H 2.151 0.014 2 328 358 36 TYR HB3 H 1.288 0.006 2 329 358 36 TYR HD1 H 6.619 0.008 3 330 358 36 TYR HD2 H 6.619 0.008 3 331 358 36 TYR HE1 H 6.620 0.005 3 332 358 36 TYR HE2 H 6.620 0.005 3 333 358 36 TYR C C 176.522 0.002 1 334 358 36 TYR CA C 61.969 0.074 1 335 358 36 TYR CB C 37.711 0.055 1 336 358 36 TYR CD1 C 133.478 0.062 3 337 358 36 TYR CD2 C 133.478 0.062 3 338 358 36 TYR CE1 C 117.508 0.082 3 339 358 36 TYR CE2 C 117.508 0.082 3 340 358 36 TYR N N 127.519 0.048 1 341 359 37 ASP H H 8.033 0.003 1 342 359 37 ASP HA H 4.144 0.006 1 343 359 37 ASP HB2 H 2.647 0.020 2 344 359 37 ASP HB3 H 2.609 0.020 2 345 359 37 ASP C C 179.804 0.004 1 346 359 37 ASP CA C 57.503 0.061 1 347 359 37 ASP CB C 40.178 0.064 1 348 359 37 ASP N N 118.658 0.043 1 349 360 38 ASN H H 8.380 0.010 1 350 360 38 ASN HA H 4.303 0.010 1 351 360 38 ASN HB2 H 2.673 0.010 1 352 360 38 ASN HB3 H 2.673 0.010 1 353 360 38 ASN HD21 H 6.895 0.010 1 354 360 38 ASN HD22 H 7.465 0.012 1 355 360 38 ASN C C 177.720 0.001 1 356 360 38 ASN CA C 55.450 0.072 1 357 360 38 ASN CB C 37.763 0.077 1 358 360 38 ASN CG C 175.344 0.013 1 359 360 38 ASN N N 119.802 0.036 1 360 360 38 ASN ND2 N 110.912 0.234 1 361 361 39 LEU H H 7.243 0.006 1 362 361 39 LEU HA H 4.097 0.009 1 363 361 39 LEU HB2 H 1.424 0.014 2 364 361 39 LEU HB3 H 1.423 0.015 2 365 361 39 LEU HG H 1.399 0.016 1 366 361 39 LEU HD1 H 0.546 0.013 2 367 361 39 LEU HD2 H 0.595 0.017 2 368 361 39 LEU C C 177.738 0.001 1 369 361 39 LEU CA C 57.565 0.097 1 370 361 39 LEU CB C 42.728 0.059 1 371 361 39 LEU CG C 26.110 0.117 1 372 361 39 LEU CD1 C 25.462 0.106 2 373 361 39 LEU CD2 C 24.768 0.121 2 374 361 39 LEU N N 121.625 0.039 1 375 362 40 ASN H H 8.284 0.004 1 376 362 40 ASN HA H 4.145 0.008 1 377 362 40 ASN HB2 H 2.421 0.008 2 378 362 40 ASN HB3 H 1.965 0.014 2 379 362 40 ASN HD21 H 6.662 0.011 1 380 362 40 ASN HD22 H 7.637 0.006 1 381 362 40 ASN C C 177.253 0.004 1 382 362 40 ASN CA C 56.527 0.086 1 383 362 40 ASN CB C 39.326 0.063 1 384 362 40 ASN N N 116.601 0.035 1 385 362 40 ASN ND2 N 114.790 0.235 1 386 363 41 GLY H H 8.334 0.005 1 387 363 41 GLY HA2 H 3.921 0.009 2 388 363 41 GLY HA3 H 3.687 0.014 2 389 363 41 GLY C C 176.323 0.005 1 390 363 41 GLY CA C 46.839 0.096 1 391 363 41 GLY N N 104.958 0.041 1 392 364 42 TRP H H 7.833 0.006 1 393 364 42 TRP HA H 4.226 0.012 1 394 364 42 TRP HB2 H 3.339 0.020 2 395 364 42 TRP HB3 H 3.230 0.021 2 396 364 42 TRP HD1 H 7.329 0.006 1 397 364 42 TRP HE1 H 10.455 0.008 1 398 364 42 TRP HE3 H 7.152 0.009 1 399 364 42 TRP HZ2 H 7.144 0.007 1 400 364 42 TRP HZ3 H 6.590 0.007 1 401 364 42 TRP HH2 H 6.933 0.007 1 402 364 42 TRP C C 176.509 0.009 1 403 364 42 TRP CA C 61.489 0.101 1 404 364 42 TRP CB C 27.876 0.056 1 405 364 42 TRP CD1 C 127.823 0.077 1 406 364 42 TRP CE3 C 124.181 0.071 1 407 364 42 TRP CZ2 C 114.077 0.059 1 408 364 42 TRP CZ3 C 120.495 0.079 1 409 364 42 TRP CH2 C 123.635 0.076 1 410 364 42 TRP N N 125.066 0.044 1 411 364 42 TRP NE1 N 132.072 0.074 1 412 365 43 ALA H H 7.701 0.010 1 413 365 43 ALA HA H 2.994 0.010 1 414 365 43 ALA HB H 0.506 0.013 1 415 365 43 ALA C C 179.186 0.002 1 416 365 43 ALA CA C 55.001 0.063 1 417 365 43 ALA CB C 17.088 0.064 1 418 365 43 ALA N N 120.030 0.045 1 419 366 44 LYS H H 7.562 0.004 1 420 366 44 LYS HA H 4.033 0.009 1 421 366 44 LYS HB2 H 1.812 0.011 2 422 366 44 LYS HB3 H 1.642 0.009 2 423 366 44 LYS HG2 H 1.643 0.010 2 424 366 44 LYS HG3 H 1.440 0.019 2 425 366 44 LYS HD2 H 1.809 0.013 2 426 366 44 LYS HD3 H 1.648 0.009 2 427 366 44 LYS HE2 H 2.951 0.015 2 428 366 44 LYS HE3 H 2.949 0.013 2 429 366 44 LYS C C 180.830 0.005 1 430 366 44 LYS CA C 58.991 0.072 1 431 366 44 LYS CB C 32.350 0.065 1 432 366 44 LYS CG C 25.146 0.095 1 433 366 44 LYS CD C 29.170 0.065 1 434 366 44 LYS CE C 41.980 0.108 1 435 366 44 LYS N N 115.064 0.067 1 436 367 45 LYS H H 8.067 0.004 1 437 367 45 LYS HA H 3.907 0.006 1 438 367 45 LYS HB2 H 1.889 0.013 2 439 367 45 LYS HB3 H 1.889 0.013 2 440 367 45 LYS HG2 H 1.429 0.009 2 441 367 45 LYS HG3 H 1.340 0.013 2 442 367 45 LYS HD2 H 1.639 0.005 2 443 367 45 LYS HD3 H 1.639 0.005 2 444 367 45 LYS HE2 H 2.948 0.011 2 445 367 45 LYS HE3 H 2.945 0.006 2 446 367 45 LYS C C 178.319 0.003 1 447 367 45 LYS CA C 59.044 0.078 1 448 367 45 LYS CB C 32.066 0.079 1 449 367 45 LYS CG C 24.759 0.057 1 450 367 45 LYS CD C 29.268 0.060 1 451 367 45 LYS CE C 42.114 0.102 1 452 367 45 LYS N N 123.180 0.072 1 453 368 46 GLU H H 7.488 0.007 1 454 368 46 GLU HA H 3.917 0.011 1 455 368 46 GLU HB2 H 1.787 0.010 2 456 368 46 GLU HB3 H 0.845 0.018 2 457 368 46 GLU HG2 H 1.443 0.012 2 458 368 46 GLU HG3 H 0.648 0.021 2 459 368 46 GLU C C 174.639 0.016 1 460 368 46 GLU CA C 55.016 0.080 1 461 368 46 GLU CB C 27.677 0.114 1 462 368 46 GLU CG C 32.592 0.124 1 463 368 46 GLU N N 114.882 0.041 1 464 369 47 ASN H H 7.772 0.007 1 465 369 47 ASN HA H 4.272 0.010 1 466 369 47 ASN HB2 H 3.013 0.011 2 467 369 47 ASN HB3 H 2.614 0.017 2 468 369 47 ASN HD21 H 6.758 0.006 1 469 369 47 ASN HD22 H 7.457 0.005 1 470 369 47 ASN C C 174.759 0.011 1 471 369 47 ASN CA C 53.704 0.073 1 472 369 47 ASN CB C 37.059 0.063 1 473 369 47 ASN CG C 178.198 0.005 1 474 369 47 ASN N N 114.944 0.047 1 475 369 47 ASN ND2 N 112.384 0.264 1 476 370 48 LEU H H 7.463 0.005 1 477 370 48 LEU HA H 4.120 0.007 1 478 370 48 LEU HB2 H 1.290 0.016 2 479 370 48 LEU HB3 H 1.275 0.019 2 480 370 48 LEU HG H 1.327 0.016 1 481 370 48 LEU HD1 H 0.396 0.009 2 482 370 48 LEU HD2 H 0.648 0.013 2 483 370 48 LEU C C 177.056 0.004 1 484 370 48 LEU CA C 55.118 0.063 1 485 370 48 LEU CB C 41.917 0.050 1 486 370 48 LEU CG C 26.545 0.094 1 487 370 48 LEU CD1 C 25.855 0.060 2 488 370 48 LEU CD2 C 22.312 0.070 2 489 370 48 LEU N N 116.008 0.051 1 490 371 49 LYS H H 8.518 0.004 1 491 371 49 LYS HA H 4.560 0.007 1 492 371 49 LYS HB2 H 1.776 0.021 2 493 371 49 LYS HB3 H 1.742 0.018 2 494 371 49 LYS HG2 H 1.440 0.012 2 495 371 49 LYS HG3 H 1.430 0.013 2 496 371 49 LYS HD2 H 1.646 0.012 2 497 371 49 LYS HD3 H 1.646 0.012 2 498 371 49 LYS HE2 H 2.960 0.006 1 499 371 49 LYS HE3 H 2.960 0.006 1 500 371 49 LYS C C 176.481 0.011 1 501 371 49 LYS CA C 55.329 0.060 1 502 371 49 LYS CB C 34.555 0.046 1 503 371 49 LYS CG C 24.600 0.049 1 504 371 49 LYS CD C 28.663 0.036 1 505 371 49 LYS CE C 42.125 0.051 1 506 371 49 LYS N N 120.012 0.044 1 507 372 50 ASN H H 8.734 0.009 1 508 372 50 ASN HA H 4.514 0.014 1 509 372 50 ASN HB2 H 2.901 0.010 2 510 372 50 ASN HB3 H 2.705 0.010 2 511 372 50 ASN HD21 H 6.872 0.005 1 512 372 50 ASN HD22 H 7.654 0.004 1 513 372 50 ASN C C 173.445 0.014 1 514 372 50 ASN CA C 53.437 0.108 1 515 372 50 ASN CB C 37.932 0.059 1 516 372 50 ASN CG C 177.821 0.014 1 517 372 50 ASN N N 117.610 0.063 1 518 372 50 ASN ND2 N 112.643 0.254 1 519 373 51 TYR H H 7.570 0.005 1 520 373 51 TYR HA H 5.395 0.012 1 521 373 51 TYR HB2 H 3.173 0.012 2 522 373 51 TYR HB3 H 2.599 0.009 2 523 373 51 TYR HD1 H 6.523 0.007 3 524 373 51 TYR HD2 H 6.523 0.007 3 525 373 51 TYR HE1 H 6.702 0.014 3 526 373 51 TYR HE2 H 6.702 0.014 3 527 373 51 TYR C C 173.549 0.005 1 528 373 51 TYR CA C 55.782 0.058 1 529 373 51 TYR CB C 40.411 0.058 1 530 373 51 TYR CD1 C 133.365 0.055 3 531 373 51 TYR CD2 C 133.365 0.055 3 532 373 51 TYR CE1 C 117.998 0.046 3 533 373 51 TYR CE2 C 117.998 0.046 3 534 373 51 TYR N N 117.151 0.046 1 535 374 52 VAL H H 9.140 0.004 1 536 374 52 VAL HA H 4.298 0.005 1 537 374 52 VAL HB H 1.898 0.006 1 538 374 52 VAL HG1 H 0.868 0.022 2 539 374 52 VAL HG2 H 0.933 0.014 2 540 374 52 VAL C C 174.289 0.005 1 541 374 52 VAL CA C 61.714 0.070 1 542 374 52 VAL CB C 36.584 0.045 1 543 374 52 VAL CG1 C 21.876 0.094 2 544 374 52 VAL CG2 C 21.690 0.104 2 545 374 52 VAL N N 120.887 0.040 1 546 375 53 VAL H H 8.600 0.009 1 547 375 53 VAL HA H 5.415 0.009 1 548 375 53 VAL HB H 2.098 0.006 1 549 375 53 VAL HG1 H 0.859 0.016 2 550 375 53 VAL HG2 H 0.900 0.017 2 551 375 53 VAL C C 175.803 0.004 1 552 375 53 VAL CA C 60.656 0.063 1 553 375 53 VAL CB C 32.736 0.053 1 554 375 53 VAL CG1 C 23.729 0.079 2 555 375 53 VAL CG2 C 22.438 0.054 2 556 375 53 VAL N N 126.060 0.045 1 557 376 54 TYR H H 9.292 0.005 1 558 376 54 TYR HA H 5.422 0.007 1 559 376 54 TYR HB2 H 3.302 0.008 2 560 376 54 TYR HB3 H 2.603 0.012 2 561 376 54 TYR HD1 H 6.802 0.008 3 562 376 54 TYR HD2 H 6.802 0.008 3 563 376 54 TYR HE1 H 6.593 0.010 3 564 376 54 TYR HE2 H 6.593 0.010 3 565 376 54 TYR C C 172.139 0.003 1 566 376 54 TYR CA C 55.129 0.067 1 567 376 54 TYR CB C 41.657 0.074 1 568 376 54 TYR CD1 C 133.392 0.054 3 569 376 54 TYR CD2 C 133.392 0.054 3 570 376 54 TYR CE1 C 117.976 0.060 3 571 376 54 TYR CE2 C 117.976 0.060 3 572 376 54 TYR N N 125.706 0.044 1 573 377 55 GLU H H 8.758 0.006 1 574 377 55 GLU HA H 4.714 0.010 1 575 377 55 GLU HB2 H 2.084 0.009 2 576 377 55 GLU HB3 H 2.084 0.009 2 577 377 55 GLU HG2 H 2.197 0.011 2 578 377 55 GLU HG3 H 1.931 0.014 2 579 377 55 GLU C C 175.011 0.002 1 580 377 55 GLU CA C 55.143 0.066 1 581 377 55 GLU CB C 32.659 0.063 1 582 377 55 GLU CG C 36.497 0.069 1 583 377 55 GLU N N 122.063 0.043 1 584 378 56 THR H H 9.160 0.007 1 585 378 56 THR HA H 4.848 0.008 1 586 378 56 THR HB H 4.254 0.011 1 587 378 56 THR HG2 H 1.220 0.008 1 588 378 56 THR C C 173.550 0.014 1 589 378 56 THR CA C 58.732 0.094 1 590 378 56 THR CB C 70.181 0.091 1 591 378 56 THR CG2 C 19.617 0.114 1 592 378 56 THR N N 122.855 0.047 1 593 379 57 THR H H 8.677 0.005 1 594 379 57 THR HA H 5.145 0.011 1 595 379 57 THR HB H 3.758 0.010 1 596 379 57 THR HG2 H 0.999 0.008 1 597 379 57 THR C C 173.973 0.005 1 598 379 57 THR CA C 60.517 0.069 1 599 379 57 THR CB C 71.582 0.159 1 600 379 57 THR CG2 C 21.292 0.084 1 601 379 57 THR N N 116.629 0.039 1 602 380 58 ARG H H 9.117 0.008 1 603 380 58 ARG HA H 4.308 0.012 1 604 380 58 ARG HB2 H 1.177 0.011 2 605 380 58 ARG HB3 H 1.004 0.026 2 606 380 58 ARG HG2 H 0.927 0.019 2 607 380 58 ARG HG3 H 0.889 0.025 2 608 380 58 ARG HD2 H 1.833 0.009 2 609 380 58 ARG HD3 H 1.832 0.010 2 610 380 58 ARG HE H 6.446 0.024 1 611 380 58 ARG C C 176.074 0.000 1 612 380 58 ARG CA C 55.510 0.068 1 613 380 58 ARG CB C 32.473 0.058 1 614 380 58 ARG CG C 26.696 0.118 1 615 380 58 ARG CD C 42.073 0.056 1 616 380 58 ARG N N 124.546 0.046 1 617 380 58 ARG NE N 84.408 0.027 1 618 381 59 ASN HA H 4.306 0.011 1 619 381 59 ASN HB2 H 2.973 0.017 2 620 381 59 ASN HB3 H 2.688 0.009 2 621 381 59 ASN HD21 H 6.777 0.005 1 622 381 59 ASN HD22 H 7.477 0.005 1 623 381 59 ASN C C 175.444 0.001 1 624 381 59 ASN CA C 54.237 0.077 1 625 381 59 ASN CB C 37.213 0.065 1 626 381 59 ASN CG C 177.940 0.008 1 627 381 59 ASN ND2 N 112.647 0.229 1 628 382 60 GLY H H 8.639 0.004 1 629 382 60 GLY HA2 H 4.121 0.013 2 630 382 60 GLY HA3 H 3.576 0.014 2 631 382 60 GLY C C 173.488 0.006 1 632 382 60 GLY CA C 45.473 0.066 1 633 382 60 GLY N N 103.015 0.037 1 634 383 61 GLN H H 7.697 0.005 1 635 383 61 GLN HA H 5.000 0.008 1 636 383 61 GLN HB2 H 2.338 0.017 2 637 383 61 GLN HB3 H 2.010 0.010 2 638 383 61 GLN HG2 H 2.467 0.016 2 639 383 61 GLN HG3 H 2.453 0.016 2 640 383 61 GLN HE21 H 6.940 0.005 1 641 383 61 GLN HE22 H 7.569 0.005 1 642 383 61 GLN C C 172.730 0.000 1 643 383 61 GLN CA C 52.691 0.085 1 644 383 61 GLN CB C 30.711 0.060 1 645 383 61 GLN CG C 33.243 0.059 1 646 383 61 GLN CD C 180.596 0.040 1 647 383 61 GLN N N 119.903 0.049 1 648 383 61 GLN NE2 N 111.987 0.256 1 649 384 62 PRO HA H 4.614 0.008 1 650 384 62 PRO HB2 H 2.256 0.009 2 651 384 62 PRO HB3 H 1.879 0.012 2 652 384 62 PRO HG2 H 2.196 0.011 2 653 384 62 PRO HG3 H 1.970 0.015 2 654 384 62 PRO HD2 H 3.707 0.012 2 655 384 62 PRO HD3 H 3.915 0.012 2 656 384 62 PRO C C 175.576 0.004 1 657 384 62 PRO CA C 64.002 0.074 1 658 384 62 PRO CB C 32.545 0.101 1 659 384 62 PRO CG C 28.240 0.078 1 660 384 62 PRO CD C 50.895 0.081 1 661 385 63 TRP H H 8.063 0.003 1 662 385 63 TRP HA H 4.511 0.010 1 663 385 63 TRP HB2 H 2.913 0.007 2 664 385 63 TRP HB3 H 2.482 0.009 2 665 385 63 TRP HD1 H 6.562 0.009 1 666 385 63 TRP HE1 H 9.876 0.004 1 667 385 63 TRP HE3 H 7.641 0.005 1 668 385 63 TRP HZ2 H 7.380 0.010 1 669 385 63 TRP HZ3 H 7.127 0.011 1 670 385 63 TRP HH2 H 7.152 0.012 1 671 385 63 TRP C C 172.096 0.004 1 672 385 63 TRP CA C 56.082 0.084 1 673 385 63 TRP CB C 34.174 0.062 1 674 385 63 TRP CD1 C 126.037 0.079 1 675 385 63 TRP CE3 C 120.584 0.059 1 676 385 63 TRP CZ2 C 114.460 0.094 1 677 385 63 TRP CZ3 C 122.200 0.043 1 678 385 63 TRP CH2 C 119.315 0.070 1 679 385 63 TRP N N 126.621 0.046 1 680 385 63 TRP NE1 N 127.722 0.034 1 681 386 64 TYR H H 7.954 0.004 1 682 386 64 TYR HA H 5.218 0.008 1 683 386 64 TYR HB2 H 2.441 0.019 2 684 386 64 TYR HB3 H 2.400 0.023 2 685 386 64 TYR HD1 H 6.786 0.011 3 686 386 64 TYR HD2 H 6.786 0.011 3 687 386 64 TYR HE1 H 6.792 0.011 3 688 386 64 TYR HE2 H 6.792 0.011 3 689 386 64 TYR C C 173.544 0.007 1 690 386 64 TYR CA C 56.769 0.067 1 691 386 64 TYR CB C 40.433 0.086 1 692 386 64 TYR CD1 C 133.244 0.062 3 693 386 64 TYR CD2 C 133.244 0.062 3 694 386 64 TYR CE1 C 118.229 0.058 3 695 386 64 TYR CE2 C 118.229 0.058 3 696 386 64 TYR N N 124.129 0.037 1 697 387 65 VAL H H 8.409 0.004 1 698 387 65 VAL HA H 3.863 0.009 1 699 387 65 VAL HB H 0.574 0.019 1 700 387 65 VAL HG1 H 0.543 0.014 2 701 387 65 VAL HG2 H 0.694 0.013 2 702 387 65 VAL C C 172.675 0.004 1 703 387 65 VAL CA C 61.257 0.069 1 704 387 65 VAL CB C 34.133 0.096 1 705 387 65 VAL CG1 C 21.153 0.075 2 706 387 65 VAL CG2 C 21.991 0.081 2 707 387 65 VAL N N 121.167 0.063 1 708 388 66 LEU H H 8.200 0.004 1 709 388 66 LEU HA H 5.423 0.006 1 710 388 66 LEU HB2 H 1.776 0.010 2 711 388 66 LEU HB3 H 1.197 0.011 2 712 388 66 LEU HG H 1.476 0.012 1 713 388 66 LEU HD1 H 0.769 0.012 2 714 388 66 LEU HD2 H 0.867 0.015 2 715 388 66 LEU CA C 53.496 0.059 1 716 388 66 LEU CB C 44.755 0.073 1 717 388 66 LEU CG C 28.250 0.098 1 718 388 66 LEU CD1 C 26.141 0.078 2 719 388 66 LEU CD2 C 27.704 0.070 2 720 388 66 LEU N N 127.479 0.049 1 721 389 67 VAL H H 9.314 0.004 1 722 389 67 VAL HA H 5.840 0.007 1 723 389 67 VAL HB H 2.694 0.006 1 724 389 67 VAL HG1 H 0.876 0.012 2 725 389 67 VAL HG2 H 0.945 0.012 2 726 389 67 VAL C C 174.934 0.010 1 727 389 67 VAL CA C 57.827 0.056 1 728 389 67 VAL CB C 33.693 0.056 1 729 389 67 VAL CG1 C 22.346 0.077 2 730 389 67 VAL CG2 C 19.644 0.068 2 731 389 67 VAL N N 120.778 0.043 1 732 390 68 SER H H 8.803 0.003 1 733 390 68 SER HA H 4.850 0.007 1 734 390 68 SER HB2 H 3.746 0.010 2 735 390 68 SER HB3 H 3.536 0.031 2 736 390 68 SER C C 174.691 0.001 1 737 390 68 SER CA C 58.213 0.103 1 738 390 68 SER CB C 66.007 0.087 1 739 390 68 SER N N 113.588 0.043 1 740 391 69 GLY H H 8.436 0.009 1 741 391 69 GLY HA2 H 4.389 0.013 2 742 391 69 GLY HA3 H 3.555 0.010 2 743 391 69 GLY C C 172.208 0.003 1 744 391 69 GLY CA C 44.325 0.098 1 745 391 69 GLY N N 115.161 0.046 1 746 392 70 VAL H H 7.188 0.007 1 747 392 70 VAL HA H 4.480 0.011 1 748 392 70 VAL HB H 1.707 0.010 1 749 392 70 VAL HG1 H 0.723 0.014 2 750 392 70 VAL HG2 H 0.845 0.010 2 751 392 70 VAL C C 174.635 0.007 1 752 392 70 VAL CA C 62.203 0.089 1 753 392 70 VAL CB C 34.237 0.096 1 754 392 70 VAL CG1 C 21.327 0.076 2 755 392 70 VAL CG2 C 22.188 0.085 2 756 392 70 VAL N N 117.033 0.040 1 757 393 71 TYR H H 9.517 0.004 1 758 393 71 TYR HA H 4.801 0.012 1 759 393 71 TYR HB2 H 3.052 0.012 2 760 393 71 TYR HB3 H 2.431 0.011 2 761 393 71 TYR HD1 H 6.884 0.008 3 762 393 71 TYR HD2 H 6.884 0.008 3 763 393 71 TYR HE1 H 6.883 0.007 3 764 393 71 TYR HE2 H 6.883 0.007 3 765 393 71 TYR C C 175.550 0.003 1 766 393 71 TYR CA C 56.285 0.067 1 767 393 71 TYR CB C 42.543 0.080 1 768 393 71 TYR CD1 C 133.254 0.070 3 769 393 71 TYR CD2 C 133.254 0.070 3 770 393 71 TYR CE1 C 117.893 0.125 3 771 393 71 TYR CE2 C 117.893 0.125 3 772 393 71 TYR N N 124.867 0.046 1 773 394 72 ALA H H 8.984 0.009 1 774 394 72 ALA HA H 2.771 0.020 1 775 394 72 ALA HB H 1.274 0.010 1 776 394 72 ALA C C 175.911 0.023 1 777 394 72 ALA CA C 53.257 0.089 1 778 394 72 ALA CB C 19.021 0.084 1 779 394 72 ALA N N 124.217 0.132 1 780 395 73 SER H H 7.251 0.005 1 781 395 73 SER HA H 4.769 0.010 1 782 395 73 SER HB2 H 4.211 0.012 2 783 395 73 SER HB3 H 3.905 0.009 2 784 395 73 SER C C 173.686 0.001 1 785 395 73 SER CA C 56.031 0.065 1 786 395 73 SER CB C 66.773 0.069 1 787 395 73 SER N N 106.325 0.046 1 788 396 74 LYS H H 8.742 0.004 1 789 396 74 LYS HA H 2.894 0.010 1 790 396 74 LYS HB2 H 1.332 0.012 2 791 396 74 LYS HB3 H 1.165 0.016 2 792 396 74 LYS HG2 H 0.869 0.009 2 793 396 74 LYS HG3 H 0.869 0.009 2 794 396 74 LYS HD2 H 1.621 0.006 2 795 396 74 LYS HD3 H 1.621 0.005 2 796 396 74 LYS HE2 H 2.963 0.017 1 797 396 74 LYS HE3 H 2.963 0.017 1 798 396 74 LYS C C 178.040 0.001 1 799 396 74 LYS CA C 59.543 0.082 1 800 396 74 LYS CB C 31.636 0.065 1 801 396 74 LYS CG C 25.169 0.086 1 802 396 74 LYS CD C 29.422 0.108 1 803 396 74 LYS CE C 41.864 0.054 1 804 396 74 LYS N N 123.531 0.038 1 805 397 75 GLU H H 8.529 0.008 1 806 397 75 GLU HA H 3.814 0.010 1 807 397 75 GLU HB2 H 2.019 0.014 2 808 397 75 GLU HB3 H 1.844 0.008 2 809 397 75 GLU HG2 H 2.352 0.011 2 810 397 75 GLU HG3 H 2.183 0.011 2 811 397 75 GLU C C 179.136 0.008 1 812 397 75 GLU CA C 60.077 0.096 1 813 397 75 GLU CB C 28.748 0.054 1 814 397 75 GLU CG C 36.846 0.105 1 815 397 75 GLU N N 118.740 0.049 1 816 398 76 GLU H H 7.804 0.004 1 817 398 76 GLU HA H 3.835 0.010 1 818 398 76 GLU HB2 H 2.167 0.032 2 819 398 76 GLU HB3 H 2.056 0.025 2 820 398 76 GLU HG2 H 2.361 0.022 2 821 398 76 GLU HG3 H 2.292 0.020 2 822 398 76 GLU C C 178.564 0.009 1 823 398 76 GLU CA C 59.362 0.095 1 824 398 76 GLU CB C 30.431 0.063 1 825 398 76 GLU CG C 37.263 0.085 1 826 398 76 GLU N N 119.987 0.050 1 827 399 77 ALA H H 7.294 0.008 1 828 399 77 ALA HA H 2.588 0.006 1 829 399 77 ALA HB H 0.991 0.007 1 830 399 77 ALA C C 177.764 0.002 1 831 399 77 ALA CA C 54.361 0.061 1 832 399 77 ALA CB C 17.665 0.057 1 833 399 77 ALA N N 122.630 0.042 1 834 400 78 LYS H H 8.001 0.005 1 835 400 78 LYS HA H 3.770 0.012 1 836 400 78 LYS HB2 H 1.777 0.009 2 837 400 78 LYS HB3 H 1.777 0.009 2 838 400 78 LYS HG2 H 1.540 0.011 2 839 400 78 LYS HG3 H 1.374 0.009 2 840 400 78 LYS HD2 H 1.632 0.009 2 841 400 78 LYS HD3 H 1.619 0.008 2 842 400 78 LYS HE2 H 2.910 0.010 2 843 400 78 LYS HE3 H 2.900 0.007 2 844 400 78 LYS C C 180.700 0.011 1 845 400 78 LYS CA C 59.542 0.074 1 846 400 78 LYS CB C 31.833 0.082 1 847 400 78 LYS CG C 25.454 0.057 1 848 400 78 LYS CD C 29.070 0.050 1 849 400 78 LYS CE C 41.800 0.023 1 850 400 78 LYS N N 115.403 0.065 1 851 401 79 LYS H H 7.788 0.005 1 852 401 79 LYS HA H 3.969 0.011 1 853 401 79 LYS HB2 H 1.805 0.009 2 854 401 79 LYS HB3 H 1.805 0.009 2 855 401 79 LYS HG2 H 1.550 0.022 2 856 401 79 LYS HG3 H 1.408 0.014 2 857 401 79 LYS HD2 H 1.625 0.005 1 858 401 79 LYS HD3 H 1.625 0.005 1 859 401 79 LYS HE2 H 2.910 0.020 2 860 401 79 LYS HE3 H 2.910 0.020 2 861 401 79 LYS C C 178.347 0.007 1 862 401 79 LYS CA C 58.976 0.065 1 863 401 79 LYS CB C 32.298 0.055 1 864 401 79 LYS CG C 25.281 0.051 1 865 401 79 LYS CD C 29.199 0.053 1 866 401 79 LYS CE C 41.895 0.098 1 867 401 79 LYS N N 119.756 0.099 1 868 402 80 ALA H H 7.334 0.004 1 869 402 80 ALA HA H 4.143 0.007 1 870 402 80 ALA HB H 1.322 0.011 1 871 402 80 ALA C C 180.118 0.002 1 872 402 80 ALA CA C 53.772 0.068 1 873 402 80 ALA CB C 18.469 0.080 1 874 402 80 ALA N N 120.725 0.046 1 875 403 81 VAL H H 7.480 0.003 1 876 403 81 VAL HA H 3.362 0.008 1 877 403 81 VAL HB H 2.195 0.006 1 878 403 81 VAL HG1 H 0.964 0.024 2 879 403 81 VAL HG2 H 1.061 0.019 2 880 403 81 VAL C C 177.205 0.009 1 881 403 81 VAL CA C 66.728 0.066 1 882 403 81 VAL CB C 31.733 0.102 1 883 403 81 VAL CG1 C 22.146 0.064 2 884 403 81 VAL CG2 C 24.706 0.069 2 885 403 81 VAL N N 120.431 0.057 1 886 404 82 SER H H 7.326 0.006 1 887 404 82 SER HA H 4.143 0.012 1 888 404 82 SER HB2 H 3.990 0.007 2 889 404 82 SER HB3 H 3.988 0.010 2 890 404 82 SER C C 174.813 0.015 1 891 404 82 SER CA C 60.751 0.064 1 892 404 82 SER CB C 63.287 0.066 1 893 404 82 SER N N 110.126 0.041 1 894 405 83 THR H H 7.634 0.009 1 895 405 83 THR HA H 4.461 0.013 1 896 405 83 THR HB H 4.443 0.016 1 897 405 83 THR HG1 H 4.969 0.000 1 898 405 83 THR HG2 H 1.229 0.008 1 899 405 83 THR C C 175.081 0.000 1 900 405 83 THR CA C 61.761 0.086 1 901 405 83 THR CB C 69.795 0.105 1 902 405 83 THR CG2 C 21.731 0.105 1 903 405 83 THR N N 110.438 0.039 1 904 406 84 LEU H H 7.478 0.004 1 905 406 84 LEU HA H 4.640 0.007 1 906 406 84 LEU HB2 H 1.920 0.013 2 907 406 84 LEU HB3 H 1.226 0.012 2 908 406 84 LEU HG H 1.933 0.010 1 909 406 84 LEU HD1 H 0.886 0.012 2 910 406 84 LEU HD2 H 0.892 0.010 2 911 406 84 LEU C C 174.599 0.000 1 912 406 84 LEU CA C 53.295 0.070 1 913 406 84 LEU CB C 40.709 0.071 1 914 406 84 LEU CG C 26.414 0.086 1 915 406 84 LEU CD1 C 21.823 0.056 2 916 406 84 LEU CD2 C 27.135 0.063 2 917 406 84 LEU N N 123.244 0.048 1 918 407 85 PRO HA H 4.493 0.008 1 919 407 85 PRO HB2 H 2.634 0.007 2 920 407 85 PRO HB3 H 1.790 0.010 2 921 407 85 PRO HG2 H 2.169 0.006 2 922 407 85 PRO HG3 H 2.169 0.006 2 923 407 85 PRO HD2 H 3.140 0.008 2 924 407 85 PRO HD3 H 4.063 0.012 2 925 407 85 PRO C C 177.743 0.001 1 926 407 85 PRO CA C 63.144 0.066 1 927 407 85 PRO CB C 32.921 0.085 1 928 407 85 PRO CG C 28.362 0.127 1 929 407 85 PRO CD C 50.490 0.061 1 930 408 86 ALA H H 9.168 0.004 1 931 408 86 ALA HA H 3.946 0.013 1 932 408 86 ALA HB H 1.497 0.013 1 933 408 86 ALA C C 180.517 0.002 1 934 408 86 ALA CA C 56.505 0.077 1 935 408 86 ALA CB C 18.345 0.052 1 936 408 86 ALA N N 128.809 0.034 1 937 409 87 ASP H H 9.359 0.009 1 938 409 87 ASP HA H 4.462 0.011 1 939 409 87 ASP HB2 H 2.741 0.011 2 940 409 87 ASP HB3 H 2.740 0.011 2 941 409 87 ASP C C 178.081 0.007 1 942 409 87 ASP CA C 56.935 0.072 1 943 409 87 ASP CB C 40.359 0.098 1 944 409 87 ASP N N 116.520 0.060 1 945 410 88 VAL H H 7.355 0.004 1 946 410 88 VAL HA H 4.089 0.010 1 947 410 88 VAL HB H 2.265 0.014 1 948 410 88 VAL HG1 H 0.706 0.009 2 949 410 88 VAL HG2 H 1.103 0.011 2 950 410 88 VAL C C 178.675 0.009 1 951 410 88 VAL CA C 64.875 0.063 1 952 410 88 VAL CB C 31.285 0.110 1 953 410 88 VAL CG1 C 22.058 0.051 2 954 410 88 VAL CG2 C 24.225 0.104 2 955 410 88 VAL N N 117.452 0.039 1 956 411 89 GLN H H 8.271 0.003 1 957 411 89 GLN HA H 3.644 0.012 1 958 411 89 GLN HB2 H 2.200 0.017 2 959 411 89 GLN HB3 H 2.063 0.012 2 960 411 89 GLN HG2 H 2.357 0.011 2 961 411 89 GLN HG3 H 2.192 0.011 2 962 411 89 GLN HE21 H 6.650 0.010 1 963 411 89 GLN HE22 H 7.889 0.007 1 964 411 89 GLN C C 179.168 0.002 1 965 411 89 GLN CA C 60.712 0.066 1 966 411 89 GLN CB C 28.510 0.064 1 967 411 89 GLN CG C 35.396 0.082 1 968 411 89 GLN N N 119.387 0.043 1 969 411 89 GLN NE2 N 113.726 0.190 1 970 412 90 ALA H H 7.794 0.007 1 971 412 90 ALA HA H 4.265 0.009 1 972 412 90 ALA HB H 1.536 0.014 1 973 412 90 ALA C C 177.949 0.005 1 974 412 90 ALA CA C 53.941 0.056 1 975 412 90 ALA CB C 18.327 0.052 1 976 412 90 ALA N N 118.634 0.050 1 977 413 91 LYS H H 7.398 0.005 1 978 413 91 LYS HA H 4.332 0.009 1 979 413 91 LYS HB2 H 2.282 0.012 2 980 413 91 LYS HB3 H 2.116 0.011 2 981 413 91 LYS HG2 H 1.599 0.031 2 982 413 91 LYS HG3 H 1.568 0.021 2 983 413 91 LYS HD2 H 1.546 0.020 2 984 413 91 LYS HD3 H 1.501 0.034 2 985 413 91 LYS HE2 H 2.607 0.011 2 986 413 91 LYS HE3 H 2.516 0.025 2 987 413 91 LYS C C 175.829 0.006 1 988 413 91 LYS CA C 55.370 0.064 1 989 413 91 LYS CB C 31.484 0.071 1 990 413 91 LYS CG C 25.162 0.074 1 991 413 91 LYS CD C 28.153 0.056 1 992 413 91 LYS CE C 41.912 0.053 1 993 413 91 LYS N N 115.842 0.041 1 994 414 92 ASN H H 8.178 0.003 1 995 414 92 ASN HA H 4.536 0.010 1 996 414 92 ASN HB2 H 3.068 0.010 2 997 414 92 ASN HB3 H 2.888 0.016 2 998 414 92 ASN HD21 H 6.785 0.004 1 999 414 92 ASN HD22 H 7.512 0.010 1 1000 414 92 ASN C C 171.075 0.000 1 1001 414 92 ASN CA C 54.063 0.092 1 1002 414 92 ASN CB C 37.081 0.083 1 1003 414 92 ASN CG C 177.848 0.009 1 1004 414 92 ASN N N 113.776 0.045 1 1005 414 92 ASN ND2 N 112.878 0.190 1 1006 415 93 PRO HA H 5.002 0.008 1 1007 415 93 PRO HB2 H 2.282 0.009 2 1008 415 93 PRO HB3 H 1.688 0.020 2 1009 415 93 PRO HG2 H 1.880 0.020 2 1010 415 93 PRO HG3 H 1.858 0.022 2 1011 415 93 PRO HD2 H 3.694 0.012 2 1012 415 93 PRO HD3 H 4.176 0.006 2 1013 415 93 PRO C C 175.682 0.003 1 1014 415 93 PRO CA C 63.490 0.069 1 1015 415 93 PRO CB C 33.585 0.073 1 1016 415 93 PRO CG C 28.382 0.099 1 1017 415 93 PRO CD C 50.547 0.069 1 1018 416 94 TRP H H 7.921 0.010 1 1019 416 94 TRP HA H 5.017 0.009 1 1020 416 94 TRP HB2 H 3.336 0.019 2 1021 416 94 TRP HB3 H 3.217 0.016 2 1022 416 94 TRP HD1 H 7.454 0.007 1 1023 416 94 TRP HE1 H 9.781 0.003 1 1024 416 94 TRP HE3 H 7.588 0.010 1 1025 416 94 TRP HZ2 H 7.448 0.008 1 1026 416 94 TRP HZ3 H 7.214 0.007 1 1027 416 94 TRP HH2 H 7.219 0.007 1 1028 416 94 TRP C C 173.607 0.007 1 1029 416 94 TRP CA C 53.995 0.072 1 1030 416 94 TRP CB C 31.507 0.057 1 1031 416 94 TRP CD1 C 128.285 0.050 1 1032 416 94 TRP CE3 C 121.425 0.112 1 1033 416 94 TRP CZ2 C 114.764 0.132 1 1034 416 94 TRP CZ3 C 121.390 0.103 1 1035 416 94 TRP CH2 C 124.047 0.088 1 1036 416 94 TRP N N 117.925 0.039 1 1037 416 94 TRP NE1 N 129.524 0.058 1 1038 417 95 ALA H H 8.878 0.005 1 1039 417 95 ALA HA H 4.755 0.011 1 1040 417 95 ALA HB H 1.183 0.008 1 1041 417 95 ALA C C 174.171 0.002 1 1042 417 95 ALA CA C 51.637 0.088 1 1043 417 95 ALA CB C 19.468 0.074 1 1044 417 95 ALA N N 123.924 0.036 1 1045 418 96 LYS H H 9.235 0.003 1 1046 418 96 LYS HA H 5.021 0.008 1 1047 418 96 LYS HB2 H 1.417 0.019 2 1048 418 96 LYS HB3 H 0.747 0.013 2 1049 418 96 LYS HG2 H 1.359 0.012 2 1050 418 96 LYS HG3 H 1.199 0.012 2 1051 418 96 LYS HD2 H 1.560 0.013 2 1052 418 96 LYS HD3 H 1.216 0.023 2 1053 418 96 LYS HE2 H 2.925 0.010 2 1054 418 96 LYS HE3 H 2.789 0.008 2 1055 418 96 LYS C C 173.451 0.000 1 1056 418 96 LYS CA C 52.564 0.099 1 1057 418 96 LYS CB C 36.983 0.066 1 1058 418 96 LYS CG C 24.316 0.086 1 1059 418 96 LYS CD C 30.141 0.091 1 1060 418 96 LYS CE C 42.433 0.067 1 1061 418 96 LYS N N 129.441 0.057 1 1062 419 97 PRO HA H 3.764 0.011 1 1063 419 97 PRO HB2 H 2.243 0.012 2 1064 419 97 PRO HB3 H 1.795 0.009 2 1065 419 97 PRO HG2 H 2.169 0.018 1 1066 419 97 PRO HG3 H 2.169 0.018 1 1067 419 97 PRO HD2 H 3.881 0.009 2 1068 419 97 PRO HD3 H 4.272 0.008 2 1069 419 97 PRO C C 178.893 0.008 1 1070 419 97 PRO CA C 62.895 0.089 1 1071 419 97 PRO CB C 32.720 0.051 1 1072 419 97 PRO CG C 28.000 0.076 1 1073 419 97 PRO CD C 51.506 0.078 1 1074 420 98 LEU H H 9.179 0.005 1 1075 420 98 LEU HA H 3.803 0.009 1 1076 420 98 LEU HB2 H 1.708 0.012 2 1077 420 98 LEU HB3 H 1.130 0.016 2 1078 420 98 LEU HG H 1.358 0.010 1 1079 420 98 LEU HD1 H 0.740 0.014 2 1080 420 98 LEU HD2 H 0.803 0.015 2 1081 420 98 LEU C C 179.040 0.043 1 1082 420 98 LEU CA C 57.368 0.081 1 1083 420 98 LEU CB C 39.941 0.063 1 1084 420 98 LEU CG C 28.688 0.056 1 1085 420 98 LEU CD1 C 24.062 0.068 2 1086 420 98 LEU CD2 C 26.167 0.106 2 1087 420 98 LEU N N 126.746 0.056 1 1088 421 99 ARG H H 8.014 0.005 1 1089 421 99 ARG HA H 4.059 0.007 1 1090 421 99 ARG HB2 H 1.929 0.010 2 1091 421 99 ARG HB3 H 1.729 0.016 2 1092 421 99 ARG HG2 H 1.601 0.009 1 1093 421 99 ARG HG3 H 1.601 0.009 1 1094 421 99 ARG HD2 H 3.203 0.008 2 1095 421 99 ARG HD3 H 3.202 0.008 2 1096 421 99 ARG HE H 7.312 0.007 1 1097 421 99 ARG C C 178.140 0.013 1 1098 421 99 ARG CA C 59.093 0.062 1 1099 421 99 ARG CB C 29.956 0.074 1 1100 421 99 ARG CG C 27.170 0.052 1 1101 421 99 ARG CD C 42.951 0.075 1 1102 421 99 ARG N N 118.262 0.067 1 1103 421 99 ARG NE N 83.944 0.034 1 1104 422 100 GLN H H 7.258 0.004 1 1105 422 100 GLN HA H 4.210 0.011 1 1106 422 100 GLN HB2 H 2.209 0.020 2 1107 422 100 GLN HB3 H 2.141 0.024 2 1108 422 100 GLN HG2 H 2.475 0.006 2 1109 422 100 GLN HG3 H 2.475 0.006 2 1110 422 100 GLN HE21 H 7.011 0.005 1 1111 422 100 GLN HE22 H 7.698 0.006 1 1112 422 100 GLN C C 177.594 0.012 1 1113 422 100 GLN CA C 57.733 0.095 1 1114 422 100 GLN CB C 29.178 0.075 1 1115 422 100 GLN CG C 34.254 0.044 1 1116 422 100 GLN CD C 179.379 0.017 1 1117 422 100 GLN N N 116.539 0.041 1 1118 422 100 GLN NE2 N 111.548 0.260 1 1119 423 101 VAL H H 7.090 0.005 1 1120 423 101 VAL HA H 3.548 0.014 1 1121 423 101 VAL HB H 2.045 0.008 1 1122 423 101 VAL HG1 H 0.470 0.013 2 1123 423 101 VAL HG2 H 0.946 0.008 2 1124 423 101 VAL C C 177.040 0.007 1 1125 423 101 VAL CA C 65.447 0.068 1 1126 423 101 VAL CB C 32.553 0.093 1 1127 423 101 VAL CG1 C 21.044 0.061 2 1128 423 101 VAL CG2 C 21.779 0.089 2 1129 423 101 VAL N N 119.665 0.042 1 1130 424 102 GLN H H 8.553 0.005 1 1131 424 102 GLN HA H 3.565 0.010 1 1132 424 102 GLN HB2 H 2.015 0.023 2 1133 424 102 GLN HB3 H 1.906 0.018 2 1134 424 102 GLN HG2 H 2.301 0.023 2 1135 424 102 GLN HG3 H 2.209 0.023 2 1136 424 102 GLN HE21 H 6.506 0.005 1 1137 424 102 GLN HE22 H 7.315 0.009 1 1138 424 102 GLN C C 177.994 0.001 1 1139 424 102 GLN CA C 58.883 0.070 1 1140 424 102 GLN CB C 27.060 0.076 1 1141 424 102 GLN CG C 35.057 0.097 1 1142 424 102 GLN N N 115.032 0.037 1 1143 424 102 GLN NE2 N 109.441 0.152 1 1144 425 103 ALA H H 7.366 0.008 1 1145 425 103 ALA HA H 4.158 0.010 1 1146 425 103 ALA HB H 1.462 0.007 1 1147 425 103 ALA C C 178.545 0.003 1 1148 425 103 ALA CA C 54.275 0.070 1 1149 425 103 ALA CB C 18.322 0.066 1 1150 425 103 ALA N N 120.742 0.037 1 1151 426 104 ASP H H 7.628 0.004 1 1152 426 104 ASP HA H 4.708 0.010 1 1153 426 104 ASP HB2 H 2.928 0.022 2 1154 426 104 ASP HB3 H 2.862 0.021 2 1155 426 104 ASP C C 176.876 0.006 1 1156 426 104 ASP CA C 55.223 0.057 1 1157 426 104 ASP CB C 42.500 0.095 1 1158 426 104 ASP N N 117.066 0.036 1 1159 427 105 LEU H H 7.242 0.007 1 1160 427 105 LEU HA H 4.299 0.012 1 1161 427 105 LEU HB2 H 1.603 0.006 2 1162 427 105 LEU HB3 H 1.394 0.014 2 1163 427 105 LEU HG H 1.603 0.006 1 1164 427 105 LEU HD1 H 0.493 0.013 2 1165 427 105 LEU HD2 H 0.536 0.017 2 1166 427 105 LEU C C 176.118 0.002 1 1167 427 105 LEU CA C 54.986 0.092 1 1168 427 105 LEU CB C 42.078 0.061 1 1169 427 105 LEU CG C 25.637 0.164 1 1170 427 105 LEU CD1 C 22.916 0.053 2 1171 427 105 LEU CD2 C 26.113 0.102 2 1172 427 105 LEU N N 119.853 0.042 1 1173 428 106 LYS H H 7.812 0.004 1 1174 428 106 LYS HA H 4.070 0.006 1 1175 428 106 LYS HB2 H 1.800 0.012 2 1176 428 106 LYS HB3 H 1.728 0.016 2 1177 428 106 LYS HG2 H 1.439 0.004 2 1178 428 106 LYS HG3 H 1.438 0.005 2 1179 428 106 LYS HD2 H 1.648 0.003 1 1180 428 106 LYS HD3 H 1.648 0.003 1 1181 428 106 LYS HE2 H 2.969 0.002 1 1182 428 106 LYS HE3 H 2.969 0.002 1 1183 428 106 LYS C C 181.666 0.000 1 1184 428 106 LYS CA C 57.937 0.079 1 1185 428 106 LYS CB C 33.485 0.028 1 1186 428 106 LYS CG C 24.877 0.061 1 1187 428 106 LYS CD C 28.804 0.114 1 1188 428 106 LYS CE C 42.198 0.019 1 1189 428 106 LYS N N 127.083 0.050 1 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $15N_DamX stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Sz _T1_value_units s _Mol_system_component_name 'DamX SPOR domain' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 1 MET N 0.6902 0.0962 2 2 ARG N 0.6424 0.1080 3 3 GLY N 0.6475 0.0878 4 4 SER N 0.5971 0.0959 5 11 GLY N 0.5216 0.0491 6 12 SER N 0.5493 0.0303 7 13 ASN N 0.6213 0.0796 8 14 ASN N 0.5189 0.0709 9 15 ASN N 0.6355 0.0872 10 16 GLY N 0.5447 0.0411 11 17 SER N 0.4908 0.0382 12 18 LEU N 0.5372 0.0334 13 19 LYS N 0.5625 0.0121 14 20 SER N 0.5686 0.0276 15 21 ALA N 0.6744 0.0262 16 23 SER N 0.5435 0.0183 17 24 SER N 0.5397 0.0132 18 25 HIS N 0.5923 0.0143 19 26 TYR N 0.6189 0.0478 20 27 THR N 0.5907 0.0149 21 28 LEU N 0.6195 0.0184 22 29 GLN N 0.6080 0.0168 23 30 LEU N 0.6104 0.0283 24 31 SER N 0.6066 0.0105 25 32 SER N 0.5739 0.0278 26 33 SER N 0.6188 0.0110 27 34 SER N 0.5380 0.0244 28 35 ASN N 0.6058 0.0146 29 36 TYR N 0.6089 0.0172 30 37 ASP N 0.6018 0.0254 31 38 ASN N 0.5861 0.0123 32 39 LEU N 0.6022 0.0156 33 40 ASN N 0.6049 0.0155 34 41 GLY N 0.5815 0.0128 35 42 TRP N 0.5785 0.0311 36 43 ALA N 0.5515 0.0278 37 44 LYS N 0.6484 0.0291 38 45 LYS N 0.6070 0.0234 39 46 GLU N 0.6160 0.0209 40 47 ASN N 0.6434 0.0103 41 48 LEU N 0.6190 0.0272 42 49 LYS N 0.6436 0.0203 43 50 ASN N 0.5505 0.0437 44 51 TYR N 0.6430 0.0132 45 52 VAL N 0.6179 0.0177 46 53 VAL N 0.6179 0.0076 47 54 TYR N 0.5875 0.0202 48 55 GLU N 0.6001 0.0080 49 56 THR N 0.6232 0.0259 50 57 THR N 0.6467 0.0130 51 58 ARG N 0.6773 0.0144 52 60 GLY N 0.5817 0.0216 53 61 GLN N 0.7896 0.1044 54 63 TRP N 0.6159 0.0393 55 64 TYR N 0.6106 0.0477 56 65 VAL N 0.6191 0.0254 57 66 LEU N 0.5840 0.0192 58 67 VAL N 0.6144 0.0214 59 68 SER N 0.6091 0.0121 60 69 GLY N 0.6143 0.0147 61 70 VAL N 0.6327 0.0230 62 71 TYR N 0.6272 0.0146 63 72 ALA N 0.6064 0.0150 64 73 SER N 0.6208 0.0186 65 74 LYS N 0.5452 0.0241 66 75 GLU N 0.5908 0.0199 67 76 GLU N 0.5719 0.0110 68 77 ALA N 0.6024 0.0108 69 78 LYS N 0.5905 0.0200 70 79 LYS N 0.6050 0.0344 71 80 ALA N 0.6076 0.0053 72 81 VAL N 0.5988 0.0214 73 82 SER N 0.6302 0.0061 74 83 THR N 0.6082 0.0102 75 84 LEU N 0.5889 0.0071 76 86 ALA N 0.5430 0.0369 77 87 ASP N 0.5380 0.0104 78 88 VAL N 0.6348 0.0086 79 89 GLN N 0.6000 0.0098 80 90 ALA N 0.5970 0.0161 81 91 LYS N 0.6020 0.0122 82 92 ASN N 0.6429 0.0205 83 94 TRP N 0.6209 0.0187 84 95 ALA N 0.6278 0.0214 85 96 LYS N 0.6092 0.0196 86 98 LEU N 0.6191 0.0282 87 99 ARG N 0.6098 0.0163 88 100 GLN N 0.6295 0.0362 89 101 VAL N 0.7001 0.0186 90 102 GLN N 0.6083 0.0290 91 103 ALA N 0.5823 0.0104 92 104 ASP N 0.6295 0.0122 93 105 LEU N 0.6475 0.0230 94 106 LYS N 0.5903 0.0066 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $15N_DamX stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type S(+,-) _T2_value_units s _Mol_system_component_name 'DamX SPOR domain' _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 1 MET N 0.2606 0.1191 . . 2 2 ARG N 0.8507 0.0696 . . 3 3 GLY N 0.2158 0.0370 . . 4 4 SER N 0.2514 0.0559 . . 5 11 GLY N 0.1275 0.0300 . . 6 12 SER N 0.1581 0.0206 . . 7 13 ASN N 0.1454 0.0284 . . 8 14 ASN N 0.1426 0.0173 . . 9 15 ASN N 0.1211 0.0179 . . 10 16 GLY N 0.1218 0.0134 . . 11 17 SER N 0.1115 0.0053 . . 12 18 LEU N 0.0922 0.0033 . . 13 19 LYS N 0.0897 0.0052 . . 14 20 SER N 0.0767 0.0029 . . 15 21 ALA N 0.1200 0.0117 . . 16 23 SER N 0.1103 0.0050 . . 17 24 SER N 0.1165 0.0447 . . 18 25 HIS N 0.0771 0.0079 . . 19 26 TYR N 0.1061 0.0099 . . 20 27 THR N 0.1076 0.0060 . . 21 28 LEU N 0.1094 0.0073 . . 22 29 GLN N 0.1020 0.0057 . . 23 30 LEU N 0.1007 0.0034 . . 24 31 SER N 0.1023 0.0018 . . 25 32 SER N 0.1151 0.0041 . . 26 33 SER N 0.1061 0.0026 . . 27 34 SER N 0.1107 0.0055 . . 28 35 ASN N 0.1000 0.0013 . . 29 36 TYR N 0.1020 0.0061 . . 30 37 ASP N 0.1068 0.0036 . . 31 38 ASN N 0.1036 0.0055 . . 32 39 LEU N 0.1026 0.0029 . . 33 40 ASN N 0.1046 0.0042 . . 34 41 GLY N 0.1031 0.0031 . . 35 42 TRP N 0.1103 0.0029 . . 36 43 ALA N 0.1036 0.0207 . . 37 44 LYS N 0.1078 0.0054 . . 38 45 LYS N 0.0990 0.0060 . . 39 46 GLU N 0.1024 0.0020 . . 40 47 ASN N 0.1103 0.0053 . . 41 48 LEU N 0.1028 0.0042 . . 42 49 LYS N 0.1202 0.0076 . . 43 50 ASN N 0.1152 0.0069 . . 44 51 TYR N 0.1259 0.0053 . . 45 52 VAL N 0.1091 0.0123 . . 46 53 VAL N 0.1171 0.0065 . . 47 54 TYR N 0.1039 0.0088 . . 48 55 GLU N 0.1058 0.0028 . . 49 56 THR N 0.1032 0.0113 . . 50 57 THR N 0.1144 0.0028 . . 51 58 ARG N 0.1193 0.0105 . . 52 60 GLY N 0.1074 0.0031 . . 53 61 GLN N 0.1116 0.0201 . . 54 63 TRP N 0.1026 0.0041 . . 55 64 TYR N 0.1050 0.0037 . . 56 65 VAL N 0.1009 0.0061 . . 57 66 LEU N 0.1039 0.0044 . . 58 67 VAL N 0.0936 0.0107 . . 59 68 SER N 0.1041 0.0039 . . 60 69 GLY N 0.1029 0.0039 . . 61 70 VAL N 0.1110 0.0036 . . 62 71 TYR N 0.1144 0.0146 . . 63 72 ALA N 0.1132 0.0044 . . 64 73 SER N 0.0995 0.0021 . . 65 74 LYS N 0.1029 0.0062 . . 66 75 GLU N 0.1074 0.0068 . . 67 76 GLU N 0.1041 0.0090 . . 68 77 ALA N 0.1028 0.0030 . . 69 78 LYS N 0.0978 0.0051 . . 70 79 LYS N 0.1096 0.0031 . . 71 80 ALA N 0.1042 0.0060 . . 72 81 VAL N 0.1010 0.0066 . . 73 82 SER N 0.0971 0.0055 . . 74 83 THR N 0.1002 0.0020 . . 75 84 LEU N 0.1057 0.0032 . . 76 86 ALA N 0.0862 0.0047 . . 77 87 ASP N 0.1045 0.0032 . . 78 88 VAL N 0.1088 0.0052 . . 79 89 GLN N 0.1076 0.0081 . . 80 90 ALA N 0.1035 0.0058 . . 81 91 LYS N 0.1136 0.0046 . . 82 92 ASN N 0.1054 0.0020 . . 83 94 TRP N 0.1013 0.0038 . . 84 95 ALA N 0.1133 0.0033 . . 85 96 LYS N 0.0845 0.0066 . . 86 98 LEU N 0.0927 0.0052 . . 87 99 ARG N 0.0901 0.0027 . . 88 100 GLN N 0.0894 0.0048 . . 89 101 VAL N 0.1098 0.0041 . . 90 102 GLN N 0.0635 0.0030 . . 91 103 ALA N 0.0931 0.0072 . . 92 104 ASP N 0.1138 0.0053 . . 93 105 LEU N 0.1207 0.0058 . . 94 106 LYS N 0.2025 0.0156 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '2D {1H}-15N NOE' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'DamX SPOR domain' _Atom_one_atom_name H _Atom_two_atom_name N _Heteronuclear_NOE_value_type 'peak integral' _NOE_reference_value 1 _NOE_reference_description 'Normalized to reference integral by nlinLS, the peak fitting routine in NMRPipe' _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 1 MET -0.632 -0.019 2 ARG -0.472 -0.014 3 GLY -0.579 -0.017 4 SER -0.223 -0.006 11 GLY 0.2538 0.0076 12 SER 0.2882 0.0086 13 ASN 0.2249 0.0067 14 ASN 0.3801 0.0114 15 ASN 0.6091 0.0183 16 GLY 0.5551 0.0167 17 SER 0.5161 0.0155 18 LEU 0.5890 0.0177 19 LYS 0.6302 0.0189 20 SER 0.6844 0.0205 21 ALA 0.6904 0.0207 23 SER 0.6340 0.0190 24 SER 0.7552 0.0227 25 HIS 0.7454 0.0224 26 TYR 0.6822 0.0205 27 THR 0.8156 0.0245 28 LEU 0.7705 0.0231 29 GLN 0.7432 0.0223 30 LEU 0.8515 0.0255 31 SER 0.6851 0.0206 32 SER 0.7055 0.0212 33 SER 0.7145 0.0214 34 SER 0.7374 0.0221 35 ASN 0.7467 0.0224 36 TYR 0.7611 0.0228 37 ASP 0.7158 0.0215 38 ASN 0.7350 0.0221 39 LEU 0.7300 0.0219 40 ASN 0.8058 0.0242 41 GLY 0.7473 0.0224 42 TRP 0.7658 0.0230 43 ALA 0.7742 0.0232 44 LYS 0.7558 0.0227 45 LYS 0.7659 0.0230 46 GLU 0.7502 0.0225 47 ASN 0.7516 0.0225 48 LEU 0.7275 0.0218 49 LYS 0.6137 0.0184 50 ASN 0.4978 0.0149 51 TYR 0.6399 0.0192 52 VAL 0.7411 0.0222 53 VAL 0.7401 0.0222 54 TYR 0.7962 0.0239 55 GLU 0.7133 0.0214 56 THR 0.7532 0.0226 57 THR 0.6930 0.0208 58 ARG 0.7347 0.0220 60 GLY 0.7067 0.0212 61 GLN 0.6252 0.0188 63 TRP 0.6991 0.0210 64 TYR 0.7280 0.0218 65 VAL 0.7273 0.0218 66 LEU 0.7261 0.0218 67 VAL 0.8038 0.0241 68 SER 0.7540 0.0226 69 GLY 0.7128 0.0214 70 VAL 0.8186 0.0246 71 TYR 0.7536 0.0226 72 ALA 0.7383 0.0221 73 SER 0.7615 0.0228 74 LYS 0.7681 0.0230 75 GLU 0.8390 0.0252 76 GLU 0.7349 0.0220 77 ALA 0.7667 0.0230 78 LYS 0.7031 0.0211 79 LYS 0.7700 0.0231 80 ALA 0.7544 0.0226 81 VAL 0.7308 0.0219 82 SER 0.7571 0.0227 83 THR 0.6557 0.0197 84 LEU 0.7873 0.0236 86 ALA 0.7720 0.0232 87 ASP 0.7326 0.0220 88 VAL 0.6819 0.0205 89 GLN 0.7884 0.0237 90 ALA 0.7493 0.0225 91 LYS 0.7339 0.0220 92 ASN 0.6975 0.0209 94 TRP 0.6992 0.0210 95 ALA 0.7685 0.0231 96 LYS 0.7088 0.0213 98 LEU 0.8143 0.0244 99 ARG 0.6412 0.0192 100 GLN 0.7770 0.0233 101 VAL 0.6584 0.0198 102 GLN 0.6759 0.0203 103 ALA 0.6334 0.0190 104 ASP 0.6777 0.0203 105 LEU 0.6339 0.0190 106 LYS 0.4748 0.0142 stop_ save_