data_34055 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; C-terminal domain structure of VSG M1.1 ; _BMRB_accession_number 34055 _BMRB_flat_file_name bmr34055.str _Entry_type original _Submission_date 2016-10-19 _Accession_date 2016-10-19 _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 Jones N. G. . 2 Mott H. R. . 3 Carrington M. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 447 "15N chemical shifts" 81 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-02-27 update BMRB 'update entry citation' 2017-09-14 original author 'original release' stop_ _Original_release_date 2016-11-11 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis for the shielding function of the dynamic trypanosome variant surface glycoprotein coat ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28894098 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bartossek Thomas . . 2 Jones Nicola G. . 3 Schafer Christin . . 4 Cvitkovic Mislav . . 5 Glogger Marius . . 6 Mott Helen R. . 7 Kuper Jochen . . 8 Brennich Martha . . 9 Carrington Mark . . 10 Smith Ana-Suncana S. . 11 Fenz Susanne . . 12 Kisker Caroline . . 13 Engstler Markus . . stop_ _Journal_abbreviation 'Nat. Microbiol.' _Journal_volume 2 _Journal_issue 11 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1523 _Page_last 1532 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Variant surface glycoprotein MITAT 1.1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Variant surface glycoprotein MITAT 1.1' _Molecular_mass 8156.062 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 73 _Mol_residue_sequence ; GSKKQQTESAENKEKICNAA KDNQKACENLKEKGCVFNTE SNKCELKKDVKEKLEKESKE TEGKDEKANTTGS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 371 GLY 2 372 SER 3 373 LYS 4 374 LYS 5 375 GLN 6 376 GLN 7 377 THR 8 378 GLU 9 379 SER 10 380 ALA 11 381 GLU 12 382 ASN 13 383 LYS 14 384 GLU 15 385 LYS 16 386 ILE 17 387 CYS 18 388 ASN 19 389 ALA 20 390 ALA 21 391 LYS 22 392 ASP 23 393 ASN 24 394 GLN 25 395 LYS 26 396 ALA 27 397 CYS 28 398 GLU 29 399 ASN 30 400 LEU 31 401 LYS 32 402 GLU 33 403 LYS 34 404 GLY 35 405 CYS 36 406 VAL 37 407 PHE 38 408 ASN 39 409 THR 40 410 GLU 41 411 SER 42 412 ASN 43 413 LYS 44 414 CYS 45 415 GLU 46 416 LEU 47 417 LYS 48 418 LYS 49 419 ASP 50 420 VAL 51 421 LYS 52 422 GLU 53 423 LYS 54 424 LEU 55 425 GLU 56 426 LYS 57 427 GLU 58 428 SER 59 429 LYS 60 430 GLU 61 431 THR 62 432 GLU 63 433 GLY 64 434 LYS 65 435 ASP 66 436 GLU 67 437 LYS 68 438 ALA 69 439 ASN 70 440 THR 71 441 THR 72 442 GLY 73 443 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 kinetoplastids 5702 Eukaryota . Trypanosoma brucei 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 $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.5 mM [U-15N] Variant surface glycoprotein MITat1.1, 50 mM sodium phosphate, 150 mM sodium chloride, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM [U-15N] 'sodium chloride' 150 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.5 mM Variant surface glycoprotein MITat1.1, 50 mM sodium phosphate, 150 mM sodium chloride, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name ANSIG _Version . loop_ _Vendor _Address _Electronic_address Kraulis . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name AZARA _Version . loop_ _Vendor _Address _Electronic_address Boucher . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNHA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 200 . mM pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 DSS H 1 protons ppm 0.00 external direct . . . 1 DSS N 15 nitrogen ppm 0.00 external 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNHA' '2D 1H-15N HSQC' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 1 373 3 LYS H H 8.447 0.006 1 2 373 3 LYS HA H 4.251 0.002 1 3 373 3 LYS HB2 H 1.704 0.034 1 4 373 3 LYS HB3 H 1.704 0.034 1 5 373 3 LYS HG2 H 1.358 0.000 1 6 373 3 LYS HG3 H 1.358 0.000 1 7 373 3 LYS HD2 H 1.596 0.001 1 8 373 3 LYS HD3 H 1.596 0.001 1 9 373 3 LYS HE2 H 2.910 0.002 1 10 373 3 LYS HE3 H 2.910 0.002 1 11 373 3 LYS N N 123.446 0.019 1 12 374 4 LYS H H 8.315 0.003 1 13 374 4 LYS HA H 4.189 0.000 1 14 374 4 LYS HB2 H 1.681 0.002 1 15 374 4 LYS HB3 H 1.681 0.002 1 16 374 4 LYS HG2 H 1.340 0.007 1 17 374 4 LYS HG3 H 1.340 0.007 1 18 374 4 LYS HD2 H 1.592 0.004 1 19 374 4 LYS HD3 H 1.592 0.004 1 20 374 4 LYS HE2 H 2.912 0.003 1 21 374 4 LYS HE3 H 2.912 0.003 1 22 374 4 LYS N N 122.829 0.016 1 23 375 5 GLN H H 8.355 0.002 1 24 375 5 GLN HA H 4.223 0.002 1 25 375 5 GLN HB2 H 1.998 0.001 2 26 375 5 GLN HB3 H 1.908 0.004 2 27 375 5 GLN HG2 H 2.285 0.001 1 28 375 5 GLN HG3 H 2.285 0.001 1 29 375 5 GLN HE21 H 7.476 0.002 1 30 375 5 GLN HE22 H 6.799 0.005 1 31 375 5 GLN N N 121.658 0.029 1 32 375 5 GLN NE2 N 112.291 0.001 1 33 376 6 GLN H H 8.435 0.003 1 34 376 6 GLN HA H 4.310 0.003 1 35 376 6 GLN HB2 H 2.043 0.009 2 36 376 6 GLN HB3 H 1.936 0.004 2 37 376 6 GLN HG2 H 2.297 0.002 1 38 376 6 GLN HG3 H 2.297 0.002 1 39 376 6 GLN HE21 H 7.487 0.004 1 40 376 6 GLN HE22 H 6.808 0.005 1 41 376 6 GLN N N 121.895 0.012 1 42 376 6 GLN NE2 N 112.242 0.001 1 43 377 7 THR H H 8.166 0.004 1 44 377 7 THR HA H 4.213 0.002 1 45 377 7 THR HB H 4.135 0.007 1 46 377 7 THR HG2 H 1.130 0.004 1 47 377 7 THR N N 115.633 0.012 1 48 378 8 GLU H H 8.378 0.004 1 49 378 8 GLU HA H 4.297 0.005 1 50 378 8 GLU HB2 H 1.947 0.001 2 51 378 8 GLU HB3 H 1.883 0.004 2 52 378 8 GLU HG2 H 2.204 0.003 1 53 378 8 GLU HG3 H 2.204 0.003 1 54 378 8 GLU N N 123.237 0.010 1 55 379 9 SER H H 8.325 0.003 1 56 379 9 SER HA H 4.358 0.003 1 57 379 9 SER HB2 H 4.001 0.007 2 58 379 9 SER HB3 H 3.844 0.005 2 59 379 9 SER N N 116.993 0.022 1 60 380 10 ALA H H 8.601 0.007 1 61 380 10 ALA HA H 4.040 0.007 1 62 380 10 ALA HB H 1.349 0.002 1 63 380 10 ALA N N 125.657 0.017 1 64 381 11 GLU H H 8.383 0.002 1 65 381 11 GLU HA H 4.032 0.004 1 66 381 11 GLU HB2 H 1.910 0.001 1 67 381 11 GLU HB3 H 1.910 0.001 1 68 381 11 GLU HG2 H 2.173 0.004 1 69 381 11 GLU HG3 H 2.173 0.004 1 70 381 11 GLU N N 118.121 0.031 1 71 382 12 ASN H H 8.080 0.002 1 72 382 12 ASN HA H 4.489 0.003 1 73 382 12 ASN HB2 H 2.790 0.002 1 74 382 12 ASN HB3 H 2.790 0.002 1 75 382 12 ASN HD21 H 7.687 0.003 1 76 382 12 ASN HD22 H 6.957 0.002 1 77 382 12 ASN N N 119.398 0.032 1 78 382 12 ASN ND2 N 112.590 0.028 1 79 383 13 LYS H H 8.192 0.005 1 80 383 13 LYS HA H 3.945 0.006 1 81 383 13 LYS HB2 H 1.764 0.006 2 82 383 13 LYS HB3 H 1.883 0.003 2 83 383 13 LYS HG2 H 1.385 0.003 1 84 383 13 LYS HG3 H 1.385 0.003 1 85 383 13 LYS HD2 H 1.603 0.005 1 86 383 13 LYS HD3 H 1.603 0.005 1 87 383 13 LYS HE2 H 2.906 0.004 1 88 383 13 LYS HE3 H 2.906 0.004 1 89 383 13 LYS N N 120.937 0.017 1 90 384 14 GLU H H 8.312 0.003 1 91 384 14 GLU HA H 3.812 0.003 1 92 384 14 GLU HB2 H 2.016 0.003 1 93 384 14 GLU HB3 H 2.016 0.003 1 94 384 14 GLU HG2 H 2.235 0.003 1 95 384 14 GLU HG3 H 2.235 0.003 1 96 384 14 GLU N N 118.821 0.013 1 97 385 15 LYS H H 7.599 0.002 1 98 385 15 LYS HA H 3.892 0.003 1 99 385 15 LYS HB2 H 1.836 0.002 1 100 385 15 LYS HB3 H 1.836 0.002 1 101 385 15 LYS HG2 H 1.373 0.003 2 102 385 15 LYS HG3 H 1.373 0.003 2 103 385 15 LYS HD2 H 1.534 0.004 2 104 385 15 LYS HD3 H 1.612 0.003 2 105 385 15 LYS HE2 H 2.889 0.001 1 106 385 15 LYS HE3 H 2.889 0.001 1 107 385 15 LYS N N 118.205 0.014 1 108 386 16 ILE H H 7.454 0.003 1 109 386 16 ILE HA H 3.667 0.005 1 110 386 16 ILE HB H 2.009 0.005 1 111 386 16 ILE HG12 H 1.197 0.004 2 112 386 16 ILE HG13 H 1.587 0.007 2 113 386 16 ILE HG2 H 0.845 0.002 1 114 386 16 ILE HD1 H 0.772 0.003 1 115 386 16 ILE N N 119.845 0.026 1 116 387 17 CYS H H 7.426 0.002 1 117 387 17 CYS HA H 4.455 0.002 1 118 387 17 CYS HB2 H 2.637 0.008 2 119 387 17 CYS HB3 H 2.472 0.004 2 120 387 17 CYS N N 115.622 0.023 1 121 388 18 ASN H H 8.648 0.002 1 122 388 18 ASN HA H 4.464 0.006 1 123 388 18 ASN HB2 H 2.750 0.002 1 124 388 18 ASN HB3 H 2.750 0.002 1 125 388 18 ASN HD21 H 7.713 0.002 1 126 388 18 ASN HD22 H 7.277 0.005 1 127 388 18 ASN N N 116.581 0.016 1 128 388 18 ASN ND2 N 110.793 0.039 1 129 389 19 ALA H H 7.550 0.002 1 130 389 19 ALA HA H 4.087 0.005 1 131 389 19 ALA HB H 1.443 0.003 1 132 389 19 ALA N N 121.630 0.028 1 133 390 20 ALA H H 7.174 0.002 1 134 390 20 ALA HA H 4.195 0.002 1 135 390 20 ALA HB H 1.358 0.002 1 136 390 20 ALA N N 117.831 0.013 1 137 391 21 LYS H H 7.943 0.002 1 138 391 21 LYS HA H 3.855 0.002 1 139 391 21 LYS HB2 H 1.854 0.006 2 140 391 21 LYS HB3 H 2.010 0.005 2 141 391 21 LYS HG2 H 1.470 0.039 1 142 391 21 LYS HG3 H 1.470 0.039 1 143 391 21 LYS HD2 H 1.690 0.001 1 144 391 21 LYS HD3 H 1.690 0.001 1 145 391 21 LYS HE2 H 2.963 0.003 1 146 391 21 LYS HE3 H 2.963 0.003 1 147 391 21 LYS N N 115.779 0.025 1 148 392 22 ASP H H 8.580 0.003 1 149 392 22 ASP HA H 4.801 0.005 1 150 392 22 ASP HB2 H 3.124 0.010 2 151 392 22 ASP HB3 H 2.707 0.009 2 152 392 22 ASP N N 119.520 0.023 1 153 393 23 ASN H H 8.076 0.002 1 154 393 23 ASN HA H 4.542 0.005 1 155 393 23 ASN HB2 H 3.307 0.007 2 156 393 23 ASN HB3 H 2.646 0.009 2 157 393 23 ASN HD21 H 7.666 0.002 1 158 393 23 ASN HD22 H 6.859 0.005 1 159 393 23 ASN N N 119.355 0.034 1 160 393 23 ASN ND2 N 112.770 0.049 1 161 394 24 GLN H H 8.158 0.001 1 162 394 24 GLN HA H 2.769 0.006 1 163 394 24 GLN HB2 H 1.067 0.282 1 164 394 24 GLN HB3 H 1.067 0.282 1 165 394 24 GLN HG2 H 1.321 0.106 1 166 394 24 GLN HG3 H 1.321 0.106 1 167 394 24 GLN HE21 H 7.395 0.004 1 168 394 24 GLN HE22 H 6.591 0.002 1 169 394 24 GLN N N 127.207 0.024 1 170 394 24 GLN NE2 N 111.017 0.036 1 171 395 25 LYS H H 8.027 0.004 1 172 395 25 LYS HA H 3.879 0.003 1 173 395 25 LYS HB2 H 1.722 0.003 1 174 395 25 LYS HB3 H 1.722 0.003 1 175 395 25 LYS HG2 H 1.309 0.003 1 176 395 25 LYS HG3 H 1.309 0.003 1 177 395 25 LYS HD2 H 1.570 0.005 1 178 395 25 LYS HD3 H 1.570 0.005 1 179 395 25 LYS HE2 H 2.873 0.002 1 180 395 25 LYS HE3 H 2.873 0.002 1 181 395 25 LYS N N 120.175 0.032 1 182 396 26 ALA H H 7.776 0.002 1 183 396 26 ALA HA H 3.973 0.004 1 184 396 26 ALA HB H 1.358 0.002 1 185 396 26 ALA N N 121.562 0.027 1 186 397 27 CYS H H 8.013 0.002 1 187 397 27 CYS HA H 4.071 0.006 1 188 397 27 CYS HB2 H 3.053 0.013 2 189 397 27 CYS HB3 H 2.899 0.009 2 190 397 27 CYS N N 117.205 0.028 1 191 398 28 GLU H H 8.520 0.002 1 192 398 28 GLU HA H 3.938 0.003 1 193 398 28 GLU HB2 H 2.066 0.046 1 194 398 28 GLU HB3 H 2.066 0.046 1 195 398 28 GLU HG2 H 2.285 0.066 1 196 398 28 GLU HG3 H 2.285 0.066 1 197 398 28 GLU N N 121.652 0.023 1 198 399 29 ASN H H 7.625 0.002 1 199 399 29 ASN HA H 4.617 0.002 1 200 399 29 ASN HB2 H 2.856 0.011 2 201 399 29 ASN HB3 H 2.796 0.012 2 202 399 29 ASN HD21 H 7.476 0.003 1 203 399 29 ASN HD22 H 6.792 0.002 1 204 399 29 ASN N N 117.296 0.021 1 205 399 29 ASN ND2 N 111.600 0.024 1 206 400 30 LEU H H 7.475 0.003 1 207 400 30 LEU HA H 4.454 0.003 1 208 400 30 LEU HB2 H 1.747 0.013 1 209 400 30 LEU HB3 H 1.747 0.013 1 210 400 30 LEU HG H 1.675 0.008 1 211 400 30 LEU HD1 H 0.712 0.002 2 212 400 30 LEU HD2 H 0.900 0.004 2 213 400 30 LEU N N 119.374 0.032 1 214 401 31 LYS H H 7.559 0.003 1 215 401 31 LYS HA H 4.258 0.003 1 216 401 31 LYS HB2 H 1.910 0.004 2 217 401 31 LYS HB3 H 2.151 0.006 2 218 401 31 LYS HG2 H 1.465 0.003 1 219 401 31 LYS HG3 H 1.465 0.003 1 220 401 31 LYS HD2 H 1.720 0.003 1 221 401 31 LYS HD3 H 1.720 0.003 1 222 401 31 LYS HE2 H 2.981 0.003 1 223 401 31 LYS HE3 H 2.981 0.003 1 224 401 31 LYS N N 124.520 0.009 1 225 402 32 GLU H H 9.098 0.003 1 226 402 32 GLU HA H 4.186 0.004 1 227 402 32 GLU HB2 H 2.061 0.006 2 228 402 32 GLU HB3 H 1.949 0.011 2 229 402 32 GLU HG2 H 2.243 0.005 1 230 402 32 GLU HG3 H 2.243 0.005 1 231 402 32 GLU N N 118.539 0.043 1 232 403 33 LYS H H 7.587 0.002 1 233 403 33 LYS HA H 4.353 0.002 1 234 403 33 LYS HB2 H 1.924 0.005 2 235 403 33 LYS HB3 H 2.104 0.011 2 236 403 33 LYS HG2 H 1.340 0.002 1 237 403 33 LYS HG3 H 1.340 0.002 1 238 403 33 LYS HD2 H 1.522 0.020 1 239 403 33 LYS HD3 H 1.522 0.020 1 240 403 33 LYS HE2 H 2.895 0.006 1 241 403 33 LYS HE3 H 2.895 0.006 1 242 403 33 LYS N N 117.009 0.010 1 243 404 34 GLY H H 7.740 0.002 1 244 404 34 GLY HA2 H 3.672 0.008 2 245 404 34 GLY HA3 H 4.199 0.010 2 246 404 34 GLY N N 132.741 0.014 1 247 405 35 CYS H H 6.835 0.003 1 248 405 35 CYS HA H 5.303 0.003 1 249 405 35 CYS HB2 H 3.003 0.008 2 250 405 35 CYS HB3 H 2.159 0.008 2 251 405 35 CYS N N 116.331 0.024 1 252 406 36 VAL H H 9.686 0.002 1 253 406 36 VAL HA H 4.362 0.003 1 254 406 36 VAL HB H 1.943 0.003 1 255 406 36 VAL HG1 H 0.812 0.003 1 256 406 36 VAL HG2 H 0.812 0.003 1 257 406 36 VAL N N 121.433 0.019 1 258 407 37 PHE H H 9.046 0.003 1 259 407 37 PHE HA H 4.560 0.003 1 260 407 37 PHE HB2 H 2.801 0.173 1 261 407 37 PHE HB3 H 2.801 0.173 1 262 407 37 PHE HD1 H 6.772 0.004 1 263 407 37 PHE HD2 H 6.772 0.004 1 264 407 37 PHE HE1 H 7.078 0.003 1 265 407 37 PHE HE2 H 7.078 0.003 1 266 407 37 PHE HZ H 6.920 0.007 1 267 407 37 PHE N N 126.436 0.025 1 268 408 38 ASN H H 7.999 0.005 1 269 408 38 ASN HA H 4.576 0.004 1 270 408 38 ASN HB2 H 2.219 0.012 2 271 408 38 ASN HB3 H 3.056 0.003 2 272 408 38 ASN HD21 H 8.080 0.002 1 273 408 38 ASN HD22 H 6.866 0.002 1 274 408 38 ASN N N 128.639 0.025 1 275 408 38 ASN ND2 N 113.365 0.027 1 276 409 39 THR H H 8.406 0.003 1 277 409 39 THR HA H 3.935 0.002 1 278 409 39 THR HB H 4.332 0.007 1 279 409 39 THR HG2 H 1.356 0.002 1 280 409 39 THR N N 116.980 0.018 1 281 410 40 GLU H H 8.325 0.002 1 282 410 40 GLU HA H 4.109 0.003 1 283 410 40 GLU HB2 H 2.017 0.009 1 284 410 40 GLU HB3 H 2.017 0.009 1 285 410 40 GLU HG2 H 2.136 0.013 1 286 410 40 GLU HG3 H 2.136 0.013 1 287 410 40 GLU N N 122.025 0.061 1 288 411 41 SER H H 7.299 0.002 1 289 411 41 SER HA H 4.232 0.003 1 290 411 41 SER HB2 H 3.559 0.003 1 291 411 41 SER HB3 H 3.559 0.003 1 292 411 41 SER N N 111.643 0.019 1 293 412 42 ASN H H 7.901 0.002 1 294 412 42 ASN HA H 3.965 0.006 1 295 412 42 ASN HB2 H 3.183 0.012 2 296 412 42 ASN HB3 H 2.439 0.009 2 297 412 42 ASN HD21 H 7.444 0.003 1 298 412 42 ASN HD22 H 6.890 0.003 1 299 412 42 ASN N N 121.263 0.016 1 300 412 42 ASN ND2 N 112.025 0.022 1 301 413 43 LYS H H 6.799 0.002 1 302 413 43 LYS HA H 4.417 0.003 1 303 413 43 LYS HB2 H 1.444 0.008 1 304 413 43 LYS HB3 H 1.444 0.008 1 305 413 43 LYS HG2 H 1.060 0.005 1 306 413 43 LYS HG3 H 1.060 0.005 1 307 413 43 LYS HD2 H 1.337 0.010 1 308 413 43 LYS HD3 H 1.337 0.010 1 309 413 43 LYS HE2 H 2.823 0.002 1 310 413 43 LYS HE3 H 2.823 0.002 1 311 413 43 LYS N N 113.174 0.023 1 312 414 44 CYS H H 8.281 0.002 1 313 414 44 CYS HA H 4.854 0.004 1 314 414 44 CYS HB2 H 3.437 0.003 2 315 414 44 CYS HB3 H 2.677 0.008 2 316 414 44 CYS N N 122.482 0.041 1 317 415 45 GLU H H 9.055 0.003 1 318 415 45 GLU HA H 4.574 0.005 1 319 415 45 GLU HB2 H 1.956 0.007 1 320 415 45 GLU HB3 H 1.956 0.007 1 321 415 45 GLU HG2 H 1.816 0.013 1 322 415 45 GLU HG3 H 1.816 0.013 1 323 415 45 GLU N N 126.023 0.043 1 324 416 46 LEU H H 8.656 0.005 1 325 416 46 LEU HA H 4.499 0.003 1 326 416 46 LEU HB2 H 1.657 0.038 1 327 416 46 LEU HB3 H 1.657 0.038 1 328 416 46 LEU HG H 1.011 0.005 1 329 416 46 LEU HD1 H 0.859 0.002 2 330 416 46 LEU HD2 H 0.780 0.002 2 331 416 46 LEU N N 122.571 0.018 1 332 417 47 LYS H H 8.519 0.002 1 333 417 47 LYS HA H 4.074 0.005 1 334 417 47 LYS HB2 H 1.668 0.016 2 335 417 47 LYS HB3 H 1.786 0.008 2 336 417 47 LYS HG2 H 1.388 0.005 1 337 417 47 LYS HG3 H 1.388 0.005 1 338 417 47 LYS HD2 H 1.591 0.003 1 339 417 47 LYS HD3 H 1.591 0.003 1 340 417 47 LYS N N 127.652 0.024 1 341 418 48 LYS H H 8.538 0.002 1 342 418 48 LYS HA H 4.096 0.004 1 343 418 48 LYS HB2 H 1.718 0.003 1 344 418 48 LYS HB3 H 1.718 0.003 1 345 418 48 LYS HG2 H 1.356 0.004 1 346 418 48 LYS HG3 H 1.356 0.004 1 347 418 48 LYS HD2 H 1.584 0.002 1 348 418 48 LYS HD3 H 1.584 0.002 1 349 418 48 LYS HE2 H 2.897 0.003 1 350 418 48 LYS HE3 H 2.897 0.003 1 351 418 48 LYS N N 125.662 0.016 1 352 419 49 ASP H H 8.477 0.002 1 353 419 49 ASP HA H 4.448 0.003 1 354 419 49 ASP HB2 H 2.598 0.007 2 355 419 49 ASP HB3 H 2.490 0.009 2 356 419 49 ASP N N 119.506 0.011 1 357 420 50 VAL H H 7.677 0.009 1 358 420 50 VAL HA H 3.871 0.004 1 359 420 50 VAL HB H 2.038 0.005 1 360 420 50 VAL HG1 H 0.881 0.004 1 361 420 50 VAL HG2 H 0.881 0.004 1 362 420 50 VAL N N 120.612 0.017 1 363 421 51 LYS H H 8.161 0.005 1 364 421 51 LYS HA H 4.004 0.005 1 365 421 51 LYS HB2 H 1.649 0.007 2 366 421 51 LYS HB3 H 1.791 0.004 2 367 421 51 LYS HG2 H 1.315 0.002 1 368 421 51 LYS HG3 H 1.315 0.002 1 369 421 51 LYS HD2 H 1.589 0.000 1 370 421 51 LYS HD3 H 1.589 0.000 1 371 421 51 LYS HE2 H 2.883 0.002 1 372 421 51 LYS HE3 H 2.883 0.002 1 373 421 51 LYS N N 123.071 0.019 1 374 422 52 GLU H H 8.293 0.002 1 375 422 52 GLU HA H 4.071 0.004 1 376 422 52 GLU HB2 H 1.908 0.004 1 377 422 52 GLU HB3 H 1.908 0.004 1 378 422 52 GLU HG2 H 2.163 0.007 2 379 422 52 GLU HG3 H 2.247 0.004 2 380 422 52 GLU N N 119.918 0.024 1 381 423 53 LYS H H 7.942 0.008 1 382 423 53 LYS HA H 4.128 0.005 1 383 423 53 LYS HB2 H 1.784 0.008 2 384 423 53 LYS HB3 H 1.745 0.001 2 385 423 53 LYS HG2 H 1.358 0.043 1 386 423 53 LYS HG3 H 1.358 0.043 1 387 423 53 LYS HD2 H 1.594 0.003 1 388 423 53 LYS HD3 H 1.594 0.003 1 389 423 53 LYS HE2 H 2.905 0.003 1 390 423 53 LYS HE3 H 2.905 0.003 1 391 423 53 LYS N N 121.403 0.018 1 392 424 54 LEU H H 8.103 0.005 1 393 424 54 LEU HA H 4.194 0.003 1 394 424 54 LEU HB2 H 1.637 0.004 1 395 424 54 LEU HB3 H 1.637 0.004 1 396 424 54 LEU HG H 1.480 0.010 1 397 424 54 LEU HD1 H 0.788 0.004 1 398 424 54 LEU HD2 H 0.788 0.004 1 399 424 54 LEU N N 121.959 0.061 1 400 425 55 GLU H H 8.252 0.003 1 401 425 55 GLU HA H 4.143 0.005 1 402 425 55 GLU HB2 H 1.923 0.001 1 403 425 55 GLU HB3 H 1.923 0.001 1 404 425 55 GLU HG2 H 2.165 0.001 1 405 425 55 GLU HG3 H 2.165 0.001 1 406 425 55 GLU N N 120.976 0.012 1 407 426 56 LYS H H 8.093 0.005 1 408 426 56 LYS HA H 4.154 0.001 1 409 426 56 LYS HB2 H 1.764 0.005 1 410 426 56 LYS HB3 H 1.764 0.005 1 411 426 56 LYS HG2 H 1.398 0.010 1 412 426 56 LYS HG3 H 1.398 0.010 1 413 426 56 LYS HD2 H 1.609 0.002 1 414 426 56 LYS HD3 H 1.609 0.002 1 415 426 56 LYS HE2 H 2.911 0.001 1 416 426 56 LYS HE3 H 2.911 0.001 1 417 426 56 LYS N N 121.213 0.039 1 418 427 57 GLU H H 8.259 0.006 1 419 427 57 GLU HA H 4.178 0.011 1 420 427 57 GLU HB2 H 1.929 0.010 1 421 427 57 GLU HB3 H 1.929 0.010 1 422 427 57 GLU HG2 H 2.255 0.008 1 423 427 57 GLU HG3 H 2.255 0.008 1 424 427 57 GLU N N 120.841 0.015 1 425 428 58 SER H H 8.187 0.005 1 426 428 58 SER HA H 4.351 0.004 1 427 428 58 SER HB2 H 3.822 0.003 1 428 428 58 SER HB3 H 3.822 0.003 1 429 428 58 SER N N 116.427 0.024 1 430 429 59 LYS H H 8.184 0.005 1 431 429 59 LYS HA H 4.262 0.002 1 432 429 59 LYS HB2 H 1.708 0.002 2 433 429 59 LYS HB3 H 1.794 0.002 2 434 429 59 LYS HG2 H 1.371 0.004 1 435 429 59 LYS HG3 H 1.371 0.004 1 436 429 59 LYS HD2 H 1.594 0.001 1 437 429 59 LYS HD3 H 1.594 0.001 1 438 429 59 LYS HE2 H 2.901 0.002 1 439 429 59 LYS HE3 H 2.901 0.002 1 440 429 59 LYS N N 122.721 0.014 1 441 430 60 GLU H H 8.310 0.003 1 442 430 60 GLU HA H 4.237 0.002 1 443 430 60 GLU HB2 H 1.937 0.042 1 444 430 60 GLU HB3 H 1.937 0.042 1 445 430 60 GLU HG2 H 2.222 0.011 1 446 430 60 GLU HG3 H 2.222 0.011 1 447 430 60 GLU N N 121.168 0.033 1 448 431 61 THR H H 8.050 0.003 1 449 431 61 THR HA H 4.234 0.002 1 450 431 61 THR HB H 4.171 0.003 1 451 431 61 THR HG2 H 1.119 0.002 1 452 431 61 THR N N 113.914 0.035 1 453 432 62 GLU H H 8.267 0.004 1 454 432 62 GLU HA H 4.219 0.003 1 455 432 62 GLU HB2 H 1.940 0.037 1 456 432 62 GLU HB3 H 1.940 0.037 1 457 432 62 GLU HG2 H 2.194 0.003 1 458 432 62 GLU HG3 H 2.194 0.003 1 459 432 62 GLU N N 123.128 0.010 1 460 433 63 GLY H H 8.421 0.005 1 461 433 63 GLY HA2 H 3.870 0.006 1 462 433 63 GLY HA3 H 3.870 0.006 1 463 433 63 GLY N N 110.049 0.015 1 464 434 64 LYS H H 8.069 0.003 1 465 434 64 LYS HA H 4.234 0.004 1 466 434 64 LYS HB2 H 1.713 0.033 1 467 434 64 LYS HB3 H 1.713 0.033 1 468 434 64 LYS HG2 H 1.301 0.005 1 469 434 64 LYS HG3 H 1.301 0.005 1 470 434 64 LYS HD2 H 1.575 0.000 1 471 434 64 LYS HD3 H 1.575 0.000 1 472 434 64 LYS HE2 H 2.899 0.001 1 473 434 64 LYS HE3 H 2.899 0.001 1 474 434 64 LYS N N 120.476 0.011 1 475 435 65 ASP H H 8.339 0.004 1 476 435 65 ASP HA H 4.514 0.003 1 477 435 65 ASP HB2 H 2.638 0.008 2 478 435 65 ASP HB3 H 2.516 0.007 2 479 435 65 ASP N N 121.225 0.030 1 480 436 66 GLU H H 8.330 0.004 1 481 436 66 GLU HA H 4.164 0.001 1 482 436 66 GLU HB2 H 1.857 0.005 1 483 436 66 GLU HB3 H 1.857 0.005 1 484 436 66 GLU HG2 H 2.183 0.010 1 485 436 66 GLU HG3 H 2.183 0.010 1 486 436 66 GLU N N 121.882 0.020 1 487 437 67 LYS H H 8.246 0.002 1 488 437 67 LYS HA H 4.188 0.002 1 489 437 67 LYS HB2 H 1.703 0.001 2 490 437 67 LYS HB3 H 1.759 0.003 2 491 437 67 LYS HG2 H 1.343 0.008 1 492 437 67 LYS HG3 H 1.343 0.008 1 493 437 67 LYS HD2 H 1.596 0.006 1 494 437 67 LYS HD3 H 1.596 0.006 1 495 437 67 LYS HE2 H 2.914 0.002 1 496 437 67 LYS HE3 H 2.914 0.002 1 497 437 67 LYS N N 121.401 0.057 1 498 438 68 ALA H H 8.098 0.003 1 499 438 68 ALA HA H 4.198 0.003 1 500 438 68 ALA HB H 1.301 0.007 1 501 438 68 ALA N N 124.164 0.018 1 502 439 69 ASN H H 8.320 0.003 1 503 439 69 ASN HA H 4.687 0.008 1 504 439 69 ASN HB2 H 2.753 0.046 1 505 439 69 ASN HB3 H 2.753 0.046 1 506 439 69 ASN HD21 H 7.538 0.003 1 507 439 69 ASN HD22 H 6.846 0.003 1 508 439 69 ASN N N 117.728 0.025 1 509 439 69 ASN ND2 N 112.683 0.034 1 510 440 70 THR H H 8.101 0.003 1 511 440 70 THR HA H 4.358 0.005 1 512 440 70 THR HB H 4.235 0.004 1 513 440 70 THR HG2 H 1.114 0.002 1 514 440 70 THR N N 113.891 0.012 1 515 441 71 THR H H 8.134 0.002 1 516 441 71 THR HA H 4.300 0.003 1 517 441 71 THR HB H 4.192 0.004 1 518 441 71 THR HG2 H 1.140 0.003 1 519 441 71 THR N N 115.499 0.016 1 520 442 72 GLY H H 8.347 0.004 1 521 442 72 GLY HA2 H 3.927 0.005 1 522 442 72 GLY HA3 H 3.927 0.005 1 523 442 72 GLY N N 111.772 0.000 1 524 443 73 SER H H 7.834 0.003 1 525 443 73 SER HA H 4.213 0.002 1 526 443 73 SER HB2 H 3.757 0.001 1 527 443 73 SER HB3 H 3.757 0.001 1 528 443 73 SER N N 121.149 0.019 1 stop_ save_