data_15764 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for Ca2+-Binding Domain 1 of the Na+/Ca2+ Exchanger in the Absence of Ca2+ ; _BMRB_accession_number 15764 _BMRB_flat_file_name bmr15764.str _Entry_type original _Submission_date 2008-05-09 _Accession_date 2008-05-09 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Johnson Eric . . 2 Bruschweiler-Li Lei . . 3 Showalter Scott A. . 4 Vuister Geerten W. . 5 Zhang Fengli . . 6 Bruschweiler Rafael . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 127 "13C chemical shifts" 356 "15N chemical shifts" 127 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-06-30 original author . stop_ _Original_release_date 2008-06-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure and Dynamics of Ca2+-Binding Domain 1 of the Na+/Ca2+ Exchanger in the Presence and in the Absence of Ca2+' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18280495 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Johnson Eric . . 2 Bruschweiler-Li Lei . . 3 Showalter Scott A. . 4 Vuister Geerten W. . 5 Zhang Fengli . . 6 Bruschweiler Rafael . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 377 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 945 _Page_last 955 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CBD1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CBD1 $CBD1 stop_ _System_molecular_weight 16193 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'ion binding' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CBD1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CBD1 _Molecular_mass 16193 _Mol_thiol_state 'all free' loop_ _Biological_function 'ion binding' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 147 _Mol_residue_sequence ; MSHHHHHHVSKIFFEQGTYQ CLENCGTVALTIIRRGGDLT NTVFVDFRTEDGTANAGSDY EFTEGTVVFKPGETQKEIRV GIIDDDIFEEDENFLVHLSN VKVSSEASEDGILEANHVSA LACLGSPSTATVTIFDDDHA GIFTFEE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -7 MET 2 -6 SER 3 -5 HIS 4 -4 HIS 5 -3 HIS 6 -2 HIS 7 -1 HIS 8 0 HIS 9 371 VAL 10 372 SER 11 373 LYS 12 374 ILE 13 375 PHE 14 376 PHE 15 377 GLU 16 378 GLN 17 379 GLY 18 380 THR 19 381 TYR 20 382 GLN 21 383 CYS 22 384 LEU 23 385 GLU 24 386 ASN 25 387 CYS 26 388 GLY 27 389 THR 28 390 VAL 29 391 ALA 30 392 LEU 31 393 THR 32 394 ILE 33 395 ILE 34 396 ARG 35 397 ARG 36 398 GLY 37 399 GLY 38 400 ASP 39 401 LEU 40 402 THR 41 403 ASN 42 404 THR 43 405 VAL 44 406 PHE 45 407 VAL 46 408 ASP 47 409 PHE 48 410 ARG 49 411 THR 50 412 GLU 51 413 ASP 52 414 GLY 53 415 THR 54 416 ALA 55 417 ASN 56 418 ALA 57 419 GLY 58 420 SER 59 421 ASP 60 422 TYR 61 423 GLU 62 424 PHE 63 425 THR 64 426 GLU 65 427 GLY 66 428 THR 67 429 VAL 68 430 VAL 69 431 PHE 70 432 LYS 71 433 PRO 72 434 GLY 73 435 GLU 74 436 THR 75 437 GLN 76 438 LYS 77 439 GLU 78 440 ILE 79 441 ARG 80 442 VAL 81 443 GLY 82 444 ILE 83 445 ILE 84 446 ASP 85 447 ASP 86 448 ASP 87 449 ILE 88 450 PHE 89 451 GLU 90 452 GLU 91 453 ASP 92 454 GLU 93 455 ASN 94 456 PHE 95 457 LEU 96 458 VAL 97 459 HIS 98 460 LEU 99 461 SER 100 462 ASN 101 463 VAL 102 464 LYS 103 465 VAL 104 466 SER 105 467 SER 106 468 GLU 107 469 ALA 108 470 SER 109 471 GLU 110 472 ASP 111 473 GLY 112 474 ILE 113 475 LEU 114 476 GLU 115 477 ALA 116 478 ASN 117 479 HIS 118 480 VAL 119 481 SER 120 482 ALA 121 483 LEU 122 484 ALA 123 485 CYS 124 486 LEU 125 487 GLY 126 488 SER 127 489 PRO 128 490 SER 129 491 THR 130 492 ALA 131 493 THR 132 494 VAL 133 495 THR 134 496 ILE 135 497 PHE 136 498 ASP 137 499 ASP 138 500 ASP 139 501 HIS 140 502 ALA 141 503 GLY 142 504 ILE 143 505 PHE 144 506 THR 145 507 PHE 146 508 GLU 147 509 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-05 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 2DPK "The Crystal Structure Of The Primary Ca2+ Sensor Of The Na+CA2+ EXCHANGER" 101.36 152 97.99 97.99 2.09e-97 PDB 2FWS "First Ca2+ Binding Domain Of The Na,Ca-Exchanger (Ncx1)" 94.56 139 100.00 100.00 1.16e-93 DBJ BAF84385 "unnamed protein product [Homo sapiens]" 94.56 937 98.56 99.28 1.55e-85 EMBL CAH91585 "hypothetical protein [Pongo abelii]" 94.56 937 99.28 99.28 3.69e-86 GB AAA97928 "renal Na/Ca exchanger NACA-2 [Oryctolagus cuniculus]" 94.56 941 97.12 97.84 1.79e-84 GB AAB40148 "Na/Ca exchanger [Felis catus]" 94.56 600 98.56 99.28 2.25e-88 GB AAD04173 "sodium-calcium exchanger isoform NCX1.3 [Macaca mulatta]" 94.56 934 99.28 99.28 2.95e-86 GB AAD04174 "sodium-calcium exchanger circular exon 2 transcript [Macaca mulatta]" 94.56 602 99.28 99.28 8.91e-89 GB AAD17213 "sodium/calcium exchanger 1 splice variant NaCa10 [Homo sapiens]" 58.50 215 97.67 98.84 6.81e-49 REF NP_001028033 "sodium/calcium exchanger 1 precursor [Macaca mulatta]" 94.56 934 99.28 99.28 2.95e-86 REF NP_001106272 "sodium/calcium exchanger 1 isoform C precursor [Homo sapiens]" 94.56 960 98.56 99.28 1.78e-85 REF NP_001106273 "sodium/calcium exchanger 1 isoform D precursor [Homo sapiens]" 94.56 937 98.56 99.28 1.55e-85 REF NP_001125933 "sodium/calcium exchanger 1 precursor [Pongo abelii]" 94.56 937 99.28 99.28 3.69e-86 REF NP_001164429 "sodium/calcium exchanger 1 precursor [Oryctolagus cuniculus]" 94.56 941 97.12 97.84 1.79e-84 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $CBD1 Dog 9615 Eukaryota Metazoa Canis familiaris 'AD-splice variant' 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 $CBD1 'recombinant technology' . Escherichia coli BL21(DE3) pET23b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CBD1 0.5 mM '[U-100% 13C; U-100% 15N]' HEPES 20 mM 'natural abundance' beta-mercaptoethanol 20 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' EDTA 15 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'Spectrometer is equipped with TCI cryoprobe.' save_ ############################# # NMR applied experiments # ############################# save_3D_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 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' 100 . mM pH 7.0 . pH pressure 1 . atm temperature 306 . 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 4.697 internal indirect . . . 0.251449531 water H 1 protons ppm 4.697 internal direct . . . 1.0 water N 15 protons ppm 4.697 internal indirect . . . 0.101329119 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 '3D HNCA' '3D HN(CO)CA' '3D HN(CA)CO' '3D HNCO' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CBD1 _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 12 12 ILE H H 7.917 0.0 1 2 12 12 ILE C C 175.6 0.0 1 3 12 12 ILE CA C 57.72 0.0 1 4 12 12 ILE CB C 38.23 0.0 1 5 12 12 ILE N N 121.1 0.0 1 6 13 13 PHE H H 8.062 0.0 1 7 13 13 PHE C C 173.6 0.0 1 8 13 13 PHE CA C 55.68 0.0 1 9 13 13 PHE CB C 39.12 0.0 1 10 13 13 PHE N N 121.8 0.0 1 11 14 14 PHE H H 8.561 0.0 1 12 14 14 PHE C C 176.2 0.0 1 13 14 14 PHE CA C 59.67 0.0 1 14 14 14 PHE CB C 41.35 0.0 1 15 14 14 PHE N N 116.9 0.0 1 16 15 15 GLU H H 8.816 0.0 1 17 15 15 GLU C C 175.9 0.0 1 18 15 15 GLU CA C 59.23 0.0 1 19 15 15 GLU CB C 30.62 0.0 1 20 15 15 GLU N N 119.7 0.0 1 21 16 16 GLN H H 7.373 0.0 1 22 16 16 GLN C C 173.7 0.0 1 23 16 16 GLN CA C 53.04 0.0 1 24 16 16 GLN CB C 31.22 0.0 1 25 16 16 GLN N N 109.6 0.0 1 26 17 17 GLY H H 8.419 0.0 1 27 17 17 GLY C C 174.1 0.0 1 28 17 17 GLY CA C 45.15 0.0 1 29 17 17 GLY N N 102.7 0.0 1 30 18 18 THR H H 7.155 0.0 1 31 18 18 THR C C 172.0 0.0 1 32 18 18 THR CA C 59.37 0.0 1 33 18 18 THR N N 111.2 0.0 1 34 19 19 TYR H H 8.722 0.0 1 35 19 19 TYR C C 174.2 0.0 1 36 19 19 TYR CA C 57.47 0.0 1 37 19 19 TYR CB C 43.01 0.0 1 38 19 19 TYR N N 121.4 0.0 1 39 20 20 GLN H H 8.609 0.0 1 40 20 20 GLN C C 174.7 0.0 1 41 20 20 GLN CA C 54.16 0.0 1 42 20 20 GLN CB C 31.17 0.0 1 43 20 20 GLN N N 119.2 0.0 1 44 21 21 CYS H H 9.050 0.0 1 45 21 21 CYS C C 171.4 0.0 1 46 21 21 CYS CA C 55.47 0.0 1 47 21 21 CYS N N 117.4 0.0 1 48 22 22 LEU H H 8.180 0.0 1 49 22 22 LEU C C 179.4 0.0 1 50 22 22 LEU CA C 52.95 0.0 1 51 22 22 LEU CB C 43.99 0.0 1 52 22 22 LEU N N 120.1 0.0 1 53 23 23 GLU H H 8.387 0.0 1 54 23 23 GLU C C 174.8 0.0 1 55 23 23 GLU CA C 58.10 0.0 1 56 23 23 GLU N N 119.1 0.0 1 57 24 24 ASN H H 7.584 0.0 1 58 24 24 ASN C C 177.1 0.0 1 59 24 24 ASN CA C 52.05 0.0 1 60 24 24 ASN CB C 37.54 0.0 1 61 24 24 ASN N N 113.6 0.0 1 62 25 25 CYS H H 7.539 0.0 1 63 25 25 CYS C C 175.8 0.0 1 64 25 25 CYS CA C 59.45 0.0 1 65 25 25 CYS CB C 29.82 0.0 1 66 25 25 CYS N N 114.7 0.0 1 67 26 26 GLY H H 9.154 0.0 1 68 26 26 GLY C C 174.5 0.0 1 69 26 26 GLY CA C 46.80 0.0 1 70 26 26 GLY N N 116.7 0.0 1 71 27 27 THR H H 7.856 0.0 1 72 27 27 THR C C 172.4 0.0 1 73 27 27 THR CA C 59.64 0.0 1 74 27 27 THR N N 113.5 0.0 1 75 28 28 VAL H H 8.715 0.0 1 76 28 28 VAL C C 171.7 0.0 1 77 28 28 VAL CA C 58.65 0.0 1 78 28 28 VAL CB C 34.03 0.0 1 79 28 28 VAL N N 121.4 0.0 1 80 29 29 ALA H H 7.997 0.0 1 81 29 29 ALA C C 176.4 0.0 1 82 29 29 ALA CA C 49.90 0.0 1 83 29 29 ALA CB C 20.19 0.0 1 84 29 29 ALA N N 128.9 0.0 1 85 30 30 LEU H H 8.655 0.0 1 86 30 30 LEU C C 175.1 0.0 1 87 30 30 LEU CA C 55.60 0.0 1 88 30 30 LEU CB C 43.76 0.0 1 89 30 30 LEU N N 122.4 0.0 1 90 31 31 THR H H 7.438 0.0 1 91 31 31 THR C C 172.6 0.0 1 92 31 31 THR CA C 62.59 0.0 1 93 31 31 THR CB C 70.43 0.0 1 94 31 31 THR N N 116.0 0.0 1 95 32 32 ILE H H 9.259 0.0 1 96 32 32 ILE C C 173.3 0.0 1 97 32 32 ILE CA C 60.24 0.0 1 98 32 32 ILE CB C 39.76 0.0 1 99 32 32 ILE N N 128.1 0.0 1 100 33 33 ILE H H 9.020 0.0 1 101 33 33 ILE C C 173.6 0.0 1 102 33 33 ILE CA C 57.42 0.0 1 103 33 33 ILE CB C 38.52 0.0 1 104 33 33 ILE N N 127.1 0.0 1 105 34 34 ARG H H 7.805 0.0 1 106 34 34 ARG C C 174.3 0.0 1 107 34 34 ARG CA C 53.85 0.0 1 108 34 34 ARG CB C 32.37 0.0 1 109 34 34 ARG N N 122.6 0.0 1 110 35 35 ARG H H 8.861 0.0 1 111 35 35 ARG C C 175.7 0.0 1 112 35 35 ARG CA C 55.31 0.0 1 113 35 35 ARG CB C 34.59 0.0 1 114 35 35 ARG N N 126.2 0.0 1 115 36 36 GLY H H 8.851 0.0 1 116 36 36 GLY C C 173.2 0.0 1 117 36 36 GLY CA C 43.78 0.0 1 118 36 36 GLY N N 115.5 0.0 1 119 37 37 GLY H H 8.071 0.0 1 120 37 37 GLY C C 172.4 0.0 1 121 37 37 GLY CA C 45.40 0.0 1 122 37 37 GLY N N 105.4 0.0 1 123 38 38 ASP H H 8.430 0.0 1 124 38 38 ASP C C 177.5 0.0 1 125 38 38 ASP CA C 52.87 0.0 1 126 38 38 ASP N N 119.7 0.0 1 127 39 39 LEU C C 177.2 0.0 1 128 39 39 LEU CA C 55.50 0.0 1 129 39 39 LEU CB C 41.20 0.0 1 130 40 40 THR H H 8.531 0.0 1 131 40 40 THR C C 174.5 0.0 1 132 40 40 THR CA C 63.28 0.0 1 133 40 40 THR CB C 69.06 0.0 1 134 40 40 THR N N 110.5 0.0 1 135 41 41 ASN H H 6.940 0.0 1 136 41 41 ASN C C 174.6 0.0 1 137 41 41 ASN CA C 52.63 0.0 1 138 41 41 ASN CB C 39.30 0.0 1 139 41 41 ASN N N 117.3 0.0 1 140 42 42 THR H H 8.379 0.0 1 141 42 42 THR C C 173.8 0.0 1 142 42 42 THR CA C 62.58 0.0 1 143 42 42 THR CB C 69.37 0.0 1 144 42 42 THR N N 119.5 0.0 1 145 43 43 VAL H H 8.475 0.0 1 146 43 43 VAL C C 172.8 0.0 1 147 43 43 VAL CA C 60.37 0.0 1 148 43 43 VAL CB C 35.56 0.0 1 149 43 43 VAL N N 125.8 0.0 1 150 44 44 PHE H H 9.266 0.0 1 151 44 44 PHE C C 174.7 0.0 1 152 44 44 PHE CA C 55.56 0.0 1 153 44 44 PHE CB C 41.81 0.0 1 154 44 44 PHE N N 126.9 0.0 1 155 45 45 VAL H H 8.921 0.0 1 156 45 45 VAL C C 171.9 0.0 1 157 45 45 VAL CA C 61.42 0.0 1 158 45 45 VAL N N 118.5 0.0 1 159 46 46 ASP H H 8.641 0.0 1 160 46 46 ASP C C 175.4 0.0 1 161 46 46 ASP CA C 53.45 0.0 1 162 46 46 ASP CB C 41.69 0.0 1 163 46 46 ASP N N 127.7 0.0 1 164 47 47 PHE H H 8.575 0.0 1 165 47 47 PHE C C 174.2 0.0 1 166 47 47 PHE CA C 55.09 0.0 1 167 47 47 PHE CB C 43.78 0.0 1 168 47 47 PHE N N 114.3 0.0 1 169 48 48 ARG H H 8.301 0.0 1 170 48 48 ARG C C 175.0 0.0 1 171 48 48 ARG CA C 55.87 0.0 1 172 48 48 ARG CB C 33.47 0.0 1 173 48 48 ARG N N 117.3 0.0 1 174 49 49 THR H H 7.925 0.0 1 175 49 49 THR C C 174.5 0.0 1 176 49 49 THR CA C 60.59 0.0 1 177 49 49 THR CB C 71.82 0.0 1 178 49 49 THR N N 113.3 0.0 1 179 50 50 GLU H H 9.126 0.0 1 180 50 50 GLU C C 174.0 0.0 1 181 50 50 GLU CA C 55.86 0.0 1 182 50 50 GLU CB C 34.09 0.0 1 183 50 50 GLU N N 121.4 0.0 1 184 51 51 ASP H H 8.893 0.0 1 185 51 51 ASP C C 176.8 0.0 1 186 51 51 ASP CA C 56.99 0.0 1 187 51 51 ASP CB C 40.99 0.0 1 188 51 51 ASP N N 124.8 0.0 1 189 52 52 GLY H H 7.342 0.0 1 190 52 52 GLY C C 174.8 0.0 1 191 52 52 GLY CA C 46.01 0.0 1 192 52 52 GLY N N 110.5 0.0 1 193 53 53 THR H H 8.274 0.0 1 194 53 53 THR C C 175.5 0.0 1 195 53 53 THR CA C 63.06 0.0 1 196 53 53 THR CB C 68.94 0.0 1 197 53 53 THR N N 119.5 0.0 1 198 54 54 ALA H H 9.489 0.0 1 199 54 54 ALA C C 176.7 0.0 1 200 54 54 ALA CA C 50.55 0.0 1 201 54 54 ALA CB C 20.02 0.0 1 202 54 54 ALA N N 124.4 0.0 1 203 55 55 ASN H H 10.14 0.0 1 204 55 55 ASN C C 175.1 0.0 1 205 55 55 ASN CA C 52.49 0.0 1 206 55 55 ASN CB C 42.70 0.0 1 207 55 55 ASN N N 117.4 0.0 1 208 56 56 ALA H H 9.831 0.0 1 209 56 56 ALA C C 179.1 0.0 1 210 56 56 ALA CA C 52.08 0.0 1 211 56 56 ALA CB C 17.68 0.0 1 212 56 56 ALA N N 133.4 0.0 1 213 57 57 GLY H H 8.837 0.0 1 214 57 57 GLY C C 173.2 0.0 1 215 57 57 GLY CA C 45.14 0.0 1 216 57 57 GLY N N 112.3 0.0 1 217 58 58 SER H H 7.364 0.0 1 218 58 58 SER C C 173.2 0.0 1 219 58 58 SER CA C 59.35 0.0 1 220 58 58 SER CB C 64.32 0.0 1 221 58 58 SER N N 113.2 0.0 1 222 59 59 ASP H H 8.438 0.0 1 223 59 59 ASP C C 175.4 0.0 1 224 59 59 ASP CA C 55.27 0.0 1 225 59 59 ASP CB C 44.58 0.0 1 226 59 59 ASP N N 117.3 0.0 1 227 60 60 TYR H H 7.277 0.0 1 228 60 60 TYR C C 171.2 0.0 1 229 60 60 TYR CA C 55.66 0.0 1 230 60 60 TYR CB C 39.91 0.0 1 231 60 60 TYR N N 115.5 0.0 1 232 61 61 GLU H H 8.602 0.0 1 233 61 61 GLU C C 175.4 0.0 1 234 61 61 GLU CA C 55.00 0.0 1 235 61 61 GLU N N 122.3 0.0 1 236 62 62 PHE H H 8.867 0.0 1 237 62 62 PHE C C 175.8 0.0 1 238 62 62 PHE CA C 59.88 0.0 1 239 62 62 PHE N N 127.7 0.0 1 240 63 63 THR H H 7.656 0.0 1 241 63 63 THR C C 169.7 0.0 1 242 63 63 THR CA C 62.24 0.0 1 243 63 63 THR CB C 71.26 0.0 1 244 63 63 THR N N 124.8 0.0 1 245 64 64 GLU H H 7.860 0.0 1 246 64 64 GLU C C 174.3 0.0 1 247 64 64 GLU CA C 53.56 0.0 1 248 64 64 GLU CB C 32.34 0.0 1 249 64 64 GLU N N 121.8 0.0 1 250 65 65 GLY H H 7.160 0.0 1 251 65 65 GLY C C 171.0 0.0 1 252 65 65 GLY CA C 45.66 0.0 1 253 65 65 GLY N N 107.6 0.0 1 254 66 66 THR H H 8.297 0.0 1 255 66 66 THR C C 174.3 0.0 1 256 66 66 THR CA C 62.13 0.0 1 257 66 66 THR CB C 72.64 0.0 1 258 66 66 THR N N 117.4 0.0 1 259 67 67 VAL H H 9.901 0.0 1 260 67 67 VAL C C 173.1 0.0 1 261 67 67 VAL CA C 60.91 0.0 1 262 67 67 VAL CB C 33.40 0.0 1 263 67 67 VAL N N 128.6 0.0 1 264 68 68 VAL H H 7.977 0.0 1 265 68 68 VAL C C 175.3 0.0 1 266 68 68 VAL CA C 60.14 0.0 1 267 68 68 VAL CB C 33.69 0.0 1 268 68 68 VAL N N 123.8 0.0 1 269 69 69 PHE H H 9.616 0.0 1 270 69 69 PHE C C 174.7 0.0 1 271 69 69 PHE CA C 56.96 0.0 1 272 69 69 PHE CB C 38.61 0.0 1 273 69 69 PHE N N 126.4 0.0 1 274 70 70 LYS H H 8.794 0.0 1 275 70 70 LYS C C 173.8 0.0 1 276 70 70 LYS CA C 55.12 0.0 1 277 70 70 LYS N N 123.5 0.0 1 278 71 71 PRO C C 178.0 0.0 1 279 71 71 PRO CA C 64.97 0.0 1 280 71 71 PRO CB C 31.64 0.0 1 281 72 72 GLY H H 8.965 0.0 1 282 72 72 GLY C C 174.3 0.0 1 283 72 72 GLY CA C 45.40 0.0 1 284 72 72 GLY N N 111.8 0.0 1 285 73 73 GLU H H 8.301 0.0 1 286 73 73 GLU CA C 58.14 0.0 1 287 73 73 GLU N N 118.8 0.0 1 288 74 74 THR C C 173.8 0.0 1 289 74 74 THR CA C 61.96 0.0 1 290 74 74 THR CB C 71.33 0.0 1 291 75 75 GLN H H 7.786 0.0 1 292 75 75 GLN C C 174.4 0.0 1 293 75 75 GLN CA C 55.22 0.0 1 294 75 75 GLN CB C 32.10 0.0 1 295 75 75 GLN N N 119.2 0.0 1 296 76 76 LYS H H 9.056 0.0 1 297 76 76 LYS C C 173.9 0.0 1 298 76 76 LYS CA C 53.13 0.0 1 299 76 76 LYS CB C 35.23 0.0 1 300 76 76 LYS N N 122.7 0.0 1 301 77 77 GLU H H 8.246 0.0 1 302 77 77 GLU C C 176.4 0.0 1 303 77 77 GLU CA C 54.86 0.0 1 304 77 77 GLU N N 121.7 0.0 1 305 78 78 ILE H H 8.617 0.0 1 306 78 78 ILE C C 174.1 0.0 1 307 78 78 ILE CA C 59.52 0.0 1 308 78 78 ILE CB C 41.08 0.0 1 309 78 78 ILE N N 119.1 0.0 1 310 79 79 ARG H H 7.941 0.0 1 311 79 79 ARG C C 175.3 0.0 1 312 79 79 ARG CA C 54.18 0.0 1 313 79 79 ARG CB C 33.92 0.0 1 314 79 79 ARG N N 119.4 0.0 1 315 80 80 VAL H H 8.335 0.0 1 316 80 80 VAL C C 175.8 0.0 1 317 80 80 VAL CA C 60.94 0.0 1 318 80 80 VAL CB C 35.00 0.0 1 319 80 80 VAL N N 120.8 0.0 1 320 81 81 GLY H H 9.214 0.0 1 321 81 81 GLY C C 171.6 0.0 1 322 81 81 GLY CA C 46.06 0.0 1 323 81 81 GLY N N 114.8 0.0 1 324 82 82 ILE H H 8.121 0.0 1 325 82 82 ILE C C 176.8 0.0 1 326 82 82 ILE CA C 58.02 0.0 1 327 82 82 ILE CB C 37.31 0.0 1 328 82 82 ILE N N 126.5 0.0 1 329 83 83 ILE H H 7.530 0.0 1 330 83 83 ILE C C 174.2 0.0 1 331 83 83 ILE CA C 61.81 0.0 1 332 83 83 ILE CB C 38.43 0.0 1 333 83 83 ILE N N 130.1 0.0 1 334 84 84 ASP H H 8.530 0.0 1 335 84 84 ASP C C 175.5 0.0 1 336 84 84 ASP CA C 53.02 0.0 1 337 84 84 ASP CB C 40.85 0.0 1 338 84 84 ASP N N 127.6 0.0 1 339 85 85 ASP H H 8.097 0.0 1 340 85 85 ASP C C 175.7 0.0 1 341 85 85 ASP CA C 53.95 0.0 1 342 85 85 ASP CB C 42.35 0.0 1 343 85 85 ASP N N 123.5 0.0 1 344 86 86 ASP H H 8.436 0.0 1 345 86 86 ASP C C 175.7 0.0 1 346 86 86 ASP CA C 54.70 0.0 1 347 86 86 ASP CB C 41.48 0.0 1 348 86 86 ASP N N 119.1 0.0 1 349 87 87 ILE H H 8.125 0.0 1 350 87 87 ILE C C 175.3 0.0 1 351 87 87 ILE CA C 60.79 0.0 1 352 87 87 ILE CB C 38.55 0.0 1 353 87 87 ILE N N 120.1 0.0 1 354 88 88 PHE H H 8.461 0.0 1 355 88 88 PHE C C 175.0 0.0 1 356 88 88 PHE CA C 58.52 0.0 1 357 88 88 PHE CB C 40.51 0.0 1 358 88 88 PHE N N 127.4 0.0 1 359 89 89 GLU H H 7.916 0.0 1 360 89 89 GLU C C 174.4 0.0 1 361 89 89 GLU CA C 55.90 0.0 1 362 89 89 GLU CB C 31.57 0.0 1 363 89 89 GLU N N 125.6 0.0 1 364 90 90 GLU H H 7.825 0.0 1 365 90 90 GLU C C 174.8 0.0 1 366 90 90 GLU CA C 56.44 0.0 1 367 90 90 GLU CB C 30.70 0.0 1 368 90 90 GLU N N 118.4 0.0 1 369 91 91 ASP H H 8.304 0.0 1 370 91 91 ASP CA C 54.70 0.0 1 371 91 91 ASP N N 118.8 0.0 1 372 93 93 ASN H H 8.327 0.0 1 373 93 93 ASN C C 174.0 0.0 1 374 93 93 ASN CA C 51.20 0.0 1 375 93 93 ASN CB C 42.80 0.0 1 376 93 93 ASN N N 117.5 0.0 1 377 94 94 PHE H H 8.769 0.0 1 378 94 94 PHE C C 171.0 0.0 1 379 94 94 PHE CA C 56.82 0.0 1 380 94 94 PHE CB C 40.73 0.0 1 381 94 94 PHE N N 116.6 0.0 1 382 95 95 LEU H H 9.068 0.0 1 383 95 95 LEU C C 176.7 0.0 1 384 95 95 LEU CA C 53.39 0.0 1 385 95 95 LEU CB C 45.72 0.0 1 386 95 95 LEU N N 119.1 0.0 1 387 96 96 VAL H H 8.492 0.0 1 388 96 96 VAL C C 174.5 0.0 1 389 96 96 VAL CA C 61.42 0.0 1 390 96 96 VAL N N 117.5 0.0 1 391 97 97 HIS H H 9.050 0.0 1 392 97 97 HIS C C 177.1 0.0 1 393 97 97 HIS CA C 55.27 0.0 1 394 97 97 HIS CB C 34.69 0.0 1 395 97 97 HIS N N 123.7 0.0 1 396 98 98 LEU H H 8.808 0.0 1 397 98 98 LEU C C 176.7 0.0 1 398 98 98 LEU CA C 53.23 0.0 1 399 98 98 LEU CB C 44.01 0.0 1 400 98 98 LEU N N 122.3 0.0 1 401 99 99 SER H H 8.951 0.0 1 402 99 99 SER C C 172.5 0.0 1 403 99 99 SER CA C 58.15 0.0 1 404 99 99 SER N N 112.1 0.0 1 405 100 100 ASN H H 8.678 0.0 1 406 100 100 ASN C C 173.3 0.0 1 407 100 100 ASN CA C 53.58 0.0 1 408 100 100 ASN CB C 37.20 0.0 1 409 100 100 ASN N N 115.7 0.0 1 410 101 101 VAL H H 8.049 0.0 1 411 101 101 VAL C C 177.4 0.0 1 412 101 101 VAL CA C 63.16 0.0 1 413 101 101 VAL CB C 31.56 0.0 1 414 101 101 VAL N N 118.1 0.0 1 415 102 102 LYS H H 9.258 0.0 1 416 102 102 LYS C C 174.4 0.0 1 417 102 102 LYS CA C 54.93 0.0 1 418 102 102 LYS CB C 37.01 0.0 1 419 102 102 LYS N N 129.5 0.0 1 420 103 103 VAL H H 8.677 0.0 1 421 103 103 VAL C C 175.6 0.0 1 422 103 103 VAL CA C 60.65 0.0 1 423 103 103 VAL CB C 34.51 0.0 1 424 103 103 VAL N N 120.1 0.0 1 425 104 104 SER H H 8.868 0.0 1 426 104 104 SER C C 174.0 0.0 1 427 104 104 SER CA C 57.95 0.0 1 428 104 104 SER CB C 64.89 0.0 1 429 104 104 SER N N 120.7 0.0 1 430 105 105 SER H H 8.587 0.0 1 431 105 105 SER C C 174.4 0.0 1 432 105 105 SER CA C 57.83 0.0 1 433 105 105 SER CB C 64.49 0.0 1 434 105 105 SER N N 119.7 0.0 1 435 106 106 GLU H H 8.478 0.0 9 436 106 106 GLU C C 176.1 0.0 1 437 106 106 GLU CA C 56.85 0.0 1 438 106 106 GLU CB C 30.11 0.0 1 439 106 106 GLU N N 122.9 0.0 9 440 107 107 ALA H H 8.303 0.0 1 441 107 107 ALA C C 177.6 0.0 1 442 107 107 ALA CA C 52.45 0.0 1 443 107 107 ALA CB C 19.16 0.0 1 444 107 107 ALA N N 124.1 0.0 1 445 108 108 SER H H 8.125 0.0 1 446 108 108 SER C C 175.2 0.0 1 447 108 108 SER CA C 58.12 0.0 1 448 108 108 SER N N 114.9 0.0 1 449 109 109 GLU H H 8.676 0.0 9 450 109 109 GLU C C 176.5 0.0 1 451 109 109 GLU CA C 57.52 0.0 1 452 109 109 GLU CB C 29.78 0.0 1 453 109 109 GLU N N 123.4 0.0 9 454 110 110 ASP H H 8.204 0.0 1 455 110 110 ASP C C 176.7 0.0 1 456 110 110 ASP CA C 54.58 0.0 1 457 110 110 ASP CB C 41.06 0.0 1 458 110 110 ASP N N 119.0 0.0 1 459 111 111 GLY H H 8.083 0.0 1 460 111 111 GLY C C 174.1 0.0 1 461 111 111 GLY CA C 45.63 0.0 1 462 111 111 GLY N N 108.5 0.0 1 463 112 112 ILE H H 7.832 0.0 1 464 112 112 ILE C C 176.2 0.0 1 465 112 112 ILE CA C 61.24 0.0 1 466 112 112 ILE CB C 38.13 0.0 1 467 112 112 ILE N N 120.2 0.0 1 468 113 113 LEU H H 8.284 0.0 1 469 113 113 LEU C C 177.1 0.0 1 470 113 113 LEU CA C 55.19 0.0 1 471 113 113 LEU CB C 42.45 0.0 1 472 113 113 LEU N N 125.9 0.0 1 473 114 114 GLU H H 8.328 0.0 1 474 114 114 GLU C C 176.1 0.0 1 475 114 114 GLU CA C 56.44 0.0 1 476 114 114 GLU CB C 30.16 0.0 1 477 114 114 GLU N N 121.8 0.0 1 478 115 115 ALA H H 8.240 0.0 1 479 115 115 ALA C C 177.3 0.0 1 480 115 115 ALA CA C 52.82 0.0 1 481 115 115 ALA CB C 19.18 0.0 1 482 115 115 ALA N N 124.6 0.0 1 483 116 116 ASN H H 8.289 0.0 9 484 116 116 ASN N N 116.7 0.0 9 485 117 117 HIS CA C 56.04 0.0 1 486 117 117 HIS CB C 30.87 0.0 1 487 118 118 VAL H H 7.664 0.0 1 488 118 118 VAL C C 175.4 0.0 1 489 118 118 VAL CA C 61.19 0.0 1 490 118 118 VAL CB C 33.88 0.0 1 491 118 118 VAL N N 120.6 0.0 1 492 119 119 SER H H 8.078 0.0 1 493 119 119 SER N N 121.7 0.0 1 494 120 120 ALA C C 177.2 0.0 1 495 120 120 ALA CA C 52.65 0.0 1 496 121 121 LEU H H 8.136 0.0 1 497 121 121 LEU C C 177.1 0.0 1 498 121 121 LEU CA C 55.65 0.0 1 499 121 121 LEU CB C 43.37 0.0 1 500 121 121 LEU N N 116.9 0.0 1 501 122 122 ALA H H 7.814 0.0 1 502 122 122 ALA C C 174.6 0.0 1 503 122 122 ALA CA C 51.15 0.0 1 504 122 122 ALA CB C 21.68 0.0 1 505 122 122 ALA N N 121.4 0.0 1 506 123 123 CYS H H 8.858 0.0 1 507 123 123 CYS C C 172.4 0.0 1 508 123 123 CYS CA C 55.70 0.0 1 509 123 123 CYS CB C 31.55 0.0 1 510 123 123 CYS N N 115.5 0.0 1 511 124 124 LEU H H 8.613 0.0 1 512 124 124 LEU C C 178.5 0.0 1 513 124 124 LEU CA C 55.62 0.0 1 514 124 124 LEU CB C 42.45 0.0 1 515 124 124 LEU N N 120.3 0.0 1 516 125 125 GLY H H 9.148 0.0 1 517 125 125 GLY C C 171.5 0.0 1 518 125 125 GLY CA C 43.64 0.0 1 519 125 125 GLY N N 111.9 0.0 1 520 126 126 SER H H 7.809 0.0 1 521 126 126 SER C C 172.2 0.0 1 522 126 126 SER CA C 54.55 0.0 1 523 126 126 SER N N 114.4 0.0 1 524 127 127 PRO C C 176.0 0.0 1 525 127 127 PRO CA C 63.22 0.0 1 526 128 128 SER H H 9.417 0.0 1 527 128 128 SER C C 172.4 0.0 1 528 128 128 SER CA C 58.37 0.0 1 529 128 128 SER CB C 63.93 0.0 1 530 128 128 SER N N 117.5 0.0 1 531 129 129 THR H H 7.818 0.0 1 532 129 129 THR C C 172.5 0.0 1 533 129 129 THR CA C 62.68 0.0 1 534 129 129 THR CB C 73.32 0.0 1 535 129 129 THR N N 120.0 0.0 1 536 130 130 ALA H H 8.963 0.0 1 537 130 130 ALA C C 175.9 0.0 1 538 130 130 ALA CA C 49.24 0.0 1 539 130 130 ALA CB C 19.93 0.0 1 540 130 130 ALA N N 128.8 0.0 1 541 131 131 THR H H 8.043 0.0 1 542 131 131 THR C C 173.6 0.0 1 543 131 131 THR CA C 61.66 0.0 1 544 131 131 THR CB C 69.82 0.0 1 545 131 131 THR N N 115.8 0.0 1 546 132 132 VAL H H 8.909 0.0 1 547 132 132 VAL C C 174.4 0.0 1 548 132 132 VAL CA C 60.38 0.0 1 549 132 132 VAL CB C 31.25 0.0 1 550 132 132 VAL N N 129.5 0.0 1 551 133 133 THR H H 8.468 0.0 1 552 133 133 THR C C 172.3 0.0 1 553 133 133 THR CA C 61.63 0.0 1 554 133 133 THR CB C 70.31 0.0 1 555 133 133 THR N N 122.4 0.0 1 556 134 134 ILE H H 8.606 0.0 1 557 134 134 ILE C C 175.2 0.0 1 558 134 134 ILE CA C 60.49 0.0 1 559 134 134 ILE CB C 39.51 0.0 1 560 134 134 ILE N N 127.4 0.0 1 561 135 135 PHE H H 9.026 0.0 9 562 135 135 PHE C C 174.1 0.0 1 563 135 135 PHE CA C 56.31 0.0 1 564 135 135 PHE N N 124.9 0.0 9 565 136 136 ASP H H 8.196 0.0 1 566 136 136 ASP C C 175.9 0.0 1 567 136 136 ASP CA C 53.03 0.0 1 568 136 136 ASP N N 118.9 0.0 1 569 137 137 ASP H H 8.266 0.0 9 570 137 137 ASP N N 120.1 0.0 9 571 138 138 ASP CA C 54.61 0.0 1 572 138 138 ASP CB C 40.74 0.0 1 573 139 139 HIS H H 8.219 0.0 1 574 139 139 HIS C C 174.9 0.0 1 575 139 139 HIS CA C 56.69 0.0 1 576 139 139 HIS CB C 28.88 0.0 1 577 139 139 HIS N N 118.9 0.0 1 578 140 140 ALA H H 8.026 0.0 1 579 140 140 ALA C C 178.2 0.0 1 580 140 140 ALA CA C 53.11 0.0 1 581 140 140 ALA CB C 18.93 0.0 1 582 140 140 ALA N N 123.5 0.0 1 583 141 141 GLY H H 8.209 0.0 1 584 141 141 GLY C C 174.1 0.0 1 585 141 141 GLY CA C 45.53 0.0 1 586 141 141 GLY N N 107.5 0.0 1 587 142 142 ILE H H 7.667 0.0 1 588 142 142 ILE C C 175.9 0.0 1 589 142 142 ILE CA C 61.27 0.0 1 590 142 142 ILE CB C 38.26 0.0 1 591 142 142 ILE N N 119.0 0.0 1 592 143 143 PHE H H 8.159 0.0 1 593 143 143 PHE C C 175.4 0.0 1 594 143 143 PHE CA C 57.41 0.0 1 595 143 143 PHE CB C 39.62 0.0 1 596 143 143 PHE N N 123.3 0.0 1 597 144 144 THR H H 7.816 0.0 1 598 144 144 THR C C 173.4 0.0 1 599 144 144 THR CA C 61.37 0.0 1 600 144 144 THR CB C 69.92 0.0 1 601 144 144 THR N N 115.9 0.0 1 602 145 145 PHE H H 8.157 0.0 1 603 145 145 PHE C C 175.2 0.0 1 604 145 145 PHE CA C 57.57 0.0 1 605 145 145 PHE CB C 39.75 0.0 1 606 145 145 PHE N N 122.7 0.0 1 607 146 146 GLU H H 8.228 0.0 1 608 146 146 GLU C C 175.0 0.0 1 609 146 146 GLU CA C 56.28 0.0 1 610 146 146 GLU N N 123.3 0.0 1 stop_ save_