data_17721 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone (1H, 13C, 15N) Chemical Shifts for the two tandem Calcium Binding Domains (CBD12) of the Na+/Ca2+ exchanger in the absence of Calcium ; _BMRB_accession_number 17721 _BMRB_flat_file_name bmr17721.str _Entry_type original _Submission_date 2011-06-20 _Accession_date 2011-06-20 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Backbone (1H, 13C, 15N) Chemical Shifts for CBD12 in the free state' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Salinas Roberto K. . 2 Bruschweiler-Li Lei . . 3 Johnson Eric . . 4 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" 218 "13C chemical shifts" 610 "15N chemical shifts" 218 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-02-17 update BMRB 'update entry citation' 2011-08-16 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15764 'Resonance assignments for CBD1 in the free state' 17722 'Backbone (1H,15N,13C) chemical shifts of CBD12 in the Ca2+-bound state' 7008 'Resonance assignments for CBD2 in the Ca2+-bound state' 7009 'Resonance assignments for CBD1 in the Ca2+-bound state' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Ca2+ binding alters the interdomain flexibility between the two cytoplasmic calcium-binding domains in the Na+/Ca2+ exchanger.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21778234 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Salinas Roberto K. . 2 Bruschweiler-Li Lei . . 3 Johnson Eric . . 4 Bruschweiler Rafael . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 286 _Journal_issue 37 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 32123 _Page_last 32131 _Year 2011 _Details . loop_ _Keyword CBD12 NCX 'Sodium-Calcium Exchanger' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CBD12 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CBD12 $CBD12 stop_ _System_molecular_weight 32916.169 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Na+ Ca2+ exchanger' stop_ _Database_query_date . _Details 'Monomeric protein' save_ ######################## # Monomeric polymers # ######################## save_CBD12 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CBD12 _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'Sodium-Calcium Exchanger' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 295 _Mol_residue_sequence ; MSHHHHHHVSKIFFEQGTYQ CLENCGTVALTIIRRGGDLT NTVFVDFRTEDGTANAGSDY EFTEGTVVFKPGETQKEIRV GIIDDDIFEEDENFLVHLSN VKVSSEASEDGILEANHVSA LACLGSPSTATVTIFDDDHA GIFTFEEPVTHVSESIGIME VKVLRTSGARGNVIVPYKTI EGTARGGGEDFEDTCGELEF QNDEIVKTISVKVIDDEEYE KNKTFFLEIGEPRLVEMSEK KGGFTITEEYDDKQPLTSKE EEERRIAEMGRPILGEHTKL EVIIEESYEFKSTVD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 363 MET 2 364 SER 3 365 HIS 4 366 HIS 5 367 HIS 6 368 HIS 7 369 HIS 8 370 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 148 510 PRO 149 511 VAL 150 512 THR 151 513 HIS 152 514 VAL 153 515 SER 154 516 GLU 155 517 SER 156 518 ILE 157 519 GLY 158 520 ILE 159 521 MET 160 522 GLU 161 523 VAL 162 524 LYS 163 525 VAL 164 526 LEU 165 527 ARG 166 528 THR 167 529 SER 168 530 GLY 169 531 ALA 170 532 ARG 171 533 GLY 172 534 ASN 173 535 VAL 174 536 ILE 175 537 VAL 176 538 PRO 177 539 TYR 178 540 LYS 179 541 THR 180 542 ILE 181 543 GLU 182 544 GLY 183 545 THR 184 546 ALA 185 547 ARG 186 548 GLY 187 549 GLY 188 550 GLY 189 551 GLU 190 552 ASP 191 553 PHE 192 554 GLU 193 555 ASP 194 556 THR 195 557 CYS 196 558 GLY 197 559 GLU 198 560 LEU 199 561 GLU 200 562 PHE 201 563 GLN 202 564 ASN 203 565 ASP 204 566 GLU 205 567 ILE 206 568 VAL 207 569 LYS 208 570 THR 209 571 ILE 210 572 SER 211 573 VAL 212 574 LYS 213 575 VAL 214 576 ILE 215 577 ASP 216 578 ASP 217 579 GLU 218 580 GLU 219 581 TYR 220 582 GLU 221 583 LYS 222 584 ASN 223 585 LYS 224 586 THR 225 587 PHE 226 588 PHE 227 589 LEU 228 590 GLU 229 591 ILE 230 592 GLY 231 593 GLU 232 594 PRO 233 595 ARG 234 596 LEU 235 597 VAL 236 598 GLU 237 599 MET 238 600 SER 239 601 GLU 240 602 LYS 241 603 LYS 242 604 GLY 243 605 GLY 244 606 PHE 245 607 THR 246 608 ILE 247 609 THR 248 610 GLU 249 611 GLU 250 612 TYR 251 613 ASP 252 614 ASP 253 615 LYS 254 616 GLN 255 617 PRO 256 618 LEU 257 619 THR 258 620 SER 259 621 LYS 260 622 GLU 261 623 GLU 262 624 GLU 263 625 GLU 264 626 ARG 265 627 ARG 266 628 ILE 267 629 ALA 268 630 GLU 269 631 MET 270 632 GLY 271 633 ARG 272 634 PRO 273 635 ILE 274 636 LEU 275 637 GLY 276 638 GLU 277 639 HIS 278 640 THR 279 641 LYS 280 642 LEU 281 643 GLU 282 644 VAL 283 645 ILE 284 646 ILE 285 647 GLU 286 648 GLU 287 649 SER 288 650 TYR 289 651 GLU 290 652 PHE 291 653 LYS 292 654 SER 293 655 THR 294 656 VAL 295 657 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2013-12-09 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 BMRB 17722 CBD12 100.00 295 100.00 100.00 0.00e+00 PDB 3US9 "Crystal Structure Of The Ncx1 Intracellular Tandem Calcium Binding Domains(Cbd12)" 100.00 295 99.66 100.00 0.00e+00 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic _Details $CBD12 dogs 9615 Eukaryota Metazoa Canis familiaris 'Sodium Calcium Exchanger 1' '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 _Variant _Vector_name $CBD12 '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 '0.5 mM CBD12 in 20 mM Hepes pH 7.0, 100mM KCl, 15mM EDTA, 20 mM beta-mercaptoethanol' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CBD12 0.5 mM '[U-100% 13C; U-100% 15N; U-80% 2H]' H2O 90.0 % 'natural abundance' D2O 10.0 % 'natural abundance' hepes 20.0 mM 'natural abundance' KCl 100.0 mM 'natural abundance' EDTA 15.0 mM 'natural abundance' Beta-mercaptoethanol 20.0 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Analysis_CCPN _Saveframe_category software _Name Analysis_CCPN _Version 2.1.5 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _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' 0.1 0.1 M pH 7 1 pH pressure 1 . atm temperature 306 2 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 4.642 na indirect . . . 0.251449530 water H 1 protons ppm 4.642 internal direct . . . 1.000000000 water N 15 protons ppm 4.642 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 '3D HNCA' '3D HNCO' '3D HN(CO)CA' '3D HN(CA)CO' '3D HN(CO)CACB' 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 CBD12 _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 1 375 13 PHE C C 173.558 0.000 1 2 375 13 PHE CA C 55.225 0.000 1 3 375 13 PHE CB C 38.318 0.000 1 4 376 14 PHE H H 8.454 0.012 1 5 376 14 PHE C C 176.235 0.012 1 6 376 14 PHE CA C 59.114 0.000 1 7 376 14 PHE CB C 40.693 0.014 1 8 376 14 PHE N N 117.232 0.128 1 9 377 15 GLU H H 8.702 0.010 1 10 377 15 GLU C C 175.978 0.102 1 11 377 15 GLU CA C 58.689 0.000 1 12 377 15 GLU CB C 29.817 0.027 1 13 377 15 GLU N N 120.128 0.213 1 14 378 16 GLN H H 7.250 0.007 1 15 378 16 GLN C C 173.657 0.002 1 16 378 16 GLN CA C 52.652 0.000 1 17 378 16 GLN CB C 30.429 0.002 1 18 378 16 GLN N N 110.011 0.027 1 19 379 17 GLY H H 8.289 0.000 1 20 379 17 GLY C C 174.070 0.012 1 21 379 17 GLY CA C 44.684 0.002 1 22 379 17 GLY N N 103.000 0.015 1 23 380 18 THR H H 7.042 0.015 1 24 380 18 THR C C 171.998 0.000 1 25 380 18 THR CA C 58.910 0.000 1 26 380 18 THR CB C 71.064 0.003 1 27 380 18 THR N N 111.542 0.009 1 28 381 19 TYR H H 8.609 0.001 1 29 381 19 TYR C C 174.203 0.008 1 30 381 19 TYR CA C 57.014 0.000 1 31 381 19 TYR CB C 42.278 0.004 1 32 381 19 TYR N N 121.689 0.065 1 33 382 20 GLN H H 8.489 0.008 1 34 382 20 GLN C C 174.671 0.034 1 35 382 20 GLN CA C 53.756 0.003 1 36 382 20 GLN N N 119.577 0.021 1 37 383 21 CYS H H 8.952 0.005 1 38 383 21 CYS C C 171.407 0.000 1 39 383 21 CYS CA C 55.090 0.004 1 40 383 21 CYS N N 117.926 0.019 1 41 384 22 LEU H H 8.078 0.024 1 42 384 22 LEU C C 179.467 0.041 1 43 384 22 LEU CA C 52.869 0.005 1 44 384 22 LEU N N 120.340 0.083 1 45 385 23 GLU H H 8.256 0.000 1 46 385 23 GLU C C 174.964 0.070 1 47 385 23 GLU CA C 57.531 0.004 1 48 385 23 GLU N N 119.599 0.130 1 49 386 24 ASN H H 7.458 0.000 1 50 386 24 ASN C C 177.093 0.014 1 51 386 24 ASN CA C 51.677 0.000 1 52 386 24 ASN CB C 37.082 0.013 1 53 386 24 ASN N N 113.804 0.071 1 54 387 25 CYS H H 7.410 0.003 1 55 387 25 CYS C C 175.804 0.011 1 56 387 25 CYS CA C 58.995 0.000 1 57 387 25 CYS CB C 29.360 0.002 1 58 387 25 CYS N N 115.127 0.024 1 59 388 26 GLY H H 9.026 0.005 1 60 388 26 GLY C C 174.533 0.008 1 61 388 26 GLY CA C 46.291 0.002 1 62 388 26 GLY N N 116.985 0.023 1 63 389 27 THR H H 7.719 0.012 1 64 389 27 THR C C 172.392 0.000 1 65 389 27 THR CA C 59.166 0.000 1 66 389 27 THR CB C 72.798 0.002 1 67 389 27 THR N N 113.984 0.011 1 68 390 28 VAL H H 8.609 0.003 1 69 390 28 VAL C C 171.799 0.004 1 70 390 28 VAL CA C 58.133 0.000 1 71 390 28 VAL CB C 33.371 0.004 1 72 390 28 VAL N N 121.751 0.035 1 73 391 29 ALA H H 7.876 0.009 1 74 391 29 ALA C C 176.308 0.020 1 75 391 29 ALA CA C 49.496 0.000 1 76 391 29 ALA CB C 19.426 0.002 1 77 391 29 ALA N N 129.092 0.020 1 78 392 30 LEU H H 8.543 0.010 1 79 392 30 LEU C C 175.130 0.017 1 80 392 30 LEU CA C 55.060 0.000 1 81 392 30 LEU CB C 42.489 0.002 1 82 392 30 LEU N N 122.570 0.020 1 83 393 31 THR H H 7.319 0.014 1 84 393 31 THR C C 172.525 0.031 1 85 393 31 THR CA C 62.017 0.000 1 86 393 31 THR CB C 69.910 0.002 1 87 393 31 THR N N 116.206 0.010 1 88 394 32 ILE H H 9.146 0.016 1 89 394 32 ILE C C 173.305 0.028 1 90 394 32 ILE CA C 59.729 0.000 1 91 394 32 ILE CB C 38.794 0.001 1 92 394 32 ILE N N 128.435 0.012 1 93 395 33 ILE H H 8.904 0.006 1 94 395 33 ILE C C 173.621 0.011 1 95 395 33 ILE CA C 56.950 0.000 1 96 395 33 ILE CB C 37.743 0.002 1 97 395 33 ILE N N 127.353 0.071 1 98 396 34 ARG H H 7.678 0.015 1 99 396 34 ARG C C 174.320 0.001 1 100 396 34 ARG CA C 53.343 0.000 1 101 396 34 ARG CB C 31.411 0.002 1 102 396 34 ARG N N 122.808 0.009 1 103 397 35 ARG H H 8.746 0.008 1 104 397 35 ARG C C 175.766 0.011 1 105 397 35 ARG CA C 54.789 0.001 1 106 397 35 ARG N N 126.421 0.021 1 107 398 36 GLY H H 8.725 0.006 1 108 398 36 GLY C C 173.223 0.013 1 109 398 36 GLY CA C 43.310 0.007 1 110 398 36 GLY N N 115.787 0.043 1 111 399 37 GLY H H 7.942 0.008 1 112 399 37 GLY C C 172.405 0.013 1 113 399 37 GLY CA C 44.889 0.003 1 114 399 37 GLY N N 105.835 0.016 1 115 400 38 ASP H H 8.308 0.000 1 116 400 38 ASP C C 177.523 0.000 1 117 400 38 ASP CA C 52.455 0.002 1 118 400 38 ASP N N 120.159 0.015 1 119 401 39 LEU C C 177.225 0.000 1 120 401 39 LEU CA C 55.018 0.000 1 121 402 40 THR H H 8.407 0.000 1 122 402 40 THR C C 174.525 0.015 1 123 402 40 THR CA C 62.773 0.000 1 124 402 40 THR CB C 68.471 0.003 1 125 402 40 THR N N 110.905 0.040 1 126 403 41 ASN H H 6.820 0.008 1 127 403 41 ASN C C 174.577 0.021 1 128 403 41 ASN CA C 52.246 0.000 1 129 403 41 ASN CB C 38.741 0.003 1 130 403 41 ASN N N 117.558 0.036 1 131 404 42 THR H H 8.262 0.015 1 132 404 42 THR C C 173.737 0.000 1 133 404 42 THR CA C 62.065 0.000 1 134 404 42 THR CB C 68.925 0.002 1 135 404 42 THR N N 119.776 0.033 1 136 405 43 VAL H H 8.356 0.011 1 137 405 43 VAL C C 172.788 0.018 1 138 405 43 VAL CA C 59.824 0.000 1 139 405 43 VAL CB C 34.766 0.001 1 140 405 43 VAL N N 126.140 0.004 1 141 406 44 PHE H H 9.155 0.009 1 142 406 44 PHE C C 174.740 0.011 1 143 406 44 PHE CA C 55.111 0.000 1 144 406 44 PHE CB C 41.136 0.001 1 145 406 44 PHE N N 127.091 0.018 1 146 407 45 VAL H H 8.797 0.007 1 147 407 45 VAL C C 171.943 0.034 1 148 407 45 VAL CA C 60.896 0.000 1 149 407 45 VAL CB C 34.017 0.002 1 150 407 45 VAL N N 118.811 0.011 1 151 408 46 ASP H H 8.525 0.017 1 152 408 46 ASP C C 175.389 0.027 1 153 408 46 ASP CA C 53.041 0.000 1 154 408 46 ASP CB C 41.112 0.002 1 155 408 46 ASP N N 128.012 0.031 1 156 409 47 PHE H H 8.447 0.000 1 157 409 47 PHE C C 174.219 0.002 1 158 409 47 PHE CA C 54.684 0.001 1 159 409 47 PHE N N 114.592 0.013 1 160 410 48 ARG H H 8.175 0.012 1 161 410 48 ARG C C 175.035 0.002 1 162 410 48 ARG CA C 55.433 0.000 1 163 410 48 ARG CB C 32.593 0.004 1 164 410 48 ARG N N 117.680 0.042 1 165 411 49 THR H H 7.807 0.006 1 166 411 49 THR C C 174.549 0.015 1 167 411 49 THR CA C 60.092 0.000 1 168 411 49 THR CB C 71.388 0.001 1 169 411 49 THR N N 113.733 0.021 1 170 412 50 GLU H H 9.016 0.003 1 171 412 50 GLU C C 174.022 0.004 1 172 412 50 GLU CA C 55.375 0.000 1 173 412 50 GLU CB C 33.266 0.001 1 174 412 50 GLU N N 121.687 0.012 1 175 413 51 ASP H H 8.773 0.008 1 176 413 51 ASP C C 176.868 0.004 1 177 413 51 ASP CA C 56.508 0.000 1 178 413 51 ASP CB C 40.363 0.002 1 179 413 51 ASP N N 125.036 0.015 1 180 414 52 GLY H H 7.229 0.001 1 181 414 52 GLY C C 174.809 0.005 1 182 414 52 GLY CA C 45.571 0.002 1 183 414 52 GLY N N 110.855 0.039 1 184 415 53 THR H H 8.140 0.016 1 185 415 53 THR C C 175.493 0.065 1 186 415 53 THR CA C 62.558 0.000 1 187 415 53 THR CB C 68.491 0.008 1 188 415 53 THR N N 119.824 0.052 1 189 416 54 ALA H H 9.362 0.005 1 190 416 54 ALA C C 176.736 0.019 1 191 416 54 ALA CA C 50.120 0.000 1 192 416 54 ALA CB C 19.343 0.003 1 193 416 54 ALA N N 124.551 0.020 1 194 417 55 ASN H H 10.035 0.017 1 195 417 55 ASN C C 175.193 0.002 1 196 417 55 ASN CA C 52.065 0.003 1 197 417 55 ASN N N 117.606 0.050 1 198 418 56 ALA H H 9.704 0.006 1 199 418 56 ALA C C 179.065 0.047 1 200 418 56 ALA CA C 51.629 0.000 1 201 418 56 ALA CB C 17.139 0.001 1 202 418 56 ALA N N 133.597 0.016 1 203 419 57 GLY H H 8.708 0.000 1 204 419 57 GLY C C 173.241 0.003 1 205 419 57 GLY CA C 44.660 0.001 1 206 419 57 GLY N N 112.516 0.014 1 207 420 58 SER H H 7.244 0.000 1 208 420 58 SER C C 173.197 0.032 1 209 420 58 SER CA C 58.858 0.002 1 210 420 58 SER N N 113.525 0.025 1 211 421 59 ASP H H 8.345 0.000 1 212 421 59 ASP C C 175.440 0.013 1 213 421 59 ASP CA C 54.806 0.000 1 214 421 59 ASP CB C 43.744 0.012 1 215 421 59 ASP N N 117.590 0.108 1 216 422 60 TYR H H 7.150 0.006 1 217 422 60 TYR C C 171.174 0.013 1 218 422 60 TYR CA C 55.229 0.000 1 219 422 60 TYR CB C 39.265 0.002 1 220 422 60 TYR N N 115.883 0.026 1 221 423 61 GLU H H 8.498 0.008 1 222 423 61 GLU C C 175.455 0.006 1 223 423 61 GLU CA C 54.483 0.000 1 224 423 61 GLU CB C 30.064 0.002 1 225 423 61 GLU N N 122.608 0.021 1 226 424 62 PHE H H 8.737 0.019 1 227 424 62 PHE C C 175.759 0.003 1 228 424 62 PHE CA C 59.330 0.000 1 229 424 62 PHE CB C 37.903 0.002 1 230 424 62 PHE N N 127.938 0.012 1 231 425 63 THR H H 7.538 0.017 1 232 425 63 THR C C 169.686 0.021 1 233 425 63 THR CA C 61.682 0.000 1 234 425 63 THR CB C 70.716 0.002 1 235 425 63 THR N N 125.128 0.025 1 236 426 64 GLU H H 7.729 0.001 1 237 426 64 GLU C C 174.356 0.011 1 238 426 64 GLU CA C 53.150 0.000 1 239 426 64 GLU CB C 31.549 0.002 1 240 426 64 GLU N N 122.166 0.016 1 241 427 65 GLY H H 7.033 0.004 1 242 427 65 GLY C C 171.000 0.002 1 243 427 65 GLY CA C 45.147 0.002 1 244 427 65 GLY N N 107.946 0.031 1 245 428 66 THR H H 8.180 0.008 1 246 428 66 THR C C 174.271 0.021 1 247 428 66 THR CA C 61.591 0.000 1 248 428 66 THR CB C 72.051 0.002 1 249 428 66 THR N N 117.749 0.018 1 250 429 67 VAL H H 9.781 0.009 1 251 429 67 VAL C C 173.088 0.019 1 252 429 67 VAL CA C 60.292 0.000 1 253 429 67 VAL CB C 32.642 0.001 1 254 429 67 VAL N N 128.789 0.019 1 255 430 68 VAL H H 7.849 0.001 1 256 430 68 VAL C C 175.304 0.036 1 257 430 68 VAL CA C 59.610 0.000 1 258 430 68 VAL CB C 32.924 0.002 1 259 430 68 VAL N N 123.992 0.015 1 260 431 69 PHE H H 9.501 0.002 1 261 431 69 PHE C C 174.770 0.000 1 262 431 69 PHE CA C 56.458 0.000 1 263 431 69 PHE CB C 37.963 0.001 1 264 431 69 PHE N N 126.601 0.020 1 265 432 70 LYS H H 8.679 0.000 1 266 432 70 LYS C C 173.849 0.000 1 267 432 70 LYS CA C 54.612 0.001 1 268 432 70 LYS N N 123.698 0.019 1 269 433 71 PRO C C 178.026 0.000 1 270 433 71 PRO CA C 64.319 0.000 1 271 433 71 PRO CB C 30.801 0.000 1 272 434 72 GLY H H 8.831 0.004 1 273 434 72 GLY C C 174.409 0.001 1 274 434 72 GLY CA C 44.929 0.002 1 275 434 72 GLY N N 112.105 0.051 1 276 435 73 GLU H H 8.194 0.000 1 277 435 73 GLU C C 178.571 0.000 1 278 435 73 GLU CA C 57.607 0.006 1 279 435 73 GLU N N 119.398 0.031 1 280 436 74 THR C C 173.830 0.000 1 281 436 74 THR CA C 61.424 0.000 1 282 437 75 GLN H H 7.663 0.006 1 283 437 75 GLN C C 174.343 0.027 1 284 437 75 GLN CA C 54.713 0.000 1 285 437 75 GLN CB C 31.337 0.002 1 286 437 75 GLN N N 119.508 0.011 1 287 438 76 LYS H H 8.944 0.007 1 288 438 76 LYS C C 173.868 0.024 1 289 438 76 LYS CA C 52.697 0.002 1 290 438 76 LYS N N 122.893 0.012 1 291 439 77 GLU H H 8.121 0.011 1 292 439 77 GLU C C 176.325 0.000 1 293 439 77 GLU CA C 54.398 0.000 1 294 439 77 GLU CB C 32.132 0.009 1 295 439 77 GLU N N 122.126 0.044 1 296 440 78 ILE H H 8.498 0.007 1 297 440 78 ILE C C 174.097 0.014 1 298 440 78 ILE CA C 58.985 0.004 1 299 440 78 ILE N N 119.515 0.024 1 300 441 79 ARG H H 7.819 0.008 1 301 441 79 ARG C C 175.327 0.012 1 302 441 79 ARG CA C 53.738 0.002 1 303 441 79 ARG N N 119.660 0.025 1 304 442 80 VAL H H 8.219 0.004 1 305 442 80 VAL C C 175.890 0.015 1 306 442 80 VAL CA C 60.322 0.000 1 307 442 80 VAL CB C 34.183 0.004 1 308 442 80 VAL N N 121.078 0.029 1 309 443 81 GLY H H 9.100 0.006 1 310 443 81 GLY C C 171.581 0.001 1 311 443 81 GLY CA C 45.584 0.001 1 312 443 81 GLY N N 115.051 0.024 1 313 444 82 ILE H H 8.011 0.006 1 314 444 82 ILE C C 176.767 0.005 1 315 444 82 ILE CA C 57.529 0.000 1 316 444 82 ILE CB C 36.412 0.002 1 317 444 82 ILE N N 126.792 0.017 1 318 445 83 ILE H H 7.408 0.008 1 319 445 83 ILE C C 174.242 0.024 1 320 445 83 ILE CA C 61.228 0.002 1 321 445 83 ILE N N 130.349 0.010 1 322 446 84 ASP H H 8.418 0.010 1 323 446 84 ASP C C 175.448 0.028 1 324 446 84 ASP CA C 52.637 0.004 1 325 446 84 ASP N N 127.951 0.049 1 326 447 85 ASP H H 7.956 0.000 1 327 447 85 ASP C C 175.776 0.009 1 328 447 85 ASP CA C 53.539 0.000 1 329 447 85 ASP CB C 41.667 0.013 1 330 447 85 ASP N N 123.960 0.067 1 331 448 86 ASP H H 8.299 0.000 1 332 448 86 ASP C C 175.796 0.006 1 333 448 86 ASP CA C 54.382 0.000 1 334 448 86 ASP CB C 40.651 0.003 1 335 448 86 ASP N N 119.455 0.019 1 336 449 87 ILE H H 7.962 0.000 1 337 449 87 ILE C C 175.295 0.009 1 338 449 87 ILE CA C 60.209 0.000 1 339 449 87 ILE CB C 37.740 0.002 1 340 449 87 ILE N N 120.541 0.026 1 341 450 88 PHE H H 8.332 0.007 1 342 450 88 PHE C C 174.936 0.000 1 343 450 88 PHE CA C 58.056 0.002 1 344 450 88 PHE N N 127.661 0.012 1 345 451 89 GLU H H 7.860 0.001 1 346 451 89 GLU C C 174.410 0.007 1 347 451 89 GLU CA C 55.434 0.000 1 348 451 89 GLU CB C 30.873 0.003 1 349 451 89 GLU N N 126.377 0.017 1 350 452 90 GLU H H 7.676 0.000 1 351 452 90 GLU C C 174.893 0.041 1 352 452 90 GLU CA C 55.784 0.000 1 353 452 90 GLU CB C 29.984 0.002 1 354 452 90 GLU N N 118.658 0.029 1 355 453 91 ASP H H 8.178 0.017 1 356 453 91 ASP C C 175.525 0.000 1 357 453 91 ASP CA C 54.317 0.006 1 358 453 91 ASP N N 119.291 0.050 1 359 454 92 GLU H H 8.139 0.006 1 360 454 92 GLU C C 174.686 0.000 1 361 454 92 GLU CA C 54.694 0.004 1 362 454 92 GLU N N 120.623 0.116 1 363 455 93 ASN H H 8.199 0.008 1 364 455 93 ASN C C 174.038 0.028 1 365 455 93 ASN CA C 50.809 0.000 1 366 455 93 ASN CB C 42.175 0.012 1 367 455 93 ASN N N 117.716 0.011 1 368 456 94 PHE H H 8.661 0.014 1 369 456 94 PHE C C 170.998 0.023 1 370 456 94 PHE CA C 56.349 0.000 1 371 456 94 PHE CB C 40.112 0.002 1 372 456 94 PHE N N 116.997 0.033 1 373 457 95 LEU H H 8.949 0.005 1 374 457 95 LEU C C 176.669 0.017 1 375 457 95 LEU CA C 52.957 0.000 1 376 457 95 LEU CB C 44.484 0.002 1 377 457 95 LEU N N 119.412 0.020 1 378 458 96 VAL H H 8.372 0.007 1 379 458 96 VAL C C 174.461 0.035 1 380 458 96 VAL CA C 60.910 0.002 1 381 458 96 VAL N N 117.842 0.013 1 382 459 97 HIS H H 8.928 0.009 1 383 459 97 HIS C C 177.101 0.014 1 384 459 97 HIS CA C 54.795 0.000 1 385 459 97 HIS CB C 34.038 0.005 1 386 459 97 HIS N N 123.961 0.030 1 387 460 98 LEU H H 8.704 0.014 1 388 460 98 LEU C C 176.716 0.030 1 389 460 98 LEU CA C 52.854 0.000 1 390 460 98 LEU CB C 42.817 0.002 1 391 460 98 LEU N N 122.539 0.033 1 392 461 99 SER H H 8.830 0.008 1 393 461 99 SER C C 172.538 0.022 1 394 461 99 SER CA C 57.719 0.000 1 395 461 99 SER CB C 65.349 0.001 1 396 461 99 SER N N 112.302 0.081 1 397 462 100 ASN H H 8.555 0.006 1 398 462 100 ASN C C 173.287 0.000 1 399 462 100 ASN CA C 53.153 0.002 1 400 462 100 ASN N N 116.155 0.019 1 401 463 101 VAL H H 7.929 0.010 1 402 463 101 VAL C C 177.354 0.025 1 403 463 101 VAL CA C 62.557 0.000 1 404 463 101 VAL CB C 30.756 0.002 1 405 463 101 VAL N N 118.452 0.024 1 406 464 102 LYS H H 9.139 0.005 1 407 464 102 LYS CA C 54.448 0.000 1 408 464 102 LYS CB C 36.104 0.003 1 409 464 102 LYS N N 129.686 0.026 1 410 465 103 VAL H H 8.558 0.014 1 411 465 103 VAL C C 175.630 0.019 1 412 465 103 VAL CA C 60.098 0.000 1 413 465 103 VAL CB C 33.747 0.002 1 414 465 103 VAL N N 120.436 0.029 1 415 466 104 SER H H 8.754 0.000 1 416 466 104 SER C C 173.975 0.043 1 417 466 104 SER CA C 57.485 0.002 1 418 466 104 SER N N 121.039 0.011 1 419 467 105 SER H H 8.446 0.001 1 420 467 105 SER C C 174.480 0.000 1 421 467 105 SER CB C 63.737 0.012 1 422 467 105 SER N N 120.156 0.066 1 423 468 106 GLU H H 8.356 0.000 1 424 468 106 GLU C C 176.244 0.004 1 425 468 106 GLU CA C 56.311 0.002 1 426 468 106 GLU N N 123.245 0.048 1 427 469 107 ALA H H 8.182 0.007 1 428 469 107 ALA C C 177.575 0.003 1 429 469 107 ALA CA C 51.962 0.000 1 430 469 107 ALA CB C 18.445 0.002 1 431 469 107 ALA N N 124.413 0.022 1 432 470 108 SER H H 8.010 0.000 1 433 470 108 SER C C 175.168 0.000 1 434 470 108 SER CA C 57.740 0.002 1 435 470 108 SER N N 115.286 0.034 1 436 482 120 ALA CA C 52.208 0.000 1 437 482 120 ALA CB C 18.188 0.000 1 438 483 121 LEU H H 8.019 0.025 1 439 483 121 LEU C C 177.111 0.022 1 440 483 121 LEU CA C 55.145 0.000 1 441 483 121 LEU CB C 42.317 0.004 1 442 483 121 LEU N N 117.246 0.038 1 443 484 122 ALA H H 7.685 0.007 1 444 484 122 ALA C C 174.591 0.004 1 445 484 122 ALA CA C 50.720 0.000 1 446 484 122 ALA CB C 20.861 0.003 1 447 484 122 ALA N N 121.652 0.026 1 448 485 123 CYS H H 8.743 0.002 1 449 485 123 CYS C C 172.385 0.002 1 450 485 123 CYS CA C 55.351 0.000 1 451 485 123 CYS CB C 31.057 0.002 1 452 485 123 CYS N N 115.855 0.012 1 453 486 124 LEU H H 8.497 0.014 1 454 486 124 LEU C C 178.500 0.000 1 455 486 124 LEU CA C 55.119 0.000 1 456 486 124 LEU CB C 41.404 0.002 1 457 486 124 LEU N N 120.570 0.010 1 458 487 125 GLY H H 9.020 0.008 1 459 487 125 GLY C C 171.481 0.012 1 460 487 125 GLY CA C 43.160 0.001 1 461 487 125 GLY N N 112.148 0.016 1 462 488 126 SER H H 7.693 0.000 1 463 488 126 SER C C 172.164 0.000 1 464 488 126 SER CA C 54.165 0.002 1 465 488 126 SER N N 114.880 0.019 1 466 489 127 PRO C C 175.995 0.000 1 467 489 127 PRO CA C 62.638 0.000 1 468 490 128 SER H H 9.292 0.004 1 469 490 128 SER C C 172.458 0.020 1 470 490 128 SER CA C 57.890 0.000 1 471 490 128 SER CB C 63.329 0.004 1 472 490 128 SER N N 117.793 0.052 1 473 491 129 THR H H 7.694 0.000 1 474 491 129 THR C C 172.464 0.042 1 475 491 129 THR CA C 62.205 0.000 1 476 491 129 THR CB C 72.681 0.008 1 477 491 129 THR N N 120.412 0.094 1 478 492 130 ALA H H 8.834 0.009 1 479 492 130 ALA C C 175.877 0.006 1 480 492 130 ALA CA C 48.837 0.000 1 481 492 130 ALA CB C 19.189 0.001 1 482 492 130 ALA N N 129.071 0.020 1 483 493 131 THR H H 7.935 0.018 1 484 493 131 THR C C 173.601 0.034 1 485 493 131 THR CA C 61.149 0.000 1 486 493 131 THR CB C 69.318 0.002 1 487 493 131 THR N N 116.113 0.016 1 488 494 132 VAL H H 8.793 0.010 1 489 494 132 VAL C C 174.388 0.028 1 490 494 132 VAL CA C 59.876 0.001 1 491 494 132 VAL N N 129.733 0.022 1 492 495 133 THR H H 8.375 0.013 1 493 495 133 THR C C 172.299 0.000 1 494 495 133 THR CA C 61.100 0.008 1 495 495 133 THR N N 122.602 0.016 1 496 496 134 ILE H H 8.498 0.000 1 497 496 134 ILE C C 175.207 0.010 1 498 496 134 ILE CA C 59.949 0.006 1 499 496 134 ILE N N 127.641 0.075 1 500 497 135 PHE H H 8.910 0.000 1 501 497 135 PHE C C 174.143 0.000 1 502 497 135 PHE CA C 55.890 0.001 1 503 497 135 PHE N N 125.146 0.034 1 504 504 142 ILE C C 177.690 0.000 1 505 504 142 ILE CA C 59.916 0.000 1 506 504 142 ILE CB C 36.803 0.000 1 507 505 143 PHE H H 8.720 0.018 1 508 505 143 PHE C C 175.062 0.007 1 509 505 143 PHE CA C 57.252 0.000 1 510 505 143 PHE CB C 40.166 0.005 1 511 505 143 PHE N N 127.508 0.055 1 512 506 144 THR H H 8.664 0.011 1 513 506 144 THR C C 172.185 0.016 1 514 506 144 THR CA C 59.301 0.000 1 515 506 144 THR CB C 70.469 0.003 1 516 506 144 THR N N 117.386 0.023 1 517 507 145 PHE H H 8.889 0.009 1 518 507 145 PHE C C 178.185 0.036 1 519 507 145 PHE CA C 59.091 0.000 1 520 507 145 PHE CB C 39.011 0.002 1 521 507 145 PHE N N 123.931 0.036 1 522 508 146 GLU H H 9.954 0.006 1 523 508 146 GLU C C 175.589 0.020 1 524 508 146 GLU CA C 59.005 0.000 1 525 508 146 GLU CB C 30.620 0.004 1 526 508 146 GLU N N 121.874 0.030 1 527 509 147 GLU H H 7.344 0.000 1 528 509 147 GLU C C 173.657 0.000 1 529 509 147 GLU CA C 51.911 0.002 1 530 509 147 GLU N N 112.682 0.025 1 531 510 148 PRO C C 176.239 0.000 1 532 510 148 PRO CA C 62.736 0.000 1 533 510 148 PRO CB C 30.740 0.000 1 534 511 149 VAL H H 6.673 0.007 1 535 511 149 VAL C C 173.934 0.000 1 536 511 149 VAL CA C 59.260 0.000 1 537 511 149 VAL CB C 34.633 0.002 1 538 511 149 VAL N N 120.066 0.018 1 539 512 150 THR H H 8.619 0.006 1 540 512 150 THR C C 170.467 0.005 1 541 512 150 THR CA C 60.383 0.000 1 542 512 150 THR CB C 69.817 0.005 1 543 512 150 THR N N 121.830 0.062 1 544 513 151 HIS H H 7.933 0.007 1 545 513 151 HIS C C 174.553 0.004 1 546 513 151 HIS CA C 53.951 0.000 1 547 513 151 HIS CB C 29.802 0.003 1 548 513 151 HIS N N 124.065 0.021 1 549 514 152 VAL H H 9.078 0.006 1 550 514 152 VAL C C 173.404 0.014 1 551 514 152 VAL CA C 58.365 0.000 1 552 514 152 VAL CB C 34.824 0.001 1 553 514 152 VAL N N 119.181 0.011 1 554 515 153 SER H H 8.013 0.038 1 555 515 153 SER C C 176.390 0.014 1 556 515 153 SER CA C 56.799 0.000 1 557 515 153 SER CB C 63.830 0.002 1 558 515 153 SER N N 117.219 0.017 1 559 516 154 GLU H H 8.537 0.009 1 560 516 154 GLU C C 175.435 0.002 1 561 516 154 GLU CA C 57.578 0.000 1 562 516 154 GLU CB C 27.287 0.003 1 563 516 154 GLU N N 123.368 0.047 1 564 517 155 SER H H 7.698 0.007 1 565 517 155 SER C C 175.226 0.042 1 566 517 155 SER CA C 57.181 0.000 1 567 517 155 SER CB C 63.226 0.002 1 568 517 155 SER N N 112.700 0.026 1 569 518 156 ILE H H 7.468 0.007 1 570 518 156 ILE C C 174.637 0.022 1 571 518 156 ILE CA C 62.121 0.000 1 572 518 156 ILE CB C 37.822 0.002 1 573 518 156 ILE N N 122.303 0.019 1 574 519 157 GLY H H 8.474 0.003 1 575 519 157 GLY C C 172.357 0.005 1 576 519 157 GLY CA C 45.733 0.002 1 577 519 157 GLY N N 113.127 0.030 1 578 520 158 ILE H H 7.676 0.009 1 579 520 158 ILE C C 175.199 0.015 1 580 520 158 ILE CA C 59.403 0.000 1 581 520 158 ILE CB C 38.396 0.002 1 582 520 158 ILE N N 125.734 0.013 1 583 521 159 MET H H 9.019 0.012 1 584 521 159 MET C C 173.698 0.003 1 585 521 159 MET CA C 53.901 0.000 1 586 521 159 MET CB C 33.966 0.001 1 587 521 159 MET N N 128.400 0.008 1 588 522 160 GLU H H 8.268 0.000 1 589 522 160 GLU C C 175.891 0.032 1 590 522 160 GLU CA C 54.470 0.000 1 591 522 160 GLU CB C 31.322 0.002 1 592 522 160 GLU N N 124.098 0.013 1 593 523 161 VAL H H 8.918 0.014 1 594 523 161 VAL C C 174.841 0.017 1 595 523 161 VAL CA C 59.962 0.000 1 596 523 161 VAL CB C 33.813 0.003 1 597 523 161 VAL N N 123.919 0.024 1 598 524 162 LYS H H 8.562 0.002 1 599 524 162 LYS C C 175.804 0.007 1 600 524 162 LYS CA C 56.431 0.000 1 601 524 162 LYS CB C 33.511 0.001 1 602 524 162 LYS N N 124.559 0.016 1 603 525 163 VAL H H 8.761 0.001 1 604 525 163 VAL C C 174.104 0.028 1 605 525 163 VAL CA C 62.262 0.000 1 606 525 163 VAL CB C 32.036 0.002 1 607 525 163 VAL N N 122.206 0.009 1 608 526 164 LEU H H 8.742 0.015 1 609 526 164 LEU C C 174.375 0.015 1 610 526 164 LEU CA C 53.589 0.000 1 611 526 164 LEU CB C 42.283 0.001 1 612 526 164 LEU N N 125.413 0.016 1 613 527 165 ARG H H 7.868 0.000 1 614 527 165 ARG C C 175.264 0.048 1 615 527 165 ARG CA C 53.362 0.004 1 616 527 165 ARG N N 123.325 0.086 1 617 528 166 THR H H 8.611 0.000 1 618 528 166 THR C C 174.199 0.023 1 619 528 166 THR CA C 59.557 0.000 1 620 528 166 THR CB C 71.107 0.002 1 621 528 166 THR N N 118.132 0.026 1 622 529 167 SER H H 8.448 0.010 1 623 529 167 SER CA C 61.491 0.002 1 624 529 167 SER N N 111.947 0.059 1 625 530 168 GLY H H 7.499 0.002 1 626 530 168 GLY C C 171.392 0.016 1 627 530 168 GLY CA C 45.109 0.002 1 628 530 168 GLY N N 109.002 0.018 1 629 531 169 ALA H H 8.201 0.019 1 630 531 169 ALA CA C 49.386 0.015 1 631 531 169 ALA N N 122.604 0.056 1 632 532 170 ARG H H 7.825 0.000 1 633 532 170 ARG C C 176.454 0.031 1 634 532 170 ARG CA C 55.456 0.000 1 635 532 170 ARG CB C 28.769 0.019 1 636 532 170 ARG N N 120.760 0.035 1 637 533 171 GLY H H 8.703 0.012 1 638 533 171 GLY C C 172.293 0.008 1 639 533 171 GLY CA C 43.149 0.002 1 640 533 171 GLY N N 113.564 0.047 1 641 534 172 ASN H H 8.269 0.009 1 642 534 172 ASN C C 174.273 0.009 1 643 534 172 ASN CA C 51.450 0.000 1 644 534 172 ASN CB C 38.590 0.007 1 645 534 172 ASN N N 119.343 0.122 1 646 535 173 VAL H H 8.956 0.003 1 647 535 173 VAL C C 173.973 0.025 1 648 535 173 VAL CA C 59.962 0.000 1 649 535 173 VAL CB C 35.861 0.002 1 650 535 173 VAL N N 124.676 0.015 1 651 536 174 ILE H H 8.812 0.007 1 652 536 174 ILE C C 175.439 0.001 1 653 536 174 ILE CA C 58.309 0.000 1 654 536 174 ILE CB C 38.588 0.002 1 655 536 174 ILE N N 126.779 0.012 1 656 537 175 VAL H H 8.922 0.000 1 657 537 175 VAL C C 173.744 0.002 1 658 537 175 VAL N N 126.806 0.029 1 659 538 176 PRO C C 175.573 0.000 1 660 538 176 PRO CA C 61.709 0.031 1 661 538 176 PRO CB C 31.971 0.000 1 662 539 177 TYR H H 8.277 0.011 1 663 539 177 TYR C C 174.456 0.006 1 664 539 177 TYR CA C 55.815 0.000 1 665 539 177 TYR CB C 42.410 0.002 1 666 539 177 TYR N N 115.475 0.025 1 667 540 178 LYS H H 8.570 0.009 1 668 540 178 LYS C C 174.931 0.045 1 669 540 178 LYS CA C 55.524 0.000 1 670 540 178 LYS CB C 34.157 0.003 1 671 540 178 LYS N N 115.438 0.015 1 672 541 179 THR H H 7.967 0.013 1 673 541 179 THR C C 175.488 0.021 1 674 541 179 THR CA C 59.838 0.000 1 675 541 179 THR CB C 71.429 0.002 1 676 541 179 THR N N 110.347 0.027 1 677 542 180 ILE H H 9.082 0.013 1 678 542 180 ILE C C 176.011 0.015 1 679 542 180 ILE CA C 60.439 0.000 1 680 542 180 ILE CB C 41.923 0.001 1 681 542 180 ILE N N 121.501 0.036 1 682 543 181 GLU H H 8.847 0.005 1 683 543 181 GLU C C 176.455 0.005 1 684 543 181 GLU CA C 58.120 0.001 1 685 543 181 GLU N N 125.381 0.017 1 686 544 182 GLY H H 7.587 0.014 1 687 544 182 GLY C C 174.807 0.028 1 688 544 182 GLY CA C 46.013 0.002 1 689 544 182 GLY N N 111.516 0.018 1 690 545 183 THR H H 8.332 0.000 1 691 545 183 THR C C 176.605 0.020 1 692 545 183 THR CA C 62.686 0.014 1 693 545 183 THR N N 120.154 0.021 1 694 546 184 ALA H H 9.239 0.014 1 695 546 184 ALA C C 175.748 0.007 1 696 546 184 ALA CA C 50.386 0.000 1 697 546 184 ALA CB C 18.491 0.003 1 698 546 184 ALA N N 124.081 0.018 1 699 547 185 ARG H H 10.203 0.013 1 700 547 185 ARG C C 176.443 0.013 1 701 547 185 ARG CA C 54.010 0.000 1 702 547 185 ARG CB C 31.176 0.002 1 703 547 185 ARG N N 123.320 0.026 1 704 548 186 GLY H H 9.119 0.009 1 705 548 186 GLY C C 177.106 0.015 1 706 548 186 GLY CA C 42.219 0.002 1 707 548 186 GLY N N 112.505 0.020 1 708 549 187 GLY H H 9.070 0.004 1 709 549 187 GLY C C 175.503 0.013 1 710 549 187 GLY CA C 46.279 0.002 1 711 549 187 GLY N N 111.628 0.016 1 712 550 188 GLY H H 7.740 0.000 1 713 550 188 GLY C C 173.202 0.019 1 714 550 188 GLY CA C 44.305 0.002 1 715 550 188 GLY N N 104.604 0.016 1 716 551 189 GLU H H 7.008 0.016 1 717 551 189 GLU C C 174.336 0.044 1 718 551 189 GLU CA C 58.116 0.002 1 719 551 189 GLU N N 121.561 0.016 1 720 552 190 ASP H H 8.226 0.000 1 721 552 190 ASP C C 176.032 0.019 1 722 552 190 ASP CA C 54.831 0.005 1 723 552 190 ASP N N 112.325 0.089 1 724 553 191 PHE H H 7.553 0.007 1 725 553 191 PHE C C 172.765 0.010 1 726 553 191 PHE CA C 55.894 0.000 1 727 553 191 PHE CB C 38.653 0.002 1 728 553 191 PHE N N 116.449 0.016 1 729 554 192 GLU H H 7.987 0.020 1 730 554 192 GLU C C 175.091 0.025 1 731 554 192 GLU CA C 54.654 0.000 1 732 554 192 GLU CB C 29.823 0.002 1 733 554 192 GLU N N 119.916 0.028 1 734 555 193 ASP H H 8.149 0.009 1 735 555 193 ASP C C 175.968 0.008 1 736 555 193 ASP CA C 54.419 0.000 1 737 555 193 ASP CB C 40.398 0.013 1 738 555 193 ASP N N 124.820 0.038 1 739 556 194 THR H H 8.437 0.001 1 740 556 194 THR C C 171.157 0.000 1 741 556 194 THR CA C 61.442 0.003 1 742 556 194 THR N N 117.933 0.037 1 743 557 195 CYS H H 7.954 0.018 1 744 557 195 CYS C C 172.675 0.022 1 745 557 195 CYS CA C 55.612 0.000 1 746 557 195 CYS CB C 29.575 0.011 1 747 557 195 CYS N N 121.596 0.039 1 748 558 196 GLY H H 7.073 0.010 1 749 558 196 GLY C C 171.278 0.020 1 750 558 196 GLY CA C 44.951 0.002 1 751 558 196 GLY N N 108.969 0.018 1 752 559 197 GLU H H 8.425 0.026 1 753 559 197 GLU C C 175.538 0.013 1 754 559 197 GLU CA C 54.713 0.000 1 755 559 197 GLU CB C 31.963 0.005 1 756 559 197 GLU N N 120.215 0.022 1 757 560 198 LEU H H 9.052 0.023 1 758 560 198 LEU C C 175.377 0.012 1 759 560 198 LEU CA C 52.970 0.000 1 760 560 198 LEU CB C 43.702 0.002 1 761 560 198 LEU N N 125.439 0.013 1 762 561 199 GLU H H 8.538 0.008 1 763 561 199 GLU C C 175.073 0.005 1 764 561 199 GLU CA C 54.633 0.000 1 765 561 199 GLU CB C 29.847 0.002 1 766 561 199 GLU N N 124.208 0.023 1 767 562 200 PHE H H 9.520 0.002 1 768 562 200 PHE C C 175.768 0.041 1 769 562 200 PHE CA C 56.228 0.000 1 770 562 200 PHE CB C 39.186 0.001 1 771 562 200 PHE N N 127.117 0.025 1 772 563 201 GLN H H 9.361 0.000 1 773 563 201 GLN C C 176.721 0.000 1 774 563 201 GLN CA C 54.127 0.001 1 775 563 201 GLN N N 121.862 0.013 1 776 564 202 ASN C C 175.906 0.000 1 777 564 202 ASN CA C 55.719 0.000 1 778 564 202 ASN CB C 39.334 0.000 1 779 565 203 ASP H H 9.381 0.013 1 780 565 203 ASP C C 174.639 0.000 1 781 565 203 ASP CA C 57.261 0.004 1 782 565 203 ASP N N 119.518 0.016 1 783 566 204 GLU H H 8.027 0.003 1 784 566 204 GLU C C 177.809 0.000 1 785 566 204 GLU CA C 56.489 0.000 1 786 566 204 GLU CB C 30.610 0.002 1 787 566 204 GLU N N 121.645 0.057 1 788 567 205 ILE H H 8.550 0.006 1 789 567 205 ILE C C 174.495 0.061 1 790 567 205 ILE CA C 61.642 0.000 1 791 567 205 ILE CB C 38.574 0.002 1 792 567 205 ILE N N 115.787 0.019 1 793 568 206 VAL H H 7.345 0.013 1 794 568 206 VAL C C 173.540 0.000 1 795 568 206 VAL CA C 60.709 0.002 1 796 568 206 VAL N N 119.683 0.024 1 797 569 207 LYS H H 8.170 0.001 1 798 569 207 LYS C C 174.687 0.016 1 799 569 207 LYS CA C 53.317 0.000 1 800 569 207 LYS CB C 36.244 0.003 1 801 569 207 LYS N N 125.320 0.034 1 802 570 208 THR H H 7.752 0.011 1 803 570 208 THR C C 173.900 0.018 1 804 570 208 THR CA C 59.497 0.000 1 805 570 208 THR CB C 71.096 0.002 1 806 570 208 THR N N 110.545 0.012 1 807 571 209 ILE H H 8.806 0.009 1 808 571 209 ILE C C 174.669 0.035 1 809 571 209 ILE CA C 60.051 0.001 1 810 571 209 ILE N N 123.381 0.010 1 811 572 210 SER H H 7.975 0.000 1 812 572 210 SER C C 173.630 0.003 1 813 572 210 SER CA C 56.698 0.000 1 814 572 210 SER CB C 64.319 0.002 1 815 572 210 SER N N 122.403 0.019 1 816 573 211 VAL H H 8.632 0.000 1 817 573 211 VAL C C 174.435 0.024 1 818 573 211 VAL CA C 60.148 0.000 1 819 573 211 VAL CB C 34.898 0.002 1 820 573 211 VAL N N 123.683 0.011 1 821 574 212 LYS H H 9.146 0.000 1 822 574 212 LYS C C 174.269 0.004 1 823 574 212 LYS CA C 56.313 0.000 1 824 574 212 LYS CB C 31.983 0.004 1 825 574 212 LYS N N 129.650 0.023 1 826 575 213 VAL H H 8.072 0.005 1 827 575 213 VAL C C 175.635 0.000 1 828 575 213 VAL CA C 61.440 0.001 1 829 575 213 VAL N N 128.090 0.014 1 830 576 214 ILE H H 7.755 0.004 1 831 576 214 ILE C C 174.342 0.033 1 832 576 214 ILE CA C 59.216 0.000 1 833 576 214 ILE CB C 36.183 0.002 1 834 576 214 ILE N N 130.335 0.042 1 835 577 215 ASP H H 8.333 0.000 1 836 577 215 ASP C C 175.650 0.000 1 837 577 215 ASP CA C 52.776 0.002 1 838 577 215 ASP N N 126.726 0.016 1 839 585 223 LYS H H 8.202 0.017 1 840 585 223 LYS C C 174.544 0.027 1 841 585 223 LYS CA C 54.876 0.000 1 842 585 223 LYS N N 122.014 0.088 1 843 586 224 THR H H 8.199 0.031 1 844 586 224 THR C C 174.793 0.022 1 845 586 224 THR CA C 59.766 0.000 1 846 586 224 THR CB C 71.880 0.001 1 847 586 224 THR N N 114.975 0.025 1 848 587 225 PHE H H 8.579 0.010 1 849 587 225 PHE C C 170.011 0.036 1 850 587 225 PHE CA C 55.719 0.002 1 851 587 225 PHE N N 122.527 0.011 1 852 588 226 PHE H H 9.005 0.022 1 853 588 226 PHE C C 175.063 0.000 1 854 588 226 PHE CA C 54.774 0.000 1 855 588 226 PHE CB C 42.276 0.002 1 856 588 226 PHE N N 114.807 0.019 1 857 589 227 LEU H H 8.695 0.006 1 858 589 227 LEU C C 174.380 0.065 1 859 589 227 LEU CA C 53.317 0.000 1 860 589 227 LEU CB C 45.734 0.001 1 861 589 227 LEU N N 122.030 0.043 1 862 590 228 GLU H H 9.036 0.012 1 863 590 228 GLU C C 176.872 0.003 1 864 590 228 GLU CA C 54.461 0.000 1 865 590 228 GLU CB C 34.316 0.002 1 866 590 228 GLU N N 123.791 0.047 1 867 591 229 ILE H H 8.258 0.030 1 868 591 229 ILE C C 175.050 0.019 1 869 591 229 ILE CA C 59.056 0.000 1 870 591 229 ILE CB C 39.100 0.002 1 871 591 229 ILE N N 119.121 0.050 1 872 592 230 GLY H H 8.094 0.002 1 873 592 230 GLY C C 171.511 0.076 1 874 592 230 GLY CA C 41.975 0.002 1 875 592 230 GLY N N 108.969 0.012 1 876 593 231 GLU H H 7.645 0.000 1 877 593 231 GLU C C 174.589 0.000 1 878 593 231 GLU CA C 54.306 0.002 1 879 593 231 GLU N N 115.847 0.016 1 880 594 232 PRO C C 176.010 0.000 1 881 594 232 PRO CA C 60.802 0.000 1 882 594 232 PRO CB C 32.302 0.000 1 883 595 233 ARG H H 8.591 0.008 1 884 595 233 ARG C C 174.433 0.008 1 885 595 233 ARG CA C 53.736 0.000 1 886 595 233 ARG CB C 31.993 0.003 1 887 595 233 ARG N N 117.580 0.027 1 888 596 234 LEU H H 8.599 0.008 1 889 596 234 LEU C C 177.092 0.013 1 890 596 234 LEU CA C 54.410 0.001 1 891 596 234 LEU N N 125.518 0.013 1 892 597 235 VAL H H 8.398 0.007 1 893 597 235 VAL C C 175.796 0.025 1 894 597 235 VAL CA C 62.373 0.000 1 895 597 235 VAL CB C 31.640 0.005 1 896 597 235 VAL N N 125.882 0.067 1 897 598 236 GLU H H 8.342 0.024 1 898 598 236 GLU C C 176.192 0.014 1 899 598 236 GLU CA C 55.804 0.002 1 900 598 236 GLU N N 125.648 0.036 1 901 599 237 MET H H 8.400 0.000 1 902 599 237 MET CA C 55.161 0.009 1 903 599 237 MET N N 122.684 0.052 1 904 607 245 THR C C 173.927 0.000 1 905 607 245 THR CA C 61.246 0.000 1 906 607 245 THR CB C 69.523 0.000 1 907 608 246 ILE H H 8.091 0.010 1 908 608 246 ILE C C 176.179 0.043 1 909 608 246 ILE CA C 60.745 0.000 1 910 608 246 ILE CB C 37.683 0.002 1 911 608 246 ILE N N 123.961 0.018 1 912 609 247 THR H H 8.009 0.005 1 913 609 247 THR C C 174.316 0.023 1 914 609 247 THR CA C 61.230 0.000 1 915 609 247 THR CB C 69.310 0.001 1 916 609 247 THR N N 118.478 0.014 1 917 610 248 GLU H H 8.209 0.002 1 918 610 248 GLU C C 176.034 0.000 1 919 610 248 GLU CA C 56.101 0.001 1 920 610 248 GLU N N 123.387 0.022 1 921 611 249 GLU H H 8.136 0.000 1 922 611 249 GLU C C 175.938 0.001 1 923 611 249 GLU N N 121.529 0.010 1 924 617 255 PRO C C 176.919 0.000 1 925 617 255 PRO CA C 62.555 0.000 1 926 617 255 PRO CB C 31.104 0.000 1 927 618 256 LEU H H 8.225 0.004 1 928 618 256 LEU C C 177.932 0.010 1 929 618 256 LEU CA C 54.876 0.000 1 930 618 256 LEU CB C 41.348 0.002 1 931 618 256 LEU N N 122.681 0.009 1 932 619 257 THR H H 8.095 0.000 1 933 619 257 THR C C 174.840 0.000 1 934 619 257 THR CA C 61.120 0.006 1 935 619 257 THR N N 114.284 0.039 1 936 627 265 ARG CA C 57.543 0.000 1 937 628 266 ILE H H 7.867 0.000 1 938 628 266 ILE C C 177.535 0.007 1 939 628 266 ILE CA C 62.460 0.000 1 940 628 266 ILE CB C 37.195 0.002 1 941 628 266 ILE N N 120.401 0.047 1 942 629 267 ALA H H 7.852 0.002 1 943 629 267 ALA C C 178.929 0.000 1 944 629 267 ALA CA C 53.196 0.006 1 945 629 267 ALA N N 124.725 0.049 1 946 630 268 GLU H H 7.899 0.024 1 947 630 268 GLU C C 177.415 0.014 1 948 630 268 GLU CA C 56.889 0.001 1 949 630 268 GLU N N 118.371 0.015 1 950 631 269 MET H H 7.815 0.013 1 951 631 269 MET C C 176.852 0.014 1 952 631 269 MET CA C 56.117 0.000 1 953 631 269 MET CB C 31.945 0.005 1 954 631 269 MET N N 119.583 0.056 1 955 632 270 GLY H H 8.040 0.013 1 956 632 270 GLY C C 173.227 0.010 1 957 632 270 GLY CA C 44.946 0.002 1 958 632 270 GLY N N 109.310 0.032 1 959 633 271 ARG H H 7.260 0.000 1 960 633 271 ARG C C 172.875 0.000 1 961 633 271 ARG CA C 53.808 0.002 1 962 633 271 ARG N N 121.310 0.014 1 963 634 272 PRO C C 175.984 0.000 1 964 634 272 PRO CA C 61.779 0.000 1 965 634 272 PRO CB C 31.563 0.000 1 966 635 273 ILE H H 8.296 0.003 1 967 635 273 ILE C C 175.492 0.004 1 968 635 273 ILE CA C 59.181 0.000 1 969 635 273 ILE CB C 43.381 0.002 1 970 635 273 ILE N N 113.842 0.047 1 971 636 274 LEU H H 8.457 0.006 1 972 636 274 LEU C C 177.947 0.007 1 973 636 274 LEU CA C 54.058 0.000 1 974 636 274 LEU CB C 41.797 0.003 1 975 636 274 LEU N N 120.885 0.011 1 976 637 275 GLY H H 8.823 0.004 1 977 637 275 GLY C C 173.441 0.005 1 978 637 275 GLY CA C 43.496 0.003 1 979 637 275 GLY N N 109.834 0.011 1 980 638 276 GLU H H 8.191 0.005 1 981 638 276 GLU C C 176.783 0.009 1 982 638 276 GLU CA C 59.265 0.000 1 983 638 276 GLU CB C 29.593 0.002 1 984 638 276 GLU N N 121.007 0.013 1 985 639 277 HIS H H 7.983 0.008 1 986 639 277 HIS C C 174.493 0.009 1 987 639 277 HIS CA C 53.074 0.000 1 988 639 277 HIS CB C 30.360 0.003 1 989 639 277 HIS N N 115.425 0.030 1 990 640 278 THR H H 8.382 0.000 1 991 640 278 THR C C 172.763 0.000 1 992 640 278 THR CA C 60.944 0.002 1 993 640 278 THR N N 113.884 0.019 1 994 641 279 LYS C C 173.720 0.000 1 995 641 279 LYS CA C 55.068 0.000 1 996 641 279 LYS CB C 34.142 0.000 1 997 642 280 LEU H H 9.023 0.004 1 998 642 280 LEU C C 174.437 0.008 1 999 642 280 LEU CA C 52.857 0.000 1 1000 642 280 LEU CB C 43.073 0.002 1 1001 642 280 LEU N N 130.913 0.021 1 1002 643 281 GLU H H 8.093 0.012 1 1003 643 281 GLU C C 172.572 0.004 1 1004 643 281 GLU CA C 54.803 0.000 1 1005 643 281 GLU CB C 30.037 0.002 1 1006 643 281 GLU N N 129.705 0.006 1 1007 644 282 VAL H H 8.451 0.006 1 1008 644 282 VAL C C 173.650 0.016 1 1009 644 282 VAL CA C 60.307 0.002 1 1010 644 282 VAL N N 128.538 0.011 1 1011 645 283 ILE H H 7.994 0.007 1 1012 645 283 ILE C C 174.971 0.000 1 1013 645 283 ILE CA C 60.076 0.000 1 1014 645 283 ILE CB C 37.775 0.002 1 1015 645 283 ILE N N 126.509 0.009 1 1016 646 284 ILE H H 8.913 0.008 1 1017 646 284 ILE C C 176.012 0.000 1 1018 646 284 ILE CA C 60.273 0.000 1 1019 646 284 ILE CB C 37.577 0.002 1 1020 646 284 ILE N N 128.003 0.015 1 1021 647 285 GLU H H 8.827 0.012 1 1022 647 285 GLU C C 175.635 0.003 1 1023 647 285 GLU CA C 53.923 0.000 1 1024 647 285 GLU CB C 31.677 0.001 1 1025 647 285 GLU N N 126.306 0.021 1 1026 648 286 GLU H H 8.313 0.000 1 1027 648 286 GLU C C 176.273 0.003 1 1028 648 286 GLU CA C 55.984 0.000 1 1029 648 286 GLU CB C 29.018 0.001 1 1030 648 286 GLU N N 120.822 0.015 1 1031 649 287 SER H H 8.831 0.000 1 1032 649 287 SER C C 174.784 0.000 1 1033 649 287 SER CA C 57.771 0.005 1 1034 649 287 SER N N 117.769 0.019 1 1035 655 293 THR C C 174.331 0.000 1 1036 655 293 THR CA C 61.131 0.000 1 1037 655 293 THR CB C 69.394 0.000 1 1038 656 294 VAL H H 7.943 0.007 1 1039 656 294 VAL C C 174.962 0.021 1 1040 656 294 VAL CA C 61.514 0.000 1 1041 656 294 VAL CB C 31.946 0.004 1 1042 656 294 VAL N N 121.538 0.020 1 1043 657 295 ASP H H 7.755 0.000 1 1044 657 295 ASP C C 180.734 0.000 1 1045 657 295 ASP CA C 55.512 0.002 1 1046 657 295 ASP N N 129.258 0.010 1 stop_ save_