data_17518 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Strucuture of CBM25-1 of beta/alpha-amylase from Paenibacillus polymyxa ; _BMRB_accession_number 17518 _BMRB_flat_file_name bmr17518.str _Entry_type original _Submission_date 2011-03-09 _Accession_date 2011-03-09 _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 Horibe Ippei . . 2 Takahashi Ryosuke . . 3 Yoshida Takuya . . 4 Ohkubo Tadayasu . . 5 Sumitani Jun-ichi . . 6 Nishimura Shigenori . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 515 "13C chemical shifts" 420 "15N chemical shifts" 112 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-07 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 17519 'CBM25-2 of beta/alpha-amylase' stop_ _Original_release_date 2011-04-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; A functional and structural analysis of tundem family 25 carbohydrate-binding modules from Paenibacillus polymyxa beta/alpha-amylase ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Takahashi Ryosuke . . 2 Horibe Ippei . . 3 Fukada Harumi . . 4 Yoshida Takuya . . 5 Ohkubo Tadayasu . . 6 Inui Takashi . . 7 Nishimura Shigenori . . 8 Sumitani Jun-ichi . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Starch Binding Domain 1 of beta/alpha-amylase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CBM25-1 of beta/alpha-amylase' $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 10745.604 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 104 _Mol_residue_sequence ; GGTGNKVTIYYKKGFNSPYI HYRPAGGSWTAAPGVKMQDA EISGYAKITVDIGSASQLEA AFNDGNNNWDSNNTKNYSFS TGTSTYTPGNSGNAGTITSG APAG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 420 GLY 2 421 GLY 3 422 THR 4 423 GLY 5 424 ASN 6 425 LYS 7 426 VAL 8 427 THR 9 428 ILE 10 429 TYR 11 430 TYR 12 431 LYS 13 432 LYS 14 433 GLY 15 434 PHE 16 435 ASN 17 436 SER 18 437 PRO 19 438 TYR 20 439 ILE 21 440 HIS 22 441 TYR 23 442 ARG 24 443 PRO 25 444 ALA 26 445 GLY 27 446 GLY 28 447 SER 29 448 TRP 30 449 THR 31 450 ALA 32 451 ALA 33 452 PRO 34 453 GLY 35 454 VAL 36 455 LYS 37 456 MET 38 457 GLN 39 458 ASP 40 459 ALA 41 460 GLU 42 461 ILE 43 462 SER 44 463 GLY 45 464 TYR 46 465 ALA 47 466 LYS 48 467 ILE 49 468 THR 50 469 VAL 51 470 ASP 52 471 ILE 53 472 GLY 54 473 SER 55 474 ALA 56 475 SER 57 476 GLN 58 477 LEU 59 478 GLU 60 479 ALA 61 480 ALA 62 481 PHE 63 482 ASN 64 483 ASP 65 484 GLY 66 485 ASN 67 486 ASN 68 487 ASN 69 488 TRP 70 489 ASP 71 490 SER 72 491 ASN 73 492 ASN 74 493 THR 75 494 LYS 76 495 ASN 77 496 TYR 78 497 SER 79 498 PHE 80 499 SER 81 500 THR 82 501 GLY 83 502 THR 84 503 SER 85 504 THR 86 505 TYR 87 506 THR 88 507 PRO 89 508 GLY 90 509 ASN 91 510 SER 92 511 GLY 93 512 ASN 94 513 ALA 95 514 GLY 96 515 THR 97 516 ILE 98 517 THR 99 518 SER 100 519 GLY 101 520 ALA 102 521 PRO 103 522 ALA 104 523 GLY 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 'Bacillus polymyxa' 1406 Bacteria . Bacillus polymyxa 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 'recombinant technology' 'Escherichia coli' Escherichia coli . pET16b 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 'sodium acetate' 0.5-1.2 mM '[U-100% 15N]' 'sodium acetate' 0.5-1.2 mM '[U-99% 13C; U-99% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium acetate' 0.6 mM '[U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Braun and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_DYANA _Saveframe_category software _Name DYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Braun and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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' 20 . mM pH 5.5 . pH pressure 1 . atm temperature 303 . 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 TSP C 13 'methyl protons' ppm 0.0 internal indirect . . . 0.101329118 TSP H 1 'methyl protons' ppm 0.0 internal direct . . . 1 TSP N 15 'methyl protons' ppm 0.0 internal indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HCCH-TOCSY' '2D 1H-13C HSQC aromatic' '2D 1H-13C HSQC aliphatic' '3D 1H-15N TOCSY' 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 'CBM25-1 of beta/alpha-amylase' _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 1 420 1 GLY HA2 H 3.832 0.002 2 2 420 1 GLY C C 170.498 0 1 3 420 1 GLY CA C 43.252 0 1 4 421 2 GLY HA2 H 4.017 0 2 5 421 2 GLY C C 174.167 0.017 1 6 421 2 GLY CA C 45.259 0.1 1 7 422 3 THR H H 8.099 0.01 1 8 422 3 THR HA H 4.348 0.006 1 9 422 3 THR HB H 4.19 0.005 1 10 422 3 THR HG2 H 1.109 0.003 1 11 422 3 THR C C 174.773 0 1 12 422 3 THR CA C 61.357 0.038 1 13 422 3 THR CB C 69.791 0.046 1 14 422 3 THR CG2 C 21.453 0.038 1 15 422 3 THR N N 113.38 0.026 1 16 423 4 GLY H H 8.77 0.01 1 17 423 4 GLY HA2 H 3.965 0.007 2 18 423 4 GLY C C 173.909 0 1 19 423 4 GLY CA C 45.058 0.021 1 20 423 4 GLY N N 113.124 0.038 1 21 424 5 ASN H H 8.988 0.004 1 22 424 5 ASN HA H 4.574 0.011 1 23 424 5 ASN HB2 H 2.801 0.006 1 24 424 5 ASN HB3 H 2.561 0.003 1 25 424 5 ASN HD21 H 7.53 0.004 1 26 424 5 ASN HD22 H 6.746 0.002 1 27 424 5 ASN C C 174.45 0 1 28 424 5 ASN CA C 53.237 0.031 1 29 424 5 ASN CB C 38.52 0.029 1 30 424 5 ASN CG C 176.771 0.026 1 31 424 5 ASN N N 121.226 0.026 1 32 424 5 ASN ND2 N 113.818 0.152 1 33 425 6 LYS H H 8.354 0.009 1 34 425 6 LYS HA H 5.129 0.006 1 35 425 6 LYS HB2 H 1.66 0.009 1 36 425 6 LYS HB3 H 1.365 0.007 1 37 425 6 LYS HG2 H 1.332 0.003 1 38 425 6 LYS HG3 H 1.246 0.003 1 39 425 6 LYS HD2 H 1.424 0.004 1 40 425 6 LYS HD3 H 1.333 0.003 1 41 425 6 LYS HE2 H 2.855 0.003 2 42 425 6 LYS C C 176.281 0 1 43 425 6 LYS CA C 54.394 0.024 1 44 425 6 LYS CB C 35.448 0.021 1 45 425 6 LYS CG C 25.114 0.027 1 46 425 6 LYS CD C 28.821 0.029 1 47 425 6 LYS CE C 42.281 0.007 1 48 425 6 LYS N N 119.587 0.026 1 49 426 7 VAL H H 8.774 0.003 1 50 426 7 VAL HA H 4.462 0.007 1 51 426 7 VAL HB H 1.628 0.006 1 52 426 7 VAL HG1 H 0.666 0.003 1 53 426 7 VAL HG2 H 0.618 0.006 1 54 426 7 VAL C C 174.564 0 1 55 426 7 VAL CA C 61.369 0.046 1 56 426 7 VAL CB C 34.432 0.043 1 57 426 7 VAL CG1 C 21.181 0.039 1 58 426 7 VAL CG2 C 21.625 0.031 1 59 426 7 VAL N N 124.203 0.026 1 60 427 8 THR H H 8.851 0.002 1 61 427 8 THR HA H 5.326 0.005 1 62 427 8 THR HB H 4.068 0.002 1 63 427 8 THR HG2 H 0.963 0.005 1 64 427 8 THR C C 173.108 0 1 65 427 8 THR CA C 61.752 0.121 1 66 427 8 THR CB C 69.86 0.123 1 67 427 8 THR CG2 C 21.643 0.022 1 68 427 8 THR N N 125.363 0.023 1 69 428 9 ILE H H 8.628 0.004 1 70 428 9 ILE HA H 4.656 0.007 1 71 428 9 ILE HB H 1.139 0.008 1 72 428 9 ILE HG12 H 0.959 0.005 1 73 428 9 ILE HG13 H -0.015 0.006 1 74 428 9 ILE HG2 H 0.516 0.006 1 75 428 9 ILE HD1 H -0.391 0.006 1 76 428 9 ILE C C 175.404 0 1 77 428 9 ILE CA C 59.88 0.092 1 78 428 9 ILE CB C 43.191 0.075 1 79 428 9 ILE CG1 C 27.777 0.031 1 80 428 9 ILE CG2 C 17.301 0.038 1 81 428 9 ILE CD1 C 14.198 0.027 1 82 428 9 ILE N N 127.015 0.03 1 83 429 10 TYR H H 9.069 0.003 1 84 429 10 TYR HA H 5.169 0.006 1 85 429 10 TYR HB2 H 3.247 0.007 1 86 429 10 TYR HB3 H 2.523 0.007 1 87 429 10 TYR HD1 H 6.774 0.094 2 88 429 10 TYR HE1 H 6.627 0.001 2 89 429 10 TYR C C 174.161 0 1 90 429 10 TYR CA C 57.251 0.054 1 91 429 10 TYR CB C 40.383 0.046 1 92 429 10 TYR CD1 C 132.417 0.033 3 93 430 11 TYR H H 9.5 0.003 1 94 430 11 TYR HA H 4.99 0.006 1 95 430 11 TYR HB2 H 2.652 0.005 1 96 430 11 TYR HB3 H 2.227 0.007 1 97 430 11 TYR HD2 H 6.129 0.007 2 98 430 11 TYR HE2 H 6.427 0.004 2 99 430 11 TYR C C 173.359 0 1 100 430 11 TYR CA C 56.63 0.069 1 101 430 11 TYR CB C 42.942 0.048 1 102 430 11 TYR CG C 126.09 0 1 103 430 11 TYR CD2 C 132.925 0.021 3 104 430 11 TYR CE2 C 116.15 0.028 3 105 430 11 TYR N N 125.905 0.013 1 106 431 12 LYS H H 8.41 0.003 1 107 431 12 LYS HA H 3.362 0.005 1 108 431 12 LYS HB2 H 1.623 0.006 . 109 431 12 LYS HB3 H 1.275 0.012 . 110 431 12 LYS HG2 H 0.855 0.005 . 111 431 12 LYS HG3 H 0.319 0.006 . 112 431 12 LYS HD2 H 1.249 0.007 . 113 431 12 LYS HE2 H 2.724 0.007 . 114 431 12 LYS C C 172.929 0 1 115 431 12 LYS CA C 55.867 0.05 1 116 431 12 LYS CB C 33.171 0.067 1 117 431 12 LYS CG C 25.381 0.019 1 118 431 12 LYS CD C 29.103 0.022 1 119 431 12 LYS CE C 42.376 0.002 1 120 431 12 LYS N N 131.688 0.015 1 121 432 13 LYS HA H 3.872 0.005 1 122 432 13 LYS HB2 H 1.818 0.004 1 123 432 13 LYS HB3 H 1.508 0.004 1 124 432 13 LYS HG2 H 1.632 0.006 1 125 432 13 LYS HG3 H 1.276 0.005 1 126 432 13 LYS HD2 H 1.818 0.004 1 127 432 13 LYS HD3 H 1.508 0.004 1 128 432 13 LYS HE2 H 2.74 0.006 1 129 432 13 LYS HE3 H 2.642 0.004 1 130 432 13 LYS C C 180.107 0 1 131 432 13 LYS CA C 52.508 0.052 1 132 432 13 LYS CB C 31.654 0.041 1 133 432 13 LYS CG C 26.255 0.032 1 134 432 13 LYS CD C 30.764 0.022 1 135 432 13 LYS CE C 42.79 0.02 1 136 432 13 LYS N N 125.124 0.018 1 137 433 14 GLY H H 7.585 0.009 1 138 433 14 GLY HA2 H 4.398 0.005 . 139 433 14 GLY HA3 H 3.713 0.003 . 140 433 14 GLY C C 174.18 0 1 141 433 14 GLY CA C 46.342 0.052 1 142 433 14 GLY N N 112.761 0.025 1 143 434 15 PHE H H 8.454 0.004 1 144 434 15 PHE HA H 4.691 0.001 1 145 434 15 PHE HB2 H 3.237 0.005 1 146 434 15 PHE HB3 H 2.425 0.009 1 147 434 15 PHE HD1 H 7.142 0.006 2 148 434 15 PHE C C 175.899 0 1 149 434 15 PHE CA C 57.157 0.014 1 150 434 15 PHE CB C 38.472 0.042 1 151 434 15 PHE CD1 C 130.754 0.097 . 152 434 15 PHE N N 121.529 0.046 1 153 435 16 ASN H H 8.513 0.004 1 154 435 16 ASN HA H 4.399 0.003 1 155 435 16 ASN HB2 H 2.802 0.001 . 156 435 16 ASN HB3 H 2.76 0.001 . 157 435 16 ASN HD21 H 7.678 0.005 . 158 435 16 ASN HD22 H 7.031 0.034 . 159 435 16 ASN C C 176.259 0 1 160 435 16 ASN CA C 56.521 0.054 1 161 435 16 ASN CB C 39.366 0.033 1 162 435 16 ASN CG C 176.683 0.019 1 163 435 16 ASN N N 117.583 0.02 1 164 435 16 ASN ND2 N 114.037 0.237 1 165 436 17 SER H H 8.315 0.01 1 166 436 17 SER HA H 4.798 0.004 1 167 436 17 SER HB2 H 3.717 0.002 2 168 436 17 SER C C 171.151 0 1 169 436 17 SER CA C 53.721 0.012 1 170 436 17 SER CB C 63.834 0.029 1 171 436 17 SER N N 112.889 0.046 1 172 437 18 PRO HA H 4.562 0.004 1 173 437 18 PRO HB2 H 1.654 0.005 1 174 437 18 PRO HB3 H 1.266 0.005 1 175 437 18 PRO HG2 H 1.754 0.017 1 176 437 18 PRO HG3 H 1.677 0.004 1 177 437 18 PRO HD2 H 3.56 0.005 1 178 437 18 PRO HD3 H 3.502 0.006 1 179 437 18 PRO C C 175.812 0 1 180 437 18 PRO CA C 62.617 0.044 1 181 437 18 PRO CB C 32.774 0.018 1 182 437 18 PRO CG C 28.079 0.035 1 183 437 18 PRO CD C 49.061 0.011 1 184 438 19 TYR H H 9.072 0.003 1 185 438 19 TYR HA H 4.83 0.004 1 186 438 19 TYR HB2 H 2.539 0.007 1 187 438 19 TYR HB3 H 2.295 0.01 1 188 438 19 TYR HD1 H 6.629 0.013 2 189 438 19 TYR HE1 H 6.53 0.008 2 190 438 19 TYR C C 174.732 0 1 191 438 19 TYR CA C 56.729 0.024 1 192 438 19 TYR CB C 40.758 0.028 1 193 438 19 TYR CD1 C 132.119 0.009 1 194 438 19 TYR N N 122.06 0.029 1 195 439 20 ILE H H 9.164 0.004 1 196 439 20 ILE HA H 4.988 0.007 1 197 439 20 ILE HB H 1.956 0.004 1 198 439 20 ILE HG12 H 0.959 0.008 1 199 439 20 ILE HG13 H 1.102 0.012 1 200 439 20 ILE HG2 H 1.095 0.004 1 201 439 20 ILE HD1 H 0.364 0.014 1 202 439 20 ILE C C 171.341 0 1 203 439 20 ILE CA C 58.573 0.026 1 204 439 20 ILE CB C 41.658 0.04 1 205 439 20 ILE CG1 C 29.049 0.031 1 206 439 20 ILE CG2 C 15.629 0.033 1 207 439 20 ILE CD1 C 14.101 0.029 1 208 439 20 ILE N N 118.018 0.027 1 209 440 21 HIS H H 8.843 0.002 1 210 440 21 HIS HA H 5.375 0.002 1 211 440 21 HIS HB2 H 3.192 0.01 1 212 440 21 HIS HB3 H 2.718 0.012 1 213 440 21 HIS HD1 H 6.354 0.006 1 214 440 21 HIS HE1 H 7.816 0.003 1 215 440 21 HIS C C 174.947 0 1 216 440 21 HIS CA C 53.801 0.04 1 217 440 21 HIS CB C 35.001 0.034 1 218 440 21 HIS CG C 139.557 0 1 219 440 21 HIS CD2 C 117.108 0.041 1 220 440 21 HIS CE1 C 139.675 0.024 1 221 440 21 HIS N N 133.346 0.021 1 222 441 22 TYR H H 8.231 0.003 1 223 441 22 TYR HA H 6.057 0.004 1 224 441 22 TYR HB2 H 2.878 0.007 1 225 441 22 TYR HB3 H 2.565 0.006 1 226 441 22 TYR HD1 H 6.593 0.008 2 227 441 22 TYR C C 173.567 0 1 228 441 22 TYR CA C 56.693 0.032 1 229 441 22 TYR CB C 42.796 0.044 1 230 441 22 TYR CG C 128.19 0 1 231 441 22 TYR CD1 C 132.169 0.033 3 232 441 22 TYR N N 121.863 0.059 1 233 442 23 ARG H H 8.456 0.01 1 234 442 23 ARG HA H 4.631 0.005 1 235 442 23 ARG HB2 H 0.214 0.032 . 236 442 23 ARG HB3 H 0.044 0.006 . 237 442 23 ARG HG2 H 0.523 0.007 . 238 442 23 ARG HG3 H -0.079 0.006 . 239 442 23 ARG HD2 H 2.325 0.003 . 240 442 23 ARG HD3 H 1.346 0.009 . 241 442 23 ARG HE H 6.353 0.005 1 242 442 23 ARG CA C 52.36 0.012 1 243 442 23 ARG CB C 32.314 0.032 1 244 442 23 ARG CG C 23.713 0.031 1 245 442 23 ARG CD C 43.635 0.031 1 246 442 23 ARG N N 116.788 0.025 1 247 442 23 ARG NE N 84.945 0.01 1 248 443 24 PRO HA H 4.507 0.005 1 249 443 24 PRO HB2 H 2.095 0.006 1 250 443 24 PRO HB3 H 1.81 0.005 1 251 443 24 PRO HG2 H 2.146 0.005 1 252 443 24 PRO HG3 H 1.95 0.005 1 253 443 24 PRO HD2 H 3.779 0.003 1 254 443 24 PRO HD3 H 3.635 0.005 1 255 443 24 PRO C C 176.258 0 1 256 443 24 PRO CA C 62.244 0.062 1 257 443 24 PRO CB C 32.197 0.057 1 258 443 24 PRO CG C 28.164 0.03 1 259 443 24 PRO CD C 51.263 0.02 1 260 444 25 ALA H H 8.23 0.003 1 261 444 25 ALA HA H 3.958 0.004 1 262 444 25 ALA HB H 1.312 0.004 1 263 444 25 ALA C C 179.221 0 1 264 444 25 ALA CA C 54.18 0.036 1 265 444 25 ALA CB C 18.42 0.044 1 266 444 25 ALA N N 125.666 0.019 1 267 445 26 GLY H H 8.591 0.015 1 268 445 26 GLY HA2 H 4.03 0.001 1 269 445 26 GLY HA3 H 3.631 0.001 1 270 445 26 GLY C C 174.734 0 1 271 445 26 GLY CA C 45.662 0.01 1 272 445 26 GLY N N 112.217 0.074 1 273 446 27 GLY H H 8.38 0.005 1 274 446 27 GLY HA2 H 4.531 0.002 1 275 446 27 GLY HA3 H 3.374 0.005 1 276 446 27 GLY C C 173.379 0 1 277 446 27 GLY CA C 44.117 0.017 1 278 446 27 GLY N N 109.489 0.018 1 279 447 28 SER H H 8.585 0.008 1 280 447 28 SER HA H 4.637 0.006 1 281 447 28 SER HB2 H 3.839 0.002 1 282 447 28 SER HB3 H 3.638 0.001 1 283 447 28 SER C C 173.759 0 1 284 447 28 SER CA C 57.41 0.062 1 285 447 28 SER CB C 65.022 0.024 1 286 447 28 SER N N 117.275 0.02 1 287 448 29 TRP H H 8.346 0.009 1 288 448 29 TRP HA H 4.393 0.004 1 289 448 29 TRP HB2 H 3.277 0.005 1 290 448 29 TRP HB3 H 2.825 0.007 1 291 448 29 TRP HD1 H 7.264 0.007 1 292 448 29 TRP HE1 H 9.867 0.006 1 293 448 29 TRP HE3 H 6.095 0.004 1 294 448 29 TRP HZ2 H 7.104 0.003 1 295 448 29 TRP HZ3 H 6.693 0.003 1 296 448 29 TRP HH2 H 6.664 0.005 1 297 448 29 TRP C C 178.997 0 1 298 448 29 TRP CA C 58.166 0.035 1 299 448 29 TRP CB C 30.606 0.025 1 300 448 29 TRP CG C 111.509 0 1 301 448 29 TRP CD1 C 126.065 0.027 1 302 448 29 TRP CE2 C 137.728 0 1 303 448 29 TRP CE3 C 119.673 0.025 1 304 448 29 TRP CZ2 C 112.867 0.009 1 305 448 29 TRP CZ3 C 121.609 0 1 306 448 29 TRP CH2 C 123.276 0.013 1 307 448 29 TRP N N 123.426 0.026 1 308 448 29 TRP NE1 N 128.653 0.039 1 309 449 30 THR H H 7.888 0.003 1 310 449 30 THR HA H 3.978 0.004 1 311 449 30 THR HB H 4.275 0.002 1 312 449 30 THR HG2 H 0.687 0.004 1 313 449 30 THR C C 174.707 0 1 314 449 30 THR CA C 61.317 0.049 1 315 449 30 THR CB C 70.526 0.055 1 316 449 30 THR CG2 C 22.576 0.026 1 317 449 30 THR N N 111.168 0.049 1 318 450 31 ALA H H 8.383 0.009 1 319 450 31 ALA HA H 4.399 0.004 1 320 450 31 ALA HB H 1.349 0.003 1 321 450 31 ALA C C 178.443 0 1 322 450 31 ALA CA C 51.884 0.03 1 323 450 31 ALA CB C 18.061 0.064 1 324 450 31 ALA N N 122.982 0.044 1 325 451 32 ALA H H 8.778 0.008 1 326 451 32 ALA HA H 3.858 0.007 1 327 451 32 ALA HB H 1.018 0.003 1 328 451 32 ALA C C 175.997 0 1 329 451 32 ALA CA C 51.811 0.039 1 330 451 32 ALA CB C 16.246 0.087 1 331 451 32 ALA N N 129.78 0.031 1 332 452 33 PRO HA H 3.844 0.005 1 333 452 33 PRO HB2 H 1.917 0.005 1 334 452 33 PRO HB3 H 1.631 0.005 1 335 452 33 PRO HG2 H 1.376 0.003 1 336 452 33 PRO HG3 H 1.123 0.003 1 337 452 33 PRO HD2 H 3.482 0.003 1 338 452 33 PRO HD3 H 3.233 0.002 1 339 452 33 PRO C C 173.297 0 1 340 452 33 PRO CA C 63.732 0.029 1 341 452 33 PRO CB C 33.646 0.058 1 342 452 33 PRO CG C 23.856 0.03 1 343 452 33 PRO CD C 50.197 0.021 1 344 453 34 GLY H H 8.685 0.003 1 345 453 34 GLY HA2 H 4.99 0.006 1 346 453 34 GLY HA3 H 3.58 0.005 1 347 453 34 GLY C C 174.011 0 1 348 453 34 GLY CA C 43.995 0.03 1 349 453 34 GLY N N 112.15 0.029 1 350 454 35 VAL H H 9.287 0.004 1 351 454 35 VAL HA H 4.346 0.004 1 352 454 35 VAL HB H 2.034 0.005 1 353 454 35 VAL HG1 H 1.087 0.004 2 354 454 35 VAL HG2 H 0.984 0.007 2 355 454 35 VAL C C 174.782 0 1 356 454 35 VAL CA C 60.959 0.025 1 357 454 35 VAL CB C 34.857 0.066 1 358 454 35 VAL CG1 C 21.517 0.019 1 359 454 35 VAL CG2 C 21.731 0.008 1 360 454 35 VAL N N 123.276 0.038 1 361 455 36 LYS H H 8.443 0.008 1 362 455 36 LYS HA H 3.061 0.004 1 363 455 36 LYS HB2 H 1.388 0.004 1 364 455 36 LYS HB3 H 1.024 0.008 1 365 455 36 LYS HG2 H 0.904 0.004 1 366 455 36 LYS HG3 H 0.528 0.006 1 367 455 36 LYS HD2 H 1.354 0.003 2 368 455 36 LYS HE2 H 2.763 0.002 2 369 455 36 LYS C C 176.438 0 1 370 455 36 LYS CA C 57.223 0.043 1 371 455 36 LYS CB C 32.619 0.025 1 372 455 36 LYS CG C 25.145 0.027 1 373 455 36 LYS CD C 29.068 0.027 1 374 455 36 LYS CE C 42.132 0.016 1 375 455 36 LYS N N 128.135 0.018 1 376 456 37 MET H H 8.121 0.004 1 377 456 37 MET HA H 4.207 0.004 1 378 456 37 MET HB2 H 1.928 0.006 1 379 456 37 MET HB3 H 1.641 0.008 1 380 456 37 MET HG2 H 2.385 0.006 1 381 456 37 MET HG3 H 1.997 0.006 1 382 456 37 MET C C 175.59 0 1 383 456 37 MET CA C 56.409 0.029 1 384 456 37 MET CB C 34.978 0.025 1 385 456 37 MET CG C 34.052 0.029 1 386 456 37 MET N N 124.85 0.04 1 387 457 38 GLN H H 8.441 0.014 1 388 457 38 GLN HA H 4.393 0.004 1 389 457 38 GLN HB2 H 2.145 0.003 1 390 457 38 GLN HB3 H 1.976 0.004 1 391 457 38 GLN HG2 H 2.418 0.003 1 392 457 38 GLN HG3 H 2.346 0.005 1 393 457 38 GLN HE21 H 7.423 0.004 1 394 457 38 GLN HE22 H 6.767 0.005 1 395 457 38 GLN C C 175.737 0 1 396 457 38 GLN CA C 54.783 0.023 1 397 457 38 GLN CB C 30.307 0.019 1 398 457 38 GLN CG C 33.994 0.016 1 399 457 38 GLN CD C 180.607 0.022 1 400 457 38 GLN N N 121.555 0.083 1 401 457 38 GLN NE2 N 111.988 0.194 1 402 458 39 ASP H H 8.72 0.009 1 403 458 39 ASP HA H 4.731 0.005 1 404 458 39 ASP HB2 H 2.883 0.001 1 405 458 39 ASP HB3 H 2.55 0.002 1 406 458 39 ASP C C 176.733 0 1 407 458 39 ASP CA C 56.257 0.016 1 408 458 39 ASP CB C 40.358 0.034 1 409 458 39 ASP CG C 179.736 0.004 1 410 458 39 ASP N N 121.629 0.028 1 411 459 40 ALA H H 8.423 0.006 1 412 459 40 ALA HA H 4.292 0.004 1 413 459 40 ALA HB H 1.507 0.005 1 414 459 40 ALA C C 175.201 0 1 415 459 40 ALA CA C 50.556 0.015 1 416 459 40 ALA CB C 21.948 0.04 1 417 459 40 ALA N N 122.646 0.028 1 418 460 41 GLU H H 10.341 0.002 1 419 460 41 GLU HA H 4.307 0.002 1 420 460 41 GLU HB2 H 2.084 0.009 2 421 460 41 GLU HG2 H 2.521 0.004 1 422 460 41 GLU HG3 H 2.151 0.004 1 423 460 41 GLU C C 174.722 0 1 424 460 41 GLU CA C 57.519 0.055 1 425 460 41 GLU CB C 27.336 0.065 1 426 460 41 GLU CG C 35.265 0.019 1 427 460 41 GLU N N 120.19 0.038 1 428 461 42 ILE H H 6.466 0.003 1 429 461 42 ILE HA H 4.311 0.003 1 430 461 42 ILE HB H 1.404 0.005 1 431 461 42 ILE HG12 H 0.987 0.004 1 432 461 42 ILE HG13 H 1.261 0.006 1 433 461 42 ILE HG2 H 0.803 0.004 1 434 461 42 ILE HD1 H 0.411 0.005 1 435 461 42 ILE C C 174.959 0 1 436 461 42 ILE CA C 58.966 0.03 1 437 461 42 ILE CB C 39.745 0.031 1 438 461 42 ILE CG1 C 27.121 0.019 1 439 461 42 ILE CG2 C 17.812 0.03 1 440 461 42 ILE CD1 C 13.088 0.029 1 441 461 42 ILE N N 119.473 0.029 1 442 462 43 SER H H 8.584 0.008 1 443 462 43 SER HA H 4.297 0.004 1 444 462 43 SER HB2 H 3.843 0.002 2 445 462 43 SER C C 175.624 0 1 446 462 43 SER CA C 60.112 0.057 1 447 462 43 SER CB C 63.116 0.029 1 448 462 43 SER N N 121.292 0.049 1 449 463 44 GLY H H 8.623 0.011 1 450 463 44 GLY HA2 H 4.224 0.003 . 451 463 44 GLY HA3 H 3.658 0.003 . 452 463 44 GLY C C 173.823 0 1 453 463 44 GLY CA C 44.879 0.053 1 454 463 44 GLY N N 111.896 0.03 1 455 464 45 TYR H H 7.803 0.003 1 456 464 45 TYR HA H 5.698 0.005 1 457 464 45 TYR HB2 H 2.98 0.008 2 458 464 45 TYR HD2 H 6.81 0.009 2 459 464 45 TYR HE2 H 6.543 0.004 2 460 464 45 TYR C C 175.693 0 1 461 464 45 TYR CA C 56.612 0.028 1 462 464 45 TYR CB C 41.924 0.088 1 463 464 45 TYR CD2 C 132.413 0.017 3 464 464 45 TYR CE2 C 117.243 0.013 3 465 464 45 TYR N N 116.379 0.03 1 466 465 46 ALA H H 9.91 0.004 1 467 465 46 ALA HA H 5.337 0.007 1 468 465 46 ALA HB H 1.449 0.006 1 469 465 46 ALA C C 176.129 0 1 470 465 46 ALA CA C 50.456 0.071 1 471 465 46 ALA CB C 24.346 0.048 1 472 465 46 ALA N N 126.206 0.024 1 473 466 47 LYS H H 9.373 0.006 1 474 466 47 LYS HA H 5.672 0.007 1 475 466 47 LYS HB2 H 1.139 0.005 1 476 466 47 LYS HB3 H 1.073 0.008 1 477 466 47 LYS HG2 H 0.794 0.003 1 478 466 47 LYS HG3 H 0.528 0.005 1 479 466 47 LYS HD2 H 1.295 0.004 1 480 466 47 LYS HD3 H 1.139 0.003 1 481 466 47 LYS HE2 H 2.655 0.002 1 482 466 47 LYS HE3 H 2.468 0.002 1 483 466 47 LYS C C 173.88 0 1 484 466 47 LYS CA C 55.406 0.076 1 485 466 47 LYS CB C 37.16 0.037 1 486 466 47 LYS CG C 23.9 0.024 1 487 466 47 LYS CD C 30.559 0.033 1 488 466 47 LYS CE C 41.785 0.018 1 489 466 47 LYS N N 120.226 0.031 1 490 467 48 ILE H H 8.085 0.002 1 491 467 48 ILE HA H 4.403 0.004 1 492 467 48 ILE HB H 1.677 0.006 1 493 467 48 ILE HG12 H 0.927 0.01 1 494 467 48 ILE HG13 H 1.602 0.004 1 495 467 48 ILE HG2 H 0.627 0.005 1 496 467 48 ILE HD1 H 0.785 0.004 1 497 467 48 ILE C C 171.247 0 1 498 467 48 ILE CA C 60.382 0.038 1 499 467 48 ILE CB C 42.534 0.05 1 500 467 48 ILE CG1 C 29.551 0.016 1 501 467 48 ILE CG2 C 16.505 0.059 1 502 467 48 ILE CD1 C 15.271 0.027 1 503 467 48 ILE N N 120.505 0.043 1 504 468 49 THR H H 7.954 0.01 1 505 468 49 THR HA H 5.301 0.006 1 506 468 49 THR HB H 3.621 0.003 1 507 468 49 THR HG2 H 0.925 0.003 1 508 468 49 THR C C 173.694 0 1 509 468 49 THR CA C 61.871 0.072 1 510 468 49 THR CB C 70.649 0.049 1 511 468 49 THR CG2 C 21.634 0.035 1 512 468 49 THR N N 122.247 0.019 1 513 469 50 VAL H H 9.242 0.004 1 514 469 50 VAL HA H 4.111 0.006 1 515 469 50 VAL HB H 1.436 0.007 1 516 469 50 VAL HG1 H 0.382 0.006 1 517 469 50 VAL HG2 H 0.129 0.007 1 518 469 50 VAL C C 173.826 0 1 519 469 50 VAL CA C 60.199 0.042 1 520 469 50 VAL CB C 35.049 0.05 1 521 469 50 VAL CG1 C 21.535 0.024 1 522 469 50 VAL CG2 C 19.916 0.04 1 523 469 50 VAL N N 126.076 0.05 1 524 470 51 ASP H H 8.476 0.007 1 525 470 51 ASP HA H 4.913 0.005 1 526 470 51 ASP HB2 H 2.853 0.007 1 527 470 51 ASP HB3 H 2.219 0.005 1 528 470 51 ASP C C 177.013 0 1 529 470 51 ASP CA C 53.014 0.019 1 530 470 51 ASP CB C 41.919 0.01 1 531 470 51 ASP CG C 179.178 0.005 1 532 470 51 ASP N N 126.346 0.021 1 533 471 52 ILE H H 8.728 0.006 1 534 471 52 ILE HA H 4.538 0.004 1 535 471 52 ILE HB H 2.078 0.006 1 536 471 52 ILE HG12 H 0.538 0.007 1 537 471 52 ILE HG13 H 1.187 0.009 1 538 471 52 ILE HG2 H 0.619 0.007 1 539 471 52 ILE HD1 H 0.261 0.006 1 540 471 52 ILE C C 176.991 0 1 541 471 52 ILE CA C 59.992 0.068 1 542 471 52 ILE CB C 38.002 0.051 1 543 471 52 ILE CG1 C 25.491 0.025 1 544 471 52 ILE CG2 C 19.662 0.034 1 545 471 52 ILE CD1 C 14.807 0.027 1 546 471 52 ILE N N 118.935 0.018 1 547 472 53 GLY H H 9.078 0.004 1 548 472 53 GLY HA2 H 3.927 0.006 1 549 472 53 GLY HA3 H 3.744 0.003 1 550 472 53 GLY C C 174.971 0 1 551 472 53 GLY CA C 47.668 0.029 1 552 472 53 GLY N N 114.498 0.03 1 553 473 54 SER H H 8.808 0.007 1 554 473 54 SER HA H 4.426 0.004 1 555 473 54 SER HB2 H 3.953 0.012 1 556 473 54 SER HB3 H 3.82 0.004 1 557 473 54 SER C C 174.975 0 1 558 473 54 SER CA C 58.417 0.064 1 559 473 54 SER CB C 63.632 0.028 1 560 473 54 SER N N 120.546 0.014 1 561 474 55 ALA H H 7.738 0.003 1 562 474 55 ALA HA H 4.366 0.004 1 563 474 55 ALA HB H 1.683 0.007 1 564 474 55 ALA C C 176.116 0 1 565 474 55 ALA CA C 52.372 0.018 1 566 474 55 ALA CB C 20.315 0.005 1 567 474 55 ALA N N 125.402 0.028 1 568 475 56 SER H H 8.756 0.01 1 569 475 56 SER HA H 4.539 0.003 1 570 475 56 SER HB2 H 3.871 0.003 1 571 475 56 SER HB3 H 3.783 0.005 1 572 475 56 SER C C 173.662 0 1 573 475 56 SER CA C 58.121 0.03 1 574 475 56 SER CB C 65 0.039 1 575 475 56 SER N N 110.149 0.027 1 576 476 57 GLN H H 7.139 0.001 1 577 476 57 GLN HA H 5.058 0.014 1 578 476 57 GLN HB2 H 1.98 0.006 1 579 476 57 GLN HB3 H 1.794 0.007 1 580 476 57 GLN HG2 H 2.157 0.006 2 581 476 57 GLN HE21 H 7.274 0.004 1 582 476 57 GLN HE22 H 6.686 0.004 1 583 476 57 GLN C C 173.042 0 1 584 476 57 GLN CA C 54.224 0.021 1 585 476 57 GLN CB C 33.609 0.048 1 586 476 57 GLN CG C 33.875 0.026 1 587 476 57 GLN CD C 180.474 0.026 1 588 476 57 GLN N N 117.023 0.017 1 589 476 57 GLN NE2 N 111.335 0.154 1 590 477 58 LEU H H 9.149 0.007 1 591 477 58 LEU HA H 4.746 0.007 1 592 477 58 LEU HB2 H 1.641 0.007 1 593 477 58 LEU HB3 H 1.284 0.003 1 594 477 58 LEU HG H 1.498 0.004 1 595 477 58 LEU HD1 H 0.564 0.007 1 596 477 58 LEU HD2 H 0.299 0.01 1 597 477 58 LEU C C 173.922 0 1 598 477 58 LEU CA C 53.508 0.09 1 599 477 58 LEU CB C 47.28 0.027 1 600 477 58 LEU CG C 26.316 0.044 1 601 477 58 LEU CD1 C 26.071 0.031 1 602 477 58 LEU CD2 C 27.267 0.025 1 603 477 58 LEU N N 121.156 0.018 1 604 478 59 GLU H H 8.558 0.004 1 605 478 59 GLU HA H 5.356 0.005 1 606 478 59 GLU HB2 H 1.747 0.004 2 607 478 59 GLU HG2 H 2.169 0.005 2 608 478 59 GLU C C 175.481 0 1 609 478 59 GLU CA C 54.597 0.053 1 610 478 59 GLU CB C 32.759 0.062 1 611 478 59 GLU CG C 36.778 0.014 1 612 478 59 GLU N N 126.375 0.021 1 613 479 60 ALA H H 9.614 0.004 1 614 479 60 ALA HA H 5.792 0.003 1 615 479 60 ALA HB H 1.122 0.005 1 616 479 60 ALA C C 174.955 0 1 617 479 60 ALA CA C 51.141 0.073 1 618 479 60 ALA CB C 25.094 0.046 1 619 479 60 ALA N N 124.321 0.025 1 620 480 61 ALA H H 9.346 0.003 1 621 480 61 ALA HA H 4.794 0.004 1 622 480 61 ALA HB H 1.771 0.005 1 623 480 61 ALA C C 174.782 0 1 624 480 61 ALA CA C 51.257 0.079 1 625 480 61 ALA CB C 23.214 0.095 1 626 480 61 ALA N N 120.954 0.027 1 627 481 62 PHE H H 8.351 0.005 1 628 481 62 PHE HA H 5.884 0.008 1 629 481 62 PHE HB2 H 3.199 0.008 1 630 481 62 PHE HB3 H 3.156 0.011 1 631 481 62 PHE HD1 H 6.949 0.01 2 632 481 62 PHE HE1 H 6.311 0.002 2 633 481 62 PHE HZ H 6.664 0.002 1 634 481 62 PHE C C 175.044 0 1 635 481 62 PHE CA C 56.588 0.023 1 636 481 62 PHE CB C 43.263 0.062 1 637 481 62 PHE CD1 C 131.585 0.015 3 638 481 62 PHE CE1 C 129.418 0.017 . 639 481 62 PHE CZ C 126.504 0.007 1 640 481 62 PHE N N 117.021 0.06 1 641 482 63 ASN H H 9.077 0.003 1 642 482 63 ASN HA H 5.108 0.007 1 643 482 63 ASN HB2 H 1.076 0.001 1 644 482 63 ASN HB3 H 1.033 0.005 1 645 482 63 ASN HD21 H 7.891 0.002 1 646 482 63 ASN HD22 H 3.958 0.003 1 647 482 63 ASN C C 172.088 0 1 648 482 63 ASN CA C 53.71 0.016 1 649 482 63 ASN CB C 41.348 0.041 1 650 482 63 ASN CG C 176.411 0 1 651 482 63 ASN N N 116.362 0.057 1 652 482 63 ASN ND2 N 115.974 0.028 1 653 483 64 ASP H H 7.482 0.006 1 654 483 64 ASP HA H 4.184 0.004 1 655 483 64 ASP HB2 H 2.819 0.006 1 656 483 64 ASP HB3 H 1.107 0.009 1 657 483 64 ASP C C 177.271 0 1 658 483 64 ASP CA C 52.301 0.022 1 659 483 64 ASP CB C 40.887 0.03 1 660 483 64 ASP CG C 181.177 0.518 1 661 483 64 ASP N N 118.002 0.021 1 662 484 65 GLY H H 8.696 0.003 1 663 484 65 GLY HA2 H 3.551 0.002 1 664 484 65 GLY HA3 H 2.416 0.004 1 665 484 65 GLY C C 173.156 0 1 666 484 65 GLY CA C 45.615 0.002 1 667 484 65 GLY N N 110.602 0.048 1 668 485 66 ASN H H 8.371 0.003 1 669 485 66 ASN HA H 4.704 0.001 1 670 485 66 ASN HB2 H 2.701 0.006 1 671 485 66 ASN HB3 H 2.251 0.003 1 672 485 66 ASN HD21 H 7.186 0.004 1 673 485 66 ASN HD22 H 6.675 0.003 1 674 485 66 ASN C C 174.442 0 1 675 485 66 ASN CA C 52.311 0.09 1 676 485 66 ASN CB C 39.491 0.031 1 677 485 66 ASN CG C 177.833 0.02 1 678 485 66 ASN N N 120.867 0.032 1 679 485 66 ASN ND2 N 112.696 0.16 1 680 486 67 ASN H H 8.7 0.004 1 681 486 67 ASN HA H 4.178 0.002 1 682 486 67 ASN HB2 H 3.081 0.006 1 683 486 67 ASN HB3 H 2.686 0.005 1 684 486 67 ASN HD21 H 7.521 0.013 1 685 486 67 ASN HD22 H 6.822 0.002 1 686 486 67 ASN C C 173.845 0 1 687 486 67 ASN CA C 54.486 0.014 1 688 486 67 ASN CB C 38.267 0.014 1 689 486 67 ASN CG C 178.701 0.017 1 690 486 67 ASN N N 113.518 0.028 1 691 486 67 ASN ND2 N 113.583 0.177 1 692 487 68 ASN H H 7.975 0.004 1 693 487 68 ASN HA H 5.058 0.005 1 694 487 68 ASN HB2 H 2.473 0.005 1 695 487 68 ASN HB3 H 2.382 0.007 1 696 487 68 ASN HD21 H 8.714 0.004 1 697 487 68 ASN HD22 H 6.819 0.003 1 698 487 68 ASN C C 173.449 0 1 699 487 68 ASN CA C 53.268 0.012 1 700 487 68 ASN CB C 38.813 0.03 1 701 487 68 ASN CG C 177.518 0.011 1 702 487 68 ASN N N 118.464 0.015 1 703 487 68 ASN ND2 N 117.942 0.181 1 704 488 69 TRP H H 8.771 0.005 1 705 488 69 TRP HA H 4.822 0.007 1 706 488 69 TRP HB2 H 3.1 0.011 2 707 488 69 TRP HD1 H 6.999 0.015 1 708 488 69 TRP HE1 H 10.031 0.002 1 709 488 69 TRP HE3 H 7.349 0.007 1 710 488 69 TRP HZ2 H 7.044 0.007 1 711 488 69 TRP HZ3 H 6.741 0.004 1 712 488 69 TRP HH2 H 5.973 0.003 1 713 488 69 TRP C C 176.268 0 1 714 488 69 TRP CA C 57.178 0.062 1 715 488 69 TRP CB C 32.331 0.063 1 716 488 69 TRP CG C 111.526 0 1 717 488 69 TRP CD1 C 126.448 0.051 1 718 488 69 TRP CE2 C 137.803 0 1 719 488 69 TRP CE3 C 119.663 0.059 1 720 488 69 TRP CZ2 C 114.055 0.016 1 721 488 69 TRP CZ3 C 119.131 0.038 1 722 488 69 TRP CH2 C 122.586 0.03 1 723 488 69 TRP N N 120.817 0.043 1 724 488 69 TRP NE1 N 130.994 0.02 1 725 489 70 ASP H H 9.795 0.004 1 726 489 70 ASP HA H 5.196 0.004 1 727 489 70 ASP HB2 H 3.372 0.005 1 728 489 70 ASP HB3 H 3.049 0.009 1 729 489 70 ASP C C 175.441 0 1 730 489 70 ASP CA C 53.345 0.04 1 731 489 70 ASP CB C 41.968 0.041 1 732 489 70 ASP N N 122.179 0.04 1 733 490 71 SER H H 9.238 0.017 1 734 490 71 SER HA H 5.084 0.004 1 735 490 71 SER HB2 H 4.405 0.006 1 736 490 71 SER HB3 H 3.67 0.004 1 737 490 71 SER C C 175.277 0 1 738 490 71 SER CA C 56.099 0.016 1 739 490 71 SER CB C 66.55 0.023 1 740 490 71 SER N N 117.314 0.028 1 741 491 72 ASN H H 8.536 0.027 1 742 491 72 ASN HA H 4.367 0.008 1 743 491 72 ASN HB2 H 2.808 0.007 1 744 491 72 ASN HB3 H 1.133 0.025 1 745 491 72 ASN HD21 H 7.025 0.004 1 746 491 72 ASN HD22 H 6.669 0.003 1 747 491 72 ASN C C 176.857 0 1 748 491 72 ASN CA C 53.192 0.025 1 749 491 72 ASN CB C 35.574 0.028 1 750 491 72 ASN CG C 177.418 0.013 1 751 491 72 ASN N N 122.911 0.057 1 752 491 72 ASN ND2 N 107.407 0.093 1 753 492 73 ASN H H 9.086 0.002 1 754 492 73 ASN HA H 4.385 0.002 1 755 492 73 ASN HB2 H 2.979 0.005 1 756 492 73 ASN HB3 H 2.743 0.001 1 757 492 73 ASN HD21 H 7.571 0.006 1 758 492 73 ASN HD22 H 6.973 0.006 1 759 492 73 ASN C C 176.335 0 1 760 492 73 ASN CA C 54.488 0.033 1 761 492 73 ASN CB C 37.331 0.019 1 762 492 73 ASN CG C 178.417 0.02 1 763 492 73 ASN N N 116.146 0.022 1 764 492 73 ASN ND2 N 113.205 0.189 1 765 493 74 THR H H 7.782 0.006 1 766 493 74 THR HA H 3.779 0.007 1 767 493 74 THR HB H 4.316 0.001 1 768 493 74 THR HG2 H 1.001 0.002 1 769 493 74 THR C C 173.194 0 1 770 493 74 THR CA C 65.027 0.059 1 771 493 74 THR CB C 69.73 0.057 1 772 493 74 THR CG2 C 21.748 0.036 1 773 493 74 THR N N 110.42 0.053 1 774 494 75 LYS H H 7.652 0.002 1 775 494 75 LYS HA H 4.067 0.003 1 776 494 75 LYS HB2 H 1.975 0.005 1 777 494 75 LYS HB3 H 1.898 0.005 1 778 494 75 LYS HG2 H 1.485 0.01 1 779 494 75 LYS HG3 H 1.434 0.007 1 780 494 75 LYS HD2 H 1.647 0.004 2 781 494 75 LYS HE2 H 2.972 0.002 1 782 494 75 LYS HE3 H 2.934 0.003 1 783 494 75 LYS C C 177.47 0 1 784 494 75 LYS CA C 58.009 0.039 1 785 494 75 LYS CB C 32.586 0.054 1 786 494 75 LYS CG C 25.477 0 1 787 494 75 LYS CD C 28.722 0.022 1 788 494 75 LYS CE C 41.997 0 1 789 494 75 LYS N N 121.968 0.023 1 790 495 76 ASN H H 8.197 0.003 1 791 495 76 ASN HA H 3.93 0.004 1 792 495 76 ASN HB2 H 3.557 0.003 1 793 495 76 ASN HB3 H 2.804 0.007 1 794 495 76 ASN HD21 H 8.034 0.001 1 795 495 76 ASN HD22 H 6.26 0.006 1 796 495 76 ASN C C 172.085 0 1 797 495 76 ASN CA C 54.413 0.01 1 798 495 76 ASN CB C 39.048 0.04 1 799 495 76 ASN N N 108.525 0.06 1 800 495 76 ASN ND2 N 113.333 0.01 1 801 496 77 TYR H H 9.133 0.021 1 802 496 77 TYR HA H 4.793 0.004 1 803 496 77 TYR HB2 H 2.76 0.009 1 804 496 77 TYR HB3 H 2.688 0.005 1 805 496 77 TYR HD2 H 7.202 0.01 2 806 496 77 TYR HE2 H 6.889 0.008 2 807 496 77 TYR C C 175.074 0 1 808 496 77 TYR CA C 57.671 0.052 1 809 496 77 TYR CB C 41.785 0.059 1 810 496 77 TYR CD2 C 132.388 0.002 3 811 496 77 TYR CE2 C 118.052 0.021 3 812 496 77 TYR N N 118.076 0.068 1 813 497 78 SER H H 8.204 0.001 1 814 497 78 SER HA H 5.345 0.004 1 815 497 78 SER HB2 H 3.615 0 1 816 497 78 SER HB3 H 3.57 0.003 1 817 497 78 SER C C 173.13 0 1 818 497 78 SER CA C 57.191 0.035 1 819 497 78 SER CB C 64.293 0.072 1 820 497 78 SER N N 116.4 0.03 1 821 498 79 PHE H H 9.054 0.003 1 822 498 79 PHE HA H 4.81 0.004 1 823 498 79 PHE HB2 H 2.986 0.005 1 824 498 79 PHE HB3 H 2.58 0.007 1 825 498 79 PHE HD2 H 7.153 0.008 2 826 498 79 PHE HE2 H 7.094 0.002 2 827 498 79 PHE HZ H 7.092 0 1 828 498 79 PHE C C 175.275 0 1 829 498 79 PHE CA C 57.007 0.071 1 830 498 79 PHE CB C 42.989 0.033 1 831 498 79 PHE CD2 C 131.741 0.034 3 832 498 79 PHE CE2 C 130.164 0.007 3 833 498 79 PHE CZ C 127.204 0.007 1 834 498 79 PHE N N 123.023 0.036 1 835 499 80 SER H H 8.804 0.008 1 836 499 80 SER HA H 4.997 0.004 1 837 499 80 SER HB2 H 4.032 0.003 1 838 499 80 SER HB3 H 3.883 0.004 1 839 499 80 SER C C 173.356 0 1 840 499 80 SER CA C 57.357 0.06 1 841 499 80 SER CB C 65.301 0.013 1 842 499 80 SER N N 117.002 0.034 1 843 500 81 THR H H 7.559 0.003 1 844 500 81 THR HA H 3.82 0.005 1 845 500 81 THR HB H 4.046 0.004 1 846 500 81 THR HG2 H 1.164 0.006 1 847 500 81 THR C C 174.378 0 1 848 500 81 THR CA C 64.22 0.081 1 849 500 81 THR CB C 69.475 0.073 1 850 500 81 THR CG2 C 22.723 0.033 1 851 500 81 THR N N 112.529 0.043 1 852 501 82 GLY H H 8.409 0.007 1 853 501 82 GLY HA2 H 4.617 0.006 1 854 501 82 GLY HA3 H 3.807 0.002 1 855 501 82 GLY C C 174.342 0 1 856 501 82 GLY CA C 43.795 0.018 1 857 501 82 GLY N N 112.234 0.054 1 858 502 83 THR H H 8.729 0.013 1 859 502 83 THR HA H 5.487 0.006 1 860 502 83 THR HB H 3.915 0.003 1 861 502 83 THR HG2 H 1.138 0.005 1 862 502 83 THR C C 174.798 0 1 863 502 83 THR CA C 62.497 0.023 1 864 502 83 THR CB C 69.978 0.05 1 865 502 83 THR CG2 C 22.091 0.028 1 866 502 83 THR N N 120.411 0.019 1 867 503 84 SER H H 9.121 0.005 1 868 503 84 SER HA H 5.409 0.005 1 869 503 84 SER HB2 H 4.148 0.003 1 870 503 84 SER HB3 H 3.783 0.008 1 871 503 84 SER C C 171.976 0 1 872 503 84 SER CA C 58.675 0.029 1 873 503 84 SER CB C 67.607 0.028 1 874 503 84 SER N N 123.023 0.018 1 875 504 85 THR H H 9.445 0.003 1 876 504 85 THR HA H 5.241 0.01 1 877 504 85 THR HB H 3.756 0.004 1 878 504 85 THR HG2 H 1.034 0.005 1 879 504 85 THR C C 172.93 0 1 880 504 85 THR CA C 62.672 0.043 1 881 504 85 THR CB C 70.641 0.065 1 882 504 85 THR CG2 C 21.475 0.028 1 883 504 85 THR N N 118.388 0.024 1 884 505 86 TYR H H 9.858 0.003 1 885 505 86 TYR HA H 5.109 0.007 1 886 505 86 TYR HB2 H 2.852 0.008 1 887 505 86 TYR HB3 H 2.722 0.005 1 888 505 86 TYR HD1 H 6.501 0.005 2 889 505 86 TYR HE1 H 5.775 0.008 2 890 505 86 TYR C C 173.063 0 1 891 505 86 TYR CA C 57.28 0.09 1 892 505 86 TYR CB C 41.66 0.047 1 893 505 86 TYR CG C 126.865 0 1 894 505 86 TYR CD1 C 131.7 0.057 3 895 505 86 TYR CE1 C 117.402 0.023 3 896 505 86 TYR N N 129.195 0.025 1 897 506 87 THR H H 7.906 0.002 1 898 506 87 THR HA H 4.288 0.005 1 899 506 87 THR HB H 3.553 0.005 1 900 506 87 THR HG2 H 0.947 0.004 1 901 506 87 THR C C 171.472 0 1 902 506 87 THR CA C 58.917 0.043 1 903 506 87 THR CB C 70.055 0.039 1 904 506 87 THR CG2 C 20.831 0.037 1 905 506 87 THR N N 124.861 0.022 1 906 507 88 PRO HA H 4.006 0.004 1 907 507 88 PRO HB2 H 2.34 0.004 1 908 507 88 PRO HB3 H 1.675 0.006 1 909 507 88 PRO HG2 H 1.684 0.007 2 910 507 88 PRO HD2 H 3.355 0.003 1 911 507 88 PRO HD3 H 3.301 0.007 1 912 507 88 PRO C C 176.975 0.019 1 913 507 88 PRO CA C 62.998 0.048 1 914 507 88 PRO CB C 32.374 0.054 1 915 507 88 PRO CG C 27.7 0.043 1 916 507 88 PRO CD C 53.238 0.031 1 917 508 89 GLY H H 8.294 0.006 1 918 508 89 GLY HA2 H 4.045 0.003 1 919 508 89 GLY HA3 H 3.35 0.004 1 920 508 89 GLY C C 173.757 0 1 921 508 89 GLY CA C 44.078 0.005 1 922 508 89 GLY N N 108.823 0.027 1 923 509 90 ASN H H 8.434 0.011 1 924 509 90 ASN HA H 4.723 0.011 1 925 509 90 ASN HB2 H 2.709 0.002 1 926 509 90 ASN HB3 H 2.653 0 1 927 509 90 ASN HD21 H 7.53 0.007 1 928 509 90 ASN HD22 H 6.882 0.004 1 929 509 90 ASN C C 176.078 0 1 930 509 90 ASN CA C 52.906 0.026 1 931 509 90 ASN CB C 39.922 0.016 1 932 509 90 ASN CG C 176.657 0.028 1 933 509 90 ASN N N 117.85 0.038 1 934 509 90 ASN ND2 N 113.598 0.2 1 935 510 91 SER H H 8.819 0.012 1 936 510 91 SER HA H 4.133 0.004 1 937 510 91 SER HB2 H 3.934 0.002 1 938 510 91 SER HB3 H 3.787 0.002 1 939 510 91 SER C C 174.773 0 1 940 510 91 SER CA C 58.662 0.031 1 941 510 91 SER CB C 62.209 0.019 1 942 510 91 SER N N 114.973 0.023 1 943 511 92 GLY H H 8.472 0.006 1 944 511 92 GLY HA2 H 4.188 0.001 1 945 511 92 GLY HA3 H 3.709 0.001 1 946 511 92 GLY C C 174.613 0 1 947 511 92 GLY CA C 45.263 0.058 1 948 511 92 GLY N N 108.552 0.032 1 949 512 93 ASN H H 7.985 0.002 1 950 512 93 ASN HA H 4.77 0.001 1 951 512 93 ASN HB2 H 2.871 0.006 2 952 512 93 ASN HD21 H 7.375 0.003 1 953 512 93 ASN HD22 H 6.996 0.005 1 954 512 93 ASN C C 174.627 0 1 955 512 93 ASN CA C 52.833 0.051 1 956 512 93 ASN CB C 39.771 0.022 1 957 512 93 ASN CG C 177.013 0.038 1 958 512 93 ASN N N 119.035 0.062 1 959 512 93 ASN ND2 N 113.347 0.174 1 960 513 94 ALA H H 8.442 0.013 1 961 513 94 ALA HA H 4.604 0.005 1 962 513 94 ALA HB H 1.666 0.004 1 963 513 94 ALA C C 178.511 0.031 1 964 513 94 ALA CA C 52.699 0.03 1 965 513 94 ALA CB C 20.408 0.013 1 966 513 94 ALA N N 123.854 0.02 1 967 514 95 GLY H H 8.353 0.009 1 968 514 95 GLY HA2 H 4.057 0.005 1 969 514 95 GLY HA3 H 3.846 0.007 1 970 514 95 GLY C C 173.104 0 1 971 514 95 GLY CA C 44.895 0.061 1 972 514 95 GLY N N 108.88 0.02 1 973 515 96 THR H H 7.839 0.003 1 974 515 96 THR HA H 4.504 0.004 1 975 515 96 THR HB H 3.768 0.004 1 976 515 96 THR HG2 H 1.066 0.009 1 977 515 96 THR C C 173.214 0 1 978 515 96 THR CA C 60.947 0.049 1 979 515 96 THR CB C 72.111 0.03 1 980 515 96 THR CG2 C 21.869 0.021 1 981 515 96 THR N N 110.444 0.019 1 982 516 97 ILE H H 8.733 0.012 1 983 516 97 ILE HA H 4.971 0.003 1 984 516 97 ILE HB H 1.634 0.005 1 985 516 97 ILE HG12 H 0.898 0.006 1 986 516 97 ILE HG13 H 1.63 0.005 1 987 516 97 ILE HG2 H 0.925 0.006 1 988 516 97 ILE HD1 H 0.446 0.004 1 989 516 97 ILE C C 176.061 0 1 990 516 97 ILE CA C 61.045 0.036 1 991 516 97 ILE CB C 40.742 0.009 1 992 516 97 ILE CG1 C 29.843 0.016 1 993 516 97 ILE CG2 C 18.551 0.035 1 994 516 97 ILE CD1 C 14.602 0.032 1 995 516 97 ILE N N 126.77 0.038 1 996 517 98 THR H H 9.27 0.004 1 997 517 98 THR HA H 4.693 0.001 1 998 517 98 THR HB H 4.064 0.003 1 999 517 98 THR HG2 H 1.132 0.004 1 1000 517 98 THR C C 173.622 0 1 1001 517 98 THR CA C 59.692 0.027 1 1002 517 98 THR CB C 71.29 0.047 1 1003 517 98 THR CG2 C 22.321 0.03 1 1004 517 98 THR N N 121.307 0.025 1 1005 518 99 SER H H 8.667 0.008 1 1006 518 99 SER HA H 4.548 0.004 1 1007 518 99 SER HB2 H 3.881 0.002 2 1008 518 99 SER C C 175.405 0 1 1009 518 99 SER CA C 59.662 0.034 1 1010 518 99 SER CB C 63.836 0.049 1 1011 518 99 SER N N 118.544 0.036 1 1012 519 100 GLY H H 8.443 0.004 1 1013 519 100 GLY HA2 H 4.255 0.005 1 1014 519 100 GLY HA3 H 3.468 0.006 1 1015 519 100 GLY C C 171.714 0 1 1016 519 100 GLY CA C 44.073 0.021 1 1017 519 100 GLY N N 113.982 0.035 1 1018 520 101 ALA H H 7.908 0.009 1 1019 520 101 ALA HA H 3.607 0.003 1 1020 520 101 ALA HB H 0.787 0.003 1 1021 520 101 ALA CA C 49.463 0.024 1 1022 520 101 ALA CB C 18.131 0.043 1 1023 520 101 ALA N N 120.741 0.026 1 1024 521 102 PRO HA H 4.042 0.018 1 1025 521 102 PRO HB2 H 1.662 0.004 1 1026 521 102 PRO HB3 H 1.136 0.025 1 1027 521 102 PRO HG2 H 0.581 0.005 1 1028 521 102 PRO HG3 H 0.406 0.004 1 1029 521 102 PRO HD2 H 2.534 0.004 1 1030 521 102 PRO HD3 H 1.601 0.004 1 1031 521 102 PRO C C 175.467 0 1 1032 521 102 PRO CA C 62.698 0.041 1 1033 521 102 PRO CB C 31.864 0.042 1 1034 521 102 PRO CG C 26.602 0.035 1 1035 521 102 PRO CD C 48.426 0.01 1 1036 522 103 ALA H H 7.993 0.011 1 1037 522 103 ALA HA H 4.113 0.003 1 1038 522 103 ALA HB H 1.229 0.003 1 1039 522 103 ALA C C 177.009 0 1 1040 522 103 ALA CA C 51.956 0.025 1 1041 522 103 ALA CB C 19.689 0.042 1 1042 522 103 ALA N N 122.93 0.032 1 1043 523 104 GLY H H 7.587 0.007 1 1044 523 104 GLY HA2 H 3.627 0.003 2 1045 523 104 GLY C C 178.368 0 1 1046 523 104 GLY CA C 46.075 0.012 1 1047 523 104 GLY N N 113.507 0.024 1 stop_ save_