data_17519 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Strucuture of CBM25-2 of beta/alpha-amylase from Paenibacillus polymyxa ; _BMRB_accession_number 17519 _BMRB_flat_file_name bmr17519.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 Takahashi Ryosuke . . 2 Yoshida Takuya . . 3 Ohkubo Tadayasu . . 4 Sumitani Jun-ichi . . 5 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" 505 "13C chemical shifts" 398 "15N chemical shifts" 112 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-07 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 17518 'Starch Binding Domain 1 of beta/alpha-amylase' stop_ _Original_release_date 2012-08-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation_2 _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 2 of beta/alpha-amylase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Starch Binding Domain 2 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 carbohydrate_binding_module _Molecular_mass 10844.803 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 104 _Mol_residue_sequence ; GGTTNKVTVYYKKGFNSPYI HYRPAGGSWTAAPGVKMQDA EISGYAKITVDIGSASQLEA AFNDGNNNWDSNNTKNYLFS TGTSTYTPGSNGAAGTIRTG APSG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 530 GLY 2 531 GLY 3 532 THR 4 533 THR 5 534 ASN 6 535 LYS 7 536 VAL 8 537 THR 9 538 VAL 10 539 TYR 11 540 TYR 12 541 LYS 13 542 LYS 14 543 GLY 15 544 PHE 16 545 ASN 17 546 SER 18 547 PRO 19 548 TYR 20 549 ILE 21 550 HIS 22 551 TYR 23 552 ARG 24 553 PRO 25 554 ALA 26 555 GLY 27 556 GLY 28 557 SER 29 558 TRP 30 559 THR 31 560 ALA 32 561 ALA 33 562 PRO 34 563 GLY 35 564 VAL 36 565 LYS 37 566 MET 38 567 GLN 39 568 ASP 40 569 ALA 41 570 GLU 42 571 ILE 43 572 SER 44 573 GLY 45 574 TYR 46 575 ALA 47 576 LYS 48 577 ILE 49 578 THR 50 579 VAL 51 580 ASP 52 581 ILE 53 582 GLY 54 583 SER 55 584 ALA 56 585 SER 57 586 GLN 58 587 LEU 59 588 GLU 60 589 ALA 61 590 ALA 62 591 PHE 63 592 ASN 64 593 ASP 65 594 GLY 66 595 ASN 67 596 ASN 68 597 ASN 69 598 TRP 70 599 ASP 71 600 SER 72 601 ASN 73 602 ASN 74 603 THR 75 604 LYS 76 605 ASN 77 606 TYR 78 607 LEU 79 608 PHE 80 609 SER 81 610 THR 82 611 GLY 83 612 THR 84 613 SER 85 614 THR 86 615 TYR 87 616 THR 88 617 PRO 89 618 GLY 90 619 SER 91 620 ASN 92 621 GLY 93 622 ALA 94 623 ALA 95 624 GLY 96 625 THR 97 626 ILE 98 627 ARG 99 628 THR 100 629 GLY 101 630 ALA 102 631 PRO 103 632 SER 104 633 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2LAB "Solution Strucuture Of The Cbm25-2 Of BetaALPHA-Amylase From Paenibacillus Polymyxa" 100.00 104 100.00 100.00 5.42e-67 stop_ 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-13C; U-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_DYANA _Saveframe_category software _Name DYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Braun and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . 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_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCACB' '3D HN(COCA)CB' '3D HCCH-TOCSY' '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 'Starch Binding Domain 2 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 1 530 1 GLY HA2 H 4.077 0.002 1 2 530 1 GLY HA3 H 4.031 0.002 1 3 530 1 GLY H H 8.561 0.004 1 4 530 1 GLY CA C 44.997 0.038 1 5 530 1 GLY N N 110.527 0.017 1 6 531 2 GLY C C 174.309 0 1 7 531 2 GLY CA C 45.176 0 1 8 532 3 THR H H 8.14 0.041 1 9 532 3 THR HA H 4.429 0.004 1 10 532 3 THR HB H 4.188 0.009 1 11 532 3 THR HG2 H 1.175 0.001 1 12 532 3 THR C C 174.43 0 1 13 532 3 THR CA C 61.577 0.065 1 14 532 3 THR CB C 69.849 0.057 1 15 532 3 THR CG2 C 21.472 0.024 1 16 532 3 THR N N 113.802 0.106 1 17 533 4 THR H H 8.019 0.018 1 18 533 4 THR HA H 4.35 0.003 1 19 533 4 THR HB H 4.415 0.002 1 20 533 4 THR HG2 H 1.139 0 1 21 533 4 THR C C 173.831 0 1 22 533 4 THR CA C 60.266 0.062 1 23 533 4 THR CB C 69.788 0.08 1 24 533 4 THR CG2 C 22.031 0 1 25 533 4 THR N N 115.407 0.067 1 26 534 5 ASN H H 8.863 0.003 1 27 534 5 ASN HA H 4.836 0.006 1 28 534 5 ASN HB2 H 2.922 0.008 1 29 534 5 ASN HB3 H 2.556 0.006 1 30 534 5 ASN HD21 H 7.567 0 1 31 534 5 ASN HD22 H 6.728 0 1 32 534 5 ASN C C 174.057 0 1 33 534 5 ASN CA C 52.686 0.061 1 34 534 5 ASN CB C 39.156 0.039 1 35 534 5 ASN N N 121.822 0.031 1 36 534 5 ASN ND2 N 113.701 0.021 1 37 535 6 LYS H H 8.347 0.006 1 38 535 6 LYS HA H 5.185 0.006 1 39 535 6 LYS HB2 H 1.646 0.002 . 40 535 6 LYS HB3 H 1.459 0.005 . 41 535 6 LYS HG2 H 1.328 0.004 . 42 535 6 LYS HG3 H 1.272 0.002 . 43 535 6 LYS HD2 H 1.467 0.006 2 44 535 6 LYS HE2 H 2.858 0.008 2 45 535 6 LYS C C 175.924 0 1 46 535 6 LYS CA C 54.531 0.041 1 47 535 6 LYS CB C 36.016 0.022 1 48 535 6 LYS CG C 25.581 0.006 1 49 535 6 LYS CD C 28.931 0.026 1 50 535 6 LYS CE C 42.167 0 1 51 535 6 LYS N N 119.369 0.031 1 52 536 7 VAL H H 8.828 0.001 1 53 536 7 VAL HA H 4.573 0.008 1 54 536 7 VAL HB H 1.644 0.003 1 55 536 7 VAL HG1 H 0.708 0.001 2 56 536 7 VAL C C 174.602 0 1 57 536 7 VAL CA C 61.145 0.012 1 58 536 7 VAL CB C 34.773 0.037 1 59 536 7 VAL N N 123.112 0.034 1 60 537 8 THR H H 8.914 0.003 1 61 537 8 THR HA H 5.396 0.003 1 62 537 8 THR HB H 4.131 0.001 1 63 537 8 THR HG2 H 0.991 0.007 1 64 537 8 THR C C 173.129 0 1 65 537 8 THR CA C 61.611 0.025 1 66 537 8 THR CB C 70.113 0.034 1 67 537 8 THR CG2 C 21.342 0.005 1 68 537 8 THR N N 125.255 0.041 1 69 538 9 VAL H H 8.585 0.002 1 70 538 9 VAL HA H 4.534 0.003 1 71 538 9 VAL HB H 1.509 0.004 1 72 538 9 VAL HG1 H 0.542 0.001 1 73 538 9 VAL HG2 H -0.058 0.007 1 74 538 9 VAL C C 175.565 0 1 75 538 9 VAL CA C 60.879 0.018 1 76 538 9 VAL CB C 35.179 0.026 1 77 538 9 VAL CG1 C 21.089 0.003 1 78 538 9 VAL CG2 C 19.723 0.029 1 79 538 9 VAL N N 126.696 0.052 1 80 539 10 TYR H H 9.111 0.001 1 81 539 10 TYR HA H 5.258 0.008 1 82 539 10 TYR HB2 H 3.349 0.008 1 83 539 10 TYR HB3 H 2.587 0.011 1 84 539 10 TYR HD1 H 6.891 0.001 2 85 539 10 TYR HE1 H 6.602 0 2 86 539 10 TYR C C 174.309 0 1 87 539 10 TYR CA C 57.266 0.017 1 88 539 10 TYR CB C 40.41 0.025 1 89 539 10 TYR CD1 C 133.132 0.025 3 90 539 10 TYR CE1 C 118.029 0.025 3 91 539 10 TYR N N 124.488 0.044 1 92 540 11 TYR H H 9.58 0.001 1 93 540 11 TYR HA H 5.026 0.005 1 94 540 11 TYR HB2 H 2.702 0.002 1 95 540 11 TYR HB3 H 2.272 0.005 1 96 540 11 TYR HD1 H 6.161 0.002 2 97 540 11 TYR HE1 H 6.486 0 2 98 540 11 TYR C C 173.346 0 1 99 540 11 TYR CA C 56.602 0.026 1 100 540 11 TYR CB C 42.958 0.018 1 101 540 11 TYR CD1 C 133.685 0.012 3 102 540 11 TYR CE1 C 116.791 0.025 3 103 540 11 TYR N N 125.848 0.043 1 104 541 12 LYS H H 8.406 0.002 1 105 541 12 LYS HA H 3.452 0.004 1 106 541 12 LYS HB2 H 1.678 0.005 1 107 541 12 LYS HB3 H 1.325 0.014 1 108 541 12 LYS HG2 H 0.92 0.005 1 109 541 12 LYS HG3 H 0.379 0.002 1 110 541 12 LYS HD2 H 1.688 0.012 1 111 541 12 LYS HD3 H 1.311 0.012 1 112 541 12 LYS HE2 H 2.785 0.009 2 113 541 12 LYS C C 172.904 0 1 114 541 12 LYS CA C 55.715 0.017 1 115 541 12 LYS CB C 33.097 0.011 1 116 541 12 LYS CG C 25.204 0.006 1 117 541 12 LYS CD C 32.658 0.001 1 118 541 12 LYS CE C 42.285 0.003 1 119 541 12 LYS N N 131.489 0.042 1 120 542 13 LYS H H 7.515 0.001 1 121 542 13 LYS HA H 3.938 0.004 1 122 542 13 LYS HB2 H 1.452 0.004 2 123 542 13 LYS HG2 H 1.682 0.003 1 124 542 13 LYS HG3 H 1.311 0.006 1 125 542 13 LYS HD2 H 1.878 0.002 1 126 542 13 LYS HD3 H 1.559 0.003 1 127 542 13 LYS HE2 H 2.78 0.009 1 128 542 13 LYS HE3 H 2.687 0.008 1 129 542 13 LYS C C 180.078 0 1 130 542 13 LYS CA C 52.436 0.029 1 131 542 13 LYS CB C 31.605 0.072 1 132 542 13 LYS CG C 26.219 0 1 133 542 13 LYS CD C 30.599 0.018 1 134 542 13 LYS CE C 42.678 0.017 1 135 542 13 LYS N N 125.132 0.015 1 136 543 14 GLY H H 7.629 0.004 1 137 543 14 GLY HA2 H 4.439 0.003 1 138 543 14 GLY HA3 H 3.775 0 1 139 543 14 GLY C C 174.151 0 1 140 543 14 GLY CA C 46.29 0.063 1 141 543 14 GLY N N 112.724 0.02 1 142 544 15 PHE H H 8.557 0.005 1 143 544 15 PHE HA H 4.722 0.009 1 144 544 15 PHE HD2 H 7.203 0.003 2 145 544 15 PHE HE2 H 7.017 0.002 2 146 544 15 PHE C C 175.876 0 1 147 544 15 PHE CA C 57.11 0.009 1 148 544 15 PHE CB C 38.391 0.016 1 149 544 15 PHE CD2 C 131.529 0 3 150 544 15 PHE CE2 C 130.683 0 3 151 544 15 PHE N N 121.583 0.025 1 152 545 16 ASN H H 8.561 0.003 1 153 545 16 ASN HA H 4.464 0.008 1 154 545 16 ASN HB2 H 2.853 0.002 1 155 545 16 ASN HB3 H 2.823 0.012 1 156 545 16 ASN HD21 H 7.735 0 1 157 545 16 ASN HD22 H 7.074 0 1 158 545 16 ASN C C 176.289 0 1 159 545 16 ASN CA C 56.42 0.047 1 160 545 16 ASN CB C 39.263 0.045 1 161 545 16 ASN N N 117.559 0.039 1 162 545 16 ASN ND2 N 114.178 0.001 1 163 546 17 SER HA H 4.862 0.009 1 164 546 17 SER HB2 H 3.773 0.005 2 165 546 17 SER CA C 53.586 0.006 1 166 546 17 SER CB C 63.708 0.008 1 167 546 17 SER N N 112.901 0.034 1 168 547 18 PRO HA H 4.593 0.002 1 169 547 18 PRO HB2 H 1.715 0.01 1 170 547 18 PRO HB3 H 1.314 0.004 1 171 547 18 PRO HG2 H 1.819 0.007 2 172 547 18 PRO HD2 H 3.613 0.007 1 173 547 18 PRO HD3 H 3.551 0.011 1 174 547 18 PRO C C 175.806 0 1 175 547 18 PRO CA C 62.521 0.017 1 176 547 18 PRO CB C 32.663 0.029 1 177 547 18 PRO CG C 27.977 0 1 178 547 18 PRO CD C 48.962 0.003 1 179 548 19 TYR H H 9.141 0.002 1 180 548 19 TYR HA H 4.877 0.009 1 181 548 19 TYR HB2 H 2.605 0.004 . 182 548 19 TYR HB3 H 2.353 0.006 . 183 548 19 TYR HD1 H 6.682 0 2 184 548 19 TYR HE1 H 6.605 0.002 2 185 548 19 TYR C C 174.66 0 1 186 548 19 TYR CA C 56.66 0.035 1 187 548 19 TYR CB C 40.462 0.012 1 188 548 19 TYR CD1 C 132.466 0 3 189 548 19 TYR CE1 C 117.258 0.035 3 190 548 19 TYR N N 122.23 0.052 1 191 549 20 ILE HA H 5.072 0.005 1 192 549 20 ILE HB H 2.061 0.004 1 193 549 20 ILE HG12 H 1.07 0.007 1 194 549 20 ILE HG13 H 1.208 0.02 1 195 549 20 ILE HG2 H 1.185 0.005 1 196 549 20 ILE HD1 H 0.458 0.002 1 197 549 20 ILE C C 171.422 0 1 198 549 20 ILE CA C 58.429 0.022 1 199 549 20 ILE CB C 41.756 0.04 1 200 549 20 ILE CG1 C 28.729 0.011 1 201 549 20 ILE CG2 C 15.564 0.027 1 202 549 20 ILE CD1 C 12.602 0.014 1 203 549 20 ILE N N 118.425 0.021 1 204 550 21 HIS H H 8.956 0.001 1 205 550 21 HIS HA H 5.363 0.008 1 206 550 21 HIS HB2 H 3.193 0.005 . 207 550 21 HIS HB3 H 2.753 0.011 . 208 550 21 HIS HD1 H 6.429 0.001 1 209 550 21 HIS HE1 H 7.862 0.002 1 210 550 21 HIS C C 174.988 0 1 211 550 21 HIS CA C 53.915 0.024 1 212 550 21 HIS CB C 34.774 0.027 1 213 550 21 HIS CD2 C 117.804 0 1 214 550 21 HIS CE1 C 140.416 0 1 215 550 21 HIS N N 133.248 0.025 1 216 551 22 TYR H H 8.204 0.004 1 217 551 22 TYR HA H 6.183 0.008 1 218 551 22 TYR HB2 H 2.922 0.006 1 219 551 22 TYR HB3 H 2.631 0.003 1 220 551 22 TYR HD2 H 6.658 0.005 2 221 551 22 TYR HE2 H 6.652 0.006 2 222 551 22 TYR C C 173.934 0 1 223 551 22 TYR CA C 56.668 0.02 1 224 551 22 TYR CB C 42.718 0.024 1 225 551 22 TYR CD2 C 133.21 0.022 3 226 551 22 TYR CE2 C 118.225 0 3 227 551 22 TYR N N 121.831 0.042 1 228 552 23 ARG H H 8.674 0.002 1 229 552 23 ARG HA H 4.762 0.008 1 230 552 23 ARG HB2 H 0.399 0.007 1 231 552 23 ARG HB3 H 0.356 0.008 1 232 552 23 ARG HG2 H 0.649 0.007 1 233 552 23 ARG HG3 H -0.395 0 1 234 552 23 ARG HD2 H 2.283 0.005 1 235 552 23 ARG HD3 H 1.125 0.01 1 236 552 23 ARG HE H 7.16 0 1 237 552 23 ARG CA C 52.48 0.017 1 238 552 23 ARG CB C 32.038 0.009 1 239 552 23 ARG CG C 23.1 0.018 1 240 552 23 ARG CD C 43.637 0.029 1 241 552 23 ARG N N 115.619 0.033 1 242 552 23 ARG NE N 118.286 0 1 243 553 24 PRO HA H 4.556 0.002 1 244 553 24 PRO HB2 H 2.187 0.012 1 245 553 24 PRO HB3 H 1.849 0.004 1 246 553 24 PRO HG2 H 2.204 0.009 1 247 553 24 PRO HG3 H 1.982 0.004 1 248 553 24 PRO HD2 H 3.832 0.004 1 249 553 24 PRO HD3 H 3.652 0.007 1 250 553 24 PRO C C 176.736 0 1 251 553 24 PRO CA C 62.352 0.027 1 252 553 24 PRO CB C 31.88 0.043 1 253 553 24 PRO CG C 28.263 0.014 1 254 553 24 PRO CD C 50.917 0.018 1 255 554 25 ALA H H 8.293 0.001 1 256 554 25 ALA HA H 4.022 0.001 1 257 554 25 ALA HB H 1.337 0.001 1 258 554 25 ALA C C 179.217 0 1 259 554 25 ALA CA C 54.085 0.072 1 260 554 25 ALA CB C 18.232 0.05 1 261 554 25 ALA N N 125.908 0.047 1 262 555 26 GLY H H 8.602 0.007 1 263 555 26 GLY HA2 H 4.085 0.008 1 264 555 26 GLY HA3 H 3.661 0.006 1 265 555 26 GLY C C 174.796 0 1 266 555 26 GLY CA C 45.641 0.007 1 267 555 26 GLY N N 111.766 0.013 1 268 556 27 GLY H H 8.494 0.002 1 269 556 27 GLY HA2 H 4.554 0.001 1 270 556 27 GLY HA3 H 3.421 0.005 1 271 556 27 GLY C C 173.368 0 1 272 556 27 GLY CA C 44.206 0.044 1 273 556 27 GLY N N 109.512 0.031 1 274 557 28 SER H H 8.681 0.007 1 275 557 28 SER HA H 4.69 0.003 1 276 557 28 SER HB2 H 3.894 0.009 . 277 557 28 SER HB3 H 3.706 0.007 . 278 557 28 SER C C 173.656 0 1 279 557 28 SER CA C 57.492 0.08 1 280 557 28 SER CB C 64.803 0.007 1 281 557 28 SER N N 117.962 0.032 1 282 558 29 TRP H H 8.392 0.007 1 283 558 29 TRP HA H 4.452 0.008 1 284 558 29 TRP HB2 H 3.339 0.008 . 285 558 29 TRP HB3 H 2.888 0.007 . 286 558 29 TRP HD1 H 7.342 0.006 1 287 558 29 TRP HE1 H 9.928 0.011 1 288 558 29 TRP HE3 H 6.778 0.023 1 289 558 29 TRP HZ2 H 7.144 0.002 1 290 558 29 TRP HZ3 H 6.734 0.005 1 291 558 29 TRP HH2 H 6.218 0.003 1 292 558 29 TRP C C 178.891 0 1 293 558 29 TRP CA C 58.074 0.066 1 294 558 29 TRP CB C 30.706 0.042 1 295 558 29 TRP CD1 C 126.964 0.028 1 296 558 29 TRP CE3 C 122.434 0.039 1 297 558 29 TRP CZ2 C 113.555 0.009 1 298 558 29 TRP CZ3 C 123.886 0.02 1 299 558 29 TRP CH2 C 120.408 0.006 1 300 558 29 TRP N N 123.928 0.033 1 301 558 29 TRP NE1 N 128.692 0.092 1 302 559 30 THR H H 7.953 0.002 1 303 559 30 THR HA H 4.037 0.002 1 304 559 30 THR HB H 4.306 0.002 1 305 559 30 THR HG2 H 0.685 0.001 1 306 559 30 THR C C 174.782 0 1 307 559 30 THR CA C 61.321 0.081 1 308 559 30 THR CB C 70.561 0.055 1 309 559 30 THR CG2 C 22.119 0.005 1 310 559 30 THR N N 111.067 0.047 1 311 560 31 ALA H H 8.437 0.003 1 312 560 31 ALA HA H 4.451 0.004 1 313 560 31 ALA HB H 1.405 0.002 1 314 560 31 ALA C C 178.493 0 1 315 560 31 ALA CA C 51.914 0.092 1 316 560 31 ALA CB C 17.999 0.065 1 317 560 31 ALA N N 123.046 0.048 1 318 561 32 ALA H H 8.828 0.004 1 319 561 32 ALA HA H 3.941 0.005 1 320 561 32 ALA HB H 1.079 0.001 1 321 561 32 ALA CA C 51.756 0.099 1 322 561 32 ALA CB C 16.15 0.059 1 323 561 32 ALA N N 129.644 0.025 1 324 562 33 PRO HA H 3.898 0.004 1 325 562 33 PRO HB2 H 1.982 0.002 1 326 562 33 PRO HB3 H 1.687 0.004 1 327 562 33 PRO HG2 H 1.434 0.004 1 328 562 33 PRO HG3 H 1.172 0.007 1 329 562 33 PRO HD2 H 3.529 0.008 1 330 562 33 PRO HD3 H 3.295 0.007 1 331 562 33 PRO C C 173.28 0 1 332 562 33 PRO CA C 63.439 0.129 1 333 562 33 PRO CB C 33.511 0.014 1 334 562 33 PRO CG C 23.748 0.023 1 335 562 33 PRO CD C 50.074 0.012 1 336 563 34 GLY H H 8.763 0.006 1 337 563 34 GLY HA2 H 5.026 0.003 1 338 563 34 GLY HA3 H 3.633 0.006 1 339 563 34 GLY C C 173.977 0 1 340 563 34 GLY CA C 43.949 0.032 1 341 563 34 GLY N N 112.224 0.043 1 342 564 35 VAL HA H 4.401 0.003 1 343 564 35 VAL HB H 2.089 0.001 1 344 564 35 VAL HG1 H 1.084 0.044 1 345 564 35 VAL HG2 H 1.093 0.05 1 346 564 35 VAL C C 174.734 0 1 347 564 35 VAL CA C 60.888 0.022 1 348 564 35 VAL CB C 34.901 0.034 1 349 564 35 VAL CG1 C 21.512 0.001 1 350 564 35 VAL CG2 C 21.886 0.008 1 351 564 35 VAL N N 123.427 0.041 1 352 565 36 LYS H H 8.486 0.005 1 353 565 36 LYS HA H 3.109 0.003 1 354 565 36 LYS HB2 H 1.432 0.005 1 355 565 36 LYS HB3 H 1.067 0.002 1 356 565 36 LYS HG2 H 1.429 0.004 2 357 565 36 LYS HD2 H 0.957 0.004 1 358 565 36 LYS HD3 H 0.592 0.002 1 359 565 36 LYS HE2 H 2.822 0.002 2 360 565 36 LYS C C 176.437 0 1 361 565 36 LYS CA C 57.187 0.05 1 362 565 36 LYS CB C 32.414 0.027 1 363 565 36 LYS CG C 28.954 0.014 1 364 565 36 LYS CD C 24.95 0.01 1 365 565 36 LYS CE C 42.013 0.013 1 366 565 36 LYS N N 128.212 0.038 1 367 566 37 MET H H 8.202 0.001 1 368 566 37 MET HA H 4.228 0.002 1 369 566 37 MET HB2 H 2.011 0.011 1 370 566 37 MET HB3 H 1.689 0.014 1 371 566 37 MET HG2 H 2.463 0.005 1 372 566 37 MET HG3 H 2.062 0.008 1 373 566 37 MET HE H 1.778 0.002 1 374 566 37 MET C C 175.652 0 1 375 566 37 MET CA C 56.485 0.03 1 376 566 37 MET CB C 35.011 0.05 1 377 566 37 MET CG C 34.075 0.01 1 378 566 37 MET CE C 17.831 0.015 1 379 566 37 MET N N 124.964 0.033 1 380 567 38 GLN H H 8.489 0.008 1 381 567 38 GLN HA H 4.437 0.004 1 382 567 38 GLN HB2 H 2.184 0.01 1 383 567 38 GLN HB3 H 2.035 0.003 1 384 567 38 GLN HG2 H 2.478 0.01 1 385 567 38 GLN HG3 H 2.397 0.007 1 386 567 38 GLN HE21 H 7.479 0 1 387 567 38 GLN HE22 H 6.822 0 1 388 567 38 GLN C C 175.809 0 1 389 567 38 GLN CA C 54.822 0.016 1 390 567 38 GLN CB C 30.182 0.044 1 391 567 38 GLN CG C 33.869 0.005 1 392 567 38 GLN N N 121.561 0.025 1 393 567 38 GLN NE2 N 112.055 0.001 1 394 568 39 ASP H H 8.78 0.004 1 395 568 39 ASP HA H 4.783 0.005 1 396 568 39 ASP HB2 H 2.939 0.008 1 397 568 39 ASP HB3 H 2.61 0.007 1 398 568 39 ASP C C 176.715 0 1 399 568 39 ASP CA C 56.167 0.047 1 400 568 39 ASP CB C 40.239 0.026 1 401 568 39 ASP N N 121.881 0.057 1 402 569 40 ALA H H 8.463 0.002 1 403 569 40 ALA HA H 4.352 0.003 1 404 569 40 ALA HB H 1.56 0.004 1 405 569 40 ALA C C 175.165 0 1 406 569 40 ALA CA C 50.493 0.057 1 407 569 40 ALA CB C 21.735 0.039 1 408 569 40 ALA N N 122.696 0.042 1 409 570 41 GLU H H 10.398 0.001 1 410 570 41 GLU HA H 4.351 0.003 1 411 570 41 GLU HB2 H 2.146 0.004 2 412 570 41 GLU HG2 H 2.577 0.004 1 413 570 41 GLU HG3 H 2.205 0.007 1 414 570 41 GLU C C 174.683 0 1 415 570 41 GLU CA C 57.525 0.049 1 416 570 41 GLU CB C 27.231 0.026 1 417 570 41 GLU CG C 35.116 0.013 1 418 570 41 GLU N N 120.083 0.033 1 419 571 42 ILE H H 6.526 0.001 1 420 571 42 ILE HA H 4.379 0.005 1 421 571 42 ILE HB H 1.472 0.006 1 422 571 42 ILE HG12 H 1.074 0.002 1 423 571 42 ILE HG13 H 1.3 0.005 1 424 571 42 ILE HG2 H 0.854 0.002 1 425 571 42 ILE HD1 H 0.496 0.003 1 426 571 42 ILE C C 174.913 0 1 427 571 42 ILE CA C 58.82 0.004 1 428 571 42 ILE CB C 39.586 0.012 1 429 571 42 ILE CG1 C 26.957 0.014 1 430 571 42 ILE CG2 C 17.547 0 1 431 571 42 ILE CD1 C 12.7 0.015 1 432 571 42 ILE N N 119.363 0.033 1 433 572 43 SER H H 8.618 0.005 1 434 572 43 SER HA H 4.352 0.007 1 435 572 43 SER HB2 H 3.898 0.001 2 436 572 43 SER C C 175.617 0 1 437 572 43 SER CA C 60.125 0.054 1 438 572 43 SER CB C 63.063 0.082 1 439 572 43 SER N N 121.258 0.043 1 440 573 44 GLY H H 8.691 0.004 1 441 573 44 GLY HA2 H 4.272 0.007 1 442 573 44 GLY HA3 H 3.713 0.007 1 443 573 44 GLY C C 173.828 0 1 444 573 44 GLY CA C 44.855 0.001 1 445 573 44 GLY N N 111.836 0.03 1 446 574 45 TYR H H 7.854 0.001 1 447 574 45 TYR HA H 5.761 0.004 1 448 574 45 TYR HB2 H 3.031 0.015 1 449 574 45 TYR HB3 H 3.01 0.031 1 450 574 45 TYR HD1 H 6.891 0.003 2 451 574 45 TYR HE1 H 6.604 0.002 2 452 574 45 TYR C C 175.52 0 1 453 574 45 TYR CA C 56.519 0.036 1 454 574 45 TYR CB C 41.917 0.012 1 455 574 45 TYR CD1 C 133.15 0.011 3 456 574 45 TYR CE1 C 118.005 0 3 457 574 45 TYR N N 116.297 0.045 1 458 575 46 ALA HA H 5.407 0.007 1 459 575 46 ALA HB H 1.501 0.006 1 460 575 46 ALA C C 176.096 0 1 461 575 46 ALA CA C 50.372 0.015 1 462 575 46 ALA CB C 24.366 0.016 1 463 575 46 ALA N N 126.117 0.034 1 464 576 47 LYS HA H 5.71 0.003 1 465 576 47 LYS HB2 H 1.165 0.01 1 466 576 47 LYS HB3 H 1.072 0.009 1 467 576 47 LYS HG2 H 0.85 0.006 1 468 576 47 LYS HG3 H 0.597 0.002 1 469 576 47 LYS HD2 H 1.362 0.005 1 470 576 47 LYS HD3 H 1.169 0.008 1 471 576 47 LYS HE2 H 2.711 0.007 1 472 576 47 LYS HE3 H 2.539 0.008 1 473 576 47 LYS C C 173.794 0 1 474 576 47 LYS CA C 55.39 0.016 1 475 576 47 LYS CB C 36.941 0.013 1 476 576 47 LYS CG C 23.62 0.019 1 477 576 47 LYS CD C 30.404 0.01 1 478 576 47 LYS CE C 41.663 0 1 479 577 48 ILE H H 8.041 0.001 1 480 577 48 ILE HA H 4.445 0.002 1 481 577 48 ILE HB H 1.738 0.002 1 482 577 48 ILE HG12 H 0.982 0.006 1 483 577 48 ILE HG13 H 1.654 0.009 1 484 577 48 ILE HG2 H 0.846 0.003 1 485 577 48 ILE HD1 H 0.675 0.004 1 486 577 48 ILE C C 171.242 0 1 487 577 48 ILE CA C 60.38 0.021 1 488 577 48 ILE CB C 42.316 0.027 1 489 577 48 ILE CG1 C 29.356 0.026 1 490 577 48 ILE CG2 C 15.133 0.02 1 491 577 48 ILE CD1 C 15.933 0.025 1 492 577 48 ILE N N 120 0.028 1 493 578 49 THR H H 8.043 0.005 1 494 578 49 THR HA H 5.344 0.003 1 495 578 49 THR HB H 3.673 0.001 1 496 578 49 THR HG2 H 0.971 0.002 1 497 578 49 THR C C 173.601 0 1 498 578 49 THR CA C 61.849 0.07 1 499 578 49 THR CB C 70.593 0.053 1 500 578 49 THR CG2 C 21.425 0.007 1 501 578 49 THR N N 122.357 0.03 1 502 579 50 VAL H H 9.349 0.002 1 503 579 50 VAL HA H 4.14 0.001 1 504 579 50 VAL HB H 1.462 0.005 1 505 579 50 VAL HG1 H 0.439 0.008 . 506 579 50 VAL HG2 H 0.166 0.001 . 507 579 50 VAL C C 174.015 0 1 508 579 50 VAL CA C 60.252 0.024 1 509 579 50 VAL CB C 35.153 0.035 1 510 579 50 VAL CG1 C 21.332 0.013 . 511 579 50 VAL CG2 C 19.907 0.013 . 512 579 50 VAL N N 126.489 0.022 1 513 580 51 ASP H H 8.616 0.005 1 514 580 51 ASP HA H 4.867 0.005 1 515 580 51 ASP HB2 H 2.912 0.007 . 516 580 51 ASP HB3 H 2.32 0.002 . 517 580 51 ASP C C 176.752 0 1 518 580 51 ASP CA C 53.526 0.078 1 519 580 51 ASP CB C 41.816 0.027 1 520 580 51 ASP N N 126.891 0.05 1 521 581 52 ILE H H 8.627 0.002 1 522 581 52 ILE HA H 4.588 0.002 1 523 581 52 ILE HB H 2.126 0.005 1 524 581 52 ILE HG13 H 1.209 0.003 2 525 581 52 ILE HG2 H 0.658 0.002 1 526 581 52 ILE HD1 H 0.304 0.002 1 527 581 52 ILE C C 176.717 0 1 528 581 52 ILE CA C 60.101 0.028 1 529 581 52 ILE CB C 38.055 0.026 1 530 581 52 ILE CG1 C 25.66 0.002 1 531 581 52 ILE CG2 C 19.485 0.009 1 532 581 52 ILE CD1 C 14.741 0 1 533 581 52 ILE N N 118.893 0.022 1 534 582 53 GLY H H 9.075 0.002 1 535 582 53 GLY HA2 H 3.985 0.007 . 536 582 53 GLY HA3 H 3.712 0.009 . 537 582 53 GLY C C 174.442 0 1 538 582 53 GLY CA C 47.605 0.059 1 539 582 53 GLY N N 114.728 0.017 1 540 583 54 SER H H 8.812 0.003 1 541 583 54 SER HA H 4.549 0.013 1 542 583 54 SER HB2 H 4.014 0.002 . 543 583 54 SER HB3 H 3.879 0.007 . 544 583 54 SER C C 175.149 0 1 545 583 54 SER CA C 58.133 0.067 1 546 583 54 SER CB C 63.647 0.06 1 547 583 54 SER N N 120.404 0.029 1 548 584 55 ALA H H 7.82 0.001 1 549 584 55 ALA HA H 4.417 0.005 1 550 584 55 ALA HB H 1.723 0.003 1 551 584 55 ALA C C 175.867 0 1 552 584 55 ALA CA C 52.367 0.026 1 553 584 55 ALA CB C 20.064 0.033 1 554 584 55 ALA N N 125.527 0.03 1 555 585 56 SER H H 8.785 0.006 1 556 585 56 SER HA H 4.564 0.007 1 557 585 56 SER HB2 H 3.831 0.025 2 558 585 56 SER C C 173.978 0 1 559 585 56 SER CA C 58.22 0.054 1 560 585 56 SER CB C 64.962 0.043 1 561 585 56 SER N N 109.786 0.021 1 562 586 57 GLN H H 7.144 0.002 1 563 586 57 GLN HA H 5.148 0.006 1 564 586 57 GLN HB2 H 1.869 0.008 1 565 586 57 GLN HB3 H 1.804 0.009 1 566 586 57 GLN HG2 H 2.192 0.003 2 567 586 57 GLN HE21 H 7.34 0 1 568 586 57 GLN HE22 H 6.756 0 1 569 586 57 GLN C C 172.923 0 1 570 586 57 GLN CA C 53.996 0.057 1 571 586 57 GLN CB C 34.54 0.02 1 572 586 57 GLN CG C 34.716 0.021 1 573 586 57 GLN N N 116.69 0.037 1 574 586 57 GLN NE2 N 112.147 0.001 1 575 587 58 LEU H H 9.226 0.003 1 576 587 58 LEU HA H 4.668 0.006 1 577 587 58 LEU HB2 H 1.85 0.009 . 578 587 58 LEU HB3 H 1.207 0.014 . 579 587 58 LEU HG H 1.412 0.006 1 580 587 58 LEU HD1 H 0.546 0.004 . 581 587 58 LEU HD2 H 0.336 0.003 . 582 587 58 LEU C C 173.426 0 1 583 587 58 LEU CA C 53.378 0.029 1 584 587 58 LEU CB C 47.658 0.044 1 585 587 58 LEU CG C 26.497 0.032 1 586 587 58 LEU CD1 C 25.641 0.028 1 587 587 58 LEU CD2 C 26.088 0.032 1 588 587 58 LEU N N 123.011 0.043 1 589 588 59 GLU H H 8.83 0.002 1 590 588 59 GLU HA H 5.309 0.01 1 591 588 59 GLU HB2 H 1.772 0.004 1 592 588 59 GLU HB3 H 1.574 0.004 1 593 588 59 GLU HG2 H 2.247 0.005 2 594 588 59 GLU C C 175.409 0 1 595 588 59 GLU CA C 54.65 0.037 1 596 588 59 GLU CB C 32.048 0.004 1 597 588 59 GLU CG C 36.676 0.002 1 598 588 59 GLU N N 129.185 0.03 1 599 589 60 ALA H H 9.748 0.001 1 600 589 60 ALA HA H 5.903 0.006 1 601 589 60 ALA HB H 1.235 0.003 1 602 589 60 ALA C C 174.861 0 1 603 589 60 ALA CA C 51.147 0.026 1 604 589 60 ALA CB C 24.857 0.016 1 605 589 60 ALA N N 126.011 0.027 1 606 590 61 ALA H H 9.392 0.007 1 607 590 61 ALA HA H 4.817 0.009 1 608 590 61 ALA HB H 1.833 0.001 1 609 590 61 ALA C C 174.731 0 1 610 590 61 ALA CA C 51.128 0.013 1 611 590 61 ALA CB C 23.1 0.014 1 612 590 61 ALA N N 120.783 0.036 1 613 591 62 PHE H H 8.394 0.003 1 614 591 62 PHE HA H 6.007 0.068 1 615 591 62 PHE HB2 H 3.247 0.009 2 616 591 62 PHE HD1 H 7.038 0.005 2 617 591 62 PHE HE1 H 6.372 0.003 2 618 591 62 PHE HZ H 6.745 0.003 1 619 591 62 PHE C C 175.059 0 1 620 591 62 PHE CA C 56.456 0.048 1 621 591 62 PHE CB C 43.323 0.038 1 622 591 62 PHE CD1 C 132.39 0.008 3 623 591 62 PHE CE1 C 130.708 0.975 3 624 591 62 PHE CZ C 127.156 0.034 1 625 591 62 PHE N N 116.572 0.036 1 626 592 63 ASN H H 9.117 0.002 1 627 592 63 ASN HA H 5.164 0.006 1 628 592 63 ASN HB2 H 1.128 0.011 2 629 592 63 ASN HD21 H 7.97 0 1 630 592 63 ASN HD22 H 3.967 0 1 631 592 63 ASN C C 172.073 0 1 632 592 63 ASN CA C 53.727 0.026 1 633 592 63 ASN CB C 41.232 0.007 1 634 592 63 ASN N N 116.166 0.037 1 635 592 63 ASN ND2 N 115.998 0.004 1 636 593 64 ASP H H 7.558 0.005 1 637 593 64 ASP HA H 4.219 0.006 1 638 593 64 ASP HB2 H 2.854 0.003 1 639 593 64 ASP HB3 H 1.118 0.008 1 640 593 64 ASP C C 177.248 0 1 641 593 64 ASP CA C 52.251 0.048 1 642 593 64 ASP CB C 40.722 0.027 1 643 593 64 ASP N N 118.039 0.042 1 644 594 65 GLY H H 8.742 0.003 1 645 594 65 GLY HA2 H 3.602 0.002 1 646 594 65 GLY HA3 H 2.459 0.003 1 647 594 65 GLY C C 173.126 0 1 648 594 65 GLY CA C 45.529 0.036 1 649 594 65 GLY N N 110.622 0.043 1 650 595 66 ASN H H 8.424 0.004 1 651 595 66 ASN HA H 4.757 0.008 1 652 595 66 ASN HB2 H 2.756 0.003 1 653 595 66 ASN HB3 H 2.3 0.002 1 654 595 66 ASN HD21 H 7.236 0 1 655 595 66 ASN HD22 H 6.724 0 1 656 595 66 ASN C C 174.434 0 1 657 595 66 ASN CA C 52.167 0.051 1 658 595 66 ASN CB C 39.388 0.033 1 659 595 66 ASN N N 120.863 0.029 1 660 595 66 ASN ND2 N 112.752 0.001 1 661 596 67 ASN H H 8.744 0.006 1 662 596 67 ASN HA H 4.23 0.006 1 663 596 67 ASN HB2 H 3.148 0.003 . 664 596 67 ASN HB3 H 2.751 0.006 . 665 596 67 ASN HD21 H 6.883 0 . 666 596 67 ASN C C 173.796 0 1 667 596 67 ASN CA C 54.425 0.04 1 668 596 67 ASN CB C 38.153 0.028 1 669 596 67 ASN N N 113.308 0.088 1 670 596 67 ASN ND2 N 113.856 0 1 671 597 68 ASN H H 8.032 0.003 1 672 597 68 ASN HA H 5.118 0.009 1 673 597 68 ASN HB2 H 2.53 0.009 1 674 597 68 ASN HB3 H 2.442 0.007 1 675 597 68 ASN HD21 H 8.765 0 1 676 597 68 ASN HD22 H 6.866 0 1 677 597 68 ASN C C 173.474 0 1 678 597 68 ASN CA C 53.138 0.065 1 679 597 68 ASN CB C 38.622 0.006 1 680 597 68 ASN N N 118.418 0.039 1 681 597 68 ASN ND2 N 117.959 0.001 1 682 598 69 TRP H H 8.842 0.014 1 683 598 69 TRP HA H 4.856 0.007 1 684 598 69 TRP HB2 H 3.153 0.023 2 685 598 69 TRP HD1 H 7.093 0.003 1 686 598 69 TRP HE1 H 10.121 0 1 687 598 69 TRP HE3 H 7.428 0.004 1 688 598 69 TRP HZ2 H 7.109 0.001 1 689 598 69 TRP HZ3 H 6.806 0.002 1 690 598 69 TRP HH2 H 6.025 0.008 1 691 598 69 TRP C C 176.22 0 1 692 598 69 TRP CA C 57.233 0.013 1 693 598 69 TRP CB C 32.219 0.033 1 694 598 69 TRP CD1 C 127.223 0.026 1 695 598 69 TRP CE2 C 120.445 0 1 696 598 69 TRP CZ2 C 114.781 0 1 697 598 69 TRP CZ3 C 119.737 0 1 698 598 69 TRP CH2 C 123.275 0.03 1 699 598 69 TRP N N 120.99 0.043 1 700 598 69 TRP NE1 N 131.277 0 1 701 599 70 ASP H H 9.831 0.002 1 702 599 70 ASP HA H 5.247 0.008 1 703 599 70 ASP HB2 H 3.413 0.008 1 704 599 70 ASP HB3 H 3.168 0.073 1 705 599 70 ASP CA C 53.246 0.034 1 706 599 70 ASP CB C 41.898 0.029 1 707 599 70 ASP N N 122.21 0.071 1 708 600 71 SER H H 9.328 0.018 1 709 600 71 SER HA H 5.141 0.019 1 710 600 71 SER CA C 55.907 0.006 1 711 600 71 SER N N 117.252 0.022 1 712 601 72 ASN H H 8.715 0.016 1 713 601 72 ASN HA H 4.429 0.004 1 714 601 72 ASN HB2 H 2.892 0.004 2 715 601 72 ASN HD21 H 7.168 0 1 716 601 72 ASN HD22 H 6.711 0 1 717 601 72 ASN C C 176.895 0 1 718 601 72 ASN CA C 53.093 0.008 1 719 601 72 ASN CB C 39.15 0 1 720 601 72 ASN N N 123.197 0.011 1 721 601 72 ASN ND2 N 107.62 0.001 1 722 602 73 ASN H H 9.184 0.01 1 723 602 73 ASN HA H 4.444 0.007 1 724 602 73 ASN HB2 H 3.033 0.007 1 725 602 73 ASN HB3 H 2.789 0.008 1 726 602 73 ASN C C 176.304 0 1 727 602 73 ASN CA C 54.465 0.092 1 728 602 73 ASN CB C 37.277 0.051 1 729 602 73 ASN N N 116.099 0.05 1 730 603 74 THR H H 7.829 0.004 1 731 603 74 THR HA H 3.835 0.008 1 732 603 74 THR HB H 4.377 0.005 1 733 603 74 THR HG2 H 1.058 0.002 1 734 603 74 THR C C 173.186 0 1 735 603 74 THR CA C 65.006 0.097 1 736 603 74 THR CB C 69.653 0.049 1 737 603 74 THR CG2 C 21.686 0.008 1 738 603 74 THR N N 110.445 0.043 1 739 604 75 LYS H H 7.714 0.003 1 740 604 75 LYS HA H 4.137 0.003 1 741 604 75 LYS HB2 H 2.016 0.007 1 742 604 75 LYS HB3 H 1.95 0.008 1 743 604 75 LYS HG2 H 1.541 0.001 1 744 604 75 LYS HG3 H 1.482 0.002 1 745 604 75 LYS HD2 H 2.031 0.001 1 746 604 75 LYS HD3 H 1.953 0.004 1 747 604 75 LYS HE2 H 3.044 0.007 1 748 604 75 LYS HE3 H 2.981 0.005 1 749 604 75 LYS C C 177.262 0 1 750 604 75 LYS CA C 57.767 0.039 1 751 604 75 LYS CB C 32.376 0.009 1 752 604 75 LYS CG C 25.319 0.002 1 753 604 75 LYS CD C 28.533 0.017 1 754 604 75 LYS CE C 41.908 0 1 755 604 75 LYS N N 121.909 0.037 1 756 605 76 ASN H H 8.274 0.004 1 757 605 76 ASN HA H 3.94 0.002 1 758 605 76 ASN HB2 H 3.673 0.003 1 759 605 76 ASN HB3 H 2.892 0.011 1 760 605 76 ASN HD21 H 7.618 0 1 761 605 76 ASN HD22 H 7.01 0 1 762 605 76 ASN C C 171.742 0 1 763 605 76 ASN CA C 54.159 0.05 1 764 605 76 ASN CB C 39.027 0.034 1 765 605 76 ASN N N 108.823 0.05 1 766 605 76 ASN ND2 N 113.175 0.005 1 767 606 77 TYR H H 9.055 0.014 1 768 606 77 TYR HA H 4.827 0.01 1 769 606 77 TYR HB2 H 2.696 0.016 2 770 606 77 TYR HD1 H 7.244 0.003 2 771 606 77 TYR HE1 H 6.957 0.002 2 772 606 77 TYR C C 174.468 0 1 773 606 77 TYR CA C 57.569 0.017 1 774 606 77 TYR CB C 41.555 0.012 1 775 606 77 TYR CD1 C 132.338 0.026 3 776 606 77 TYR CE1 C 118.777 0.014 3 777 606 77 TYR N N 117.628 0.055 1 778 607 78 LEU H H 7.983 0.006 1 779 607 78 LEU HA H 5.303 0.003 1 780 607 78 LEU HB2 H 1.566 0.006 1 781 607 78 LEU HB3 H 1.264 0.004 1 782 607 78 LEU HG H 1.559 0.003 1 783 607 78 LEU HD1 H 0.835 0.002 1 784 607 78 LEU HD2 H 0.767 0.002 1 785 607 78 LEU C C 175.673 0 1 786 607 78 LEU CA C 53.244 0.043 1 787 607 78 LEU CB C 43.971 0.016 1 788 607 78 LEU CG C 26.872 0.019 1 789 607 78 LEU CD1 C 24.9 0.009 1 790 607 78 LEU CD2 C 23.611 0.017 1 791 607 78 LEU N N 121.811 0.042 1 792 608 79 PHE H H 9.24 0.001 1 793 608 79 PHE HA H 4.827 0.008 1 794 608 79 PHE HB2 H 3.138 0.015 1 795 608 79 PHE HB3 H 2.699 0.006 1 796 608 79 PHE HD1 H 7.246 0.001 2 797 608 79 PHE HE1 H 7.184 0.006 2 798 608 79 PHE HZ H 7.135 0.003 1 799 608 79 PHE C C 175.786 0 1 800 608 79 PHE CA C 56.851 0.012 1 801 608 79 PHE CB C 42.563 0.048 1 802 608 79 PHE CD1 C 132.351 0 3 803 608 79 PHE CE1 C 130.735 0.01 3 804 608 79 PHE CZ C 128.005 0 1 805 608 79 PHE N N 121.39 0.029 1 806 609 80 SER H H 8.948 0.004 1 807 609 80 SER HA H 4.979 0.004 1 808 609 80 SER HB2 H 4.12 0.004 . 809 609 80 SER HB3 H 3.925 0.005 . 810 609 80 SER C C 173.269 0 1 811 609 80 SER CA C 57.811 0.067 1 812 609 80 SER CB C 64.856 0.074 1 813 609 80 SER N N 117.589 0.025 1 814 610 81 THR HA H 3.871 0.005 1 815 610 81 THR HB H 4.12 0.001 1 816 610 81 THR HG2 H 1.231 0.002 1 817 610 81 THR C C 174.439 0 1 818 610 81 THR CA C 64.353 0.092 1 819 610 81 THR CB C 69.421 0.052 1 820 610 81 THR CG2 C 22.483 0.009 1 821 610 81 THR N N 112.845 0.022 1 822 611 82 GLY H H 8.468 0.002 1 823 611 82 GLY HA2 H 4.669 0.006 1 824 611 82 GLY HA3 H 3.867 0.01 1 825 611 82 GLY C C 174.43 0 1 826 611 82 GLY CA C 43.866 0.063 1 827 611 82 GLY N N 112.157 0.023 1 828 612 83 THR H H 8.736 0.006 1 829 612 83 THR HA H 5.483 0.003 1 830 612 83 THR HB H 3.96 0.002 1 831 612 83 THR HG2 H 1.219 0.002 1 832 612 83 THR C C 174.819 0 1 833 612 83 THR CA C 62.563 0.071 1 834 612 83 THR CB C 70.093 0.071 1 835 612 83 THR CG2 C 22.162 0.001 1 836 612 83 THR N N 120.992 0.055 1 837 613 84 SER H H 9.051 0.002 1 838 613 84 SER HA H 5.489 0.006 1 839 613 84 SER HB2 H 4.16 0.004 . 840 613 84 SER HB3 H 3.842 0.001 . 841 613 84 SER C C 172.064 0 1 842 613 84 SER CA C 58.813 0.027 1 843 613 84 SER CB C 67.694 0.051 1 844 613 84 SER N N 122.602 0.057 1 845 614 85 THR H H 9.523 0.002 1 846 614 85 THR HA H 5.256 0.006 1 847 614 85 THR HB H 3.746 0.002 1 848 614 85 THR HG2 H 1.083 0.004 1 849 614 85 THR C C 173.632 0 1 850 614 85 THR CA C 62.724 0.033 1 851 614 85 THR CB C 70.908 0.039 1 852 614 85 THR CG2 C 21.615 0.014 1 853 614 85 THR N N 117.759 0.06 1 854 615 86 TYR H H 10.029 0.001 1 855 615 86 TYR HA H 5.213 0.006 1 856 615 86 TYR HB2 H 2.922 0.019 1 857 615 86 TYR HB3 H 2.855 0.009 1 858 615 86 TYR HD2 H 6.551 0.001 2 859 615 86 TYR HE2 H 5.831 0.003 2 860 615 86 TYR C C 172.999 0 1 861 615 86 TYR CA C 57.163 0.016 1 862 615 86 TYR CB C 41.569 0.025 1 863 615 86 TYR CD2 C 132.472 0.03 3 864 615 86 TYR CE2 C 118.135 0 3 865 615 86 TYR N N 131.519 0.028 1 866 616 87 THR H H 8.027 0.002 1 867 616 87 THR HA H 4.37 0.009 1 868 616 87 THR HB H 3.6 0.001 1 869 616 87 THR HG2 H 1.01 0.002 1 870 616 87 THR CA C 58.725 0.036 1 871 616 87 THR CB C 70.07 0.036 1 872 616 87 THR CG2 C 20.567 0.016 1 873 616 87 THR N N 124.674 0.038 1 874 617 88 PRO HA H 4.092 0.002 1 875 617 88 PRO HB2 H 2.415 0.005 2 876 617 88 PRO HG2 H 1.737 0.006 2 877 617 88 PRO HD2 H 3.369 0.005 2 878 617 88 PRO C C 177.011 0 1 879 617 88 PRO CA C 62.887 0.018 1 880 617 88 PRO CB C 32.324 0.025 1 881 617 88 PRO CG C 27.491 0.022 1 882 617 88 PRO CD C 53.127 0.017 1 883 618 89 GLY H H 8.261 0.01 1 884 618 89 GLY HA2 H 4.128 0.008 . 885 618 89 GLY HA3 H 3.422 0.008 . 886 618 89 GLY C C 173.673 0 1 887 618 89 GLY CA C 43.996 0.056 1 888 618 89 GLY N N 108.881 0.023 1 889 619 90 SER H H 8.38 0.004 1 890 619 90 SER HA H 4.537 0.059 1 891 619 90 SER HB2 H 3.72 0.007 2 892 619 90 SER C C 175.706 0 1 893 619 90 SER CA C 57.617 0.075 1 894 619 90 SER CB C 64.294 0.022 1 895 619 90 SER N N 114.743 0.041 1 896 620 91 ASN H H 9.296 0.008 1 897 620 91 ASN HA H 4.412 0.007 1 898 620 91 ASN HB2 H 3.035 0.007 1 899 620 91 ASN HB3 H 2.701 0.007 1 900 620 91 ASN HD21 H 7.574 0 1 901 620 91 ASN HD22 H 6.893 0 1 902 620 91 ASN C C 175.289 0 1 903 620 91 ASN CA C 54.353 0.048 1 904 620 91 ASN CB C 37.733 0.039 1 905 620 91 ASN N N 121.36 0.025 1 906 620 91 ASN ND2 N 113.047 0.002 1 907 621 92 GLY H H 8.528 0.005 1 908 621 92 GLY HA2 H 4.262 0.012 1 909 621 92 GLY HA3 H 3.717 0.01 1 910 621 92 GLY C C 174.51 0 1 911 621 92 GLY CA C 45.229 0.111 1 912 621 92 GLY N N 105.883 0.03 1 913 622 93 ALA H H 7.486 0.002 1 914 622 93 ALA HA H 4.416 0.007 1 915 622 93 ALA HB H 1.557 0.002 1 916 622 93 ALA C C 176.82 0 1 917 622 93 ALA CA C 51.851 0.003 1 918 622 93 ALA CB C 19.804 0.056 1 919 622 93 ALA N N 123.803 0.03 1 920 623 94 ALA H H 8.397 0.004 1 921 623 94 ALA HA H 4.59 0.006 1 922 623 94 ALA HB H 1.718 0.005 1 923 623 94 ALA C C 178.77 0 1 924 623 94 ALA CA C 52.627 0.082 1 925 623 94 ALA CB C 20.087 0.079 1 926 623 94 ALA N N 123.284 0.031 1 927 624 95 GLY H H 8.438 0.002 1 928 624 95 GLY HA2 H 4.115 0.009 1 929 624 95 GLY HA3 H 3.931 0.008 1 930 624 95 GLY C C 173.156 0 1 931 624 95 GLY CA C 44.857 0.024 1 932 624 95 GLY N N 108.97 0.038 1 933 625 96 THR H H 7.833 0.001 1 934 625 96 THR HA H 4.603 0.003 1 935 625 96 THR HB H 3.903 0.001 1 936 625 96 THR HG2 H 1.138 0.002 1 937 625 96 THR C C 172.765 0 1 938 625 96 THR CA C 60.35 0.089 1 939 625 96 THR CB C 72.295 0.058 1 940 625 96 THR CG2 C 21.857 0.036 1 941 625 96 THR N N 108.929 0.045 1 942 626 97 ILE H H 8.594 0.004 1 943 626 97 ILE HA H 4.817 0.004 1 944 626 97 ILE HB H 1.666 0.006 1 945 626 97 ILE HG13 H 0.977 0.012 2 946 626 97 ILE HG2 H 0.982 0.013 1 947 626 97 ILE HD1 H 0.527 0.002 1 948 626 97 ILE C C 175.596 0 1 949 626 97 ILE CA C 61.049 0.059 1 950 626 97 ILE CB C 41.178 0.019 1 951 626 97 ILE CG1 C 29.39 0 1 952 626 97 ILE CG2 C 18.604 0.016 1 953 626 97 ILE CD1 C 14.351 0.01 1 954 626 97 ILE N N 123.623 0.057 1 955 627 98 ARG H H 8.979 0.001 1 956 627 98 ARG HA H 4.935 0.004 1 957 627 98 ARG HB2 H 1.804 0.001 1 958 627 98 ARG HB3 H 1.687 0.005 1 959 627 98 ARG HG2 H 1.679 0.011 1 960 627 98 ARG HG3 H 1.604 0.007 1 961 627 98 ARG HD3 H 3.159 0.002 2 962 627 98 ARG HE H 6.573 0 1 963 627 98 ARG C C 175.183 0 1 964 627 98 ARG CA C 53.768 0.027 1 965 627 98 ARG CB C 33.776 0.005 1 966 627 98 ARG CG C 27.147 0 1 967 627 98 ARG CD C 43.329 0.008 1 968 627 98 ARG N N 127.431 0.035 1 969 627 98 ARG NE N 118.196 0 1 970 628 99 THR H H 8.697 0.006 1 971 628 99 THR HA H 4.41 0.002 1 972 628 99 THR HB H 4.216 0.002 1 973 628 99 THR HG2 H 1.363 0.001 1 974 628 99 THR C C 174.845 0 1 975 628 99 THR CA C 63.962 0.079 1 976 628 99 THR CB C 69.488 0.068 1 977 628 99 THR CG2 C 21.833 0.015 1 978 628 99 THR N N 118.452 0.029 1 979 629 100 GLY H H 8.626 0.002 1 980 629 100 GLY HA2 H 4.363 0.003 1 981 629 100 GLY HA3 H 3.582 0.001 1 982 629 100 GLY C C 171.903 0 1 983 629 100 GLY CA C 43.747 0.05 1 984 629 100 GLY N N 114.137 0.027 1 985 630 101 ALA H H 7.98 0.004 1 986 630 101 ALA HA H 3.692 0.006 1 987 630 101 ALA HB H 0.904 0.002 1 988 630 101 ALA CA C 49.428 0.026 1 989 630 101 ALA CB C 18.071 0.051 1 990 630 101 ALA N N 120.627 0.038 1 991 631 102 PRO HA H 4.125 0.002 1 992 631 102 PRO HB2 H 1.685 0.007 1 993 631 102 PRO HB3 H 1.192 0.008 1 994 631 102 PRO HG2 H 0.637 0.002 1 995 631 102 PRO HG3 H 0.467 0.005 1 996 631 102 PRO HD2 H 2.522 0.002 1 997 631 102 PRO HD3 H 1.699 0.008 1 998 631 102 PRO C C 175.721 0 1 999 631 102 PRO CA C 62.94 0.02 1 1000 631 102 PRO CB C 31.745 0.015 1 1001 631 102 PRO CG C 26.567 0.014 1 1002 631 102 PRO CD C 48.236 0.02 1 1003 632 103 SER H H 7.969 0.006 1 1004 632 103 SER HA H 4.295 0.003 1 1005 632 103 SER HB2 H 3.779 0.003 1 1006 632 103 SER HB3 H 3.706 0.002 1 1007 632 103 SER C C 173.816 0 1 1008 632 103 SER CA C 57.689 0.068 1 1009 632 103 SER CB C 64.133 0.038 1 1010 632 103 SER N N 113.689 0.032 1 1011 633 104 GLY H H 7.761 0.006 1 1012 633 104 GLY HA2 H 3.728 0.007 1 1013 633 104 GLY HA3 H 3.696 0.011 1 1014 633 104 GLY CA C 46.119 0.035 1 1015 633 104 GLY N N 116.435 0.022 1 stop_ save_