data_25010 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural Characterization of the Hypertrophic Cardiomyopathy-Related R502W Mutant of the C3 Domain of Cardiac Myosin Binding Protein-C ; _BMRB_accession_number 25010 _BMRB_flat_file_name bmr25010.str _Entry_type original _Submission_date 2014-06-12 _Accession_date 2014-06-12 _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 Zhang 'Xiaolu Linda' . . 2 De Soumya . . 3 McIntosh Lawrence . . 4 Paetzel Mark . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 556 "13C chemical shifts" 326 "15N chemical shifts" 100 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-09-26 update BMRB 'update entry citation' 2014-07-30 update author 'update ambiguity codes' 2014-07-28 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25007 'Structural Characterization of the Wild-type C3 Domain of Cardiac Myosin Binding Protein-C' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural Characterization of the C3 Domain of Cardiac Myosin Binding Protein C and Its Hypertrophic Cardiomyopathy-Related R502W Mutant.' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25058872 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang 'Xiaolu Linda' L. . 2 De Soumya . . 3 McIntosh Lawrence P. . 4 Paetzel Mark . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 53 _Journal_issue 32 _Journal_ISSN 1520-4995 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5332 _Page_last 5342 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Hypertrophic Cardiomyopathy-Related R502W Mutant' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $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 10856.431 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 95 _Mol_residue_sequence ; GSHMPVLITRPLEDQLVMVG QRVEFECEVSEEGAQVKWLK DGVELTREETFKYWFKKDGQ RHHLIINEAMLEDAGHYALC TSGGQALAELIVQEK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 449 GLY 2 450 SER 3 451 HIS 4 452 MET 5 453 PRO 6 454 VAL 7 455 LEU 8 456 ILE 9 457 THR 10 458 ARG 11 459 PRO 12 460 LEU 13 461 GLU 14 462 ASP 15 463 GLN 16 464 LEU 17 465 VAL 18 466 MET 19 467 VAL 20 468 GLY 21 469 GLN 22 470 ARG 23 471 VAL 24 472 GLU 25 473 PHE 26 474 GLU 27 475 CYS 28 476 GLU 29 477 VAL 30 478 SER 31 479 GLU 32 480 GLU 33 481 GLY 34 482 ALA 35 483 GLN 36 484 VAL 37 485 LYS 38 486 TRP 39 487 LEU 40 488 LYS 41 489 ASP 42 490 GLY 43 491 VAL 44 492 GLU 45 493 LEU 46 494 THR 47 495 ARG 48 496 GLU 49 497 GLU 50 498 THR 51 499 PHE 52 500 LYS 53 501 TYR 54 502 TRP 55 503 PHE 56 504 LYS 57 505 LYS 58 506 ASP 59 507 GLY 60 508 GLN 61 509 ARG 62 510 HIS 63 511 HIS 64 512 LEU 65 513 ILE 66 514 ILE 67 515 ASN 68 516 GLU 69 517 ALA 70 518 MET 71 519 LEU 72 520 GLU 73 521 ASP 74 522 ALA 75 523 GLY 76 524 HIS 77 525 TYR 78 526 ALA 79 527 LEU 80 528 CYS 81 529 THR 82 530 SER 83 531 GLY 84 532 GLY 85 533 GLN 86 534 ALA 87 535 LEU 88 536 ALA 89 537 GLU 90 538 LEU 91 539 ILE 92 540 VAL 93 541 GLN 94 542 GLU 95 543 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 25007 entity 100.00 95 98.95 98.95 4.82e-61 PDB 2MQ0 "Nmr Structure Of The C3 Domain Of Human Cardiac Myosin Binding Protein-c" 100.00 95 98.95 98.95 4.82e-61 PDB 2MQ3 "Nmr Structure Of The C3 Domain Of Human Cardiac Myosin Binding Protein-c With A Hypertrophic Cardiomyopathy-related Mutation R5" 100.00 95 100.00 100.00 1.64e-62 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 Humans 9606 Eukaryota Metazoa Homo sapiens 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 . pET28a 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 phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' $entity 0.8 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 6.5 . pH pressure 1 . atm 'ionic strength' 0.4 . M 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 DSS H 1 'methyl protons' ppm 0 external direct . . . 1.0 DSS C 13 'methyl protons' ppm 0 external indirect . . . 0.25144954 DSS N 15 'methyl protons' ppm 0 external indirect . . . 0.10132916 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' 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 entity _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 1 451 3 HIS HA H 4.666 0 1 2 451 3 HIS HB2 H 3.188 0 2 3 451 3 HIS HB3 H 3.114 0.001 2 4 451 3 HIS HD2 H 6.969 0.001 1 5 451 3 HIS HE1 H 8.026 0.001 1 6 451 3 HIS CA C 56.039 0.025 1 7 451 3 HIS CB C 30.388 0.126 1 8 451 3 HIS CD2 C 119.688 0 1 9 451 3 HIS CE1 C 137.99 0.021 1 10 452 4 MET H H 8.328 0.003 1 11 452 4 MET HE H 2.157 0 1 12 452 4 MET CB C 32.012 0 1 13 452 4 MET CE C 17.793 0 1 14 452 4 MET N N 123.092 0.044 1 15 453 5 PRO HA H 4.316 0.004 1 16 453 5 PRO HB2 H 2.154 0 2 17 453 5 PRO HB3 H 1.667 0.001 2 18 453 5 PRO HG2 H 2.023 0 2 19 453 5 PRO HG3 H 2.023 0 2 20 453 5 PRO HD2 H 3.68 0.008 2 21 453 5 PRO HD3 H 3.798 0.003 2 22 453 5 PRO CA C 62.807 0 1 23 453 5 PRO CB C 32.23 0.01 1 24 453 5 PRO CG C 27.412 0.019 1 25 453 5 PRO CD C 50.548 0.062 1 26 454 6 VAL H H 7.806 0.003 1 27 454 6 VAL HA H 3.762 0.007 1 28 454 6 VAL HB H 2.099 0.008 1 29 454 6 VAL HG1 H 0.939 0.002 2 30 454 6 VAL HG2 H 0.97 0.003 2 31 454 6 VAL CA C 63.093 0.074 1 32 454 6 VAL CB C 32.192 0 1 33 454 6 VAL CG1 C 21.884 0.094 2 34 454 6 VAL CG2 C 21.651 0.104 2 35 454 6 VAL N N 122.113 0.036 1 36 455 7 LEU H H 8.586 0.004 1 37 455 7 LEU HA H 4.459 0.002 1 38 455 7 LEU HB2 H 1.46 0.01 2 39 455 7 LEU HB3 H 1.46 0.01 2 40 455 7 LEU HG H 1.571 0.014 1 41 455 7 LEU HD1 H 0.881 0 2 42 455 7 LEU HD2 H 0.761 0.004 2 43 455 7 LEU CA C 53.133 0.198 1 44 455 7 LEU CB C 43.699 0.027 1 45 455 7 LEU CG C 26.88 0 1 46 455 7 LEU CD1 C 24.79 0.031 2 47 455 7 LEU CD2 C 22.587 0.037 2 48 455 7 LEU N N 129.322 0.052 1 49 456 8 ILE H H 8.519 0.002 1 50 456 8 ILE HA H 4.259 0.005 1 51 456 8 ILE HB H 1.861 0.003 1 52 456 8 ILE HG12 H 0.996 0.007 2 53 456 8 ILE HG13 H 1.291 0.008 2 54 456 8 ILE HG2 H 0.746 0.005 1 55 456 8 ILE HD1 H 0.596 0.002 1 56 456 8 ILE CA C 60.937 0.011 1 57 456 8 ILE CB C 36.86 0.07 1 58 456 8 ILE CG1 C 28.017 0 1 59 456 8 ILE CG2 C 18.171 0.066 1 60 456 8 ILE CD1 C 12.892 0.023 1 61 456 8 ILE N N 120.924 0.042 1 62 457 9 THR H H 8.671 0.002 1 63 457 9 THR HA H 4.297 0.009 1 64 457 9 THR HB H 4.124 0.007 1 65 457 9 THR HG2 H 0.97 0.001 1 66 457 9 THR CA C 62.783 0.026 1 67 457 9 THR CB C 67.927 0.015 1 68 457 9 THR CG2 C 22.817 0.015 1 69 457 9 THR N N 120.896 0.042 1 70 458 10 ARG H H 7.576 0.003 1 71 458 10 ARG HA H 4.931 0.015 1 72 458 10 ARG HB2 H 1.825 0.018 2 73 458 10 ARG HB3 H 1.825 0.018 2 74 458 10 ARG HG2 H 1.248 0 2 75 458 10 ARG HG3 H 1.248 0 2 76 458 10 ARG HD2 H 3.203 0.01 2 77 458 10 ARG HD3 H 3.203 0.01 2 78 458 10 ARG CA C 53.816 0 1 79 458 10 ARG CB C 32.443 0.131 1 80 458 10 ARG CG C 27.303 0 1 81 458 10 ARG CD C 42.83 0.44 1 82 458 10 ARG N N 122.706 0.046 1 83 459 11 PRO HA H 4.315 0.003 1 84 459 11 PRO HB2 H 2.356 0.007 2 85 459 11 PRO HB3 H 2.356 0.007 2 86 459 11 PRO HG2 H 2.045 0.016 2 87 459 11 PRO HG3 H 2.045 0.016 2 88 459 11 PRO HD2 H 3.829 0.006 2 89 459 11 PRO HD3 H 3.657 0.009 2 90 459 11 PRO CA C 62.763 0.15 1 91 459 11 PRO CB C 32.644 0.019 1 92 459 11 PRO CG C 26.829 0.212 1 93 459 11 PRO CD C 51.256 0 1 94 460 12 LEU H H 6.134 0.003 1 95 460 12 LEU HA H 4.575 0.001 1 96 460 12 LEU HB2 H 1.556 0.004 2 97 460 12 LEU HB3 H 1.556 0.004 2 98 460 12 LEU HG H 1.561 0 1 99 460 12 LEU HD1 H 0.755 0.001 2 100 460 12 LEU HD2 H 1.086 0.002 2 101 460 12 LEU CA C 55.114 0.068 1 102 460 12 LEU CB C 45.383 0.067 1 103 460 12 LEU CG C 27.104 0 1 104 460 12 LEU CD1 C 25.716 0 2 105 460 12 LEU CD2 C 24.444 0.074 2 106 460 12 LEU N N 115.406 0.042 1 107 461 13 GLU H H 8.409 0.004 1 108 461 13 GLU HA H 4.826 0.003 1 109 461 13 GLU HB2 H 2.216 0.004 2 110 461 13 GLU HB3 H 1.91 0.007 2 111 461 13 GLU HG2 H 2.393 0.002 2 112 461 13 GLU HG3 H 2.393 0.002 2 113 461 13 GLU CA C 54.846 0.026 1 114 461 13 GLU CB C 32.513 0.094 1 115 461 13 GLU CG C 36.285 0.017 1 116 461 13 GLU N N 120.629 0.033 1 117 462 14 ASP H H 8.603 0.004 1 118 462 14 ASP HA H 5.043 0.003 1 119 462 14 ASP HB2 H 3.038 0.004 1 120 462 14 ASP HB3 H 2.64 0.004 1 121 462 14 ASP CA C 55.551 0.029 1 122 462 14 ASP CB C 41.18 0.021 1 123 462 14 ASP N N 122.487 0.031 1 124 463 15 GLN H H 8.785 0.003 1 125 463 15 GLN HA H 4.687 0.002 1 126 463 15 GLN HB2 H 1.48 0.019 2 127 463 15 GLN HB3 H 2.226 0.002 2 128 463 15 GLN HG2 H 1.833 0.007 2 129 463 15 GLN HG3 H 1.833 0.007 2 130 463 15 GLN HE21 H 6.746 0.006 1 131 463 15 GLN HE22 H 6.562 0.001 1 132 463 15 GLN CA C 54.383 0.065 1 133 463 15 GLN CB C 33.212 0.03 1 134 463 15 GLN CG C 31.875 0 1 135 463 15 GLN N N 117.119 0.049 1 136 463 15 GLN NE2 N 113.236 0.021 1 137 464 16 LEU H H 8.42 0.003 1 138 464 16 LEU HA H 5.337 0.016 1 139 464 16 LEU HB2 H 1.487 0.002 1 140 464 16 LEU HB3 H 1.686 0.008 1 141 464 16 LEU HG H 1.399 0.009 1 142 464 16 LEU HD1 H 0.854 0.006 2 143 464 16 LEU HD2 H 0.787 0.003 2 144 464 16 LEU CA C 54.511 0.156 1 145 464 16 LEU CB C 44.048 0.062 1 146 464 16 LEU CG C 28.055 0.07 1 147 464 16 LEU CD1 C 24.933 0.056 1 148 464 16 LEU CD2 C 24.811 0 1 149 464 16 LEU N N 127.523 0.041 1 150 465 17 VAL H H 8.73 0.004 1 151 465 17 VAL HA H 4.796 0.003 1 152 465 17 VAL HB H 2.201 0.005 1 153 465 17 VAL HG1 H 0.68 0.004 2 154 465 17 VAL HG2 H 0.818 0.003 2 155 465 17 VAL CA C 58.546 0.072 1 156 465 17 VAL CB C 36.136 0 1 157 465 17 VAL CG1 C 19.31 0.039 1 158 465 17 VAL CG2 C 21.427 0.078 1 159 465 17 VAL N N 119.244 0.042 1 160 466 18 MET H H 8.099 0.003 1 161 466 18 MET HA H 5.269 0.003 1 162 466 18 MET HB2 H 2.039 0.008 2 163 466 18 MET HB3 H 1.833 0.003 2 164 466 18 MET HG2 H 2.663 0.008 2 165 466 18 MET HG3 H 2.546 0.012 2 166 466 18 MET HE H 2.012 0 1 167 466 18 MET CA C 52.842 0.075 1 168 466 18 MET CB C 33.563 0.069 1 169 466 18 MET CG C 32.306 0.016 1 170 466 18 MET CE C 17.021 0 1 171 466 18 MET N N 119.234 0.043 1 172 467 19 VAL H H 7.917 0.004 1 173 467 19 VAL HA H 3.457 0.003 1 174 467 19 VAL HB H 1.966 0.007 1 175 467 19 VAL HG1 H 1.039 0.008 2 176 467 19 VAL HG2 H 1.082 0.007 2 177 467 19 VAL CA C 64.434 0.066 1 178 467 19 VAL CB C 32.22 0.059 1 179 467 19 VAL CG1 C 23.21 0.053 2 180 467 19 VAL CG2 C 21.363 0.02 2 181 467 19 VAL N N 119.519 0.04 1 182 468 20 GLY H H 9.845 0.002 1 183 468 20 GLY HA2 H 3.497 0.017 1 184 468 20 GLY HA3 H 4.438 0.014 1 185 468 20 GLY CA C 44.814 0.084 1 186 468 20 GLY N N 115.365 0.041 1 187 469 21 GLN H H 7.984 0.002 1 188 469 21 GLN HA H 4.433 0.002 1 189 469 21 GLN HB2 H 2.163 0.002 1 190 469 21 GLN HB3 H 2.281 0.005 1 191 469 21 GLN HG2 H 2.482 0.003 2 192 469 21 GLN HG3 H 2.482 0.003 2 193 469 21 GLN HE21 H 7.024 0.001 2 194 469 21 GLN HE22 H 7.73 0.001 2 195 469 21 GLN CA C 55.841 0.03 1 196 469 21 GLN CB C 30.198 0.06 1 197 469 21 GLN CG C 34.82 0.024 1 198 469 21 GLN N N 120.329 0.044 1 199 469 21 GLN NE2 N 113.133 0.01 1 200 470 22 ARG H H 8.138 0.002 1 201 470 22 ARG HA H 4.603 0.002 1 202 470 22 ARG HB2 H 1.621 0.006 1 203 470 22 ARG HB3 H 1.865 0.003 1 204 470 22 ARG HG2 H 1.362 0.005 2 205 470 22 ARG HG3 H 1.362 0.005 2 206 470 22 ARG HD2 H 3.173 0.007 2 207 470 22 ARG HD3 H 3.173 0.007 2 208 470 22 ARG HE H 7.396 0 1 209 470 22 ARG CA C 55.873 0.095 1 210 470 22 ARG CB C 31.614 0.046 1 211 470 22 ARG CG C 27.676 0.097 1 212 470 22 ARG CD C 43.835 0.033 1 213 470 22 ARG N N 122.94 0.028 1 214 470 22 ARG NE N 85.189 0 1 215 471 23 VAL H H 8.869 0.003 1 216 471 23 VAL HA H 4.135 0.002 1 217 471 23 VAL HB H 1.725 0.006 1 218 471 23 VAL HG1 H 0.779 0.004 2 219 471 23 VAL HG2 H 0.343 0.004 2 220 471 23 VAL CA C 60.424 0.023 1 221 471 23 VAL CB C 34.725 0.036 1 222 471 23 VAL CG1 C 22.846 0.059 2 223 471 23 VAL CG2 C 21.217 0.016 2 224 471 23 VAL N N 127.1 0.047 1 225 472 24 GLU H H 8.601 0.004 1 226 472 24 GLU HA H 5.096 0.005 1 227 472 24 GLU HB2 H 1.851 0 2 228 472 24 GLU HB3 H 1.78 0.002 2 229 472 24 GLU HG2 H 2.049 0.001 2 230 472 24 GLU HG3 H 2.049 0.001 2 231 472 24 GLU CA C 54.644 0.115 1 232 472 24 GLU CB C 32.89 0.033 1 233 472 24 GLU CG C 36.086 0.046 1 234 472 24 GLU N N 126.22 0.035 1 235 473 25 PHE H H 9.275 0.002 1 236 473 25 PHE HA H 4.747 0.001 1 237 473 25 PHE HB2 H 3.207 0.002 2 238 473 25 PHE HB3 H 2.824 0.001 2 239 473 25 PHE HD1 H 6.731 0.002 1 240 473 25 PHE HD2 H 6.731 0.002 1 241 473 25 PHE CA C 57.513 0 1 242 473 25 PHE CB C 41.975 0.02 1 243 473 25 PHE CD1 C 128.519 0 1 244 473 25 PHE CD2 C 128.519 0 1 245 473 25 PHE N N 125.641 0.049 1 246 474 26 GLU H H 8.452 0.002 1 247 474 26 GLU HA H 5.369 0.002 1 248 474 26 GLU HB2 H 1.67 0 2 249 474 26 GLU HB3 H 1.67 0 2 250 474 26 GLU HG2 H 1.753 0.007 2 251 474 26 GLU HG3 H 1.753 0.007 2 252 474 26 GLU CA C 54.976 0.05 1 253 474 26 GLU CB C 32.849 0 1 254 474 26 GLU CG C 35.899 0.035 1 255 474 26 GLU N N 120.663 0.027 1 256 475 27 CYS H H 9.015 0.005 1 257 475 27 CYS HA H 4.818 0.001 1 258 475 27 CYS HB2 H 3.114 0.003 2 259 475 27 CYS HB3 H 2.618 0.005 2 260 475 27 CYS CA C 56.706 0.03 1 261 475 27 CYS CB C 30.937 0.076 1 262 475 27 CYS N N 121.477 0.04 1 263 476 28 GLU H H 8.574 0.003 1 264 476 28 GLU HA H 5.522 0.002 1 265 476 28 GLU HB2 H 1.823 0.004 2 266 476 28 GLU HB3 H 1.823 0.004 2 267 476 28 GLU HG2 H 2.06 0.016 1 268 476 28 GLU HG3 H 2.354 0.004 1 269 476 28 GLU CA C 55.076 0.112 1 270 476 28 GLU CB C 33.796 0.057 1 271 476 28 GLU CG C 38 0.039 1 272 476 28 GLU N N 123.383 0.062 1 273 477 29 VAL H H 8.739 0.004 1 274 477 29 VAL HA H 5.43 0.008 1 275 477 29 VAL HB H 2.25 0.002 1 276 477 29 VAL HG1 H 0.664 0.003 2 277 477 29 VAL HG2 H 1.063 0.003 2 278 477 29 VAL CA C 58.827 0.08 1 279 477 29 VAL CB C 34.087 0 1 280 477 29 VAL CG1 C 21.984 0.043 1 281 477 29 VAL CG2 C 19.476 0.028 1 282 477 29 VAL N N 116.481 0.042 1 283 478 30 SER H H 8.779 0.001 1 284 478 30 SER HA H 4.072 0.003 1 285 478 30 SER HB2 H 3.726 0.002 2 286 478 30 SER HB3 H 3.726 0.002 2 287 478 30 SER CA C 60.984 0.144 1 288 478 30 SER CB C 63.568 0.104 1 289 478 30 SER N N 111.234 0.036 1 290 479 31 GLU H H 6.8 0.004 1 291 479 31 GLU HA H 4.872 0.001 1 292 479 31 GLU HB2 H 1.766 0.017 2 293 479 31 GLU HB3 H 1.766 0.017 2 294 479 31 GLU HG2 H 2.269 0.011 2 295 479 31 GLU HG3 H 2.269 0.011 2 296 479 31 GLU CA C 54.615 0.041 1 297 479 31 GLU CB C 33.654 0.356 1 298 479 31 GLU CG C 35.675 0.041 1 299 479 31 GLU N N 116.983 0.039 1 300 480 32 GLU H H 9.243 0.002 1 301 480 32 GLU HA H 4.405 0.007 1 302 480 32 GLU HB2 H 2.01 0 2 303 480 32 GLU HB3 H 2.01 0 2 304 480 32 GLU HG2 H 2.251 0 2 305 480 32 GLU HG3 H 2.251 0 2 306 480 32 GLU CA C 57.861 0 1 307 480 32 GLU CB C 29.787 0 1 308 480 32 GLU CG C 36.474 0.088 1 309 480 32 GLU N N 124.422 0.037 1 310 481 33 GLY HA2 H 3.983 0 2 311 481 33 GLY HA3 H 3.891 0.001 2 312 481 33 GLY CA C 45.916 0.05 1 313 482 34 ALA H H 7.449 0.002 1 314 482 34 ALA HA H 4.513 0 1 315 482 34 ALA HB H 1.371 0.016 1 316 482 34 ALA CA C 52.243 0 1 317 482 34 ALA CB C 20.653 0.02 1 318 482 34 ALA N N 121.277 0.048 1 319 483 35 GLN H H 8.541 0.025 1 320 483 35 GLN HA H 4.481 0.008 1 321 483 35 GLN HB2 H 2.018 0.005 2 322 483 35 GLN HB3 H 2.018 0.005 2 323 483 35 GLN HG2 H 2.435 0 2 324 483 35 GLN HG3 H 2.386 0.008 2 325 483 35 GLN HE21 H 6.91 0.001 2 326 483 35 GLN HE22 H 7.55 0.002 2 327 483 35 GLN CA C 55.471 0.057 1 328 483 35 GLN CB C 28.077 0 1 329 483 35 GLN CG C 33.775 0.031 1 330 483 35 GLN N N 121.318 0.045 1 331 483 35 GLN NE2 N 112.956 0.038 1 332 484 36 VAL H H 8.283 0.003 1 333 484 36 VAL HA H 4.919 0.004 1 334 484 36 VAL HB H 1.449 0.002 1 335 484 36 VAL HG1 H 0.048 0.008 2 336 484 36 VAL HG2 H 0.314 0.006 2 337 484 36 VAL CA C 58.491 0.085 1 338 484 36 VAL CB C 34.518 0 1 339 484 36 VAL CG1 C 19.736 0.066 1 340 484 36 VAL CG2 C 17.59 0.068 1 341 484 36 VAL N N 118.395 0.041 1 342 485 37 LYS H H 8.039 0.005 1 343 485 37 LYS HA H 4.594 0.005 1 344 485 37 LYS HB2 H 1.514 0.003 2 345 485 37 LYS HB3 H 1.514 0.003 2 346 485 37 LYS HG2 H 1.289 0.004 2 347 485 37 LYS HG3 H 1.289 0.004 2 348 485 37 LYS HD2 H 1.521 0.002 2 349 485 37 LYS HD3 H 1.521 0.002 2 350 485 37 LYS HE2 H 2.861 0.003 2 351 485 37 LYS HE3 H 2.861 0.003 2 352 485 37 LYS CA C 55.038 0.105 1 353 485 37 LYS CB C 36.678 0.178 1 354 485 37 LYS CG C 24.5 0.006 1 355 485 37 LYS CD C 29.409 0.045 1 356 485 37 LYS CE C 41.956 0 1 357 485 37 LYS N N 119.957 0.04 1 358 486 38 TRP H H 8.767 0.003 1 359 486 38 TRP HA H 5.608 0.003 1 360 486 38 TRP HB2 H 2.969 0.004 1 361 486 38 TRP HB3 H 3.104 0.003 1 362 486 38 TRP HD1 H 6.759 0.004 1 363 486 38 TRP HE1 H 10.418 0.002 1 364 486 38 TRP HE3 H 7.399 0.007 1 365 486 38 TRP HZ2 H 7.099 0.002 1 366 486 38 TRP HZ3 H 7.407 0.002 1 367 486 38 TRP HH2 H 6.712 0.002 1 368 486 38 TRP CA C 55.766 0.068 1 369 486 38 TRP CB C 32.033 0.038 1 370 486 38 TRP CD1 C 127.529 0 1 371 486 38 TRP CE3 C 120.499 0 1 372 486 38 TRP CZ2 C 114.654 0 1 373 486 38 TRP CZ3 C 121.183 0 1 374 486 38 TRP CH2 C 123.481 0 1 375 486 38 TRP N N 123.677 0.047 1 376 486 38 TRP NE1 N 128.831 0.013 1 377 487 39 LEU H H 9.599 0.005 1 378 487 39 LEU HA H 5.199 0.003 1 379 487 39 LEU HB2 H 1.643 0.008 1 380 487 39 LEU HB3 H 1.075 0.004 1 381 487 39 LEU HG H 1.403 0.007 1 382 487 39 LEU HD1 H 0.629 0.005 2 383 487 39 LEU HD2 H 0.697 0.008 2 384 487 39 LEU CA C 53.645 0.061 1 385 487 39 LEU CB C 46.241 0.01 1 386 487 39 LEU CG C 27.925 0.043 1 387 487 39 LEU CD1 C 24.283 0.081 2 388 487 39 LEU CD2 C 25.734 0.102 2 389 487 39 LEU N N 121.292 0.043 1 390 488 40 LYS H H 8.702 0.004 1 391 488 40 LYS HA H 4.448 0.007 1 392 488 40 LYS HB2 H 1.545 0.009 2 393 488 40 LYS HB3 H 1.239 0.007 2 394 488 40 LYS HG2 H 0.663 0.005 1 395 488 40 LYS HG3 H 0.254 0.01 1 396 488 40 LYS HD2 H 1.398 0.003 1 397 488 40 LYS HD3 H 1.604 0.016 1 398 488 40 LYS HE2 H 2.62 0.009 2 399 488 40 LYS HE3 H 3.042 0.003 2 400 488 40 LYS CA C 55.221 0.015 1 401 488 40 LYS CB C 35.636 0.089 1 402 488 40 LYS CG C 25.513 0.091 1 403 488 40 LYS CE C 43.555 0.061 1 404 488 40 LYS N N 119.097 0.036 1 405 489 41 ASP H H 9.895 0.005 1 406 489 41 ASP HA H 4.377 0.004 1 407 489 41 ASP HB2 H 2.926 0.009 2 408 489 41 ASP HB3 H 2.675 0.004 2 409 489 41 ASP CA C 55.843 0.017 1 410 489 41 ASP CB C 40.211 0.125 1 411 489 41 ASP N N 130.255 0.041 1 412 490 42 GLY H H 8.673 0.006 1 413 490 42 GLY HA2 H 4.184 0.001 2 414 490 42 GLY HA3 H 3.468 0.001 2 415 490 42 GLY CA C 45.394 0 1 416 490 42 GLY N N 101.682 0.034 1 417 491 43 VAL H H 7.954 0.005 1 418 491 43 VAL HA H 4.197 0.002 1 419 491 43 VAL HB H 2.156 0.002 1 420 491 43 VAL HG1 H 1.057 0.003 2 421 491 43 VAL HG2 H 0.967 0.006 2 422 491 43 VAL CA C 61.597 0.027 1 423 491 43 VAL CB C 33.598 0 1 424 491 43 VAL CG1 C 21.179 0.015 1 425 491 43 VAL CG2 C 21.179 0.015 1 426 491 43 VAL N N 123.371 0.027 1 427 492 44 GLU H H 8.781 0.004 1 428 492 44 GLU HA H 4.41 0.013 1 429 492 44 GLU HB2 H 1.94 0.004 2 430 492 44 GLU HB3 H 1.94 0.004 2 431 492 44 GLU HG2 H 2.318 0.002 2 432 492 44 GLU HG3 H 2.318 0.002 2 433 492 44 GLU CA C 57.649 0.044 1 434 492 44 GLU CB C 29.242 0.006 1 435 492 44 GLU CG C 36.396 0.038 1 436 492 44 GLU N N 127.934 0.039 1 437 493 45 LEU H H 8.934 0.002 1 438 493 45 LEU HA H 4.591 0.006 1 439 493 45 LEU HB2 H 1.841 0.007 2 440 493 45 LEU HB3 H 1.445 0.003 2 441 493 45 LEU HG H 1.608 0.014 1 442 493 45 LEU HD1 H 0.569 0.004 2 443 493 45 LEU HD2 H 0.734 0.003 2 444 493 45 LEU CA C 54.628 0.158 1 445 493 45 LEU CB C 41.823 0.04 1 446 493 45 LEU CG C 26.678 0.132 1 447 493 45 LEU CD1 C 21.895 0.35 2 448 493 45 LEU CD2 C 25.744 0.026 2 449 493 45 LEU N N 127.787 0.047 1 450 494 46 THR H H 8.338 0.002 1 451 494 46 THR HA H 4.238 0 1 452 494 46 THR HG2 H 1.374 0 1 453 494 46 THR CA C 61.209 0.15 1 454 494 46 THR CB C 70.42 0.197 1 455 494 46 THR CG2 C 21.561 0.017 1 456 494 46 THR N N 114.564 0.043 1 457 495 47 ARG H H 8.58 0.021 1 458 495 47 ARG HA H 4.421 0.008 1 459 495 47 ARG HB2 H 2.003 0.002 2 460 495 47 ARG HB3 H 1.845 0.006 2 461 495 47 ARG HG2 H 1.705 0 2 462 495 47 ARG HG3 H 1.62 0 2 463 495 47 ARG HD2 H 3.206 0.004 2 464 495 47 ARG HD3 H 3.206 0.004 2 465 495 47 ARG CA C 56.805 0.011 1 466 495 47 ARG CB C 30.014 0.242 1 467 495 47 ARG CG C 27.276 0.096 1 468 495 47 ARG CD C 43.308 0.003 1 469 495 47 ARG N N 121.286 0.052 1 470 496 48 GLU H H 8.304 0.003 1 471 496 48 GLU HA H 4.341 0 1 472 496 48 GLU HB2 H 2.195 0.008 2 473 496 48 GLU HB3 H 2.015 0.002 2 474 496 48 GLU HG2 H 2.352 0.002 2 475 496 48 GLU HG3 H 2.352 0.002 2 476 496 48 GLU CA C 57.093 0.033 1 477 496 48 GLU CB C 29.927 0.741 1 478 496 48 GLU CG C 36.496 0.009 1 479 496 48 GLU N N 120.07 0.04 1 480 497 49 GLU H H 8.181 0.001 1 481 497 49 GLU HA H 4.39 0.005 1 482 497 49 GLU HB2 H 2.05 0.005 2 483 497 49 GLU HB3 H 2.05 0.005 2 484 497 49 GLU HG2 H 2.242 0.008 2 485 497 49 GLU HG3 H 2.194 0 2 486 497 49 GLU CA C 56.781 0.071 1 487 497 49 GLU CB C 29.722 0 1 488 497 49 GLU CG C 36.523 0.001 1 489 497 49 GLU N N 120.611 0.03 1 490 498 50 THR H H 8.077 0.003 1 491 498 50 THR HA H 4.519 0.007 1 492 498 50 THR HB H 4.312 0.002 1 493 498 50 THR HG2 H 1.198 0.005 1 494 498 50 THR CA C 61.768 0.026 1 495 498 50 THR CB C 69.893 0.011 1 496 498 50 THR CG2 C 21.595 0.18 1 497 498 50 THR N N 113.761 0.025 1 498 499 51 PHE H H 8.089 0.002 1 499 499 51 PHE HA H 4.571 0.01 1 500 499 51 PHE HB2 H 3.214 0 1 501 499 51 PHE HB3 H 3.148 0.003 1 502 499 51 PHE HD1 H 7.273 0.001 3 503 499 51 PHE HD2 H 7.267 0.002 3 504 499 51 PHE HE1 H 7.361 0.032 3 505 499 51 PHE HE2 H 7.367 0.028 3 506 499 51 PHE CA C 58.469 0.057 1 507 499 51 PHE CB C 38.648 0.009 1 508 499 51 PHE CD1 C 131.941 0 1 509 499 51 PHE CD2 C 131.941 0 1 510 499 51 PHE CE1 C 129.988 0 1 511 499 51 PHE CE2 C 129.988 0 1 512 499 51 PHE N N 119.315 0.03 1 513 500 52 LYS H H 8.1 0.002 1 514 500 52 LYS HA H 4.146 0.001 1 515 500 52 LYS HB2 H 1.628 0.003 2 516 500 52 LYS HB3 H 1.628 0.003 2 517 500 52 LYS HG2 H 1.034 0.004 2 518 500 52 LYS HG3 H 1.034 0.004 2 519 500 52 LYS HD2 H 1.458 0.005 2 520 500 52 LYS HD3 H 1.458 0.005 2 521 500 52 LYS HE2 H 2.862 0.004 2 522 500 52 LYS HE3 H 3.003 0.001 2 523 500 52 LYS CA C 57.814 0.051 1 524 500 52 LYS CB C 33.603 0.094 1 525 500 52 LYS CG C 24.25 0.055 1 526 500 52 LYS CD C 28.586 0.043 1 527 500 52 LYS CE C 41.665 0.168 1 528 500 52 LYS N N 120.851 0.044 1 529 501 53 TYR H H 7.259 0.003 1 530 501 53 TYR HA H 4.782 0.007 1 531 501 53 TYR HB2 H 3.234 0.003 2 532 501 53 TYR HB3 H 3.234 0.003 2 533 501 53 TYR HD1 H 6.866 0.009 1 534 501 53 TYR HD2 H 6.866 0.009 1 535 501 53 TYR HE1 H 6.693 0 3 536 501 53 TYR HE2 H 6.694 0 3 537 501 53 TYR CA C 55.002 0 1 538 501 53 TYR CB C 41.643 0 1 539 501 53 TYR CD1 C 133.284 0 1 540 501 53 TYR CD2 C 133.284 0 1 541 501 53 TYR CE1 C 116.85 0 3 542 501 53 TYR CE2 C 116.923 0 3 543 501 53 TYR N N 114.551 0.04 1 544 502 54 TRP H H 8.399 0.003 1 545 502 54 TRP HA H 5.351 0.001 1 546 502 54 TRP HB2 H 2.641 0.009 2 547 502 54 TRP HB3 H 2.542 0.001 2 548 502 54 TRP HD1 H 7.025 0.002 1 549 502 54 TRP HE1 H 10.016 0.002 1 550 502 54 TRP HZ2 H 7.463 0.014 1 551 502 54 TRP HH2 H 7.14 0.003 1 552 502 54 TRP CA C 55.377 0.022 1 553 502 54 TRP CB C 30.599 0.029 1 554 502 54 TRP CD1 C 126.804 0 1 555 502 54 TRP CZ2 C 114.477 0.034 1 556 502 54 TRP CH2 C 124.173 0.004 1 557 502 54 TRP N N 119.304 0.041 1 558 502 54 TRP NE1 N 129.585 0.012 1 559 503 55 PHE H H 8.84 0.002 1 560 503 55 PHE HA H 5.382 0.002 1 561 503 55 PHE HB2 H 3.224 0.003 2 562 503 55 PHE HB3 H 3.003 0.002 2 563 503 55 PHE HD1 H 7.039 0 3 564 503 55 PHE HD2 H 7.049 0.001 3 565 503 55 PHE HE1 H 7.103 0.004 3 566 503 55 PHE HE2 H 6.913 0 3 567 503 55 PHE CA C 54.961 0.146 1 568 503 55 PHE CB C 41.607 0.079 1 569 503 55 PHE CD1 C 131.341 0 1 570 503 55 PHE CD2 C 131.341 0 1 571 503 55 PHE CE1 C 132.294 0 1 572 503 55 PHE CE2 C 132.294 0 1 573 503 55 PHE N N 119.216 0.037 1 574 504 56 LYS H H 8.87 0.003 1 575 504 56 LYS HA H 4.887 0.002 1 576 504 56 LYS HB2 H 1.513 0.009 2 577 504 56 LYS HB3 H 1.672 0.008 2 578 504 56 LYS HG2 H 1.164 0.002 2 579 504 56 LYS HG3 H 1.23 0.009 2 580 504 56 LYS HD2 H 1.263 0.022 2 581 504 56 LYS HD3 H 1.263 0.022 2 582 504 56 LYS HE2 H 2.449 0.005 2 583 504 56 LYS HE3 H 2.449 0.005 2 584 504 56 LYS CA C 55.586 0.274 1 585 504 56 LYS CB C 36.415 0.065 1 586 504 56 LYS CG C 24.825 0.033 1 587 504 56 LYS CD C 29.159 0.109 1 588 504 56 LYS CE C 41.429 0.051 1 589 504 56 LYS N N 120.145 0.054 1 590 505 57 LYS H H 8.838 0.002 1 591 505 57 LYS HA H 4.901 0.012 1 592 505 57 LYS HB2 H 1.852 0 2 593 505 57 LYS HB3 H 1.719 0 2 594 505 57 LYS HG2 H 1.252 0.004 2 595 505 57 LYS HG3 H 1.252 0.004 2 596 505 57 LYS HD2 H 1.449 0.001 2 597 505 57 LYS HD3 H 1.449 0.001 2 598 505 57 LYS HE2 H 3.207 0 2 599 505 57 LYS HE3 H 3.207 0 2 600 505 57 LYS CA C 55.352 0.017 1 601 505 57 LYS CB C 34.907 0.041 1 602 505 57 LYS CG C 24.212 0.099 1 603 505 57 LYS CD C 29.767 0.023 1 604 505 57 LYS CE C 42.199 0.252 1 605 505 57 LYS N N 126.17 0.026 1 606 506 58 ASP H H 8.947 0.003 1 607 506 58 ASP HA H 4.839 0 1 608 506 58 ASP HB2 H 2.791 0.004 2 609 506 58 ASP HB3 H 2.454 0.002 2 610 506 58 ASP CA C 52.564 0.008 1 611 506 58 ASP CB C 41.961 0.009 1 612 506 58 ASP N N 125.883 0.038 1 613 507 59 GLY H H 9.004 0.003 1 614 507 59 GLY HA2 H 4.145 0.005 2 615 507 59 GLY HA3 H 3.72 0.005 2 616 507 59 GLY CA C 47.615 0.064 1 617 507 59 GLY N N 114.432 0.05 1 618 508 60 GLN H H 9.448 0.002 1 619 508 60 GLN HA H 4.119 0.006 1 620 508 60 GLN HB2 H 2.062 0.008 1 621 508 60 GLN HB3 H 2.242 0.004 1 622 508 60 GLN HG2 H 2.976 0.007 2 623 508 60 GLN HG3 H 2.976 0.007 2 624 508 60 GLN HE21 H 7.724 0.001 1 625 508 60 GLN HE22 H 6.844 0.001 1 626 508 60 GLN CA C 57.237 0.025 1 627 508 60 GLN CB C 29.867 0.038 1 628 508 60 GLN CG C 36.09 0.019 1 629 508 60 GLN N N 128.557 0.052 1 630 508 60 GLN NE2 N 110.509 0.015 1 631 509 61 ARG H H 8.215 0.004 1 632 509 61 ARG HA H 4.986 0.004 1 633 509 61 ARG HB2 H 2.134 0.004 2 634 509 61 ARG HB3 H 1.978 0.009 2 635 509 61 ARG HG2 H 1.736 0.003 2 636 509 61 ARG HG3 H 1.555 0.001 2 637 509 61 ARG HD2 H 3.312 0.005 2 638 509 61 ARG HD3 H 3.312 0.005 2 639 509 61 ARG HE H 7.59 0 1 640 509 61 ARG CA C 56.146 0 1 641 509 61 ARG CB C 32.012 0.062 1 642 509 61 ARG CG C 28.014 0.095 1 643 509 61 ARG CD C 43.514 0.047 1 644 509 61 ARG N N 120.332 0.04 1 645 509 61 ARG NE N 85.183 0 1 646 510 62 HIS H H 8.786 0.004 1 647 510 62 HIS HA H 5.136 0.005 1 648 510 62 HIS HB2 H 2.714 0.005 1 649 510 62 HIS HB3 H 3.4 0.007 1 650 510 62 HIS HD2 H 6.808 0.002 1 651 510 62 HIS HE1 H 7.705 0 1 652 510 62 HIS CA C 56.449 0.059 1 653 510 62 HIS CB C 35.29 0.077 1 654 510 62 HIS CD2 C 116.778 0 1 655 510 62 HIS CE1 C 137.94 0 1 656 510 62 HIS N N 122.773 0.041 1 657 511 63 HIS H H 9.269 0.004 1 658 511 63 HIS HA H 6.075 0.002 1 659 511 63 HIS HB2 H 2.844 0.005 1 660 511 63 HIS HB3 H 3.027 0.006 1 661 511 63 HIS HD2 H 6.636 0.002 1 662 511 63 HIS HE1 H 7.73 0 1 663 511 63 HIS CA C 53.818 0.042 1 664 511 63 HIS CB C 33.422 0.039 1 665 511 63 HIS CD2 C 123.751 0 1 666 511 63 HIS CE1 C 138.255 0 1 667 511 63 HIS N N 119.128 0.04 1 668 512 64 LEU H H 8.345 0.002 1 669 512 64 LEU HA H 4.384 0.005 1 670 512 64 LEU HB2 H -0.797 0.008 1 671 512 64 LEU HB3 H 0.642 0.012 1 672 512 64 LEU HG H 0.845 0.008 1 673 512 64 LEU HD1 H 0.101 0.008 2 674 512 64 LEU HD2 H 0.325 0.008 2 675 512 64 LEU CA C 54.196 0 1 676 512 64 LEU CB C 42.275 0.052 1 677 512 64 LEU CG C 27.653 0 1 678 512 64 LEU CD1 C 23.962 0.092 1 679 512 64 LEU CD2 C 26.315 0.122 1 680 512 64 LEU N N 125.504 0.051 1 681 513 65 ILE H H 8.776 0.003 1 682 513 65 ILE HA H 4.907 0.002 1 683 513 65 ILE HB H 0.843 0 1 684 513 65 ILE HG12 H 0.904 0.002 1 685 513 65 ILE HG13 H 1.054 0.005 1 686 513 65 ILE HG2 H 0.593 0.003 1 687 513 65 ILE HD1 H 0.353 0.005 1 688 513 65 ILE CA C 59.524 0.005 1 689 513 65 ILE CB C 40.044 0 1 690 513 65 ILE CG1 C 29.54 0.224 1 691 513 65 ILE CG2 C 18.704 0.058 1 692 513 65 ILE CD1 C 14.707 0.081 1 693 513 65 ILE N N 127.867 0.052 1 694 514 66 ILE H H 8.777 0.003 1 695 514 66 ILE HA H 4.354 0.005 1 696 514 66 ILE HB H 1.559 0.005 1 697 514 66 ILE HG12 H 1.39 0 2 698 514 66 ILE HG13 H 0.899 0.007 2 699 514 66 ILE HG2 H 0.751 0.002 1 700 514 66 ILE HD1 H 0.693 0.004 1 701 514 66 ILE CA C 60.058 0.037 1 702 514 66 ILE CB C 39.802 0.19 1 703 514 66 ILE CG1 C 27.069 0.054 1 704 514 66 ILE CG2 C 17.051 0.047 1 705 514 66 ILE CD1 C 13.915 0.051 1 706 514 66 ILE N N 125.882 0.042 1 707 515 67 ASN H H 8.068 0.004 1 708 515 67 ASN HA H 4.277 0.004 1 709 515 67 ASN HB2 H 2.687 0.001 2 710 515 67 ASN HB3 H 2.687 0.001 2 711 515 67 ASN HD21 H 7.316 0.006 1 712 515 67 ASN HD22 H 6.485 0.002 1 713 515 67 ASN CA C 57.166 0.033 1 714 515 67 ASN CB C 38.944 0.095 1 715 515 67 ASN N N 124.27 0.039 1 716 515 67 ASN ND2 N 112.808 0.007 1 717 516 68 GLU H H 8.32 0.003 1 718 516 68 GLU HA H 3.841 0.003 1 719 516 68 GLU HB2 H 1.818 0.002 2 720 516 68 GLU HB3 H 1.818 0.002 2 721 516 68 GLU HG2 H 2.12 0.003 2 722 516 68 GLU HG3 H 2.12 0.003 2 723 516 68 GLU CA C 55.032 0.149 1 724 516 68 GLU CB C 31.03 0.079 1 725 516 68 GLU CG C 36.401 0.031 1 726 516 68 GLU N N 117.624 0.049 1 727 517 69 ALA H H 8.735 0.004 1 728 517 69 ALA HA H 4.186 0.001 1 729 517 69 ALA HB H 1.294 0.003 1 730 517 69 ALA CA C 53.726 0.263 1 731 517 69 ALA CB C 18.902 0.039 1 732 517 69 ALA N N 125.884 0.041 1 733 518 70 MET H H 9.831 0.007 1 734 518 70 MET HA H 4.888 0.003 1 735 518 70 MET HB2 H 2.41 0.007 2 736 518 70 MET HB3 H 1.831 0.001 2 737 518 70 MET HG2 H 2.837 0.011 2 738 518 70 MET HG3 H 2.637 0.006 2 739 518 70 MET HE H 2.136 0 1 740 518 70 MET CA C 53.006 0.052 1 741 518 70 MET CB C 36.535 0 1 742 518 70 MET CG C 32.362 0.02 1 743 518 70 MET CE C 16.975 0 1 744 518 70 MET N N 123.09 0.045 1 745 519 71 LEU H H 9.108 0.002 1 746 519 71 LEU HA H 3.846 0.002 1 747 519 71 LEU HB2 H 1.752 0.014 1 748 519 71 LEU HB3 H 1.545 0.006 1 749 519 71 LEU HG H 1.691 0 1 750 519 71 LEU HD1 H 0.989 0.007 2 751 519 71 LEU HD2 H 0.806 0.007 2 752 519 71 LEU CA C 59.407 0.17 1 753 519 71 LEU CB C 40.967 0.04 1 754 519 71 LEU CG C 26.969 0 1 755 519 71 LEU CD1 C 25.175 0.094 2 756 519 71 LEU CD2 C 22.913 0.013 2 757 519 71 LEU N N 123.171 0.044 1 758 520 72 GLU H H 9.118 0.002 1 759 520 72 GLU HA H 4.257 0.003 1 760 520 72 GLU HB2 H 2.121 0.003 2 761 520 72 GLU HB3 H 2.121 0.003 2 762 520 72 GLU HG2 H 2.253 0 2 763 520 72 GLU HG3 H 2.359 0.001 2 764 520 72 GLU CA C 58.537 0.069 1 765 520 72 GLU CB C 28.123 0 1 766 520 72 GLU CG C 36.407 0 1 767 520 72 GLU N N 115.409 0.036 1 768 521 73 ASP H H 8.114 0.003 1 769 521 73 ASP HA H 4.692 0.001 1 770 521 73 ASP HB2 H 2.936 0.007 2 771 521 73 ASP HB3 H 2.671 0.004 2 772 521 73 ASP CA C 56.134 0.313 1 773 521 73 ASP CB C 41.053 0.05 1 774 521 73 ASP N N 117.154 0.04 1 775 522 74 ALA H H 7.572 0.003 1 776 522 74 ALA HA H 4.159 0.005 1 777 522 74 ALA HB H 1.691 0.001 1 778 522 74 ALA CA C 53.689 0.116 1 779 522 74 ALA CB C 19.915 0.022 1 780 522 74 ALA N N 123.368 0.05 1 781 523 75 GLY H H 8.509 0.006 1 782 523 75 GLY HA2 H 4.64 0.001 1 783 523 75 GLY HA3 H 4.035 0.008 1 784 523 75 GLY CA C 45.093 0.012 1 785 523 75 GLY N N 107.946 0.047 1 786 524 76 HIS H H 9.142 0.002 1 787 524 76 HIS HA H 5.29 0.002 1 788 524 76 HIS HB2 H 3.173 0.005 2 789 524 76 HIS HB3 H 2.989 0 2 790 524 76 HIS HD2 H 7.09 0.001 1 791 524 76 HIS HE1 H 8.156 0 1 792 524 76 HIS CA C 56.034 0.056 1 793 524 76 HIS CB C 30.145 0.092 1 794 524 76 HIS CD2 C 120.194 0 1 795 524 76 HIS CE1 C 137.514 0 1 796 524 76 HIS N N 119.84 0.046 1 797 525 77 TYR H H 9.59 0.007 1 798 525 77 TYR HA H 5.218 0.008 1 799 525 77 TYR HB2 H 2.18 0.008 1 800 525 77 TYR HB3 H 2.271 0.006 1 801 525 77 TYR HD1 H 6.862 0.012 1 802 525 77 TYR HD2 H 6.862 0.012 1 803 525 77 TYR HE1 H 6.91 0.003 3 804 525 77 TYR HE2 H 6.913 0 3 805 525 77 TYR CA C 57.358 0.011 1 806 525 77 TYR CB C 40.926 0.011 1 807 525 77 TYR CD1 C 133.284 0 1 808 525 77 TYR CD2 C 133.284 0 1 809 525 77 TYR CE1 C 118.172 0 3 810 525 77 TYR CE2 C 118.178 0 3 811 525 77 TYR N N 127.518 0.037 1 812 526 78 ALA H H 9.116 0.004 1 813 526 78 ALA HA H 5.608 0.002 1 814 526 78 ALA HB H 1.181 0.004 1 815 526 78 ALA CA C 49.627 0.138 1 816 526 78 ALA CB C 24.176 0.067 1 817 526 78 ALA N N 121.84 0.044 1 818 527 79 LEU H H 8.177 0.007 1 819 527 79 LEU HA H 4.564 0.006 1 820 527 79 LEU HB2 H 1.14 0.005 2 821 527 79 LEU HB3 H 0.366 0.008 2 822 527 79 LEU HG H 0.671 0.006 1 823 527 79 LEU HD1 H -0.312 0.005 2 824 527 79 LEU HD2 H -0.19 0.034 2 825 527 79 LEU CA C 53.112 0.105 1 826 527 79 LEU CB C 42.995 0.052 1 827 527 79 LEU CG C 27.033 0.064 1 828 527 79 LEU CD1 C 24.17 0.047 2 829 527 79 LEU CD2 C 23.801 0.153 2 830 527 79 LEU N N 121.819 0.032 1 831 528 80 CYS H H 8.991 0.004 1 832 528 80 CYS HA H 4.995 0.005 1 833 528 80 CYS HB2 H 2.953 0.007 2 834 528 80 CYS HB3 H 2.614 0.004 2 835 528 80 CYS CA C 57.302 0.061 1 836 528 80 CYS CB C 29.928 0.077 1 837 528 80 CYS N N 122.918 0.043 1 838 529 81 THR H H 8.688 0.004 1 839 529 81 THR HA H 4.717 0.005 1 840 529 81 THR HB H 4.357 0.008 1 841 529 81 THR HG2 H 0.792 0.004 1 842 529 81 THR CA C 59.605 0.004 1 843 529 81 THR CB C 71.228 0.24 1 844 529 81 THR CG2 C 22.424 0.029 1 845 529 81 THR N N 116.311 0.042 1 846 530 82 SER H H 9.371 0.003 1 847 530 82 SER HA H 4.284 0 1 848 530 82 SER HB2 H 4.058 0.004 2 849 530 82 SER HB3 H 4.058 0.004 2 850 530 82 SER CA C 59.975 0 1 851 530 82 SER CB C 62.698 0.394 1 852 530 82 SER N N 115.043 0.036 1 853 531 83 GLY H H 8.173 0.003 1 854 531 83 GLY HA2 H 3.524 0 1 855 531 83 GLY HA3 H 4.465 0.002 1 856 531 83 GLY CA C 45.295 0.117 1 857 531 83 GLY N N 108.631 0.031 1 858 532 84 GLY H H 7.54 0.002 1 859 532 84 GLY HA2 H 4.168 0 2 860 532 84 GLY HA3 H 4.057 0.004 2 861 532 84 GLY CA C 45.389 0.087 1 862 532 84 GLY N N 109.029 0.032 1 863 533 85 GLN H H 8.309 0.002 1 864 533 85 GLN HA H 5.357 0.006 1 865 533 85 GLN HB2 H 2.157 0.001 2 866 533 85 GLN HB3 H 1.99 0.01 2 867 533 85 GLN HE21 H 6.668 0.001 2 868 533 85 GLN HE22 H 7.06 0.002 2 869 533 85 GLN CA C 54.682 0.065 1 870 533 85 GLN CB C 32.353 0 1 871 533 85 GLN CG C 33.907 0.042 1 872 533 85 GLN N N 116.724 0.029 1 873 533 85 GLN NE2 N 109.887 0.023 1 874 534 86 ALA H H 8.876 0.002 1 875 534 86 ALA HA H 4.87 0.006 1 876 534 86 ALA HB H 1.533 0.007 1 877 534 86 ALA CA C 50.764 0.102 1 878 534 86 ALA CB C 22.046 0.031 1 879 534 86 ALA N N 126.868 0.072 1 880 535 87 LEU H H 8.445 0.003 1 881 535 87 LEU HA H 5.401 0.008 1 882 535 87 LEU HB2 H 1.708 0.004 1 883 535 87 LEU HB3 H 1.57 0.002 1 884 535 87 LEU HG H 1.584 0.004 1 885 535 87 LEU HD1 H 0.797 0.001 2 886 535 87 LEU HD2 H 0.859 0.002 2 887 535 87 LEU CA C 54.53 0.223 1 888 535 87 LEU CB C 46.423 0.048 1 889 535 87 LEU CG C 27.761 0.04 1 890 535 87 LEU CD1 C 25.053 0.023 1 891 535 87 LEU CD2 C 24.953 0 1 892 535 87 LEU N N 122.735 0.036 1 893 536 88 ALA H H 9.375 0.004 1 894 536 88 ALA HA H 4.758 0.002 1 895 536 88 ALA HB H 1.397 0.002 1 896 536 88 ALA CA C 51.975 0.059 1 897 536 88 ALA CB C 24.534 0.033 1 898 536 88 ALA N N 125.503 0.045 1 899 537 89 GLU H H 9.32 0.005 1 900 537 89 GLU HA H 4.942 0.002 1 901 537 89 GLU HB2 H 1.697 0.002 2 902 537 89 GLU HB3 H 1.697 0.002 2 903 537 89 GLU HG2 H 1.944 0.005 2 904 537 89 GLU HG3 H 1.944 0.005 2 905 537 89 GLU CA C 55.059 0.075 1 906 537 89 GLU CB C 31.991 0 1 907 537 89 GLU CG C 36.688 0.003 1 908 537 89 GLU N N 121.939 0.04 1 909 538 90 LEU H H 9.306 0.002 1 910 538 90 LEU HA H 5.372 0.006 1 911 538 90 LEU HB2 H 2.426 0.006 2 912 538 90 LEU HB3 H 1.516 0.008 2 913 538 90 LEU HG H 1.316 0.01 1 914 538 90 LEU HD1 H 0.799 0.006 2 915 538 90 LEU HD2 H 0.76 0.003 2 916 538 90 LEU CA C 53.663 0.228 1 917 538 90 LEU CB C 45.18 0.11 1 918 538 90 LEU CG C 28.267 0.091 1 919 538 90 LEU CD1 C 25.567 0 1 920 538 90 LEU CD2 C 25.567 0 1 921 538 90 LEU N N 125.03 0.044 1 922 539 91 ILE H H 8.908 0.005 1 923 539 91 ILE HA H 4.304 0.002 1 924 539 91 ILE HB H 1.806 0.005 1 925 539 91 ILE HG12 H 1.152 0.007 1 926 539 91 ILE HG13 H 1.505 0.002 1 927 539 91 ILE HG2 H 0.91 0.003 1 928 539 91 ILE HD1 H 0.886 0.001 1 929 539 91 ILE CA C 61.221 0.018 1 930 539 91 ILE CB C 39.938 0.082 1 931 539 91 ILE CG1 C 28.349 0 1 932 539 91 ILE CG2 C 17.653 0.021 1 933 539 91 ILE CD1 C 13.678 0.035 1 934 539 91 ILE N N 130.825 0.055 1 935 540 92 VAL H H 7.89 0.003 1 936 540 92 VAL HA H 4.806 0.003 1 937 540 92 VAL HB H 1.89 0.004 1 938 540 92 VAL HG1 H 0.591 0.004 2 939 540 92 VAL HG2 H 0.732 0.005 2 940 540 92 VAL CA C 60.34 0.125 1 941 540 92 VAL CB C 33.794 0.083 1 942 540 92 VAL CG1 C 21.659 0.022 1 943 540 92 VAL CG2 C 19.664 0.045 1 944 540 92 VAL N N 125.447 0.04 1 945 541 93 GLN H H 9.089 0.003 1 946 541 93 GLN HA H 4.652 0.003 1 947 541 93 GLN HB2 H 2.144 0 2 948 541 93 GLN HB3 H 2.056 0.002 2 949 541 93 GLN HG2 H 2.303 0.008 2 950 541 93 GLN HG3 H 2.303 0.008 2 951 541 93 GLN HE21 H 6.805 0.001 2 952 541 93 GLN HE22 H 7.307 0.001 2 953 541 93 GLN CA C 54.441 0.045 1 954 541 93 GLN CB C 30.994 0.002 1 955 541 93 GLN CG C 34.189 0.042 1 956 541 93 GLN N N 126.06 0.038 1 957 541 93 GLN NE2 N 111.056 0.002 1 958 542 94 GLU H H 8.763 0.002 1 959 542 94 GLU HA H 4.34 0.004 1 960 542 94 GLU HB2 H 2.154 0 2 961 542 94 GLU HB3 H 2.025 0.005 2 962 542 94 GLU HG2 H 2.295 0 2 963 542 94 GLU HG3 H 2.384 0 2 964 542 94 GLU CA C 57.168 0 1 965 542 94 GLU CB C 32.061 0.035 1 966 542 94 GLU CG C 37.279 0 1 967 542 94 GLU N N 122.213 0.041 1 968 543 95 LYS H H 7.964 0.002 1 969 543 95 LYS HA H 4.181 0.003 1 970 543 95 LYS HB2 H 1.825 0.014 2 971 543 95 LYS HB3 H 1.825 0.014 2 972 543 95 LYS HG2 H 1.418 0.003 2 973 543 95 LYS HG3 H 1.418 0.003 2 974 543 95 LYS HD2 H 1.711 0.001 2 975 543 95 LYS HD3 H 1.711 0.001 2 976 543 95 LYS HE2 H 3.019 0 2 977 543 95 LYS HE3 H 3.019 0 2 978 543 95 LYS CA C 57.769 0.052 1 979 543 95 LYS CB C 33.743 0.041 1 980 543 95 LYS CG C 24.688 0 1 981 543 95 LYS CD C 29.328 0.032 1 982 543 95 LYS N N 125.327 0.04 1 stop_ save_