data_25007 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; STRUCTURAL CHARACTERIZATION OF THE C3 DOMAIN OF CARDIAC MYOSIN BINDING PROTEIN-C ; _BMRB_accession_number 25007 _BMRB_flat_file_name bmr25007.str _Entry_type original _Submission_date 2014-06-10 _Accession_date 2014-06-10 _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" 560 "13C chemical shifts" 423 "15N chemical shifts" 99 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-07-30 update author 'update ambiguity codes' 2014-07-28 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25010 'Hypertrophic Cardiomyopathy-Related R502W Mutant' 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 ? 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_ _Journal_abbreviation 'Not known' _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 'C3 DOMAIN OF CARDIAC MYOSIN BINDING PROTEIN-C, WT' _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 10827.413 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 95 _Mol_residue_sequence ; GSHMPVLITRPLEDQLVMVG QRVEFECEVSEEGAQVKWLK DGVELTREETFKYRFKKDGQ 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 ARG 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 25010 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 95 100.00 100.00 2.37e-62 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 98.95 98.95 4.82e-61 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 Humann 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_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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 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 4.656 0.008 1 2 451 3 HIS HB2 H 3.106 0 2 3 451 3 HIS HB3 H 3.184 0.006 2 4 451 3 HIS HD2 H 6.983 0.004 1 5 451 3 HIS HE1 H 8.078 0 1 6 451 3 HIS C C 174.793 0.006 1 7 451 3 HIS CA C 55.947 0.173 1 8 451 3 HIS CB C 29.903 0.146 1 9 451 3 HIS CD2 C 119.779 0.005 1 10 451 3 HIS CE1 C 137.682 0 1 11 452 4 MET H H 8.342 0.003 1 12 452 4 MET HE H 2.111 0 1 13 452 4 MET C C 173.991 0 1 14 452 4 MET CA C 53.192 0 1 15 452 4 MET CB C 31.977 0 1 16 452 4 MET CE C 17.711 0 1 17 452 4 MET N N 123.193 0.03 1 18 453 5 PRO HA H 4.293 0.007 1 19 453 5 PRO HB2 H 1.641 0.006 1 20 453 5 PRO HB3 H 2.136 0.002 1 21 453 5 PRO HG2 H 1.999 0.01 2 22 453 5 PRO HG3 H 1.999 0.01 2 23 453 5 PRO HD2 H 3.65 0.004 2 24 453 5 PRO HD3 H 3.798 0.004 2 25 453 5 PRO C C 175.733 0.001 1 26 453 5 PRO CA C 62.734 0.103 1 27 453 5 PRO CB C 32.139 0.082 1 28 453 5 PRO CG C 27.201 0.05 1 29 453 5 PRO CD C 50.434 0.078 1 30 454 6 VAL H H 7.799 0.005 1 31 454 6 VAL HA H 3.732 0.006 1 32 454 6 VAL HB H 2.079 0.008 1 33 454 6 VAL HG1 H 0.917 0.001 2 34 454 6 VAL HG2 H 0.935 0.008 2 35 454 6 VAL C C 175.296 0 1 36 454 6 VAL CA C 63.126 0.098 1 37 454 6 VAL CB C 32.085 0.168 1 38 454 6 VAL CG1 C 21.794 0.015 1 39 454 6 VAL CG2 C 21.689 0.019 1 40 454 6 VAL N N 122.227 0.033 1 41 455 7 LEU H H 8.571 0.007 1 42 455 7 LEU HA H 4.435 0.003 1 43 455 7 LEU HB2 H 1.45 0.006 2 44 455 7 LEU HB3 H 1.45 0.006 2 45 455 7 LEU HG H 1.584 0.004 1 46 455 7 LEU HD1 H 0.731 0.001 2 47 455 7 LEU HD2 H 0.849 0.009 2 48 455 7 LEU C C 176.294 0.004 1 49 455 7 LEU CA C 52.797 0.151 1 50 455 7 LEU CB C 43.631 0.11 1 51 455 7 LEU CG C 26.961 0.083 1 52 455 7 LEU CD1 C 22.509 0.081 1 53 455 7 LEU CD2 C 24.827 0.198 1 54 455 7 LEU N N 129.419 0.03 1 55 456 8 ILE H H 8.507 0.003 1 56 456 8 ILE HA H 4.229 0.011 1 57 456 8 ILE HB H 1.841 0.004 1 58 456 8 ILE HG12 H 1.275 0.003 1 59 456 8 ILE HG13 H 0.984 0.003 1 60 456 8 ILE HG2 H 0.726 0.003 1 61 456 8 ILE HD1 H 0.572 0.009 1 62 456 8 ILE C C 176.619 0.003 1 63 456 8 ILE CA C 60.78 0.012 1 64 456 8 ILE CB C 36.796 0.05 1 65 456 8 ILE CG1 C 27.792 0.003 1 66 456 8 ILE CG2 C 18.057 0.059 1 67 456 8 ILE CD1 C 12.755 0.068 1 68 456 8 ILE N N 120.867 0.034 1 69 457 9 THR H H 8.657 0.004 1 70 457 9 THR HA H 4.285 0.004 1 71 457 9 THR HB H 4.098 0.003 1 72 457 9 THR HG2 H 0.94 0.002 1 73 457 9 THR C C 175.963 0.007 1 74 457 9 THR CA C 62.753 0.077 1 75 457 9 THR CB C 67.879 0.066 1 76 457 9 THR CG2 C 22.661 0.07 1 77 457 9 THR N N 120.915 0.049 1 78 458 10 ARG H H 7.552 0.004 1 79 458 10 ARG HA H 4.923 0.001 1 80 458 10 ARG HB2 H 1.823 0.003 2 81 458 10 ARG HB3 H 1.732 0.002 2 82 458 10 ARG HG2 H 1.648 0.005 2 83 458 10 ARG HG3 H 1.648 0.005 2 84 458 10 ARG HD2 H 3.166 0.006 2 85 458 10 ARG HD3 H 3.166 0.006 2 86 458 10 ARG C C 173.213 0 1 87 458 10 ARG CA C 53.918 0.023 1 88 458 10 ARG CB C 32.559 0 1 89 458 10 ARG CG C 27.149 0.061 1 90 458 10 ARG CD C 43.396 0.054 1 91 458 10 ARG N N 122.699 0.022 1 92 459 11 PRO HA H 4.298 0.008 1 93 459 11 PRO HB2 H 2.343 0.008 2 94 459 11 PRO HB3 H 2.343 0.008 2 95 459 11 PRO HG2 H 2.069 0.033 1 96 459 11 PRO HG3 H 1.998 0.001 1 97 459 11 PRO HD2 H 3.426 0 2 98 459 11 PRO HD3 H 3.426 0 2 99 459 11 PRO C C 175.741 0.003 1 100 459 11 PRO CA C 62.575 0.058 1 101 459 11 PRO CB C 32.551 0.135 1 102 459 11 PRO CG C 26.319 0.059 1 103 459 11 PRO CD C 51.007 0 1 104 460 12 LEU H H 6.157 0.007 1 105 460 12 LEU HA H 4.563 0.004 1 106 460 12 LEU HB2 H 1.556 0.015 2 107 460 12 LEU HB3 H 1.556 0.015 2 108 460 12 LEU HG H 1.563 0.005 1 109 460 12 LEU HD1 H 1.073 0.004 2 110 460 12 LEU HD2 H 0.745 0.004 2 111 460 12 LEU C C 176.142 0.011 1 112 460 12 LEU CA C 55.013 0.12 1 113 460 12 LEU CB C 45.292 0.148 1 114 460 12 LEU CG C 27.059 0.119 1 115 460 12 LEU CD1 C 24.398 0.161 2 116 460 12 LEU CD2 C 25.824 0.139 2 117 460 12 LEU N N 115.474 0.024 1 118 461 13 GLU H H 8.387 0.004 1 119 461 13 GLU HA H 4.795 0 1 120 461 13 GLU HB2 H 1.872 0 1 121 461 13 GLU HB3 H 2.209 0 1 122 461 13 GLU HG2 H 2.369 0 2 123 461 13 GLU HG3 H 2.369 0 2 124 461 13 GLU C C 175.54 0 1 125 461 13 GLU CA C 54.657 0.096 1 126 461 13 GLU CB C 32.6 0.002 1 127 461 13 GLU CG C 35.913 0 1 128 461 13 GLU N N 120.613 0.037 1 129 462 14 ASP H H 8.599 0.003 1 130 462 14 ASP HA H 5.031 0.005 1 131 462 14 ASP HB2 H 2.619 0.006 1 132 462 14 ASP HB3 H 3.021 0.012 1 133 462 14 ASP C C 176.359 0.005 1 134 462 14 ASP CA C 55.433 0.124 1 135 462 14 ASP CB C 41.069 0.095 1 136 462 14 ASP N N 122.579 0.019 1 137 463 15 GLN H H 8.755 0.004 1 138 463 15 GLN HA H 4.667 0.007 1 139 463 15 GLN HB2 H 1.483 0.006 1 140 463 15 GLN HB3 H 2.215 0.006 1 141 463 15 GLN HG2 H 1.807 0.004 2 142 463 15 GLN HG3 H 1.807 0.004 2 143 463 15 GLN HE21 H 6.749 0.002 1 144 463 15 GLN HE22 H 6.549 0.003 1 145 463 15 GLN C C 173.563 0.002 1 146 463 15 GLN CA C 54.227 0.087 1 147 463 15 GLN CB C 33.204 0.154 1 148 463 15 GLN CG C 32.983 0 1 149 463 15 GLN N N 117.028 0.045 1 150 463 15 GLN NE2 N 113.281 0.03 1 151 464 16 LEU H H 8.415 0.005 1 152 464 16 LEU HA H 5.307 0.007 1 153 464 16 LEU HB2 H 1.464 0.011 1 154 464 16 LEU HB3 H 1.656 0.012 1 155 464 16 LEU HG H 1.372 0.004 1 156 464 16 LEU HD1 H 0.831 0.008 2 157 464 16 LEU HD2 H 0.763 0.01 2 158 464 16 LEU C C 175.838 0.003 1 159 464 16 LEU CA C 54.667 0.101 1 160 464 16 LEU CB C 44.018 0.063 1 161 464 16 LEU CG C 27.874 0.058 1 162 464 16 LEU CD1 C 24.995 0.126 2 163 464 16 LEU CD2 C 24.619 0.052 2 164 464 16 LEU N N 127.581 0.033 1 165 465 17 VAL H H 8.695 0.01 1 166 465 17 VAL HA H 4.774 0.007 1 167 465 17 VAL HB H 2.183 0.008 1 168 465 17 VAL HG1 H 0.796 0.003 2 169 465 17 VAL HG2 H 0.654 0.004 2 170 465 17 VAL C C 173.711 0.001 1 171 465 17 VAL CA C 58.517 0.081 1 172 465 17 VAL CB C 36.11 0.131 1 173 465 17 VAL CG1 C 21.254 0.075 1 174 465 17 VAL CG2 C 19.252 0.064 1 175 465 17 VAL N N 119.279 0.04 1 176 466 18 MET H H 8.073 0.005 1 177 466 18 MET HA H 5.247 0.005 1 178 466 18 MET HB2 H 1.804 0.012 1 179 466 18 MET HB3 H 2.012 0.007 1 180 466 18 MET HG2 H 2.643 0.007 2 181 466 18 MET HG3 H 2.519 0.004 2 182 466 18 MET HE H 1.977 0 1 183 466 18 MET C C 176.491 0.002 1 184 466 18 MET CA C 52.783 0.08 1 185 466 18 MET CB C 33.609 0.025 1 186 466 18 MET CG C 31.999 0 1 187 466 18 MET CE C 16.97 0 1 188 466 18 MET N N 119.214 0.048 1 189 467 19 VAL H H 7.891 0.003 1 190 467 19 VAL HA H 3.42 0.006 1 191 467 19 VAL HB H 1.929 0.005 1 192 467 19 VAL HG1 H 1.002 0.004 2 193 467 19 VAL HG2 H 1.051 0.003 2 194 467 19 VAL C C 176.899 0.006 1 195 467 19 VAL CA C 64.475 0.058 1 196 467 19 VAL CB C 32.18 0.08 1 197 467 19 VAL CG1 C 23.215 0.089 2 198 467 19 VAL CG2 C 21.302 0.089 2 199 467 19 VAL N N 119.566 0.023 1 200 468 20 GLY H H 9.784 0.005 1 201 468 20 GLY HA2 H 4.401 0.011 1 202 468 20 GLY HA3 H 3.476 0.009 1 203 468 20 GLY C C 174.446 0.005 1 204 468 20 GLY CA C 44.69 0.069 1 205 468 20 GLY N N 115.391 0.014 1 206 469 21 GLN H H 7.948 0.003 1 207 469 21 GLN HA H 4.396 0.008 1 208 469 21 GLN HB2 H 2.124 0.011 1 209 469 21 GLN HB3 H 2.26 0.012 1 210 469 21 GLN HG2 H 2.45 0.004 2 211 469 21 GLN HG3 H 2.45 0.004 2 212 469 21 GLN HE21 H 7.71 0.002 1 213 469 21 GLN HE22 H 7.008 0.003 1 214 469 21 GLN C C 174.534 0.004 1 215 469 21 GLN CA C 55.882 0.139 1 216 469 21 GLN CB C 30.33 0.085 1 217 469 21 GLN CG C 34.732 0.069 1 218 469 21 GLN N N 120.312 0.024 1 219 469 21 GLN NE2 N 113.219 0.024 1 220 470 22 ARG H H 8.133 0.004 1 221 470 22 ARG HA H 4.559 0.006 1 222 470 22 ARG HB2 H 1.819 0 2 223 470 22 ARG HB3 H 1.819 0 2 224 470 22 ARG HG2 H 1.574 0 2 225 470 22 ARG HG3 H 1.574 0 2 226 470 22 ARG HD2 H 3.107 0.001 2 227 470 22 ARG HD3 H 3.107 0.001 2 228 470 22 ARG HE H 7.28 0.005 1 229 470 22 ARG C C 175.944 0.007 1 230 470 22 ARG CA C 55.425 0.298 1 231 470 22 ARG CB C 31.418 0.166 1 232 470 22 ARG CG C 27.383 0.05 1 233 470 22 ARG CD C 43.591 0.03 1 234 470 22 ARG N N 122.876 0.044 1 235 470 22 ARG NE N 84.911 0.039 1 236 471 23 VAL H H 8.809 0.007 1 237 471 23 VAL HA H 4.125 0.004 1 238 471 23 VAL HB H 1.705 0.01 1 239 471 23 VAL HG1 H 0.763 0.007 2 240 471 23 VAL HG2 H 0.322 0.003 2 241 471 23 VAL C C 173.258 0.005 1 242 471 23 VAL CA C 60.324 0.099 1 243 471 23 VAL CB C 34.719 0.061 1 244 471 23 VAL CG1 C 22.823 0.11 2 245 471 23 VAL CG2 C 21.095 0.095 2 246 471 23 VAL N N 126.868 0.084 1 247 472 24 GLU H H 8.65 0.004 1 248 472 24 GLU HA H 5.064 0.06 1 249 472 24 GLU HB2 H 1.852 0 2 250 472 24 GLU HB3 H 1.852 0 2 251 472 24 GLU HG2 H 1.684 0.028 1 252 472 24 GLU HG3 H 1.961 0.057 1 253 472 24 GLU C C 175.149 0.018 1 254 472 24 GLU CA C 54.581 0.111 1 255 472 24 GLU CB C 32.264 0.359 1 256 472 24 GLU CG C 36.475 0.168 1 257 472 24 GLU N N 126.535 0.048 1 258 473 25 PHE H H 9.269 0.005 1 259 473 25 PHE HA H 4.731 0.005 1 260 473 25 PHE HB2 H 2.797 0.001 1 261 473 25 PHE HB3 H 3.193 0.003 1 262 473 25 PHE HD1 H 7.032 0.003 3 263 473 25 PHE HD2 H 7.029 0.005 3 264 473 25 PHE HE1 H 6.711 0.01 3 265 473 25 PHE HE2 H 6.703 0.006 3 266 473 25 PHE HZ H 6.726 0.003 1 267 473 25 PHE C C 175.039 0.001 1 268 473 25 PHE CA C 57.568 0.109 1 269 473 25 PHE CB C 41.957 0.102 1 270 473 25 PHE CD1 C 131.243 0.018 3 271 473 25 PHE CD2 C 131.295 0 3 272 473 25 PHE CE1 C 128.296 0.047 3 273 473 25 PHE CE2 C 128.412 0.02 3 274 473 25 PHE CZ C 131.08 0.091 1 275 473 25 PHE N N 125.481 0.185 1 276 474 26 GLU H H 8.464 0.003 1 277 474 26 GLU HA H 5.345 0.02 1 278 474 26 GLU HB2 H 1.67 0.017 2 279 474 26 GLU HB3 H 1.67 0.017 2 280 474 26 GLU HG2 H 2.129 0.005 2 281 474 26 GLU HG3 H 1.966 0.004 2 282 474 26 GLU C C 174.352 0.016 1 283 474 26 GLU CA C 54.701 0.22 1 284 474 26 GLU CB C 33.357 0.021 1 285 474 26 GLU CG C 35.597 0 1 286 474 26 GLU N N 120.74 0.029 1 287 475 27 CYS H H 8.975 0.006 1 288 475 27 CYS HA H 4.808 0.009 1 289 475 27 CYS HB2 H 3.091 0 2 290 475 27 CYS HB3 H 2.589 0.006 2 291 475 27 CYS C C 172.098 0.003 1 292 475 27 CYS CA C 56.609 0.064 1 293 475 27 CYS CB C 30.959 0.11 1 294 475 27 CYS N N 121.489 0.316 1 295 476 28 GLU H H 8.55 0.004 1 296 476 28 GLU HA H 5.508 0.008 1 297 476 28 GLU HB2 H 2.039 0.012 1 298 476 28 GLU HB3 H 1.798 0.012 1 299 476 28 GLU HG2 H 2.335 0.009 1 300 476 28 GLU HG3 H 2.055 0.013 1 301 476 28 GLU C C 175.188 0.004 1 302 476 28 GLU CA C 55.034 0.078 1 303 476 28 GLU CB C 34.226 0.085 1 304 476 28 GLU CG C 37.842 0.056 1 305 476 28 GLU N N 123.429 0.036 1 306 477 29 VAL H H 8.713 0.005 1 307 477 29 VAL HA H 5.411 0.01 1 308 477 29 VAL HB H 2.226 0.009 1 309 477 29 VAL HG1 H 0.646 0.005 2 310 477 29 VAL HG2 H 1.041 0.007 2 311 477 29 VAL C C 177.337 0 1 312 477 29 VAL CA C 58.807 0.1 1 313 477 29 VAL CB C 33.847 0.124 1 314 477 29 VAL CG1 C 21.939 0.081 1 315 477 29 VAL CG2 C 19.365 0.09 1 316 477 29 VAL N N 116.564 0.036 1 317 478 30 SER H H 8.756 0.002 1 318 478 30 SER HA H 4.04 0.006 1 319 478 30 SER HB2 H 3.7 0.003 2 320 478 30 SER HB3 H 4.288 0.001 2 321 478 30 SER C C 173.819 0 1 322 478 30 SER CA C 61.12 0.07 1 323 478 30 SER CB C 63.537 0.056 1 324 478 30 SER N N 111.232 0.026 1 325 479 31 GLU H H 6.771 0.008 1 326 479 31 GLU HA H 4.846 0.008 1 327 479 31 GLU HB2 H 1.729 0.014 2 328 479 31 GLU HB3 H 1.729 0.014 2 329 479 31 GLU HG2 H 2.249 0.009 2 330 479 31 GLU HG3 H 2.249 0.009 2 331 479 31 GLU C C 175.936 0.003 1 332 479 31 GLU CA C 54.505 0.094 1 333 479 31 GLU CB C 33.938 0.023 1 334 479 31 GLU CG C 35.481 0.069 1 335 479 31 GLU N N 116.963 0.03 1 336 480 32 GLU H H 9.224 0.004 1 337 480 32 GLU HA H 4.402 0.007 1 338 480 32 GLU HB2 H 2.066 0.006 1 339 480 32 GLU HB3 H 1.94 0.01 1 340 480 32 GLU HG2 H 2.272 0.01 2 341 480 32 GLU HG3 H 2.272 0.01 2 342 480 32 GLU C C 176.539 0 1 343 480 32 GLU CA C 57.86 0 1 344 480 32 GLU CB C 30.072 0.123 1 345 480 32 GLU CG C 36.151 0.044 1 346 480 32 GLU N N 124.445 0.043 1 347 481 33 GLY HA2 H 3.855 0 1 348 481 33 GLY HA3 H 3.957 0 1 349 481 33 GLY C C 174.358 0.003 1 350 481 33 GLY CA C 45.799 0.162 1 351 482 34 ALA H H 7.407 0.005 1 352 482 34 ALA HA H 4.369 0.082 1 353 482 34 ALA HB H 1.351 0.01 1 354 482 34 ALA C C 177.182 0.001 1 355 482 34 ALA CA C 52.389 0.271 1 356 482 34 ALA CB C 20.558 0.112 1 357 482 34 ALA N N 121.272 0.032 1 358 483 35 GLN H H 8.508 0.004 1 359 483 35 GLN HA H 4.434 0.004 1 360 483 35 GLN HB2 H 1.969 0.007 2 361 483 35 GLN HB3 H 1.969 0.007 2 362 483 35 GLN HG2 H 2.353 0.009 2 363 483 35 GLN HG3 H 2.353 0.009 2 364 483 35 GLN HE21 H 6.893 0 2 365 483 35 GLN HE22 H 7.533 0.001 2 366 483 35 GLN C C 175.702 0.003 1 367 483 35 GLN CA C 55.355 0.099 1 368 483 35 GLN CB C 28.785 0.046 1 369 483 35 GLN CG C 33.67 0.071 1 370 483 35 GLN N N 121.348 0.13 1 371 483 35 GLN NE2 N 113.098 0 1 372 484 36 VAL H H 8.269 0.003 1 373 484 36 VAL HA H 4.907 0.01 1 374 484 36 VAL HB H 1.427 0.013 1 375 484 36 VAL HG1 H 0.023 0.006 2 376 484 36 VAL HG2 H 0.288 0.005 2 377 484 36 VAL C C 174.865 0.003 1 378 484 36 VAL CA C 58.403 0.088 1 379 484 36 VAL CB C 34.477 0.092 1 380 484 36 VAL CG1 C 19.672 0.07 1 381 484 36 VAL CG2 C 17.505 0.1 1 382 484 36 VAL N N 118.367 0.032 1 383 485 37 LYS H H 8.013 0.003 1 384 485 37 LYS HA H 4.586 0.012 1 385 485 37 LYS HB2 H 1.498 0.004 2 386 485 37 LYS HB3 H 1.498 0.004 2 387 485 37 LYS HG2 H 1.261 0.003 2 388 485 37 LYS HG3 H 1.261 0.003 2 389 485 37 LYS HD2 H 1.493 0.012 2 390 485 37 LYS HD3 H 1.493 0.012 2 391 485 37 LYS HE2 H 3.277 0 2 392 485 37 LYS HE3 H 2.83 0.006 2 393 485 37 LYS C C 173.947 0.002 1 394 485 37 LYS CA C 54.986 0.079 1 395 485 37 LYS CB C 36.634 0.07 1 396 485 37 LYS CG C 24.397 0.177 1 397 485 37 LYS CD C 29.364 0.091 1 398 485 37 LYS CE C 41.576 0 1 399 485 37 LYS N N 119.929 0.024 1 400 486 38 TRP H H 8.776 0.004 1 401 486 38 TRP HA H 5.602 0.006 1 402 486 38 TRP HB2 H 3.021 0.006 1 403 486 38 TRP HB3 H 3.12 0.005 1 404 486 38 TRP HD1 H 6.968 0.003 1 405 486 38 TRP HE1 H 10.528 0.009 1 406 486 38 TRP HE3 H 7.077 0 1 407 486 38 TRP HZ2 H 7.087 0.003 1 408 486 38 TRP HZ3 H 7.407 0.003 1 409 486 38 TRP HH2 H 6.702 0.003 1 410 486 38 TRP C C 175.998 0.001 1 411 486 38 TRP CA C 55.808 0.114 1 412 486 38 TRP CB C 32.003 0.101 1 413 486 38 TRP CD1 C 127.362 0 1 414 486 38 TRP CZ2 C 114.601 0.167 1 415 486 38 TRP CZ3 C 121.227 0.03 1 416 486 38 TRP CH2 C 123.437 0.024 1 417 486 38 TRP N N 123.614 0.054 1 418 486 38 TRP NE1 N 128.873 0.012 1 419 487 39 LEU H H 9.581 0.004 1 420 487 39 LEU HA H 5.181 0.005 1 421 487 39 LEU HB2 H 1.627 0.007 1 422 487 39 LEU HB3 H 1.054 0.004 1 423 487 39 LEU HG H 1.389 0.004 1 424 487 39 LEU HD1 H 0.672 0.018 2 425 487 39 LEU HD2 H 0.605 0.015 2 426 487 39 LEU C C 175.805 0 1 427 487 39 LEU CA C 53.541 0.078 1 428 487 39 LEU CB C 46.105 0.043 1 429 487 39 LEU CG C 27.942 0.053 1 430 487 39 LEU CD1 C 25.78 0.093 2 431 487 39 LEU CD2 C 24.266 0.112 2 432 487 39 LEU N N 121.275 0.023 1 433 488 40 LYS H H 8.681 0.002 1 434 488 40 LYS HA H 4.439 0.008 1 435 488 40 LYS HB2 H 1.591 0.023 2 436 488 40 LYS HB3 H 1.237 0.017 2 437 488 40 LYS HG2 H 0.658 0.008 1 438 488 40 LYS HG3 H 0.27 0.006 1 439 488 40 LYS HD2 H 1.411 0 1 440 488 40 LYS HD3 H 1.636 0 1 441 488 40 LYS HE2 H 2.617 0.005 2 442 488 40 LYS HE3 H 3.052 0.001 2 443 488 40 LYS C C 176.682 0 1 444 488 40 LYS CA C 55.102 0.109 1 445 488 40 LYS CB C 35.535 0.13 1 446 488 40 LYS CG C 25.398 0.041 1 447 488 40 LYS CE C 43.45 0.051 1 448 488 40 LYS N N 119.146 0.038 1 449 489 41 ASP H H 9.86 0.007 1 450 489 41 ASP HA H 4.361 0.007 1 451 489 41 ASP HB2 H 2.894 0.01 1 452 489 41 ASP HB3 H 2.651 0.007 1 453 489 41 ASP C C 176.145 0.007 1 454 489 41 ASP CA C 55.968 0.144 1 455 489 41 ASP CB C 40.051 0.063 1 456 489 41 ASP N N 130.284 0.062 1 457 490 42 GLY H H 8.668 0.006 1 458 490 42 GLY HA2 H 3.449 0.012 1 459 490 42 GLY HA3 H 4.156 0.004 1 460 490 42 GLY C C 173.542 0.006 1 461 490 42 GLY CA C 45.24 0.172 1 462 490 42 GLY N N 101.712 0.051 1 463 491 43 VAL H H 7.917 0.004 1 464 491 43 VAL HA H 4.168 0.009 1 465 491 43 VAL HB H 2.116 0.016 1 466 491 43 VAL HG1 H 0.94 0.004 2 467 491 43 VAL HG2 H 1.034 0.007 2 468 491 43 VAL C C 175.179 0.007 1 469 491 43 VAL CA C 61.629 0.112 1 470 491 43 VAL CB C 33.515 0.054 1 471 491 43 VAL CG1 C 20.998 0.087 1 472 491 43 VAL CG2 C 20.998 0.087 1 473 491 43 VAL N N 123.365 0.03 1 474 492 44 GLU H H 8.759 0.004 1 475 492 44 GLU HA H 4.395 0.005 1 476 492 44 GLU HB2 H 1.936 0 2 477 492 44 GLU HB3 H 1.936 0 2 478 492 44 GLU HG2 H 2.288 0.008 2 479 492 44 GLU HG3 H 2.288 0.008 2 480 492 44 GLU C C 176.695 0.016 1 481 492 44 GLU CA C 57.585 0.06 1 482 492 44 GLU CB C 29.87 0.011 1 483 492 44 GLU CG C 36.091 0 1 484 492 44 GLU N N 127.979 0.031 1 485 493 45 LEU H H 8.884 0.003 1 486 493 45 LEU HA H 4.539 0.005 1 487 493 45 LEU HB2 H 1.794 0.005 1 488 493 45 LEU HB3 H 1.325 0.006 1 489 493 45 LEU HG H 1.599 0.011 1 490 493 45 LEU HD1 H 0.754 0.003 2 491 493 45 LEU HD2 H 0.526 0.005 2 492 493 45 LEU C C 176.807 0.003 1 493 493 45 LEU CA C 54.305 0.093 1 494 493 45 LEU CB C 41.768 0.226 1 495 493 45 LEU CG C 26.522 0.071 1 496 493 45 LEU CD1 C 22.368 0.101 2 497 493 45 LEU CD2 C 25.545 0.097 2 498 493 45 LEU N N 127.568 0.08 1 499 494 46 THR H H 8.315 0.004 1 500 494 46 THR HA H 4.462 0.015 1 501 494 46 THR HG2 H 1.27 0.004 1 502 494 46 THR C C 174.638 0.007 1 503 494 46 THR CA C 61.263 0.085 1 504 494 46 THR CB C 70.112 0.018 1 505 494 46 THR CG2 C 21.514 0.063 1 506 494 46 THR N N 115.006 0.034 1 507 495 47 ARG H H 8.442 0.005 1 508 495 47 ARG HA H 4.236 0 1 509 495 47 ARG HB2 H 1.9 0 1 510 495 47 ARG HB3 H 2.245 0 1 511 495 47 ARG HG2 H 1.755 0 1 512 495 47 ARG HG3 H 1.522 0 1 513 495 47 ARG HD2 H 3.971 0 1 514 495 47 ARG HD3 H 3.096 0 1 515 495 47 ARG C C 176.661 0.017 1 516 495 47 ARG CA C 56.528 0.021 1 517 495 47 ARG CB C 29.747 0.06 1 518 495 47 ARG CG C 26.831 0 1 519 495 47 ARG CD C 42.944 0 1 520 495 47 ARG N N 121.376 0.024 1 521 496 48 GLU H H 8.23 0.003 1 522 496 48 GLU HA H 4.3 0.01 1 523 496 48 GLU HB2 H 2.149 0.016 2 524 496 48 GLU HB3 H 2.012 0.016 2 525 496 48 GLU HG2 H 2.32 0.006 2 526 496 48 GLU HG3 H 2.32 0.006 2 527 496 48 GLU C C 176.615 0.017 1 528 496 48 GLU CA C 57.036 0.177 1 529 496 48 GLU CB C 30.369 0.128 1 530 496 48 GLU CG C 36.261 0.065 1 531 496 48 GLU N N 120.213 0.015 1 532 497 49 GLU H H 8.286 0.005 1 533 497 49 GLU HA H 4.432 0.005 1 534 497 49 GLU HB2 H 2.115 0.008 2 535 497 49 GLU HB3 H 2.115 0.008 2 536 497 49 GLU HG2 H 2.297 0.011 2 537 497 49 GLU HG3 H 2.297 0.011 2 538 497 49 GLU C C 176.587 0.003 1 539 497 49 GLU CA C 56.731 0.11 1 540 497 49 GLU CB C 29.467 0.124 1 541 497 49 GLU CG C 36.408 0 1 542 497 49 GLU N N 120.969 0.021 1 543 498 50 THR H H 8.192 0.005 1 544 498 50 THR HA H 4.54 0.003 1 545 498 50 THR HB H 4.383 0 1 546 498 50 THR HG2 H 1.245 0.008 1 547 498 50 THR C C 174.512 0.017 1 548 498 50 THR CA C 61.494 0.112 1 549 498 50 THR CB C 70.298 0.02 1 550 498 50 THR CG2 C 21.401 0.049 1 551 498 50 THR N N 114.281 0.018 1 552 499 51 PHE H H 8.191 0.004 1 553 499 51 PHE HA H 4.557 0.008 1 554 499 51 PHE HB2 H 3.192 0.002 2 555 499 51 PHE HB3 H 3.141 0.004 2 556 499 51 PHE HD1 H 7.274 0.003 3 557 499 51 PHE HD2 H 7.27 0 3 558 499 51 PHE HE1 H 7.377 0.013 3 559 499 51 PHE HE2 H 7.346 0.022 3 560 499 51 PHE HZ H 7.329 0.002 1 561 499 51 PHE C C 176.196 0.004 1 562 499 51 PHE CA C 58.536 0.075 1 563 499 51 PHE CB C 38.497 0.096 1 564 499 51 PHE CD1 C 131.797 0.01 3 565 499 51 PHE CD2 C 131.918 0 3 566 499 51 PHE CE1 C 131.635 0.002 3 567 499 51 PHE CE2 C 131.572 0 3 568 499 51 PHE CZ C 129.911 0.02 1 569 499 51 PHE N N 119.424 0.218 1 570 500 52 LYS H H 7.848 0.004 1 571 500 52 LYS HA H 4.011 0.006 1 572 500 52 LYS HB2 H 1.158 0.01 1 573 500 52 LYS HB3 H 1.275 0.015 1 574 500 52 LYS HG2 H 0.751 0.007 2 575 500 52 LYS HG3 H 0.751 0.007 2 576 500 52 LYS HD2 H 1.483 0.004 2 577 500 52 LYS HD3 H 1.483 0.004 2 578 500 52 LYS HE2 H 2.904 0.001 1 579 500 52 LYS HE3 H 2.73 0.003 1 580 500 52 LYS C C 175.712 0.002 1 581 500 52 LYS CA C 57.773 0.096 1 582 500 52 LYS CB C 33.363 0.123 1 583 500 52 LYS CG C 23.665 0.071 1 584 500 52 LYS CD C 28.296 0.059 1 585 500 52 LYS CE C 41.522 0.071 1 586 500 52 LYS N N 120.866 0.034 1 587 501 53 TYR H H 7.214 0.004 1 588 501 53 TYR HA H 5.313 0.003 1 589 501 53 TYR HB2 H 2.504 0.01 1 590 501 53 TYR HB3 H 2.386 0.008 1 591 501 53 TYR HD1 H 6.956 0.003 3 592 501 53 TYR HD2 H 6.95 0.005 3 593 501 53 TYR HE1 H 6.848 0.003 3 594 501 53 TYR HE2 H 6.846 0.003 3 595 501 53 TYR C C 175.113 0.014 1 596 501 53 TYR CA C 55.044 0.141 1 597 501 53 TYR CB C 41.727 0.145 1 598 501 53 TYR CD1 C 133.227 0.028 3 599 501 53 TYR CD2 C 133.2 0 3 600 501 53 TYR CE1 C 118.1 0 3 601 501 53 TYR CE2 C 117.973 0.02 3 602 501 53 TYR N N 114.937 0.03 1 603 502 54 ARG H H 8.663 0.006 1 604 502 54 ARG HA H 4.543 0.009 1 605 502 54 ARG HB2 H 1.736 0 2 606 502 54 ARG HB3 H 1.736 0 2 607 502 54 ARG HG2 H 1.551 0 2 608 502 54 ARG HG3 H 1.551 0 2 609 502 54 ARG HD2 H 3.155 0.007 2 610 502 54 ARG HD3 H 3.155 0.007 2 611 502 54 ARG C C 173.549 0.009 1 612 502 54 ARG CA C 54.462 0.085 1 613 502 54 ARG CB C 32.98 0.127 1 614 502 54 ARG CG C 27.084 0 1 615 502 54 ARG CD C 43.334 0.097 1 616 502 54 ARG N N 119.116 0.032 1 617 503 55 PHE H H 8.691 0.006 1 618 503 55 PHE HA H 5.281 0.016 1 619 503 55 PHE HB2 H 2.957 0.008 1 620 503 55 PHE HB3 H 3.173 0.009 1 621 503 55 PHE HD1 H 7.08 0.005 3 622 503 55 PHE HD2 H 7.081 0 3 623 503 55 PHE HE1 H 6.997 0.005 3 624 503 55 PHE HE2 H 7.002 0.003 3 625 503 55 PHE HZ H 6.862 0.004 1 626 503 55 PHE C C 176.268 0.005 1 627 503 55 PHE CA C 55.736 0.116 1 628 503 55 PHE CB C 41.345 0.11 1 629 503 55 PHE CD1 C 131.992 0.047 3 630 503 55 PHE CD2 C 132.102 0 3 631 503 55 PHE CE1 C 131.442 0.022 3 632 503 55 PHE CE2 C 131.341 0.011 3 633 503 55 PHE CZ C 128.903 0.04 1 634 503 55 PHE N N 121.105 0.034 1 635 504 56 LYS H H 8.914 0.006 1 636 504 56 LYS HA H 4.892 0.011 1 637 504 56 LYS HB2 H 1.66 0.005 1 638 504 56 LYS HB3 H 1.52 0.003 1 639 504 56 LYS HG2 H 1.142 0.01 2 640 504 56 LYS HG3 H 1.244 0.003 2 641 504 56 LYS HD2 H 1.352 0.017 2 642 504 56 LYS HD3 H 1.198 0.013 2 643 504 56 LYS HE2 H 2.493 0.001 2 644 504 56 LYS HE3 H 2.493 0.001 2 645 504 56 LYS C C 174.929 0.005 1 646 504 56 LYS CA C 55.269 0.18 1 647 504 56 LYS CB C 36.405 0.07 1 648 504 56 LYS CG C 24.703 0.107 1 649 504 56 LYS CD C 28.948 0.168 1 650 504 56 LYS CE C 41.308 0.032 1 651 504 56 LYS N N 121.191 0.032 1 652 505 57 LYS H H 8.822 0.005 1 653 505 57 LYS HA H 4.86 0.01 1 654 505 57 LYS HB2 H 1.822 0.008 2 655 505 57 LYS HB3 H 1.822 0.008 2 656 505 57 LYS HG2 H 1.208 0.007 2 657 505 57 LYS HG3 H 1.208 0.007 2 658 505 57 LYS HD2 H 1.402 0 2 659 505 57 LYS HD3 H 1.402 0 2 660 505 57 LYS HE2 H 3.172 0.008 2 661 505 57 LYS HE3 H 3.172 0.008 2 662 505 57 LYS C C 174.542 0 1 663 505 57 LYS CA C 55.484 0.182 1 664 505 57 LYS CB C 34.831 0.135 1 665 505 57 LYS CG C 23.81 0 1 666 505 57 LYS CD C 29.66 0 1 667 505 57 LYS CE C 42.18 0 1 668 505 57 LYS N N 126.575 0.089 1 669 506 58 ASP H H 8.911 0.005 1 670 506 58 ASP HA H 4.814 0.016 1 671 506 58 ASP HB2 H 2.755 0.014 2 672 506 58 ASP HB3 H 2.418 0.004 2 673 506 58 ASP C C 176.075 0.001 1 674 506 58 ASP CA C 52.597 0.094 1 675 506 58 ASP CB C 41.813 0.089 1 676 506 58 ASP N N 125.932 0.022 1 677 507 59 GLY H H 8.989 0.003 1 678 507 59 GLY HA2 H 3.689 0.005 1 679 507 59 GLY HA3 H 4.107 0.005 1 680 507 59 GLY C C 175.318 0.002 1 681 507 59 GLY CA C 47.542 0.127 1 682 507 59 GLY N N 114.443 0.048 1 683 508 60 GLN H H 9.426 0.004 1 684 508 60 GLN HA H 4.546 0 1 685 508 60 GLN HB2 H 1.237 0 2 686 508 60 GLN HB3 H 1.237 0 2 687 508 60 GLN HG2 H 2.024 0 1 688 508 60 GLN HG3 H 2.217 0 1 689 508 60 GLN HE21 H 7.708 0.004 1 690 508 60 GLN HE22 H 6.832 0 1 691 508 60 GLN C C 174.087 0.004 1 692 508 60 GLN CA C 57.107 0.048 1 693 508 60 GLN CB C 30.198 0.083 1 694 508 60 GLN CG C 35.881 0.022 1 695 508 60 GLN CD C 176.971 0 1 696 508 60 GLN N N 128.587 0.039 1 697 508 60 GLN NE2 N 110.536 0.011 1 698 509 61 ARG H H 8.185 0.005 1 699 509 61 ARG HA H 4.971 0.005 1 700 509 61 ARG HB2 H 1.928 0.005 1 701 509 61 ARG HB3 H 2.112 0.001 1 702 509 61 ARG HG2 H 1.712 0.003 2 703 509 61 ARG HG3 H 1.525 0.003 2 704 509 61 ARG HD2 H 3.286 0.006 2 705 509 61 ARG HD3 H 3.286 0.006 2 706 509 61 ARG HE H 7.561 0.004 1 707 509 61 ARG C C 174.531 0.011 1 708 509 61 ARG CA C 56.149 0.013 1 709 509 61 ARG CB C 31.984 0.04 1 710 509 61 ARG CG C 27.84 0.183 1 711 509 61 ARG CD C 43.42 0.065 1 712 509 61 ARG N N 120.282 0.044 1 713 509 61 ARG NE N 85.091 0.015 1 714 510 62 HIS H H 8.766 0.006 1 715 510 62 HIS HA H 5.128 0.004 1 716 510 62 HIS HB2 H 2.7 0.008 1 717 510 62 HIS HB3 H 3.388 0.007 1 718 510 62 HIS HD2 H 6.783 0.001 1 719 510 62 HIS HE1 H 7.698 0.002 1 720 510 62 HIS C C 174.763 0.003 1 721 510 62 HIS CA C 56.499 0.168 1 722 510 62 HIS CB C 35.219 0.06 1 723 510 62 HIS CD2 C 116.795 0 1 724 510 62 HIS CE1 C 137.89 0.008 1 725 510 62 HIS N N 122.738 0.037 1 726 511 63 HIS H H 9.314 0.007 1 727 511 63 HIS HA H 6.074 0.004 1 728 511 63 HIS HB2 H 2.908 0.008 1 729 511 63 HIS HB3 H 3.051 0.009 1 730 511 63 HIS HD2 H 6.638 0.001 1 731 511 63 HIS HE1 H 7.755 0.011 1 732 511 63 HIS C C 173.805 0.004 1 733 511 63 HIS CA C 53.886 0.091 1 734 511 63 HIS CB C 33.159 0.104 1 735 511 63 HIS CD2 C 123.145 0 1 736 511 63 HIS CE1 C 138.121 0.021 1 737 511 63 HIS N N 118.975 0.051 1 738 512 64 LEU H H 8.403 0.007 1 739 512 64 LEU HA H 4.382 0.006 1 740 512 64 LEU HB2 H 0.616 0.004 1 741 512 64 LEU HB3 H 0.628 0.002 1 742 512 64 LEU HG H 0.805 0.006 1 743 512 64 LEU HD1 H 0.295 0.005 2 744 512 64 LEU HD2 H -0.021 0.005 2 745 512 64 LEU C C 174.018 0 1 746 512 64 LEU CA C 54.038 0.112 1 747 512 64 LEU CB C 42.246 0.077 1 748 512 64 LEU CG C 27.379 0.047 1 749 512 64 LEU CD1 C 26.186 0.127 2 750 512 64 LEU CD2 C 23.882 0.09 2 751 512 64 LEU N N 125.887 0.403 1 752 513 65 ILE H H 8.885 0.003 1 753 513 65 ILE HA H 4.953 0.008 1 754 513 65 ILE HB H 1.505 0.006 1 755 513 65 ILE HG12 H 0.959 0.008 1 756 513 65 ILE HG13 H 1.286 0.008 1 757 513 65 ILE HG2 H 0.66 0.006 1 758 513 65 ILE HD1 H 0.649 0.006 1 759 513 65 ILE C C 175.456 0.062 1 760 513 65 ILE CA C 59.184 0.056 1 761 513 65 ILE CB C 40.899 0.079 1 762 513 65 ILE CG1 C 29.076 0.077 1 763 513 65 ILE CG2 C 17.671 0.077 1 764 513 65 ILE CD1 C 14.637 0.075 1 765 513 65 ILE N N 127.359 0.072 1 766 514 66 ILE H H 8.929 0.004 1 767 514 66 ILE HA H 4.391 0.006 1 768 514 66 ILE HB H 1.568 0.002 1 769 514 66 ILE HG12 H 0.924 0.007 1 770 514 66 ILE HG13 H 1.391 0.003 1 771 514 66 ILE HG2 H 0.68 0.004 1 772 514 66 ILE HD1 H 0.709 0.005 1 773 514 66 ILE C C 175.544 0 1 774 514 66 ILE CA C 60.181 0.102 1 775 514 66 ILE CB C 39.58 0.075 1 776 514 66 ILE CG1 C 27.011 0.001 1 777 514 66 ILE CG2 C 17.022 0.072 1 778 514 66 ILE CD1 C 13.934 0.091 1 779 514 66 ILE N N 126.969 0.047 1 780 515 67 ASN H H 8.112 0.008 1 781 515 67 ASN HA H 4.187 0.003 1 782 515 67 ASN HB2 H 2.638 0.007 2 783 515 67 ASN HB3 H 2.638 0.007 2 784 515 67 ASN HD21 H 6.488 0.006 2 785 515 67 ASN HD22 H 7.229 0.007 2 786 515 67 ASN C C 174.955 0.003 1 787 515 67 ASN CA C 57.082 0.026 1 788 515 67 ASN CB C 38.847 0.081 1 789 515 67 ASN N N 124.537 0.033 1 790 515 67 ASN ND2 N 112.493 0.022 1 791 516 68 GLU H H 8.156 0.003 1 792 516 68 GLU HA H 3.78 0.008 1 793 516 68 GLU HB2 H 1.776 0.007 2 794 516 68 GLU HB3 H 1.776 0.007 2 795 516 68 GLU HG2 H 2.08 0.005 2 796 516 68 GLU HG3 H 2.08 0.005 2 797 516 68 GLU C C 173.992 0.004 1 798 516 68 GLU CA C 55.067 0.065 1 799 516 68 GLU CB C 31.592 0.027 1 800 516 68 GLU CG C 36.182 0.05 1 801 516 68 GLU N N 117.395 0.022 1 802 517 69 ALA H H 8.703 0.003 1 803 517 69 ALA HA H 4.145 0.004 1 804 517 69 ALA HB H 1.257 0.003 1 805 517 69 ALA C C 177.314 0.002 1 806 517 69 ALA CA C 53.495 0.136 1 807 517 69 ALA CB C 18.842 0.087 1 808 517 69 ALA N N 125.988 0.032 1 809 518 70 MET H H 9.802 0.004 1 810 518 70 MET HA H 4.845 0.005 1 811 518 70 MET HB2 H 1.771 0.01 1 812 518 70 MET HB3 H 2.392 0.008 1 813 518 70 MET HG2 H 2.585 0.007 1 814 518 70 MET HG3 H 2.77 0.008 1 815 518 70 MET HE H 2.108 0 1 816 518 70 MET C C 177.647 0.006 1 817 518 70 MET CA C 53.07 0.088 1 818 518 70 MET CB C 35.877 0.044 1 819 518 70 MET CG C 32.172 0.081 1 820 518 70 MET CE C 16.928 0 1 821 518 70 MET N N 123.199 0.008 1 822 519 71 LEU H H 9.097 0.003 1 823 519 71 LEU HA H 3.822 0.006 1 824 519 71 LEU HB2 H 1.512 0.004 1 825 519 71 LEU HB3 H 1.739 0.015 1 826 519 71 LEU HG H 1.694 0.005 1 827 519 71 LEU HD1 H 0.775 0.009 2 828 519 71 LEU HD2 H 0.956 0.008 2 829 519 71 LEU C C 180.76 0.004 1 830 519 71 LEU CA C 59.358 0.087 1 831 519 71 LEU CB C 40.91 0.063 1 832 519 71 LEU CG C 27.008 0.081 1 833 519 71 LEU CD1 C 22.919 0.08 1 834 519 71 LEU CD2 C 25.262 0.27 1 835 519 71 LEU N N 123.266 0.041 1 836 520 72 GLU H H 9.071 0.005 1 837 520 72 GLU HA H 4.243 0.005 1 838 520 72 GLU HB2 H 2.103 0.01 2 839 520 72 GLU HB3 H 2.103 0.01 2 840 520 72 GLU HG2 H 2.202 0.014 1 841 520 72 GLU HG3 H 2.307 0.015 1 842 520 72 GLU C C 176.447 0.011 1 843 520 72 GLU CA C 58.255 0.121 1 844 520 72 GLU CB C 28.497 0.107 1 845 520 72 GLU CG C 36.002 0 1 846 520 72 GLU N N 115.379 0.032 1 847 521 73 ASP H H 8.089 0.004 1 848 521 73 ASP HA H 4.65 0 1 849 521 73 ASP HB2 H 2.915 0 2 850 521 73 ASP HB3 H 2.658 0 2 851 521 73 ASP C C 176.747 0.014 1 852 521 73 ASP CA C 55.79 0.075 1 853 521 73 ASP CB C 40.882 0.184 1 854 521 73 ASP N N 117.057 0.048 1 855 522 74 ALA H H 7.56 0.004 1 856 522 74 ALA HA H 4.138 0.011 1 857 522 74 ALA HB H 1.661 0.004 1 858 522 74 ALA C C 176.493 0.003 1 859 522 74 ALA CA C 53.668 0.028 1 860 522 74 ALA CB C 19.822 0.067 1 861 522 74 ALA N N 123.576 0.028 1 862 523 75 GLY H H 8.486 0.003 1 863 523 75 GLY HA2 H 4.024 0.006 1 864 523 75 GLY HA3 H 4.63 0.008 1 865 523 75 GLY C C 171.581 0.004 1 866 523 75 GLY CA C 44.966 0.147 1 867 523 75 GLY N N 107.939 0.059 1 868 524 76 HIS H H 9.138 0.009 1 869 524 76 HIS HA H 5.284 0 1 870 524 76 HIS HB2 H 3.148 0 2 871 524 76 HIS HB3 H 2.972 0 2 872 524 76 HIS HD2 H 6.987 0.004 1 873 524 76 HIS HE1 H 8.19 0 1 874 524 76 HIS C C 174.529 0.016 1 875 524 76 HIS CA C 55.966 0.177 1 876 524 76 HIS CB C 29.911 0.127 1 877 524 76 HIS CE1 C 137.306 0 1 878 524 76 HIS N N 119.624 0.094 1 879 525 77 TYR H H 9.571 0.006 1 880 525 77 TYR HA H 5.188 0 1 881 525 77 TYR HB2 H 2.265 0 1 882 525 77 TYR HB3 H 2.145 0 1 883 525 77 TYR HD1 H 7.189 0.003 3 884 525 77 TYR HD2 H 7.18 0.006 3 885 525 77 TYR HE1 H 6.896 0.003 1 886 525 77 TYR HE2 H 6.896 0 1 887 525 77 TYR C C 173.765 0.005 1 888 525 77 TYR CA C 57.235 0.038 1 889 525 77 TYR CB C 40.847 0.108 1 890 525 77 TYR CD1 C 133.606 0.133 3 891 525 77 TYR CD2 C 133.387 0.036 3 892 525 77 TYR CE1 C 118.577 0.012 3 893 525 77 TYR CE2 C 118.724 0 3 894 525 77 TYR N N 127.402 0.024 1 895 526 78 ALA H H 9.096 0.004 1 896 526 78 ALA HA H 5.595 0.007 1 897 526 78 ALA HB H 1.16 0.005 1 898 526 78 ALA C C 175.256 0.002 1 899 526 78 ALA CA C 49.674 0.054 1 900 526 78 ALA CB C 24.106 0.062 1 901 526 78 ALA N N 121.895 0.021 1 902 527 79 LEU H H 8.164 0.004 1 903 527 79 LEU HA H 4.566 0.006 1 904 527 79 LEU HB2 H 0.383 0.009 1 905 527 79 LEU HB3 H 1.146 0.004 1 906 527 79 LEU HG H 0.67 0.003 1 907 527 79 LEU HD1 H -0.316 0.005 2 908 527 79 LEU HD2 H -0.2 0.006 2 909 527 79 LEU C C 175.945 0.01 1 910 527 79 LEU CA C 52.867 0.068 1 911 527 79 LEU CB C 42.946 0.077 1 912 527 79 LEU CG C 27.058 0.043 1 913 527 79 LEU CD1 C 24.064 0.127 2 914 527 79 LEU CD2 C 23.454 0.136 2 915 527 79 LEU N N 121.83 0.02 1 916 528 80 CYS H H 8.974 0.003 1 917 528 80 CYS HA H 4.983 0.007 1 918 528 80 CYS HB2 H 2.932 0.008 2 919 528 80 CYS HB3 H 2.594 0.007 2 920 528 80 CYS HG H 2.761 0 1 921 528 80 CYS C C 174.337 0.009 1 922 528 80 CYS CA C 57.228 0.122 1 923 528 80 CYS CB C 29.887 0.098 1 924 528 80 CYS N N 122.905 0.025 1 925 529 81 THR H H 8.66 0.004 1 926 529 81 THR HA H 4.693 0.002 1 927 529 81 THR HB H 4.342 0.009 1 928 529 81 THR HG2 H 0.769 0.007 1 929 529 81 THR C C 175.292 0.002 1 930 529 81 THR CA C 59.531 0.063 1 931 529 81 THR CB C 71.282 0.233 1 932 529 81 THR CG2 C 22.325 0.154 1 933 529 81 THR N N 116.293 0.049 1 934 530 82 SER H H 9.373 0.005 1 935 530 82 SER HA H 4.255 0.003 1 936 530 82 SER HB2 H 4.042 0.002 2 937 530 82 SER HB3 H 4.042 0.002 2 938 530 82 SER C C 175.719 0 1 939 530 82 SER CA C 59.97 0.086 1 940 530 82 SER CB C 62.914 0.04 1 941 530 82 SER N N 115.09 0.022 1 942 531 83 GLY H H 8.145 0.005 1 943 531 83 GLY HA2 H 4.446 0.01 1 944 531 83 GLY HA3 H 3.487 0.009 1 945 531 83 GLY C C 173.708 0.002 1 946 531 83 GLY CA C 45.032 0.156 1 947 531 83 GLY N N 108.629 0.029 1 948 532 84 GLY H H 7.518 0.005 1 949 532 84 GLY HA2 H 4.027 0.003 1 950 532 84 GLY HA3 H 4.152 0.014 1 951 532 84 GLY C C 170.571 0.001 1 952 532 84 GLY CA C 45.443 0.173 1 953 532 84 GLY N N 109.085 0.021 1 954 533 85 GLN H H 8.302 0.003 1 955 533 85 GLN HA H 5.329 0.005 1 956 533 85 GLN HB2 H 1.95 0.015 2 957 533 85 GLN HB3 H 1.95 0.015 2 958 533 85 GLN HE21 H 6.659 0 2 959 533 85 GLN HE22 H 7.056 0 2 960 533 85 GLN C C 174.087 0.007 1 961 533 85 GLN CA C 54.453 0.09 1 962 533 85 GLN CB C 32.474 0.053 1 963 533 85 GLN CG C 33.656 0.05 1 964 533 85 GLN N N 116.769 0.021 1 965 533 85 GLN NE2 N 109.986 0 1 966 534 86 ALA H H 8.863 0.006 1 967 534 86 ALA HA H 4.845 0.007 1 968 534 86 ALA HB H 1.511 0.003 1 969 534 86 ALA C C 174.509 0.005 1 970 534 86 ALA CA C 50.792 0.067 1 971 534 86 ALA CB C 22.023 0.055 1 972 534 86 ALA N N 126.978 0.156 1 973 535 87 LEU H H 8.438 0.004 1 974 535 87 LEU HA H 5.386 0.009 1 975 535 87 LEU HB2 H 1.546 0.008 1 976 535 87 LEU HB3 H 1.693 0.009 1 977 535 87 LEU HG H 1.563 0.001 1 978 535 87 LEU HD1 H 0.784 0.008 2 979 535 87 LEU HD2 H 0.835 0.002 2 980 535 87 LEU C C 176.477 0.003 1 981 535 87 LEU CA C 54.253 0.102 1 982 535 87 LEU CB C 46.315 0.072 1 983 535 87 LEU CG C 27.675 0.14 1 984 535 87 LEU CD1 C 25.052 0.165 2 985 535 87 LEU CD2 C 25.041 0.074 2 986 535 87 LEU N N 122.725 0.021 1 987 536 88 ALA H H 9.336 0.004 1 988 536 88 ALA HA H 4.74 0.002 1 989 536 88 ALA HB H 1.374 0.004 1 990 536 88 ALA C C 174.31 0.004 1 991 536 88 ALA CA C 51.928 0.055 1 992 536 88 ALA CB C 24.477 0.103 1 993 536 88 ALA N N 125.405 0.053 1 994 537 89 GLU H H 9.296 0.007 1 995 537 89 GLU HA H 4.919 0 1 996 537 89 GLU HB2 H 1.668 0 2 997 537 89 GLU HB3 H 1.668 0 2 998 537 89 GLU C C 174.79 0.001 1 999 537 89 GLU CA C 54.758 0.147 1 1000 537 89 GLU CB C 32.505 0.218 1 1001 537 89 GLU CG C 36.205 0 1 1002 537 89 GLU N N 121.895 0.029 1 1003 538 90 LEU H H 9.274 0.006 1 1004 538 90 LEU HA H 5.365 0.01 1 1005 538 90 LEU HB2 H 2.408 0.007 1 1006 538 90 LEU HB3 H 1.503 0.006 1 1007 538 90 LEU HG H 1.296 0.006 1 1008 538 90 LEU HD1 H 0.784 0.002 2 1009 538 90 LEU HD2 H 0.746 0.009 2 1010 538 90 LEU C C 175.931 0.025 1 1011 538 90 LEU CA C 53.389 0.09 1 1012 538 90 LEU CB C 45.315 0.079 1 1013 538 90 LEU CG C 28.064 0.033 1 1014 538 90 LEU CD1 C 25.243 0 2 1015 538 90 LEU CD2 C 25.616 0.02 2 1016 538 90 LEU N N 125.064 0.143 1 1017 539 91 ILE H H 8.867 0.007 1 1018 539 91 ILE HA H 4.282 0.009 1 1019 539 91 ILE HB H 1.777 0.006 1 1020 539 91 ILE HG12 H 1.488 0 1 1021 539 91 ILE HG13 H 1.132 0.005 1 1022 539 91 ILE HG2 H 0.881 0.006 1 1023 539 91 ILE HD1 H 0.873 0.017 1 1024 539 91 ILE C C 173.958 0.009 1 1025 539 91 ILE CA C 61.171 0.043 1 1026 539 91 ILE CB C 39.901 0.068 1 1027 539 91 ILE CG1 C 28.204 0.097 1 1028 539 91 ILE CG2 C 17.553 0.04 1 1029 539 91 ILE CD1 C 13.444 0.13 1 1030 539 91 ILE N N 130.885 0.063 1 1031 540 92 VAL H H 7.88 0.003 1 1032 540 92 VAL HA H 4.77 0 1 1033 540 92 VAL HB H 1.861 0.007 1 1034 540 92 VAL HG1 H 0.56 0.004 2 1035 540 92 VAL HG2 H 0.705 0.006 2 1036 540 92 VAL C C 174.948 0.002 1 1037 540 92 VAL CA C 60.316 0.083 1 1038 540 92 VAL CB C 33.691 0.106 1 1039 540 92 VAL CG1 C 21.55 0.084 1 1040 540 92 VAL CG2 C 19.64 0.066 1 1041 540 92 VAL N N 125.478 0.022 1 1042 541 93 GLN H H 9.066 0.005 1 1043 541 93 GLN HA H 4.618 0 1 1044 541 93 GLN HB2 H 2.08 0 2 1045 541 93 GLN HB3 H 2.08 0 2 1046 541 93 GLN HG2 H 2.265 0 2 1047 541 93 GLN HG3 H 2.265 0 2 1048 541 93 GLN HE21 H 7.298 0.001 1 1049 541 93 GLN HE22 H 6.794 0 1 1050 541 93 GLN C C 174.952 0.003 1 1051 541 93 GLN CA C 54.372 0.047 1 1052 541 93 GLN CB C 31.571 0.036 1 1053 541 93 GLN CG C 33.91 0.028 1 1054 541 93 GLN N N 126.082 0.028 1 1055 541 93 GLN NE2 N 111.141 0 1 1056 542 94 GLU H H 8.742 0.004 1 1057 542 94 GLU HA H 4.312 0.004 1 1058 542 94 GLU HB2 H 1.995 0.002 1 1059 542 94 GLU HB3 H 2.096 0.019 1 1060 542 94 GLU HG2 H 2.266 0.003 2 1061 542 94 GLU HG3 H 2.364 0.007 2 1062 542 94 GLU C C 175.419 0 1 1063 542 94 GLU CA C 57.108 0.05 1 1064 542 94 GLU CB C 31.266 0.041 1 1065 542 94 GLU CG C 37.116 0.053 1 1066 542 94 GLU N N 122.178 0.019 1 1067 543 95 LYS H H 7.951 0.004 1 1068 543 95 LYS HA H 4.155 0.001 1 1069 543 95 LYS HB2 H 1.826 0.002 2 1070 543 95 LYS HB3 H 1.826 0.002 2 1071 543 95 LYS HG2 H 1.394 0.003 2 1072 543 95 LYS HG3 H 1.394 0.003 2 1073 543 95 LYS HD2 H 1.689 0.003 2 1074 543 95 LYS HD3 H 1.689 0.003 2 1075 543 95 LYS HE2 H 2.997 0.004 2 1076 543 95 LYS HE3 H 2.997 0.004 2 1077 543 95 LYS C C 180.846 0 1 1078 543 95 LYS CA C 57.812 0.127 1 1079 543 95 LYS CB C 33.728 0 1 1080 543 95 LYS CG C 24.553 0.03 1 1081 543 95 LYS CD C 29.234 0.044 1 1082 543 95 LYS N N 125.393 0.013 1 stop_ save_