data_30010 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Amphiphysin SH3 in complex with Chikungunya virus nsP3 peptide ; _BMRB_accession_number 30010 _BMRB_flat_file_name bmr30010.str _Entry_type original _Submission_date 2016-02-04 _Accession_date 2016-02-04 _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 Tossavainen H. . . 2 Aitio O. . . 3 Hellman M. . . 4 Saksela K. . . 5 Permi P. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 610 "13C chemical shifts" 334 "15N chemical shifts" 105 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-11-21 update BMRB 'update entry citation' 2016-06-13 original author 'original release' stop_ _Original_release_date 2016-06-13 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Basis of the High Affinity Interaction between the Alphavirus Nonstructural Protein-3 (nsP3) and the SH3 Domain of Amphiphysin-2 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27268056 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tossavainen H. . . 2 Aitio O. . . 3 Hellman M. . . 4 Saksela K. . . 5 Permi P. . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 291 _Journal_issue 31 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 16307 _Page_last 16317 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Myc box-dependent-interacting protein 1, CHIKV nsP3 peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 9356.412 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 81 _Mol_residue_sequence ; GRLDLPPGFMFKVQAQHDYT ATDTDELQLKAGDVVLVIPF QNPEEQDEGWLMGVKESDWN QHKELEKCRGVFPENFTERV P ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 513 GLY 2 514 ARG 3 515 LEU 4 516 ASP 5 517 LEU 6 518 PRO 7 519 PRO 8 520 GLY 9 521 PHE 10 522 MET 11 523 PHE 12 524 LYS 13 525 VAL 14 526 GLN 15 527 ALA 16 528 GLN 17 529 HIS 18 530 ASP 19 531 TYR 20 532 THR 21 533 ALA 22 534 THR 23 535 ASP 24 536 THR 25 537 ASP 26 538 GLU 27 539 LEU 28 540 GLN 29 541 LEU 30 542 LYS 31 543 ALA 32 544 GLY 33 545 ASP 34 546 VAL 35 547 VAL 36 548 LEU 37 549 VAL 38 550 ILE 39 551 PRO 40 552 PHE 41 553 GLN 42 554 ASN 43 555 PRO 44 556 GLU 45 557 GLU 46 558 GLN 47 559 ASP 48 560 GLU 49 561 GLY 50 562 TRP 51 563 LEU 52 564 MET 53 565 GLY 54 566 VAL 55 567 LYS 56 568 GLU 57 569 SER 58 570 ASP 59 571 TRP 60 572 ASN 61 573 GLN 62 574 HIS 63 575 LYS 64 576 GLU 65 577 LEU 66 578 GLU 67 579 LYS 68 580 CYS 69 581 ARG 70 582 GLY 71 583 VAL 72 584 PHE 73 585 PRO 74 586 GLU 75 587 ASN 76 588 PHE 77 589 THR 78 590 GLU 79 591 ARG 80 592 VAL 81 593 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 1938.266 _Mol_thiol_state 'not present' _Details . _Residue_count 17 _Mol_residue_sequence ; STVPVAPPRRRRGRNLT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1728 SER 2 1729 THR 3 1730 VAL 4 1731 PRO 5 1732 VAL 6 1733 ALA 7 1734 PRO 8 1735 PRO 9 1736 ARG 10 1737 ARG 11 1738 ARG 12 1739 ARG 13 1740 GLY 14 1741 ARG 15 1742 ASN 16 1743 LEU 17 1744 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'BIN1, AMPHL' $entity_2 'Chikungunya virus' 37124 Viruses . Chikungunya virus . 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_1 'recombinant technology' . Escherichia coli . . $entity_2 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.5 mM [U-13C; U-15N] amphiphysin 2 SH3, 0.5 mM [U-13C; U-15N] CHIKV nsP3 peptide, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_2 0.5 mM '[U-13C; U-15N]' $entity_1 0.5 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _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_ save_2D_(HB)CB(CGCDCE)HE_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCDCE)HE' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCD)HD_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _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 pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 C 13 'methyl carbons' ppm 0 internal indirect . . . 0.25144953 water H 1 protons ppm 4.77 internal direct . . . 1 'liquid anhydrous ammonia' N 15 nitrogen ppm 0 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D H(CCO)NH' '3D C(CCO)NH' '3D HCCH-COSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '2D (HB)CB(CGCDCE)HE' '2D (HB)CB(CGCD)HD' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 1 513 1 GLY CA C 44.483 0.024 . 2 513 1 GLY HA2 H 3.738 0.001 . 3 513 1 GLY HA3 H 3.738 0.001 . 4 514 2 ARG CA C 57.404 0.013 . 5 514 2 ARG CB C 33.165 0.060 . 6 514 2 ARG CD C 45.517 0.053 . 7 514 2 ARG CG C 26.499 0.062 . 8 514 2 ARG HA H 4.381 0.004 . 9 514 2 ARG HE H 7.509 0.005 . 10 514 2 ARG HG2 H 1.670 0.001 . 11 514 2 ARG HG3 H 1.579 0.009 . 12 514 2 ARG NE N 84.570 0.836 . 13 514 2 ARG HB2 H 1.795 0.003 . 14 514 2 ARG HB3 H 1.795 0.003 . 15 514 2 ARG HD2 H 3.604 0.000 . 16 514 2 ARG HD3 H 3.604 0.000 . 17 515 3 LEU CA C 57.082 0.089 . 18 515 3 LEU CB C 43.877 0.017 . 19 515 3 LEU CD1 C 25.932 0.028 . 20 515 3 LEU CD2 C 24.199 0.063 . 21 515 3 LEU CG C 28.056 0.029 . 22 515 3 LEU H H 8.917 0.006 . 23 515 3 LEU HA H 4.317 0.014 . 24 515 3 LEU HB2 H 1.714 0.008 . 25 515 3 LEU HB3 H 1.628 0.020 . 26 515 3 LEU HG H 1.730 0.018 . 27 515 3 LEU N N 122.413 0.030 . 28 515 3 LEU HD1 H 0.932 0.016 . 29 515 3 LEU HD2 H 0.861 0.012 . 30 516 4 ASP CA C 53.801 0.012 . 31 516 4 ASP CB C 41.401 0.030 . 32 516 4 ASP H H 8.884 0.004 . 33 516 4 ASP HA H 4.659 0.003 . 34 516 4 ASP HB2 H 2.765 0.007 . 35 516 4 ASP HB3 H 2.717 0.005 . 36 516 4 ASP N N 114.959 0.015 . 37 517 5 LEU CA C 53.435 0.064 . 38 517 5 LEU CB C 43.076 0.009 . 39 517 5 LEU CD1 C 25.525 0.025 . 40 517 5 LEU CD2 C 23.173 0.016 . 41 517 5 LEU CG C 27.887 0.023 . 42 517 5 LEU H H 8.496 0.003 . 43 517 5 LEU HA H 4.409 0.012 . 44 517 5 LEU HB2 H 1.375 0.006 . 45 517 5 LEU HB3 H 0.722 0.004 . 46 517 5 LEU HG H 1.367 0.015 . 47 517 5 LEU N N 121.762 0.006 . 48 517 5 LEU HD1 H 0.300 0.006 . 49 517 5 LEU HD2 H 0.207 0.004 . 50 518 6 PRO CA C 62.444 0.059 . 51 518 6 PRO CB C 30.698 0.084 . 52 518 6 PRO CD C 50.035 0.036 . 53 518 6 PRO CG C 27.484 0.017 . 54 518 6 PRO HA H 4.062 0.013 . 55 518 6 PRO HB3 H 1.186 0.004 . 56 518 6 PRO HB2 H 0.960 0.014 . 57 518 6 PRO HD2 H 2.741 0.013 . 58 518 6 PRO HD3 H 1.806 0.006 . 59 518 6 PRO HG2 H 1.126 0.010 . 60 518 6 PRO HG3 H 0.258 0.014 . 61 519 7 PRO CA C 64.535 0.042 . 62 519 7 PRO CB C 32.241 0.024 . 63 519 7 PRO CD C 51.792 0.007 . 64 519 7 PRO CG C 28.807 0.032 . 65 519 7 PRO HA H 4.285 0.007 . 66 519 7 PRO HB2 H 2.281 0.005 . 67 519 7 PRO HB3 H 1.837 0.007 . 68 519 7 PRO HD3 H 3.884 0.001 . 69 519 7 PRO HD2 H 3.356 0.007 . 70 519 7 PRO HG3 H 2.125 0.003 . 71 519 7 PRO HG2 H 2.057 0.010 . 72 520 8 GLY CA C 46.305 0.012 . 73 520 8 GLY H H 8.754 0.004 . 74 520 8 GLY HA2 H 3.791 0.007 . 75 520 8 GLY HA3 H 3.581 0.006 . 76 520 8 GLY N N 109.518 0.024 . 77 521 9 PHE CA C 60.293 0.022 . 78 521 9 PHE CB C 41.141 0.026 . 79 521 9 PHE CD1 C 132.466 0.029 . 80 521 9 PHE CE1 C 132.321 0.037 . 81 521 9 PHE CZ C 129.502 0.035 . 82 521 9 PHE H H 7.572 0.003 . 83 521 9 PHE HA H 3.946 0.002 . 84 521 9 PHE HB2 H 3.144 0.005 . 85 521 9 PHE HB3 H 2.637 0.009 . 86 521 9 PHE HZ H 7.203 0.003 . 87 521 9 PHE N N 116.479 0.014 . 88 521 9 PHE HD1 H 6.855 0.003 . 89 521 9 PHE HD2 H 6.855 0.003 . 90 521 9 PHE HE1 H 7.096 0.005 . 91 521 9 PHE HE2 H 7.096 0.005 . 92 522 10 MET CA C 58.200 0.027 . 93 522 10 MET CB C 37.024 0.013 . 94 522 10 MET CE C 17.198 0.020 . 95 522 10 MET CG C 31.773 0.020 . 96 522 10 MET H H 8.206 0.004 . 97 522 10 MET HA H 4.026 0.004 . 98 522 10 MET HB3 H 1.945 0.004 . 99 522 10 MET HB2 H 0.792 0.004 . 100 522 10 MET HG2 H 2.428 0.019 . 101 522 10 MET HG3 H 2.342 0.002 . 102 522 10 MET N N 125.696 0.023 . 103 522 10 MET HE H 1.887 0.000 . 104 523 11 PHE CA C 57.516 0.054 . 105 523 11 PHE CB C 39.209 0.020 . 106 523 11 PHE CD1 C 133.014 0.009 . 107 523 11 PHE CE1 C 131.779 0.088 . 108 523 11 PHE CZ C 131.225 0.003 . 109 523 11 PHE H H 5.935 0.007 . 110 523 11 PHE HA H 4.214 0.002 . 111 523 11 PHE HB2 H 3.450 0.005 . 112 523 11 PHE HB3 H 3.215 0.005 . 113 523 11 PHE HZ H 6.887 0.002 . 114 523 11 PHE N N 109.161 0.016 . 115 523 11 PHE HD1 H 6.809 0.003 . 116 523 11 PHE HD2 H 6.809 0.003 . 117 523 11 PHE HE1 H 7.119 0.009 . 118 523 11 PHE HE2 H 7.119 0.009 . 119 524 12 LYS CA C 56.472 0.017 . 120 524 12 LYS CB C 36.779 0.039 . 121 524 12 LYS CD C 30.980 0.100 . 122 524 12 LYS CE C 42.881 0.015 . 123 524 12 LYS CG C 27.339 0.025 . 124 524 12 LYS H H 9.298 0.004 . 125 524 12 LYS HA H 5.575 0.002 . 126 524 12 LYS HB2 H 2.045 0.007 . 127 524 12 LYS HB3 H 1.742 0.003 . 128 524 12 LYS HD2 H 1.683 0.000 . 129 524 12 LYS HD3 H 1.601 0.011 . 130 524 12 LYS HE3 H 2.888 0.008 . 131 524 12 LYS HE2 H 2.665 0.011 . 132 524 12 LYS HG3 H 1.788 0.004 . 133 524 12 LYS HG2 H 1.454 0.007 . 134 524 12 LYS N N 116.620 0.024 . 135 525 13 VAL CA C 59.588 0.045 . 136 525 13 VAL CB C 37.084 0.037 . 137 525 13 VAL CG1 C 23.635 0.036 . 138 525 13 VAL CG2 C 20.845 0.001 . 139 525 13 VAL H H 8.966 0.003 . 140 525 13 VAL HA H 5.334 0.001 . 141 525 13 VAL HB H 2.006 0.009 . 142 525 13 VAL N N 110.045 0.041 . 143 525 13 VAL HG1 H 1.104 0.005 . 144 525 13 VAL HG2 H 0.693 0.001 . 145 526 14 GLN CA C 54.295 0.029 . 146 526 14 GLN CB C 33.509 0.039 . 147 526 14 GLN CG C 34.337 0.039 . 148 526 14 GLN H H 9.396 0.004 . 149 526 14 GLN HA H 5.414 0.006 . 150 526 14 GLN HB2 H 1.906 0.008 . 151 526 14 GLN HB3 H 1.692 0.004 . 152 526 14 GLN HE21 H 7.636 0.001 . 153 526 14 GLN HE22 H 6.826 0.005 . 154 526 14 GLN N N 117.783 0.011 . 155 526 14 GLN NE2 N 110.206 0.007 . 156 526 14 GLN HG2 H 1.975 0.007 . 157 526 14 GLN HG3 H 1.975 0.007 . 158 527 15 ALA CA C 54.188 0.025 . 159 527 15 ALA CB C 19.401 0.046 . 160 527 15 ALA H H 9.500 0.003 . 161 527 15 ALA HA H 4.405 0.003 . 162 527 15 ALA N N 128.760 0.014 . 163 527 15 ALA HB H 1.550 0.006 . 164 528 16 GLN CA C 55.998 0.021 . 165 528 16 GLN CB C 31.520 0.057 . 166 528 16 GLN CG C 35.424 0.078 . 167 528 16 GLN H H 9.799 0.003 . 168 528 16 GLN HA H 4.250 0.006 . 169 528 16 GLN HB3 H 1.898 0.002 . 170 528 16 GLN HB2 H 1.729 0.005 . 171 528 16 GLN HE22 H 7.023 0.002 . 172 528 16 GLN HE21 H 6.883 0.001 . 173 528 16 GLN HG3 H 2.327 0.007 . 174 528 16 GLN HG2 H 2.151 0.010 . 175 528 16 GLN N N 122.690 0.032 . 176 528 16 GLN NE2 N 112.189 0.007 . 177 529 17 HIS CA C 54.961 0.015 . 178 529 17 HIS CB C 36.816 0.068 . 179 529 17 HIS CD2 C 120.717 0.058 . 180 529 17 HIS CE1 C 139.391 0.042 . 181 529 17 HIS H H 7.492 0.003 . 182 529 17 HIS HA H 4.613 0.008 . 183 529 17 HIS HB3 H 3.207 0.004 . 184 529 17 HIS HB2 H 2.575 0.007 . 185 529 17 HIS HD2 H 6.687 0.006 . 186 529 17 HIS HE1 H 7.730 0.009 . 187 529 17 HIS N N 113.656 0.031 . 188 530 18 ASP CA C 55.641 0.022 . 189 530 18 ASP CB C 41.844 0.018 . 190 530 18 ASP H H 8.638 0.002 . 191 530 18 ASP HA H 4.485 0.009 . 192 530 18 ASP HB2 H 2.811 0.001 . 193 530 18 ASP HB3 H 2.659 0.006 . 194 530 18 ASP N N 118.031 0.024 . 195 531 19 TYR CA C 59.689 0.020 . 196 531 19 TYR CB C 42.567 0.059 . 197 531 19 TYR CD1 C 133.818 0.033 . 198 531 19 TYR CE1 C 118.391 0.041 . 199 531 19 TYR H H 9.066 0.006 . 200 531 19 TYR HA H 4.717 0.004 . 201 531 19 TYR HB2 H 2.656 0.007 . 202 531 19 TYR HB3 H 2.504 0.004 . 203 531 19 TYR N N 119.646 0.033 . 204 531 19 TYR HD1 H 6.860 0.006 . 205 531 19 TYR HD2 H 6.860 0.006 . 206 531 19 TYR HE1 H 6.776 0.008 . 207 531 19 TYR HE2 H 6.776 0.008 . 208 532 20 THR CA C 62.418 0.022 . 209 532 20 THR CB C 70.135 0.027 . 210 532 20 THR CG2 C 22.529 0.058 . 211 532 20 THR H H 7.563 0.001 . 212 532 20 THR HA H 4.099 0.001 . 213 532 20 THR HB H 3.718 0.005 . 214 532 20 THR N N 123.402 0.041 . 215 532 20 THR HG2 H 1.098 0.007 . 216 533 21 ALA CA C 54.099 0.027 . 217 533 21 ALA CB C 20.862 0.033 . 218 533 21 ALA H H 7.701 0.002 . 219 533 21 ALA HA H 4.300 0.007 . 220 533 21 ALA N N 126.470 0.023 . 221 533 21 ALA HB H 1.445 0.007 . 222 534 22 THR CA C 62.691 0.052 . 223 534 22 THR CB C 71.348 0.025 . 224 534 22 THR CG2 C 22.832 0.059 . 225 534 22 THR H H 9.164 0.005 . 226 534 22 THR HA H 4.402 0.001 . 227 534 22 THR HB H 4.378 0.000 . 228 534 22 THR N N 112.058 0.038 . 229 534 22 THR HG2 H 1.257 0.005 . 230 535 23 ASP CA C 53.367 0.018 . 231 535 23 ASP CB C 44.581 0.036 . 232 535 23 ASP H H 7.545 0.003 . 233 535 23 ASP HA H 4.807 0.000 . 234 535 23 ASP HB2 H 2.818 0.011 . 235 535 23 ASP HB3 H 2.593 0.000 . 236 535 23 ASP N N 117.222 0.010 . 237 536 24 THR CA C 64.983 0.017 . 238 536 24 THR CB C 69.835 0.027 . 239 536 24 THR CG2 C 23.177 0.056 . 240 536 24 THR H H 9.414 0.002 . 241 536 24 THR HA H 4.176 0.004 . 242 536 24 THR HB H 4.446 0.011 . 243 536 24 THR N N 110.209 0.011 . 244 536 24 THR HG2 H 1.324 0.011 . 245 537 25 ASP CA C 54.044 0.022 . 246 537 25 ASP CB C 40.868 0.011 . 247 537 25 ASP H H 8.411 0.003 . 248 537 25 ASP HA H 4.798 0.000 . 249 537 25 ASP HB2 H 3.137 0.004 . 250 537 25 ASP HB3 H 2.566 0.004 . 251 537 25 ASP N N 117.450 0.037 . 252 538 26 GLU CA C 55.655 0.043 . 253 538 26 GLU CB C 33.545 0.011 . 254 538 26 GLU CG C 37.446 0.079 . 255 538 26 GLU H H 7.319 0.003 . 256 538 26 GLU HA H 5.222 0.012 . 257 538 26 GLU HB3 H 2.526 0.007 . 258 538 26 GLU HB2 H 2.282 0.004 . 259 538 26 GLU HG2 H 2.359 0.007 . 260 538 26 GLU HG3 H 2.207 0.005 . 261 538 26 GLU N N 116.850 0.036 . 262 539 27 LEU CA C 55.081 0.033 . 263 539 27 LEU CB C 44.951 0.018 . 264 539 27 LEU CD1 C 27.118 0.072 . 265 539 27 LEU CD2 C 24.399 0.000 . 266 539 27 LEU CG C 27.606 0.008 . 267 539 27 LEU H H 8.874 0.003 . 268 539 27 LEU HA H 4.380 0.004 . 269 539 27 LEU HB3 H 1.448 0.000 . 270 539 27 LEU HB2 H 1.291 0.002 . 271 539 27 LEU HG H 1.456 0.013 . 272 539 27 LEU N N 119.795 0.026 . 273 539 27 LEU HD1 H 0.706 0.011 . 274 539 27 LEU HD2 H 0.867 0.005 . 275 540 28 GLN CA C 56.144 0.095 . 276 540 28 GLN CB C 29.929 0.056 . 277 540 28 GLN CG C 33.737 0.067 . 278 540 28 GLN H H 7.916 0.002 . 279 540 28 GLN HA H 4.721 0.000 . 280 540 28 GLN HE21 H 7.500 0.000 . 281 540 28 GLN HE22 H 6.808 0.000 . 282 540 28 GLN HG2 H 2.536 0.019 . 283 540 28 GLN HG3 H 2.413 0.008 . 284 540 28 GLN N N 117.999 0.015 . 285 540 28 GLN NE2 N 110.011 0.023 . 286 540 28 GLN HB2 H 2.055 0.001 . 287 540 28 GLN HB3 H 2.055 0.001 . 288 541 29 LEU CA C 54.226 0.033 . 289 541 29 LEU CB C 46.267 0.062 . 290 541 29 LEU CD1 C 25.826 0.064 . 291 541 29 LEU CD2 C 24.907 0.015 . 292 541 29 LEU CG C 26.979 0.038 . 293 541 29 LEU H H 9.095 0.002 . 294 541 29 LEU HA H 4.982 0.003 . 295 541 29 LEU HB2 H 1.946 0.011 . 296 541 29 LEU HB3 H 1.175 0.004 . 297 541 29 LEU HG H 1.756 0.012 . 298 541 29 LEU N N 122.523 0.024 . 299 541 29 LEU HD1 H 0.640 0.008 . 300 541 29 LEU HD2 H 0.605 0.010 . 301 542 30 LYS CA C 54.153 0.043 . 302 542 30 LYS CB C 35.023 0.021 . 303 542 30 LYS CD C 29.571 0.027 . 304 542 30 LYS CE C 43.168 0.022 . 305 542 30 LYS CG C 25.339 0.051 . 306 542 30 LYS H H 9.153 0.004 . 307 542 30 LYS HA H 4.784 0.005 . 308 542 30 LYS HB2 H 1.715 0.002 . 309 542 30 LYS HB3 H 1.637 0.008 . 310 542 30 LYS HE2 H 3.034 0.000 . 311 542 30 LYS HE3 H 2.971 0.006 . 312 542 30 LYS N N 124.327 0.038 . 313 542 30 LYS HD2 H 1.677 0.000 . 314 542 30 LYS HD3 H 1.677 0.000 . 315 542 30 LYS HG2 H 1.431 0.006 . 316 542 30 LYS HG3 H 1.431 0.006 . 317 543 31 ALA CA C 55.377 0.017 . 318 543 31 ALA CB C 18.442 0.044 . 319 543 31 ALA H H 8.996 0.005 . 320 543 31 ALA HA H 3.313 0.014 . 321 543 31 ALA N N 123.485 0.019 . 322 543 31 ALA HB H 1.098 0.008 . 323 544 32 GLY CA C 45.596 0.007 . 324 544 32 GLY H H 8.802 0.004 . 325 544 32 GLY HA3 H 4.537 0.002 . 326 544 32 GLY HA2 H 3.515 0.005 . 327 544 32 GLY N N 111.162 0.018 . 328 545 33 ASP CA C 57.154 0.023 . 329 545 33 ASP CB C 42.922 0.011 . 330 545 33 ASP H H 8.809 0.005 . 331 545 33 ASP HA H 4.491 0.003 . 332 545 33 ASP HB2 H 2.749 0.002 . 333 545 33 ASP HB3 H 2.271 0.003 . 334 545 33 ASP N N 121.203 0.015 . 335 546 34 VAL CA C 63.203 0.051 . 336 546 34 VAL CB C 33.149 0.050 . 337 546 34 VAL CG1 C 23.259 0.048 . 338 546 34 VAL CG2 C 22.989 0.011 . 339 546 34 VAL H H 8.588 0.003 . 340 546 34 VAL HA H 4.770 0.000 . 341 546 34 VAL HB H 2.044 0.018 . 342 546 34 VAL N N 121.806 0.033 . 343 546 34 VAL HG1 H 1.063 0.007 . 344 546 34 VAL HG2 H 0.921 0.017 . 345 547 35 VAL CA C 62.348 0.040 . 346 547 35 VAL CB C 35.152 0.025 . 347 547 35 VAL CG1 C 23.349 0.044 . 348 547 35 VAL CG2 C 22.267 0.043 . 349 547 35 VAL H H 9.498 0.002 . 350 547 35 VAL HA H 4.159 0.003 . 351 547 35 VAL HB H 1.400 0.009 . 352 547 35 VAL N N 128.294 0.033 . 353 547 35 VAL HG1 H 0.239 0.013 . 354 547 35 VAL HG2 H 0.254 0.013 . 355 548 36 LEU CA C 54.964 0.002 . 356 548 36 LEU CB C 41.092 0.010 . 357 548 36 LEU CD1 C 27.096 0.006 . 358 548 36 LEU CD2 C 24.566 0.058 . 359 548 36 LEU CG C 28.551 0.106 . 360 548 36 LEU H H 9.179 0.002 . 361 548 36 LEU HA H 4.580 0.004 . 362 548 36 LEU HB2 H 2.064 0.009 . 363 548 36 LEU HB3 H 1.049 0.003 . 364 548 36 LEU HG H 1.651 0.013 . 365 548 36 LEU N N 124.725 0.028 . 366 548 36 LEU HD1 H 0.524 0.014 . 367 548 36 LEU HD2 H 0.711 0.008 . 368 549 37 VAL CA C 65.257 0.028 . 369 549 37 VAL CB C 32.075 0.013 . 370 549 37 VAL CG2 C 25.424 0.048 . 371 549 37 VAL CG1 C 22.532 0.067 . 372 549 37 VAL H H 8.587 0.005 . 373 549 37 VAL HA H 4.367 0.006 . 374 549 37 VAL HB H 1.103 0.008 . 375 549 37 VAL N N 124.735 0.008 . 376 549 37 VAL HG2 H 0.898 0.004 . 377 549 37 VAL HG1 H 0.814 0.017 . 378 550 38 ILE CA C 59.086 0.028 . 379 550 38 ILE CB C 40.217 0.016 . 380 550 38 ILE CD1 C 14.732 0.033 . 381 550 38 ILE CG1 C 25.869 0.005 . 382 550 38 ILE CG2 C 18.568 0.009 . 383 550 38 ILE H H 8.063 0.003 . 384 550 38 ILE HA H 4.521 0.000 . 385 550 38 ILE HB H 1.869 0.011 . 386 550 38 ILE HG13 H 1.029 0.005 . 387 550 38 ILE HG12 H 0.610 0.011 . 388 550 38 ILE N N 119.965 0.010 . 389 550 38 ILE HD1 H 0.636 0.014 . 390 550 38 ILE HG2 H 0.554 0.009 . 391 551 39 PRO CA C 63.654 0.059 . 392 551 39 PRO CB C 33.243 0.031 . 393 551 39 PRO CD C 51.391 0.018 . 394 551 39 PRO CG C 28.993 0.027 . 395 551 39 PRO HA H 4.348 0.005 . 396 551 39 PRO HB3 H 2.321 0.005 . 397 551 39 PRO HB2 H 1.665 0.015 . 398 551 39 PRO HD2 H 3.817 0.010 . 399 551 39 PRO HD3 H 3.355 0.013 . 400 551 39 PRO HG2 H 1.914 0.014 . 401 551 39 PRO HG3 H 1.914 0.014 . 402 552 40 PHE CA C 60.188 0.039 . 403 552 40 PHE CB C 40.383 0.076 . 404 552 40 PHE CD1 C 132.837 0.000 . 405 552 40 PHE CE1 C 132.861 0.000 . 406 552 40 PHE CZ C 130.337 0.042 . 407 552 40 PHE H H 8.422 0.001 . 408 552 40 PHE HA H 4.072 0.002 . 409 552 40 PHE HB3 H 2.774 0.002 . 410 552 40 PHE HB2 H 2.720 0.003 . 411 552 40 PHE HZ H 7.133 0.005 . 412 552 40 PHE N N 117.191 0.035 . 413 552 40 PHE HD1 H 7.315 0.006 . 414 552 40 PHE HD2 H 7.315 0.006 . 415 552 40 PHE HE1 H 7.341 0.011 . 416 552 40 PHE HE2 H 7.341 0.011 . 417 553 41 GLN CA C 59.089 0.030 . 418 553 41 GLN CB C 29.715 0.076 . 419 553 41 GLN CG C 34.976 0.054 . 420 553 41 GLN H H 8.630 0.013 . 421 553 41 GLN HA H 4.026 0.005 . 422 553 41 GLN HE21 H 7.547 0.007 . 423 553 41 GLN HE22 H 6.827 0.008 . 424 553 41 GLN HG2 H 2.373 0.000 . 425 553 41 GLN HG3 H 2.355 0.000 . 426 553 41 GLN N N 121.575 0.085 . 427 553 41 GLN NE2 N 110.720 0.000 . 428 553 41 GLN HB2 H 2.024 0.006 . 429 553 41 GLN HB3 H 2.024 0.006 . 430 554 42 ASN CA C 51.002 0.043 . 431 554 42 ASN CB C 40.228 0.033 . 432 554 42 ASN H H 8.070 0.003 . 433 554 42 ASN HA H 5.182 0.012 . 434 554 42 ASN HB3 H 2.880 0.009 . 435 554 42 ASN HB2 H 2.696 0.010 . 436 554 42 ASN HD21 H 7.661 0.000 . 437 554 42 ASN HD22 H 6.996 0.006 . 438 554 42 ASN N N 113.247 0.013 . 439 554 42 ASN ND2 N 111.648 0.066 . 440 555 43 PRO CA C 65.807 0.035 . 441 555 43 PRO CB C 33.104 0.053 . 442 555 43 PRO CD C 52.094 0.011 . 443 555 43 PRO CG C 28.318 0.061 . 444 555 43 PRO HA H 4.067 0.006 . 445 555 43 PRO HB2 H 2.364 0.009 . 446 555 43 PRO HB3 H 1.948 0.006 . 447 555 43 PRO HD2 H 3.875 0.006 . 448 555 43 PRO HD3 H 3.728 0.018 . 449 555 43 PRO HG3 H 2.002 0.000 . 450 555 43 PRO HG2 H 1.934 0.000 . 451 556 44 GLU CA C 59.127 0.049 . 452 556 44 GLU CB C 29.663 0.078 . 453 556 44 GLU CG C 37.445 0.069 . 454 556 44 GLU H H 8.636 0.002 . 455 556 44 GLU HA H 4.074 0.003 . 456 556 44 GLU HB2 H 2.004 0.016 . 457 556 44 GLU HB3 H 1.928 0.004 . 458 556 44 GLU HG2 H 2.284 0.015 . 459 556 44 GLU HG3 H 2.196 0.004 . 460 556 44 GLU N N 115.625 0.042 . 461 557 45 GLU CA C 57.146 0.039 . 462 557 45 GLU CB C 31.383 0.059 . 463 557 45 GLU CG C 38.062 0.061 . 464 557 45 GLU H H 7.729 0.005 . 465 557 45 GLU HA H 4.027 0.002 . 466 557 45 GLU HB3 H 2.172 0.004 . 467 557 45 GLU HB2 H 2.107 0.001 . 468 557 45 GLU N N 114.991 0.010 . 469 557 45 GLU HG2 H 2.229 0.006 . 470 557 45 GLU HG3 H 2.229 0.006 . 471 558 46 GLN CA C 57.273 0.036 . 472 558 46 GLN CB C 29.170 0.023 . 473 558 46 GLN CG C 34.334 0.036 . 474 558 46 GLN H H 6.813 0.003 . 475 558 46 GLN HA H 3.107 0.001 . 476 558 46 GLN HB2 H 1.533 0.001 . 477 558 46 GLN HB3 H 0.335 0.002 . 478 558 46 GLN HE21 H 7.694 0.004 . 479 558 46 GLN HE22 H 6.970 0.005 . 480 558 46 GLN N N 117.689 0.014 . 481 558 46 GLN NE2 N 109.244 0.039 . 482 558 46 GLN HG2 H 1.728 0.004 . 483 558 46 GLN HG3 H 1.728 0.004 . 484 559 47 ASP CA C 54.858 0.056 . 485 559 47 ASP CB C 45.676 0.050 . 486 559 47 ASP H H 7.591 0.005 . 487 559 47 ASP HA H 4.709 0.000 . 488 559 47 ASP HB2 H 2.602 0.002 . 489 559 47 ASP HB3 H 2.210 0.003 . 490 559 47 ASP N N 124.609 0.043 . 491 560 48 GLU CA C 59.281 0.024 . 492 560 48 GLU CB C 30.438 0.035 . 493 560 48 GLU CG C 37.130 0.033 . 494 560 48 GLU H H 8.698 0.005 . 495 560 48 GLU HA H 4.075 0.004 . 496 560 48 GLU HB2 H 2.029 0.004 . 497 560 48 GLU HB3 H 1.945 0.006 . 498 560 48 GLU N N 121.403 0.050 . 499 560 48 GLU HG2 H 2.282 0.009 . 500 560 48 GLU HG3 H 2.282 0.009 . 501 561 49 GLY CA C 46.361 0.010 . 502 561 49 GLY H H 8.865 0.004 . 503 561 49 GLY HA3 H 4.289 0.000 . 504 561 49 GLY HA2 H 3.750 0.000 . 505 561 49 GLY N N 111.186 0.023 . 506 562 50 TRP CA C 57.835 0.040 . 507 562 50 TRP CB C 31.543 0.056 . 508 562 50 TRP CD1 C 126.768 0.036 . 509 562 50 TRP CE3 C 121.234 0.039 . 510 562 50 TRP CH2 C 125.298 0.025 . 511 562 50 TRP CZ2 C 114.836 0.045 . 512 562 50 TRP CZ3 C 121.285 0.033 . 513 562 50 TRP H H 8.273 0.005 . 514 562 50 TRP HA H 4.842 0.000 . 515 562 50 TRP HB3 H 3.258 0.010 . 516 562 50 TRP HB2 H 3.009 0.004 . 517 562 50 TRP HD1 H 6.884 0.005 . 518 562 50 TRP HE1 H 9.217 0.005 . 519 562 50 TRP HE3 H 7.189 0.006 . 520 562 50 TRP HH2 H 7.308 0.004 . 521 562 50 TRP HZ2 H 7.428 0.003 . 522 562 50 TRP HZ3 H 6.578 0.004 . 523 562 50 TRP N N 120.230 0.037 . 524 562 50 TRP NE1 N 128.468 0.018 . 525 563 51 LEU CA C 53.630 0.021 . 526 563 51 LEU CB C 47.343 0.026 . 527 563 51 LEU CD1 C 26.851 0.032 . 528 563 51 LEU CD2 C 23.771 0.062 . 529 563 51 LEU CG C 28.838 0.003 . 530 563 51 LEU H H 8.265 0.001 . 531 563 51 LEU HA H 4.734 0.002 . 532 563 51 LEU HB3 H 1.141 0.004 . 533 563 51 LEU HB2 H 0.571 0.008 . 534 563 51 LEU HG H 1.170 0.011 . 535 563 51 LEU N N 119.526 0.034 . 536 563 51 LEU HD1 H 0.920 0.010 . 537 563 51 LEU HD2 H 0.961 0.009 . 538 564 52 MET CA C 54.143 0.045 . 539 564 52 MET CB C 32.063 0.029 . 540 564 52 MET CE C 18.180 0.000 . 541 564 52 MET CG C 33.362 0.036 . 542 564 52 MET H H 8.328 0.006 . 543 564 52 MET HA H 4.812 0.000 . 544 564 52 MET HB3 H 1.718 0.001 . 545 564 52 MET HB2 H 0.479 0.005 . 546 564 52 MET HG2 H 2.114 0.007 . 547 564 52 MET HG3 H 1.871 0.006 . 548 564 52 MET N N 118.750 0.032 . 549 564 52 MET HE H 1.693 0.000 . 550 565 53 GLY CA C 47.029 0.027 . 551 565 53 GLY H H 9.097 0.002 . 552 565 53 GLY HA2 H 5.145 0.005 . 553 565 53 GLY HA3 H 3.563 0.004 . 554 565 53 GLY N N 108.437 0.026 . 555 566 54 VAL CA C 59.869 0.043 . 556 566 54 VAL CB C 36.672 0.015 . 557 566 54 VAL CG2 C 23.270 0.078 . 558 566 54 VAL CG1 C 21.701 0.047 . 559 566 54 VAL H H 8.508 0.004 . 560 566 54 VAL HA H 4.559 0.000 . 561 566 54 VAL HB H 1.793 0.005 . 562 566 54 VAL N N 112.604 0.030 . 563 566 54 VAL HG2 H 1.090 0.005 . 564 566 54 VAL HG1 H 0.865 0.003 . 565 567 55 LYS CA C 59.898 0.022 . 566 567 55 LYS CB C 32.032 0.058 . 567 567 55 LYS CD C 30.050 0.011 . 568 567 55 LYS CE C 43.403 0.022 . 569 567 55 LYS CG C 28.659 0.029 . 570 567 55 LYS H H 10.276 0.002 . 571 567 55 LYS HA H 4.181 0.005 . 572 567 55 LYS HB3 H 2.262 0.005 . 573 567 55 LYS HB2 H 1.663 0.007 . 574 567 55 LYS HG3 H 1.835 0.001 . 575 567 55 LYS HG2 H 1.185 0.004 . 576 567 55 LYS N N 127.244 0.008 . 577 567 55 LYS HD2 H 1.829 0.009 . 578 567 55 LYS HD3 H 1.829 0.009 . 579 567 55 LYS HE2 H 2.987 0.008 . 580 567 55 LYS HE3 H 2.987 0.008 . 581 568 56 GLU CA C 61.334 0.022 . 582 568 56 GLU CB C 31.359 0.041 . 583 568 56 GLU CG C 38.306 0.018 . 584 568 56 GLU H H 9.014 0.003 . 585 568 56 GLU HA H 3.838 0.005 . 586 568 56 GLU HB3 H 2.183 0.008 . 587 568 56 GLU HB2 H 1.785 0.001 . 588 568 56 GLU HG2 H 2.337 0.008 . 589 568 56 GLU HG3 H 2.186 0.000 . 590 568 56 GLU N N 125.495 0.021 . 591 569 57 SER CA C 62.118 0.080 . 592 569 57 SER CB C 62.968 0.080 . 593 569 57 SER H H 9.200 0.004 . 594 569 57 SER HA H 4.223 0.008 . 595 569 57 SER HB2 H 3.932 0.000 . 596 569 57 SER HB3 H 3.896 0.001 . 597 569 57 SER N N 111.182 0.010 . 598 570 58 ASP CA C 58.509 0.013 . 599 570 58 ASP CB C 42.170 0.031 . 600 570 58 ASP H H 6.699 0.003 . 601 570 58 ASP HA H 4.511 0.004 . 602 570 58 ASP HB2 H 2.911 0.003 . 603 570 58 ASP HB3 H 2.811 0.001 . 604 570 58 ASP N N 120.192 0.013 . 605 571 59 TRP CA C 60.645 0.033 . 606 571 59 TRP CB C 31.524 0.061 . 607 571 59 TRP CD1 C 127.653 0.072 . 608 571 59 TRP CE3 C 120.931 0.035 . 609 571 59 TRP CH2 C 125.131 0.034 . 610 571 59 TRP CZ2 C 115.963 0.058 . 611 571 59 TRP CZ3 C 123.309 0.033 . 612 571 59 TRP H H 8.365 0.003 . 613 571 59 TRP HA H 4.440 0.000 . 614 571 59 TRP HB3 H 3.232 0.000 . 615 571 59 TRP HB2 H 3.132 0.004 . 616 571 59 TRP HD1 H 7.183 0.006 . 617 571 59 TRP HE1 H 10.424 0.001 . 618 571 59 TRP HE3 H 7.424 0.005 . 619 571 59 TRP HH2 H 7.189 0.005 . 620 571 59 TRP HZ2 H 6.828 0.004 . 621 571 59 TRP HZ3 H 7.126 0.003 . 622 571 59 TRP N N 120.549 0.021 . 623 571 59 TRP NE1 N 126.741 0.003 . 624 572 60 ASN CA C 56.063 0.031 . 625 572 60 ASN CB C 39.020 0.019 . 626 572 60 ASN H H 9.020 0.004 . 627 572 60 ASN HA H 4.152 0.006 . 628 572 60 ASN HB2 H 2.924 0.008 . 629 572 60 ASN HB3 H 2.812 0.006 . 630 572 60 ASN HD21 H 7.677 0.000 . 631 572 60 ASN HD22 H 7.181 0.002 . 632 572 60 ASN N N 115.900 0.053 . 633 572 60 ASN ND2 N 108.946 0.009 . 634 573 61 GLN CA C 56.805 0.026 . 635 573 61 GLN CB C 30.657 0.025 . 636 573 61 GLN CG C 35.755 0.061 . 637 573 61 GLN H H 7.135 0.002 . 638 573 61 GLN HA H 4.428 0.001 . 639 573 61 GLN HB2 H 2.400 0.005 . 640 573 61 GLN HB3 H 2.018 0.004 . 641 573 61 GLN HE21 H 7.271 0.001 . 642 573 61 GLN HE22 H 6.882 0.000 . 643 573 61 GLN HG2 H 2.636 0.008 . 644 573 61 GLN HG3 H 2.408 0.005 . 645 573 61 GLN N N 114.644 0.026 . 646 573 61 GLN NE2 N 109.731 0.019 . 647 574 62 HIS CA C 58.376 0.050 . 648 574 62 HIS CB C 26.211 0.084 . 649 574 62 HIS CD2 C 121.550 0.035 . 650 574 62 HIS CE1 C 137.422 0.035 . 651 574 62 HIS H H 7.910 0.003 . 652 574 62 HIS HA H 3.546 0.000 . 653 574 62 HIS HD2 H 6.787 0.002 . 654 574 62 HIS HE1 H 7.900 0.002 . 655 574 62 HIS N N 111.437 0.022 . 656 574 62 HIS HB2 H 3.217 0.006 . 657 574 62 HIS HB3 H 3.217 0.006 . 658 575 63 LYS CA C 57.788 0.008 . 659 575 63 LYS CB C 35.289 0.018 . 660 575 63 LYS CD C 30.599 0.057 . 661 575 63 LYS CG C 27.343 0.048 . 662 575 63 LYS H H 7.000 0.003 . 663 575 63 LYS HA H 4.183 0.003 . 664 575 63 LYS HB2 H 1.683 0.001 . 665 575 63 LYS HB3 H 1.579 0.000 . 666 575 63 LYS HD2 H 1.643 0.000 . 667 575 63 LYS HD3 H 1.525 0.003 . 668 575 63 LYS N N 114.772 0.034 . 669 575 63 LYS HE2 H 2.922 0.000 . 670 575 63 LYS HE3 H 2.922 0.000 . 671 575 63 LYS HG2 H 1.442 0.003 . 672 575 63 LYS HG3 H 1.442 0.003 . 673 576 64 GLU CA C 58.026 0.053 . 674 576 64 GLU CB C 30.890 0.034 . 675 576 64 GLU CG C 37.608 0.029 . 676 576 64 GLU H H 8.823 0.002 . 677 576 64 GLU HA H 4.127 0.002 . 678 576 64 GLU HB2 H 2.105 0.000 . 679 576 64 GLU HB3 H 1.939 0.000 . 680 576 64 GLU HG2 H 2.407 0.000 . 681 576 64 GLU HG3 H 2.370 0.009 . 682 576 64 GLU N N 120.708 0.047 . 683 577 65 LEU CA C 60.038 0.026 . 684 577 65 LEU CB C 43.556 0.019 . 685 577 65 LEU CD1 C 26.858 0.055 . 686 577 65 LEU CD2 C 25.705 0.097 . 687 577 65 LEU CG C 28.149 0.000 . 688 577 65 LEU H H 9.092 0.003 . 689 577 65 LEU HA H 4.128 0.012 . 690 577 65 LEU HG H 1.635 0.011 . 691 577 65 LEU N N 128.544 0.032 . 692 577 65 LEU HB2 H 1.916 0.020 . 693 577 65 LEU HB3 H 1.916 0.020 . 694 577 65 LEU HD1 H 0.957 0.010 . 695 577 65 LEU HD2 H 0.964 0.010 . 696 578 66 GLU CA C 60.370 0.048 . 697 578 66 GLU CB C 30.129 0.084 . 698 578 66 GLU CG C 37.756 0.057 . 699 578 66 GLU H H 9.315 0.002 . 700 578 66 GLU HA H 3.858 0.006 . 701 578 66 GLU HG2 H 2.380 0.005 . 702 578 66 GLU HG3 H 2.284 0.017 . 703 578 66 GLU N N 113.197 0.012 . 704 578 66 GLU HB2 H 2.056 0.002 . 705 578 66 GLU HB3 H 2.056 0.002 . 706 579 67 LYS CA C 57.282 0.040 . 707 579 67 LYS CB C 34.502 0.021 . 708 579 67 LYS CD C 29.719 0.043 . 709 579 67 LYS CE C 43.327 0.000 . 710 579 67 LYS CG C 26.498 0.035 . 711 579 67 LYS H H 7.370 0.004 . 712 579 67 LYS HA H 4.466 0.004 . 713 579 67 LYS HB2 H 2.045 0.005 . 714 579 67 LYS HB3 H 1.888 0.012 . 715 579 67 LYS HG2 H 1.489 0.015 . 716 579 67 LYS HG3 H 1.406 0.002 . 717 579 67 LYS N N 112.182 0.013 . 718 579 67 LYS HD2 H 1.684 0.006 . 719 579 67 LYS HD3 H 1.684 0.006 . 720 579 67 LYS HE2 H 2.993 0.000 . 721 579 67 LYS HE3 H 2.993 0.000 . 722 580 68 CYS CA C 59.188 0.054 . 723 580 68 CYS CB C 30.573 0.030 . 724 580 68 CYS H H 7.666 0.002 . 725 580 68 CYS HA H 4.978 0.010 . 726 580 68 CYS N N 111.166 0.019 . 727 580 68 CYS HB2 H 2.936 0.012 . 728 580 68 CYS HB3 H 2.936 0.012 . 729 581 69 ARG CA C 56.545 0.083 . 730 581 69 ARG CB C 31.559 0.061 . 731 581 69 ARG CD C 45.260 0.016 . 732 581 69 ARG CG C 27.188 0.075 . 733 581 69 ARG H H 8.053 0.009 . 734 581 69 ARG HA H 5.107 0.008 . 735 581 69 ARG HB2 H 1.772 0.001 . 736 581 69 ARG HB3 H 1.643 0.012 . 737 581 69 ARG HD2 H 3.041 0.003 . 738 581 69 ARG HD3 H 2.818 0.001 . 739 581 69 ARG HE H 7.469 0.009 . 740 581 69 ARG HG2 H 1.693 0.000 . 741 581 69 ARG HG3 H 1.481 0.000 . 742 581 69 ARG N N 121.032 0.072 . 743 581 69 ARG NE N 85.002 0.682 . 744 582 70 GLY CA C 46.829 0.027 . 745 582 70 GLY H H 9.029 0.006 . 746 582 70 GLY HA2 H 4.346 0.006 . 747 582 70 GLY HA3 H 3.773 0.003 . 748 582 70 GLY N N 107.409 0.026 . 749 583 71 VAL CA C 60.627 0.062 . 750 583 71 VAL CB C 35.598 0.022 . 751 583 71 VAL CG1 C 24.796 0.080 . 752 583 71 VAL CG2 C 20.582 0.026 . 753 583 71 VAL H H 8.780 0.004 . 754 583 71 VAL HA H 6.040 0.006 . 755 583 71 VAL HB H 2.489 0.012 . 756 583 71 VAL N N 110.466 0.014 . 757 583 71 VAL HG1 H 1.087 0.017 . 758 583 71 VAL HG2 H 0.882 0.016 . 759 584 72 PHE CA C 55.809 0.026 . 760 584 72 PHE CB C 40.536 0.058 . 761 584 72 PHE CZ C 131.252 0.009 . 762 584 72 PHE H H 9.207 0.005 . 763 584 72 PHE HA H 5.088 0.023 . 764 584 72 PHE HB3 H 2.924 0.006 . 765 584 72 PHE HB2 H 2.603 0.007 . 766 584 72 PHE HZ H 6.886 0.007 . 767 584 72 PHE N N 115.871 0.030 . 768 584 72 PHE HD1 H 6.985 0.005 . 769 584 72 PHE HD2 H 6.985 0.005 . 770 584 72 PHE HE1 H 6.667 0.002 . 771 584 72 PHE HE2 H 6.667 0.002 . 772 585 73 PRO CA C 61.564 0.037 . 773 585 73 PRO CB C 30.541 0.020 . 774 585 73 PRO CD C 49.546 0.036 . 775 585 73 PRO CG C 28.222 0.022 . 776 585 73 PRO HA H 3.351 0.013 . 777 585 73 PRO HB2 H 1.800 0.008 . 778 585 73 PRO HB3 H 0.151 0.004 . 779 585 73 PRO HD2 H 2.491 0.013 . 780 585 73 PRO HD3 H 2.242 0.010 . 781 585 73 PRO HG2 H 1.001 0.011 . 782 585 73 PRO HG3 H 0.018 0.007 . 783 586 74 GLU CA C 60.550 0.019 . 784 586 74 GLU CB C 30.897 0.011 . 785 586 74 GLU CG C 36.887 0.033 . 786 586 74 GLU H H 8.190 0.002 . 787 586 74 GLU HA H 3.581 0.003 . 788 586 74 GLU HB2 H 1.848 0.001 . 789 586 74 GLU HB3 H 1.555 0.001 . 790 586 74 GLU HG3 H 2.180 0.010 . 791 586 74 GLU HG2 H 2.046 0.014 . 792 586 74 GLU N N 126.109 0.062 . 793 587 75 ASN CA C 55.557 0.033 . 794 587 75 ASN CB C 36.529 0.071 . 795 587 75 ASN H H 9.026 0.005 . 796 587 75 ASN HA H 4.542 0.002 . 797 587 75 ASN HB2 H 3.043 0.011 . 798 587 75 ASN HB3 H 2.819 0.008 . 799 587 75 ASN HD21 H 7.070 0.003 . 800 587 75 ASN HD22 H 6.628 0.006 . 801 587 75 ASN N N 114.492 0.011 . 802 587 75 ASN ND2 N 104.261 0.041 . 803 588 76 PHE CA C 60.519 0.015 . 804 588 76 PHE CB C 39.707 0.029 . 805 588 76 PHE CD1 C 132.329 0.048 . 806 588 76 PHE CE1 C 131.894 0.071 . 807 588 76 PHE CZ C 132.218 0.103 . 808 588 76 PHE H H 7.771 0.006 . 809 588 76 PHE HA H 4.463 0.000 . 810 588 76 PHE HB3 H 3.398 0.006 . 811 588 76 PHE HB2 H 3.175 0.012 . 812 588 76 PHE HZ H 7.300 0.006 . 813 588 76 PHE N N 120.100 0.050 . 814 588 76 PHE HD1 H 7.307 0.005 . 815 588 76 PHE HD2 H 7.307 0.005 . 816 588 76 PHE HE1 H 7.399 0.004 . 817 588 76 PHE HE2 H 7.399 0.004 . 818 589 77 THR CA C 61.754 0.039 . 819 589 77 THR CB C 74.209 0.052 . 820 589 77 THR CG2 C 22.497 0.043 . 821 589 77 THR H H 8.649 0.005 . 822 589 77 THR HA H 5.362 0.008 . 823 589 77 THR HB H 3.838 0.003 . 824 589 77 THR HG1 H 5.148 0.003 . 825 589 77 THR N N 109.412 0.035 . 826 589 77 THR HG2 H 1.011 0.012 . 827 590 78 GLU CA C 55.464 0.019 . 828 590 78 GLU CB C 35.119 0.027 . 829 590 78 GLU CG C 36.962 0.001 . 830 590 78 GLU H H 8.287 0.003 . 831 590 78 GLU HA H 4.813 0.000 . 832 590 78 GLU HB2 H 1.994 0.003 . 833 590 78 GLU HB3 H 1.841 0.003 . 834 590 78 GLU N N 115.231 0.016 . 835 590 78 GLU HG2 H 2.244 0.012 . 836 590 78 GLU HG3 H 2.244 0.012 . 837 591 79 ARG CA C 58.210 0.035 . 838 591 79 ARG CB C 31.336 0.065 . 839 591 79 ARG CD C 43.887 0.003 . 840 591 79 ARG CG C 28.383 0.056 . 841 591 79 ARG H H 8.876 0.004 . 842 591 79 ARG HA H 4.568 0.002 . 843 591 79 ARG HB2 H 1.773 0.004 . 844 591 79 ARG HB3 H 1.676 0.004 . 845 591 79 ARG HE H 6.875 0.025 . 846 591 79 ARG HG2 H 1.606 0.006 . 847 591 79 ARG HG3 H 1.514 0.007 . 848 591 79 ARG N N 122.259 0.011 . 849 591 79 ARG NE N 83.946 0.813 . 850 591 79 ARG HD2 H 2.689 0.007 . 851 591 79 ARG HD3 H 2.689 0.007 . 852 592 80 VAL CA C 60.036 0.037 . 853 592 80 VAL CB C 34.392 0.003 . 854 592 80 VAL CG1 C 22.546 0.009 . 855 592 80 VAL CG2 C 21.117 0.010 . 856 592 80 VAL H H 8.037 0.006 . 857 592 80 VAL HA H 4.611 0.013 . 858 592 80 VAL HB H 2.119 0.006 . 859 592 80 VAL N N 120.973 0.039 . 860 592 80 VAL HG1 H 1.000 0.001 . 861 592 80 VAL HG2 H 0.815 0.007 . 862 593 81 PRO CA C 65.750 0.019 . 863 593 81 PRO CB C 33.217 0.049 . 864 593 81 PRO CD C 51.680 0.027 . 865 593 81 PRO CG C 28.370 0.007 . 866 593 81 PRO HA H 4.276 0.002 . 867 593 81 PRO HB2 H 2.240 0.002 . 868 593 81 PRO HB3 H 1.891 0.004 . 869 593 81 PRO HD3 H 3.812 0.005 . 870 593 81 PRO HD2 H 3.683 0.010 . 871 593 81 PRO HG2 H 2.023 0.009 . 872 593 81 PRO HG3 H 1.937 0.008 . stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D H(CCO)NH' '3D C(CCO)NH' '3D HCCH-COSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '2D (HB)CB(CGCDCE)HE' '2D (HB)CB(CGCD)HD' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_2 _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 1728 1 SER CA C 59.346 0.015 . 2 1728 1 SER CB C 64.977 0.049 . 3 1728 1 SER HA H 4.565 0.001 . 4 1728 1 SER HB2 H 3.885 0.004 . 5 1728 1 SER HB3 H 3.885 0.004 . 6 1729 2 THR CA C 62.786 0.026 . 7 1729 2 THR CB C 70.777 0.035 . 8 1729 2 THR CG2 C 22.702 0.049 . 9 1729 2 THR H H 8.233 0.001 . 10 1729 2 THR HA H 4.317 0.002 . 11 1729 2 THR HB H 4.109 0.001 . 12 1729 2 THR N N 114.998 0.011 . 13 1729 2 THR HG2 H 1.133 0.008 . 14 1730 3 VAL CA C 60.793 0.024 . 15 1730 3 VAL CB C 33.534 0.010 . 16 1730 3 VAL CG2 C 21.808 0.000 . 17 1730 3 VAL H H 8.070 0.003 . 18 1730 3 VAL HA H 3.700 0.004 . 19 1730 3 VAL HB H 1.839 0.000 . 20 1730 3 VAL N N 123.051 0.018 . 21 1730 3 VAL HG1 H 0.908 0.004 . 22 1730 3 VAL HG2 H 0.908 0.004 . 23 1731 4 PRO CA C 63.120 0.049 . 24 1731 4 PRO CB C 32.811 0.030 . 25 1731 4 PRO CD C 50.875 0.017 . 26 1731 4 PRO CG C 27.114 0.045 . 27 1731 4 PRO HA H 4.176 0.003 . 28 1731 4 PRO HB3 H 1.677 0.010 . 29 1731 4 PRO HB2 H 1.082 0.009 . 30 1731 4 PRO HD3 H 2.650 0.004 . 31 1731 4 PRO HD2 H 2.199 0.008 . 32 1731 4 PRO HG2 H 1.064 0.003 . 33 1731 4 PRO HG3 H 0.497 0.000 . 34 1732 5 VAL CA C 61.976 0.046 . 35 1732 5 VAL CB C 34.663 0.039 . 36 1732 5 VAL CG1 C 22.083 0.017 . 37 1732 5 VAL CG2 C 22.033 0.012 . 38 1732 5 VAL H H 7.913 0.003 . 39 1732 5 VAL HA H 4.226 0.005 . 40 1732 5 VAL HB H 1.873 0.006 . 41 1732 5 VAL N N 115.904 0.014 . 42 1732 5 VAL HG1 H 0.983 0.014 . 43 1732 5 VAL HG2 H 0.926 0.003 . 44 1733 6 ALA CA C 51.926 0.035 . 45 1733 6 ALA CB C 18.503 0.024 . 46 1733 6 ALA H H 9.383 0.004 . 47 1733 6 ALA HA H 4.618 0.000 . 48 1733 6 ALA N N 131.745 0.024 . 49 1733 6 ALA HB H 1.416 0.008 . 50 1734 7 PRO CA C 62.494 0.043 . 51 1734 7 PRO CB C 31.452 0.029 . 52 1734 7 PRO CD C 51.487 0.001 . 53 1734 7 PRO CG C 28.870 0.006 . 54 1734 7 PRO HA H 4.896 0.016 . 55 1734 7 PRO HB3 H 2.593 0.006 . 56 1734 7 PRO HB2 H 2.240 0.013 . 57 1734 7 PRO HD3 H 3.974 0.003 . 58 1734 7 PRO HD2 H 2.979 0.007 . 59 1734 7 PRO HG2 H 2.032 0.004 . 60 1734 7 PRO HG3 H 1.971 0.000 . 61 1735 8 PRO CA C 64.258 0.025 . 62 1735 8 PRO CB C 33.705 0.012 . 63 1735 8 PRO CD C 51.384 0.025 . 64 1735 8 PRO CG C 28.408 0.008 . 65 1735 8 PRO HA H 4.534 0.008 . 66 1735 8 PRO HB2 H 2.350 0.005 . 67 1735 8 PRO HB3 H 1.828 0.007 . 68 1735 8 PRO HD2 H 3.899 0.006 . 69 1735 8 PRO HD3 H 3.712 0.008 . 70 1735 8 PRO HG2 H 2.066 0.000 . 71 1735 8 PRO HG3 H 2.038 0.000 . 72 1736 9 ARG CA C 56.033 0.030 . 73 1736 9 ARG CB C 33.743 0.010 . 74 1736 9 ARG CD C 43.259 0.024 . 75 1736 9 ARG CG C 27.439 0.043 . 76 1736 9 ARG H H 8.162 0.010 . 77 1736 9 ARG HA H 4.172 0.013 . 78 1736 9 ARG HB2 H 1.305 0.008 . 79 1736 9 ARG HB3 H 1.074 0.007 . 80 1736 9 ARG HD2 H 1.944 0.007 . 81 1736 9 ARG HD3 H 0.681 0.009 . 82 1736 9 ARG HE H 6.077 0.001 . 83 1736 9 ARG HG2 H 0.913 0.012 . 84 1736 9 ARG HG3 H 0.055 0.006 . 85 1736 9 ARG N N 116.732 0.023 . 86 1736 9 ARG NE N 82.046 0.447 . 87 1737 10 ARG CA C 58.001 0.040 . 88 1737 10 ARG CB C 31.259 0.028 . 89 1737 10 ARG CD C 44.431 0.005 . 90 1737 10 ARG CG C 28.074 0.002 . 91 1737 10 ARG H H 8.479 0.006 . 92 1737 10 ARG HA H 4.119 0.013 . 93 1737 10 ARG HE H 7.408 0.001 . 94 1737 10 ARG N N 121.035 0.026 . 95 1737 10 ARG NE N 85.088 0.011 . 96 1737 10 ARG HB2 H 1.756 0.012 . 97 1737 10 ARG HB3 H 1.756 0.012 . 98 1737 10 ARG HD2 H 3.133 0.006 . 99 1737 10 ARG HD3 H 3.133 0.006 . 100 1737 10 ARG HG2 H 1.586 0.013 . 101 1737 10 ARG HG3 H 1.586 0.013 . 102 1738 11 ARG CA C 57.194 0.029 . 103 1738 11 ARG CB C 31.193 0.068 . 104 1738 11 ARG CD C 44.233 0.022 . 105 1738 11 ARG CG C 28.342 0.000 . 106 1738 11 ARG H H 8.535 0.007 . 107 1738 11 ARG HA H 4.213 0.010 . 108 1738 11 ARG HB2 H 1.760 0.000 . 109 1738 11 ARG HB3 H 1.668 0.007 . 110 1738 11 ARG HE H 7.116 0.000 . 111 1738 11 ARG N N 119.265 0.013 . 112 1738 11 ARG NE N 84.757 0.000 . 113 1738 11 ARG HD2 H 3.081 0.011 . 114 1738 11 ARG HD3 H 3.081 0.011 . 115 1738 11 ARG HG2 H 1.479 0.000 . 116 1738 11 ARG HG3 H 1.479 0.000 . 117 1739 12 ARG CA C 57.236 0.022 . 118 1739 12 ARG CB C 31.938 0.013 . 119 1739 12 ARG CD C 44.306 0.033 . 120 1739 12 ARG CG C 28.363 0.016 . 121 1739 12 ARG H H 8.293 0.008 . 122 1739 12 ARG HA H 4.259 0.009 . 123 1739 12 ARG HB2 H 1.790 0.009 . 124 1739 12 ARG HB3 H 1.694 0.004 . 125 1739 12 ARG HE H 7.246 0.000 . 126 1739 12 ARG N N 120.055 0.039 . 127 1739 12 ARG NE N 84.685 0.000 . 128 1739 12 ARG HD2 H 3.121 0.011 . 129 1739 12 ARG HD3 H 3.121 0.011 . 130 1739 12 ARG HG2 H 1.541 0.009 . 131 1739 12 ARG HG3 H 1.541 0.009 . 132 1740 13 GLY CA C 46.456 0.031 . 133 1740 13 GLY H H 8.476 0.003 . 134 1740 13 GLY N N 108.057 0.039 . 135 1740 13 GLY HA2 H 3.906 0.007 . 136 1740 13 GLY HA3 H 3.906 0.007 . 137 1741 14 ARG CA C 56.953 0.026 . 138 1741 14 ARG CB C 31.889 0.030 . 139 1741 14 ARG CD C 44.359 0.009 . 140 1741 14 ARG CG C 28.019 0.066 . 141 1741 14 ARG H H 8.135 0.009 . 142 1741 14 ARG HA H 4.313 0.004 . 143 1741 14 ARG HB2 H 1.818 0.007 . 144 1741 14 ARG HB3 H 1.706 0.008 . 145 1741 14 ARG N N 118.432 0.022 . 146 1741 14 ARG HD2 H 3.157 0.007 . 147 1741 14 ARG HD3 H 3.157 0.007 . 148 1741 14 ARG HG2 H 1.566 0.010 . 149 1741 14 ARG HG3 H 1.566 0.010 . 150 1742 15 ASN CA C 54.387 0.026 . 151 1742 15 ASN CB C 39.739 0.032 . 152 1742 15 ASN H H 8.531 0.003 . 153 1742 15 ASN HA H 4.679 0.007 . 154 1742 15 ASN HB2 H 2.843 0.008 . 155 1742 15 ASN HB3 H 2.725 0.006 . 156 1742 15 ASN HD21 H 7.610 0.005 . 157 1742 15 ASN HD22 H 6.900 0.000 . 158 1742 15 ASN N N 117.838 0.021 . 159 1742 15 ASN ND2 N 111.512 0.046 . 160 1743 16 LEU CA C 56.425 0.015 . 161 1743 16 LEU CB C 43.340 0.018 . 162 1743 16 LEU CD1 C 26.087 0.000 . 163 1743 16 LEU CD2 C 24.158 0.000 . 164 1743 16 LEU CG C 27.910 0.000 . 165 1743 16 LEU H H 8.291 0.004 . 166 1743 16 LEU HA H 4.378 0.008 . 167 1743 16 LEU N N 121.186 0.027 . 168 1743 16 LEU HB2 H 1.630 0.004 . 169 1743 16 LEU HB3 H 1.630 0.004 . 170 1743 16 LEU HD1 H 0.858 0.000 . 171 1743 16 LEU HD2 H 0.858 0.000 . 172 1744 17 THR CA C 64.088 0.014 . 173 1744 17 THR CB C 71.807 0.023 . 174 1744 17 THR H H 7.695 0.003 . 175 1744 17 THR HA H 4.125 0.000 . 176 1744 17 THR HB H 4.212 0.009 . 177 1744 17 THR N N 117.504 0.007 . stop_ save_