data_30658 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of paxillin LIM4 ; _BMRB_accession_number 30658 _BMRB_flat_file_name bmr30658.str _Entry_type original _Submission_date 2019-08-26 _Accession_date 2019-08-26 _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 Zhu L. . . 2 Qin J. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 375 "13C chemical shifts" 276 "15N chemical shifts" 72 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-10-16 original BMRB . stop_ _Original_release_date 2019-09-13 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Basis of Paxillin Recruitment by Kindlin-2 in Regulating Cell Adhesion ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31590942 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhu Liang . . 2 Liu Huan . . 3 Lu Fan . . 4 Yang Jun . . 5 Byzova Tatiana V. . 6 Qin Jun . . stop_ _Journal_abbreviation Structure _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Paxillin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 'entity_2, 1' $entity_ZN 'entity_2, 2' $entity_ZN 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 8309.760 _Mol_thiol_state 'other bound and free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 72 _Mol_residue_sequence ; GAMDPEFYHERRGSLCSGCQ KPITGRCITAMAKKFHPEHF VCAFCLKQLNKGTFKEQNDK PYCQNCFLKLFC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 534 GLY 2 535 ALA 3 536 MET 4 537 ASP 5 538 PRO 6 539 GLU 7 540 PHE 8 541 TYR 9 542 HIS 10 543 GLU 11 544 ARG 12 545 ARG 13 546 GLY 14 547 SER 15 548 LEU 16 549 CYS 17 550 SER 18 551 GLY 19 552 CYS 20 553 GLN 21 554 LYS 22 555 PRO 23 556 ILE 24 557 THR 25 558 GLY 26 559 ARG 27 560 CYS 28 561 ILE 29 562 THR 30 563 ALA 31 564 MET 32 565 ALA 33 566 LYS 34 567 LYS 35 568 PHE 36 569 HIS 37 570 PRO 38 571 GLU 39 572 HIS 40 573 PHE 41 574 VAL 42 575 CYS 43 576 ALA 44 577 PHE 45 578 CYS 46 579 LEU 47 580 LYS 48 581 GLN 49 582 LEU 50 583 ASN 51 584 LYS 52 585 GLY 53 586 THR 54 587 PHE 55 588 LYS 56 589 GLU 57 590 GLN 58 591 ASN 59 592 ASP 60 593 LYS 61 594 PRO 62 595 TYR 63 596 CYS 64 597 GLN 65 598 ASN 66 599 CYS 67 600 PHE 68 601 LEU 69 602 LYS 70 603 LEU 71 604 PHE 72 605 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_ZN (ZINC ION)" _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_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 PXN stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . . . BL21(DE3) plasmid pGST-1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.45 mM [U-13C; U-15N] Paxillin LIM4, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.45 mM '[U-13C; U-15N]' NaCl 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name Sparky _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name PIPP _Version . loop_ _Vendor _Address _Electronic_address Garrett . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name PASA _Version . loop_ _Vendor _Address _Electronic_address 'Xu, Wang, Yang, Vaynberg, and Qin' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_6 _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 850 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_CCCONH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCCONH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_15N/13C-edited_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N/13C-edited NOESY' _Sample_label $sample_1 save_ save_3D_HCCCONH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCCONH' _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 'ionic strength' 50 . mM pH 6.8 . pH pressure 1 . . 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 protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' '3D CCCONH' '3D HCCH-TOCSY' '3D 15N/13C-edited NOESY' '3D HCCCONH' 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 1 535 2 ALA HA H 4.112 0.03 1 2 535 2 ALA HB H 1.265 0.03 1 3 535 2 ALA C C 177.592 0.50 1 4 535 2 ALA CA C 52.788 0.50 1 5 535 2 ALA CB C 18.966 0.50 1 6 536 3 MET H H 8.349 0.03 1 7 536 3 MET HA H 4.370 0.03 1 8 536 3 MET HB2 H 1.950 0.03 2 9 536 3 MET HB3 H 1.845 0.03 2 10 536 3 MET HG2 H 2.427 0.03 2 11 536 3 MET HG3 H 2.355 0.03 2 12 536 3 MET C C 175.441 0.50 1 13 536 3 MET CA C 54.718 0.50 1 14 536 3 MET CB C 32.150 0.50 1 15 536 3 MET CG C 32.270 0.50 1 16 536 3 MET N N 118.129 0.25 1 17 537 4 ASP H H 8.056 0.03 1 18 537 4 ASP HA H 4.718 0.03 1 19 537 4 ASP HB2 H 2.634 0.03 2 20 537 4 ASP HB3 H 2.461 0.03 2 21 537 4 ASP CA C 52.519 0.50 1 22 537 4 ASP CB C 40.591 0.50 1 23 537 4 ASP N N 123.081 0.25 1 24 538 5 PRO HA H 4.227 0.03 1 25 538 5 PRO HB2 H 2.142 0.03 2 26 538 5 PRO HG2 H 1.898 0.03 2 27 538 5 PRO HG3 H 1.755 0.03 2 28 538 5 PRO HD2 H 3.755 0.03 2 29 538 5 PRO HD3 H 3.624 0.03 2 30 538 5 PRO C C 176.991 0.50 1 31 538 5 PRO CA C 63.553 0.50 1 32 538 5 PRO CB C 31.831 0.50 1 33 538 5 PRO CG C 27.156 0.50 1 34 538 5 PRO CD C 50.515 0.50 1 35 539 6 GLU H H 8.415 0.03 1 36 539 6 GLU HA H 3.991 0.03 1 37 539 6 GLU HB2 H 1.932 0.03 2 38 539 6 GLU HB3 H 1.746 0.03 2 39 539 6 GLU HG2 H 2.048 0.03 2 40 539 6 GLU HG3 H 1.943 0.03 2 41 539 6 GLU C C 176.251 0.50 1 42 539 6 GLU CA C 56.892 0.50 1 43 539 6 GLU CB C 29.582 0.50 1 44 539 6 GLU CG C 36.090 0.50 1 45 539 6 GLU N N 119.470 0.25 1 46 540 7 PHE H H 7.893 0.03 1 47 540 7 PHE HA H 4.443 0.03 1 48 540 7 PHE HB2 H 2.898 0.03 2 49 540 7 PHE HB3 H 2.848 0.03 2 50 540 7 PHE C C 175.303 0.50 1 51 540 7 PHE CA C 57.948 0.50 1 52 540 7 PHE CB C 39.638 0.50 1 53 540 7 PHE N N 119.350 0.25 1 54 541 8 TYR H H 7.948 0.03 1 55 541 8 TYR HA H 4.325 0.03 1 56 541 8 TYR HB2 H 2.836 0.03 2 57 541 8 TYR HB3 H 2.801 0.03 2 58 541 8 TYR C C 175.058 0.50 1 59 541 8 TYR CA C 57.948 0.50 1 60 541 8 TYR CB C 38.689 0.50 1 61 541 8 TYR N N 120.621 0.25 1 62 542 9 HIS H H 7.913 0.03 1 63 542 9 HIS HA H 4.352 0.03 1 64 542 9 HIS HB2 H 2.951 0.03 2 65 542 9 HIS HB3 H 2.881 0.03 2 66 542 9 HIS C C 174.642 0.50 1 67 542 9 HIS CA C 55.943 0.50 1 68 542 9 HIS CB C 30.321 0.50 1 69 542 9 HIS N N 121.178 0.25 1 70 543 10 GLU H H 8.194 0.03 1 71 543 10 GLU HA H 4.069 0.03 1 72 543 10 GLU HB2 H 1.830 0.03 2 73 543 10 GLU HG2 H 2.084 0.03 2 74 543 10 GLU C C 176.320 0.50 1 75 543 10 GLU CA C 56.491 0.50 1 76 543 10 GLU CB C 29.976 0.50 1 77 543 10 GLU CG C 36.080 0.50 1 78 543 10 GLU N N 122.371 0.25 1 79 544 11 ARG H H 8.353 0.03 1 80 544 11 ARG HA H 4.226 0.03 1 81 544 11 ARG HB2 H 1.751 0.03 2 82 544 11 ARG HB3 H 1.627 0.03 2 83 544 11 ARG HG2 H 1.473 0.03 2 84 544 11 ARG HD2 H 3.013 0.03 2 85 544 11 ARG C C 176.336 0.50 1 86 544 11 ARG CA C 56.029 0.50 1 87 544 11 ARG CB C 30.359 0.50 1 88 544 11 ARG CG C 26.913 0.50 1 89 544 11 ARG CD C 43.140 0.50 1 90 544 11 ARG N N 122.148 0.25 1 91 545 12 ARG H H 8.188 0.03 1 92 545 12 ARG HA H 4.226 0.03 1 93 545 12 ARG HB2 H 1.751 0.03 2 94 545 12 ARG HB3 H 1.627 0.03 2 95 545 12 ARG HG2 H 1.473 0.03 2 96 545 12 ARG HD2 H 3.013 0.03 2 97 545 12 ARG C C 176.556 0.50 1 98 545 12 ARG CA C 56.201 0.50 1 99 545 12 ARG CB C 30.352 0.50 1 100 545 12 ARG CG C 26.898 0.50 1 101 545 12 ARG CD C 43.134 0.50 1 102 545 12 ARG N N 121.422 0.25 1 103 546 13 GLY H H 8.299 0.03 1 104 546 13 GLY HA2 H 3.803 0.03 2 105 546 13 GLY C C 173.811 0.50 1 106 546 13 GLY CA C 45.092 0.50 1 107 546 13 GLY N N 109.499 0.25 1 108 547 14 SER H H 8.183 0.03 1 109 547 14 SER HA H 4.257 0.03 1 110 547 14 SER HB2 H 3.555 0.03 2 111 547 14 SER HB3 H 3.465 0.03 2 112 547 14 SER C C 172.583 0.50 1 113 547 14 SER CA C 58.384 0.50 1 114 547 14 SER CB C 64.034 0.50 1 115 547 14 SER N N 115.871 0.25 1 116 548 15 LEU H H 8.194 0.03 1 117 548 15 LEU HA H 4.084 0.03 1 118 548 15 LEU HB2 H 1.385 0.03 2 119 548 15 LEU HB3 H 0.780 0.03 2 120 548 15 LEU HG H 1.370 0.03 1 121 548 15 LEU HD1 H 0.447 0.03 2 122 548 15 LEU HD2 H 0.632 0.03 2 123 548 15 LEU C C 175.445 0.50 1 124 548 15 LEU CA C 53.538 0.50 1 125 548 15 LEU CB C 43.122 0.50 1 126 548 15 LEU CG C 26.260 0.50 1 127 548 15 LEU CD1 C 22.427 0.50 2 128 548 15 LEU CD2 C 24.528 0.50 2 129 548 15 LEU N N 122.821 0.25 1 130 549 16 CYS H H 8.009 0.03 1 131 549 16 CYS HA H 4.278 0.03 1 132 549 16 CYS HB2 H 3.511 0.03 2 133 549 16 CYS HB3 H 2.195 0.03 2 134 549 16 CYS C C 177.587 0.50 1 135 549 16 CYS CA C 57.282 0.50 1 136 549 16 CYS CB C 31.458 0.50 1 137 549 16 CYS N N 122.780 0.25 1 138 550 17 SER H H 8.777 0.03 1 139 550 17 SER HA H 4.083 0.03 1 140 550 17 SER HB2 H 3.461 0.03 2 141 550 17 SER HB3 H 2.987 0.03 2 142 550 17 SER C C 173.977 0.50 1 143 550 17 SER CA C 61.666 0.50 1 144 550 17 SER CB C 63.207 0.50 1 145 550 17 SER N N 125.520 0.25 1 146 551 18 GLY H H 9.061 0.03 1 147 551 18 GLY HA2 H 4.345 0.03 2 148 551 18 GLY HA3 H 3.844 0.03 2 149 551 18 GLY C C 173.616 0.50 1 150 551 18 GLY CA C 46.108 0.50 1 151 551 18 GLY N N 110.671 0.25 1 152 552 19 CYS H H 7.780 0.03 1 153 552 19 CYS HA H 4.753 0.03 1 154 552 19 CYS HB2 H 3.102 0.03 2 155 552 19 CYS HB3 H 2.198 0.03 2 156 552 19 CYS C C 174.873 0.50 1 157 552 19 CYS CA C 58.186 0.50 1 158 552 19 CYS CB C 31.506 0.50 1 159 552 19 CYS N N 118.909 0.25 1 160 553 20 GLN H H 8.264 0.03 1 161 553 20 GLN HA H 3.871 0.03 1 162 553 20 GLN HB2 H 2.255 0.03 2 163 553 20 GLN HG2 H 2.183 0.03 2 164 553 20 GLN HG3 H 2.103 0.03 2 165 553 20 GLN HE21 H 7.140 0.03 2 166 553 20 GLN HE22 H 6.520 0.03 2 167 553 20 GLN C C 173.703 0.50 1 168 553 20 GLN CA C 57.357 0.50 1 169 553 20 GLN CB C 25.073 0.50 1 170 553 20 GLN CG C 33.723 0.50 1 171 553 20 GLN N N 116.391 0.25 1 172 553 20 GLN NE2 N 112.111 0.25 1 173 554 21 LYS H H 8.099 0.03 1 174 554 21 LYS HA H 4.890 0.03 1 175 554 21 LYS HB2 H 2.130 0.03 2 176 554 21 LYS HB3 H 1.915 0.03 2 177 554 21 LYS HG2 H 1.530 0.03 2 178 554 21 LYS HG3 H 1.425 0.03 2 179 554 21 LYS HD2 H 1.691 0.03 2 180 554 21 LYS HD3 H 1.641 0.03 2 181 554 21 LYS CA C 53.475 0.50 1 182 554 21 LYS CB C 32.410 0.50 1 183 554 21 LYS CG C 24.490 0.50 1 184 554 21 LYS CD C 28.030 0.50 1 185 554 21 LYS N N 118.030 0.25 1 186 555 22 PRO HA H 4.310 0.03 1 187 555 22 PRO HB2 H 2.145 0.03 2 188 555 22 PRO HB3 H 1.629 0.03 2 189 555 22 PRO HG2 H 1.735 0.03 2 190 555 22 PRO HG3 H 1.960 0.03 2 191 555 22 PRO HD2 H 3.550 0.03 2 192 555 22 PRO HD3 H 3.700 0.03 2 193 555 22 PRO C C 176.312 0.50 1 194 555 22 PRO CA C 63.020 0.50 1 195 555 22 PRO CB C 32.370 0.50 1 196 555 22 PRO CG C 27.613 0.50 1 197 555 22 PRO CD C 50.500 0.50 1 198 556 23 ILE H H 8.209 0.03 1 199 556 23 ILE HA H 3.961 0.03 1 200 556 23 ILE HB H 1.290 0.03 1 201 556 23 ILE HG12 H 1.107 0.03 2 202 556 23 ILE HG13 H -0.460 0.03 2 203 556 23 ILE HG2 H 0.505 0.03 1 204 556 23 ILE HD1 H 0.175 0.03 1 205 556 23 ILE CA C 60.540 0.50 1 206 556 23 ILE CB C 38.790 0.50 1 207 556 23 ILE CG1 C 26.510 0.50 1 208 556 23 ILE CG2 C 17.870 0.50 1 209 556 23 ILE CD1 C 14.560 0.50 1 210 556 23 ILE N N 123.081 0.25 1 211 557 24 THR HA H 4.389 0.03 1 212 557 24 THR HB H 4.192 0.03 1 213 557 24 THR HG2 H 1.033 0.03 1 214 557 24 THR C C 174.380 0.50 1 215 557 24 THR CA C 61.214 0.50 1 216 557 24 THR CB C 69.372 0.50 1 217 557 24 THR CG2 C 21.157 0.50 1 218 558 25 GLY H H 8.037 0.03 1 219 558 25 GLY HA2 H 3.917 0.03 2 220 558 25 GLY HA3 H 3.803 0.03 2 221 558 25 GLY C C 172.946 0.50 1 222 558 25 GLY CA C 44.514 0.50 1 223 558 25 GLY N N 113.552 0.25 1 224 559 26 ARG H H 8.382 0.03 1 225 559 26 ARG HA H 4.031 0.03 1 226 559 26 ARG HB2 H 1.628 0.03 2 227 559 26 ARG HG2 H 1.575 0.03 2 228 559 26 ARG HG3 H 1.450 0.03 2 229 559 26 ARG HD2 H 3.077 0.03 2 230 559 26 ARG C C 175.004 0.50 1 231 559 26 ARG CA C 57.178 0.50 1 232 559 26 ARG CB C 30.683 0.50 1 233 559 26 ARG CG C 27.405 0.50 1 234 559 26 ARG CD C 43.245 0.50 1 235 559 26 ARG N N 124.909 0.25 1 236 560 27 CYS H H 8.374 0.03 1 237 560 27 CYS HA H 4.883 0.03 1 238 560 27 CYS HB2 H 2.672 0.03 2 239 560 27 CYS HB3 H 2.589 0.03 2 240 560 27 CYS C C 173.463 0.50 1 241 560 27 CYS CA C 55.859 0.50 1 242 560 27 CYS CB C 30.724 0.50 1 243 560 27 CYS N N 118.331 0.25 1 244 561 28 ILE H H 8.734 0.03 1 245 561 28 ILE HA H 4.367 0.03 1 246 561 28 ILE HB H 1.417 0.03 1 247 561 28 ILE HG12 H 1.307 0.03 2 248 561 28 ILE HG13 H 0.986 0.03 2 249 561 28 ILE HG2 H 0.166 0.03 1 250 561 28 ILE HD1 H 0.700 0.03 1 251 561 28 ILE C C 174.727 0.50 1 252 561 28 ILE CA C 59.221 0.50 1 253 561 28 ILE CB C 39.812 0.50 1 254 561 28 ILE CG1 C 27.455 0.50 1 255 561 28 ILE CG2 C 16.305 0.50 1 256 561 28 ILE CD1 C 12.359 0.50 1 257 561 28 ILE N N 123.939 0.25 1 258 562 29 THR H H 8.338 0.03 1 259 562 29 THR HA H 5.015 0.03 1 260 562 29 THR HB H 3.869 0.03 1 261 562 29 THR HG2 H 0.922 0.03 1 262 562 29 THR C C 173.214 0.50 1 263 562 29 THR CA C 60.119 0.50 1 264 562 29 THR CB C 69.223 0.50 1 265 562 29 THR CG2 C 20.718 0.50 1 266 562 29 THR N N 122.148 0.25 1 267 563 30 ALA H H 8.475 0.03 1 268 563 30 ALA HA H 4.333 0.03 1 269 563 30 ALA HB H 0.537 0.03 1 270 563 30 ALA C C 175.983 0.50 1 271 563 30 ALA CA C 51.623 0.50 1 272 563 30 ALA CB C 21.881 0.50 1 273 563 30 ALA N N 127.629 0.25 1 274 564 31 MET H H 9.215 0.03 1 275 564 31 MET HA H 3.926 0.03 1 276 564 31 MET HB2 H 2.247 0.03 2 277 564 31 MET HB3 H 2.167 0.03 2 278 564 31 MET HG2 H 2.497 0.03 2 279 564 31 MET HG3 H 2.240 0.03 2 280 564 31 MET C C 174.798 0.50 1 281 564 31 MET CA C 56.593 0.50 1 282 564 31 MET CB C 30.445 0.50 1 283 564 31 MET CG C 32.047 0.50 1 284 564 31 MET N N 117.522 0.25 1 285 565 32 ALA H H 8.513 0.03 1 286 565 32 ALA HA H 3.723 0.03 1 287 565 32 ALA HB H 1.392 0.03 1 288 565 32 ALA C C 175.984 0.50 1 289 565 32 ALA CA C 53.182 0.50 1 290 565 32 ALA CB C 16.991 0.50 1 291 565 32 ALA N N 114.332 0.25 1 292 566 33 LYS H H 7.989 0.03 1 293 566 33 LYS HA H 4.309 0.03 1 294 566 33 LYS HB2 H 1.689 0.03 2 295 566 33 LYS HB3 H 1.414 0.03 2 296 566 33 LYS HG2 H 1.245 0.03 2 297 566 33 LYS HG3 H 1.405 0.03 2 298 566 33 LYS HD2 H 1.518 0.03 2 299 566 33 LYS HD3 H 1.388 0.03 2 300 566 33 LYS HE2 H 3.008 0.03 2 301 566 33 LYS C C 173.745 0.50 1 302 566 33 LYS CA C 54.994 0.50 1 303 566 33 LYS CB C 36.791 0.50 1 304 566 33 LYS CG C 25.002 0.50 1 305 566 33 LYS CD C 29.306 0.50 1 306 566 33 LYS CE C 42.800 0.50 1 307 566 33 LYS N N 121.368 0.25 1 308 567 34 LYS H H 7.908 0.03 1 309 567 34 LYS HA H 5.040 0.03 1 310 567 34 LYS HB2 H 1.287 0.03 2 311 567 34 LYS HB3 H 1.207 0.03 2 312 567 34 LYS HG2 H 1.150 0.03 2 313 567 34 LYS HD2 H 1.276 0.03 2 314 567 34 LYS HD3 H 1.401 0.03 2 315 567 34 LYS HE2 H 2.674 0.03 2 316 567 34 LYS C C 175.067 0.50 1 317 567 34 LYS CA C 54.391 0.50 1 318 567 34 LYS CB C 35.781 0.50 1 319 567 34 LYS CG C 25.298 0.50 1 320 567 34 LYS CD C 29.402 0.50 1 321 567 34 LYS CE C 42.173 0.50 1 322 567 34 LYS N N 117.782 0.25 1 323 568 35 PHE H H 8.696 0.03 1 324 568 35 PHE HA H 5.573 0.03 1 325 568 35 PHE HB2 H 3.146 0.03 2 326 568 35 PHE HB3 H 2.203 0.03 2 327 568 35 PHE C C 178.375 0.50 1 328 568 35 PHE CA C 56.245 0.50 1 329 568 35 PHE CB C 43.380 0.50 1 330 568 35 PHE N N 115.442 0.25 1 331 569 36 HIS H H 9.274 0.03 1 332 569 36 HIS HA H 4.598 0.03 1 333 569 36 HIS HB2 H 2.397 0.03 2 334 569 36 HIS HB3 H 3.205 0.03 2 335 569 36 HIS CA C 58.212 0.50 1 336 569 36 HIS CB C 29.093 0.50 1 337 569 36 HIS N N 123.180 0.25 1 338 570 37 PRO HA H 3.966 0.03 1 339 570 37 PRO HB2 H 2.298 0.03 2 340 570 37 PRO HB3 H 1.875 0.03 2 341 570 37 PRO HG2 H 2.080 0.03 2 342 570 37 PRO HG3 H 1.600 0.03 2 343 570 37 PRO HD2 H 4.030 0.03 2 344 570 37 PRO HD3 H 3.785 0.03 2 345 570 37 PRO C C 178.191 0.50 1 346 570 37 PRO CA C 66.475 0.50 1 347 570 37 PRO CB C 31.499 0.50 1 348 570 37 PRO CG C 28.186 0.50 1 349 570 37 PRO CD C 49.707 0.50 1 350 571 38 GLU H H 9.939 0.03 1 351 571 38 GLU HA H 4.024 0.03 1 352 571 38 GLU HB2 H 1.800 0.03 2 353 571 38 GLU HB3 H 1.687 0.03 2 354 571 38 GLU HG2 H 1.953 0.03 2 355 571 38 GLU HG3 H 1.465 0.03 2 356 571 38 GLU C C 175.842 0.50 1 357 571 38 GLU CA C 57.579 0.50 1 358 571 38 GLU CB C 27.565 0.50 1 359 571 38 GLU CG C 35.277 0.50 1 360 571 38 GLU N N 114.010 0.25 1 361 572 39 HIS H H 8.111 0.03 1 362 572 39 HIS HA H 4.973 0.03 1 363 572 39 HIS HB2 H 3.603 0.03 2 364 572 39 HIS HB3 H 3.203 0.03 2 365 572 39 HIS C C 173.098 0.50 1 366 572 39 HIS CA C 52.847 0.50 1 367 572 39 HIS CB C 32.386 0.50 1 368 572 39 HIS N N 116.321 0.25 1 369 573 40 PHE H H 7.413 0.03 1 370 573 40 PHE HA H 4.215 0.03 1 371 573 40 PHE HB2 H 2.947 0.03 2 372 573 40 PHE HB3 H 1.957 0.03 2 373 573 40 PHE C C 171.974 0.50 1 374 573 40 PHE CA C 55.684 0.50 1 375 573 40 PHE CB C 36.875 0.50 1 376 573 40 PHE N N 125.830 0.25 1 377 574 41 VAL H H 6.628 0.03 1 378 574 41 VAL HA H 4.623 0.03 1 379 574 41 VAL HB H 1.363 0.03 1 380 574 41 VAL HG1 H 0.411 0.03 2 381 574 41 VAL HG2 H 0.390 0.03 2 382 574 41 VAL C C 173.398 0.50 1 383 574 41 VAL CA C 56.501 0.50 1 384 574 41 VAL CB C 35.217 0.50 1 385 574 41 VAL CG1 C 21.149 0.50 2 386 574 41 VAL CG2 C 17.495 0.50 2 387 574 41 VAL N N 113.940 0.25 1 388 575 42 CYS H H 8.277 0.03 1 389 575 42 CYS HA H 3.732 0.03 1 390 575 42 CYS HB2 H 3.251 0.03 2 391 575 42 CYS HB3 H 2.648 0.03 2 392 575 42 CYS C C 176.643 0.50 1 393 575 42 CYS CA C 59.236 0.50 1 394 575 42 CYS CB C 30.925 0.50 1 395 575 42 CYS N N 122.511 0.25 1 396 576 43 ALA H H 8.811 0.03 1 397 576 43 ALA HA H 3.898 0.03 1 398 576 43 ALA HB H 1.028 0.03 1 399 576 43 ALA C C 177.452 0.50 1 400 576 43 ALA CA C 53.990 0.50 1 401 576 43 ALA CB C 18.225 0.50 1 402 576 43 ALA N N 130.720 0.25 1 403 577 44 PHE H H 9.131 0.03 1 404 577 44 PHE HA H 4.805 0.03 1 405 577 44 PHE HB2 H 4.050 0.03 2 406 577 44 PHE HB3 H 3.004 0.03 2 407 577 44 PHE C C 175.751 0.50 1 408 577 44 PHE CA C 60.428 0.50 1 409 577 44 PHE CB C 39.638 0.50 1 410 577 44 PHE N N 120.502 0.25 1 411 578 45 CYS H H 8.668 0.03 1 412 578 45 CYS HA H 4.588 0.03 1 413 578 45 CYS HB2 H 3.205 0.03 2 414 578 45 CYS HB3 H 2.725 0.03 2 415 578 45 CYS C C 176.172 0.50 1 416 578 45 CYS CA C 59.552 0.50 1 417 578 45 CYS CB C 32.145 0.50 1 418 578 45 CYS N N 119.061 0.25 1 419 579 46 LEU H H 7.873 0.03 1 420 579 46 LEU HA H 4.049 0.03 1 421 579 46 LEU HB2 H 1.981 0.03 2 422 579 46 LEU HB3 H 1.510 0.03 2 423 579 46 LEU HG H 1.176 0.03 1 424 579 46 LEU HD1 H 0.664 0.03 2 425 579 46 LEU HD2 H 0.699 0.03 2 426 579 46 LEU C C 175.482 0.50 1 427 579 46 LEU CA C 56.721 0.50 1 428 579 46 LEU CB C 38.143 0.50 1 429 579 46 LEU CG C 27.199 0.50 1 430 579 46 LEU CD1 C 22.351 0.50 2 431 579 46 LEU CD2 C 24.918 0.50 2 432 579 46 LEU N N 118.050 0.25 1 433 580 47 LYS H H 8.162 0.03 1 434 580 47 LYS HA H 4.171 0.03 1 435 580 47 LYS HB2 H 1.919 0.03 2 436 580 47 LYS HB3 H 1.599 0.03 2 437 580 47 LYS HG2 H 1.425 0.03 2 438 580 47 LYS HG3 H 1.395 0.03 2 439 580 47 LYS HD2 H 1.655 0.03 2 440 580 47 LYS HE2 H 2.987 0.03 2 441 580 47 LYS C C 176.205 0.50 1 442 580 47 LYS CA C 56.633 0.50 1 443 580 47 LYS CB C 33.279 0.50 1 444 580 47 LYS CG C 24.971 0.50 1 445 580 47 LYS CD C 29.271 0.50 1 446 580 47 LYS CE C 41.904 0.50 1 447 580 47 LYS N N 121.220 0.25 1 448 581 48 GLN H H 8.411 0.03 1 449 581 48 GLN HA H 3.917 0.03 1 450 581 48 GLN HB2 H 1.923 0.03 2 451 581 48 GLN HB3 H 1.878 0.03 2 452 581 48 GLN HG2 H 2.323 0.03 2 453 581 48 GLN HG3 H 2.293 0.03 2 454 581 48 GLN HE21 H 7.400 0.03 2 455 581 48 GLN HE22 H 6.985 0.03 2 456 581 48 GLN C C 175.898 0.50 1 457 581 48 GLN CA C 57.437 0.50 1 458 581 48 GLN CB C 28.558 0.50 1 459 581 48 GLN CG C 34.085 0.50 1 460 581 48 GLN N N 121.740 0.25 1 461 581 48 GLN NE2 N 112.198 0.25 1 462 582 49 LEU H H 8.098 0.03 1 463 582 49 LEU HA H 4.292 0.03 1 464 582 49 LEU HB2 H 0.665 0.03 2 465 582 49 LEU HB3 H 0.605 0.03 2 466 582 49 LEU HG H 1.106 0.03 1 467 582 49 LEU HD1 H 0.510 0.03 2 468 582 49 LEU HD2 H -0.470 0.03 2 469 582 49 LEU C C 175.340 0.50 1 470 582 49 LEU CA C 53.096 0.50 1 471 582 49 LEU CB C 43.606 0.50 1 472 582 49 LEU CG C 25.621 0.50 1 473 582 49 LEU CD1 C 22.186 0.50 2 474 582 49 LEU CD2 C 25.940 0.50 2 475 582 49 LEU N N 125.879 0.25 1 476 583 50 ASN H H 8.159 0.03 1 477 583 50 ASN HA H 4.838 0.03 1 478 583 50 ASN HB2 H 2.901 0.03 2 479 583 50 ASN HB3 H 2.783 0.03 2 480 583 50 ASN HD21 H 7.665 0.03 2 481 583 50 ASN HD22 H 6.950 0.03 2 482 583 50 ASN C C 175.552 0.50 1 483 583 50 ASN CA C 51.974 0.50 1 484 583 50 ASN CB C 40.846 0.50 1 485 583 50 ASN N N 116.981 0.25 1 486 583 50 ASN ND2 N 114.769 0.25 1 487 584 51 LYS H H 9.085 0.03 1 488 584 51 LYS HA H 4.155 0.03 1 489 584 51 LYS HB2 H 1.819 0.03 2 490 584 51 LYS HG2 H 1.434 0.03 2 491 584 51 LYS HD2 H 1.663 0.03 2 492 584 51 LYS HE2 H 3.000 0.03 2 493 584 51 LYS C C 176.633 0.50 1 494 584 51 LYS CA C 59.010 0.50 1 495 584 51 LYS CB C 31.941 0.50 1 496 584 51 LYS CG C 24.742 0.50 1 497 584 51 LYS CD C 29.183 0.50 1 498 584 51 LYS CE C 41.986 0.50 1 499 584 51 LYS N N 122.478 0.25 1 500 585 52 GLY H H 8.681 0.03 1 501 585 52 GLY HA2 H 4.123 0.03 2 502 585 52 GLY HA3 H 3.912 0.03 2 503 585 52 GLY C C 175.385 0.50 1 504 585 52 GLY CA C 45.325 0.50 1 505 585 52 GLY N N 106.330 0.25 1 506 586 53 THR H H 7.593 0.03 1 507 586 53 THR HA H 4.596 0.03 1 508 586 53 THR HB H 4.415 0.03 1 509 586 53 THR HG2 H 1.054 0.03 1 510 586 53 THR C C 173.964 0.50 1 511 586 53 THR CA C 60.678 0.50 1 512 586 53 THR CB C 70.103 0.50 1 513 586 53 THR CG2 C 21.651 0.50 1 514 586 53 THR N N 107.968 0.25 1 515 587 54 PHE H H 7.421 0.03 1 516 587 54 PHE HA H 4.999 0.03 1 517 587 54 PHE HB2 H 2.932 0.03 2 518 587 54 PHE HB3 H 2.861 0.03 2 519 587 54 PHE C C 172.945 0.50 1 520 587 54 PHE CA C 56.023 0.50 1 521 587 54 PHE CB C 41.609 0.50 1 522 587 54 PHE N N 120.159 0.25 1 523 588 55 LYS H H 9.203 0.03 1 524 588 55 LYS HA H 4.112 0.03 1 525 588 55 LYS HB2 H 1.036 0.03 2 526 588 55 LYS HB3 H 0.758 0.03 2 527 588 55 LYS HG2 H 0.678 0.03 2 528 588 55 LYS HG3 H 0.828 0.03 2 529 588 55 LYS HD2 H 1.025 0.03 2 530 588 55 LYS HD3 H 0.910 0.03 2 531 588 55 LYS HE2 H 2.335 0.03 2 532 588 55 LYS HE3 H 2.230 0.03 2 533 588 55 LYS C C 174.406 0.50 1 534 588 55 LYS CA C 52.812 0.50 1 535 588 55 LYS CB C 34.908 0.50 1 536 588 55 LYS CG C 23.379 0.50 1 537 588 55 LYS CD C 27.100 0.50 1 538 588 55 LYS CE C 41.369 0.50 1 539 588 55 LYS N N 121.360 0.25 1 540 589 56 GLU H H 8.233 0.03 1 541 589 56 GLU HA H 5.297 0.03 1 542 589 56 GLU HB2 H 1.944 0.03 2 543 589 56 GLU HB3 H 1.874 0.03 2 544 589 56 GLU HG2 H 2.134 0.03 2 545 589 56 GLU HG3 H 2.089 0.03 2 546 589 56 GLU C C 175.847 0.50 1 547 589 56 GLU CA C 54.654 0.50 1 548 589 56 GLU CB C 32.097 0.50 1 549 589 56 GLU CG C 36.184 0.50 1 550 589 56 GLU N N 121.620 0.25 1 551 590 57 GLN H H 9.090 0.03 1 552 590 57 GLN HA H 4.253 0.03 1 553 590 57 GLN HB2 H 1.222 0.03 2 554 590 57 GLN HB3 H 0.570 0.03 2 555 590 57 GLN HG2 H 1.518 0.03 2 556 590 57 GLN HG3 H 1.468 0.03 2 557 590 57 GLN HE21 H 6.695 0.03 2 558 590 57 GLN HE22 H 6.570 0.03 2 559 590 57 GLN C C 175.374 0.50 1 560 590 57 GLN CA C 56.352 0.50 1 561 590 57 GLN CB C 31.540 0.50 1 562 590 57 GLN CG C 31.260 0.50 1 563 590 57 GLN N N 123.762 0.25 1 564 590 57 GLN NE2 N 109.780 0.25 1 565 591 58 ASN H H 9.403 0.03 1 566 591 58 ASN HA H 4.225 0.03 1 567 591 58 ASN HB2 H 2.957 0.03 2 568 591 58 ASN HB3 H 2.743 0.03 2 569 591 58 ASN HD21 H 7.615 0.03 2 570 591 58 ASN HD22 H 6.905 0.03 2 571 591 58 ASN C C 173.791 0.50 1 572 591 58 ASN CA C 54.385 0.50 1 573 591 58 ASN CB C 36.934 0.50 1 574 591 58 ASN N N 126.688 0.25 1 575 591 58 ASN ND2 N 112.730 0.25 1 576 592 59 ASP H H 9.090 0.03 1 577 592 59 ASP HA H 4.171 0.03 1 578 592 59 ASP HB2 H 2.959 0.03 2 579 592 59 ASP HB3 H 2.673 0.03 2 580 592 59 ASP C C 174.434 0.50 1 581 592 59 ASP CA C 55.791 0.50 1 582 592 59 ASP CB C 40.202 0.50 1 583 592 59 ASP N N 111.360 0.25 1 584 593 60 LYS H H 7.810 0.03 1 585 593 60 LYS HA H 4.782 0.03 1 586 593 60 LYS HB2 H 1.868 0.03 2 587 593 60 LYS HB3 H 1.363 0.03 2 588 593 60 LYS HG2 H 1.665 0.03 2 589 593 60 LYS HG3 H 1.514 0.03 2 590 593 60 LYS HD2 H 1.670 0.03 2 591 593 60 LYS HE2 H 3.022 0.03 2 592 593 60 LYS CA C 53.047 0.50 1 593 593 60 LYS CB C 34.935 0.50 1 594 593 60 LYS CG C 24.980 0.50 1 595 593 60 LYS CD C 28.980 0.50 1 596 593 60 LYS CE C 42.390 0.50 1 597 593 60 LYS N N 118.710 0.25 1 598 594 61 PRO HA H 5.130 0.03 1 599 594 61 PRO HB2 H 1.616 0.03 2 600 594 61 PRO HB3 H 1.064 0.03 2 601 594 61 PRO HG2 H 2.131 0.03 2 602 594 61 PRO HG3 H 1.411 0.03 2 603 594 61 PRO HD2 H 3.611 0.03 2 604 594 61 PRO HD3 H 3.526 0.03 2 605 594 61 PRO C C 174.106 0.50 1 606 594 61 PRO CA C 60.908 0.50 1 607 594 61 PRO CB C 31.927 0.50 1 608 594 61 PRO CG C 25.151 0.50 1 609 594 61 PRO CD C 49.582 0.50 1 610 595 62 TYR H H 8.980 0.03 1 611 595 62 TYR HA H 5.711 0.03 1 612 595 62 TYR HB2 H 3.388 0.03 2 613 595 62 TYR HB3 H 2.671 0.03 2 614 595 62 TYR C C 175.951 0.50 1 615 595 62 TYR CA C 56.805 0.50 1 616 595 62 TYR CB C 43.914 0.50 1 617 595 62 TYR N N 115.838 0.25 1 618 596 63 CYS H H 9.713 0.03 1 619 596 63 CYS HA H 4.828 0.03 1 620 596 63 CYS HB2 H 3.397 0.03 2 621 596 63 CYS HB3 H 2.803 0.03 2 622 596 63 CYS C C 175.444 0.50 1 623 596 63 CYS CA C 57.383 0.50 1 624 596 63 CYS CB C 30.749 0.50 1 625 596 63 CYS N N 120.250 0.25 1 626 597 64 GLN H H 8.747 0.03 1 627 597 64 GLN HA H 3.839 0.03 1 628 597 64 GLN HB2 H 2.022 0.03 2 629 597 64 GLN HG2 H 2.317 0.03 2 630 597 64 GLN HE21 H 7.305 0.03 2 631 597 64 GLN HE22 H 6.805 0.03 2 632 597 64 GLN C C 177.637 0.50 1 633 597 64 GLN CA C 59.544 0.50 1 634 597 64 GLN CB C 28.152 0.50 1 635 597 64 GLN CG C 33.661 0.50 1 636 597 64 GLN N N 119.070 0.25 1 637 597 64 GLN NE2 N 110.981 0.25 1 638 598 65 ASN H H 8.159 0.03 1 639 598 65 ASN HA H 4.398 0.03 1 640 598 65 ASN HB2 H 2.920 0.03 2 641 598 65 ASN HB3 H 2.812 0.03 2 642 598 65 ASN HD21 H 7.770 0.03 2 643 598 65 ASN HD22 H 6.940 0.03 2 644 598 65 ASN C C 178.124 0.50 1 645 598 65 ASN CA C 56.839 0.50 1 646 598 65 ASN CB C 38.591 0.50 1 647 598 65 ASN N N 116.981 0.25 1 648 598 65 ASN ND2 N 113.671 0.25 1 649 599 66 CYS H H 9.191 0.03 1 650 599 66 CYS HA H 3.772 0.03 1 651 599 66 CYS HB2 H 3.198 0.03 2 652 599 66 CYS HB3 H 2.885 0.03 2 653 599 66 CYS C C 176.682 0.50 1 654 599 66 CYS CA C 65.037 0.50 1 655 599 66 CYS CB C 29.266 0.50 1 656 599 66 CYS N N 124.831 0.25 1 657 600 67 PHE H H 8.717 0.03 1 658 600 67 PHE HA H 3.770 0.03 1 659 600 67 PHE HB2 H 3.093 0.03 2 660 600 67 PHE HB3 H 2.950 0.03 2 661 600 67 PHE C C 177.020 0.50 1 662 600 67 PHE CA C 61.524 0.50 1 663 600 67 PHE CB C 39.655 0.50 1 664 600 67 PHE N N 119.391 0.25 1 665 601 68 LEU H H 7.758 0.03 1 666 601 68 LEU HA H 3.893 0.03 1 667 601 68 LEU HB2 H 1.791 0.03 2 668 601 68 LEU HB3 H 1.480 0.03 2 669 601 68 LEU HG H 1.800 0.03 1 670 601 68 LEU HD1 H 0.893 0.03 2 671 601 68 LEU HD2 H 0.868 0.03 2 672 601 68 LEU C C 178.841 0.50 1 673 601 68 LEU CA C 57.582 0.50 1 674 601 68 LEU CB C 42.135 0.50 1 675 601 68 LEU CG C 27.086 0.50 1 676 601 68 LEU CD1 C 23.475 0.50 2 677 601 68 LEU CD2 C 24.867 0.50 2 678 601 68 LEU N N 117.060 0.25 1 679 602 69 LYS H H 7.237 0.03 1 680 602 69 LYS HA H 3.762 0.03 1 681 602 69 LYS HB2 H 1.643 0.03 2 682 602 69 LYS HB3 H 1.522 0.03 2 683 602 69 LYS HG2 H 1.244 0.03 2 684 602 69 LYS HG3 H 1.150 0.03 2 685 602 69 LYS HD2 H 1.426 0.03 2 686 602 69 LYS HE2 H 2.794 0.03 2 687 602 69 LYS HE3 H 2.724 0.03 2 688 602 69 LYS C C 178.212 0.50 1 689 602 69 LYS CA C 58.141 0.50 1 690 602 69 LYS CB C 32.603 0.50 1 691 602 69 LYS CG C 24.442 0.50 1 692 602 69 LYS CD C 28.937 0.50 1 693 602 69 LYS CE C 41.827 0.50 1 694 602 69 LYS N N 116.870 0.25 1 695 603 70 LEU H H 7.809 0.03 1 696 603 70 LEU HA H 3.536 0.03 1 697 603 70 LEU HB2 H 0.255 0.03 2 698 603 70 LEU HB3 H -0.485 0.03 2 699 603 70 LEU HG H 0.888 0.03 1 700 603 70 LEU HD1 H -0.045 0.03 2 701 603 70 LEU HD2 H -0.049 0.03 2 702 603 70 LEU C C 178.999 0.50 1 703 603 70 LEU CA C 56.201 0.50 1 704 603 70 LEU CB C 41.470 0.50 1 705 603 70 LEU CG C 26.319 0.50 1 706 603 70 LEU CD1 C 21.371 0.50 2 707 603 70 LEU CD2 C 24.933 0.50 2 708 603 70 LEU N N 116.610 0.25 1 709 604 71 PHE H H 7.250 0.03 1 710 604 71 PHE HA H 4.654 0.03 1 711 604 71 PHE HB2 H 2.834 0.03 2 712 604 71 PHE HB3 H 1.596 0.03 2 713 604 71 PHE C C 175.155 0.50 1 714 604 71 PHE CA C 56.691 0.50 1 715 604 71 PHE CB C 39.397 0.50 1 716 604 71 PHE N N 113.960 0.25 1 717 605 72 CYS H H 6.854 0.03 1 718 605 72 CYS HA H 4.350 0.03 1 719 605 72 CYS HB2 H 3.000 0.03 2 720 605 72 CYS HB3 H 2.885 0.03 2 721 605 72 CYS CA C 59.280 0.50 1 722 605 72 CYS CB C 29.449 0.50 1 723 605 72 CYS N N 122.218 0.25 1 stop_ save_