data_27393 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N resonance assignments for a chemokine receptor-binding domain of FROUNT, a cytoplasmic regulator of chemotaxis ; _BMRB_accession_number 27393 _BMRB_flat_file_name bmr27393.str _Entry_type original _Submission_date 2018-01-30 _Accession_date 2018-01-30 _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 Yoshinaga Sosuke . . 2 Ishida Norihito . . 3 Tsuji Tatsuichiro . . 4 Sonoda Akihiro . . 5 Yunoki Kaori . . 6 Takeda Mitsuhiro . . 7 Toda Etsuko . . 8 Terashima Yuya . . 9 Matsushima Kouji . . 10 Terasawa Hiroaki . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 673 "13C chemical shifts" 552 "15N chemical shifts" 127 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-09-25 update BMRB 'update entry citation' 2018-04-18 original author 'original release' stop_ _Original_release_date 2018-01-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C and 15N resonance assignments for a chemokine receptor-binding domain of FROUNT, a cytoplasmic regulator of chemotaxis ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29594928 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yoshinaga Sosuke . . 2 Ishida Norihito . . 3 Tsuji Tatsuichiro . . 4 Sonoda Akihiro . . 5 Yunoki Kaori . . 6 Takeda Mitsuhiro . . 7 Toda Etsuko . . 8 Terashima Yuya . . 9 Matsushima Kouji . . 10 Terasawa Hiroaki . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 12 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 259 _Page_last 262 _Year 2018 _Details . loop_ _Keyword CCR2 CCR5 'Cell migration' 'Chemokine receptor-binding domain' GPCR Inflammation stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CRBD_LEPS _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CRBD_LEPS $CRBD_LEPS 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_CRBD_LEPS _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CRBD_LEPS _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'chemokine-related signal transduction' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 126 _Mol_residue_sequence ; GSDRLTFEGKYREFHRMYGE KRFADAASLLLSLMTSRIAP RSFWMTLLTDALPLLEQKQV IFSAEQTYELMRCLEDLTSR RSVHGESDTEQLQDDDIETT KVEMLRLSLARNLARAIIRE GSLEGS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 531 GLY 2 532 SER 3 533 ASP 4 534 ARG 5 535 LEU 6 536 THR 7 537 PHE 8 538 GLU 9 539 GLY 10 540 LYS 11 541 TYR 12 542 ARG 13 543 GLU 14 544 PHE 15 545 HIS 16 546 ARG 17 547 MET 18 548 TYR 19 549 GLY 20 550 GLU 21 551 LYS 22 552 ARG 23 553 PHE 24 554 ALA 25 555 ASP 26 556 ALA 27 557 ALA 28 558 SER 29 559 LEU 30 560 LEU 31 561 LEU 32 562 SER 33 563 LEU 34 564 MET 35 565 THR 36 566 SER 37 567 ARG 38 568 ILE 39 569 ALA 40 570 PRO 41 571 ARG 42 572 SER 43 573 PHE 44 574 TRP 45 575 MET 46 576 THR 47 577 LEU 48 578 LEU 49 579 THR 50 580 ASP 51 581 ALA 52 582 LEU 53 583 PRO 54 584 LEU 55 585 LEU 56 586 GLU 57 587 GLN 58 588 LYS 59 589 GLN 60 590 VAL 61 591 ILE 62 592 PHE 63 593 SER 64 594 ALA 65 595 GLU 66 596 GLN 67 597 THR 68 598 TYR 69 599 GLU 70 600 LEU 71 601 MET 72 602 ARG 73 603 CYS 74 604 LEU 75 605 GLU 76 606 ASP 77 607 LEU 78 608 THR 79 609 SER 80 610 ARG 81 611 ARG 82 612 SER 83 613 VAL 84 614 HIS 85 615 GLY 86 616 GLU 87 617 SER 88 618 ASP 89 619 THR 90 620 GLU 91 621 GLN 92 622 LEU 93 623 GLN 94 624 ASP 95 625 ASP 96 626 ASP 97 627 ILE 98 628 GLU 99 629 THR 100 630 THR 101 631 LYS 102 632 VAL 103 633 GLU 104 634 MET 105 635 LEU 106 636 ARG 107 637 LEU 108 638 SER 109 639 LEU 110 640 ALA 111 641 ARG 112 642 ASN 113 643 LEU 114 644 ALA 115 645 ARG 116 646 ALA 117 647 ILE 118 648 ILE 119 649 ARG 120 650 GLU 121 651 GLY 122 652 SER 123 653 LEU 124 654 GLU 125 655 GLY 126 656 SER 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 $CRBD_LEPS Human 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 $CRBD_LEPS 'recombinant technology' . Escherichia coli BL21 pGEX-4T-3 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 $CRBD_LEPS 0.2 mM '[U-99% 13C; U-99% 15N]' TRIS 20 mM 'natural abundance' DTT 1 mM 'natural abundance' D2O 5 % '[U-99% 2H]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CRBD_LEPS 0.2 mM '[U-99% 13C; U-99% 15N]' TRIS 20 mM 'natural abundance' DTT 1 mM 'natural abundance' D2O 100 % '[U-99% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 'The Olivia software' 'M. Yokochi, S. Sekiguchi and F. Inagaki, Hokkido University, Sappro, Japan' . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _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_2 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio na C 13 'methyl protons' ppm 0 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 na N 15 'methyl protons' ppm 0 na 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCO' '3D HNCACB' '3D HNHA' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D C(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D HCCH-TOCSY' '3D HCCH-COSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CRBD_LEPS _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 1 531 1 GLY HA2 H 3.785 0 2 2 531 1 GLY CA C 44.186 0 1 3 532 2 SER HA H 4.561 0.006 1 4 532 2 SER HB2 H 3.893 0.005 2 5 532 2 SER CA C 58.376 0.008 1 6 532 2 SER CB C 63.948 0.039 1 7 533 3 ASP HA H 4.567 0.008 1 8 533 3 ASP HB2 H 2.698 0 2 9 533 3 ASP HB3 H 2.6 0.042 2 10 533 3 ASP C C 176.049 0 1 11 533 3 ASP CA C 54.729 0 1 12 533 3 ASP CB C 41.415 0.026 1 13 534 4 ARG H H 8.332 0.011 1 14 534 4 ARG HA H 4.253 0.005 1 15 534 4 ARG HB2 H 1.911 0.004 2 16 534 4 ARG HG2 H 1.679 0.002 2 17 534 4 ARG HD2 H 3.249 0.008 2 18 534 4 ARG C C 177.071 0 1 19 534 4 ARG CA C 58.098 0.144 1 20 534 4 ARG CB C 30.308 0.128 1 21 534 4 ARG CG C 27.409 0.111 1 22 534 4 ARG CD C 43.355 0.13 1 23 534 4 ARG N N 120.743 0.064 1 24 535 5 LEU H H 8.198 0.004 1 25 535 5 LEU HA H 4.281 0.005 1 26 535 5 LEU HB2 H 1.824 0.005 2 27 535 5 LEU HB3 H 1.624 0.005 2 28 535 5 LEU HG H 1.683 0.009 1 29 535 5 LEU HD1 H 0.941 0.004 2 30 535 5 LEU HD2 H 0.889 0.016 2 31 535 5 LEU C C 179.471 0 1 32 535 5 LEU CA C 57.037 0.128 1 33 535 5 LEU CB C 41.84 0.118 1 34 535 5 LEU CG C 27.238 0.193 1 35 535 5 LEU CD1 C 25.065 0.179 2 36 535 5 LEU CD2 C 23.516 0.084 2 37 535 5 LEU N N 120.221 0.057 1 38 536 6 THR H H 8.12 0.006 1 39 536 6 THR HA H 4.192 0.003 1 40 536 6 THR HB H 4.38 0.011 1 41 536 6 THR HG2 H 1.274 0.005 1 42 536 6 THR C C 176.155 0 1 43 536 6 THR CA C 64.283 0.134 1 44 536 6 THR CB C 69.349 0.166 1 45 536 6 THR CG2 C 21.982 0.086 1 46 536 6 THR N N 115.659 0.089 1 47 537 7 PHE H H 8.467 0.011 1 48 537 7 PHE HA H 4.122 0.003 1 49 537 7 PHE HB2 H 3.364 0.011 2 50 537 7 PHE HB3 H 3.074 0.005 2 51 537 7 PHE HD1 H 7 0.005 3 52 537 7 PHE HE1 H 6.641 0.005 3 53 537 7 PHE HZ H 6.182 0 1 54 537 7 PHE C C 175.624 0 1 55 537 7 PHE CA C 60.873 0.108 1 56 537 7 PHE CB C 38.449 0.064 1 57 537 7 PHE CD1 C 131.832 0.027 3 58 537 7 PHE CE1 C 130.771 0.127 3 59 537 7 PHE CZ C 129.639 1.153 1 60 537 7 PHE N N 121.423 0.091 1 61 538 8 GLU H H 8.687 0.007 1 62 538 8 GLU HA H 3.391 0.004 1 63 538 8 GLU HB2 H 2.006 0.015 2 64 538 8 GLU HB3 H 1.923 0.022 2 65 538 8 GLU HG2 H 2.344 0.006 2 66 538 8 GLU HG3 H 2.204 0.007 2 67 538 8 GLU C C 179.678 0 1 68 538 8 GLU CA C 60.172 0.163 1 69 538 8 GLU CB C 29.209 0.132 1 70 538 8 GLU CG C 37.042 0.048 1 71 538 8 GLU N N 119.258 0.101 1 72 539 9 GLY H H 8.047 0.004 1 73 539 9 GLY HA2 H 3.996 0.002 2 74 539 9 GLY HA3 H 3.82 0.004 2 75 539 9 GLY C C 177.16 0 1 76 539 9 GLY CA C 47.133 0.024 1 77 539 9 GLY N N 105.836 0.074 1 78 540 10 LYS H H 8.021 0.003 1 79 540 10 LYS HA H 4.252 0.003 1 80 540 10 LYS HB2 H 2.016 0 2 81 540 10 LYS HB3 H 1.788 0.001 2 82 540 10 LYS HG2 H 1.631 0.011 2 83 540 10 LYS HD2 H 1.661 0.009 2 84 540 10 LYS HD3 H 1.569 0.012 2 85 540 10 LYS HE2 H 2.939 0 2 86 540 10 LYS HE3 H 2.9 0.005 2 87 540 10 LYS C C 178.284 0 1 88 540 10 LYS CA C 58.857 0.116 1 89 540 10 LYS CB C 33.509 0.102 1 90 540 10 LYS CG C 26.002 0.12 1 91 540 10 LYS CD C 29.122 0.243 1 92 540 10 LYS CE C 41.996 0.457 1 93 540 10 LYS N N 122.605 0.156 1 94 541 11 TYR H H 8.848 0.004 1 95 541 11 TYR HA H 4.305 0.009 1 96 541 11 TYR HB2 H 2.698 0.012 2 97 541 11 TYR HB3 H 2.478 0.032 2 98 541 11 TYR HD1 H 6.974 0.004 3 99 541 11 TYR HE1 H 7.05 0.008 3 100 541 11 TYR C C 177.872 0 1 101 541 11 TYR CA C 60.897 0.187 1 102 541 11 TYR CB C 37.949 0.062 1 103 541 11 TYR CD1 C 132.439 0 3 104 541 11 TYR CE1 C 118.943 0 3 105 541 11 TYR N N 121.742 0.107 1 106 542 12 ARG H H 7.853 0.005 1 107 542 12 ARG HA H 4.055 0.003 1 108 542 12 ARG HB2 H 2.031 0 2 109 542 12 ARG HB3 H 1.907 0.009 2 110 542 12 ARG HG2 H 1.904 0.008 2 111 542 12 ARG HG3 H 1.679 0.006 2 112 542 12 ARG HD2 H 3.264 0.004 2 113 542 12 ARG HD3 H 3.222 0.02 2 114 542 12 ARG C C 179.861 0 1 115 542 12 ARG CA C 59.683 0.294 1 116 542 12 ARG CB C 30.138 0.297 1 117 542 12 ARG CG C 27.954 0.079 1 118 542 12 ARG CD C 43.752 0.004 1 119 542 12 ARG N N 117.295 0.086 1 120 543 13 GLU H H 7.755 0.008 1 121 543 13 GLU HA H 4.171 0.005 1 122 543 13 GLU HB2 H 2.248 0.011 2 123 543 13 GLU HG2 H 2.321 0.006 2 124 543 13 GLU C C 178.035 0 1 125 543 13 GLU CA C 59.246 0.113 1 126 543 13 GLU CB C 29.316 0.059 1 127 543 13 GLU CG C 36.004 0.207 1 128 543 13 GLU N N 121.596 0.08 1 129 544 14 PHE H H 8.31 0.007 1 130 544 14 PHE HA H 4.056 0.004 1 131 544 14 PHE HB2 H 3.377 0.012 2 132 544 14 PHE HB3 H 3.029 0.005 2 133 544 14 PHE HD1 H 6.811 0 3 134 544 14 PHE HE1 H 6.794 0.004 3 135 544 14 PHE HZ H 6.859 0.004 1 136 544 14 PHE C C 175.963 0 1 137 544 14 PHE CA C 62.375 0.044 1 138 544 14 PHE CB C 37.519 0.091 1 139 544 14 PHE CD1 C 132.641 0.047 3 140 544 14 PHE CE1 C 131.416 0.12 3 141 544 14 PHE CZ C 129.364 0.133 1 142 544 14 PHE N N 121.674 0.125 1 143 545 15 HIS H H 7.373 0.009 1 144 545 15 HIS HA H 3.698 0.011 1 145 545 15 HIS HB2 H 2.943 0 2 146 545 15 HIS HB3 H 2.872 0 2 147 545 15 HIS HD2 H 6.252 0 1 148 545 15 HIS HE1 H 7.661 0 1 149 545 15 HIS C C 179.27 0 1 150 545 15 HIS CA C 60.708 0.223 1 151 545 15 HIS CB C 31.034 0.164 1 152 545 15 HIS CD2 C 118.061 0 1 153 545 15 HIS CE1 C 139.17 0 1 154 545 15 HIS N N 118.145 0.065 1 155 546 16 ARG H H 8.185 0.003 1 156 546 16 ARG HA H 4.049 0.005 1 157 546 16 ARG HB2 H 1.978 0.015 2 158 546 16 ARG HB3 H 1.874 0.014 2 159 546 16 ARG HG2 H 1.69 0.001 2 160 546 16 ARG HG3 H 1.437 0.009 2 161 546 16 ARG HD2 H 3.203 0.006 2 162 546 16 ARG HD3 H 3.114 0.009 2 163 546 16 ARG C C 179.127 0 1 164 546 16 ARG CA C 59.628 0.074 1 165 546 16 ARG CB C 29.756 0.078 1 166 546 16 ARG CG C 27.401 0.151 1 167 546 16 ARG CD C 43.24 0.054 1 168 546 16 ARG N N 123.293 0.085 1 169 547 17 MET H H 8.63 0.004 1 170 547 17 MET HA H 3.827 0.006 1 171 547 17 MET HB2 H 2.303 0 2 172 547 17 MET HG2 H 2.751 0.007 2 173 547 17 MET HG3 H 2.353 0.001 2 174 547 17 MET HE H 2.043 0 1 175 547 17 MET C C 178.209 0 1 176 547 17 MET CA C 59.762 0.142 1 177 547 17 MET CB C 33.167 0.171 1 178 547 17 MET CG C 33.201 0 1 179 547 17 MET CE C 18.666 0 1 180 547 17 MET N N 118.854 0.064 1 181 548 18 TYR H H 8.516 0.007 1 182 548 18 TYR HA H 3.521 0.006 1 183 548 18 TYR HB2 H 2.754 0 2 184 548 18 TYR HB3 H 2.171 0.011 2 185 548 18 TYR HD1 H 6.916 0.001 3 186 548 18 TYR HE1 H 6.706 0.008 3 187 548 18 TYR C C 179.929 0 1 188 548 18 TYR CA C 62.57 0.121 1 189 548 18 TYR CB C 38.376 0.033 1 190 548 18 TYR CD1 C 132.53 0 3 191 548 18 TYR CE1 C 118.474 0 3 192 548 18 TYR N N 120.377 0.09 1 193 549 19 GLY H H 8.295 0.005 1 194 549 19 GLY HA2 H 3.971 0.002 2 195 549 19 GLY HA3 H 3.782 0.004 2 196 549 19 GLY C C 175.201 0 1 197 549 19 GLY CA C 46.872 0.096 1 198 549 19 GLY N N 108.62 0.038 1 199 550 20 GLU H H 7.377 0.005 1 200 550 20 GLU HA H 4.164 0.01 1 201 550 20 GLU HB2 H 2.177 0 2 202 550 20 GLU HB3 H 1.821 0.013 2 203 550 20 GLU HG2 H 2.41 0.01 2 204 550 20 GLU HG3 H 2.203 0.003 2 205 550 20 GLU C C 175.132 0 1 206 550 20 GLU CA C 56.119 0.119 1 207 550 20 GLU CB C 29.996 0.186 1 208 550 20 GLU CG C 36.766 0.088 1 209 550 20 GLU N N 118.654 0.047 1 210 551 21 LYS H H 7.588 0.016 1 211 551 21 LYS HA H 2.495 0.012 1 212 551 21 LYS HB2 H 1.873 0.006 2 213 551 21 LYS HB3 H 1.371 0.015 2 214 551 21 LYS HG2 H 1.131 0.002 2 215 551 21 LYS HG3 H 1.032 0.004 2 216 551 21 LYS HD2 H 1.593 0.015 2 217 551 21 LYS HE2 H 2.979 0.006 2 218 551 21 LYS C C 176.023 0 1 219 551 21 LYS CA C 56.722 0.163 1 220 551 21 LYS CB C 27.894 0.098 1 221 551 21 LYS CG C 25.046 0.253 1 222 551 21 LYS CD C 29.268 0.048 1 223 551 21 LYS CE C 42.295 0.09 1 224 551 21 LYS N N 112.994 0.108 1 225 552 22 ARG H H 7.81 0.003 1 226 552 22 ARG HA H 4.411 0 1 227 552 22 ARG HB2 H 2.056 0 2 228 552 22 ARG HG2 H 1.505 0.01 2 229 552 22 ARG HD2 H 3.245 0.006 2 230 552 22 ARG HD3 H 3.174 0 2 231 552 22 ARG C C 177.528 0 1 232 552 22 ARG CA C 54.026 0.229 1 233 552 22 ARG CB C 27.623 0.028 1 234 552 22 ARG CG C 26.525 0.211 1 235 552 22 ARG CD C 44.348 0.011 1 236 552 22 ARG N N 121.642 0.079 1 237 553 23 PHE H H 6.938 0.002 1 238 553 23 PHE HA H 4.087 0.01 1 239 553 23 PHE HB2 H 3.022 0.017 2 240 553 23 PHE HB3 H 2.978 0.015 2 241 553 23 PHE HD1 H 7.002 0.004 3 242 553 23 PHE HE1 H 7.121 0.062 3 243 553 23 PHE HZ H 7.206 0 1 244 553 23 PHE C C 177.022 0 1 245 553 23 PHE CA C 60.472 0.088 1 246 553 23 PHE CB C 38.148 0.131 1 247 553 23 PHE CD1 C 132.234 0.049 3 248 553 23 PHE CE1 C 130.461 0.3 3 249 553 23 PHE CZ C 130.173 0 1 250 553 23 PHE N N 117.633 0.106 1 251 554 24 ALA H H 8.577 0.003 1 252 554 24 ALA HA H 4.036 0.008 1 253 554 24 ALA HB H 1.476 0.007 1 254 554 24 ALA C C 180.708 0 1 255 554 24 ALA CA C 55.592 0.121 1 256 554 24 ALA CB C 17.783 0.033 1 257 554 24 ALA N N 121.81 0.093 1 258 555 25 ASP H H 8.042 0.004 1 259 555 25 ASP HA H 4.36 0.004 1 260 555 25 ASP HB2 H 2.792 0.011 2 261 555 25 ASP HB3 H 2.572 0.001 2 262 555 25 ASP C C 178.783 0 1 263 555 25 ASP CA C 57.323 0.203 1 264 555 25 ASP CB C 40.783 0.065 1 265 555 25 ASP N N 119.641 0.13 1 266 556 26 ALA H H 8.504 0.004 1 267 556 26 ALA HA H 4.204 0.006 1 268 556 26 ALA HB H 1.473 0.01 1 269 556 26 ALA C C 178.524 0 1 270 556 26 ALA CA C 55.455 0.054 1 271 556 26 ALA CB C 17.537 0.127 1 272 556 26 ALA N N 123.472 0.097 1 273 557 27 ALA H H 8.597 0.002 1 274 557 27 ALA HA H 3.784 0.005 1 275 557 27 ALA HB H 0.876 0.007 1 276 557 27 ALA C C 178.709 0 1 277 557 27 ALA CA C 55.541 0.057 1 278 557 27 ALA CB C 18.579 0.14 1 279 557 27 ALA N N 120.298 0.089 1 280 558 28 SER H H 7.707 0.003 1 281 558 28 SER HA H 4.106 0.003 1 282 558 28 SER HB2 H 4.024 0.002 2 283 558 28 SER HB3 H 3.962 0.005 2 284 558 28 SER C C 177.853 0 1 285 558 28 SER CA C 61.605 0.413 1 286 558 28 SER CB C 62.808 0.115 1 287 558 28 SER N N 110.43 0.1 1 288 559 29 LEU H H 7.979 0.003 1 289 559 29 LEU HA H 4.218 0.004 1 290 559 29 LEU HB2 H 2.031 0.012 2 291 559 29 LEU HB3 H 1.792 0.002 2 292 559 29 LEU HG H 1.597 0.003 1 293 559 29 LEU HD1 H 1.107 0.007 2 294 559 29 LEU HD2 H 0.988 0.012 2 295 559 29 LEU C C 178.964 0 1 296 559 29 LEU CA C 58.144 0.059 1 297 559 29 LEU CB C 42.114 0.028 1 298 559 29 LEU CG C 28.016 0.155 1 299 559 29 LEU CD1 C 26.236 0.12 2 300 559 29 LEU CD2 C 24.068 0.079 2 301 559 29 LEU N N 123.816 0.112 1 302 560 30 LEU H H 8.701 0.004 1 303 560 30 LEU HA H 3.611 0.005 1 304 560 30 LEU HB2 H 1.815 0.007 2 305 560 30 LEU HB3 H 1.674 0.013 2 306 560 30 LEU HG H 1.317 0.006 1 307 560 30 LEU HD1 H 0.667 0.005 2 308 560 30 LEU HD2 H 0.404 0.006 2 309 560 30 LEU C C 178.228 0 1 310 560 30 LEU CA C 59.153 0.109 1 311 560 30 LEU CB C 41.999 0.035 1 312 560 30 LEU CG C 27.263 0.041 1 313 560 30 LEU CD1 C 24.859 0.088 2 314 560 30 LEU CD2 C 24.262 0.143 2 315 560 30 LEU N N 121.554 0.072 1 316 561 31 LEU H H 7.843 0.005 1 317 561 31 LEU HA H 3.889 0.015 1 318 561 31 LEU HB2 H 1.978 0.003 2 319 561 31 LEU HB3 H 1.655 0.003 2 320 561 31 LEU HG H 1.724 0.009 1 321 561 31 LEU HD1 H 1.012 0.007 2 322 561 31 LEU HD2 H 0.895 0.009 2 323 561 31 LEU C C 179.488 0 1 324 561 31 LEU CA C 58.013 0.05 1 325 561 31 LEU CB C 42.688 0.079 1 326 561 31 LEU CG C 27.612 0.095 1 327 561 31 LEU CD1 C 25.875 0.186 2 328 561 31 LEU CD2 C 24.108 0.137 2 329 561 31 LEU N N 115.682 0.076 1 330 562 32 SER H H 8.026 0.002 1 331 562 32 SER HA H 4.54 0.013 1 332 562 32 SER HB2 H 4.09 0.012 2 333 562 32 SER HB3 H 3.993 0.01 2 334 562 32 SER C C 176.834 0 1 335 562 32 SER CA C 60.941 0.089 1 336 562 32 SER CB C 62.82 0.151 1 337 562 32 SER N N 114.6 0.06 1 338 563 33 LEU H H 8.024 0.002 1 339 563 33 LEU HA H 4.039 0.018 1 340 563 33 LEU HB2 H 2.292 0.004 2 341 563 33 LEU HB3 H 1.295 0.007 2 342 563 33 LEU HG H 2.239 0.018 1 343 563 33 LEU HD1 H 0.981 0.007 2 344 563 33 LEU HD2 H 0.956 0.006 2 345 563 33 LEU C C 178.023 0 1 346 563 33 LEU CA C 58.343 0.042 1 347 563 33 LEU CB C 42.035 0.115 1 348 563 33 LEU CG C 26.809 0 1 349 563 33 LEU CD1 C 25.667 0.084 2 350 563 33 LEU CD2 C 24.155 0.174 2 351 563 33 LEU N N 122.186 0.097 1 352 564 34 MET H H 7.249 0.01 1 353 564 34 MET HA H 3.977 0.004 1 354 564 34 MET HB2 H 1.74 0.014 2 355 564 34 MET HG2 H 1.842 0.016 2 356 564 34 MET HG3 H 0.46 0.01 2 357 564 34 MET HE H 1.607 0.005 1 358 564 34 MET C C 178.984 0 1 359 564 34 MET CA C 58.187 0.141 1 360 564 34 MET CB C 33.994 0.048 1 361 564 34 MET CG C 33.144 0.179 1 362 564 34 MET CE C 17.488 0.074 1 363 564 34 MET N N 114.983 0.11 1 364 565 35 THR H H 8.841 0.003 1 365 565 35 THR HA H 3.918 0.008 1 366 565 35 THR HB H 4.264 0.003 1 367 565 35 THR HG2 H 1.151 0.011 1 368 565 35 THR C C 177.264 0 1 369 565 35 THR CA C 65.671 0.106 1 370 565 35 THR CB C 68.37 0.029 1 371 565 35 THR CG2 C 22.046 0.077 1 372 565 35 THR N N 113.664 0.056 1 373 566 36 SER H H 8.271 0.002 1 374 566 36 SER HA H 4.534 0.006 1 375 566 36 SER HB2 H 4.072 0.009 2 376 566 36 SER C C 174.343 0 1 377 566 36 SER CA C 59.418 0.1 1 378 566 36 SER CB C 64.051 0.281 1 379 566 36 SER N N 114.808 0.079 1 380 567 37 ARG H H 7.756 0.001 1 381 567 37 ARG HA H 4.022 0.012 1 382 567 37 ARG HB2 H 2.183 0.003 2 383 567 37 ARG HG2 H 1.742 0.009 2 384 567 37 ARG HD2 H 3.429 0.006 2 385 567 37 ARG HD3 H 3.333 0 2 386 567 37 ARG C C 175.096 0 1 387 567 37 ARG CA C 57.703 0.139 1 388 567 37 ARG CB C 26.721 0.051 1 389 567 37 ARG CG C 28.109 0.074 1 390 567 37 ARG CD C 43.357 0.047 1 391 567 37 ARG N N 114.848 0.089 1 392 568 38 ILE H H 7.538 0.002 1 393 568 38 ILE HA H 4.016 0.004 1 394 568 38 ILE HB H 1.853 0.009 1 395 568 38 ILE HG12 H 1.55 0.009 2 396 568 38 ILE HG13 H 1.206 0.012 2 397 568 38 ILE HG2 H 1.013 0.007 1 398 568 38 ILE HD1 H 0.873 0.005 1 399 568 38 ILE C C 176.806 0 1 400 568 38 ILE CA C 63.15 0.159 1 401 568 38 ILE CB C 39.251 0.099 1 402 568 38 ILE CG1 C 28.58 0.046 1 403 568 38 ILE CG2 C 17.905 0.046 1 404 568 38 ILE CD1 C 13.349 0.07 1 405 568 38 ILE N N 118.179 0.088 1 406 569 39 ALA H H 8.081 0.003 1 407 569 39 ALA HA H 3.954 0.003 1 408 569 39 ALA HB H 1.019 0.005 1 409 569 39 ALA CA C 48.734 0.132 1 410 569 39 ALA CB C 19.928 0.087 1 411 569 39 ALA N N 120.962 0.08 1 412 570 40 PRO HA H 4.395 0.005 1 413 570 40 PRO HB2 H 2.309 0.007 2 414 570 40 PRO HB3 H 1.92 0.005 2 415 570 40 PRO HG2 H 1.876 0.006 2 416 570 40 PRO HD2 H 3.422 0.005 2 417 570 40 PRO HD3 H 2.515 0.001 2 418 570 40 PRO C C 177.237 0 1 419 570 40 PRO CA C 62.477 0.063 1 420 570 40 PRO CB C 31.989 0.114 1 421 570 40 PRO CG C 27.316 0.076 1 422 570 40 PRO CD C 50.471 0.033 1 423 571 41 ARG H H 8.632 0.008 1 424 571 41 ARG HA H 2.133 0.014 1 425 571 41 ARG HB2 H 1.193 0.004 2 426 571 41 ARG HG2 H 0.846 0.016 2 427 571 41 ARG HG3 H 0.39 0.015 2 428 571 41 ARG HD2 H 2.663 0.001 2 429 571 41 ARG HD3 H 2.568 0.004 2 430 571 41 ARG C C 178.15 0 1 431 571 41 ARG CA C 59.058 0.054 1 432 571 41 ARG CB C 29.473 0.148 1 433 571 41 ARG CG C 27.88 0.194 1 434 571 41 ARG CD C 43.043 0.008 1 435 571 41 ARG N N 124.439 0.085 1 436 572 42 SER H H 8.169 0.003 1 437 572 42 SER HA H 4.015 0.002 1 438 572 42 SER HB2 H 3.893 0.012 2 439 572 42 SER HB3 H 3.783 0.005 2 440 572 42 SER C C 174.882 0 1 441 572 42 SER CA C 60.226 0.166 1 442 572 42 SER CB C 62.298 0.145 1 443 572 42 SER N N 112.294 0.088 1 444 573 43 PHE H H 8.413 0.004 1 445 573 43 PHE HA H 4.739 0.006 1 446 573 43 PHE HB2 H 2.921 0.011 2 447 573 43 PHE HB3 H 2.835 0.005 2 448 573 43 PHE HD1 H 7.092 0.001 3 449 573 43 PHE HE1 H 7.001 0 3 450 573 43 PHE HZ H 7.112 0 1 451 573 43 PHE C C 176.949 0 1 452 573 43 PHE CA C 58.114 0.078 1 453 573 43 PHE CB C 42.182 0.01 1 454 573 43 PHE CD1 C 131.928 0 3 455 573 43 PHE CE1 C 130.163 0 3 456 573 43 PHE CZ C 128.364 0 1 457 573 43 PHE N N 122.074 0.054 1 458 574 44 TRP H H 8.192 0.002 1 459 574 44 TRP HA H 4.366 0.007 1 460 574 44 TRP HB2 H 3.396 0.004 2 461 574 44 TRP HB3 H 3.207 0.021 2 462 574 44 TRP HD1 H 6.697 0.008 1 463 574 44 TRP HE1 H 9.595 0 1 464 574 44 TRP HE3 H 7.416 0 1 465 574 44 TRP HZ2 H 7.531 0 1 466 574 44 TRP HZ3 H 7.304 0 1 467 574 44 TRP HH2 H 7.246 0 1 468 574 44 TRP C C 177.696 0 1 469 574 44 TRP CA C 60.994 0.169 1 470 574 44 TRP CB C 29.454 0.137 1 471 574 44 TRP CD1 C 124.832 0 1 472 574 44 TRP CE3 C 120.914 0 1 473 574 44 TRP CZ2 C 114.97 0 1 474 574 44 TRP CZ3 C 122.345 0 1 475 574 44 TRP CH2 C 125.322 0 1 476 574 44 TRP N N 122.114 0.095 1 477 574 44 TRP NE1 N 125.595 0 1 478 575 45 MET H H 9.371 0.005 1 479 575 45 MET HA H 4.457 0.006 1 480 575 45 MET HB2 H 2.07 0 2 481 575 45 MET HG2 H 2.714 0.015 2 482 575 45 MET HG3 H 2.556 0.009 2 483 575 45 MET HE H 1.9 0.006 1 484 575 45 MET C C 179.34 0 1 485 575 45 MET CA C 57.608 0.233 1 486 575 45 MET CB C 30.211 0.14 1 487 575 45 MET CG C 32.661 0.424 1 488 575 45 MET CE C 17.114 0.03 1 489 575 45 MET N N 118.38 0.085 1 490 576 46 THR H H 7.724 0.002 1 491 576 46 THR HA H 3.786 0.007 1 492 576 46 THR HB H 3.752 0 1 493 576 46 THR HG2 H 1.142 0.013 1 494 576 46 THR C C 175.138 0 1 495 576 46 THR CA C 67.144 0.299 1 496 576 46 THR CB C 68.384 0.055 1 497 576 46 THR CG2 C 21.841 0.03 1 498 576 46 THR N N 119.456 0.055 1 499 577 47 LEU H H 7.595 0.002 1 500 577 47 LEU HA H 4.152 0.021 1 501 577 47 LEU HB2 H 2.17 0.003 2 502 577 47 LEU HB3 H 1.198 0.005 2 503 577 47 LEU HG H 1.919 0.004 1 504 577 47 LEU HD1 H 0.786 0.006 2 505 577 47 LEU HD2 H 0.857 0.005 2 506 577 47 LEU C C 178.64 0 1 507 577 47 LEU CA C 58.032 0.132 1 508 577 47 LEU CB C 40.476 0.097 1 509 577 47 LEU CG C 26.934 0.067 1 510 577 47 LEU CD1 C 26.946 0.151 2 511 577 47 LEU CD2 C 24.381 0.095 2 512 577 47 LEU N N 121.17 0.118 1 513 578 48 LEU H H 8.676 0.004 1 514 578 48 LEU HA H 3.799 0.006 1 515 578 48 LEU HB2 H 1.967 0.002 2 516 578 48 LEU HB3 H 1.339 0.008 2 517 578 48 LEU HG H 1.729 0.007 1 518 578 48 LEU HD1 H 0.833 0.007 2 519 578 48 LEU HD2 H 0.692 0.006 2 520 578 48 LEU C C 178.438 0 1 521 578 48 LEU CA C 58.194 0.079 1 522 578 48 LEU CB C 41.677 0.167 1 523 578 48 LEU CG C 27.204 0.529 1 524 578 48 LEU CD1 C 26.764 0.338 2 525 578 48 LEU CD2 C 24.342 0.091 2 526 578 48 LEU N N 117.282 0.067 1 527 579 49 THR H H 7.903 0.006 1 528 579 49 THR HA H 3.999 0.005 1 529 579 49 THR HB H 4.491 0.01 1 530 579 49 THR HG2 H 1.293 0.009 1 531 579 49 THR C C 178.555 0 1 532 579 49 THR CA C 66.85 0.159 1 533 579 49 THR CB C 68.462 0.066 1 534 579 49 THR CG2 C 21.918 0.086 1 535 579 49 THR N N 112.913 0.077 1 536 580 50 ASP H H 8.637 0.008 1 537 580 50 ASP HA H 4.499 0.014 1 538 580 50 ASP HB2 H 3.126 0.013 2 539 580 50 ASP HB3 H 2.53 0.008 2 540 580 50 ASP C C 177.516 0 1 541 580 50 ASP CA C 57.134 0.133 1 542 580 50 ASP CB C 40.603 0.08 1 543 580 50 ASP N N 126.088 0.057 1 544 581 51 ALA H H 7.598 0.001 1 545 581 51 ALA HA H 4.19 0.006 1 546 581 51 ALA HB H 1.517 0.009 1 547 581 51 ALA C C 179.506 0 1 548 581 51 ALA CA C 53.278 0.112 1 549 581 51 ALA CB C 17.842 0.108 1 550 581 51 ALA N N 118.025 0.077 1 551 582 52 LEU H H 7.638 0.008 1 552 582 52 LEU HA H 4.176 0.003 1 553 582 52 LEU HB2 H 2.086 0.001 2 554 582 52 LEU HB3 H 1.69 0.004 2 555 582 52 LEU HG H 1.886 0.004 1 556 582 52 LEU HD1 H 1.047 0.007 2 557 582 52 LEU HD2 H 0.957 0.003 2 558 582 52 LEU CA C 60.484 0.102 1 559 582 52 LEU CB C 39.249 0 1 560 582 52 LEU CG C 27.243 0.066 1 561 582 52 LEU CD1 C 25.565 0.103 2 562 582 52 LEU CD2 C 24.107 0.044 2 563 582 52 LEU N N 119.477 0.062 1 564 583 53 PRO HA H 4.406 0.006 1 565 583 53 PRO HB2 H 2.401 0.01 2 566 583 53 PRO HB3 H 1.85 0.007 2 567 583 53 PRO HG2 H 2.006 0.005 2 568 583 53 PRO HD2 H 3.928 0.003 2 569 583 53 PRO HD3 H 3.677 0.006 2 570 583 53 PRO C C 179.878 0 1 571 583 53 PRO CA C 65.813 0.087 1 572 583 53 PRO CB C 31.514 0.108 1 573 583 53 PRO CG C 28.634 0.047 1 574 583 53 PRO CD C 50.019 0.027 1 575 584 54 LEU H H 7.173 0.006 1 576 584 54 LEU HA H 4.083 0.012 1 577 584 54 LEU HB2 H 1.314 0.001 2 578 584 54 LEU HG H 1.839 0.012 1 579 584 54 LEU HD1 H 1.056 0.008 2 580 584 54 LEU HD2 H 0.85 0.004 2 581 584 54 LEU C C 178.719 0 1 582 584 54 LEU CA C 56.986 0.13 1 583 584 54 LEU CB C 42.514 0.135 1 584 584 54 LEU CG C 28.923 0 1 585 584 54 LEU CD1 C 26.019 0.103 2 586 584 54 LEU CD2 C 24.472 0.123 2 587 584 54 LEU N N 114.689 0.077 1 588 585 55 LEU H H 8.34 0.002 1 589 585 55 LEU HA H 4.206 0.023 1 590 585 55 LEU HB2 H 2.224 0.016 2 591 585 55 LEU HB3 H 1.531 0.022 2 592 585 55 LEU HG H 1.819 0.014 1 593 585 55 LEU HD1 H 0.719 0.008 2 594 585 55 LEU HD2 H 0.808 0.011 2 595 585 55 LEU C C 177.257 0 1 596 585 55 LEU CA C 57.103 0 1 597 585 55 LEU CB C 42.621 0.071 1 598 585 55 LEU CG C 27.095 0 1 599 585 55 LEU CD1 C 25.729 0.113 2 600 585 55 LEU CD2 C 24.245 0.128 2 601 585 55 LEU N N 121.227 0.095 1 602 586 56 GLU H H 7.419 0.004 1 603 586 56 GLU HA H 4.413 0.002 1 604 586 56 GLU HB2 H 2.256 0.004 2 605 586 56 GLU HB3 H 1.792 0 2 606 586 56 GLU HG2 H 2.321 0.015 2 607 586 56 GLU HG3 H 2.205 0.006 2 608 586 56 GLU C C 176.55 0 1 609 586 56 GLU CA C 55.71 0.066 1 610 586 56 GLU CB C 30.014 0.038 1 611 586 56 GLU CG C 36.102 0.067 1 612 586 56 GLU N N 115.679 0.085 1 613 587 57 GLN H H 7.371 0.009 1 614 587 57 GLN HA H 4.23 0.003 1 615 587 57 GLN HB2 H 2.389 0.007 2 616 587 57 GLN HB3 H 2.07 0.004 2 617 587 57 GLN HG2 H 2.574 0.006 2 618 587 57 GLN HG3 H 2.156 0.006 2 619 587 57 GLN HE21 H 7.009 0 2 620 587 57 GLN HE22 H 5.822 0 2 621 587 57 GLN CA C 55.537 0.046 1 622 587 57 GLN CB C 29.126 0.007 1 623 587 57 GLN CG C 33.67 0.022 1 624 587 57 GLN N N 118.836 0.076 1 625 587 57 GLN NE2 N 111.059 0.001 1 626 588 58 LYS HA H 3.962 0.002 1 627 588 58 LYS HB2 H 1.858 0.005 2 628 588 58 LYS HG2 H 1.528 0 2 629 588 58 LYS HG3 H 1.459 0 2 630 588 58 LYS HD2 H 1.698 0.004 2 631 588 58 LYS HE2 H 2.999 0.003 2 632 588 58 LYS C C 177.718 0 1 633 588 58 LYS CA C 59.093 0.073 1 634 588 58 LYS CB C 32.265 0.052 1 635 588 58 LYS CG C 25.179 0.088 1 636 588 58 LYS CD C 29.036 0.037 1 637 588 58 LYS CE C 42.025 0 1 638 589 59 GLN H H 7.764 0.002 1 639 589 59 GLN HA H 4.435 0.01 1 640 589 59 GLN HB2 H 1.951 0.001 2 641 589 59 GLN HG2 H 2.325 0.004 2 642 589 59 GLN HG3 H 2.325 0.004 2 643 589 59 GLN HE21 H 7.573 0 2 644 589 59 GLN HE22 H 6.913 0 2 645 589 59 GLN C C 174.674 0 1 646 589 59 GLN CA C 54.455 0.084 1 647 589 59 GLN CB C 29.655 0.093 1 648 589 59 GLN CG C 33.752 0.072 1 649 589 59 GLN N N 116.924 0.068 1 650 589 59 GLN NE2 N 111.998 0.001 1 651 590 60 VAL H H 8.3 0.01 1 652 590 60 VAL HA H 3.563 0.004 1 653 590 60 VAL HB H 1.918 0.008 1 654 590 60 VAL HG1 H 0.895 0.008 2 655 590 60 VAL HG2 H 0.849 0.005 2 656 590 60 VAL C C 175.363 0 1 657 590 60 VAL CA C 64.48 0.164 1 658 590 60 VAL CB C 31.623 0.144 1 659 590 60 VAL CG1 C 22.26 0.194 2 660 590 60 VAL CG2 C 22.137 0.045 2 661 590 60 VAL N N 121.962 0.1 1 662 591 61 ILE H H 8.698 0.011 1 663 591 61 ILE HA H 4.022 0.007 1 664 591 61 ILE HB H 1.617 0.017 1 665 591 61 ILE HG12 H 1.359 0.007 2 666 591 61 ILE HG13 H 1.173 0.006 2 667 591 61 ILE HG2 H 0.424 0.005 1 668 591 61 ILE HD1 H 0.607 0.006 1 669 591 61 ILE C C 176.643 0 1 670 591 61 ILE CA C 61.306 0.108 1 671 591 61 ILE CB C 38.227 0.071 1 672 591 61 ILE CG1 C 27.231 0.034 1 673 591 61 ILE CG2 C 18.02 0.065 1 674 591 61 ILE CD1 C 11.089 0.046 1 675 591 61 ILE N N 129.175 0.103 1 676 592 62 PHE H H 8.313 0.009 1 677 592 62 PHE HA H 4.869 0.007 1 678 592 62 PHE HB2 H 2.802 0.007 2 679 592 62 PHE HB3 H 2.659 0.009 2 680 592 62 PHE HD1 H 7.043 0.006 3 681 592 62 PHE HE1 H 7.16 0.014 3 682 592 62 PHE HZ H 7.349 0.015 1 683 592 62 PHE C C 175.521 0 1 684 592 62 PHE CA C 57.758 0.157 1 685 592 62 PHE CB C 39.705 0.058 1 686 592 62 PHE CD1 C 132.3 0.033 3 687 592 62 PHE CE1 C 130.041 0.116 3 688 592 62 PHE CZ C 132.062 0 1 689 592 62 PHE N N 118.975 0.087 1 690 593 63 SER H H 8.975 0.005 1 691 593 63 SER HA H 4.357 0.012 1 692 593 63 SER HB2 H 4.517 0.011 2 693 593 63 SER C C 176.403 0 1 694 593 63 SER CA C 57.161 0.16 1 695 593 63 SER CB C 65.746 0.167 1 696 593 63 SER N N 118.251 0.06 1 697 594 64 ALA H H 9.992 0.012 1 698 594 64 ALA HA H 3.736 0.01 1 699 594 64 ALA HB H 1.391 0.005 1 700 594 64 ALA C C 178.362 0 1 701 594 64 ALA CA C 56.968 0.1 1 702 594 64 ALA CB C 17.644 0.06 1 703 594 64 ALA N N 128.091 0.14 1 704 595 65 GLU H H 8.939 0.007 1 705 595 65 GLU HA H 4.171 0.006 1 706 595 65 GLU HB2 H 2.107 0 2 707 595 65 GLU HB3 H 1.973 0 2 708 595 65 GLU HG2 H 2.355 0 2 709 595 65 GLU C C 180.102 0 1 710 595 65 GLU CA C 60.44 0.108 1 711 595 65 GLU CB C 29.488 0.13 1 712 595 65 GLU CG C 36.838 0 1 713 595 65 GLU N N 117.169 0.168 1 714 596 66 GLN H H 7.833 0.004 1 715 596 66 GLN HA H 4.031 0.018 1 716 596 66 GLN HG2 H 2.562 0 2 717 596 66 GLN HG3 H 2.409 0.007 2 718 596 66 GLN HE21 H 7.818 0 2 719 596 66 GLN HE22 H 6.883 0 2 720 596 66 GLN C C 178.147 0 1 721 596 66 GLN CA C 58.655 0.136 1 722 596 66 GLN CB C 29.856 0.068 1 723 596 66 GLN CG C 34.936 0 1 724 596 66 GLN N N 117.683 0.114 1 725 596 66 GLN NE2 N 110.293 0.001 1 726 597 67 THR H H 8.594 0.005 1 727 597 67 THR HA H 3.539 0.006 1 728 597 67 THR HB H 4.239 0.006 1 729 597 67 THR HG2 H 1.19 0.008 1 730 597 67 THR C C 176.554 0 1 731 597 67 THR CA C 68.303 0.315 1 732 597 67 THR CB C 67.244 0.118 1 733 597 67 THR CG2 C 23.46 0.071 1 734 597 67 THR N N 117.661 0.051 1 735 598 68 TYR H H 8.5 0.011 1 736 598 68 TYR HA H 4.494 0.009 1 737 598 68 TYR HB2 H 3.089 0.01 2 738 598 68 TYR HD1 H 7.161 0.007 3 739 598 68 TYR HE1 H 6.731 0.005 3 740 598 68 TYR C C 179.354 0 1 741 598 68 TYR CA C 61.711 0.138 1 742 598 68 TYR CB C 37.781 0.138 1 743 598 68 TYR CD1 C 133.367 0.149 3 744 598 68 TYR CE1 C 118.038 0.093 3 745 598 68 TYR N N 121.761 0.198 1 746 599 69 GLU H H 7.656 0.005 1 747 599 69 GLU HA H 4.203 0.006 1 748 599 69 GLU HB2 H 2.261 0 2 749 599 69 GLU HB3 H 2.046 0.017 2 750 599 69 GLU HG2 H 2.305 0 2 751 599 69 GLU C C 179.403 0 1 752 599 69 GLU CA C 59.542 0.119 1 753 599 69 GLU CB C 29.647 0.064 1 754 599 69 GLU CG C 36.004 0 1 755 599 69 GLU N N 119.792 0.038 1 756 600 70 LEU H H 8.248 0.009 1 757 600 70 LEU HA H 3.707 0.003 1 758 600 70 LEU HB2 H 2.034 0.008 2 759 600 70 LEU HB3 H 0.997 0.007 2 760 600 70 LEU HG H 1.522 0.006 1 761 600 70 LEU HD1 H 0.39 0.006 2 762 600 70 LEU HD2 H -0.25 0.007 2 763 600 70 LEU C C 179.046 0 1 764 600 70 LEU CA C 58.694 0.179 1 765 600 70 LEU CB C 43.171 0.04 1 766 600 70 LEU CG C 26.308 0.158 1 767 600 70 LEU CD1 C 23.524 0.218 2 768 600 70 LEU CD2 C 24.538 0.155 2 769 600 70 LEU N N 121.71 0.052 1 770 601 71 MET H H 8.459 0.013 1 771 601 71 MET HA H 3.819 0.008 1 772 601 71 MET HB2 H 2.281 0 2 773 601 71 MET HB3 H 1.933 0 2 774 601 71 MET HG2 H 2.739 0.011 2 775 601 71 MET HG3 H 2.458 0.015 2 776 601 71 MET HE H 2.031 0.006 1 777 601 71 MET C C 178.55 0 1 778 601 71 MET CA C 59.828 0.315 1 779 601 71 MET CB C 33.306 0.306 1 780 601 71 MET CG C 33.397 0 1 781 601 71 MET CE C 17.214 0.098 1 782 601 71 MET N N 117.347 0.117 1 783 602 72 ARG H H 8.152 0.01 1 784 602 72 ARG HA H 4.056 0.009 1 785 602 72 ARG HB2 H 2.033 0.005 2 786 602 72 ARG HG2 H 1.79 0.005 2 787 602 72 ARG HG3 H 1.622 0.007 2 788 602 72 ARG HD2 H 3.193 0.019 2 789 602 72 ARG C C 179.419 0 1 790 602 72 ARG CA C 59.817 0.095 1 791 602 72 ARG CB C 29.794 0.069 1 792 602 72 ARG CG C 27.777 0.096 1 793 602 72 ARG CD C 44.31 0 1 794 602 72 ARG N N 121.044 0.049 1 795 603 73 CYS H H 8.072 0.009 1 796 603 73 CYS HA H 4.31 0.01 1 797 603 73 CYS HB2 H 3.102 0.007 2 798 603 73 CYS HB3 H 2.689 0.002 2 799 603 73 CYS C C 176.325 0 1 800 603 73 CYS CA C 64.395 0.265 1 801 603 73 CYS CB C 26.635 0.045 1 802 603 73 CYS N N 119.251 0.059 1 803 604 74 LEU H H 8.058 0.007 1 804 604 74 LEU HA H 4.068 0.007 1 805 604 74 LEU HB2 H 2.067 0.019 2 806 604 74 LEU HB3 H 1.344 0.008 2 807 604 74 LEU HG H 1.594 0.012 1 808 604 74 LEU HD1 H 0.899 0.009 2 809 604 74 LEU HD2 H 0.975 0.007 2 810 604 74 LEU C C 179.035 0 1 811 604 74 LEU CA C 58.157 0.25 1 812 604 74 LEU CB C 41.529 0.237 1 813 604 74 LEU CG C 27.174 0.003 1 814 604 74 LEU CD1 C 26.957 0.1 2 815 604 74 LEU CD2 C 24.097 0.07 2 816 604 74 LEU N N 119.537 0.082 1 817 605 75 GLU H H 8.423 0.006 1 818 605 75 GLU HA H 4.09 0.005 1 819 605 75 GLU HB2 H 2.083 0.011 2 820 605 75 GLU HG2 H 2.323 0.005 2 821 605 75 GLU C C 179.143 0 1 822 605 75 GLU CA C 58.827 0.116 1 823 605 75 GLU CB C 29.083 0.019 1 824 605 75 GLU CG C 36.074 0.019 1 825 605 75 GLU N N 119.902 0.039 1 826 606 76 ASP H H 8.309 0.016 1 827 606 76 ASP HA H 4.366 0.005 1 828 606 76 ASP HB2 H 3.04 0.008 2 829 606 76 ASP HB3 H 2.975 0 2 830 606 76 ASP C C 178.71 0 1 831 606 76 ASP CA C 57.449 0.081 1 832 606 76 ASP CB C 41.635 0.035 1 833 606 76 ASP N N 121.228 0.112 1 834 607 77 LEU H H 7.963 0.007 1 835 607 77 LEU HA H 4.08 0.004 1 836 607 77 LEU HB2 H 2.037 0.011 2 837 607 77 LEU HB3 H 1.871 0.008 2 838 607 77 LEU HG H 1.949 0.013 1 839 607 77 LEU HD1 H 0.951 0.006 2 840 607 77 LEU HD2 H 0.904 0.007 2 841 607 77 LEU C C 178.796 0 1 842 607 77 LEU CA C 57.307 0.07 1 843 607 77 LEU CB C 43.232 0.079 1 844 607 77 LEU CG C 26.636 0.026 1 845 607 77 LEU CD1 C 25.299 0.05 2 846 607 77 LEU CD2 C 24.755 0.163 2 847 607 77 LEU N N 117.942 0.062 1 848 608 78 THR H H 7.929 0.006 1 849 608 78 THR HA H 4.202 0.006 1 850 608 78 THR HB H 4.37 0.008 1 851 608 78 THR HG2 H 1.243 0.007 1 852 608 78 THR C C 175.903 0 1 853 608 78 THR CA C 63.08 0.091 1 854 608 78 THR CB C 69.599 0.108 1 855 608 78 THR CG2 C 22.286 0.081 1 856 608 78 THR N N 106.717 0.142 1 857 609 79 SER H H 8.009 0.002 1 858 609 79 SER HA H 4.449 0.004 1 859 609 79 SER HB2 H 3.998 0.01 2 860 609 79 SER C C 174.665 0 1 861 609 79 SER CA C 59.548 0.207 1 862 609 79 SER CB C 63.976 0.305 1 863 609 79 SER N N 117.733 0.081 1 864 610 80 ARG H H 8.033 0.002 1 865 610 80 ARG HA H 4.289 0.013 1 866 610 80 ARG HB2 H 1.843 0.014 2 867 610 80 ARG HG2 H 1.606 0.001 2 868 610 80 ARG HD2 H 3.16 0.004 2 869 610 80 ARG C C 176.022 0 1 870 610 80 ARG CA C 56.381 0.035 1 871 610 80 ARG CB C 29.696 0.161 1 872 610 80 ARG CG C 27.343 0.087 1 873 610 80 ARG CD C 43.407 0.048 1 874 610 80 ARG N N 121.469 0.074 1 875 611 81 ARG H H 8.178 0.005 1 876 611 81 ARG HA H 4.333 0.005 1 877 611 81 ARG HB2 H 1.83 0 2 878 611 81 ARG HB3 H 1.756 0.001 2 879 611 81 ARG HG2 H 1.581 0.014 2 880 611 81 ARG HD2 H 3.17 0 2 881 611 81 ARG C C 176.451 0 1 882 611 81 ARG CA C 56.377 0.084 1 883 611 81 ARG CB C 31.087 0.25 1 884 611 81 ARG CG C 27.22 0.025 1 885 611 81 ARG CD C 43.374 0.078 1 886 611 81 ARG N N 121.255 0.059 1 887 612 82 SER H H 8.39 0.006 1 888 612 82 SER HA H 4.459 0.006 1 889 612 82 SER HB2 H 3.812 0.003 2 890 612 82 SER C C 174.609 0 1 891 612 82 SER CA C 58.176 0.164 1 892 612 82 SER CB C 63.772 0.206 1 893 612 82 SER N N 116.984 0.076 1 894 613 83 VAL H H 8.194 0.003 1 895 613 83 VAL HA H 4.116 0.005 1 896 613 83 VAL HB H 2.008 0.01 1 897 613 83 VAL HG1 H 0.807 0.011 2 898 613 83 VAL HG2 H 0.793 0.003 2 899 613 83 VAL C C 175.955 0 1 900 613 83 VAL CA C 62.222 0.158 1 901 613 83 VAL CB C 32.878 0.128 1 902 613 83 VAL CG1 C 21.179 0.296 2 903 613 83 VAL CG2 C 20.265 0.381 2 904 613 83 VAL N N 121.566 0.079 1 905 614 84 HIS H H 8.388 0.007 1 906 614 84 HIS HA H 4.591 0.006 1 907 614 84 HIS HB2 H 3.149 0.007 2 908 614 84 HIS HB3 H 3.043 0.005 2 909 614 84 HIS HD2 H 7.01 0.009 1 910 614 84 HIS HE1 H 7.797 0 1 911 614 84 HIS C C 176.059 0 1 912 614 84 HIS CA C 56.78 0.09 1 913 614 84 HIS CB C 30.887 0.088 1 914 614 84 HIS CD2 C 120.22 0 1 915 614 84 HIS CE1 C 138.584 0 1 916 614 84 HIS N N 122.932 0.081 1 917 615 85 GLY H H 8.351 0.008 1 918 615 85 GLY HA2 H 3.988 0 2 919 615 85 GLY HA3 H 3.848 0.002 2 920 615 85 GLY C C 174.276 0 1 921 615 85 GLY CA C 45.362 0.063 1 922 615 85 GLY N N 110.856 0.056 1 923 616 86 GLU H H 8.316 0.006 1 924 616 86 GLU HA H 4.343 0.006 1 925 616 86 GLU HB2 H 2.087 0.006 2 926 616 86 GLU HB3 H 1.94 0.002 2 927 616 86 GLU HG2 H 2.241 0.002 2 928 616 86 GLU C C 176.681 0 1 929 616 86 GLU CA C 56.716 0.098 1 930 616 86 GLU CB C 30.238 0.075 1 931 616 86 GLU CG C 37.126 0 1 932 616 86 GLU N N 120.51 0.101 1 933 617 87 SER H H 8.379 0.003 1 934 617 87 SER HA H 4.476 0.005 1 935 617 87 SER HB2 H 3.898 0.002 2 936 617 87 SER HB3 H 3.854 0.008 2 937 617 87 SER C C 174.418 0 1 938 617 87 SER CA C 58.426 0.092 1 939 617 87 SER CB C 63.938 0.18 1 940 617 87 SER N N 115.974 0.06 1 941 618 88 ASP H H 8.416 0.002 1 942 618 88 ASP HA H 4.642 0.006 1 943 618 88 ASP HB2 H 2.728 0.006 2 944 618 88 ASP HB3 H 2.681 0.001 2 945 618 88 ASP C C 176.672 0 1 946 618 88 ASP CA C 54.762 0.077 1 947 618 88 ASP CB C 41.161 0.107 1 948 618 88 ASP N N 122.466 0.073 1 949 619 89 THR H H 8.04 0.001 1 950 619 89 THR HA H 4.273 0.008 1 951 619 89 THR HB H 4.263 0.004 1 952 619 89 THR HG2 H 1.188 0.006 1 953 619 89 THR C C 174.899 0 1 954 619 89 THR CA C 62.341 0.155 1 955 619 89 THR CB C 69.599 0.114 1 956 619 89 THR CG2 C 21.763 0.062 1 957 619 89 THR N N 112.995 0.091 1 958 620 90 GLU H H 8.238 0.002 1 959 620 90 GLU HA H 4.26 0.004 1 960 620 90 GLU HB2 H 2.032 0.005 2 961 620 90 GLU HB3 H 1.94 0.051 2 962 620 90 GLU HG2 H 2.244 0.005 2 963 620 90 GLU HG3 H 2.192 0.006 2 964 620 90 GLU C C 176.134 0 1 965 620 90 GLU CA C 56.715 0.083 1 966 620 90 GLU CB C 30.33 0.1 1 967 620 90 GLU CG C 37.252 0 1 968 620 90 GLU N N 122.493 0.098 1 969 621 91 GLN H H 8.201 0.001 1 970 621 91 GLN HA H 4.281 0.004 1 971 621 91 GLN HB2 H 2.061 0.009 2 972 621 91 GLN HB3 H 1.936 0.007 2 973 621 91 GLN HG2 H 2.313 0.002 2 974 621 91 GLN HG3 H 2.313 0.002 2 975 621 91 GLN HE21 H 7.515 0 2 976 621 91 GLN HE22 H 6.804 0 2 977 621 91 GLN C C 175.683 0 1 978 621 91 GLN CA C 55.59 0.126 1 979 621 91 GLN CB C 29.52 0.117 1 980 621 91 GLN CG C 33.695 0.102 1 981 621 91 GLN N N 120.828 0.054 1 982 621 91 GLN NE2 N 112.584 0.001 1 983 622 92 LEU H H 8.295 0.002 1 984 622 92 LEU HA H 4.326 0.005 1 985 622 92 LEU HB2 H 1.572 0.011 2 986 622 92 LEU HG H 1.574 0.005 1 987 622 92 LEU HD1 H 0.855 0.006 2 988 622 92 LEU HD2 H 0.787 0.004 2 989 622 92 LEU C C 177.158 0 1 990 622 92 LEU CA C 55.079 0.235 1 991 622 92 LEU CB C 42.539 0.066 1 992 622 92 LEU CG C 27.085 0.105 1 993 622 92 LEU CD1 C 25.301 0.174 2 994 622 92 LEU CD2 C 23.72 0.076 2 995 622 92 LEU N N 123.822 0.067 1 996 623 93 GLN H H 8.543 0.001 1 997 623 93 GLN HA H 4.359 0.005 1 998 623 93 GLN HB2 H 2.133 0.01 2 999 623 93 GLN HB3 H 1.956 0.004 2 1000 623 93 GLN HG2 H 2.346 0.002 2 1001 623 93 GLN HG3 H 2.346 0.002 2 1002 623 93 GLN HE21 H 7.594 0 2 1003 623 93 GLN HE22 H 6.795 0 2 1004 623 93 GLN C C 175.962 0 1 1005 623 93 GLN CA C 55.38 0.109 1 1006 623 93 GLN CB C 29.734 0.177 1 1007 623 93 GLN CG C 33.726 0.177 1 1008 623 93 GLN N N 121.484 0.071 1 1009 623 93 GLN NE2 N 112.753 0.001 1 1010 624 94 ASP H H 8.444 0.001 1 1011 624 94 ASP HA H 4.482 0.005 1 1012 624 94 ASP HB2 H 2.671 0.002 2 1013 624 94 ASP HB3 H 2.563 0.002 2 1014 624 94 ASP C C 176.464 0 1 1015 624 94 ASP CA C 55.345 0.054 1 1016 624 94 ASP CB C 41.165 0.104 1 1017 624 94 ASP N N 122.177 0.066 1 1018 625 95 ASP H H 8.311 0.001 1 1019 625 95 ASP HA H 4.528 0.004 1 1020 625 95 ASP HB2 H 2.663 0.004 2 1021 625 95 ASP HB3 H 2.587 0.008 2 1022 625 95 ASP C C 176.247 0 1 1023 625 95 ASP CA C 54.778 0.102 1 1024 625 95 ASP CB C 41.237 0.09 1 1025 625 95 ASP N N 119.453 0.072 1 1026 626 96 ASP H H 8.215 0.001 1 1027 626 96 ASP HA H 4.551 0.012 1 1028 626 96 ASP HB2 H 2.679 0.006 2 1029 626 96 ASP C C 176.415 0 1 1030 626 96 ASP CA C 55.103 0.119 1 1031 626 96 ASP CB C 41.349 0.094 1 1032 626 96 ASP N N 120.001 0.095 1 1033 627 97 ILE H H 7.863 0.005 1 1034 627 97 ILE HA H 4.063 0.007 1 1035 627 97 ILE HB H 1.886 0.01 1 1036 627 97 ILE HG12 H 1.473 0.008 2 1037 627 97 ILE HG13 H 1.11 0.008 2 1038 627 97 ILE HG2 H 0.819 0.008 1 1039 627 97 ILE HD1 H 0.806 0.006 1 1040 627 97 ILE C C 175.809 0 1 1041 627 97 ILE CA C 60.962 0.129 1 1042 627 97 ILE CB C 38.25 0.153 1 1043 627 97 ILE CG1 C 27.574 0.095 1 1044 627 97 ILE CG2 C 18.072 0.129 1 1045 627 97 ILE CD1 C 13.301 0.075 1 1046 627 97 ILE N N 120.336 0.108 1 1047 628 98 GLU H H 8.169 0.003 1 1048 628 98 GLU HA H 4.378 0.008 1 1049 628 98 GLU HB2 H 2.131 0.016 2 1050 628 98 GLU HB3 H 2.002 0.006 2 1051 628 98 GLU HG2 H 2.361 0.007 2 1052 628 98 GLU HG3 H 2.309 0.004 2 1053 628 98 GLU C C 177.512 0 1 1054 628 98 GLU CA C 56.935 0.083 1 1055 628 98 GLU CB C 30.147 0.053 1 1056 628 98 GLU CG C 36.708 0.131 1 1057 628 98 GLU N N 125.933 0.06 1 1058 629 99 THR H H 8.467 0.006 1 1059 629 99 THR HA H 3.891 0.006 1 1060 629 99 THR HB H 4.23 0.007 1 1061 629 99 THR HG2 H 1.29 0.008 1 1062 629 99 THR C C 176.401 0 1 1063 629 99 THR CA C 66.281 0.143 1 1064 629 99 THR CB C 68.859 0.197 1 1065 629 99 THR CG2 C 22.106 0.078 1 1066 629 99 THR N N 119.86 0.089 1 1067 630 100 THR H H 8.38 0.008 1 1068 630 100 THR HA H 4.059 0.006 1 1069 630 100 THR HB H 4.236 0.006 1 1070 630 100 THR HG2 H 1.299 0.006 1 1071 630 100 THR C C 176.966 0 1 1072 630 100 THR CA C 65.776 0.228 1 1073 630 100 THR CB C 68.448 0.087 1 1074 630 100 THR CG2 C 22.234 0.029 1 1075 630 100 THR N N 115.385 0.085 1 1076 631 101 LYS H H 7.509 0.005 1 1077 631 101 LYS HA H 4.149 0.015 1 1078 631 101 LYS HB2 H 1.968 0.004 2 1079 631 101 LYS HB3 H 1.859 0.005 2 1080 631 101 LYS HG2 H 1.515 0.005 2 1081 631 101 LYS HG3 H 1.415 0.004 2 1082 631 101 LYS HD2 H 1.701 0 2 1083 631 101 LYS HD3 H 1.67 0.002 2 1084 631 101 LYS HE2 H 2.947 0.004 2 1085 631 101 LYS C C 178.495 0 1 1086 631 101 LYS CA C 59.11 0.075 1 1087 631 101 LYS CB C 32.461 0.078 1 1088 631 101 LYS CG C 25.453 0.099 1 1089 631 101 LYS CD C 29.227 0.189 1 1090 631 101 LYS CE C 41.784 0.07 1 1091 631 101 LYS N N 122.334 0.112 1 1092 632 102 VAL H H 7.84 0.003 1 1093 632 102 VAL HA H 3.482 0.01 1 1094 632 102 VAL HB H 2.232 0.009 1 1095 632 102 VAL HG1 H 0.981 0.011 2 1096 632 102 VAL HG2 H 0.941 0.008 2 1097 632 102 VAL C C 177.709 0 1 1098 632 102 VAL CA C 67.394 0.169 1 1099 632 102 VAL CB C 31.829 0.087 1 1100 632 102 VAL CG1 C 23.443 0.111 2 1101 632 102 VAL CG2 C 21.586 0.1 2 1102 632 102 VAL N N 119.247 0.073 1 1103 633 103 GLU H H 8.224 0.004 1 1104 633 103 GLU HA H 4.078 0.006 1 1105 633 103 GLU HB2 H 2.073 0.009 2 1106 633 103 GLU HG2 H 2.363 0 2 1107 633 103 GLU HG3 H 2.318 0 2 1108 633 103 GLU C C 179.029 0 1 1109 633 103 GLU CA C 59.486 0.152 1 1110 633 103 GLU CB C 29.059 0.219 1 1111 633 103 GLU CG C 35.934 0 1 1112 633 103 GLU N N 118.767 0.067 1 1113 634 104 MET H H 7.836 0.003 1 1114 634 104 MET HA H 4.186 0.005 1 1115 634 104 MET HB2 H 2.249 0.004 2 1116 634 104 MET HG2 H 2.759 0.006 2 1117 634 104 MET HG3 H 2.589 0.004 2 1118 634 104 MET HE H 2.096 0.005 1 1119 634 104 MET C C 179.525 0 1 1120 634 104 MET CA C 58.939 0.138 1 1121 634 104 MET CB C 32.268 0.204 1 1122 634 104 MET CG C 31.949 0.003 1 1123 634 104 MET CE C 17.136 0.064 1 1124 634 104 MET N N 118.797 0.075 1 1125 635 105 LEU H H 8.177 0.002 1 1126 635 105 LEU HA H 3.945 0.005 1 1127 635 105 LEU HB2 H 2.071 0.008 2 1128 635 105 LEU HB3 H 1.325 0.013 2 1129 635 105 LEU HG H 1.728 0.005 1 1130 635 105 LEU HD1 H 0.837 0.006 2 1131 635 105 LEU HD2 H 0.809 0.006 2 1132 635 105 LEU C C 178.377 0 1 1133 635 105 LEU CA C 58.239 0.063 1 1134 635 105 LEU CB C 42.607 0.043 1 1135 635 105 LEU CG C 27.962 0.103 1 1136 635 105 LEU CD1 C 26.206 0.182 2 1137 635 105 LEU CD2 C 24.44 0.153 2 1138 635 105 LEU N N 122.215 0.098 1 1139 636 106 ARG H H 8.744 0.006 1 1140 636 106 ARG HA H 3.727 0.006 1 1141 636 106 ARG HB2 H 1.899 0.007 2 1142 636 106 ARG HB3 H 1.84 0.007 2 1143 636 106 ARG HG2 H 1.535 0.019 2 1144 636 106 ARG HD2 H 3.115 0.006 2 1145 636 106 ARG C C 179.692 0 1 1146 636 106 ARG CA C 61.015 0.072 1 1147 636 106 ARG CB C 30.155 0.065 1 1148 636 106 ARG CG C 28.794 0.028 1 1149 636 106 ARG CD C 43.471 0.047 1 1150 636 106 ARG N N 119.246 0.084 1 1151 637 107 LEU H H 7.952 0.017 1 1152 637 107 LEU HA H 4.145 0.004 1 1153 637 107 LEU HB2 H 1.836 0.007 2 1154 637 107 LEU HB3 H 1.642 0.002 2 1155 637 107 LEU HG H 1.732 0.011 1 1156 637 107 LEU HD1 H 0.931 0.008 2 1157 637 107 LEU HD2 H 0.889 0.005 2 1158 637 107 LEU C C 179.436 0 1 1159 637 107 LEU CA C 58.102 0.173 1 1160 637 107 LEU CB C 41.983 0.075 1 1161 637 107 LEU CG C 27.095 0.052 1 1162 637 107 LEU CD1 C 24.83 0.19 2 1163 637 107 LEU CD2 C 23.839 1.141 2 1164 637 107 LEU N N 119.147 0.047 1 1165 638 108 SER H H 8.049 0.006 1 1166 638 108 SER HA H 4.169 0.007 1 1167 638 108 SER HB2 H 3.901 0.004 2 1168 638 108 SER HB3 H 3.791 0.006 2 1169 638 108 SER C C 178.416 0 1 1170 638 108 SER CA C 62.754 0.222 1 1171 638 108 SER CB C 63.171 0.037 1 1172 638 108 SER N N 116.075 0.115 1 1173 639 109 LEU H H 8.808 0.004 1 1174 639 109 LEU HA H 3.874 0.003 1 1175 639 109 LEU HB2 H 1.999 0 2 1176 639 109 LEU HB3 H 1.171 0.023 2 1177 639 109 LEU HG H 1.784 0.006 1 1178 639 109 LEU HD1 H 0.789 0.005 2 1179 639 109 LEU HD2 H 0.68 0.009 2 1180 639 109 LEU C C 177.806 0 1 1181 639 109 LEU CA C 58.613 0.033 1 1182 639 109 LEU CB C 41.413 0.127 1 1183 639 109 LEU CG C 27.146 0 1 1184 639 109 LEU CD1 C 26.29 0.156 2 1185 639 109 LEU CD2 C 26.276 0.219 2 1186 639 109 LEU N N 121.912 0.073 1 1187 640 110 ALA H H 8.007 0.043 1 1188 640 110 ALA HA H 3.965 0.006 1 1189 640 110 ALA HB H 1.521 0.009 1 1190 640 110 ALA C C 181.315 0 1 1191 640 110 ALA CA C 55.502 0.055 1 1192 640 110 ALA CB C 18.026 0.074 1 1193 640 110 ALA N N 121.446 0.137 1 1194 641 111 ARG H H 8.292 0.014 1 1195 641 111 ARG HA H 4.092 0.008 1 1196 641 111 ARG HB2 H 1.994 0 2 1197 641 111 ARG HG2 H 1.887 0 2 1198 641 111 ARG HG3 H 1.579 0.006 2 1199 641 111 ARG HD2 H 3.23 0 2 1200 641 111 ARG C C 179.383 0 1 1201 641 111 ARG CA C 59.583 0.33 1 1202 641 111 ARG CB C 30.405 0.08 1 1203 641 111 ARG CG C 28.161 0.047 1 1204 641 111 ARG N N 118.79 0.21 1 1205 642 112 ASN H H 8.176 0.01 1 1206 642 112 ASN HA H 4.415 0.003 1 1207 642 112 ASN HB2 H 2.905 0.007 2 1208 642 112 ASN HB3 H 2.656 0.001 2 1209 642 112 ASN HD21 H 7.445 0 2 1210 642 112 ASN HD22 H 7.331 0 2 1211 642 112 ASN C C 176.673 0 1 1212 642 112 ASN CA C 58.248 0.085 1 1213 642 112 ASN CB C 41.45 0.062 1 1214 642 112 ASN N N 118.563 0.066 1 1215 642 112 ASN ND2 N 118.852 0.011 1 1216 643 113 LEU H H 8.599 0.019 1 1217 643 113 LEU HA H 3.868 0.006 1 1218 643 113 LEU HB2 H 1.916 0.007 2 1219 643 113 LEU HB3 H 1.496 0 2 1220 643 113 LEU HG H 1.535 0.014 1 1221 643 113 LEU HD1 H 0.759 0.006 2 1222 643 113 LEU HD2 H 0.599 0.005 2 1223 643 113 LEU C C 177.51 0 1 1224 643 113 LEU CA C 58.365 0.143 1 1225 643 113 LEU CB C 41.856 0.083 1 1226 643 113 LEU CG C 26.788 0.021 1 1227 643 113 LEU CD1 C 25.697 0.105 2 1228 643 113 LEU CD2 C 23.325 0.102 2 1229 643 113 LEU N N 119.336 0.153 1 1230 644 114 ALA H H 7.574 0.051 1 1231 644 114 ALA HA H 4.072 0.004 1 1232 644 114 ALA HB H 1.498 0.003 1 1233 644 114 ALA C C 180.196 0 1 1234 644 114 ALA CA C 55.059 0.161 1 1235 644 114 ALA CB C 18.075 0.077 1 1236 644 114 ALA N N 117.445 0.168 1 1237 645 115 ARG H H 7.553 0.034 1 1238 645 115 ARG HA H 4.239 0 1 1239 645 115 ARG HB2 H 1.983 0 2 1240 645 115 ARG HG2 H 1.906 0.004 2 1241 645 115 ARG HD2 H 3.265 0 2 1242 645 115 ARG C C 178.158 0 1 1243 645 115 ARG CA C 58.302 0.132 1 1244 645 115 ARG CB C 30.52 0.054 1 1245 645 115 ARG CG C 28.292 0.144 1 1246 645 115 ARG CD C 43.814 0 1 1247 645 115 ARG N N 114.452 0.102 1 1248 646 116 ALA H H 8.681 0.019 1 1249 646 116 ALA HA H 4.197 0.004 1 1250 646 116 ALA HB H 1.499 0.005 1 1251 646 116 ALA C C 179.128 0 1 1252 646 116 ALA CA C 54.658 0.077 1 1253 646 116 ALA CB C 18.101 0.091 1 1254 646 116 ALA N N 124.342 0.039 1 1255 647 117 ILE H H 8.109 0.019 1 1256 647 117 ILE HA H 3.937 0.007 1 1257 647 117 ILE HB H 1.944 0.017 1 1258 647 117 ILE HG12 H 1.656 0.004 2 1259 647 117 ILE HG13 H 1.263 0.009 2 1260 647 117 ILE HG2 H 0.928 0.003 1 1261 647 117 ILE HD1 H 0.861 0.005 1 1262 647 117 ILE C C 178.02 0 1 1263 647 117 ILE CA C 64.01 0.005 1 1264 647 117 ILE CB C 38.575 0.054 1 1265 647 117 ILE CG1 C 28.571 0.031 1 1266 647 117 ILE CG2 C 17.378 0.082 1 1267 647 117 ILE CD1 C 13.621 0.071 1 1268 647 117 ILE N N 117.294 0.2 1 1269 648 118 ILE H H 7.526 0.035 1 1270 648 118 ILE HA H 3.986 0.015 1 1271 648 118 ILE HB H 1.922 0.002 1 1272 648 118 ILE HG12 H 1.686 0.01 2 1273 648 118 ILE HG13 H 1.238 0.012 2 1274 648 118 ILE HG2 H 0.937 0.006 1 1275 648 118 ILE HD1 H 0.889 0.013 1 1276 648 118 ILE C C 177.433 0 1 1277 648 118 ILE CA C 63.008 0.148 1 1278 648 118 ILE CB C 38.252 0.046 1 1279 648 118 ILE CG1 C 28.556 0.051 1 1280 648 118 ILE CG2 C 17.453 0.044 1 1281 648 118 ILE CD1 C 13.028 0.167 1 1282 648 118 ILE N N 121.009 0.064 1 1283 649 119 ARG H H 8.126 0.007 1 1284 649 119 ARG HA H 4.256 0.002 1 1285 649 119 ARG HB2 H 1.934 0.012 2 1286 649 119 ARG HG2 H 1.685 0.01 2 1287 649 119 ARG HD2 H 3.22 0 2 1288 649 119 ARG C C 177.482 0 1 1289 649 119 ARG CA C 57.446 0.114 1 1290 649 119 ARG CB C 30.414 0.047 1 1291 649 119 ARG CG C 27.452 0.206 1 1292 649 119 ARG CD C 43.503 0 1 1293 649 119 ARG N N 122.891 0.127 1 1294 650 120 GLU H H 8.517 0.009 1 1295 650 120 GLU HA H 4.197 0.004 1 1296 650 120 GLU HB2 H 2.144 0.005 2 1297 650 120 GLU HB3 H 1.997 0.006 2 1298 650 120 GLU HG2 H 2.471 0.011 2 1299 650 120 GLU HG3 H 2.338 0.013 2 1300 650 120 GLU C C 177.518 0 1 1301 650 120 GLU CA C 57.674 0.126 1 1302 650 120 GLU CB C 30.049 0.126 1 1303 650 120 GLU CG C 36.961 0.212 1 1304 650 120 GLU N N 120.38 0.084 1 1305 651 121 GLY H H 8.173 0.015 1 1306 651 121 GLY HA2 H 4.085 0.01 2 1307 651 121 GLY HA3 H 3.983 0 2 1308 651 121 GLY C C 174.319 0 1 1309 651 121 GLY CA C 45.55 0.02 1 1310 651 121 GLY N N 108.675 0.05 1 1311 652 122 SER H H 7.999 0.002 1 1312 652 122 SER HA H 4.515 0.005 1 1313 652 122 SER HB2 H 3.923 0.001 2 1314 652 122 SER C C 174.686 0 1 1315 652 122 SER CA C 58.372 0.117 1 1316 652 122 SER CB C 63.948 0.186 1 1317 652 122 SER N N 115.273 0.062 1 1318 653 123 LEU H H 8.33 0.001 1 1319 653 123 LEU HA H 4.387 0.003 1 1320 653 123 LEU HB2 H 1.687 0.026 2 1321 653 123 LEU HB3 H 1.643 0 2 1322 653 123 LEU HG H 1.684 0.011 1 1323 653 123 LEU HD1 H 0.947 0.006 2 1324 653 123 LEU HD2 H 0.882 0.002 2 1325 653 123 LEU C C 177.638 0 1 1326 653 123 LEU CA C 55.399 0.039 1 1327 653 123 LEU CB C 42.365 0.051 1 1328 653 123 LEU CG C 27.096 0.127 1 1329 653 123 LEU CD1 C 25.107 0.211 2 1330 653 123 LEU CD2 C 23.493 0.104 2 1331 653 123 LEU N N 123.815 0.041 1 1332 654 124 GLU H H 8.377 0.008 1 1333 654 124 GLU HA H 4.288 0.006 1 1334 654 124 GLU HB2 H 2.073 0.003 2 1335 654 124 GLU HB3 H 1.968 0.006 2 1336 654 124 GLU HG2 H 2.278 0.004 2 1337 654 124 GLU C C 176.999 0 1 1338 654 124 GLU CA C 56.994 0.122 1 1339 654 124 GLU CB C 30.11 0.077 1 1340 654 124 GLU CG C 36.439 0.069 1 1341 654 124 GLU N N 121.421 0.029 1 1342 655 125 GLY H H 8.418 0.001 1 1343 655 125 GLY HA2 H 3.997 0.004 2 1344 655 125 GLY C C 173.481 0 1 1345 655 125 GLY CA C 45.421 0.064 1 1346 655 125 GLY N N 110.743 0.044 1 1347 656 126 SER H H 7.862 0.002 1 1348 656 126 SER HA H 4.305 0.004 1 1349 656 126 SER HB2 H 3.865 0.005 2 1350 656 126 SER CA C 59.98 0.034 1 1351 656 126 SER CB C 65.002 0.017 1 1352 656 126 SER N N 121.307 0.104 1 stop_ save_