data_34026 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of human FNIII domain 2 of NCAM ; _BMRB_accession_number 34026 _BMRB_flat_file_name bmr34026.str _Entry_type original _Submission_date 2016-07-22 _Accession_date 2016-07-22 _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 Slapsak U. . . 2 Salzano G. . . 3 Amin L. . . 4 Abskharon R. N.N. . 5 Ilc G. . . 6 Zupancic B. . . 7 Biljan I. . . 8 Plavec J. . . 9 Giachin G. . . 10 Legname G. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 580 "13C chemical shifts" 331 "15N chemical shifts" 101 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-02-20 update BMRB 'update entry citation' 2016-09-09 original author 'original release' stop_ _Original_release_date 2016-09-09 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The N Terminus of the Prion Protein Mediates Functional Interactions with the Neuronal Cell Adhesion Molecule (NCAM) Fibronectin Domain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27535221 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Slapsak U. . . 2 Salzano G. . . 3 Amin L. . . 4 Abskharon R. N.N. . 5 Ilc G. . . 6 Zupancic B. . . 7 Biljan I. . . 8 Plavec J. . . 9 Giachin G. . . 10 Legname G. . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 291 _Journal_issue 42 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 21857 _Page_last 21868 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Neural cell adhesion molecule 1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 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 'Neural cell adhesion molecule 1' _Molecular_mass 11858.316 _Mol_thiol_state . _Details ; Details about the sequence Residue at position 595 is methionine and was added for the beginning of translation Residues 692-697 on C-terminal represents six histidine residues which were used as His-tag for protein purification ; ############################## # Polymer residue sequence # ############################## _Residue_count 103 _Mol_residue_sequence ; MQPVREPSAPKLEGQMGEDG NSIKVNLIKQDDGGSPIRHY LVRYRALSSEWKPEIRLPSG SDHVMLKSLDWNAEYEVYVV AENQQGKSKAAHFVFRTHHH HHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 595 MET 2 596 GLN 3 597 PRO 4 598 VAL 5 599 ARG 6 600 GLU 7 601 PRO 8 602 SER 9 603 ALA 10 604 PRO 11 605 LYS 12 606 LEU 13 607 GLU 14 608 GLY 15 609 GLN 16 610 MET 17 611 GLY 18 612 GLU 19 613 ASP 20 614 GLY 21 615 ASN 22 616 SER 23 617 ILE 24 618 LYS 25 619 VAL 26 620 ASN 27 621 LEU 28 622 ILE 29 623 LYS 30 624 GLN 31 625 ASP 32 626 ASP 33 627 GLY 34 628 GLY 35 629 SER 36 630 PRO 37 631 ILE 38 632 ARG 39 633 HIS 40 634 TYR 41 635 LEU 42 636 VAL 43 637 ARG 44 638 TYR 45 639 ARG 46 640 ALA 47 641 LEU 48 642 SER 49 643 SER 50 644 GLU 51 645 TRP 52 646 LYS 53 647 PRO 54 648 GLU 55 649 ILE 56 650 ARG 57 651 LEU 58 652 PRO 59 653 SER 60 654 GLY 61 655 SER 62 656 ASP 63 657 HIS 64 658 VAL 65 659 MET 66 660 LEU 67 661 LYS 68 662 SER 69 663 LEU 70 664 ASP 71 665 TRP 72 666 ASN 73 667 ALA 74 668 GLU 75 669 TYR 76 670 GLU 77 671 VAL 78 672 TYR 79 673 VAL 80 674 VAL 81 675 ALA 82 676 GLU 83 677 ASN 84 678 GLN 85 679 GLN 86 680 GLY 87 681 LYS 88 682 SER 89 683 LYS 90 684 ALA 91 685 ALA 92 686 HIS 93 687 PHE 94 688 VAL 95 689 PHE 96 690 ARG 97 691 THR 98 692 HIS 99 693 HIS 100 694 HIS 101 695 HIS 102 696 HIS 103 697 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'NCAM1, NCAM' 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' . Escherichia coli . plazmid pET11a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 0.9 mM [U-99% 13C; U-99% 15N] "fibronectin type III domain 2, 20 mM TBS, 150 mM sodium chloride, 10 % [U-2H] D2O, 90 % H2O, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.9 mM '[U-99% 13C; U-99% 15N]' D2O 10 % [U-2H] H2O 90 % 'natural abundance' TBS 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CARA _Version v1.8.42 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CING _Version . loop_ _Vendor _Address _Electronic_address 'Doreleijers JF' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_5 _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_6 _Saveframe_category software _Name Procheck _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Thornton' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_7 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_software_8 _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_9 _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_10 _Saveframe_category software _Name YASARA _Version . loop_ _Vendor _Address _Electronic_address 'Elmar Krieger and Gert Vriend' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_(H)CCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _Sample_label $sample_1 save_ save_3D_CC(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CC(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _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' 150 . mM pH 7.45 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl carbons' ppm 0.00 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 nitrogen ppm 0.00 external indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_9 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' 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 1 595 1 MET HA H 4.751 0.000 1 2 595 1 MET HB2 H 2.362 0.000 2 3 595 1 MET HB3 H 2.109 0.000 2 4 595 1 MET HE H 2.089 0.000 1 5 595 1 MET CA C 62.666 0.000 1 6 595 1 MET CB C 34.500 0.000 1 7 595 1 MET CE C 16.930 0.000 1 8 596 2 GLN H H 8.132 0.000 1 9 596 2 GLN HB2 H 1.958 0.000 1 10 596 2 GLN HB3 H 1.813 0.000 1 11 596 2 GLN HG2 H 2.395 0.000 2 12 596 2 GLN HG3 H 2.395 0.000 2 13 596 2 GLN HE21 H 7.596 0.000 2 14 596 2 GLN HE22 H 6.908 0.000 2 15 596 2 GLN CB C 32.612 0.000 1 16 596 2 GLN CG C 33.536 0.000 1 17 596 2 GLN N N 119.044 0.000 1 18 596 2 GLN NE2 N 112.634 0.000 1 19 597 3 PRO HA H 4.437 0.000 1 20 597 3 PRO HB2 H 2.269 0.000 1 21 597 3 PRO HB3 H 1.855 0.000 1 22 597 3 PRO HG2 H 2.126 0.000 1 23 597 3 PRO HG3 H 2.126 0.000 1 24 597 3 PRO HD2 H 3.674 0.000 1 25 597 3 PRO HD3 H 3.814 0.000 1 26 597 3 PRO CA C 63.086 0.000 1 27 597 3 PRO CB C 32.210 0.000 1 28 597 3 PRO CG C 27.536 0.000 1 29 597 3 PRO CD C 50.776 0.000 1 30 598 4 VAL H H 8.051 0.000 1 31 598 4 VAL HA H 4.334 0.000 1 32 598 4 VAL HB H 1.914 0.000 1 33 598 4 VAL HG1 H 0.878 0.000 2 34 598 4 VAL HG2 H 0.870 0.000 2 35 598 4 VAL CA C 62.036 0.000 1 36 598 4 VAL CB C 32.896 0.000 1 37 598 4 VAL CG1 C 22.328 0.000 1 38 598 4 VAL CG2 C 20.545 0.000 1 39 598 4 VAL N N 119.939 0.000 1 40 599 5 ARG H H 8.742 0.000 1 41 599 5 ARG HA H 4.634 0.000 1 42 599 5 ARG HB2 H 1.890 0.000 1 43 599 5 ARG HB3 H 1.783 0.000 1 44 599 5 ARG HG2 H 1.732 0.000 1 45 599 5 ARG HG3 H 1.604 0.000 1 46 599 5 ARG HD2 H 3.171 0.000 2 47 599 5 ARG HD3 H 3.137 0.000 2 48 599 5 ARG CA C 54.685 0.000 1 49 599 5 ARG CB C 32.727 0.000 1 50 599 5 ARG CG C 26.543 0.000 1 51 599 5 ARG CD C 43.503 0.000 1 52 599 5 ARG N N 123.919 0.000 1 53 600 6 GLU H H 9.138 0.000 1 54 600 6 GLU HA H 4.356 0.000 1 55 600 6 GLU HB2 H 1.727 0.000 2 56 600 6 GLU HB3 H 1.636 0.000 2 57 600 6 GLU HG2 H 2.202 0.000 2 58 600 6 GLU HG3 H 2.202 0.000 2 59 600 6 GLU CA C 55.821 0.000 1 60 600 6 GLU CB C 26.099 0.000 1 61 600 6 GLU CG C 35.643 0.000 1 62 600 6 GLU N N 119.914 0.000 1 63 601 7 PRO HA H 4.093 0.000 1 64 601 7 PRO HB2 H 1.812 0.000 1 65 601 7 PRO HB3 H 2.324 0.000 1 66 601 7 PRO HG2 H 2.208 0.000 1 67 601 7 PRO HG3 H 2.045 0.000 1 68 601 7 PRO HD2 H 3.707 0.000 1 69 601 7 PRO HD3 H 3.056 0.000 1 70 601 7 PRO CA C 61.997 0.000 1 71 601 7 PRO CB C 32.209 0.000 1 72 601 7 PRO CG C 28.251 0.000 1 73 601 7 PRO CD C 49.957 0.000 1 74 602 8 SER H H 8.089 0.000 1 75 602 8 SER HA H 4.494 0.000 1 76 602 8 SER HB2 H 4.019 0.000 2 77 602 8 SER HB3 H 3.916 0.000 2 78 602 8 SER CA C 59.188 0.000 1 79 602 8 SER CB C 63.900 0.000 1 80 602 8 SER N N 115.211 0.000 1 81 603 9 ALA H H 8.774 0.000 1 82 603 9 ALA HA H 4.518 0.000 1 83 603 9 ALA HB H 1.358 0.000 1 84 603 9 ALA CA C 51.185 0.000 1 85 603 9 ALA CB C 17.763 0.000 1 86 603 9 ALA N N 127.545 0.000 1 87 604 10 PRO HA H 4.430 0.000 1 88 604 10 PRO HB2 H 1.593 0.000 1 89 604 10 PRO HB3 H 2.274 0.000 1 90 604 10 PRO HG2 H 1.762 0.000 1 91 604 10 PRO HG3 H 1.869 0.000 1 92 604 10 PRO HD2 H 3.710 0.000 1 93 604 10 PRO HD3 H 3.901 0.000 1 94 604 10 PRO CA C 62.419 0.000 1 95 604 10 PRO CB C 31.530 0.000 1 96 604 10 PRO CG C 27.514 0.000 1 97 604 10 PRO CD C 49.323 0.000 1 98 605 11 LYS H H 7.954 0.000 1 99 605 11 LYS HA H 4.572 0.000 1 100 605 11 LYS HB2 H 1.862 0.000 2 101 605 11 LYS HB3 H 1.604 0.000 2 102 605 11 LYS HG2 H 1.408 0.000 2 103 605 11 LYS HG3 H 1.367 0.000 2 104 605 11 LYS HD2 H 1.779 0.000 2 105 605 11 LYS HD3 H 1.746 0.000 2 106 605 11 LYS HE2 H 2.720 0.000 2 107 605 11 LYS HE3 H 2.565 0.000 2 108 605 11 LYS CA C 55.437 0.000 1 109 605 11 LYS CB C 34.499 0.000 1 110 605 11 LYS CG C 26.079 0.000 1 111 605 11 LYS CD C 29.266 0.000 1 112 605 11 LYS CE C 42.169 0.000 1 113 605 11 LYS N N 118.146 0.000 1 114 606 12 LEU H H 8.259 0.000 1 115 606 12 LEU HA H 5.309 0.000 1 116 606 12 LEU HB2 H 1.608 0.000 1 117 606 12 LEU HB3 H 0.686 0.000 1 118 606 12 LEU HG H 1.389 0.000 1 119 606 12 LEU HD1 H 0.525 0.000 1 120 606 12 LEU HD2 H 0.624 0.000 1 121 606 12 LEU CA C 53.087 0.000 1 122 606 12 LEU CB C 44.810 0.000 1 123 606 12 LEU CG C 26.527 0.000 1 124 606 12 LEU CD1 C 23.424 0.000 1 125 606 12 LEU CD2 C 22.899 0.000 1 126 606 12 LEU N N 120.398 0.000 1 127 607 13 GLU H H 7.804 0.000 1 128 607 13 GLU HA H 4.361 0.000 1 129 607 13 GLU HB2 H 1.748 0.000 1 130 607 13 GLU HB3 H 1.940 0.000 1 131 607 13 GLU HG2 H 2.113 0.000 2 132 607 13 GLU HG3 H 2.087 0.000 2 133 607 13 GLU CA C 55.005 0.000 1 134 607 13 GLU CB C 33.764 0.000 1 135 607 13 GLU CG C 36.299 0.000 1 136 607 13 GLU N N 119.643 0.000 1 137 608 14 GLY H H 8.647 0.000 1 138 608 14 GLY HA2 H 3.224 0.000 1 139 608 14 GLY HA3 H 3.208 0.000 1 140 608 14 GLY CA C 44.818 0.000 1 141 608 14 GLY N N 110.927 0.000 1 142 609 15 GLN H H 8.615 0.000 1 143 609 15 GLN HB2 H 1.937 0.000 1 144 609 15 GLN HB3 H 1.882 0.000 1 145 609 15 GLN HG2 H 2.210 0.000 2 146 609 15 GLN HG3 H 2.172 0.000 2 147 609 15 GLN HE21 H 7.561 0.000 2 148 609 15 GLN HE22 H 6.788 0.000 2 149 609 15 GLN CB C 31.215 0.000 1 150 609 15 GLN CG C 33.522 0.000 1 151 609 15 GLN N N 121.929 0.000 1 152 609 15 GLN NE2 N 112.379 0.000 1 153 611 17 GLY H H 8.652 0.000 1 154 611 17 GLY HA2 H 4.096 0.000 2 155 611 17 GLY HA3 H 3.754 0.000 2 156 611 17 GLY CA C 44.510 0.000 1 157 611 17 GLY N N 111.758 0.000 1 158 612 18 GLU H H 8.855 0.000 1 159 612 18 GLU HA H 4.059 0.000 1 160 612 18 GLU HB2 H 2.080 0.000 2 161 612 18 GLU HB3 H 2.004 0.000 2 162 612 18 GLU HG2 H 2.348 0.000 2 163 612 18 GLU HG3 H 2.348 0.000 2 164 612 18 GLU CA C 58.789 0.000 1 165 612 18 GLU CB C 29.551 0.000 1 166 612 18 GLU CG C 36.512 0.000 1 167 612 18 GLU N N 122.511 0.000 1 168 613 19 ASP H H 8.139 0.000 1 169 613 19 ASP HA H 4.455 0.000 1 170 613 19 ASP HB2 H 3.043 0.000 2 171 613 19 ASP HB3 H 2.788 0.000 2 172 613 19 ASP CA C 54.293 0.000 1 173 613 19 ASP CB C 40.252 0.000 1 174 613 19 ASP N N 115.988 0.000 1 175 614 20 GLY H H 7.740 0.000 1 176 614 20 GLY HA2 H 4.427 0.000 1 177 614 20 GLY HA3 H 3.492 0.000 1 178 614 20 GLY CA C 46.300 0.000 1 179 614 20 GLY N N 107.113 0.000 1 180 615 21 ASN H H 7.673 0.000 1 181 615 21 ASN HA H 4.288 0.000 1 182 615 21 ASN HB2 H 0.610 0.000 1 183 615 21 ASN HB3 H 1.986 0.000 1 184 615 21 ASN HD21 H 6.399 0.000 1 185 615 21 ASN HD22 H 6.861 0.000 1 186 615 21 ASN CA C 51.134 0.000 1 187 615 21 ASN CB C 35.399 0.000 1 188 615 21 ASN N N 118.383 0.000 1 189 615 21 ASN ND2 N 109.665 0.000 1 190 616 22 SER H H 7.090 0.000 1 191 616 22 SER HA H 4.836 0.000 1 192 616 22 SER HB2 H 4.051 0.000 2 193 616 22 SER HB3 H 3.676 0.000 2 194 616 22 SER CA C 56.357 0.000 1 195 616 22 SER CB C 66.242 0.000 1 196 616 22 SER N N 109.839 0.000 1 197 617 23 ILE H H 8.765 0.000 1 198 617 23 ILE HA H 4.361 0.000 1 199 617 23 ILE HB H 1.280 0.000 1 200 617 23 ILE HG12 H 0.243 0.000 1 201 617 23 ILE HG13 H 0.924 0.000 1 202 617 23 ILE HG2 H 0.029 0.000 1 203 617 23 ILE HD1 H -0.065 0.000 1 204 617 23 ILE CA C 60.111 0.000 1 205 617 23 ILE CB C 41.170 0.000 1 206 617 23 ILE CG1 C 28.269 0.000 1 207 617 23 ILE CG2 C 15.452 0.000 1 208 617 23 ILE CD1 C 13.718 0.000 1 209 617 23 ILE N N 118.348 0.000 1 210 618 24 LYS H H 7.924 0.000 1 211 618 24 LYS HA H 4.692 0.000 1 212 618 24 LYS HB2 H 1.737 0.000 1 213 618 24 LYS HB3 H 1.349 0.000 1 214 618 24 LYS HG2 H 1.364 0.000 2 215 618 24 LYS HG3 H 1.188 0.000 2 216 618 24 LYS HD2 H 1.222 0.000 1 217 618 24 LYS HD3 H 1.294 0.000 1 218 618 24 LYS HE2 H 2.297 0.000 2 219 618 24 LYS HE3 H 2.080 0.000 2 220 618 24 LYS CA C 54.897 0.000 1 221 618 24 LYS CB C 34.835 0.000 1 222 618 24 LYS CG C 25.063 0.000 1 223 618 24 LYS CD C 29.874 0.000 1 224 618 24 LYS CE C 41.142 0.000 1 225 618 24 LYS N N 127.909 0.000 1 226 619 25 VAL H H 8.937 0.000 1 227 619 25 VAL HA H 4.037 0.000 1 228 619 25 VAL HB H 1.938 0.000 1 229 619 25 VAL HG1 H 0.425 0.000 1 230 619 25 VAL HG2 H 0.310 0.000 1 231 619 25 VAL CA C 61.242 0.000 1 232 619 25 VAL CB C 31.048 0.000 1 233 619 25 VAL CG1 C 20.898 0.000 1 234 619 25 VAL CG2 C 21.567 0.000 1 235 619 25 VAL N N 128.111 0.000 1 236 620 26 ASN H H 8.886 0.000 1 237 620 26 ASN HA H 4.769 0.000 1 238 620 26 ASN HB2 H 2.557 0.000 1 239 620 26 ASN HB3 H 2.589 0.000 1 240 620 26 ASN HD21 H 7.128 0.000 1 241 620 26 ASN HD22 H 6.591 0.000 1 242 620 26 ASN CA C 53.774 0.000 1 243 620 26 ASN CB C 39.595 0.000 1 244 620 26 ASN N N 126.050 0.000 1 245 620 26 ASN ND2 N 111.398 0.004 1 246 621 27 LEU H H 7.963 0.000 1 247 621 27 LEU HA H 4.362 0.000 1 248 621 27 LEU HB2 H 1.162 0.000 1 249 621 27 LEU HB3 H 0.695 0.000 1 250 621 27 LEU HG H 1.048 0.000 1 251 621 27 LEU HD1 H 0.022 0.000 1 252 621 27 LEU HD2 H -0.085 0.000 1 253 621 27 LEU CA C 53.859 0.000 1 254 621 27 LEU CB C 42.482 0.000 1 255 621 27 LEU CG C 27.381 0.000 1 256 621 27 LEU CD1 C 24.207 0.000 1 257 621 27 LEU CD2 C 24.253 0.000 1 258 621 27 LEU N N 121.574 0.000 1 259 622 28 ILE H H 8.952 0.000 1 260 622 28 ILE HA H 4.151 0.000 1 261 622 28 ILE HB H 1.761 0.000 1 262 622 28 ILE HG12 H 1.189 0.000 1 263 622 28 ILE HG13 H 1.189 0.000 1 264 622 28 ILE HG2 H 0.321 0.000 1 265 622 28 ILE HD1 H 0.607 0.000 1 266 622 28 ILE CA C 60.416 0.000 1 267 622 28 ILE CB C 36.578 0.000 1 268 622 28 ILE CG1 C 27.482 0.000 1 269 622 28 ILE CG2 C 17.604 0.000 1 270 622 28 ILE CD1 C 12.823 0.000 1 271 622 28 ILE N N 127.599 0.000 1 272 623 29 LYS H H 8.352 0.000 1 273 623 29 LYS HA H 4.103 0.000 1 274 623 29 LYS HB2 H 1.881 0.000 1 275 623 29 LYS HB3 H 1.806 0.000 1 276 623 29 LYS HG2 H 1.478 0.000 2 277 623 29 LYS HG3 H 1.452 0.000 2 278 623 29 LYS HD2 H 1.744 0.000 2 279 623 29 LYS HD3 H 1.622 0.000 2 280 623 29 LYS HE2 H 3.049 0.000 2 281 623 29 LYS HE3 H 3.015 0.000 2 282 623 29 LYS CA C 58.277 0.000 1 283 623 29 LYS CB C 32.708 0.000 1 284 623 29 LYS CG C 25.385 0.000 1 285 623 29 LYS CD C 29.396 0.000 1 286 623 29 LYS CE C 42.748 0.000 1 287 623 29 LYS N N 128.080 0.000 1 288 624 30 GLN H H 8.462 0.000 1 289 624 30 GLN HA H 4.643 0.000 1 290 624 30 GLN HB2 H 1.852 0.000 2 291 624 30 GLN HB3 H 1.761 0.000 2 292 624 30 GLN HG2 H 2.686 0.000 1 293 624 30 GLN HG3 H 2.538 0.000 1 294 624 30 GLN HE21 H 6.984 0.000 1 295 624 30 GLN HE22 H 7.282 0.000 1 296 624 30 GLN CA C 53.478 0.000 1 297 624 30 GLN CB C 32.167 0.000 1 298 624 30 GLN CG C 34.801 0.000 1 299 624 30 GLN N N 122.349 0.000 1 300 624 30 GLN NE2 N 115.685 0.001 1 301 625 31 ASP H H 8.051 0.000 1 302 625 31 ASP HA H 4.393 0.000 1 303 625 31 ASP HB2 H 2.737 0.000 2 304 625 31 ASP HB3 H 2.707 0.000 2 305 625 31 ASP CA C 55.770 0.000 1 306 625 31 ASP CB C 42.236 0.000 1 307 625 31 ASP N N 119.939 0.000 1 308 626 32 ASP H H 8.269 0.000 1 309 626 32 ASP HA H 4.399 0.000 1 310 626 32 ASP HB2 H 2.599 0.000 1 311 626 32 ASP HB3 H 3.599 0.000 1 312 626 32 ASP CA C 53.965 0.000 1 313 626 32 ASP CB C 41.002 0.000 1 314 626 32 ASP N N 124.177 0.000 1 315 627 33 GLY H H 8.487 0.000 1 316 627 33 GLY HA2 H 3.399 0.000 1 317 627 33 GLY HA3 H 3.996 0.000 1 318 627 33 GLY CA C 45.973 0.000 1 319 627 33 GLY N N 106.508 0.000 1 320 628 34 GLY H H 8.750 0.000 1 321 628 34 GLY HA2 H 4.378 0.000 1 322 628 34 GLY HA3 H 3.619 0.000 1 323 628 34 GLY CA C 44.759 0.000 1 324 628 34 GLY N N 106.745 0.000 1 325 629 35 SER H H 7.180 0.000 1 326 629 35 SER HA H 3.812 0.000 1 327 629 35 SER HB2 H 3.656 0.000 2 328 629 35 SER HB3 H 3.640 0.000 2 329 629 35 SER CA C 55.627 0.000 1 330 629 35 SER CB C 64.485 0.000 1 331 629 35 SER N N 115.971 0.000 1 332 630 36 PRO HA H 4.356 0.000 1 333 630 36 PRO HB2 H 1.763 0.000 1 334 630 36 PRO HB3 H 2.269 0.000 1 335 630 36 PRO HG2 H 2.001 0.000 1 336 630 36 PRO HG3 H 2.001 0.000 1 337 630 36 PRO HD2 H 3.769 0.000 2 338 630 36 PRO HD3 H 3.632 0.000 2 339 630 36 PRO CA C 63.200 0.000 1 340 630 36 PRO CB C 32.327 0.000 1 341 630 36 PRO CG C 27.497 0.000 1 342 630 36 PRO CD C 50.861 0.000 1 343 631 37 ILE H H 8.740 0.000 1 344 631 37 ILE HA H 3.524 0.000 1 345 631 37 ILE HB H 1.695 0.000 1 346 631 37 ILE HG12 H 1.625 0.000 1 347 631 37 ILE HG13 H 1.042 0.000 1 348 631 37 ILE HG2 H 0.899 0.000 1 349 631 37 ILE HD1 H 0.905 0.000 1 350 631 37 ILE CA C 62.583 0.000 1 351 631 37 ILE CB C 38.066 0.000 1 352 631 37 ILE CG1 C 29.424 0.000 1 353 631 37 ILE CG2 C 17.528 0.000 1 354 631 37 ILE CD1 C 12.809 0.000 1 355 631 37 ILE N N 122.947 0.000 1 356 632 38 ARG H H 9.246 0.000 1 357 632 38 ARG HA H 4.195 0.000 1 358 632 38 ARG HB2 H 1.604 0.000 2 359 632 38 ARG HB3 H 1.187 0.000 2 360 632 38 ARG HG2 H 1.494 0.000 2 361 632 38 ARG HG3 H 1.463 0.000 2 362 632 38 ARG HD2 H 2.928 0.000 2 363 632 38 ARG HD3 H 2.879 0.000 2 364 632 38 ARG CA C 57.363 0.000 1 365 632 38 ARG CB C 31.870 0.000 1 366 632 38 ARG CG C 27.215 0.000 1 367 632 38 ARG CD C 43.694 0.000 1 368 632 38 ARG N N 127.629 0.000 1 369 633 39 HIS H H 7.093 0.000 1 370 633 39 HIS HA H 4.724 0.000 1 371 633 39 HIS HB2 H 3.526 0.000 1 372 633 39 HIS HB3 H 2.972 0.000 1 373 633 39 HIS HD2 H 6.870 0.000 1 374 633 39 HIS CA C 54.927 0.000 1 375 633 39 HIS CB C 33.202 0.000 1 376 633 39 HIS CD2 C 119.258 0.000 1 377 633 39 HIS N N 111.297 0.000 1 378 634 40 TYR H H 9.006 0.000 1 379 634 40 TYR HA H 5.465 0.000 1 380 634 40 TYR HB2 H 2.658 0.000 1 381 634 40 TYR HB3 H 2.599 0.000 1 382 634 40 TYR HD1 H 6.730 0.000 1 383 634 40 TYR HD2 H 6.730 0.000 1 384 634 40 TYR HE1 H 6.816 0.000 1 385 634 40 TYR HE2 H 6.816 0.000 1 386 634 40 TYR CA C 56.745 0.000 1 387 634 40 TYR CB C 41.258 0.000 1 388 634 40 TYR CD1 C 132.701 0.000 1 389 634 40 TYR CD2 C 132.701 0.000 1 390 634 40 TYR CE1 C 118.038 0.000 1 391 634 40 TYR CE2 C 118.038 0.000 1 392 634 40 TYR N N 115.239 0.000 1 393 635 41 LEU H H 9.459 0.000 1 394 635 41 LEU HA H 5.249 0.000 1 395 635 41 LEU HB2 H 1.409 0.000 1 396 635 41 LEU HB3 H 1.723 0.000 1 397 635 41 LEU HG H 1.324 0.000 1 398 635 41 LEU HD1 H 0.685 0.000 2 399 635 41 LEU HD2 H 0.817 0.000 2 400 635 41 LEU CA C 53.591 0.000 1 401 635 41 LEU CB C 43.338 0.000 1 402 635 41 LEU CG C 27.556 0.000 1 403 635 41 LEU CD1 C 24.895 0.000 1 404 635 41 LEU CD2 C 23.646 0.000 1 405 635 41 LEU N N 122.320 0.000 1 406 636 42 VAL H H 9.505 0.000 1 407 636 42 VAL HA H 5.072 0.000 1 408 636 42 VAL HB H 2.244 0.000 1 409 636 42 VAL HG1 H 0.922 0.000 1 410 636 42 VAL HG2 H 0.638 0.000 1 411 636 42 VAL CA C 61.173 0.000 1 412 636 42 VAL CB C 34.180 0.000 1 413 636 42 VAL CG1 C 20.618 0.000 1 414 636 42 VAL CG2 C 20.424 0.000 1 415 636 42 VAL N N 125.443 0.000 1 416 637 43 ARG H H 9.187 0.000 1 417 637 43 ARG HA H 5.729 0.000 1 418 637 43 ARG HB2 H 1.573 0.000 1 419 637 43 ARG HB3 H 1.788 0.000 1 420 637 43 ARG HG2 H 1.592 0.000 1 421 637 43 ARG HG3 H 1.551 0.000 1 422 637 43 ARG HD2 H 2.883 0.000 2 423 637 43 ARG HD3 H 2.871 0.000 2 424 637 43 ARG CA C 53.950 0.000 1 425 637 43 ARG CB C 34.643 0.000 1 426 637 43 ARG CG C 27.890 0.000 1 427 637 43 ARG CD C 43.630 0.000 1 428 637 43 ARG N N 126.553 0.000 1 429 638 44 TYR H H 9.529 0.000 1 430 638 44 TYR HA H 6.263 0.000 1 431 638 44 TYR HB2 H 3.307 0.000 1 432 638 44 TYR HB3 H 3.136 0.000 1 433 638 44 TYR HD1 H 6.947 0.000 1 434 638 44 TYR HD2 H 6.947 0.000 1 435 638 44 TYR HE1 H 6.741 0.000 1 436 638 44 TYR HE2 H 6.741 0.000 1 437 638 44 TYR CA C 55.996 0.000 1 438 638 44 TYR CB C 43.547 0.000 1 439 638 44 TYR CD1 C 133.036 0.000 1 440 638 44 TYR CD2 C 133.036 0.000 1 441 638 44 TYR CE1 C 118.248 0.000 1 442 638 44 TYR CE2 C 118.248 0.000 1 443 638 44 TYR N N 120.802 0.000 1 444 639 45 ARG H H 8.589 0.000 1 445 639 45 ARG HA H 4.448 0.000 1 446 639 45 ARG HB2 H 1.013 0.000 1 447 639 45 ARG HB3 H 1.266 0.000 1 448 639 45 ARG HG2 H 1.938 0.000 1 449 639 45 ARG HG3 H 1.799 0.000 1 450 639 45 ARG HD2 H 0.456 0.000 1 451 639 45 ARG HD3 H 2.161 0.000 1 452 639 45 ARG CA C 54.616 0.000 1 453 639 45 ARG CB C 33.038 0.000 1 454 639 45 ARG CG C 24.742 0.000 1 455 639 45 ARG CD C 42.625 0.000 1 456 639 45 ARG N N 112.786 0.000 1 457 640 46 ALA H H 8.604 0.000 1 458 640 46 ALA HA H 3.929 0.000 1 459 640 46 ALA HB H 0.791 0.000 1 460 640 46 ALA CA C 50.971 0.000 1 461 640 46 ALA CB C 17.247 0.000 1 462 640 46 ALA N N 125.358 0.000 1 463 641 47 LEU H H 8.070 0.000 1 464 641 47 LEU HA H 3.548 0.000 1 465 641 47 LEU HB2 H 1.383 0.000 1 466 641 47 LEU HB3 H 1.395 0.000 1 467 641 47 LEU HG H 1.008 0.000 1 468 641 47 LEU HD1 H 0.854 0.000 2 469 641 47 LEU HD2 H 0.637 0.000 2 470 641 47 LEU CA C 57.252 0.000 1 471 641 47 LEU CB C 40.572 0.000 1 472 641 47 LEU CG C 27.493 0.000 1 473 641 47 LEU CD1 C 25.064 0.000 1 474 641 47 LEU CD2 C 22.900 0.000 1 475 641 47 LEU N N 121.840 0.000 1 476 642 48 SER H H 7.963 0.000 1 477 642 48 SER HA H 4.120 0.000 1 478 642 48 SER HB2 H 3.989 0.000 2 479 642 48 SER HB3 H 3.827 0.000 2 480 642 48 SER CA C 58.781 0.000 1 481 642 48 SER CB C 63.201 0.000 1 482 642 48 SER N N 110.660 0.000 1 483 643 49 SER H H 7.801 0.000 1 484 643 49 SER HA H 4.760 0.000 1 485 643 49 SER HB2 H 3.749 0.000 1 486 643 49 SER HB3 H 3.837 0.000 1 487 643 49 SER CA C 56.586 0.000 1 488 643 49 SER CB C 64.618 0.000 1 489 643 49 SER N N 116.922 0.000 1 490 644 50 GLU H H 8.247 0.000 1 491 644 50 GLU HA H 4.330 0.000 1 492 644 50 GLU HB2 H 2.074 0.000 2 493 644 50 GLU HB3 H 1.938 0.000 2 494 644 50 GLU HG2 H 2.379 0.000 2 495 644 50 GLU HG3 H 2.285 0.000 2 496 644 50 GLU CA C 55.565 0.000 1 497 644 50 GLU CB C 30.912 0.000 1 498 644 50 GLU CG C 35.944 0.000 1 499 644 50 GLU N N 119.449 0.000 1 500 645 51 TRP H H 7.959 0.000 1 501 645 51 TRP HA H 4.306 0.000 1 502 645 51 TRP HB2 H 2.964 0.000 1 503 645 51 TRP HB3 H 3.326 0.000 1 504 645 51 TRP HD1 H 7.448 0.000 1 505 645 51 TRP HE1 H 10.196 0.000 1 506 645 51 TRP HE3 H 7.465 0.000 1 507 645 51 TRP HZ2 H 7.424 0.000 1 508 645 51 TRP HZ3 H 6.988 0.000 1 509 645 51 TRP HH2 H 7.029 0.000 1 510 645 51 TRP CA C 58.470 0.000 1 511 645 51 TRP CB C 29.704 0.000 1 512 645 51 TRP CD1 C 128.200 0.000 1 513 645 51 TRP CE3 C 120.274 0.000 1 514 645 51 TRP CZ2 C 114.768 0.000 1 515 645 51 TRP CZ3 C 122.063 0.000 1 516 645 51 TRP CH2 C 124.801 0.000 1 517 645 51 TRP N N 120.930 0.000 1 518 645 51 TRP NE1 N 129.817 0.000 1 519 646 52 LYS H H 8.064 0.000 1 520 646 52 LYS HA H 4.474 0.000 1 521 646 52 LYS HB2 H 1.744 0.000 1 522 646 52 LYS HB3 H 1.621 0.000 1 523 646 52 LYS CA C 54.219 0.000 1 524 646 52 LYS CB C 29.557 0.000 1 525 646 52 LYS N N 123.648 0.000 1 526 647 53 PRO HA H 4.378 0.000 1 527 647 53 PRO HB2 H 2.376 0.000 1 528 647 53 PRO HB3 H 1.851 0.000 1 529 647 53 PRO HG2 H 2.208 0.000 2 530 647 53 PRO HG3 H 2.045 0.000 2 531 647 53 PRO HD2 H 3.900 0.000 1 532 647 53 PRO HD3 H 3.667 0.000 1 533 647 53 PRO CA C 64.086 0.000 1 534 647 53 PRO CB C 31.765 0.000 1 535 647 53 PRO CG C 28.351 0.000 1 536 647 53 PRO CD C 50.468 0.000 1 537 648 54 GLU H H 8.560 0.000 1 538 648 54 GLU HA H 4.465 0.000 1 539 648 54 GLU HB2 H 1.959 0.000 2 540 648 54 GLU HB3 H 1.938 0.000 2 541 648 54 GLU HG2 H 2.050 0.000 2 542 648 54 GLU HG3 H 2.025 0.000 2 543 648 54 GLU CA C 57.241 0.000 1 544 648 54 GLU CB C 31.703 0.000 1 545 648 54 GLU CG C 37.666 0.000 1 546 648 54 GLU N N 125.638 0.000 1 547 649 55 ILE H H 9.119 0.000 1 548 649 55 ILE HA H 4.310 0.000 1 549 649 55 ILE HB H 1.735 0.000 1 550 649 55 ILE HG12 H 1.128 0.000 1 551 649 55 ILE HG13 H 1.186 0.000 1 552 649 55 ILE HG2 H 0.811 0.000 1 553 649 55 ILE HD1 H 0.941 0.000 1 554 649 55 ILE CA C 60.690 0.000 1 555 649 55 ILE CB C 41.996 0.000 1 556 649 55 ILE CG1 C 27.632 0.000 1 557 649 55 ILE CG2 C 17.766 0.000 1 558 649 55 ILE CD1 C 14.534 0.000 1 559 649 55 ILE N N 126.731 0.000 1 560 650 56 ARG H H 8.685 0.000 1 561 650 56 ARG HA H 5.192 0.000 1 562 650 56 ARG HB2 H 1.605 0.000 1 563 650 56 ARG HB3 H 1.585 0.000 1 564 650 56 ARG HG2 H 1.267 0.000 2 565 650 56 ARG HG3 H 1.186 0.000 2 566 650 56 ARG HD2 H 2.790 0.000 2 567 650 56 ARG HD3 H 2.709 0.000 2 568 650 56 ARG CA C 54.625 0.000 1 569 650 56 ARG CB C 31.433 0.000 1 570 650 56 ARG CG C 27.712 0.000 1 571 650 56 ARG CD C 43.204 0.000 1 572 650 56 ARG N N 127.667 0.000 1 573 651 57 LEU H H 9.546 0.000 1 574 651 57 LEU HA H 4.290 0.000 1 575 651 57 LEU HB2 H 1.654 0.000 1 576 651 57 LEU HB3 H 1.890 0.000 1 577 651 57 LEU HD1 H 0.713 0.000 2 578 651 57 LEU HD2 H 0.670 0.000 2 579 651 57 LEU CA C 51.249 0.000 1 580 651 57 LEU CB C 44.110 0.000 1 581 651 57 LEU CD1 C 25.888 0.000 1 582 651 57 LEU CD2 C 23.559 0.000 1 583 651 57 LEU N N 128.563 0.000 1 584 652 58 PRO HA H 4.778 0.000 1 585 652 58 PRO HB2 H 2.515 0.000 1 586 652 58 PRO HB3 H 2.125 0.000 1 587 652 58 PRO HG2 H 2.055 0.000 1 588 652 58 PRO HG3 H 1.999 0.000 1 589 652 58 PRO HD2 H 3.718 0.000 1 590 652 58 PRO HD3 H 3.960 0.000 1 591 652 58 PRO CA C 62.440 0.000 1 592 652 58 PRO CB C 32.858 0.000 1 593 652 58 PRO CG C 27.606 0.000 1 594 652 58 PRO CD C 50.798 0.000 1 595 653 59 SER H H 8.449 0.000 1 596 653 59 SER HA H 3.907 0.000 1 597 653 59 SER HB2 H 3.825 0.000 2 598 653 59 SER HB3 H 3.633 0.000 2 599 653 59 SER CA C 60.697 0.000 1 600 653 59 SER CB C 63.095 0.000 1 601 653 59 SER N N 116.294 0.000 1 602 654 60 GLY HA2 H 4.095 0.000 2 603 654 60 GLY HA3 H 3.913 0.000 2 604 654 60 GLY CA C 45.255 0.000 1 605 655 61 SER H H 7.705 0.000 1 606 655 61 SER HA H 4.422 0.000 1 607 655 61 SER HB2 H 3.710 0.000 2 608 655 61 SER HB3 H 3.786 0.000 2 609 655 61 SER CA C 60.097 0.000 1 610 655 61 SER CB C 64.080 0.000 1 611 655 61 SER N N 116.875 0.000 1 612 656 62 ASP H H 8.754 0.000 1 613 656 62 ASP HA H 4.788 0.000 1 614 656 62 ASP HB2 H 3.090 0.000 2 615 656 62 ASP HB3 H 2.631 0.000 2 616 656 62 ASP CA C 53.358 0.000 1 617 656 62 ASP CB C 42.167 0.000 1 618 656 62 ASP N N 119.818 0.000 1 619 657 63 HIS H H 7.483 0.000 1 620 657 63 HIS HA H 5.355 0.000 1 621 657 63 HIS HB2 H 2.556 0.000 1 622 657 63 HIS HB3 H 3.354 0.000 1 623 657 63 HIS CA C 55.832 0.000 1 624 657 63 HIS CB C 31.231 0.000 1 625 657 63 HIS N N 114.240 0.000 1 626 658 64 VAL H H 8.683 0.000 1 627 658 64 VAL HA H 4.266 0.000 1 628 658 64 VAL HB H 1.869 0.000 1 629 658 64 VAL HG1 H 0.958 0.000 1 630 658 64 VAL HG2 H 0.723 0.000 1 631 658 64 VAL CA C 59.772 0.000 1 632 658 64 VAL CB C 34.878 0.000 1 633 658 64 VAL CG1 C 21.541 0.000 1 634 658 64 VAL CG2 C 18.602 0.000 1 635 658 64 VAL N N 116.710 0.000 1 636 659 65 MET H H 8.764 0.000 1 637 659 65 MET HA H 5.279 0.000 1 638 659 65 MET HB2 H 1.911 0.000 1 639 659 65 MET HB3 H 1.952 0.000 1 640 659 65 MET HG2 H 2.646 0.000 2 641 659 65 MET HG3 H 2.633 0.000 2 642 659 65 MET HE H 1.921 0.000 1 643 659 65 MET CA C 52.956 0.000 1 644 659 65 MET CB C 32.880 0.000 1 645 659 65 MET CG C 31.822 0.000 1 646 659 65 MET CE C 16.422 0.000 1 647 659 65 MET N N 127.139 0.000 1 648 660 66 LEU H H 8.595 0.000 1 649 660 66 LEU HA H 4.554 0.000 1 650 660 66 LEU HB2 H 1.538 0.000 1 651 660 66 LEU HB3 H 0.681 0.000 1 652 660 66 LEU HG H 0.631 0.000 1 653 660 66 LEU HD1 H 0.184 0.000 1 654 660 66 LEU HD2 H 0.064 0.000 1 655 660 66 LEU CA C 53.267 0.000 1 656 660 66 LEU CB C 41.815 0.000 1 657 660 66 LEU CG C 26.446 0.000 1 658 660 66 LEU CD1 C 24.634 0.000 1 659 660 66 LEU CD2 C 22.209 0.000 1 660 660 66 LEU N N 125.979 0.000 1 661 661 67 LYS H H 8.236 0.000 1 662 661 67 LYS HA H 4.545 0.000 1 663 661 67 LYS HB2 H 1.747 0.000 2 664 661 67 LYS HB3 H 1.686 0.000 2 665 661 67 LYS HG2 H 1.288 0.000 2 666 661 67 LYS HG3 H 1.228 0.000 2 667 661 67 LYS HD2 H 1.623 0.000 2 668 661 67 LYS HD3 H 1.623 0.000 2 669 661 67 LYS HE2 H 2.970 0.000 2 670 661 67 LYS HE3 H 2.893 0.000 2 671 661 67 LYS CA C 54.446 0.000 1 672 661 67 LYS CB C 36.140 0.000 1 673 661 67 LYS CG C 24.580 0.000 1 674 661 67 LYS CD C 29.227 0.000 1 675 661 67 LYS CE C 42.167 0.000 1 676 661 67 LYS N N 119.904 0.000 1 677 662 68 SER H H 8.693 0.000 1 678 662 68 SER HA H 3.727 0.000 1 679 662 68 SER HB2 H 4.070 0.000 2 680 662 68 SER HB3 H 3.816 0.000 2 681 662 68 SER CA C 57.944 0.000 1 682 662 68 SER CB C 61.136 0.000 1 683 662 68 SER N N 112.267 0.000 1 684 663 69 LEU H H 7.805 0.000 1 685 663 69 LEU HA H 4.126 0.000 1 686 663 69 LEU HB2 H 1.230 0.000 1 687 663 69 LEU HB3 H 1.035 0.000 1 688 663 69 LEU HG H 1.033 0.000 1 689 663 69 LEU HD1 H 0.079 0.000 1 690 663 69 LEU HD2 H 0.285 0.000 1 691 663 69 LEU CA C 53.468 0.000 1 692 663 69 LEU CB C 41.213 0.000 1 693 663 69 LEU CG C 26.446 0.000 1 694 663 69 LEU CD1 C 25.409 0.000 1 695 663 69 LEU CD2 C 20.486 0.000 1 696 663 69 LEU N N 117.556 0.000 1 697 664 70 ASP H H 8.488 0.000 1 698 664 70 ASP HA H 4.450 0.000 1 699 664 70 ASP HB2 H 2.475 0.000 1 700 664 70 ASP HB3 H 2.659 0.000 1 701 664 70 ASP CA C 54.465 0.000 1 702 664 70 ASP CB C 41.071 0.000 1 703 664 70 ASP N N 120.450 0.000 1 704 665 71 TRP H H 8.273 0.000 1 705 665 71 TRP HA H 4.422 0.000 1 706 665 71 TRP HB2 H 3.440 0.000 1 707 665 71 TRP HB3 H 3.010 0.000 1 708 665 71 TRP HD1 H 7.289 0.000 1 709 665 71 TRP HE1 H 10.026 0.000 1 710 665 71 TRP HE3 H 7.747 0.000 1 711 665 71 TRP HZ2 H 7.297 0.000 1 712 665 71 TRP HZ3 H 7.098 0.000 1 713 665 71 TRP HH2 H 7.270 0.000 1 714 665 71 TRP CA C 57.734 0.000 1 715 665 71 TRP CB C 30.596 0.000 1 716 665 71 TRP CD1 C 127.376 0.000 1 717 665 71 TRP CE3 C 120.905 0.000 1 718 665 71 TRP CZ2 C 114.961 0.000 1 719 665 71 TRP CZ3 C 119.115 0.000 1 720 665 71 TRP CH2 C 125.144 0.000 1 721 665 71 TRP N N 121.597 0.000 1 722 665 71 TRP NE1 N 128.560 0.000 1 723 666 72 ASN H H 8.355 0.000 1 724 666 72 ASN HA H 4.124 0.000 1 725 666 72 ASN HB2 H 3.099 0.000 2 726 666 72 ASN HB3 H 2.232 0.000 2 727 666 72 ASN HD21 H 7.653 0.000 2 728 666 72 ASN HD22 H 6.905 0.000 2 729 666 72 ASN CA C 53.374 0.000 1 730 666 72 ASN CB C 37.848 0.000 1 731 666 72 ASN N N 120.228 0.000 1 732 666 72 ASN ND2 N 112.103 0.000 1 733 667 73 ALA H H 8.125 0.000 1 734 667 73 ALA HA H 4.670 0.000 1 735 667 73 ALA HB H 1.042 0.000 1 736 667 73 ALA CA C 50.763 0.000 1 737 667 73 ALA CB C 23.328 0.000 1 738 667 73 ALA N N 120.269 0.000 1 739 668 74 GLU H H 8.033 0.000 1 740 668 74 GLU HA H 4.714 0.000 1 741 668 74 GLU HB2 H 1.848 0.000 1 742 668 74 GLU HB3 H 1.677 0.000 1 743 668 74 GLU HG2 H 2.100 0.000 2 744 668 74 GLU HG3 H 1.964 0.000 2 745 668 74 GLU CA C 55.565 0.000 1 746 668 74 GLU CB C 31.979 0.000 1 747 668 74 GLU CG C 37.162 0.000 1 748 668 74 GLU N N 120.351 0.000 1 749 669 75 TYR H H 8.865 0.000 1 750 669 75 TYR HA H 4.859 0.000 1 751 669 75 TYR HB2 H 2.060 0.000 1 752 669 75 TYR HB3 H 0.991 0.000 1 753 669 75 TYR HD1 H 6.672 0.000 1 754 669 75 TYR HD2 H 6.672 0.000 1 755 669 75 TYR HE1 H 6.684 0.000 1 756 669 75 TYR HE2 H 6.684 0.000 1 757 669 75 TYR CA C 56.767 0.000 1 758 669 75 TYR CB C 45.338 0.000 1 759 669 75 TYR CD1 C 132.708 0.000 1 760 669 75 TYR CD2 C 132.708 0.000 1 761 669 75 TYR CE1 C 118.497 0.000 1 762 669 75 TYR CE2 C 118.497 0.000 1 763 669 75 TYR N N 123.972 0.000 1 764 670 76 GLU H H 8.755 0.000 1 765 670 76 GLU HA H 5.402 0.000 1 766 670 76 GLU HB2 H 1.942 0.000 1 767 670 76 GLU HB3 H 1.933 0.000 1 768 670 76 GLU HG2 H 2.282 0.000 1 769 670 76 GLU HG3 H 2.124 0.000 1 770 670 76 GLU CA C 53.537 0.000 1 771 670 76 GLU CB C 33.896 0.000 1 772 670 76 GLU CG C 35.083 0.000 1 773 670 76 GLU N N 112.955 0.000 1 774 671 77 VAL H H 8.980 0.000 1 775 671 77 VAL HA H 5.242 0.000 1 776 671 77 VAL HB H 2.101 0.000 1 777 671 77 VAL HG1 H 0.993 0.000 1 778 671 77 VAL HG2 H 1.053 0.000 1 779 671 77 VAL CA C 60.083 0.000 1 780 671 77 VAL CB C 36.212 0.000 1 781 671 77 VAL CG1 C 21.457 0.000 1 782 671 77 VAL CG2 C 22.434 0.000 1 783 671 77 VAL N N 120.241 0.000 1 784 672 78 TYR H H 9.732 0.000 1 785 672 78 TYR HA H 6.035 0.000 1 786 672 78 TYR HB2 H 2.725 0.000 1 787 672 78 TYR HB3 H 2.887 0.000 1 788 672 78 TYR HD1 H 7.065 0.000 1 789 672 78 TYR HD2 H 7.065 0.000 1 790 672 78 TYR HE1 H 6.645 0.000 1 791 672 78 TYR HE2 H 6.645 0.000 1 792 672 78 TYR CA C 56.425 0.000 1 793 672 78 TYR CB C 42.342 0.000 1 794 672 78 TYR CD1 C 132.829 0.000 1 795 672 78 TYR CD2 C 132.829 0.000 1 796 672 78 TYR CE1 C 118.171 0.000 1 797 672 78 TYR CE2 C 118.171 0.000 1 798 672 78 TYR N N 124.261 0.000 1 799 673 79 VAL H H 9.040 0.000 1 800 673 79 VAL HA H 5.302 0.000 1 801 673 79 VAL HB H 1.844 0.000 1 802 673 79 VAL HG1 H 0.936 0.000 1 803 673 79 VAL HG2 H 0.862 0.000 1 804 673 79 VAL CA C 61.282 0.000 1 805 673 79 VAL CB C 35.469 0.000 1 806 673 79 VAL CG1 C 21.919 0.000 1 807 673 79 VAL CG2 C 21.560 0.000 1 808 673 79 VAL N N 120.474 0.000 1 809 674 80 VAL H H 8.985 0.000 1 810 674 80 VAL HA H 4.290 0.000 1 811 674 80 VAL HB H 2.038 0.000 1 812 674 80 VAL HG1 H 0.900 0.000 1 813 674 80 VAL HG2 H 0.840 0.000 1 814 674 80 VAL CA C 60.425 0.000 1 815 674 80 VAL CB C 36.434 0.000 1 816 674 80 VAL CG1 C 20.935 0.000 1 817 674 80 VAL CG2 C 22.127 0.000 1 818 674 80 VAL N N 125.773 0.000 1 819 675 81 ALA H H 8.933 0.000 1 820 675 81 ALA HA H 4.796 0.000 1 821 675 81 ALA HB H 1.317 0.000 1 822 675 81 ALA CA C 50.431 0.000 1 823 675 81 ALA CB C 22.248 0.000 1 824 675 81 ALA N N 127.867 0.000 1 825 676 82 GLU H H 8.049 0.000 1 826 676 82 GLU HA H 5.135 0.000 1 827 676 82 GLU HB2 H 1.651 0.000 1 828 676 82 GLU HB3 H 1.591 0.000 1 829 676 82 GLU HG2 H 2.097 0.000 2 830 676 82 GLU HG3 H 2.038 0.000 2 831 676 82 GLU CA C 55.036 0.000 1 832 676 82 GLU CB C 33.588 0.000 1 833 676 82 GLU CG C 36.516 0.000 1 834 676 82 GLU N N 121.839 0.000 1 835 677 83 ASN H H 8.718 0.000 1 836 677 83 ASN HA H 4.715 0.000 1 837 677 83 ASN HB2 H 3.268 0.000 2 838 677 83 ASN HB3 H 2.473 0.000 2 839 677 83 ASN HD21 H 7.902 0.000 1 840 677 83 ASN HD22 H 7.930 0.000 1 841 677 83 ASN CA C 51.155 0.000 1 842 677 83 ASN CB C 41.629 0.000 1 843 677 83 ASN N N 125.935 0.000 1 844 677 83 ASN ND2 N 115.427 0.009 1 845 678 84 GLN H H 8.577 0.000 1 846 678 84 GLN HA H 3.922 0.000 1 847 678 84 GLN HB2 H 2.015 0.000 2 848 678 84 GLN HB3 H 1.890 0.000 2 849 678 84 GLN HG2 H 2.332 0.000 2 850 678 84 GLN HG3 H 2.320 0.000 2 851 678 84 GLN HE21 H 7.490 0.000 2 852 678 84 GLN HE22 H 6.817 0.000 2 853 678 84 GLN CA C 58.441 0.000 1 854 678 84 GLN CB C 28.662 0.000 1 855 678 84 GLN CG C 33.423 0.000 1 856 678 84 GLN N N 115.749 0.000 1 857 678 84 GLN NE2 N 112.012 0.001 1 858 679 85 GLN H H 7.694 0.000 1 859 679 85 GLN HA H 4.192 0.000 1 860 679 85 GLN HB2 H 1.846 0.000 1 861 679 85 GLN HB3 H 1.952 0.000 1 862 679 85 GLN HG2 H 1.981 0.000 1 863 679 85 GLN HG3 H 2.010 0.000 1 864 679 85 GLN HE21 H 7.330 0.000 1 865 679 85 GLN HE22 H 6.862 0.000 1 866 679 85 GLN CA C 56.224 0.000 1 867 679 85 GLN CB C 29.071 0.000 1 868 679 85 GLN CG C 34.725 0.000 1 869 679 85 GLN N N 115.666 0.000 1 870 679 85 GLN NE2 N 111.268 0.000 1 871 680 86 GLY H H 7.816 0.000 1 872 680 86 GLY HA2 H 4.018 0.000 1 873 680 86 GLY HA3 H 4.405 0.000 1 874 680 86 GLY CA C 45.319 0.000 1 875 680 86 GLY N N 105.780 0.000 1 876 681 87 LYS H H 8.366 0.000 1 877 681 87 LYS HA H 4.721 0.000 1 878 681 87 LYS HB2 H 1.610 0.000 1 879 681 87 LYS HB3 H 1.876 0.000 1 880 681 87 LYS HG2 H 1.116 0.000 1 881 681 87 LYS HG3 H 1.360 0.000 1 882 681 87 LYS HD2 H 1.621 0.000 1 883 681 87 LYS HD3 H 1.621 0.000 1 884 681 87 LYS HE2 H 2.918 0.000 1 885 681 87 LYS HE3 H 2.886 0.000 1 886 681 87 LYS CA C 55.651 0.000 1 887 681 87 LYS CB C 34.876 0.000 1 888 681 87 LYS CG C 26.059 0.000 1 889 681 87 LYS CD C 29.658 0.000 1 890 681 87 LYS CE C 41.990 0.000 1 891 681 87 LYS N N 118.974 0.000 1 892 682 88 SER H H 9.046 0.000 1 893 682 88 SER HA H 4.428 0.000 1 894 682 88 SER HB2 H 3.643 0.000 1 895 682 88 SER HB3 H 4.159 0.000 1 896 682 88 SER CA C 57.853 0.000 1 897 682 88 SER CB C 67.520 0.000 1 898 682 88 SER N N 117.115 0.000 1 899 683 89 LYS H H 8.421 0.000 1 900 683 89 LYS HA H 4.272 0.000 1 901 683 89 LYS HB2 H 1.780 0.000 1 902 683 89 LYS HB3 H 1.919 0.000 1 903 683 89 LYS HG2 H 1.603 0.000 1 904 683 89 LYS HG3 H 1.644 0.000 1 905 683 89 LYS HD2 H 1.639 0.000 2 906 683 89 LYS HD3 H 1.606 0.000 2 907 683 89 LYS HE2 H 3.090 0.000 2 908 683 89 LYS HE3 H 3.090 0.000 2 909 683 89 LYS CA C 57.190 0.000 1 910 683 89 LYS CB C 33.053 0.000 1 911 683 89 LYS CG C 25.489 0.000 1 912 683 89 LYS CD C 29.217 0.000 1 913 683 89 LYS CE C 42.327 0.000 1 914 683 89 LYS N N 118.509 0.000 1 915 684 90 ALA H H 8.633 0.000 1 916 684 90 ALA HA H 4.632 0.000 1 917 684 90 ALA HB H 1.298 0.000 1 918 684 90 ALA CA C 52.241 0.000 1 919 684 90 ALA CB C 19.831 0.000 1 920 684 90 ALA N N 125.469 0.000 1 921 685 91 ALA H H 9.199 0.000 1 922 685 91 ALA HA H 4.715 0.000 1 923 685 91 ALA HB H 1.533 0.000 1 924 685 91 ALA CA C 51.457 0.000 1 925 685 91 ALA CB C 21.415 0.000 1 926 685 91 ALA N N 127.384 0.000 1 927 686 92 HIS H H 8.700 0.000 1 928 686 92 HIS HA H 5.639 0.000 1 929 686 92 HIS HB2 H 2.871 0.000 1 930 686 92 HIS HB3 H 3.057 0.000 1 931 686 92 HIS CA C 54.109 0.000 1 932 686 92 HIS CB C 35.362 0.000 1 933 686 92 HIS N N 122.109 0.000 1 934 687 93 PHE H H 8.836 0.000 1 935 687 93 PHE HA H 4.740 0.000 1 936 687 93 PHE HB2 H 3.049 0.000 1 937 687 93 PHE HB3 H 2.606 0.000 1 938 687 93 PHE HD1 H 7.104 0.000 1 939 687 93 PHE HD2 H 7.104 0.000 1 940 687 93 PHE HE1 H 7.046 0.000 1 941 687 93 PHE HE2 H 7.046 0.000 1 942 687 93 PHE HZ H 6.603 0.000 1 943 687 93 PHE CA C 57.401 0.000 1 944 687 93 PHE CB C 43.659 0.000 1 945 687 93 PHE CD1 C 131.274 0.000 1 946 687 93 PHE CD2 C 131.274 0.000 1 947 687 93 PHE CE1 C 131.247 0.000 1 948 687 93 PHE CE2 C 131.247 0.000 1 949 687 93 PHE CZ C 130.051 0.000 1 950 687 93 PHE N N 128.189 0.000 1 951 688 94 VAL H H 7.483 0.000 1 952 688 94 VAL HA H 4.943 0.000 1 953 688 94 VAL HB H 1.805 0.000 1 954 688 94 VAL HG1 H 0.756 0.000 1 955 688 94 VAL HG2 H 0.637 0.000 1 956 688 94 VAL CA C 59.759 0.000 1 957 688 94 VAL CB C 34.406 0.000 1 958 688 94 VAL CG1 C 21.074 0.000 1 959 688 94 VAL CG2 C 20.527 0.000 1 960 688 94 VAL N N 124.028 0.000 1 961 689 95 PHE H H 8.296 0.000 1 962 689 95 PHE HA H 4.788 0.000 1 963 689 95 PHE HB2 H 2.949 0.000 1 964 689 95 PHE HB3 H 2.814 0.000 1 965 689 95 PHE HD1 H 7.045 0.000 1 966 689 95 PHE HD2 H 7.045 0.000 1 967 689 95 PHE HE1 H 6.599 0.000 1 968 689 95 PHE HE2 H 6.599 0.000 1 969 689 95 PHE HZ H 7.106 0.000 1 970 689 95 PHE CA C 55.983 0.000 1 971 689 95 PHE CB C 40.602 0.000 1 972 689 95 PHE CD1 C 131.216 0.000 1 973 689 95 PHE CD2 C 131.216 0.000 1 974 689 95 PHE CE1 C 130.203 0.000 1 975 689 95 PHE CE2 C 130.203 0.000 1 976 689 95 PHE CZ C 129.217 0.000 1 977 689 95 PHE N N 119.707 0.000 1 978 690 96 ARG H H 8.375 0.000 1 979 690 96 ARG HA H 5.444 0.000 1 980 690 96 ARG HB2 H 1.760 0.000 1 981 690 96 ARG HB3 H 1.657 0.000 1 982 690 96 ARG HG2 H 1.342 0.000 1 983 690 96 ARG HG3 H 1.313 0.000 1 984 690 96 ARG HD2 H 3.133 0.000 2 985 690 96 ARG HD3 H 3.133 0.000 2 986 690 96 ARG CA C 53.894 0.000 1 987 690 96 ARG CB C 33.735 0.000 1 988 690 96 ARG CG C 27.716 0.000 1 989 690 96 ARG CD C 43.554 0.000 1 990 690 96 ARG N N 119.597 0.000 1 991 691 97 THR H H 9.020 0.000 1 992 691 97 THR HA H 4.562 0.000 1 993 691 97 THR HB H 4.832 0.000 1 994 691 97 THR HG2 H 1.256 0.000 1 995 691 97 THR CA C 60.635 0.000 1 996 691 97 THR CB C 69.784 0.000 1 997 691 97 THR CG2 C 24.341 0.000 1 998 691 97 THR N N 114.145 0.000 1 999 692 98 HIS H H 8.429 0.000 1 1000 692 98 HIS HA H 4.922 0.000 1 1001 692 98 HIS HB2 H 3.535 0.000 1 1002 692 98 HIS HB3 H 3.281 0.000 1 1003 692 98 HIS CA C 55.560 0.000 1 1004 692 98 HIS CB C 32.471 0.000 1 1005 692 98 HIS N N 118.165 0.000 1 1006 693 99 HIS H H 8.315 0.000 1 1007 693 99 HIS HB2 H 2.935 0.000 2 1008 693 99 HIS HB3 H 2.904 0.000 2 1009 693 99 HIS HD2 H 6.800 0.000 1 1010 693 99 HIS CB C 31.519 0.000 1 1011 693 99 HIS CD2 C 119.721 0.000 1 1012 693 99 HIS N N 118.527 0.000 1 stop_ save_