data_11265 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the N-terminal Ras-binding Domain (RBD) in Human a-Raf Kinase ; _BMRB_accession_number 11265 _BMRB_flat_file_name bmr11265.str _Entry_type original _Submission_date 2010-08-09 _Accession_date 2010-08-09 _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 Zhao C. . . 2 Tochio N. . . 3 Koshiba S. . . 4 Inoue M. . . 5 Kigawa T. . . 6 Yokoyama S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 442 "13C chemical shifts" 338 "15N chemical shifts" 75 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-18 original author . stop_ _Original_release_date 2011-08-18 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of the N-terminal Ras-binding Domain (RBD) in Human a-Raf Kinase ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhao C. . . 2 Tochio N. . . 3 Koshiba S. . . 4 Inoue M. . . 5 Kigawa T. . . 6 Yokoyama S. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'A-Raf proto-oncogene serine/threonine-protein kinase' _Enzyme_commission_number E.C.2.7.1.37 loop_ _Mol_system_component_name _Mol_label 'Ras-binding domain' $entity_1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Ras-binding domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 86 _Mol_residue_sequence ; GSSGSSGGTVKVYLPNKQRT VVTVRDGMSVYDSLDKALKV RGLNQDCCVVYRLIKGRKTV TAWDTAIAPLDGEELIVEVL SGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 GLY 9 THR 10 VAL 11 LYS 12 VAL 13 TYR 14 LEU 15 PRO 16 ASN 17 LYS 18 GLN 19 ARG 20 THR 21 VAL 22 VAL 23 THR 24 VAL 25 ARG 26 ASP 27 GLY 28 MET 29 SER 30 VAL 31 TYR 32 ASP 33 SER 34 LEU 35 ASP 36 LYS 37 ALA 38 LEU 39 LYS 40 VAL 41 ARG 42 GLY 43 LEU 44 ASN 45 GLN 46 ASP 47 CYS 48 CYS 49 VAL 50 VAL 51 TYR 52 ARG 53 LEU 54 ILE 55 LYS 56 GLY 57 ARG 58 LYS 59 THR 60 VAL 61 THR 62 ALA 63 TRP 64 ASP 65 THR 66 ALA 67 ILE 68 ALA 69 PRO 70 LEU 71 ASP 72 GLY 73 GLU 74 GLU 75 LEU 76 ILE 77 VAL 78 GLU 79 VAL 80 LEU 81 SER 82 GLY 83 PRO 84 SER 85 SER 86 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1WXM "Solution Structure Of The N-Terminal Ras-Binding Domain (Rbd) In Human A-Raf Kinase" 100.00 86 100.00 100.00 4.79e-53 PDB 2MSE "Nmr Data-driven Model Of Gtpase Kras-gnp:arafrbd Complex Tethered To A Lipid-bilayer Nanodisc" 84.88 73 100.00 100.00 7.41e-44 DBJ BAA22379 "A-Raf-1 [Sus scrofa]" 84.88 606 100.00 100.00 1.76e-41 DBJ BAB23522 "unnamed protein product [Mus musculus]" 86.05 186 97.30 98.65 5.92e-43 DBJ BAB26674 "unnamed protein product [Mus musculus]" 61.63 148 100.00 100.00 1.07e-28 DBJ BAB32131 "unnamed protein product [Mus musculus]" 84.88 283 98.63 100.00 4.89e-42 DBJ BAC30217 "unnamed protein product [Mus musculus]" 86.05 186 97.30 98.65 5.92e-43 EMBL CAA28476 "unnamed protein product [Homo sapiens]" 84.88 606 100.00 100.00 1.43e-41 EMBL CAA30023 "unnamed protein product [Rattus norvegicus]" 84.88 604 100.00 100.00 9.39e-42 GB AAA65219 "ARAF1 [Homo sapiens]" 84.88 606 100.00 100.00 1.47e-41 GB AAB03517 "Ser/Thr protein kinase [Homo sapiens]" 84.88 606 100.00 100.00 1.47e-41 GB AAB27592 "A-Raf serine/threonine kinase=H-Ras interacting protein [mice, embryos, Peptide Partial, 78 aa]" 84.88 78 98.63 100.00 2.21e-43 GB AAH02466 "V-raf murine sarcoma 3611 viral oncogene homolog [Homo sapiens]" 84.88 606 100.00 100.00 1.47e-41 GB AAH04757 "V-raf murine sarcoma 3611 viral oncogene homolog [Mus musculus]" 84.88 604 98.63 100.00 4.04e-41 REF NP_001014964 "serine/threonine-protein kinase A-Raf [Bos taurus]" 87.21 606 98.67 98.67 1.38e-41 REF NP_001028835 "serine/threonine-protein kinase A-Raf isoform 2 [Rattus norvegicus]" 84.88 186 100.00 100.00 1.75e-43 REF NP_001153117 "serine/threonine-protein kinase A-Raf isoform 2 [Mus musculus]" 86.05 186 97.30 98.65 5.92e-43 REF NP_001159362 "serine/threonine-protein kinase A-Raf [Ovis aries]" 87.21 606 98.67 98.67 1.38e-41 REF NP_001243125 "serine/threonine-protein kinase A-Raf isoform 2 [Homo sapiens]" 84.88 609 100.00 100.00 1.64e-41 SP O19004 "RecName: Full=Serine/threonine-protein kinase A-Raf; AltName: Full=Proto-oncogene A-Raf; AltName: Full=Proto-oncogene A-Raf-1" 84.88 606 100.00 100.00 1.76e-41 SP P04627 "RecName: Full=Serine/threonine-protein kinase A-Raf; AltName: Full=Proto-oncogene A-Raf" 84.88 604 98.63 100.00 4.04e-41 SP P10398 "RecName: Full=Serine/threonine-protein kinase A-Raf; AltName: Full=Proto-oncogene A-Raf; AltName: Full=Proto-oncogene A-Raf-1; " 84.88 606 100.00 100.00 1.47e-41 SP P14056 "RecName: Full=Serine/threonine-protein kinase A-Raf; AltName: Full=Proto-oncogene A-Raf; AltName: Full=Proto-oncogene A-Raf-1" 84.88 604 100.00 100.00 9.39e-42 TPG DAA12857 "TPA: v-raf murine sarcoma 3611 viral oncogene homolog [Bos taurus]" 87.21 606 98.67 98.67 1.38e-41 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 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_type _Vector_name $entity_1 'cell free synthesis' 'E. coli' Escherichia coli . plasmid P040712-12 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 0.86mM protein U-15N, {13C;} 20mM d-Tris-HCl {(pH7.0);} 200mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.86 mM '[U-13C; U-15N]' d-Tris-HCl 20 mM 'natural abundance' NaCl 200 mM 'natural abundance' d-DTT 1 mM 'natural abundance' NaN3 0.02 % 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 2.6 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 20020425 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRview _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, B. A.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Kujira _Saveframe_category software _Name Kujira _Version 0.921 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 1.0.8 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 200 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 296.0 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XWINNMR $NMRPipe $NMRview $Kujira $CYANA stop_ loop_ _Experiment_label '3D 15N-separated NOESY' '3D 13C-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'Ras-binding domain' _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 8 8 GLY H H 8.912 0.030 1 2 8 8 GLY HA2 H 4.067 0.030 1 3 8 8 GLY HA3 H 4.067 0.030 1 4 8 8 GLY C C 174.276 0.300 1 5 8 8 GLY CA C 45.632 0.300 1 6 9 9 THR H H 8.140 0.030 1 7 9 9 THR HA H 5.359 0.030 1 8 9 9 THR HB H 3.981 0.030 1 9 9 9 THR HG2 H 1.058 0.030 1 10 9 9 THR C C 173.609 0.300 1 11 9 9 THR CA C 60.059 0.300 1 12 9 9 THR CB C 73.054 0.300 1 13 9 9 THR CG2 C 21.984 0.300 1 14 9 9 THR N N 111.572 0.300 1 15 10 10 VAL H H 8.782 0.030 1 16 10 10 VAL HA H 4.458 0.030 1 17 10 10 VAL HB H 1.731 0.030 1 18 10 10 VAL HG1 H 0.795 0.030 1 19 10 10 VAL HG2 H 0.754 0.030 1 20 10 10 VAL C C 174.566 0.300 1 21 10 10 VAL CA C 61.020 0.300 1 22 10 10 VAL CB C 35.592 0.300 1 23 10 10 VAL CG1 C 21.280 0.300 2 24 10 10 VAL CG2 C 21.789 0.300 2 25 10 10 VAL N N 120.124 0.300 1 26 11 11 LYS H H 8.033 0.030 1 27 11 11 LYS HA H 4.570 0.030 1 28 11 11 LYS HB2 H 1.761 0.030 1 29 11 11 LYS HB3 H 1.761 0.030 1 30 11 11 LYS HD2 H 1.582 0.030 2 31 11 11 LYS HD3 H 1.630 0.030 2 32 11 11 LYS HE2 H 2.808 0.030 2 33 11 11 LYS HE3 H 2.866 0.030 2 34 11 11 LYS HG2 H 1.396 0.030 2 35 11 11 LYS HG3 H 1.234 0.030 2 36 11 11 LYS C C 174.554 0.300 1 37 11 11 LYS CA C 56.259 0.300 1 38 11 11 LYS CB C 33.950 0.300 1 39 11 11 LYS CD C 29.632 0.300 1 40 11 11 LYS CE C 41.803 0.300 1 41 11 11 LYS CG C 25.192 0.300 1 42 11 11 LYS N N 126.758 0.300 1 43 12 12 VAL H H 8.642 0.030 1 44 12 12 VAL HA H 4.837 0.030 1 45 12 12 VAL HB H 1.783 0.030 1 46 12 12 VAL HG1 H 0.706 0.030 1 47 12 12 VAL HG2 H 0.767 0.030 1 48 12 12 VAL C C 174.566 0.300 1 49 12 12 VAL CA C 60.692 0.300 1 50 12 12 VAL CB C 34.156 0.300 1 51 12 12 VAL CG1 C 21.799 0.300 2 52 12 12 VAL CG2 C 21.820 0.300 2 53 12 12 VAL N N 122.734 0.300 1 54 13 13 TYR H H 9.332 0.030 1 55 13 13 TYR HA H 4.783 0.030 1 56 13 13 TYR HB2 H 3.244 0.030 2 57 13 13 TYR HB3 H 2.934 0.030 2 58 13 13 TYR HD1 H 7.168 0.030 1 59 13 13 TYR HD2 H 7.168 0.030 1 60 13 13 TYR HE1 H 6.737 0.030 1 61 13 13 TYR HE2 H 6.737 0.030 1 62 13 13 TYR C C 174.458 0.300 1 63 13 13 TYR CA C 57.772 0.300 1 64 13 13 TYR CB C 38.685 0.300 1 65 13 13 TYR CD1 C 133.197 0.300 1 66 13 13 TYR CD2 C 133.197 0.300 1 67 13 13 TYR CE1 C 117.786 0.300 1 68 13 13 TYR CE2 C 117.786 0.300 1 69 13 13 TYR N N 128.408 0.300 1 70 14 14 LEU H H 8.510 0.030 1 71 14 14 LEU HA H 4.796 0.030 1 72 14 14 LEU HB2 H 1.523 0.030 2 73 14 14 LEU HB3 H 1.433 0.030 2 74 14 14 LEU HD1 H 0.623 0.030 1 75 14 14 LEU HD2 H 0.696 0.030 1 76 14 14 LEU HG H 1.485 0.030 1 77 14 14 LEU C C 174.421 0.300 1 78 14 14 LEU CA C 53.197 0.300 1 79 14 14 LEU CB C 42.549 0.300 1 80 14 14 LEU CD1 C 25.539 0.300 2 81 14 14 LEU CD2 C 23.540 0.300 2 82 14 14 LEU CG C 27.041 0.300 1 83 14 14 LEU N N 124.561 0.300 1 84 15 15 PRO HA H 4.579 0.030 1 85 15 15 PRO HB2 H 2.527 0.030 2 86 15 15 PRO HB3 H 1.809 0.030 2 87 15 15 PRO HD2 H 3.378 0.030 2 88 15 15 PRO HD3 H 3.646 0.030 2 89 15 15 PRO HG2 H 1.952 0.030 2 90 15 15 PRO HG3 H 2.017 0.030 2 91 15 15 PRO C C 176.020 0.300 1 92 15 15 PRO CA C 63.578 0.300 1 93 15 15 PRO CB C 32.100 0.300 1 94 15 15 PRO CD C 50.274 0.300 1 95 15 15 PRO CG C 28.292 0.300 1 96 16 16 ASN H H 8.802 0.030 1 97 16 16 ASN HA H 4.428 0.030 1 98 16 16 ASN HB2 H 2.946 0.030 2 99 16 16 ASN HB3 H 2.989 0.030 2 100 16 16 ASN HD21 H 6.873 0.030 2 101 16 16 ASN HD22 H 7.566 0.030 2 102 16 16 ASN C C 174.881 0.300 1 103 16 16 ASN CA C 53.936 0.300 1 104 16 16 ASN CB C 36.992 0.300 1 105 16 16 ASN N N 115.447 0.300 1 106 16 16 ASN ND2 N 112.497 0.300 1 107 17 17 LYS H H 8.767 0.030 1 108 17 17 LYS HA H 3.944 0.030 1 109 17 17 LYS HB2 H 2.049 0.030 2 110 17 17 LYS HB3 H 2.090 0.030 2 111 17 17 LYS HD2 H 1.708 0.030 1 112 17 17 LYS HD3 H 1.708 0.030 1 113 17 17 LYS HE2 H 3.019 0.030 1 114 17 17 LYS HE3 H 3.019 0.030 1 115 17 17 LYS HG2 H 1.407 0.030 1 116 17 17 LYS HG3 H 1.407 0.030 1 117 17 17 LYS C C 175.996 0.300 1 118 17 17 LYS CA C 57.543 0.300 1 119 17 17 LYS CB C 29.262 0.300 1 120 17 17 LYS CD C 29.303 0.300 1 121 17 17 LYS CE C 42.461 0.300 1 122 17 17 LYS CG C 25.356 0.300 1 123 17 17 LYS N N 111.847 0.300 1 124 18 18 GLN H H 6.991 0.030 1 125 18 18 GLN HA H 4.579 0.030 1 126 18 18 GLN HB2 H 2.041 0.030 2 127 18 18 GLN HB3 H 1.858 0.030 2 128 18 18 GLN HE21 H 6.984 0.030 2 129 18 18 GLN HE22 H 7.538 0.030 2 130 18 18 GLN HG2 H 2.366 0.030 2 131 18 18 GLN HG3 H 2.481 0.030 2 132 18 18 GLN C C 174.990 0.300 1 133 18 18 GLN CA C 54.992 0.300 1 134 18 18 GLN CB C 30.702 0.300 1 135 18 18 GLN CG C 34.320 0.300 1 136 18 18 GLN N N 117.679 0.300 1 137 18 18 GLN NE2 N 112.979 0.300 1 138 19 19 ARG H H 8.626 0.030 1 139 19 19 ARG HA H 5.278 0.030 1 140 19 19 ARG HB2 H 1.794 0.030 2 141 19 19 ARG HB3 H 1.575 0.030 2 142 19 19 ARG HD2 H 3.006 0.030 2 143 19 19 ARG HD3 H 3.052 0.030 2 144 19 19 ARG HG2 H 1.428 0.030 1 145 19 19 ARG HG3 H 1.428 0.030 1 146 19 19 ARG C C 175.111 0.300 1 147 19 19 ARG CA C 54.992 0.300 1 148 19 19 ARG CB C 33.580 0.300 1 149 19 19 ARG CD C 43.695 0.300 1 150 19 19 ARG CG C 27.001 0.300 1 151 19 19 ARG N N 120.467 0.300 1 152 20 20 THR H H 8.921 0.030 1 153 20 20 THR HA H 4.686 0.030 1 154 20 20 THR HB H 3.945 0.030 1 155 20 20 THR HG2 H 0.894 0.030 1 156 20 20 THR C C 171.319 0.300 1 157 20 20 THR CA C 60.199 0.300 1 158 20 20 THR CB C 69.846 0.300 1 159 20 20 THR CG2 C 18.531 0.300 1 160 20 20 THR N N 116.446 0.300 1 161 21 21 VAL H H 8.164 0.030 1 162 21 21 VAL HA H 4.890 0.030 1 163 21 21 VAL HB H 1.912 0.030 1 164 21 21 VAL HG1 H 0.879 0.030 1 165 21 21 VAL HG2 H 0.879 0.030 1 166 21 21 VAL C C 175.669 0.300 1 167 21 21 VAL CA C 61.097 0.300 1 168 21 21 VAL CB C 34.566 0.300 1 169 21 21 VAL CG1 C 21.080 0.300 2 170 21 21 VAL CG2 C 21.080 0.300 2 171 21 21 VAL N N 123.183 0.300 1 172 22 22 VAL H H 8.895 0.030 1 173 22 22 VAL HA H 4.697 0.030 1 174 22 22 VAL HB H 2.062 0.030 1 175 22 22 VAL HG1 H 0.869 0.030 1 176 22 22 VAL HG2 H 0.736 0.030 1 177 22 22 VAL C C 174.906 0.300 1 178 22 22 VAL CA C 59.690 0.300 1 179 22 22 VAL CB C 34.795 0.300 1 180 22 22 VAL CG1 C 21.531 0.300 2 181 22 22 VAL CG2 C 19.788 0.300 2 182 22 22 VAL N N 122.754 0.300 1 183 23 23 THR H H 8.589 0.030 1 184 23 23 THR HA H 4.643 0.030 1 185 23 23 THR HB H 4.052 0.030 1 186 23 23 THR HG2 H 1.234 0.030 1 187 23 23 THR C C 174.566 0.300 1 188 23 23 THR CA C 62.381 0.300 1 189 23 23 THR CB C 69.802 0.300 1 190 23 23 THR CG2 C 21.738 0.300 1 191 23 23 THR N N 120.074 0.300 1 192 24 24 VAL H H 8.246 0.030 1 193 24 24 VAL HA H 4.040 0.030 1 194 24 24 VAL HB H 1.799 0.030 1 195 24 24 VAL HG1 H 0.786 0.030 1 196 24 24 VAL HG2 H 0.723 0.030 1 197 24 24 VAL C C 174.397 0.300 1 198 24 24 VAL CA C 61.748 0.300 1 199 24 24 VAL CB C 33.266 0.300 1 200 24 24 VAL CG1 C 22.319 0.300 2 201 24 24 VAL CG2 C 20.038 0.300 2 202 24 24 VAL N N 122.602 0.300 1 203 25 25 ARG H H 7.288 0.030 1 204 25 25 ARG HA H 4.635 0.030 1 205 25 25 ARG HB2 H 1.900 0.030 2 206 25 25 ARG HB3 H 1.689 0.030 2 207 25 25 ARG HD2 H 3.226 0.030 1 208 25 25 ARG HD3 H 3.226 0.030 1 209 25 25 ARG HG2 H 1.616 0.030 1 210 25 25 ARG HG3 H 1.616 0.030 1 211 25 25 ARG CA C 54.439 0.300 1 212 25 25 ARG CB C 33.294 0.300 1 213 25 25 ARG CD C 43.353 0.300 1 214 25 25 ARG CG C 27.178 0.300 1 215 26 26 ASP H H 8.620 0.030 1 216 26 26 ASP HA H 4.364 0.030 1 217 26 26 ASP HB2 H 2.610 0.030 1 218 26 26 ASP HB3 H 2.610 0.030 1 219 26 26 ASP C C 176.893 0.300 1 220 26 26 ASP CA C 56.118 0.300 1 221 26 26 ASP CB C 41.063 0.300 1 222 27 27 GLY H H 8.583 0.030 1 223 27 27 GLY HA2 H 4.224 0.030 2 224 27 27 GLY HA3 H 3.761 0.030 2 225 27 27 GLY C C 174.179 0.300 1 226 27 27 GLY CA C 45.667 0.300 1 227 27 27 GLY N N 111.683 0.300 1 228 28 28 MET H H 7.395 0.030 1 229 28 28 MET HA H 4.880 0.030 1 230 28 28 MET HB2 H 2.100 0.030 2 231 28 28 MET HB3 H 2.141 0.030 2 232 28 28 MET HE H 2.113 0.030 1 233 28 28 MET HG2 H 2.607 0.030 1 234 28 28 MET HG3 H 2.607 0.030 1 235 28 28 MET C C 176.408 0.300 1 236 28 28 MET CA C 55.467 0.300 1 237 28 28 MET CB C 35.389 0.300 1 238 28 28 MET CE C 17.306 0.300 1 239 28 28 MET CG C 32.840 0.300 1 240 28 28 MET N N 118.222 0.300 1 241 29 29 SER H H 9.527 0.030 1 242 29 29 SER HA H 5.170 0.030 1 243 29 29 SER HB2 H 4.434 0.030 2 244 29 29 SER HB3 H 4.073 0.030 2 245 29 29 SER C C 176.893 0.300 1 246 29 29 SER CA C 56.611 0.300 1 247 29 29 SER CB C 66.721 0.300 1 248 29 29 SER N N 120.080 0.300 1 249 30 30 VAL H H 9.007 0.030 1 250 30 30 VAL HA H 3.579 0.030 1 251 30 30 VAL HB H 2.369 0.030 1 252 30 30 VAL HG1 H 0.869 0.030 1 253 30 30 VAL HG2 H 0.831 0.030 1 254 30 30 VAL C C 177.825 0.300 1 255 30 30 VAL CA C 68.028 0.300 1 256 30 30 VAL CB C 31.606 0.300 1 257 30 30 VAL CG1 C 22.539 0.300 2 258 30 30 VAL CG2 C 23.465 0.300 2 259 30 30 VAL N N 123.619 0.300 1 260 31 31 TYR H H 8.964 0.030 1 261 31 31 TYR HA H 4.172 0.030 1 262 31 31 TYR HB2 H 3.338 0.030 2 263 31 31 TYR HB3 H 3.021 0.030 2 264 31 31 TYR HD1 H 6.671 0.030 1 265 31 31 TYR HD2 H 6.671 0.030 1 266 31 31 TYR HE1 H 6.499 0.030 1 267 31 31 TYR HE2 H 6.499 0.030 1 268 31 31 TYR C C 177.123 0.300 1 269 31 31 TYR CA C 63.050 0.300 1 270 31 31 TYR CB C 38.597 0.300 1 271 31 31 TYR CD1 C 133.100 0.300 1 272 31 31 TYR CD2 C 133.100 0.300 1 273 31 31 TYR CE1 C 118.514 0.300 1 274 31 31 TYR CE2 C 118.514 0.300 1 275 31 31 TYR N N 119.423 0.300 1 276 32 32 ASP H H 8.252 0.030 1 277 32 32 ASP HA H 4.355 0.030 1 278 32 32 ASP HB2 H 2.818 0.030 2 279 32 32 ASP HB3 H 2.859 0.030 2 280 32 32 ASP C C 179.316 0.300 1 281 32 32 ASP CA C 57.314 0.300 1 282 32 32 ASP CB C 41.146 0.300 1 283 32 32 ASP N N 118.165 0.300 1 284 33 33 SER H H 8.367 0.030 1 285 33 33 SER HA H 4.303 0.030 1 286 33 33 SER HB2 H 3.956 0.030 2 287 33 33 SER HB3 H 3.763 0.030 2 288 33 33 SER C C 175.438 0.300 1 289 33 33 SER CA C 61.678 0.300 1 290 33 33 SER CB C 63.426 0.300 1 291 33 33 SER N N 115.056 0.300 1 292 34 34 LEU H H 7.772 0.030 1 293 34 34 LEU HA H 4.374 0.030 1 294 34 34 LEU HB2 H 1.714 0.030 2 295 34 34 LEU HB3 H 1.792 0.030 2 296 34 34 LEU HD1 H 0.760 0.030 1 297 34 34 LEU HD2 H 0.826 0.030 1 298 34 34 LEU HG H 1.786 0.030 1 299 34 34 LEU C C 175.705 0.300 1 300 34 34 LEU CA C 55.256 0.300 1 301 34 34 LEU CB C 42.626 0.300 1 302 34 34 LEU CD1 C 24.540 0.300 2 303 34 34 LEU CD2 C 25.289 0.300 2 304 34 34 LEU CG C 28.792 0.300 1 305 34 34 LEU N N 119.422 0.300 1 306 35 35 ASP H H 7.130 0.030 1 307 35 35 ASP HA H 3.831 0.030 1 308 35 35 ASP HB2 H 2.603 0.030 2 309 35 35 ASP HB3 H 2.482 0.030 2 310 35 35 ASP C C 176.771 0.300 1 311 35 35 ASP CA C 59.214 0.300 1 312 35 35 ASP CB C 42.708 0.300 1 313 35 35 ASP N N 119.661 0.300 1 314 36 36 LYS H H 8.362 0.030 1 315 36 36 LYS HA H 3.933 0.030 1 316 36 36 LYS HB2 H 1.847 0.030 1 317 36 36 LYS HB3 H 1.847 0.030 1 318 36 36 LYS HD2 H 1.718 0.030 1 319 36 36 LYS HD3 H 1.718 0.030 1 320 36 36 LYS HE2 H 3.019 0.030 1 321 36 36 LYS HE3 H 3.019 0.030 1 322 36 36 LYS HG2 H 1.454 0.030 2 323 36 36 LYS HG3 H 1.566 0.030 2 324 36 36 LYS C C 178.274 0.300 1 325 36 36 LYS CA C 59.848 0.300 1 326 36 36 LYS CB C 31.729 0.300 1 327 36 36 LYS CD C 29.139 0.300 1 328 36 36 LYS CE C 42.297 0.300 1 329 36 36 LYS CG C 25.291 0.300 1 330 36 36 LYS N N 117.317 0.300 1 331 37 37 ALA H H 8.155 0.030 1 332 37 37 ALA HA H 3.976 0.030 1 333 37 37 ALA HB H 1.315 0.030 1 334 37 37 ALA C C 180.224 0.300 1 335 37 37 ALA CA C 54.323 0.300 1 336 37 37 ALA CB C 17.537 0.300 1 337 37 37 ALA N N 120.704 0.300 1 338 38 38 LEU H H 8.086 0.030 1 339 38 38 LEU HA H 3.976 0.030 1 340 38 38 LEU HB2 H 1.755 0.030 2 341 38 38 LEU HB3 H 1.123 0.030 2 342 38 38 LEU HD1 H 0.718 0.030 1 343 38 38 LEU HD2 H 0.682 0.030 1 344 38 38 LEU HG H 1.852 0.030 1 345 38 38 LEU C C 179.437 0.300 1 346 38 38 LEU CA C 57.631 0.300 1 347 38 38 LEU CB C 40.246 0.300 1 348 38 38 LEU CD1 C 23.290 0.300 2 349 38 38 LEU CD2 C 25.791 0.300 2 350 38 38 LEU CG C 27.041 0.300 1 351 38 38 LEU N N 115.429 0.300 1 352 39 39 LYS H H 8.428 0.030 1 353 39 39 LYS HA H 4.132 0.030 1 354 39 39 LYS HB2 H 1.837 0.030 2 355 39 39 LYS HB3 H 1.966 0.030 2 356 39 39 LYS HD2 H 1.602 0.030 2 357 39 39 LYS HD3 H 1.692 0.030 2 358 39 39 LYS HE2 H 2.987 0.030 2 359 39 39 LYS HG2 H 1.597 0.030 2 360 39 39 LYS HG3 H 1.499 0.030 2 361 39 39 LYS C C 181.836 0.300 1 362 39 39 LYS CA C 59.985 0.300 1 363 39 39 LYS CB C 32.387 0.300 1 364 39 39 LYS CD C 28.646 0.300 1 365 39 39 LYS CE C 42.544 0.300 1 366 39 39 LYS CG C 25.809 0.300 1 367 39 39 LYS N N 121.440 0.300 1 368 40 40 VAL H H 8.182 0.030 1 369 40 40 VAL HA H 4.095 0.030 1 370 40 40 VAL HB H 2.266 0.030 1 371 40 40 VAL HG1 H 1.046 0.030 1 372 40 40 VAL HG2 H 1.095 0.030 1 373 40 40 VAL CA C 64.616 0.300 1 374 40 40 VAL CB C 31.647 0.300 1 375 40 40 VAL CG1 C 20.789 0.300 2 376 40 40 VAL CG2 C 20.998 0.300 2 377 40 40 VAL N N 116.697 0.300 1 378 41 41 ARG H H 7.059 0.030 1 379 41 41 ARG HA H 4.427 0.030 1 380 41 41 ARG HB2 H 2.148 0.030 2 381 41 41 ARG HB3 H 1.537 0.030 2 382 41 41 ARG HD2 H 3.081 0.030 2 383 41 41 ARG HD3 H 3.150 0.030 2 384 41 41 ARG HG2 H 1.659 0.030 2 385 41 41 ARG HG3 H 1.767 0.030 2 386 41 41 ARG C C 175.936 0.300 1 387 41 41 ARG CA C 55.358 0.300 1 388 41 41 ARG CB C 30.578 0.300 1 389 41 41 ARG CD C 43.201 0.300 1 390 41 41 ARG CG C 28.810 0.300 1 391 41 41 ARG N N 118.880 0.300 1 392 42 42 GLY H H 7.868 0.030 1 393 42 42 GLY HA2 H 4.009 0.030 2 394 42 42 GLY HA3 H 3.837 0.030 2 395 42 42 GLY C C 174.070 0.300 1 396 42 42 GLY CA C 46.318 0.300 1 397 42 42 GLY N N 108.335 0.300 1 398 43 43 LEU H H 7.849 0.030 1 399 43 43 LEU HA H 4.547 0.030 1 400 43 43 LEU HB2 H 1.234 0.030 2 401 43 43 LEU HB3 H 1.579 0.030 2 402 43 43 LEU HD1 H 0.797 0.030 1 403 43 43 LEU HD2 H 0.797 0.030 1 404 43 43 LEU HG H 1.475 0.030 1 405 43 43 LEU C C 174.736 0.300 1 406 43 43 LEU CA C 52.986 0.300 1 407 43 43 LEU CB C 44.682 0.300 1 408 43 43 LEU CD1 C 25.809 0.300 2 409 43 43 LEU CD2 C 22.807 0.300 2 410 43 43 LEU CG C 26.791 0.300 1 411 43 43 LEU N N 119.575 0.300 1 412 44 44 ASN H H 7.611 0.030 1 413 44 44 ASN HA H 4.471 0.030 1 414 44 44 ASN HB2 H 2.775 0.030 2 415 44 44 ASN HB3 H 2.859 0.030 2 416 44 44 ASN HD21 H 6.901 0.030 2 417 44 44 ASN HD22 H 7.562 0.030 2 418 44 44 ASN C C 174.675 0.300 1 419 44 44 ASN CA C 52.617 0.300 1 420 44 44 ASN CB C 40.899 0.300 1 421 44 44 ASN N N 115.033 0.300 1 422 44 44 ASN ND2 N 113.895 0.300 1 423 45 45 GLN H H 9.560 0.030 1 424 45 45 GLN HA H 3.176 0.030 1 425 45 45 GLN HB2 H 0.407 0.030 2 426 45 45 GLN HB3 H 1.112 0.030 2 427 45 45 GLN HE21 H 7.260 0.030 2 428 45 45 GLN HE22 H 5.680 0.030 2 429 45 45 GLN HG2 H 0.900 0.030 2 430 45 45 GLN HG3 H 1.011 0.030 2 431 45 45 GLN C C 176.056 0.300 1 432 45 45 GLN CA C 59.672 0.300 1 433 45 45 GLN CB C 27.536 0.300 1 434 45 45 GLN CG C 33.544 0.300 1 435 45 45 GLN N N 122.948 0.300 1 436 45 45 GLN NE2 N 110.868 0.300 1 437 46 46 ASP H H 8.095 0.030 1 438 46 46 ASP HA H 4.469 0.030 1 439 46 46 ASP HB2 H 2.670 0.030 1 440 46 46 ASP HB3 H 2.670 0.030 1 441 46 46 ASP C C 177.462 0.300 1 442 46 46 ASP CA C 56.048 0.300 1 443 46 46 ASP CB C 40.735 0.300 1 444 46 46 ASP N N 114.604 0.300 1 445 47 47 CYS H H 7.761 0.030 1 446 47 47 CYS HA H 4.944 0.030 1 447 47 47 CYS HB2 H 3.191 0.030 2 448 47 47 CYS HB3 H 3.331 0.030 2 449 47 47 CYS C C 173.537 0.300 1 450 47 47 CYS CA C 57.631 0.300 1 451 47 47 CYS CB C 29.263 0.300 1 452 47 47 CYS N N 114.180 0.300 1 453 48 48 CYS H H 7.711 0.030 1 454 48 48 CYS HA H 5.665 0.030 1 455 48 48 CYS HB2 H 2.990 0.030 1 456 48 48 CYS HB3 H 2.990 0.030 1 457 48 48 CYS C C 172.010 0.300 1 458 48 48 CYS CA C 58.211 0.300 1 459 48 48 CYS CB C 33.127 0.300 1 460 48 48 CYS N N 117.177 0.300 1 461 49 49 VAL H H 9.166 0.030 1 462 49 49 VAL HA H 4.332 0.030 1 463 49 49 VAL HB H 1.833 0.030 1 464 49 49 VAL HG1 H 0.697 0.030 1 465 49 49 VAL HG2 H 0.695 0.030 1 466 49 49 VAL C C 171.792 0.300 1 467 49 49 VAL CA C 60.287 0.300 1 468 49 49 VAL CB C 35.471 0.300 1 469 49 49 VAL CG1 C 20.538 0.300 2 470 49 49 VAL CG2 C 21.289 0.300 2 471 49 49 VAL N N 120.260 0.300 1 472 50 50 VAL H H 7.589 0.030 1 473 50 50 VAL HA H 4.826 0.030 1 474 50 50 VAL HB H 1.256 0.030 1 475 50 50 VAL HG1 H 0.228 0.030 1 476 50 50 VAL HG2 H -0.044 0.030 1 477 50 50 VAL C C 173.367 0.300 1 478 50 50 VAL CA C 59.443 0.300 1 479 50 50 VAL CB C 32.963 0.300 1 480 50 50 VAL CG1 C 21.364 0.300 2 481 50 50 VAL CG2 C 21.873 0.300 2 482 50 50 VAL N N 123.436 0.300 1 483 51 51 TYR H H 9.402 0.030 1 484 51 51 TYR HA H 5.180 0.030 1 485 51 51 TYR HB2 H 2.586 0.030 2 486 51 51 TYR HB3 H 2.649 0.030 2 487 51 51 TYR HD1 H 6.689 0.030 1 488 51 51 TYR HD2 H 6.689 0.030 1 489 51 51 TYR HE1 H 6.594 0.030 1 490 51 51 TYR HE2 H 6.594 0.030 1 491 51 51 TYR C C 175.354 0.300 1 492 51 51 TYR CA C 55.836 0.300 1 493 51 51 TYR CB C 42.420 0.300 1 494 51 51 TYR CD1 C 132.870 0.300 1 495 51 51 TYR CD2 C 132.870 0.300 1 496 51 51 TYR CE1 C 118.643 0.300 1 497 51 51 TYR CE2 C 118.643 0.300 1 498 51 51 TYR N N 122.493 0.300 1 499 52 52 ARG H H 8.835 0.030 1 500 52 52 ARG HA H 4.826 0.030 1 501 52 52 ARG HB2 H 1.804 0.030 2 502 52 52 ARG HB3 H 1.665 0.030 2 503 52 52 ARG HD2 H 3.097 0.030 2 504 52 52 ARG HD3 H 2.976 0.030 2 505 52 52 ARG HE H 8.062 0.030 1 506 52 52 ARG HG2 H 1.632 0.030 2 507 52 52 ARG HG3 H 1.554 0.030 2 508 52 52 ARG C C 175.269 0.300 1 509 52 52 ARG CA C 54.640 0.300 1 510 52 52 ARG CB C 34.320 0.300 1 511 52 52 ARG CD C 44.498 0.300 1 512 52 52 ARG CG C 26.754 0.300 1 513 52 52 ARG N N 118.251 0.300 1 514 52 52 ARG NE N 84.539 0.300 1 515 53 53 LEU H H 9.198 0.030 1 516 53 53 LEU HA H 4.761 0.030 1 517 53 53 LEU HB2 H 1.345 0.030 2 518 53 53 LEU HB3 H 1.600 0.030 2 519 53 53 LEU HD1 H 0.708 0.030 1 520 53 53 LEU HD2 H 0.656 0.030 1 521 53 53 LEU HG H 1.410 0.030 1 522 53 53 LEU C C 176.396 0.300 1 523 53 53 LEU CA C 54.165 0.300 1 524 53 53 LEU CB C 42.503 0.300 1 525 53 53 LEU CD1 C 24.287 0.300 2 526 53 53 LEU CD2 C 24.040 0.300 2 527 53 53 LEU CG C 27.248 0.300 1 528 53 53 LEU N N 125.121 0.300 1 529 54 54 ILE H H 8.429 0.030 1 530 54 54 ILE HA H 4.310 0.030 1 531 54 54 ILE HB H 1.801 0.030 1 532 54 54 ILE HD1 H 0.842 0.030 1 533 54 54 ILE HG12 H 1.000 0.030 2 534 54 54 ILE HG13 H 1.424 0.030 2 535 54 54 ILE HG2 H 0.885 0.030 1 536 54 54 ILE C C 176.239 0.300 1 537 54 54 ILE CA C 60.534 0.300 1 538 54 54 ILE CB C 39.418 0.300 1 539 54 54 ILE CD1 C 12.888 0.300 1 540 54 54 ILE CG1 C 26.791 0.300 1 541 54 54 ILE CG2 C 17.215 0.300 1 542 54 54 ILE N N 125.153 0.300 1 543 55 55 LYS H H 9.685 0.030 1 544 55 55 LYS HA H 3.869 0.030 1 545 55 55 LYS HB2 H 1.991 0.030 2 546 55 55 LYS HB3 H 1.826 0.030 2 547 55 55 LYS HD2 H 1.697 0.030 1 548 55 55 LYS HD3 H 1.697 0.030 1 549 55 55 LYS HE2 H 3.004 0.030 1 550 55 55 LYS HE3 H 3.004 0.030 1 551 55 55 LYS HG2 H 1.439 0.030 1 552 55 55 LYS HG3 H 1.439 0.030 1 553 55 55 LYS C C 176.784 0.300 1 554 55 55 LYS CA C 57.174 0.300 1 555 55 55 LYS CB C 30.126 0.300 1 556 55 55 LYS CD C 29.386 0.300 1 557 55 55 LYS CE C 42.379 0.300 1 558 55 55 LYS CG C 25.192 0.300 1 559 55 55 LYS N N 129.542 0.300 1 560 56 56 GLY H H 8.466 0.030 1 561 56 56 GLY HA2 H 4.127 0.030 2 562 56 56 GLY HA3 H 3.486 0.030 2 563 56 56 GLY C C 173.561 0.300 1 564 56 56 GLY CA C 45.403 0.300 1 565 56 56 GLY N N 102.792 0.300 1 566 57 57 ARG H H 7.927 0.030 1 567 57 57 ARG HA H 4.551 0.030 1 568 57 57 ARG HB2 H 1.791 0.030 1 569 57 57 ARG HB3 H 1.791 0.030 1 570 57 57 ARG HD2 H 3.186 0.030 1 571 57 57 ARG HD3 H 3.186 0.030 1 572 57 57 ARG HG2 H 1.609 0.030 1 573 57 57 ARG HG3 H 1.609 0.030 1 574 57 57 ARG C C 176.407 0.300 1 575 57 57 ARG CA C 54.675 0.300 1 576 57 57 ARG CB C 31.706 0.300 1 577 57 57 ARG CD C 43.366 0.300 1 578 57 57 ARG CG C 27.041 0.300 1 579 57 57 ARG N N 120.786 0.300 1 580 58 58 LYS H H 8.914 0.030 1 581 58 58 LYS HA H 4.278 0.030 1 582 58 58 LYS HB2 H 1.407 0.030 1 583 58 58 LYS HB3 H 1.407 0.030 1 584 58 58 LYS HD2 H 1.116 0.030 2 585 58 58 LYS HD3 H 1.072 0.030 2 586 58 58 LYS HE2 H 2.053 0.030 2 587 58 58 LYS HE3 H 1.828 0.030 2 588 58 58 LYS HG2 H 1.067 0.030 2 589 58 58 LYS HG3 H 0.800 0.030 2 590 58 58 LYS C C 176.263 0.300 1 591 58 58 LYS CA C 57.895 0.300 1 592 58 58 LYS CB C 32.428 0.300 1 593 58 58 LYS CD C 29.543 0.300 1 594 58 58 LYS CE C 40.839 0.300 1 595 58 58 LYS CG C 25.356 0.300 1 596 58 58 LYS N N 129.032 0.300 1 597 59 59 THR H H 9.338 0.030 1 598 59 59 THR HA H 4.708 0.030 1 599 59 59 THR HB H 4.003 0.030 1 600 59 59 THR HG2 H 1.266 0.030 1 601 59 59 THR C C 173.936 0.300 1 602 59 59 THR CA C 62.012 0.300 1 603 59 59 THR CB C 71.327 0.300 1 604 59 59 THR CG2 C 20.504 0.300 1 605 59 59 THR N N 123.673 0.300 1 606 60 60 VAL H H 9.157 0.030 1 607 60 60 VAL HA H 3.761 0.030 1 608 60 60 VAL HB H 1.927 0.030 1 609 60 60 VAL HG1 H 0.755 0.030 1 610 60 60 VAL HG2 H 0.896 0.030 1 611 60 60 VAL C C 175.669 0.300 1 612 60 60 VAL CA C 64.510 0.300 1 613 60 60 VAL CB C 31.976 0.300 1 614 60 60 VAL CG1 C 20.538 0.300 2 615 60 60 VAL CG2 C 22.642 0.300 2 616 60 60 VAL N N 130.852 0.300 1 617 61 61 THR H H 8.668 0.030 1 618 61 61 THR HA H 4.359 0.030 1 619 61 61 THR HB H 3.450 0.030 1 620 61 61 THR HG2 H 0.944 0.030 1 621 61 61 THR C C 171.634 0.300 1 622 61 61 THR CA C 60.974 0.300 1 623 61 61 THR CB C 71.285 0.300 1 624 61 61 THR CG2 C 19.764 0.300 1 625 61 61 THR N N 125.375 0.300 1 626 62 62 ALA H H 8.540 0.030 1 627 62 62 ALA HA H 4.168 0.030 1 628 62 62 ALA HB H 1.501 0.030 1 629 62 62 ALA C C 179.340 0.300 1 630 62 62 ALA CA C 52.194 0.300 1 631 62 62 ALA CB C 19.194 0.300 1 632 62 62 ALA N N 128.978 0.300 1 633 63 63 TRP H H 8.749 0.030 1 634 63 63 TRP HA H 4.301 0.030 1 635 63 63 TRP HB2 H 3.222 0.030 2 636 63 63 TRP HB3 H 3.508 0.030 2 637 63 63 TRP HD1 H 7.588 0.030 1 638 63 63 TRP HE1 H 10.042 0.030 1 639 63 63 TRP HE3 H 7.529 0.030 1 640 63 63 TRP HH2 H 6.750 0.030 1 641 63 63 TRP HZ2 H 7.300 0.030 1 642 63 63 TRP HZ3 H 6.830 0.030 1 643 63 63 TRP C C 176.093 0.300 1 644 63 63 TRP CA C 60.481 0.300 1 645 63 63 TRP CB C 30.520 0.300 1 646 63 63 TRP CD1 C 128.232 0.300 1 647 63 63 TRP CE3 C 120.091 0.300 1 648 63 63 TRP CH2 C 123.833 0.300 1 649 63 63 TRP CZ2 C 115.576 0.300 1 650 63 63 TRP CZ3 C 121.634 0.300 1 651 63 63 TRP N N 121.101 0.300 1 652 63 63 TRP NE1 N 129.403 0.300 1 653 64 64 ASP H H 8.245 0.030 1 654 64 64 ASP HA H 4.761 0.030 1 655 64 64 ASP HB2 H 2.912 0.030 2 656 64 64 ASP HB3 H 2.658 0.030 2 657 64 64 ASP C C 176.081 0.300 1 658 64 64 ASP CA C 53.514 0.300 1 659 64 64 ASP CB C 39.871 0.300 1 660 64 64 ASP N N 112.221 0.300 1 661 65 65 THR H H 7.391 0.030 1 662 65 65 THR HA H 4.078 0.030 1 663 65 65 THR HB H 3.966 0.030 1 664 65 65 THR HG2 H 1.277 0.030 1 665 65 65 THR C C 173.113 0.300 1 666 65 65 THR CA C 63.155 0.300 1 667 65 65 THR CB C 70.303 0.300 1 668 65 65 THR CG2 C 21.329 0.300 1 669 65 65 THR N N 116.489 0.300 1 670 66 66 ALA H H 8.441 0.030 1 671 66 66 ALA HA H 4.417 0.030 1 672 66 66 ALA HB H 1.403 0.030 1 673 66 66 ALA C C 177.716 0.300 1 674 66 66 ALA CA C 52.863 0.300 1 675 66 66 ALA CB C 18.900 0.300 1 676 66 66 ALA N N 128.454 0.300 1 677 67 67 ILE H H 8.232 0.030 1 678 67 67 ILE HA H 4.229 0.030 1 679 67 67 ILE HB H 1.392 0.030 1 680 67 67 ILE HD1 H 0.804 0.030 1 681 67 67 ILE HG12 H 1.429 0.030 1 682 67 67 ILE HG13 H 1.429 0.030 1 683 67 67 ILE HG2 H 0.958 0.030 1 684 67 67 ILE C C 175.948 0.300 1 685 67 67 ILE CA C 61.115 0.300 1 686 67 67 ILE CB C 40.548 0.300 1 687 67 67 ILE CD1 C 14.802 0.300 1 688 67 67 ILE CG1 C 29.722 0.300 1 689 67 67 ILE CG2 C 17.818 0.300 1 690 67 67 ILE N N 120.724 0.300 1 691 68 68 ALA H H 8.750 0.030 1 692 68 68 ALA HA H 4.074 0.030 1 693 68 68 ALA HB H 1.405 0.030 1 694 68 68 ALA CA C 56.893 0.300 1 695 68 68 ALA CB C 15.793 0.300 1 696 68 68 ALA N N 126.319 0.300 1 697 69 69 PRO HA H 4.487 0.030 1 698 69 69 PRO HB2 H 1.724 0.030 2 699 69 69 PRO HB3 H 2.364 0.030 2 700 69 69 PRO HD2 H 3.581 0.030 2 701 69 69 PRO HD3 H 3.429 0.030 2 702 69 69 PRO HG2 H 1.857 0.030 2 703 69 69 PRO HG3 H 1.961 0.030 2 704 69 69 PRO CA C 64.798 0.300 1 705 69 69 PRO CB C 31.630 0.300 1 706 69 69 PRO CD C 50.575 0.300 1 707 69 69 PRO CG C 27.792 0.300 1 708 70 70 LEU H H 7.059 0.030 1 709 70 70 LEU HA H 4.231 0.030 1 710 70 70 LEU HB2 H 1.535 0.030 2 711 70 70 LEU HB3 H 1.927 0.030 2 712 70 70 LEU HD1 H 0.704 0.030 1 713 70 70 LEU HD2 H 0.804 0.030 1 714 70 70 LEU HG H 1.615 0.030 1 715 70 70 LEU CA C 53.825 0.300 1 716 70 70 LEU CB C 40.548 0.300 1 717 70 70 LEU CD1 C 22.634 0.300 2 718 70 70 LEU CG C 26.996 0.300 1 719 71 71 ASP H H 8.785 0.030 1 720 71 71 ASP HA H 4.026 0.030 1 721 71 71 ASP HB2 H 2.675 0.030 2 722 71 71 ASP HB3 H 2.780 0.030 2 723 71 71 ASP CA C 56.226 0.300 1 724 71 71 ASP CB C 41.717 0.300 1 725 72 72 GLY H H 8.782 0.030 1 726 72 72 GLY HA2 H 3.890 0.030 2 727 72 72 GLY HA3 H 4.307 0.030 2 728 72 72 GLY CA C 45.800 0.300 1 729 72 72 GLY N N 115.447 0.300 1 730 73 73 GLU H H 8.316 0.030 1 731 73 73 GLU HA H 4.554 0.030 1 732 73 73 GLU HB2 H 2.201 0.030 1 733 73 73 GLU HB3 H 2.201 0.030 1 734 73 73 GLU HG2 H 2.148 0.030 2 735 73 73 GLU HG3 H 2.230 0.030 2 736 73 73 GLU CA C 56.166 0.300 1 737 73 73 GLU CB C 30.793 0.300 1 738 73 73 GLU CG C 37.046 0.300 1 739 73 73 GLU N N 117.977 0.300 1 740 74 74 GLU H H 8.532 0.030 1 741 74 74 GLU HA H 5.318 0.030 1 742 74 74 GLU HB2 H 2.026 0.030 1 743 74 74 GLU HB3 H 2.026 0.030 1 744 74 74 GLU HG2 H 2.408 0.030 2 745 74 74 GLU HG3 H 2.178 0.030 2 746 74 74 GLU C C 175.317 0.300 1 747 74 74 GLU CA C 54.816 0.300 1 748 74 74 GLU CB C 32.544 0.300 1 749 74 74 GLU CG C 37.280 0.300 1 750 75 75 LEU H H 9.000 0.030 1 751 75 75 LEU HA H 5.267 0.030 1 752 75 75 LEU HB2 H 1.239 0.030 2 753 75 75 LEU HB3 H 1.632 0.030 2 754 75 75 LEU HD1 H 0.720 0.030 1 755 75 75 LEU HD2 H 0.773 0.030 1 756 75 75 LEU HG H 1.566 0.030 1 757 75 75 LEU C C 175.414 0.300 1 758 75 75 LEU CA C 52.757 0.300 1 759 75 75 LEU CB C 44.800 0.300 1 760 75 75 LEU CD1 C 23.290 0.300 2 761 75 75 LEU CD2 C 23.290 0.300 2 762 75 75 LEU CG C 26.791 0.300 1 763 75 75 LEU N N 121.769 0.300 1 764 76 76 ILE H H 9.155 0.030 1 765 76 76 ILE HA H 4.804 0.030 1 766 76 76 ILE HB H 1.560 0.030 1 767 76 76 ILE HD1 H 0.715 0.030 1 768 76 76 ILE HG12 H 1.498 0.030 2 769 76 76 ILE HG13 H 1.005 0.030 2 770 76 76 ILE HG2 H 0.899 0.030 1 771 76 76 ILE C C 174.506 0.300 1 772 76 76 ILE CA C 60.604 0.300 1 773 76 76 ILE CB C 41.798 0.300 1 774 76 76 ILE CD1 C 14.684 0.300 1 775 76 76 ILE CG1 C 28.152 0.300 1 776 76 76 ILE CG2 C 18.284 0.300 1 777 76 76 ILE N N 121.680 0.300 1 778 77 77 VAL H H 8.907 0.030 1 779 77 77 VAL HA H 4.944 0.030 1 780 77 77 VAL HB H 2.084 0.030 1 781 77 77 VAL HG1 H 0.926 0.030 1 782 77 77 VAL HG2 H 0.826 0.030 1 783 77 77 VAL C C 175.160 0.300 1 784 77 77 VAL CA C 61.009 0.300 1 785 77 77 VAL CB C 33.539 0.300 1 786 77 77 VAL CG1 C 21.491 0.300 2 787 77 77 VAL CG2 C 22.039 0.300 2 788 77 77 VAL N N 126.942 0.300 1 789 78 78 GLU H H 8.966 0.030 1 790 78 78 GLU HA H 4.858 0.030 1 791 78 78 GLU HB2 H 2.127 0.030 2 792 78 78 GLU HB3 H 1.848 0.030 2 793 78 78 GLU HG2 H 2.268 0.030 1 794 78 78 GLU HG3 H 2.268 0.030 1 795 78 78 GLU C C 175.414 0.300 1 796 78 78 GLU CA C 54.129 0.300 1 797 78 78 GLU CB C 33.950 0.300 1 798 78 78 GLU CG C 36.705 0.300 1 799 78 78 GLU N N 125.270 0.300 1 800 79 79 VAL H H 8.647 0.030 1 801 79 79 VAL HA H 4.600 0.030 1 802 79 79 VAL HB H 2.073 0.030 1 803 79 79 VAL HG1 H 1.056 0.030 1 804 79 79 VAL HG2 H 1.056 0.030 1 805 79 79 VAL C C 176.844 0.300 1 806 79 79 VAL CA C 62.328 0.300 1 807 79 79 VAL CB C 32.780 0.300 1 808 79 79 VAL CG1 C 21.738 0.300 2 809 79 79 VAL CG2 C 21.738 0.300 2 810 79 79 VAL N N 121.020 0.300 1 811 80 80 LEU H H 8.646 0.030 1 812 80 80 LEU HA H 4.388 0.030 1 813 80 80 LEU HB2 H 1.574 0.030 2 814 80 80 LEU HD1 H 0.894 0.030 1 815 80 80 LEU HD2 H 0.885 0.030 1 816 80 80 LEU HG H 1.459 0.030 1 817 80 80 LEU C C 177.074 0.300 1 818 80 80 LEU CA C 55.397 0.300 1 819 80 80 LEU CB C 42.914 0.300 1 820 80 80 LEU CD1 C 25.192 0.300 2 821 80 80 LEU CD2 C 23.540 0.300 2 822 80 80 LEU CG C 27.248 0.300 1 823 80 80 LEU N N 128.250 0.300 1 824 81 81 SER H H 8.393 0.030 1 825 81 81 SER HA H 4.557 0.030 1 826 81 81 SER HB2 H 3.901 0.030 2 827 81 81 SER C C 174.360 0.300 1 828 81 81 SER CA C 58.194 0.300 1 829 81 81 SER CB C 64.172 0.300 1 830 81 81 SER N N 116.956 0.300 1 831 82 82 GLY H H 8.254 0.030 1 832 82 82 GLY C C 171.828 0.300 1 833 82 82 GLY CA C 44.752 0.300 1 834 82 82 GLY N N 110.590 0.300 1 835 83 83 PRO HA H 4.503 0.030 1 836 83 83 PRO HB2 H 1.988 0.030 2 837 83 83 PRO HB3 H 2.316 0.030 2 838 83 83 PRO HD2 H 3.654 0.030 2 839 83 83 PRO HG2 H 2.030 0.030 2 840 83 83 PRO C C 177.450 0.300 1 841 83 83 PRO CA C 63.331 0.300 1 842 83 83 PRO CB C 32.294 0.300 1 843 83 83 PRO CD C 49.895 0.300 1 844 83 83 PRO CG C 27.269 0.300 1 845 84 84 SER H H 8.575 0.030 1 846 84 84 SER HA H 4.525 0.030 1 847 84 84 SER HB2 H 3.888 0.030 2 848 84 84 SER HB3 H 3.918 0.030 2 849 84 84 SER C C 174.736 0.300 1 850 84 84 SER CA C 58.440 0.300 1 851 84 84 SER CB C 63.884 0.300 1 852 84 84 SER N N 116.375 0.300 1 853 85 85 SER H H 8.346 0.030 1 854 85 85 SER C C 173.960 0.300 1 855 85 85 SER N N 117.877 0.300 1 stop_ save_