data_17276 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Unbound TbRI-ED ; _BMRB_accession_number 17276 _BMRB_flat_file_name bmr17276.str _Entry_type original _Submission_date 2010-11-02 _Accession_date 2010-11-02 _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 Zuniga Jorge E. . 2 Ilangovan Udayar . . 3 Pardeep Mahlawat . . 4 Hinck Cynthia . . 5 Huang Tao . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 437 "13C chemical shifts" 247 "15N chemical shifts" 85 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-10-28 original author . stop_ _Original_release_date 2011-10-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The TR-I pre-helix extension is structurally ordered in the unbound form and its flanking prolines are essential for binding.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21821041 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zuniga Jorge E. . 2 Ilangovan Udayar . . 3 Mahlawat Pardeep . . 4 Hinck Cynthia S. . 5 Huang Tao . . 6 Groppe Jay C. . 7 McEwen Donald G. . 8 Hinck Andrew P. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 412 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 601 _Page_last 618 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'unbound Alk5 ectodomain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'unbound Alk5 ectodomain' $TbRI 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_TbRI _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TbRI _Molecular_mass 9465.8 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 87 _Mol_residue_sequence ; GSATALQCFCHLCTKDNFTC VTDGLCFVSVTETTDKVIHN SMCIAEIDLIPRDRPFVCAP SSKTGSVTTTYCCNQDHCNK IELPTTV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 5 GLY 2 6 SER 3 7 ALA 4 8 THR 5 9 ALA 6 10 LEU 7 11 GLN 8 12 CYS 9 13 PHE 10 14 CYS 11 15 HIS 12 16 LEU 13 17 CYS 14 18 THR 15 19 LYS 16 20 ASP 17 21 ASN 18 22 PHE 19 23 THR 20 24 CYS 21 25 VAL 22 26 THR 23 27 ASP 24 28 GLY 25 29 LEU 26 30 CYS 27 31 PHE 28 32 VAL 29 33 SER 30 34 VAL 31 35 THR 32 36 GLU 33 37 THR 34 38 THR 35 39 ASP 36 40 LYS 37 41 VAL 38 42 ILE 39 43 HIS 40 44 ASN 41 45 SER 42 46 MET 43 47 CYS 44 48 ILE 45 49 ALA 46 50 GLU 47 51 ILE 48 52 ASP 49 53 LEU 50 54 ILE 51 55 PRO 52 56 ARG 53 57 ASP 54 58 ARG 55 59 PRO 56 60 PHE 57 61 VAL 58 62 CYS 59 63 ALA 60 64 PRO 61 65 SER 62 66 SER 63 67 LYS 64 68 THR 65 69 GLY 66 70 SER 67 71 VAL 68 72 THR 69 73 THR 70 74 THR 71 75 TYR 72 76 CYS 73 77 CYS 74 78 ASN 75 79 GLN 76 80 ASP 77 81 HIS 78 82 CYS 79 83 ASN 80 84 LYS 81 85 ILE 82 86 GLU 83 87 LEU 84 88 PRO 85 89 THR 86 90 THR 87 91 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-13 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 2L5S "Solution Structure Of The Extracellular Domain Of The Tgf-Beta Type I Receptor" 100.00 88 100.00 100.00 5.63e-55 PDB 2PJY "Structural Basis For Cooperative Assembly Of The Tgf-Beta Signaling Complex" 90.80 79 98.73 98.73 2.94e-48 PDB 3KFD "Ternary Complex Of Tgf-B1 Reveals Isoform-Specific Ligand Re And Receptor Recruitment In The Superfamily" 97.70 85 100.00 100.00 2.19e-53 DBJ BAD91020 "transforming growth factor, beta receptor 1 [Sus scrofa]" 96.55 499 97.62 97.62 3.56e-50 DBJ BAD91021 "transforming growth factor, beta receptor 1 [Sus scrofa]" 96.55 503 97.62 97.62 4.56e-50 DBJ BAD91022 "transforming growth factor, beta receptor 1 [Sus scrofa]" 96.55 499 97.62 97.62 3.49e-50 DBJ BAD91023 "transforming growth factor, beta receptor 1 [Sus scrofa]" 96.55 503 97.62 97.62 4.47e-50 DBJ BAG10679 "TGF-beta receptor type-1 precursor [synthetic construct]" 98.85 503 98.84 98.84 4.58e-52 EMBL CAF02096 "transforming growth factor receptor beta 1 [Homo sapiens]" 97.70 507 98.82 98.82 1.81e-51 EMBL CAF02097 "transforming growth factor beta receptor 1 [Homo sapiens]" 63.22 95 100.00 100.00 1.51e-30 GB AAA16073 "activin receptor-like kinase [Homo sapiens]" 98.85 503 98.84 98.84 4.58e-52 GB AAA80265 "TGF-b type I receptor, partial [Mustela sp.]" 86.21 460 100.00 100.00 1.07e-44 GB AAC08998 "TGF-beta type I receptor [Homo sapiens]" 98.85 503 98.84 98.84 4.58e-52 GB AAD02042 "transforming growth factor-beta type I receptor [Homo sapiens]" 98.85 503 98.84 98.84 4.58e-52 GB AAH71181 "TGFBR1 protein [Homo sapiens]" 96.55 426 100.00 100.00 9.38e-54 REF NP_001033728 "TGF-beta receptor type-1 precursor [Sus scrofa]" 96.55 503 97.62 97.62 4.47e-50 REF NP_001124388 "TGF-beta receptor type-1 isoform 2 precursor [Homo sapiens]" 96.55 426 100.00 100.00 9.38e-54 REF NP_001293139 "TGF-beta receptor type-1 isoform 3 precursor [Homo sapiens]" 97.70 507 98.82 98.82 1.81e-51 REF NP_004603 "TGF-beta receptor type-1 isoform 1 precursor [Homo sapiens]" 98.85 503 98.84 98.84 4.58e-52 REF XP_001112590 "PREDICTED: TGF-beta receptor type-1-like isoform 1 [Macaca mulatta]" 96.55 426 100.00 100.00 1.18e-53 SP P36897 "RecName: Full=TGF-beta receptor type-1; Short=TGFR-1; AltName: Full=Activin A receptor type II-like protein kinase of 53kD; Alt" 98.85 503 98.84 98.84 4.58e-52 SP Q5CD18 "RecName: Full=TGF-beta receptor type-1; Short=TGFR-1; AltName: Full=TGF-beta type I receptor; AltName: Full=Transforming growth" 96.55 503 97.62 97.62 4.47e-50 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TbRI 'E. coli' 562 bacteria . Escherichia coli 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 $TbRI 'recombinant technology' . Escherichia coli . pET15b 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 $TbRI 1 mM '[U-100% 13C; U-100% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' 'Sodium phosphate' 25 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' 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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.025 . M pH 7.2 . pH pressure 1 . atm temperature 300 . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 $entry_citation $entry_citation 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' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'unbound Alk5 ectodomain' _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 6 2 SER HA H 4.484 1.000 1 2 6 2 SER HB2 H 3.864 0.880 2 3 6 2 SER HB3 H 3.882 0.880 2 4 6 2 SER CA C 58.213 1.000 1 5 6 2 SER CB C 63.977 1.000 1 6 7 3 ALA H H 8.513 1.000 1 7 7 3 ALA HA H 4.393 1.000 1 8 7 3 ALA HB H 1.415 0.440 1 9 7 3 ALA CA C 52.583 1.000 1 10 7 3 ALA CB C 19.289 1.000 1 11 7 3 ALA N N 126.161 1.000 1 12 8 4 THR H H 8.119 1.000 1 13 8 4 THR HA H 4.167 0.880 1 14 8 4 THR HG2 H 0.884 0.880 1 15 8 4 THR CA C 61.593 1.000 1 16 8 4 THR CB C 69.652 1.000 1 17 8 4 THR CG2 C 21.754 1.000 1 18 8 4 THR N N 114.205 1.000 1 19 9 5 ALA H H 8.125 1.000 1 20 9 5 ALA HA H 4.348 1.000 1 21 9 5 ALA HB H 1.216 0.440 1 22 9 5 ALA CA C 51.910 1.000 1 23 9 5 ALA CB C 19.445 1.000 1 24 9 5 ALA N N 127.885 1.000 1 25 10 6 LEU H H 8.250 1.000 1 26 10 6 LEU HA H 4.370 1.000 1 27 10 6 LEU HB2 H 1.247 0.880 2 28 10 6 LEU HB3 H 1.556 0.880 2 29 10 6 LEU HD1 H 0.700 0.440 2 30 10 6 LEU HG H 0.734 1.000 1 31 10 6 LEU CA C 54.663 1.000 1 32 10 6 LEU CB C 43.481 1.000 1 33 10 6 LEU CD1 C 22.718 1.000 2 34 10 6 LEU CD2 C 19.645 1.000 2 35 10 6 LEU CG C 26.631 1.000 1 36 10 6 LEU N N 125.781 1.000 1 37 11 7 GLN H H 8.288 1.000 1 38 11 7 GLN HA H 5.047 1.000 1 39 11 7 GLN HB2 H 1.445 0.880 2 40 11 7 GLN HB3 H 1.673 0.880 2 41 11 7 GLN HE21 H 6.741 0.880 2 42 11 7 GLN HE22 H 7.445 0.880 2 43 11 7 GLN HG2 H 1.993 0.880 2 44 11 7 GLN HG3 H 2.355 0.880 2 45 11 7 GLN CA C 53.917 1.000 1 46 11 7 GLN CB C 31.222 1.000 1 47 11 7 GLN CG C 34.502 1.000 1 48 11 7 GLN N N 123.262 1.000 1 49 11 7 GLN NE2 N 111.659 1.000 1 50 12 8 CYS H H 9.109 1.000 1 51 12 8 CYS HA H 4.864 1.000 1 52 12 8 CYS HB2 H 3.088 0.440 2 53 12 8 CYS HB3 H 3.010 0.440 2 54 12 8 CYS CA C 51.117 1.000 1 55 12 8 CYS CB C 40.506 1.000 1 56 12 8 CYS N N 119.500 1.000 1 57 13 9 PHE H H 9.480 1.000 1 58 13 9 PHE HA H 5.006 1.000 1 59 13 9 PHE HB2 H 2.814 0.880 2 60 13 9 PHE HB3 H 2.980 0.880 2 61 13 9 PHE HD1 H 7.377 0.440 3 62 13 9 PHE HD2 H 7.377 0.440 3 63 13 9 PHE HE1 H 7.143 0.440 3 64 13 9 PHE HE2 H 7.143 0.440 3 65 13 9 PHE CA C 59.027 1.000 1 66 13 9 PHE CB C 39.521 1.000 1 67 13 9 PHE N N 122.160 1.000 1 68 14 10 CYS H H 7.810 1.000 1 69 14 10 CYS HA H 4.708 1.000 1 70 14 10 CYS HB2 H 2.189 0.880 2 71 14 10 CYS HB3 H 3.382 0.880 2 72 14 10 CYS CA C 51.999 1.000 1 73 14 10 CYS CB C 40.816 1.000 1 74 14 10 CYS N N 123.438 1.000 1 75 15 11 HIS H H 8.388 1.000 1 76 15 11 HIS HA H 4.200 0.880 1 77 15 11 HIS HB2 H 3.193 0.880 2 78 15 11 HIS HB3 H 3.307 0.880 2 79 15 11 HIS HD2 H 7.160 0.880 1 80 15 11 HIS CA C 61.545 1.000 1 81 15 11 HIS CB C 31.273 1.000 1 82 15 11 HIS N N 128.559 1.000 1 83 16 12 LEU H H 7.975 1.000 1 84 16 12 LEU HA H 4.526 1.000 1 85 16 12 LEU HB2 H 1.654 0.880 2 86 16 12 LEU HB3 H 1.688 0.880 2 87 16 12 LEU HD1 H 0.870 0.440 2 88 16 12 LEU HD2 H 0.910 0.440 2 89 16 12 LEU HG H 1.222 1.000 1 90 16 12 LEU CA C 54.355 1.000 1 91 16 12 LEU CB C 41.309 1.000 1 92 16 12 LEU CD1 C 22.506 0.880 2 93 16 12 LEU CD2 C 25.206 0.880 2 94 16 12 LEU CG C 26.958 0.880 1 95 16 12 LEU N N 114.811 1.000 1 96 17 13 CYS H H 7.724 1.000 1 97 17 13 CYS HA H 4.990 0.880 1 98 17 13 CYS HB2 H 3.000 1.000 2 99 17 13 CYS HB3 H 2.806 1.000 2 100 17 13 CYS CA C 58.907 1.000 1 101 17 13 CYS CB C 32.368 1.000 1 102 17 13 CYS N N 122.347 1.000 1 103 18 14 THR H H 7.992 1.000 1 104 18 14 THR HA H 2.931 1.000 1 105 18 14 THR HB H 4.097 1.000 1 106 18 14 THR HG2 H 1.280 0.440 1 107 18 14 THR CA C 64.578 1.000 1 108 18 14 THR CB C 68.264 1.000 1 109 18 14 THR CG2 C 21.517 1.000 1 110 18 14 THR N N 114.668 1.000 1 111 19 15 LYS HA H 4.203 1.000 1 112 19 15 LYS HB2 H 1.710 0.880 2 113 19 15 LYS HB3 H 1.810 0.880 2 114 19 15 LYS HD2 H 1.612 0.440 2 115 19 15 LYS HD3 H 1.612 0.440 2 116 19 15 LYS HE2 H 2.943 0.440 2 117 19 15 LYS HE3 H 2.943 0.440 2 118 19 15 LYS HG2 H 1.390 0.880 2 119 19 15 LYS HG3 H 1.340 0.880 2 120 19 15 LYS CA C 57.134 1.000 1 121 19 15 LYS CB C 31.911 1.000 1 122 19 15 LYS CD C 28.902 1.000 1 123 19 15 LYS CE C 42.096 1.000 1 124 19 15 LYS CG C 24.820 1.000 1 125 20 16 ASP H H 6.943 1.000 1 126 20 16 ASP HA H 4.956 1.000 1 127 20 16 ASP HB2 H 2.195 1.000 2 128 20 16 ASP HB3 H 3.027 1.000 2 129 20 16 ASP CA C 53.027 1.000 1 130 20 16 ASP CB C 42.121 1.000 1 131 20 16 ASP N N 118.494 1.000 1 132 21 17 ASN H H 8.253 1.000 1 133 21 17 ASN HA H 4.093 1.000 1 134 21 17 ASN HB2 H 3.106 0.440 2 135 21 17 ASN HB3 H 2.608 0.440 2 136 21 17 ASN HD21 H 6.811 0.880 2 137 21 17 ASN HD22 H 7.617 0.880 2 138 21 17 ASN CA C 54.471 1.000 1 139 21 17 ASN CB C 36.868 1.000 1 140 21 17 ASN N N 116.554 1.000 1 141 21 17 ASN ND2 N 112.775 1.000 1 142 22 18 PHE H H 7.587 1.000 1 143 22 18 PHE HA H 4.089 1.000 1 144 22 18 PHE HB2 H 3.131 0.880 2 145 22 18 PHE HB3 H 3.174 0.880 2 146 22 18 PHE HD1 H 7.211 0.440 3 147 22 18 PHE HD2 H 7.211 0.440 3 148 22 18 PHE HE1 H 7.360 0.440 3 149 22 18 PHE HE2 H 7.360 0.440 3 150 22 18 PHE CA C 59.950 1.000 1 151 22 18 PHE CB C 35.448 1.000 1 152 22 18 PHE N N 109.481 1.000 1 153 23 19 THR H H 7.209 1.000 1 154 23 19 THR HA H 5.614 1.000 1 155 23 19 THR HB H 4.101 1.000 1 156 23 19 THR HG2 H 1.282 0.440 1 157 23 19 THR CA C 60.661 1.000 1 158 23 19 THR CB C 73.434 1.000 1 159 23 19 THR CG2 C 21.507 1.000 1 160 23 19 THR N N 112.053 1.000 1 161 24 20 CYS H H 8.912 1.000 1 162 24 20 CYS HA H 4.891 1.000 1 163 24 20 CYS HB2 H 3.390 0.880 2 164 24 20 CYS HB3 H 3.532 0.880 2 165 24 20 CYS CA C 53.077 1.000 1 166 24 20 CYS CB C 47.309 1.000 1 167 24 20 CYS N N 118.439 1.000 1 168 25 21 VAL H H 8.489 1.000 1 169 25 21 VAL HA H 5.256 1.000 1 170 25 21 VAL HB H 1.787 1.000 1 171 25 21 VAL HG1 H 0.824 0.440 2 172 25 21 VAL HG2 H 0.790 0.440 2 173 25 21 VAL CA C 59.793 1.000 1 174 25 21 VAL CB C 33.563 1.000 1 175 25 21 VAL CG1 C 20.825 0.880 2 176 25 21 VAL CG2 C 21.359 0.880 2 177 25 21 VAL N N 120.543 1.000 1 178 26 22 THR H H 9.252 1.000 1 179 26 22 THR HA H 4.844 1.000 1 180 26 22 THR HB H 3.657 1.000 1 181 26 22 THR HG2 H 0.875 0.440 1 182 26 22 THR CA C 59.641 1.000 1 183 26 22 THR CB C 70.799 1.000 1 184 26 22 THR CG2 C 19.073 1.000 1 185 26 22 THR N N 121.519 1.000 1 186 27 23 ASP H H 8.087 1.000 1 187 27 23 ASP HA H 4.798 1.000 1 188 27 23 ASP HB2 H 2.621 0.880 2 189 27 23 ASP HB3 H 3.040 0.880 2 190 27 23 ASP CA C 52.503 1.000 1 191 27 23 ASP CB C 40.830 1.000 1 192 27 23 ASP N N 121.529 1.000 1 193 28 24 GLY H H 8.336 1.000 1 194 28 24 GLY HA2 H 4.142 0.440 2 195 28 24 GLY HA3 H 4.142 0.440 2 196 28 24 GLY CA C 44.638 1.000 1 197 28 24 GLY N N 112.506 1.000 1 198 29 25 LEU H H 8.788 1.000 1 199 29 25 LEU HA H 4.668 1.000 1 200 29 25 LEU HB2 H 1.668 0.880 2 201 29 25 LEU HB3 H 1.399 0.880 2 202 29 25 LEU HD1 H 0.840 0.440 2 203 29 25 LEU HG H 1.511 0.880 1 204 29 25 LEU CA C 53.424 1.000 1 205 29 25 LEU CB C 46.986 1.000 1 206 29 25 LEU CG C 26.417 1.000 1 207 29 25 LEU N N 124.333 1.000 1 208 30 26 CYS H H 8.346 1.000 1 209 30 26 CYS HA H 5.356 1.000 1 210 30 26 CYS HB2 H 2.952 0.880 2 211 30 26 CYS HB3 H 3.026 0.880 2 212 30 26 CYS CA C 52.024 1.000 1 213 30 26 CYS CB C 36.674 1.000 1 214 30 26 CYS N N 115.400 1.000 1 215 31 27 PHE H H 8.743 1.000 1 216 31 27 PHE HA H 5.575 1.000 1 217 31 27 PHE HB2 H 2.848 0.880 2 218 31 27 PHE HB3 H 2.922 0.880 2 219 31 27 PHE HD1 H 7.066 0.880 3 220 31 27 PHE HD2 H 7.066 0.880 3 221 31 27 PHE HE1 H 7.244 0.880 3 222 31 27 PHE HE2 H 7.244 0.880 3 223 31 27 PHE CA C 56.596 1.000 1 224 31 27 PHE CB C 43.879 1.000 1 225 31 27 PHE N N 122.033 1.000 1 226 32 28 VAL H H 8.572 1.000 1 227 32 28 VAL HA H 5.358 1.000 1 228 32 28 VAL HB H 2.304 1.000 1 229 32 28 VAL HG1 H 0.955 0.440 2 230 32 28 VAL HG2 H 0.783 0.440 2 231 32 28 VAL CA C 59.927 1.000 1 232 32 28 VAL CB C 34.323 1.000 1 233 32 28 VAL CG1 C 21.661 1.000 2 234 32 28 VAL CG2 C 19.590 1.000 2 235 32 28 VAL N N 130.788 1.000 1 236 33 29 SER H H 8.764 1.000 1 237 33 29 SER HA H 5.275 1.000 1 238 33 29 SER HB2 H 3.696 0.880 2 239 33 29 SER HB3 H 3.764 0.880 2 240 33 29 SER CA C 55.262 1.000 1 241 33 29 SER CB C 66.724 1.000 1 242 33 29 SER N N 119.458 1.000 1 243 34 30 VAL H H 8.672 1.000 1 244 34 30 VAL HA H 4.750 1.000 1 245 34 30 VAL HB H 1.879 1.000 1 246 34 30 VAL HG1 H 0.664 0.440 2 247 34 30 VAL HG2 H 0.712 0.440 2 248 34 30 VAL CA C 60.951 1.000 1 249 34 30 VAL CB C 34.551 1.000 1 250 34 30 VAL CG1 C 21.155 0.880 2 251 34 30 VAL CG2 C 21.259 0.880 2 252 34 30 VAL N N 122.450 1.000 1 253 35 31 THR H H 8.924 1.000 1 254 35 31 THR HA H 5.054 1.000 1 255 35 31 THR HB H 3.883 1.000 1 256 35 31 THR HG2 H 1.080 0.440 1 257 35 31 THR CA C 61.406 1.000 1 258 35 31 THR CB C 70.943 1.000 1 259 35 31 THR CG2 C 20.933 1.000 1 260 35 31 THR N N 124.184 1.000 1 261 36 32 GLU H H 8.986 1.000 1 262 36 32 GLU HA H 4.786 1.000 1 263 36 32 GLU HB2 H 2.064 0.880 2 264 36 32 GLU HB3 H 1.937 0.880 2 265 36 32 GLU HG2 H 2.178 0.880 2 266 36 32 GLU HG3 H 2.120 0.880 2 267 36 32 GLU CA C 55.763 1.000 1 268 36 32 GLU CB C 31.342 1.000 1 269 36 32 GLU CG C 36.568 1.000 1 270 36 32 GLU N N 127.663 1.000 1 271 37 33 THR H H 8.390 1.000 1 272 37 33 THR HA H 4.880 1.000 1 273 37 33 THR HB H 4.553 1.000 1 274 37 33 THR HG2 H 1.163 0.440 1 275 37 33 THR CA C 59.804 1.000 1 276 37 33 THR CB C 70.675 1.000 1 277 37 33 THR CG2 C 21.686 1.000 1 278 37 33 THR N N 117.450 1.000 1 279 38 34 THR H H 8.390 1.000 1 280 38 34 THR HA H 3.961 0.880 1 281 38 34 THR HB H 4.178 0.880 1 282 38 34 THR HG2 H 1.250 0.440 1 283 38 34 THR CA C 64.951 0.880 1 284 38 34 THR CB C 68.757 0.880 1 285 38 34 THR CG2 C 21.938 0.880 1 286 38 34 THR N N 113.644 1.000 1 287 39 35 ASP H H 8.227 1.000 1 288 39 35 ASP HA H 4.657 1.000 1 289 39 35 ASP HB2 H 2.681 0.880 2 290 39 35 ASP HB3 H 2.604 0.880 2 291 39 35 ASP CA C 54.257 1.000 1 292 39 35 ASP CB C 41.928 1.000 1 293 39 35 ASP N N 117.030 1.000 1 294 40 36 LYS H H 7.599 1.000 1 295 40 36 LYS HA H 4.597 1.000 1 296 40 36 LYS HB2 H 1.656 0.880 2 297 40 36 LYS HB3 H 1.768 0.880 2 298 40 36 LYS HD2 H 1.595 0.440 2 299 40 36 LYS HD3 H 1.595 0.440 2 300 40 36 LYS HE2 H 2.916 0.440 2 301 40 36 LYS HE3 H 2.916 0.440 2 302 40 36 LYS HG2 H 1.234 0.880 2 303 40 36 LYS HG3 H 1.287 0.880 2 304 40 36 LYS CA C 55.730 1.000 1 305 40 36 LYS CB C 35.396 1.000 1 306 40 36 LYS CD C 29.267 1.000 1 307 40 36 LYS CE C 41.761 1.000 1 308 40 36 LYS CG C 23.929 1.000 1 309 40 36 LYS N N 118.479 1.000 1 310 41 37 VAL H H 8.285 1.000 1 311 41 37 VAL HA H 4.671 1.000 1 312 41 37 VAL HB H 1.873 1.000 1 313 41 37 VAL HG1 H 0.710 0.440 2 314 41 37 VAL HG2 H 0.895 0.440 2 315 41 37 VAL CA C 61.705 1.000 1 316 41 37 VAL CB C 33.091 1.000 1 317 41 37 VAL CG1 C 21.787 1.000 2 318 41 37 VAL CG2 C 21.642 1.000 2 319 41 37 VAL N N 122.402 1.000 1 320 42 38 ILE H H 8.935 1.000 1 321 42 38 ILE HA H 4.323 1.000 1 322 42 38 ILE HB H 1.681 0.880 1 323 42 38 ILE HD1 H 0.790 0.440 1 324 42 38 ILE HG12 H 1.405 0.880 2 325 42 38 ILE HG13 H 1.032 0.880 2 326 42 38 ILE HG2 H 0.810 0.440 1 327 42 38 ILE CA C 60.293 1.000 1 328 42 38 ILE CB C 40.670 1.000 1 329 42 38 ILE CD1 C 13.471 1.000 1 330 42 38 ILE CG1 C 27.224 1.000 1 331 42 38 ILE CG2 C 17.679 1.000 1 332 42 38 ILE N N 126.900 1.000 1 333 43 39 HIS H H 8.779 1.000 1 334 43 39 HIS HA H 5.311 1.000 1 335 43 39 HIS HB2 H 2.894 0.440 2 336 43 39 HIS HB3 H 2.894 0.440 2 337 43 39 HIS HD2 H 6.713 0.880 1 338 43 39 HIS CA C 55.033 1.000 1 339 43 39 HIS CB C 33.212 1.000 1 340 43 39 HIS N N 129.002 1.000 1 341 44 40 ASN H H 8.700 1.000 1 342 44 40 ASN HA H 4.857 1.000 1 343 44 40 ASN HB2 H 2.649 0.880 2 344 44 40 ASN HB3 H 2.977 0.880 2 345 44 40 ASN HD21 H 7.420 0.880 2 346 44 40 ASN HD22 H 6.622 0.880 2 347 44 40 ASN CA C 52.477 1.000 1 348 44 40 ASN CB C 41.127 1.000 1 349 44 40 ASN N N 121.014 1.000 1 350 44 40 ASN ND2 N 110.866 1.000 1 351 45 41 SER H H 9.514 1.000 1 352 45 41 SER HA H 5.721 1.000 1 353 45 41 SER HB2 H 3.991 0.440 2 354 45 41 SER HB3 H 4.126 0.440 2 355 45 41 SER CA C 57.347 1.000 1 356 45 41 SER CB C 64.702 1.000 1 357 45 41 SER N N 120.877 1.000 1 358 46 42 MET H H 9.067 1.000 1 359 46 42 MET HA H 4.819 1.000 1 360 46 42 MET HB2 H 2.354 0.880 2 361 46 42 MET HB3 H 2.255 0.880 2 362 46 42 MET CA C 55.849 1.000 1 363 46 42 MET CB C 35.364 1.000 1 364 46 42 MET N N 119.201 1.000 1 365 47 43 CYS H H 8.380 1.000 1 366 47 43 CYS HA H 4.928 1.000 1 367 47 43 CYS HB2 H 3.182 0.880 2 368 47 43 CYS HB3 H 2.700 0.880 2 369 47 43 CYS CA C 60.635 1.000 1 370 47 43 CYS CB C 43.477 1.000 1 371 47 43 CYS N N 117.453 1.000 1 372 48 44 ILE H H 8.784 1.000 1 373 48 44 ILE HA H 4.265 1.000 1 374 48 44 ILE HB H 1.635 1.000 1 375 48 44 ILE HD1 H 0.430 0.440 1 376 48 44 ILE HG12 H 1.191 0.880 2 377 48 44 ILE HG13 H 0.956 0.880 2 378 48 44 ILE HG2 H 0.863 0.440 1 379 48 44 ILE CA C 60.062 1.000 1 380 48 44 ILE CB C 39.090 1.000 1 381 48 44 ILE CD1 C 12.904 1.000 1 382 48 44 ILE CG1 C 26.961 1.000 1 383 48 44 ILE CG2 C 17.984 1.000 1 384 48 44 ILE N N 121.292 1.000 1 385 49 45 ALA H H 8.818 1.000 1 386 49 45 ALA HA H 4.208 1.000 1 387 49 45 ALA HB H 1.495 0.440 1 388 49 45 ALA CA C 51.970 1.000 1 389 49 45 ALA CB C 19.621 1.000 1 390 49 45 ALA N N 129.760 1.000 1 391 50 46 GLU H H 8.613 1.000 1 392 50 46 GLU HA H 3.676 1.000 1 393 50 46 GLU HB2 H 1.797 0.440 2 394 50 46 GLU HB3 H 1.797 0.440 2 395 50 46 GLU HG2 H 2.114 0.880 2 396 50 46 GLU HG3 H 2.157 0.880 2 397 50 46 GLU CA C 59.921 1.000 1 398 50 46 GLU CB C 28.847 1.000 1 399 50 46 GLU CG C 36.314 1.000 1 400 50 46 GLU N N 122.801 1.000 1 401 51 47 ILE H H 8.073 1.000 1 402 51 47 ILE HA H 3.981 1.000 1 403 51 47 ILE HB H 1.822 1.000 1 404 51 47 ILE HD1 H 0.863 0.440 1 405 51 47 ILE HG12 H 1.393 0.880 2 406 51 47 ILE HG13 H 1.203 0.880 2 407 51 47 ILE HG2 H 0.826 0.440 1 408 51 47 ILE CA C 62.394 1.000 1 409 51 47 ILE CB C 38.491 1.000 1 410 51 47 ILE CD1 C 14.295 1.000 1 411 51 47 ILE CG1 C 28.100 1.000 1 412 51 47 ILE CG2 C 17.167 1.000 1 413 51 47 ILE N N 114.462 1.000 1 414 52 48 ASP H H 7.449 1.000 1 415 52 48 ASP HA H 4.807 1.000 1 416 52 48 ASP HB2 H 2.571 0.880 2 417 52 48 ASP HB3 H 2.790 0.880 2 418 52 48 ASP CA C 54.292 1.000 1 419 52 48 ASP CB C 41.861 1.000 1 420 52 48 ASP N N 119.381 1.000 1 421 53 49 LEU H H 7.523 1.000 1 422 53 49 LEU HA H 4.177 1.000 1 423 53 49 LEU HB2 H 1.020 0.880 2 424 53 49 LEU HB3 H 2.202 0.880 2 425 53 49 LEU HD1 H 0.605 0.440 2 426 53 49 LEU HD2 H 0.792 0.440 2 427 53 49 LEU HG H 1.867 0.880 1 428 53 49 LEU CA C 53.818 1.000 1 429 53 49 LEU CB C 40.002 1.000 1 430 53 49 LEU CD1 C 23.291 1.000 2 431 53 49 LEU CD2 C 26.212 1.000 2 432 53 49 LEU CG C 24.524 1.000 1 433 53 49 LEU N N 122.583 1.000 1 434 54 50 ILE H H 7.645 1.000 1 435 54 50 ILE HA H 4.360 0.880 1 436 54 50 ILE HB H 1.688 0.880 1 437 54 50 ILE HD1 H 0.886 0.440 1 438 54 50 ILE HG12 H 0.963 0.880 2 439 54 50 ILE HG13 H 1.314 0.880 2 440 54 50 ILE HG2 H 0.858 0.440 1 441 54 50 ILE CA C 57.302 1.000 1 442 54 50 ILE CB C 42.491 1.000 1 443 54 50 ILE CD1 C 13.225 0.880 1 444 54 50 ILE CG1 C 26.773 0.880 1 445 54 50 ILE CG2 C 16.943 0.880 1 446 54 50 ILE N N 124.089 1.000 1 447 55 51 PRO HA H 4.808 1.000 1 448 55 51 PRO HB2 H 2.079 0.880 2 449 55 51 PRO HB3 H 2.393 0.880 2 450 55 51 PRO HD2 H 3.757 0.880 2 451 55 51 PRO HD3 H 3.078 0.880 2 452 55 51 PRO HG2 H 1.638 0.880 2 453 55 51 PRO HG3 H 1.836 0.880 2 454 55 51 PRO CA C 63.402 1.000 1 455 55 51 PRO CB C 33.984 1.000 1 456 55 51 PRO CD C 49.414 1.000 1 457 55 51 PRO CG C 25.605 1.000 1 458 56 52 ARG H H 8.554 1.000 1 459 56 52 ARG HA H 3.805 1.000 1 460 56 52 ARG HB2 H 1.780 0.880 2 461 56 52 ARG HB3 H 1.844 0.880 2 462 56 52 ARG HD2 H 3.272 0.440 2 463 56 52 ARG HD3 H 3.272 0.440 2 464 56 52 ARG HG2 H 1.585 0.880 2 465 56 52 ARG HG3 H 1.765 0.880 2 466 56 52 ARG CA C 58.076 1.000 1 467 56 52 ARG CB C 29.458 1.000 1 468 56 52 ARG CD C 42.488 1.000 1 469 56 52 ARG CG C 26.770 1.000 1 470 56 52 ARG N N 120.260 1.000 1 471 57 53 ASP H H 8.429 1.000 1 472 57 53 ASP HA H 4.349 1.000 1 473 57 53 ASP HB2 H 2.608 0.440 2 474 57 53 ASP HB3 H 2.608 0.440 2 475 57 53 ASP CA C 54.593 1.000 1 476 57 53 ASP CB C 40.024 1.000 1 477 57 53 ASP N N 112.675 1.000 1 478 58 54 ARG H H 6.915 1.000 1 479 58 54 ARG HA H 4.341 1.000 1 480 58 54 ARG HB2 H 1.531 0.880 2 481 58 54 ARG HB3 H 1.685 0.880 2 482 58 54 ARG HD2 H 3.123 0.440 2 483 58 54 ARG HD3 H 3.123 0.440 2 484 58 54 ARG HG2 H 1.461 0.440 2 485 58 54 ARG HG3 H 1.461 0.440 2 486 58 54 ARG CA C 53.967 1.000 1 487 58 54 ARG CB C 29.779 1.000 1 488 58 54 ARG CD C 43.348 1.000 1 489 58 54 ARG CG C 26.931 1.000 1 490 58 54 ARG N N 118.301 1.000 1 491 59 55 PRO HA H 4.265 1.000 1 492 59 55 PRO HB2 H 1.614 0.880 2 493 59 55 PRO HB3 H 1.966 0.880 2 494 59 55 PRO HD2 H 3.432 0.880 2 495 59 55 PRO HD3 H 3.292 0.880 2 496 59 55 PRO HG2 H 1.808 0.880 2 497 59 55 PRO HG3 H 1.913 0.880 2 498 59 55 PRO CA C 63.201 1.000 1 499 59 55 PRO CB C 32.761 1.000 1 500 59 55 PRO CD C 49.484 1.000 1 501 59 55 PRO CG C 28.486 1.000 1 502 60 56 PHE H H 8.713 1.000 1 503 60 56 PHE HA H 4.371 1.000 1 504 60 56 PHE HB2 H 3.367 0.880 2 505 60 56 PHE HB3 H 3.215 0.880 2 506 60 56 PHE HD1 H 7.346 0.880 3 507 60 56 PHE HD2 H 7.346 0.880 3 508 60 56 PHE CA C 60.958 1.000 1 509 60 56 PHE CB C 38.588 1.000 1 510 60 56 PHE N N 128.987 1.000 1 511 61 57 VAL H H 8.352 1.000 1 512 61 57 VAL HA H 3.984 1.000 1 513 61 57 VAL HB H 2.121 1.000 1 514 61 57 VAL HG1 H 0.857 0.440 2 515 61 57 VAL HG2 H 0.932 0.440 2 516 61 57 VAL CA C 63.488 1.000 1 517 61 57 VAL CB C 31.780 1.000 1 518 61 57 VAL CG1 C 20.640 1.000 2 519 61 57 VAL CG2 C 21.233 1.000 2 520 61 57 VAL N N 115.968 1.000 1 521 62 58 CYS H H 7.062 1.000 1 522 62 58 CYS HA H 4.592 1.000 1 523 62 58 CYS HB2 H 3.246 0.880 2 524 62 58 CYS HB3 H 2.775 0.880 2 525 62 58 CYS CA C 55.985 1.000 1 526 62 58 CYS CB C 42.944 1.000 1 527 62 58 CYS N N 115.044 1.000 1 528 63 59 ALA H H 7.569 1.000 1 529 63 59 ALA HA H 4.601 1.000 1 530 63 59 ALA HB H 1.332 0.440 1 531 63 59 ALA CA C 50.529 1.000 1 532 63 59 ALA CB C 18.296 1.000 1 533 63 59 ALA N N 125.583 1.000 1 534 64 60 PRO HA H 4.495 1.000 1 535 64 60 PRO HB2 H 1.945 0.880 2 536 64 60 PRO HB3 H 2.304 0.880 2 537 64 60 PRO HD2 H 3.622 0.880 2 538 64 60 PRO HD3 H 3.805 0.880 2 539 64 60 PRO HG2 H 2.006 0.880 2 540 64 60 PRO CA C 62.985 1.000 1 541 64 60 PRO CB C 32.100 1.000 1 542 64 60 PRO CD C 50.537 1.000 1 543 64 60 PRO CG C 27.364 1.000 1 544 65 61 SER H H 8.248 1.000 1 545 65 61 SER HA H 4.375 0.880 1 546 65 61 SER HB2 H 4.201 0.440 2 547 65 61 SER HB3 H 4.201 0.440 2 548 65 61 SER CA C 61.913 1.000 1 549 65 61 SER CB C 69.817 1.000 1 550 65 61 SER N N 114.572 1.000 1 551 66 62 SER H H 8.217 1.000 1 552 66 62 SER HB2 H 3.835 0.440 2 553 66 62 SER HB3 H 3.888 0.440 2 554 66 62 SER CA C 58.175 1.000 1 555 66 62 SER CB C 64.184 1.000 1 556 66 62 SER N N 117.060 1.000 1 557 67 63 LYS H H 8.452 1.000 1 558 67 63 LYS CA C 63.105 1.000 1 559 67 63 LYS CB C 32.214 1.000 1 560 67 63 LYS N N 123.308 1.000 1 561 68 64 THR H H 8.337 1.000 1 562 68 64 THR CA C 57.924 1.000 1 563 68 64 THR CB C 64.376 1.000 1 564 68 64 THR N N 115.466 1.000 1 565 69 65 GLY H H 8.684 1.000 1 566 69 65 GLY HA2 H 3.817 0.880 2 567 69 65 GLY HA3 H 4.128 0.880 2 568 69 65 GLY CA C 45.518 1.000 1 569 69 65 GLY N N 113.209 1.000 1 570 70 66 SER H H 8.052 1.000 1 571 70 66 SER HA H 4.732 1.000 1 572 70 66 SER HB2 H 3.701 0.880 2 573 70 66 SER HB3 H 3.758 0.880 2 574 70 66 SER CA C 57.835 1.000 1 575 70 66 SER CB C 64.526 1.000 1 576 70 66 SER N N 115.141 1.000 1 577 71 67 VAL H H 8.282 1.000 1 578 71 67 VAL HA H 4.333 1.000 1 579 71 67 VAL HB H 2.161 1.000 1 580 71 67 VAL HG1 H 0.919 0.440 2 581 71 67 VAL HG2 H 0.950 0.440 2 582 71 67 VAL CA C 62.523 1.000 1 583 71 67 VAL CB C 32.934 1.000 1 584 71 67 VAL CG1 C 21.304 1.000 2 585 71 67 VAL CG2 C 20.643 1.000 2 586 71 67 VAL N N 122.604 1.000 1 587 72 68 THR H H 8.535 1.000 1 588 72 68 THR HA H 5.146 1.000 1 589 72 68 THR HB H 3.951 1.000 1 590 72 68 THR HG2 H 1.124 0.440 1 591 72 68 THR CA C 61.879 1.000 1 592 72 68 THR CB C 70.796 1.000 1 593 72 68 THR CG2 C 21.753 1.000 1 594 72 68 THR N N 122.552 1.000 1 595 73 69 THR H H 8.717 1.000 1 596 73 69 THR HA H 4.477 1.000 1 597 73 69 THR HB H 3.968 1.000 1 598 73 69 THR HG2 H 1.116 0.440 1 599 73 69 THR CA C 61.915 1.000 1 600 73 69 THR CB C 70.244 1.000 1 601 73 69 THR CG2 C 21.068 1.000 1 602 73 69 THR N N 122.648 1.000 1 603 74 70 THR H H 8.194 1.000 1 604 74 70 THR HA H 4.658 1.000 1 605 74 70 THR HB H 3.745 1.000 1 606 74 70 THR HG2 H 1.032 0.440 1 607 74 70 THR CA C 61.163 1.000 1 608 74 70 THR CB C 71.509 1.000 1 609 74 70 THR CG2 C 23.178 1.000 1 610 74 70 THR N N 119.816 1.000 1 611 75 71 TYR H H 8.567 1.000 1 612 75 71 TYR HA H 4.855 1.000 1 613 75 71 TYR HB2 H 2.779 0.880 2 614 75 71 TYR HB3 H 2.822 0.880 2 615 75 71 TYR HD1 H 6.858 0.440 3 616 75 71 TYR HD2 H 6.858 0.440 3 617 75 71 TYR HE1 H 6.730 0.440 3 618 75 71 TYR HE2 H 6.730 0.440 3 619 75 71 TYR CA C 56.782 1.000 1 620 75 71 TYR CB C 40.650 1.000 1 621 75 71 TYR N N 124.080 1.000 1 622 76 72 CYS H H 8.281 1.000 1 623 76 72 CYS HA H 5.581 1.000 1 624 76 72 CYS HB2 H 3.037 0.880 2 625 76 72 CYS HB3 H 3.415 0.880 2 626 76 72 CYS CA C 52.240 1.000 1 627 76 72 CYS CB C 46.618 1.000 1 628 76 72 CYS N N 121.513 1.000 1 629 77 73 CYS H H 9.060 1.000 1 630 77 73 CYS HA H 4.937 1.000 1 631 77 73 CYS HB2 H 2.934 0.880 2 632 77 73 CYS HB3 H 3.485 0.880 2 633 77 73 CYS CA C 54.846 1.000 1 634 77 73 CYS CB C 46.775 1.000 1 635 77 73 CYS N N 117.314 1.000 1 636 78 74 ASN H H 8.395 1.000 1 637 78 74 ASN HA H 5.006 1.000 1 638 78 74 ASN HB2 H 2.503 0.880 2 639 78 74 ASN HB3 H 3.050 0.880 2 640 78 74 ASN HD21 H 6.712 0.880 2 641 78 74 ASN HD22 H 7.490 0.880 2 642 78 74 ASN CA C 52.408 1.000 1 643 78 74 ASN CB C 39.250 1.000 1 644 78 74 ASN N N 119.719 1.000 1 645 78 74 ASN ND2 N 110.166 1.000 1 646 79 75 GLN H H 7.321 1.000 1 647 79 75 GLN HA H 4.659 1.000 1 648 79 75 GLN HB2 H 1.814 0.880 2 649 79 75 GLN HB3 H 2.086 0.880 2 650 79 75 GLN HE21 H 6.861 0.880 2 651 79 75 GLN HE22 H 7.468 0.880 2 652 79 75 GLN HG2 H 2.376 0.440 2 653 79 75 GLN HG3 H 2.376 0.440 2 654 79 75 GLN CA C 54.272 1.000 1 655 79 75 GLN CB C 32.525 1.000 1 656 79 75 GLN CG C 33.932 1.000 1 657 79 75 GLN N N 118.600 1.000 1 658 79 75 GLN NE2 N 112.791 1.000 1 659 80 76 ASP H H 8.439 1.000 1 660 80 76 ASP HA H 4.894 1.000 1 661 80 76 ASP HB2 H 2.323 0.880 2 662 80 76 ASP HB3 H 2.460 0.880 2 663 80 76 ASP CA C 55.518 1.000 1 664 80 76 ASP CB C 40.590 1.000 1 665 80 76 ASP N N 122.190 1.000 1 666 81 77 HIS H H 9.541 1.000 1 667 81 77 HIS HA H 3.748 1.000 1 668 81 77 HIS HB2 H 3.118 0.880 2 669 81 77 HIS HB3 H 3.263 0.880 2 670 81 77 HIS HD2 H 7.200 0.880 1 671 81 77 HIS CA C 59.192 1.000 1 672 81 77 HIS CB C 28.375 1.000 1 673 81 77 HIS N N 114.600 1.000 1 674 82 78 CYS H H 8.229 1.000 1 675 82 78 CYS HA H 4.570 1.000 1 676 82 78 CYS HB2 H 3.500 0.880 2 677 82 78 CYS HB3 H 3.560 0.880 2 678 82 78 CYS CA C 57.287 1.000 1 679 82 78 CYS CB C 46.979 1.000 1 680 82 78 CYS N N 114.259 1.000 1 681 83 79 ASN H H 9.068 1.000 1 682 83 79 ASN HA H 4.518 1.000 1 683 83 79 ASN HB2 H 2.300 0.880 2 684 83 79 ASN HB3 H 2.850 0.880 2 685 83 79 ASN CA C 53.163 1.000 1 686 83 79 ASN CB C 36.429 1.000 1 687 83 79 ASN N N 119.740 1.000 1 688 84 80 LYS H H 7.561 1.000 1 689 84 80 LYS HA H 4.160 1.000 1 690 84 80 LYS HB2 H 1.389 0.880 2 691 84 80 LYS HB3 H 1.769 0.880 2 692 84 80 LYS HD2 H 1.327 0.880 2 693 84 80 LYS HD3 H 1.367 0.880 2 694 84 80 LYS HE2 H 2.609 0.440 2 695 84 80 LYS HE3 H 2.609 0.440 2 696 84 80 LYS HG2 H 0.740 0.880 2 697 84 80 LYS HG3 H 0.966 0.880 2 698 84 80 LYS CA C 55.593 1.000 1 699 84 80 LYS CB C 33.728 1.000 1 700 84 80 LYS CD C 29.072 1.000 1 701 84 80 LYS CE C 41.948 1.000 1 702 84 80 LYS CG C 24.577 0.440 1 703 84 80 LYS N N 121.616 1.000 1 704 85 81 ILE H H 7.953 1.000 1 705 85 81 ILE HA H 4.162 1.000 1 706 85 81 ILE HB H 1.571 1.000 1 707 85 81 ILE HD1 H 0.512 0.440 1 708 85 81 ILE HG12 H 0.901 0.880 2 709 85 81 ILE HG13 H 1.149 0.880 2 710 85 81 ILE HG2 H 0.669 0.440 1 711 85 81 ILE CA C 59.853 1.000 1 712 85 81 ILE CB C 39.807 1.000 1 713 85 81 ILE CD1 C 13.009 1.000 1 714 85 81 ILE CG1 C 26.731 1.000 1 715 85 81 ILE CG2 C 17.333 1.000 1 716 85 81 ILE N N 123.052 1.000 1 717 86 82 GLU H H 8.289 1.000 1 718 86 82 GLU HA H 4.227 1.000 1 719 86 82 GLU HB2 H 1.724 0.880 2 720 86 82 GLU HB3 H 1.839 0.880 2 721 86 82 GLU HG2 H 2.011 0.880 2 722 86 82 GLU HG3 H 2.076 0.880 2 723 86 82 GLU CA C 55.440 1.000 1 724 86 82 GLU CB C 30.241 1.000 1 725 86 82 GLU CG C 35.969 1.000 1 726 86 82 GLU N N 125.031 1.000 1 727 87 83 LEU H H 8.334 1.000 1 728 87 83 LEU HA H 4.482 1.000 1 729 87 83 LEU HB2 H 1.437 0.880 2 730 87 83 LEU HB3 H 1.512 0.880 2 731 87 83 LEU HD1 H 0.720 0.440 2 732 87 83 LEU HD2 H 0.775 0.440 2 733 87 83 LEU CA C 52.757 1.000 1 734 87 83 LEU CB C 41.576 1.000 1 735 87 83 LEU CD1 C 23.165 1.000 2 736 87 83 LEU CD2 C 25.268 1.000 2 737 87 83 LEU N N 126.122 1.000 1 738 88 84 PRO HA H 4.456 1.000 1 739 88 84 PRO HB2 H 1.888 0.880 2 740 88 84 PRO HB3 H 2.259 0.880 2 741 88 84 PRO HD2 H 3.728 0.880 2 742 88 84 PRO HD3 H 3.538 0.880 2 743 88 84 PRO HG2 H 1.960 0.880 2 744 88 84 PRO CA C 62.944 1.000 1 745 88 84 PRO CB C 32.037 1.000 1 746 88 84 PRO CD C 50.430 1.000 1 747 88 84 PRO CG C 27.303 1.000 1 748 89 85 THR H H 8.167 1.000 1 749 89 85 THR HA H 4.218 1.000 1 750 89 85 THR HB H 4.206 1.000 1 751 89 85 THR CA C 61.836 1.000 1 752 89 85 THR CB C 69.760 1.000 1 753 89 85 THR N N 113.982 1.000 1 754 90 86 THR H H 8.127 1.000 1 755 90 86 THR HA H 4.412 1.000 1 756 90 86 THR HB H 4.198 1.000 1 757 90 86 THR HG2 H 1.163 0.440 1 758 90 86 THR CA C 61.750 1.000 1 759 90 86 THR CB C 69.823 1.000 1 760 90 86 THR CG2 C 21.686 1.000 1 761 90 86 THR N N 117.154 1.000 1 762 91 87 VAL H H 7.737 1.000 1 763 91 87 VAL HA H 4.025 0.880 1 764 91 87 VAL HB H 2.057 1.000 1 765 91 87 VAL HG2 H 0.851 0.440 2 766 91 87 VAL CA C 63.704 1.000 1 767 91 87 VAL CB C 33.162 0.440 1 768 91 87 VAL CG2 C 20.042 1.000 2 769 91 87 VAL N N 126.423 1.000 1 stop_ save_