data_17628 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of Alk1 extracellular domain ; _BMRB_accession_number 17628 _BMRB_flat_file_name bmr17628.str _Entry_type original _Submission_date 2011-05-06 _Accession_date 2011-05-06 _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 Ilangovan Udayar . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 402 "13C chemical shifts" 361 "15N chemical shifts" 84 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-26 update BMRB 'update entry citation' 2012-08-30 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_Citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of the Alk1 extracellular domain and characterization of its bone morphogenetic protein (BMP) binding properties.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22799562 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mahlawat Pardeep . . 2 Ilangovan Udayar . . 3 Biswas Tanuka . . 4 Sun Lu-Zhe . . 5 Hinck Andrew P. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 51 _Journal_issue 32 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6328 _Page_last 6341 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Alk1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Alk1 $Alk1 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_Alk1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Alk1 _Molecular_mass 11148.615 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; DPVKPSRGPLVTCTCESPHC KGPTCRGAWCTVVLVREEGR HPQEHRGCGNLHRELCRGRP TEFVNHYCCDSHLCNHNVSL VLEATQPPSEQPGTDGQ ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 PRO 3 VAL 4 LYS 5 PRO 6 SER 7 ARG 8 GLY 9 PRO 10 LEU 11 VAL 12 THR 13 CYS 14 THR 15 CYS 16 GLU 17 SER 18 PRO 19 HIS 20 CYS 21 LYS 22 GLY 23 PRO 24 THR 25 CYS 26 ARG 27 GLY 28 ALA 29 TRP 30 CYS 31 THR 32 VAL 33 VAL 34 LEU 35 VAL 36 ARG 37 GLU 38 GLU 39 GLY 40 ARG 41 HIS 42 PRO 43 GLN 44 GLU 45 HIS 46 ARG 47 GLY 48 CYS 49 GLY 50 ASN 51 LEU 52 HIS 53 ARG 54 GLU 55 LEU 56 CYS 57 ARG 58 GLY 59 ARG 60 PRO 61 THR 62 GLU 63 PHE 64 VAL 65 ASN 66 HIS 67 TYR 68 CYS 69 CYS 70 ASP 71 SER 72 HIS 73 LEU 74 CYS 75 ASN 76 HIS 77 ASN 78 VAL 79 SER 80 LEU 81 VAL 82 LEU 83 GLU 84 ALA 85 THR 86 GLN 87 PRO 88 PRO 89 SER 90 GLU 91 GLN 92 PRO 93 GLY 94 THR 95 ASP 96 GLY 97 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 2LCR "Nmr Structure Of Alk1 Extracellular Domain" 100.00 101 100.00 100.00 8.08e-63 PDB 4FAO "Specificity And Structure Of A High Affinity Activin-Like 1 (Alk1) Signaling Complex" 100.00 106 100.00 100.00 5.96e-63 EMBL CAA80255 "ALK-1 [Homo sapiens]" 100.00 503 100.00 100.00 2.10e-62 EMBL CAH91180 "hypothetical protein [Pongo abelii]" 100.00 503 97.94 98.97 5.76e-61 GB AAA16160 "TGF-b superfamily receptor type I [Homo sapiens]" 100.00 503 100.00 100.00 2.08e-62 GB AAB61900 "activin receptor like kinase 1 [Homo sapiens]" 100.00 503 100.00 100.00 2.08e-62 GB AAH42637 "Activin A receptor type II-like 1 [Homo sapiens]" 100.00 503 100.00 100.00 2.08e-62 GB AAQ02577 "activin A receptor type II-like 1, partial [synthetic construct]" 100.00 504 100.00 100.00 2.04e-62 GB ADJ79922 "activin A receptor type II-like kinase 1 variant 3 [Homo sapiens]" 70.10 89 100.00 100.00 3.09e-41 REF NP_000011 "serine/threonine-protein kinase receptor R3 precursor [Homo sapiens]" 100.00 503 100.00 100.00 2.08e-62 REF NP_001070869 "serine/threonine-protein kinase receptor R3 precursor [Homo sapiens]" 100.00 503 100.00 100.00 2.08e-62 REF NP_001125692 "serine/threonine-protein kinase receptor R3 precursor [Pongo abelii]" 100.00 503 97.94 98.97 5.76e-61 REF XP_001145609 "PREDICTED: serine/threonine-protein kinase receptor R3 isoform X1 [Pan troglodytes]" 100.00 503 100.00 100.00 2.08e-62 REF XP_003831124 "PREDICTED: serine/threonine-protein kinase receptor R3 isoform X2 [Pan paniscus]" 100.00 503 100.00 100.00 2.08e-62 SP P37023 "RecName: Full=Serine/threonine-protein kinase receptor R3; Short=SKR3; AltName: Full=Activin receptor-like kinase 1; Short=ALK-" 100.00 503 100.00 100.00 2.08e-62 SP Q5RAN0 "RecName: Full=Serine/threonine-protein kinase receptor R3; Short=SKR3; AltName: Full=Activin receptor-like kinase 1; Short=ALK-" 100.00 503 97.94 98.97 5.76e-61 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Alk1 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Alk1 '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 $Alk1 0.5 mM '[U-100% 15N]' 'sodium phosphate' 25 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Alk1 0.5 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 25 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling Alk1 0.5 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 25 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' 'Pf1 phage' 5mg/mL mg 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNSSOLVE _Saveframe_category software _Name CNSSOLVE _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_ModelFree _Saveframe_category software _Name ModelFree _Version . loop_ _Vendor _Address _Electronic_address Palmer . . stop_ loop_ _Task realaxation stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'Structure Visualization' stop_ _Details . save_ save_PECAN _Saveframe_category software _Name PECAN _Version . loop_ _Vendor _Address _Electronic_address 'Eghbalnia, Wang, Bahrami, Assadi, and Markley' . . stop_ loop_ _Task 'chemical shift index calculation' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'Spectral Visualization' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data processing' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'dihedral angle determination' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'data collection' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNHA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_2D_15N-HSQC_IPAP_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-HSQC IPAP' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 . pH pressure 1 . atm temperature 305 . 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 DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '3D HNCACB' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HBHA(CO)NH' '3D HNCO' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Alk1 _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 2 2 PRO HA H 4.409 0.004 1 2 2 2 PRO HB2 H 1.877 0.002 2 3 2 2 PRO HB3 H 2.247 0.011 2 4 2 2 PRO HD2 H 3.819 0.004 2 5 2 2 PRO HD3 H 3.726 0.004 2 6 2 2 PRO C C 176.726 0.000 1 7 2 2 PRO CA C 63.021 0.071 1 8 2 2 PRO CB C 32.135 0.071 1 9 2 2 PRO CG C 27.206 0.000 1 10 2 2 PRO CD C 50.666 0.012 1 11 3 3 VAL H H 8.140 0.006 1 12 3 3 VAL HA H 3.994 0.005 1 13 3 3 VAL HB H 2.006 0.002 1 14 3 3 VAL HG1 H 0.916 0.002 2 15 3 3 VAL HG2 H 0.878 0.002 2 16 3 3 VAL C C 175.979 0.000 1 17 3 3 VAL CA C 62.467 0.042 1 18 3 3 VAL CB C 32.545 0.016 1 19 3 3 VAL CG1 C 20.787 0.045 2 20 3 3 VAL CG2 C 21.197 0.045 2 21 3 3 VAL N N 120.494 0.027 1 22 4 4 LYS H H 8.276 0.007 1 23 4 4 LYS HA H 4.584 0.000 1 24 4 4 LYS C C 174.350 0.000 1 25 4 4 LYS CA C 54.055 0.000 1 26 4 4 LYS CB C 32.579 0.000 1 27 4 4 LYS N N 126.411 0.030 1 28 5 5 PRO HA H 4.425 0.002 1 29 5 5 PRO HB2 H 1.937 0.000 2 30 5 5 PRO HB3 H 2.276 0.007 2 31 5 5 PRO C C 176.929 0.000 1 32 5 5 PRO CA C 63.195 0.045 1 33 5 5 PRO CB C 32.088 0.050 1 34 5 5 PRO CG C 27.325 0.000 1 35 5 5 PRO CD C 50.493 0.000 1 36 6 6 SER H H 8.283 0.007 1 37 6 6 SER HA H 4.379 0.001 1 38 6 6 SER HB2 H 3.807 0.000 2 39 6 6 SER HB3 H 3.807 0.000 2 40 6 6 SER C C 174.458 0.000 1 41 6 6 SER CA C 58.418 0.040 1 42 6 6 SER CB C 63.981 0.023 1 43 6 6 SER N N 115.564 0.031 1 44 7 7 ARG H H 8.321 0.003 1 45 7 7 ARG HA H 4.424 0.005 1 46 7 7 ARG HB2 H 1.858 0.000 2 47 7 7 ARG HB3 H 1.858 0.000 2 48 7 7 ARG C C 176.216 0.004 1 49 7 7 ARG CA C 56.083 0.073 1 50 7 7 ARG CB C 31.142 0.033 1 51 7 7 ARG CG C 26.799 0.000 1 52 7 7 ARG CD C 43.440 0.000 1 53 7 7 ARG N N 122.599 0.048 1 54 8 8 GLY H H 8.248 0.007 1 55 8 8 GLY HA2 H 4.191 0.003 2 56 8 8 GLY HA3 H 4.052 0.002 2 57 8 8 GLY C C 171.536 0.000 1 58 8 8 GLY CA C 44.474 0.020 1 59 8 8 GLY N N 110.092 0.022 1 60 9 9 PRO HA H 4.425 0.005 1 61 9 9 PRO HB2 H 2.246 0.009 2 62 9 9 PRO HB3 H 1.965 0.004 2 63 9 9 PRO C C 176.675 0.006 1 64 9 9 PRO CA C 63.200 0.024 1 65 9 9 PRO CB C 32.242 0.038 1 66 9 9 PRO CG C 27.106 0.000 1 67 9 9 PRO CD C 49.820 0.000 1 68 10 10 LEU H H 8.018 0.005 1 69 10 10 LEU HA H 4.515 0.003 1 70 10 10 LEU HB2 H 1.572 0.003 2 71 10 10 LEU HB3 H 1.223 0.006 2 72 10 10 LEU HD1 H 0.761 0.004 2 73 10 10 LEU HD2 H 0.639 0.005 2 74 10 10 LEU C C 176.413 0.002 1 75 10 10 LEU CA C 54.400 0.045 1 76 10 10 LEU CB C 43.946 0.019 1 77 10 10 LEU CG C 26.753 0.000 1 78 10 10 LEU CD1 C 25.654 0.035 2 79 10 10 LEU CD2 C 22.595 0.016 2 80 10 10 LEU N N 120.335 0.030 1 81 11 11 VAL H H 9.111 0.008 1 82 11 11 VAL HA H 4.455 0.003 1 83 11 11 VAL HB H 1.836 0.003 1 84 11 11 VAL HG1 H 0.788 0.004 2 85 11 11 VAL HG2 H 0.777 0.005 2 86 11 11 VAL C C 174.141 0.000 1 87 11 11 VAL CA C 60.268 0.088 1 88 11 11 VAL CB C 35.006 0.018 1 89 11 11 VAL CG1 C 20.623 0.017 2 90 11 11 VAL CG2 C 21.830 0.040 2 91 11 11 VAL N N 120.543 0.030 1 92 12 12 THR H H 8.886 0.010 1 93 12 12 THR HA H 4.883 0.005 1 94 12 12 THR HB H 4.134 0.002 1 95 12 12 THR HG2 H 1.156 0.005 1 96 12 12 THR C C 173.103 0.007 1 97 12 12 THR CA C 62.760 0.127 1 98 12 12 THR CB C 69.037 0.050 1 99 12 12 THR CG2 C 21.654 0.048 1 100 12 12 THR N N 120.707 0.028 1 101 13 13 CYS H H 9.165 0.007 1 102 13 13 CYS HA H 4.882 0.003 1 103 13 13 CYS HB2 H 2.904 0.000 2 104 13 13 CYS HB3 H 2.904 0.000 2 105 13 13 CYS C C 174.463 0.008 1 106 13 13 CYS CA C 52.122 0.104 1 107 13 13 CYS CB C 42.407 0.085 1 108 13 13 CYS N N 124.651 0.023 1 109 14 14 THR H H 8.931 0.008 1 110 14 14 THR HA H 4.001 0.005 1 111 14 14 THR HB H 3.480 0.003 1 112 14 14 THR HG2 H 1.219 0.002 1 113 14 14 THR C C 172.453 0.015 1 114 14 14 THR CA C 66.024 0.131 1 115 14 14 THR CB C 69.319 0.062 1 116 14 14 THR CG2 C 23.543 0.017 1 117 14 14 THR N N 121.496 0.029 1 118 15 15 CYS H H 8.227 0.005 1 119 15 15 CYS HA H 5.034 0.004 1 120 15 15 CYS HB2 H 3.784 0.009 2 121 15 15 CYS HB3 H 1.619 0.005 2 122 15 15 CYS C C 174.111 0.000 1 123 15 15 CYS CA C 57.007 0.055 1 124 15 15 CYS CB C 37.153 0.015 1 125 15 15 CYS N N 129.296 0.026 1 126 16 16 GLU H H 9.106 0.005 1 127 16 16 GLU HA H 4.513 0.005 1 128 16 16 GLU HB2 H 2.043 0.001 2 129 16 16 GLU HB3 H 1.828 0.008 2 130 16 16 GLU C C 173.185 0.000 1 131 16 16 GLU CA C 56.082 0.029 1 132 16 16 GLU CB C 32.050 0.038 1 133 16 16 GLU CG C 35.935 0.000 1 134 16 16 GLU N N 127.625 0.030 1 135 17 17 SER H H 7.770 0.005 1 136 17 17 SER HA H 4.503 0.001 1 137 17 17 SER HB2 H 3.981 0.004 2 138 17 17 SER HB3 H 3.807 0.006 2 139 17 17 SER C C 172.946 0.000 1 140 17 17 SER CA C 57.341 0.003 1 141 17 17 SER CB C 63.379 0.084 1 142 17 17 SER N N 123.384 0.036 1 143 18 18 PRO HA H 4.352 0.006 1 144 18 18 PRO HB2 H 2.279 0.002 2 145 18 18 PRO HB3 H 1.461 0.004 2 146 18 18 PRO HG2 H 1.712 0.000 2 147 18 18 PRO HG3 H 1.884 0.000 2 148 18 18 PRO HD2 H 3.336 0.010 2 149 18 18 PRO HD3 H 3.183 0.008 2 150 18 18 PRO C C 176.600 0.000 1 151 18 18 PRO CA C 64.427 0.049 1 152 18 18 PRO CB C 32.007 0.030 1 153 18 18 PRO CG C 27.054 0.000 1 154 18 18 PRO CD C 50.791 0.000 1 155 19 19 HIS H H 7.898 0.007 1 156 19 19 HIS HA H 4.678 0.007 1 157 19 19 HIS HB2 H 3.298 0.004 2 158 19 19 HIS HB3 H 2.922 0.004 2 159 19 19 HIS C C 175.396 0.000 1 160 19 19 HIS CA C 55.029 0.034 1 161 19 19 HIS CB C 29.408 0.054 1 162 19 19 HIS N N 113.110 0.026 1 163 20 20 CYS H H 7.305 0.006 1 164 20 20 CYS HA H 4.364 0.017 1 165 20 20 CYS HB2 H 3.526 0.001 2 166 20 20 CYS HB3 H 3.045 0.005 2 167 20 20 CYS C C 174.956 0.008 1 168 20 20 CYS CA C 57.764 0.076 1 169 20 20 CYS CB C 42.002 0.037 1 170 20 20 CYS N N 119.283 0.029 1 171 21 21 LYS H H 8.851 0.006 1 172 21 21 LYS HA H 4.403 0.003 1 173 21 21 LYS HB2 H 1.746 0.002 2 174 21 21 LYS HB3 H 1.975 0.000 2 175 21 21 LYS C C 175.650 0.000 1 176 21 21 LYS CA C 56.112 0.059 1 177 21 21 LYS CB C 32.166 0.015 1 178 21 21 LYS CG C 24.962 0.000 1 179 21 21 LYS CD C 28.831 0.000 1 180 21 21 LYS CE C 42.196 0.000 1 181 21 21 LYS N N 124.199 0.025 1 182 22 22 GLY H H 7.768 0.006 1 183 22 22 GLY HA2 H 4.183 0.000 2 184 22 22 GLY HA3 H 4.183 0.000 2 185 22 22 GLY C C 171.467 0.000 1 186 22 22 GLY CA C 44.437 0.000 1 187 22 22 GLY N N 108.943 0.040 1 188 23 23 PRO HA H 4.814 0.006 1 189 23 23 PRO HB2 H 2.373 0.007 2 190 23 23 PRO HB3 H 2.105 0.006 2 191 23 23 PRO HG2 H 1.988 0.002 2 192 23 23 PRO HG3 H 1.988 0.002 2 193 23 23 PRO HD2 H 3.791 0.002 2 194 23 23 PRO HD3 H 3.542 0.004 2 195 23 23 PRO C C 177.578 0.000 1 196 23 23 PRO CA C 64.210 0.109 1 197 23 23 PRO CB C 32.385 0.045 1 198 23 23 PRO CG C 26.821 0.000 1 199 23 23 PRO CD C 49.274 0.014 1 200 24 24 THR H H 7.599 0.005 1 201 24 24 THR HA H 5.358 0.002 1 202 24 24 THR HB H 4.217 0.004 1 203 24 24 THR HG2 H 0.984 0.004 1 204 24 24 THR C C 173.043 0.007 1 205 24 24 THR CA C 59.041 0.036 1 206 24 24 THR CB C 73.255 0.047 1 207 24 24 THR CG2 C 21.563 0.002 1 208 24 24 THR N N 108.931 0.025 1 209 25 25 CYS H H 8.872 0.006 1 210 25 25 CYS HA H 4.866 0.003 1 211 25 25 CYS HB2 H 3.475 0.004 2 212 25 25 CYS HB3 H 2.811 0.026 2 213 25 25 CYS C C 171.952 0.023 1 214 25 25 CYS CA C 53.487 0.074 1 215 25 25 CYS CB C 46.385 0.020 1 216 25 25 CYS N N 115.152 0.037 1 217 26 26 ARG H H 8.481 0.006 1 218 26 26 ARG HA H 5.577 0.003 1 219 26 26 ARG HB2 H 1.542 0.018 2 220 26 26 ARG HB3 H 1.542 0.018 2 221 26 26 ARG HG2 H 1.602 0.002 2 222 26 26 ARG HG3 H 1.602 0.002 2 223 26 26 ARG HD2 H 3.060 0.004 2 224 26 26 ARG HD3 H 3.060 0.004 2 225 26 26 ARG C C 176.621 0.014 1 226 26 26 ARG CA C 54.125 0.050 1 227 26 26 ARG CB C 32.588 0.041 1 228 26 26 ARG CG C 27.031 0.000 1 229 26 26 ARG CD C 43.678 0.035 1 230 26 26 ARG N N 119.551 0.044 1 231 27 27 GLY H H 8.866 0.006 1 232 27 27 GLY HA2 H 4.415 0.003 2 233 27 27 GLY HA3 H 3.329 0.005 2 234 27 27 GLY C C 170.250 0.007 1 235 27 27 GLY CA C 45.133 0.048 1 236 27 27 GLY N N 111.192 0.031 1 237 28 28 ALA H H 7.732 0.008 1 238 28 28 ALA HA H 4.413 0.005 1 239 28 28 ALA HB H 1.490 0.002 1 240 28 28 ALA C C 177.525 0.007 1 241 28 28 ALA CA C 54.717 0.055 1 242 28 28 ALA CB C 19.214 0.019 1 243 28 28 ALA N N 123.763 0.029 1 244 29 29 TRP H H 7.830 0.004 1 245 29 29 TRP HA H 4.640 0.001 1 246 29 29 TRP HB2 H 3.532 0.009 2 247 29 29 TRP HB3 H 3.304 0.005 2 248 29 29 TRP C C 172.901 0.000 1 249 29 29 TRP CA C 57.762 0.034 1 250 29 29 TRP CB C 29.606 0.025 1 251 29 29 TRP N N 112.576 0.028 1 252 30 30 CYS H H 9.319 0.095 1 253 30 30 CYS HA H 5.894 0.004 1 254 30 30 CYS HB2 H 3.175 0.007 2 255 30 30 CYS HB3 H 3.175 0.007 2 256 30 30 CYS C C 176.719 0.008 1 257 30 30 CYS CA C 51.697 0.057 1 258 30 30 CYS CB C 38.255 0.042 1 259 30 30 CYS N N 116.421 0.029 1 260 31 31 THR H H 8.936 0.005 1 261 31 31 THR HA H 5.917 0.003 1 262 31 31 THR HB H 4.019 0.002 1 263 31 31 THR HG2 H 1.232 0.003 1 264 31 31 THR C C 177.249 0.015 1 265 31 31 THR CA C 59.845 0.038 1 266 31 31 THR CB C 72.586 0.087 1 267 31 31 THR CG2 C 22.829 0.011 1 268 31 31 THR N N 110.073 0.021 1 269 32 32 VAL H H 8.841 0.005 1 270 32 32 VAL HA H 4.762 0.008 1 271 32 32 VAL HB H 1.947 0.002 1 272 32 32 VAL HG1 H 1.131 0.006 2 273 32 32 VAL HG2 H 0.891 0.004 2 274 32 32 VAL C C 173.813 0.000 1 275 32 32 VAL CA C 63.719 0.032 1 276 32 32 VAL CB C 34.872 0.035 1 277 32 32 VAL CG1 C 23.459 0.020 2 278 32 32 VAL CG2 C 21.543 0.018 2 279 32 32 VAL N N 122.685 0.049 1 280 33 33 VAL H H 9.047 0.009 1 281 33 33 VAL HA H 4.787 0.006 1 282 33 33 VAL HB H 1.832 0.002 1 283 33 33 VAL HG1 H 0.664 0.006 2 284 33 33 VAL HG2 H 0.760 0.004 2 285 33 33 VAL C C 174.014 0.008 1 286 33 33 VAL CA C 60.462 0.046 1 287 33 33 VAL CB C 35.688 0.038 1 288 33 33 VAL CG1 C 20.499 0.077 2 289 33 33 VAL CG2 C 21.093 0.096 2 290 33 33 VAL N N 124.915 0.131 1 291 34 34 LEU H H 8.450 0.008 1 292 34 34 LEU HA H 4.889 0.003 1 293 34 34 LEU HB2 H 1.668 0.004 2 294 34 34 LEU HB3 H 1.448 0.004 2 295 34 34 LEU HG H 1.383 0.000 1 296 34 34 LEU HD1 H 0.767 0.002 2 297 34 34 LEU HD2 H 0.757 0.001 2 298 34 34 LEU C C 175.433 0.008 1 299 34 34 LEU CA C 54.015 0.051 1 300 34 34 LEU CB C 44.427 0.082 1 301 34 34 LEU CG C 27.459 0.008 1 302 34 34 LEU CD1 C 24.617 0.033 2 303 34 34 LEU CD2 C 25.715 0.034 2 304 34 34 LEU N N 127.771 0.038 1 305 35 35 VAL H H 8.868 0.008 1 306 35 35 VAL HA H 4.376 0.007 1 307 35 35 VAL HB H 1.728 0.004 1 308 35 35 VAL HG1 H 0.793 0.001 2 309 35 35 VAL HG2 H 0.579 0.004 2 310 35 35 VAL C C 175.098 0.000 1 311 35 35 VAL CA C 61.301 0.007 1 312 35 35 VAL CB C 34.190 0.027 1 313 35 35 VAL CG1 C 21.041 0.019 2 314 35 35 VAL CG2 C 20.181 0.034 2 315 35 35 VAL N N 125.904 0.069 1 316 36 36 ARG H H 8.665 0.006 1 317 36 36 ARG HA H 4.516 0.011 1 318 36 36 ARG HB2 H 1.666 0.000 2 319 36 36 ARG HB3 H 1.666 0.000 2 320 36 36 ARG HG2 H 1.485 0.011 2 321 36 36 ARG HG3 H 1.386 0.004 2 322 36 36 ARG HD2 H 3.093 0.004 2 323 36 36 ARG HD3 H 3.093 0.004 2 324 36 36 ARG C C 175.068 0.015 1 325 36 36 ARG CA C 55.524 0.038 1 326 36 36 ARG CB C 31.603 0.081 1 327 36 36 ARG CG C 27.740 0.043 1 328 36 36 ARG CD C 43.602 0.034 1 329 36 36 ARG N N 127.282 0.065 1 330 37 37 GLU H H 8.458 0.006 1 331 37 37 GLU HA H 4.398 0.004 1 332 37 37 GLU HB2 H 1.925 0.009 2 333 37 37 GLU HB3 H 1.763 0.010 2 334 37 37 GLU C C 175.762 0.008 1 335 37 37 GLU CA C 55.477 0.038 1 336 37 37 GLU CB C 31.724 0.070 1 337 37 37 GLU CG C 36.238 0.000 1 338 37 37 GLU N N 124.628 0.030 1 339 38 38 GLU H H 8.628 0.007 1 340 38 38 GLU HA H 4.028 0.004 1 341 38 38 GLU HB2 H 1.973 0.001 2 342 38 38 GLU HB3 H 1.973 0.001 2 343 38 38 GLU HG2 H 2.245 0.001 2 344 38 38 GLU HG3 H 2.245 0.001 2 345 38 38 GLU C C 177.354 0.015 1 346 38 38 GLU CA C 57.924 0.092 1 347 38 38 GLU CB C 29.270 0.038 1 348 38 38 GLU CG C 35.968 0.000 1 349 38 38 GLU N N 123.236 0.030 1 350 39 39 GLY H H 8.670 0.006 1 351 39 39 GLY HA2 H 4.086 0.006 2 352 39 39 GLY HA3 H 3.735 0.003 2 353 39 39 GLY C C 173.954 0.008 1 354 39 39 GLY CA C 45.592 0.040 1 355 39 39 GLY N N 111.764 0.032 1 356 40 40 ARG H H 7.905 0.004 1 357 40 40 ARG HA H 4.589 0.010 1 358 40 40 ARG HB2 H 1.887 0.014 2 359 40 40 ARG HB3 H 1.691 0.009 2 360 40 40 ARG C C 175.874 0.000 1 361 40 40 ARG CA C 54.585 0.017 1 362 40 40 ARG CB C 32.502 0.045 1 363 40 40 ARG CG C 26.744 0.000 1 364 40 40 ARG CD C 43.260 0.000 1 365 40 40 ARG N N 118.313 0.092 1 366 41 41 HIS H H 8.512 0.008 1 367 41 41 HIS HA H 4.855 0.003 1 368 41 41 HIS HB2 H 3.131 0.011 2 369 41 41 HIS HB3 H 3.221 0.006 2 370 41 41 HIS C C 173.290 0.000 1 371 41 41 HIS CA C 54.206 0.033 1 372 41 41 HIS CB C 28.189 0.026 1 373 41 41 HIS N N 120.013 0.065 1 374 42 42 PRO HA H 4.640 0.005 1 375 42 42 PRO HB2 H 2.046 0.004 2 376 42 42 PRO HB3 H 1.777 0.000 2 377 42 42 PRO C C 175.777 0.000 1 378 42 42 PRO CA C 63.520 0.000 1 379 42 42 PRO CB C 32.493 0.000 1 380 43 43 GLN H H 8.524 0.005 1 381 43 43 GLN HA H 4.597 0.000 1 382 43 43 GLN HB2 H 1.797 0.000 2 383 43 43 GLN HB3 H 1.996 0.000 2 384 43 43 GLN C C 173.963 0.000 1 385 43 43 GLN CA C 54.484 0.078 1 386 43 43 GLN CB C 32.563 0.043 1 387 43 43 GLN CG C 33.786 0.000 1 388 43 43 GLN N N 120.474 0.047 1 389 44 44 GLU H H 8.751 0.011 1 390 44 44 GLU HA H 5.087 0.003 1 391 44 44 GLU HB2 H 1.849 0.017 2 392 44 44 GLU HB3 H 1.805 0.003 2 393 44 44 GLU HG2 H 2.015 0.008 2 394 44 44 GLU HG3 H 2.015 0.008 2 395 44 44 GLU C C 175.650 0.000 1 396 44 44 GLU CA C 55.435 0.045 1 397 44 44 GLU CB C 31.538 0.035 1 398 44 44 GLU CG C 36.913 0.000 1 399 44 44 GLU N N 122.323 0.030 1 400 45 45 HIS H H 9.202 0.039 1 401 45 45 HIS HA H 5.389 0.003 1 402 45 45 HIS HB2 H 3.130 0.027 2 403 45 45 HIS HB3 H 3.030 0.002 2 404 45 45 HIS C C 174.918 0.000 1 405 45 45 HIS CA C 53.158 0.061 1 406 45 45 HIS CB C 33.390 0.036 1 407 45 45 HIS N N 122.818 0.089 1 408 46 46 ARG H H 8.847 0.005 1 409 46 46 ARG HA H 5.217 0.006 1 410 46 46 ARG HB2 H 2.546 0.232 2 411 46 46 ARG HB3 H 1.792 0.027 2 412 46 46 ARG HG2 H 1.487 0.001 2 413 46 46 ARG HG3 H 1.487 0.001 2 414 46 46 ARG HD2 H 3.204 0.001 2 415 46 46 ARG HD3 H 3.158 0.005 2 416 46 46 ARG C C 176.255 0.023 1 417 46 46 ARG CA C 54.844 0.084 1 418 46 46 ARG CB C 32.393 0.068 1 419 46 46 ARG CG C 29.101 0.000 1 420 46 46 ARG CD C 43.242 0.071 1 421 46 46 ARG N N 122.260 0.063 1 422 47 47 GLY H H 8.210 0.007 1 423 47 47 GLY HA2 H 4.471 0.002 2 424 47 47 GLY HA3 H 3.862 0.004 2 425 47 47 GLY C C 171.175 0.008 1 426 47 47 GLY CA C 47.672 0.048 1 427 47 47 GLY N N 114.135 0.066 1 428 48 48 CYS H H 8.322 0.006 1 429 48 48 CYS HA H 5.192 0.006 1 430 48 48 CYS HB2 H 2.891 0.005 2 431 48 48 CYS HB3 H 2.443 0.006 2 432 48 48 CYS C C 173.522 0.008 1 433 48 48 CYS CA C 58.600 0.036 1 434 48 48 CYS CB C 44.933 0.031 1 435 48 48 CYS N N 118.698 0.026 1 436 49 49 GLY H H 8.679 0.006 1 437 49 49 GLY HA2 H 4.052 0.009 2 438 49 49 GLY HA3 H 2.235 0.005 2 439 49 49 GLY C C 170.413 0.008 1 440 49 49 GLY CA C 43.104 0.040 1 441 49 49 GLY N N 112.213 0.098 1 442 50 50 ASN H H 8.103 0.006 1 443 50 50 ASN HA H 4.028 0.002 1 444 50 50 ASN HB2 H 2.481 0.000 2 445 50 50 ASN HB3 H 2.345 0.000 2 446 50 50 ASN C C 173.574 0.000 1 447 50 50 ASN CA C 54.381 0.032 1 448 50 50 ASN CB C 42.721 0.000 1 449 50 50 ASN N N 115.420 0.032 1 450 51 51 LEU HA H 4.655 0.004 1 451 51 51 LEU HB2 H 1.519 0.003 2 452 51 51 LEU HB3 H 1.191 0.005 2 453 51 51 LEU HG H 1.340 0.004 1 454 51 51 LEU HD1 H 0.835 0.003 2 455 51 51 LEU HD2 H 0.807 0.003 2 456 51 51 LEU C C 176.323 0.000 1 457 51 51 LEU CA C 54.399 0.001 1 458 51 51 LEU CB C 45.606 0.044 1 459 51 51 LEU CG C 27.084 0.000 1 460 51 51 LEU CD1 C 25.081 0.010 2 461 51 51 LEU CD2 C 23.299 0.022 2 462 52 52 HIS H H 8.904 0.012 1 463 52 52 HIS HA H 4.987 0.007 1 464 52 52 HIS HB2 H 3.484 0.001 2 465 52 52 HIS HB3 H 3.142 0.003 2 466 52 52 HIS C C 176.442 0.000 1 467 52 52 HIS CA C 55.983 0.051 1 468 52 52 HIS CB C 26.270 0.016 1 469 52 52 HIS N N 115.835 0.042 1 470 53 53 ARG H H 8.876 0.007 1 471 53 53 ARG HA H 3.320 0.005 1 472 53 53 ARG HB2 H 1.318 0.001 2 473 53 53 ARG HB3 H 1.517 0.019 2 474 53 53 ARG HD2 H 1.968 0.005 2 475 53 53 ARG HD3 H 1.968 0.005 2 476 53 53 ARG C C 177.862 0.000 1 477 53 53 ARG CA C 57.358 0.061 1 478 53 53 ARG CB C 29.654 0.031 1 479 53 53 ARG CG C 25.871 0.000 1 480 53 53 ARG CD C 41.432 0.027 1 481 53 53 ARG N N 124.169 0.030 1 482 54 54 GLU H H 9.759 0.007 1 483 54 54 GLU HA H 4.033 0.002 1 484 54 54 GLU HB2 H 2.071 0.023 2 485 54 54 GLU HB3 H 2.071 0.023 2 486 54 54 GLU HG2 H 2.454 0.004 2 487 54 54 GLU HG3 H 2.454 0.004 2 488 54 54 GLU C C 177.704 0.008 1 489 54 54 GLU CA C 58.743 0.114 1 490 54 54 GLU CB C 26.944 0.037 1 491 54 54 GLU CG C 34.987 0.008 1 492 54 54 GLU N N 118.465 0.029 1 493 55 55 LEU H H 7.351 0.005 1 494 55 55 LEU HA H 4.056 0.004 1 495 55 55 LEU HB2 H 1.397 0.002 2 496 55 55 LEU HB3 H 0.883 0.004 2 497 55 55 LEU HG H 0.899 0.000 1 498 55 55 LEU HD1 H 0.788 0.001 2 499 55 55 LEU HD2 H 0.717 0.001 2 500 55 55 LEU C C 177.601 0.007 1 501 55 55 LEU CA C 55.882 0.053 1 502 55 55 LEU CB C 41.225 0.046 1 503 55 55 LEU CG C 26.911 0.000 1 504 55 55 LEU CD1 C 25.346 0.016 2 505 55 55 LEU CD2 C 21.895 0.023 2 506 55 55 LEU N N 120.238 0.024 1 507 56 56 CYS H H 7.640 0.007 1 508 56 56 CYS HA H 4.261 0.002 1 509 56 56 CYS HB2 H 2.809 0.000 2 510 56 56 CYS HB3 H 2.809 0.000 2 511 56 56 CYS C C 175.060 0.008 1 512 56 56 CYS CA C 55.883 0.085 1 513 56 56 CYS CB C 38.516 0.006 1 514 56 56 CYS N N 115.234 0.028 1 515 57 57 ARG H H 7.626 0.011 1 516 57 57 ARG HA H 4.484 0.003 1 517 57 57 ARG HB2 H 1.883 0.000 2 518 57 57 ARG HB3 H 1.782 0.000 2 519 57 57 ARG C C 176.114 0.000 1 520 57 57 ARG CA C 55.323 0.115 1 521 57 57 ARG CB C 31.650 0.087 1 522 57 57 ARG CG C 27.143 0.000 1 523 57 57 ARG CD C 43.300 0.000 1 524 57 57 ARG N N 119.272 0.021 1 525 58 58 GLY H H 8.139 0.009 1 526 58 58 GLY HA2 H 4.141 0.004 2 527 58 58 GLY HA3 H 3.885 0.003 2 528 58 58 GLY C C 173.663 0.000 1 529 58 58 GLY CA C 45.357 0.024 1 530 58 58 GLY N N 108.813 0.020 1 531 59 59 ARG H H 8.216 0.005 1 532 59 59 ARG HA H 4.756 0.000 1 533 59 59 ARG C C 174.784 0.000 1 534 59 59 ARG CA C 53.834 0.009 1 535 59 59 ARG CB C 30.716 0.000 1 536 59 59 ARG N N 121.042 0.029 1 537 60 60 PRO HA H 4.474 0.000 1 538 60 60 PRO HB2 H 2.140 0.000 2 539 60 60 PRO HB3 H 2.002 0.000 2 540 60 60 PRO C C 176.726 0.000 1 541 60 60 PRO CA C 63.849 0.029 1 542 60 60 PRO CB C 31.909 0.002 1 543 60 60 PRO CG C 27.452 0.000 1 544 60 60 PRO CD C 50.634 0.000 1 545 61 61 THR H H 7.940 0.007 1 546 61 61 THR HA H 4.426 0.027 1 547 61 61 THR HB H 4.473 0.004 1 548 61 61 THR HG2 H 1.208 0.002 1 549 61 61 THR C C 174.238 0.008 1 550 61 61 THR CA C 61.219 0.060 1 551 61 61 THR CB C 70.449 0.097 1 552 61 61 THR CG2 C 21.723 0.049 1 553 61 61 THR N N 110.945 0.023 1 554 62 62 GLU H H 8.342 0.008 1 555 62 62 GLU HA H 4.170 0.000 1 556 62 62 GLU HB2 H 1.791 0.000 2 557 62 62 GLU HB3 H 1.791 0.000 2 558 62 62 GLU C C 175.889 0.000 1 559 62 62 GLU CA C 57.090 0.008 1 560 62 62 GLU CB C 30.109 0.022 1 561 62 62 GLU CG C 36.014 0.000 1 562 62 62 GLU N N 119.936 0.025 1 563 63 63 PHE H H 8.137 0.006 1 564 63 63 PHE HA H 4.599 0.004 1 565 63 63 PHE HB2 H 3.000 0.000 2 566 63 63 PHE HB3 H 3.256 0.000 2 567 63 63 PHE C C 175.367 0.015 1 568 63 63 PHE CA C 58.150 0.016 1 569 63 63 PHE CB C 39.511 0.041 1 570 63 63 PHE N N 117.934 0.016 1 571 64 64 VAL H H 7.792 0.009 1 572 64 64 VAL HA H 4.383 0.016 1 573 64 64 VAL HB H 2.087 0.004 1 574 64 64 VAL HG1 H 0.954 0.001 2 575 64 64 VAL HG2 H 0.963 0.004 2 576 64 64 VAL C C 174.649 0.000 1 577 64 64 VAL CA C 62.287 0.089 1 578 64 64 VAL CB C 33.405 0.039 1 579 64 64 VAL CG1 C 21.215 0.024 2 580 64 64 VAL CG2 C 21.320 0.011 2 581 64 64 VAL N N 120.294 0.023 1 582 65 65 ASN H H 8.455 0.007 1 583 65 65 ASN HA H 4.897 0.003 1 584 65 65 ASN HB2 H 2.885 0.000 2 585 65 65 ASN HB3 H 2.885 0.000 2 586 65 65 ASN C C 173.716 0.007 1 587 65 65 ASN CA C 52.908 0.043 1 588 65 65 ASN CB C 40.357 0.017 1 589 65 65 ASN N N 121.166 0.037 1 590 66 66 HIS H H 8.128 0.008 1 591 66 66 HIS HA H 5.051 0.006 1 592 66 66 HIS HB2 H 3.336 0.008 2 593 66 66 HIS HB3 H 3.013 0.008 2 594 66 66 HIS C C 172.730 0.007 1 595 66 66 HIS CA C 55.764 0.061 1 596 66 66 HIS CB C 31.856 0.040 1 597 66 66 HIS N N 121.303 0.024 1 598 67 67 TYR H H 9.065 0.005 1 599 67 67 TYR HA H 4.937 0.004 1 600 67 67 TYR HB2 H 2.953 0.011 2 601 67 67 TYR HB3 H 2.836 0.008 2 602 67 67 TYR C C 174.178 0.008 1 603 67 67 TYR CA C 57.181 0.062 1 604 67 67 TYR CB C 42.147 0.011 1 605 67 67 TYR N N 125.626 0.075 1 606 68 68 CYS H H 7.902 0.006 1 607 68 68 CYS HA H 5.799 0.021 1 608 68 68 CYS HB2 H 2.895 0.003 2 609 68 68 CYS HB3 H 2.702 0.003 2 610 68 68 CYS C C 171.347 0.000 1 611 68 68 CYS CA C 51.895 0.046 1 612 68 68 CYS CB C 45.198 0.064 1 613 68 68 CYS N N 123.801 0.019 1 614 69 69 CYS H H 8.843 0.004 1 615 69 69 CYS HA H 4.782 0.004 1 616 69 69 CYS HB2 H 3.556 0.005 2 617 69 69 CYS HB3 H 3.172 0.003 2 618 69 69 CYS C C 173.552 0.007 1 619 69 69 CYS CA C 54.996 0.013 1 620 69 69 CYS CB C 44.900 0.022 1 621 69 69 CYS N N 115.715 0.048 1 622 70 70 ASP H H 8.531 0.004 1 623 70 70 ASP HA H 5.164 0.003 1 624 70 70 ASP HB2 H 2.915 0.004 2 625 70 70 ASP HB3 H 2.665 0.004 2 626 70 70 ASP C C 174.507 0.008 1 627 70 70 ASP CA C 54.827 0.066 1 628 70 70 ASP CB C 42.481 0.028 1 629 70 70 ASP N N 120.487 0.034 1 630 71 71 SER H H 7.641 0.005 1 631 71 71 SER HA H 4.896 0.003 1 632 71 71 SER HB2 H 4.057 0.002 2 633 71 71 SER HB3 H 3.852 0.003 2 634 71 71 SER C C 173.387 0.007 1 635 71 71 SER CA C 57.709 0.044 1 636 71 71 SER CB C 66.587 0.017 1 637 71 71 SER N N 113.179 0.031 1 638 72 72 HIS H H 8.308 0.007 1 639 72 72 HIS HA H 4.538 0.005 1 640 72 72 HIS HB2 H 3.068 0.005 2 641 72 72 HIS HB3 H 3.068 0.005 2 642 72 72 HIS C C 176.173 0.000 1 643 72 72 HIS CA C 58.734 0.028 1 644 72 72 HIS CB C 31.776 0.025 1 645 72 72 HIS N N 119.348 0.018 1 646 73 73 LEU H H 9.769 0.005 1 647 73 73 LEU HA H 3.768 0.003 1 648 73 73 LEU HB2 H 1.593 0.009 2 649 73 73 LEU HB3 H 1.569 0.009 2 650 73 73 LEU HG H 1.560 0.000 1 651 73 73 LEU HD1 H 0.623 0.007 2 652 73 73 LEU HD2 H 0.536 0.006 2 653 73 73 LEU C C 178.572 0.007 1 654 73 73 LEU CA C 56.602 0.049 1 655 73 73 LEU CB C 40.002 0.042 1 656 73 73 LEU CG C 26.588 0.000 1 657 73 73 LEU CD1 C 25.601 0.032 2 658 73 73 LEU CD2 C 22.531 0.049 2 659 73 73 LEU N N 123.124 0.024 1 660 74 74 CYS H H 8.488 0.009 1 661 74 74 CYS HA H 4.422 0.006 1 662 74 74 CYS HB2 H 3.842 0.006 2 663 74 74 CYS HB3 H 3.407 0.008 2 664 74 74 CYS C C 174.644 0.020 1 665 74 74 CYS CA C 58.560 0.063 1 666 74 74 CYS CB C 44.268 0.045 1 667 74 74 CYS N N 116.789 0.036 1 668 75 75 ASN H H 8.432 0.008 1 669 75 75 ASN HA H 4.418 0.013 1 670 75 75 ASN HB2 H 3.274 0.001 2 671 75 75 ASN HB3 H 2.417 0.009 2 672 75 75 ASN C C 175.216 0.003 1 673 75 75 ASN CA C 52.578 0.056 1 674 75 75 ASN CB C 37.613 0.046 1 675 75 75 ASN N N 118.193 0.028 1 676 76 76 HIS H H 7.768 0.006 1 677 76 76 HIS HA H 4.167 0.002 1 678 76 76 HIS HB2 H 3.378 0.000 2 679 76 76 HIS HB3 H 3.206 0.010 2 680 76 76 HIS C C 174.631 0.003 1 681 76 76 HIS CA C 59.328 0.027 1 682 76 76 HIS CB C 29.708 0.038 1 683 76 76 HIS N N 120.329 0.026 1 684 77 77 ASN H H 8.457 0.007 1 685 77 77 ASN HA H 4.558 0.003 1 686 77 77 ASN HB2 H 2.745 0.007 2 687 77 77 ASN HB3 H 2.591 0.006 2 688 77 77 ASN C C 174.522 0.008 1 689 77 77 ASN CA C 52.864 0.060 1 690 77 77 ASN CB C 38.719 0.013 1 691 77 77 ASN N N 115.167 0.020 1 692 78 78 VAL H H 6.691 0.005 1 693 78 78 VAL HA H 3.843 0.003 1 694 78 78 VAL HB H 1.529 0.004 1 695 78 78 VAL HG1 H 0.798 0.001 2 696 78 78 VAL HG2 H 0.207 0.002 2 697 78 78 VAL C C 174.709 0.000 1 698 78 78 VAL CA C 62.643 0.050 1 699 78 78 VAL CB C 33.309 0.008 1 700 78 78 VAL CG1 C 21.360 0.000 2 701 78 78 VAL CG2 C 19.821 0.016 2 702 78 78 VAL N N 119.202 0.022 1 703 79 79 SER HA H 4.846 0.004 1 704 79 79 SER HB2 H 3.644 0.002 2 705 79 79 SER HB3 H 3.579 0.002 2 706 79 79 SER C C 174.082 0.000 1 707 79 79 SER CA C 56.222 0.026 1 708 79 79 SER CB C 64.855 0.040 1 709 80 80 LEU H H 9.623 0.046 1 710 80 80 LEU HA H 4.360 0.004 1 711 80 80 LEU HB2 H 1.533 0.000 2 712 80 80 LEU HB3 H 1.533 0.000 2 713 80 80 LEU HD1 H 0.691 0.001 2 714 80 80 LEU HD2 H 0.558 0.001 2 715 80 80 LEU C C 176.897 0.008 1 716 80 80 LEU CA C 54.300 0.049 1 717 80 80 LEU CB C 42.671 0.024 1 718 80 80 LEU CG C 27.216 0.000 1 719 80 80 LEU CD1 C 25.567 0.015 2 720 80 80 LEU CD2 C 22.064 0.006 2 721 80 80 LEU N N 126.815 0.070 1 722 81 81 VAL H H 7.824 0.008 1 723 81 81 VAL HA H 3.944 0.003 1 724 81 81 VAL HB H 1.932 0.003 1 725 81 81 VAL HG1 H 0.798 0.002 2 726 81 81 VAL HG2 H 0.768 0.002 2 727 81 81 VAL C C 175.889 0.015 1 728 81 81 VAL CA C 62.536 0.053 1 729 81 81 VAL CB C 32.869 0.031 1 730 81 81 VAL CG1 C 21.238 0.017 2 731 81 81 VAL CG2 C 20.668 0.047 2 732 81 81 VAL N N 117.921 0.029 1 733 82 82 LEU H H 8.059 0.006 1 734 82 82 LEU HA H 4.291 0.003 1 735 82 82 LEU HB2 H 1.519 0.000 2 736 82 82 LEU HB3 H 1.519 0.000 2 737 82 82 LEU HD1 H 0.802 0.003 2 738 82 82 LEU HD2 H 0.737 0.002 2 739 82 82 LEU C C 177.197 0.007 1 740 82 82 LEU CA C 55.131 0.045 1 741 82 82 LEU CB C 42.291 0.051 1 742 82 82 LEU CG C 26.851 0.000 1 743 82 82 LEU CD1 C 24.992 0.025 2 744 82 82 LEU CD2 C 23.557 0.034 2 745 82 82 LEU N N 124.533 0.038 1 746 83 83 GLU H H 8.047 0.009 1 747 83 83 GLU HA H 4.182 0.003 1 748 83 83 GLU HB2 H 1.905 0.000 2 749 83 83 GLU HB3 H 1.905 0.000 2 750 83 83 GLU C C 175.897 0.007 1 751 83 83 GLU CA C 56.515 0.014 1 752 83 83 GLU CB C 30.167 0.019 1 753 83 83 GLU CG C 35.908 0.000 1 754 83 83 GLU N N 120.926 0.031 1 755 84 84 ALA H H 8.162 0.005 1 756 84 84 ALA HA H 4.304 0.002 1 757 84 84 ALA HB H 1.335 0.004 1 758 84 84 ALA C C 177.704 0.008 1 759 84 84 ALA CA C 52.535 0.040 1 760 84 84 ALA CB C 19.334 0.038 1 761 84 84 ALA N N 124.350 0.022 1 762 85 85 THR H H 7.981 0.007 1 763 85 85 THR HA H 4.264 0.004 1 764 85 85 THR HB H 4.144 0.003 1 765 85 85 THR HG2 H 1.146 0.001 1 766 85 85 THR C C 174.231 0.000 1 767 85 85 THR CA C 61.831 0.071 1 768 85 85 THR CB C 69.955 0.071 1 769 85 85 THR CG2 C 21.743 0.010 1 770 85 85 THR N N 112.934 0.022 1 771 86 86 GLN H H 8.217 0.006 1 772 86 86 GLN HA H 4.610 0.000 1 773 86 86 GLN C C 173.352 0.000 1 774 86 86 GLN CA C 53.606 0.000 1 775 86 86 GLN CB C 29.094 0.000 1 776 86 86 GLN N N 123.516 0.032 1 777 88 88 PRO HA H 4.413 0.001 1 778 88 88 PRO HB2 H 2.276 0.000 2 779 88 88 PRO HB3 H 1.895 0.000 2 780 88 88 PRO C C 176.930 0.000 1 781 88 88 PRO CA C 63.105 0.042 1 782 88 88 PRO CB C 32.160 0.019 1 783 88 88 PRO CG C 27.295 0.000 1 784 88 88 PRO CD C 50.713 0.000 1 785 89 89 SER H H 8.358 0.008 1 786 89 89 SER HA H 4.419 0.002 1 787 89 89 SER HB2 H 3.846 0.006 2 788 89 89 SER HB3 H 3.846 0.006 2 789 89 89 SER C C 174.469 0.008 1 790 89 89 SER CA C 58.378 0.065 1 791 89 89 SER CB C 63.995 0.037 1 792 89 89 SER N N 116.298 0.025 1 793 90 90 GLU H H 8.338 0.012 1 794 90 90 GLU HA H 4.647 0.000 1 795 90 90 GLU C C 175.971 0.017 1 796 90 90 GLU CA C 56.350 0.053 1 797 90 90 GLU CB C 30.349 0.015 1 798 90 90 GLU N N 122.340 0.065 1 799 91 91 GLN H H 8.317 0.008 1 800 91 91 GLN HA H 4.603 0.002 1 801 91 91 GLN C C 173.879 0.000 1 802 91 91 GLN CA C 53.624 0.052 1 803 91 91 GLN CB C 29.090 0.000 1 804 91 91 GLN N N 122.043 0.026 1 805 92 92 PRO HA H 4.417 0.000 1 806 92 92 PRO HB2 H 1.949 0.000 2 807 92 92 PRO HB3 H 2.260 0.000 2 808 92 92 PRO C C 177.488 0.000 1 809 92 92 PRO CA C 63.383 0.040 1 810 92 92 PRO CB C 32.153 0.009 1 811 92 92 PRO CG C 27.255 0.000 1 812 92 92 PRO CD C 50.725 0.000 1 813 93 93 GLY H H 8.480 0.007 1 814 93 93 GLY HA2 H 4.037 0.003 2 815 93 93 GLY HA3 H 3.979 0.018 2 816 93 93 GLY C C 174.619 0.000 1 817 93 93 GLY CA C 45.343 0.029 1 818 93 93 GLY N N 109.201 0.024 1 819 94 94 THR H H 8.044 0.005 1 820 94 94 THR HA H 4.356 0.007 1 821 94 94 THR HB H 4.252 0.002 1 822 94 94 THR HG2 H 1.151 0.000 1 823 94 94 THR C C 174.510 0.005 1 824 94 94 THR CA C 61.816 0.041 1 825 94 94 THR CB C 69.913 0.053 1 826 94 94 THR CG2 C 21.401 0.024 1 827 94 94 THR N N 112.828 0.016 1 828 95 95 ASP H H 8.413 0.007 1 829 95 95 ASP HA H 4.606 0.000 1 830 95 95 ASP HB2 H 2.679 0.000 2 831 95 95 ASP HB3 H 2.679 0.000 2 832 95 95 ASP C C 176.584 0.008 1 833 95 95 ASP CA C 54.631 0.005 1 834 95 95 ASP CB C 41.067 0.017 1 835 95 95 ASP N N 122.173 0.023 1 836 96 96 GLY H H 8.290 0.007 1 837 96 96 GLY HA2 H 3.935 0.002 2 838 96 96 GLY HA3 H 3.893 0.013 2 839 96 96 GLY C C 173.454 0.000 1 840 96 96 GLY CA C 45.665 0.049 1 841 96 96 GLY N N 109.220 0.028 1 842 97 97 GLN H H 7.776 0.007 1 843 97 97 GLN HA H 4.156 0.000 1 844 97 97 GLN C C 180.611 0.000 1 845 97 97 GLN CA C 57.261 0.000 1 846 97 97 GLN CB C 30.399 0.000 1 847 97 97 GLN N N 124.505 0.026 1 stop_ save_