data_19403 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The Clip-segment of the von Willebrand domain 1 of the BMP modulator protein Crossveinless 2 is preformed ; _BMRB_accession_number 19403 _BMRB_flat_file_name bmr19403.str _Entry_type original _Submission_date 2013-08-02 _Accession_date 2013-08-02 _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 Mueller Thomas D. . 2 Fiebig Juliane E. . 3 Weidauer Stella E. . 4 Qiu Li-Yan . . 5 Bauer Markus . . 6 Schmieder Peter . . 7 Beerbaum Monika . . 8 Zhang Jin-Li . . 9 Oschkinat Hartmut . . 10 Sebald Walter . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 347 "13C chemical shifts" 195 "15N chemical shifts" 63 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-10-14 original author . stop_ _Original_release_date 2013-10-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The Clip-Segment of the von Willebrand Domain 1 of the BMP Modulator Protein Crossveinless 2 Is Preformed' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24071977 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fiebig Juliane E. . 2 Weidauer Stella E. . 3 Qiu Li-Yan . . 4 Bauer Markus . . 5 Schmieder Peter . . 6 Beerbaum Monika . . 7 Zhang Jin-Li . . 8 Oschkinat Hartmut . . 9 Sebald Walter . . 10 Mueller Thomas D. . stop_ _Journal_abbreviation Molecules _Journal_volume 18 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11658 _Page_last 11682 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Clip-segment of the von Willebrand domain 1 of Crossveinless 2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Clip-segment of the von Willebrand domain 1 of Crossveinless 2' $entity 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 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 7192.319 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 67 _Mol_residue_sequence ; WLITGTEASCENEGEVLHIP NITDNPCISCVCLNQKAECK QEKCAPLAEDCALVVKQTGA CCEKCKG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 TRP 2 1 LEU 3 2 ILE 4 3 THR 5 4 GLY 6 5 THR 7 6 GLU 8 7 ALA 9 8 SER 10 9 CYS 11 10 GLU 12 11 ASN 13 12 GLU 14 13 GLY 15 14 GLU 16 15 VAL 17 16 LEU 18 17 HIS 19 18 ILE 20 19 PRO 21 20 ASN 22 21 ILE 23 22 THR 24 23 ASP 25 24 ASN 26 25 PRO 27 26 CYS 28 27 ILE 29 28 SER 30 29 CYS 31 30 VAL 32 31 CYS 33 32 LEU 34 33 ASN 35 34 GLN 36 35 LYS 37 36 ALA 38 37 GLU 39 38 CYS 40 39 LYS 41 40 GLN 42 41 GLU 43 42 LYS 44 43 CYS 45 44 ALA 46 45 PRO 47 46 LEU 48 47 ALA 49 48 GLU 50 49 ASP 51 50 CYS 52 51 ALA 53 52 LEU 54 53 VAL 55 54 VAL 56 55 LYS 57 56 GLN 58 57 THR 59 58 GLY 60 59 ALA 61 60 CYS 62 61 CYS 63 62 GLU 64 63 LYS 65 64 CYS 66 65 LYS 67 66 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-25 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 2MBK "The Clip-segment Of The Von Willebrand Domain 1 Of The Bmp Modulator Protein Crossveinless 2 Is Preformed" 100.00 69 100.00 100.00 2.19e-38 PDB 3BK3 "Crystal Structure Of The Complex Of Bmp-2 And The First Von Willebrand Domain Type C Of Crossveinless-2" 100.00 67 100.00 100.00 2.58e-38 GB AAI46643 "Bmper protein [Danio rerio]" 98.51 668 100.00 100.00 1.63e-33 GB AAI62513 "Bmper protein [Danio rerio]" 98.51 668 100.00 100.00 1.63e-33 GB AAX14720 "crossveinless 2 [Danio rerio]" 98.51 668 100.00 100.00 1.31e-33 GB ABD48948 "Bmper [Danio rerio]" 98.51 668 100.00 100.00 1.63e-33 GB AJG06024 "Bmper, partial [Danio rerio]" 98.51 609 100.00 100.00 7.04e-34 REF NP_001018323 "BMP-binding endothelial regulator protein precursor [Danio rerio]" 98.51 668 100.00 100.00 1.31e-33 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 zebrafish 7955 Eukaryota Metazoa Danio rerio 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 $entity 'recombinant technology' . Escherichia coli BL21(DE3) pET32a 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 $entity 2 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 20 mM 'natural abundance' D2O 5 % [U-2H] 'sodium azide' 0.2 % 'natural abundance' H2O 95 % [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.5 mM '[U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 20 mM 'natural abundance' D2O 5 % [U-2H] 'sodium azide' 0.2 % 'natural abundance' H2O 95 % [U-2H] stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 2 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 20 mM 'natural abundance' D2O 5 % [U-2H] 'sodium azide' 0.2 % 'natural abundance' H2O 95 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_AURELIA _Saveframe_category software _Name AURELIA _Version 3.85 loop_ _Vendor _Address _Electronic_address 'Neidig, Geyer, Gorler, Antz, Saffrich, Beneicke, Kalbitzer' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.29 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . 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 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_3 save_ save_2D_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _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' 0.04 . M pH 6.6 . 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 water C 13 protons ppm 4.76 internal indirect . . . 0.251449530 water H 1 protons ppm 4.76 internal direct . . . 1.0 water N 15 protons ppm 4.76 internal 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-1H TOCSY' '3D 1H-15N TOCSY' '2D DQF-COSY' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HBHA(CO)NH' '3D H(CCO)NH' stop_ loop_ _Sample_label $sample_3 $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Clip-segment of the von Willebrand domain 1 of Crossveinless 2' _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 -1 1 TRP H H 8.180 0.02 . 2 -1 1 TRP HA H 4.690 0.02 . 3 -1 1 TRP HB2 H 3.100 0.02 . 4 -1 1 TRP HB3 H 3.180 0.02 . 5 -1 1 TRP HD1 H 7.070 0.02 . 6 -1 1 TRP HE1 H 10.020 0.02 . 7 -1 1 TRP HE3 H 7.460 0.02 . 8 -1 1 TRP HZ2 H 7.360 0.02 . 9 -1 1 TRP HZ3 H 6.990 0.02 . 10 -1 1 TRP HH2 H 7.080 0.02 . 11 -1 1 TRP C C 177.310 0.30 . 12 -1 1 TRP CA C 56.670 0.30 . 13 -1 1 TRP CB C 29.770 0.30 . 14 -1 1 TRP N N 122.420 0.30 . 15 1 2 LEU H H 8.050 0.02 . 16 1 2 LEU HA H 4.320 0.02 . 17 1 2 LEU HB2 H 1.360 0.02 . 18 1 2 LEU HB3 H 1.360 0.02 . 19 1 2 LEU HD1 H 0.710 0.02 . 20 1 2 LEU HD2 H 0.710 0.02 . 21 1 2 LEU C C 178.720 0.30 . 22 1 2 LEU CA C 54.670 0.30 . 23 1 2 LEU CB C 42.440 0.30 . 24 1 2 LEU N N 123.770 0.30 . 25 2 3 ILE H H 8.080 0.02 . 26 2 3 ILE HA H 4.210 0.02 . 27 2 3 ILE HB H 1.744 0.02 . 28 2 3 ILE HG13 H 1.150 0.02 . 29 2 3 ILE HG2 H 0.830 0.02 . 30 2 3 ILE HD1 H 0.790 0.02 . 31 2 3 ILE C C 178.250 0.30 . 32 2 3 ILE CA C 60.400 0.30 . 33 2 3 ILE CB C 38.270 0.30 . 34 2 3 ILE N N 122.420 0.30 . 35 3 4 THR H H 8.250 0.02 . 36 3 4 THR HA H 4.300 0.02 . 37 3 4 THR HB H 4.160 0.02 . 38 3 4 THR HG2 H 1.110 0.02 . 39 3 4 THR C C 177.090 0.30 . 40 3 4 THR CA C 61.440 0.30 . 41 3 4 THR CB C 69.950 0.30 . 42 3 4 THR N N 117.190 0.30 . 43 4 5 GLY H H 8.430 0.02 . 44 4 5 GLY HA2 H 3.860 0.02 . 45 4 5 GLY HA3 H 4.070 0.02 . 46 4 5 GLY C C 177.090 0.30 . 47 4 5 GLY CA C 45.220 0.30 . 48 4 5 GLY N N 110.030 0.30 . 49 5 6 THR H H 8.430 0.02 . 50 5 6 THR HA H 4.160 0.02 . 51 5 6 THR HB H 4.160 0.02 . 52 5 6 THR HG2 H 1.110 0.02 . 53 5 6 THR C C 177.130 0.30 . 54 5 6 THR CA C 62.660 0.30 . 55 5 6 THR CB C 69.170 0.30 . 56 5 6 THR N N 113.900 0.30 . 57 6 7 GLU H H 8.610 0.02 . 58 6 7 GLU HA H 4.260 0.02 . 59 6 7 GLU HB2 H 1.950 0.02 . 60 6 7 GLU HB3 H 1.950 0.02 . 61 6 7 GLU HG2 H 2.200 0.02 . 62 6 7 GLU HG3 H 2.200 0.02 . 63 6 7 GLU C C 177.900 0.30 . 64 6 7 GLU CA C 56.670 0.30 . 65 6 7 GLU CB C 29.420 0.30 . 66 6 7 GLU N N 122.220 0.30 . 67 7 8 ALA H H 7.910 0.02 . 68 7 8 ALA HA H 4.260 0.02 . 69 7 8 ALA HB H 1.290 0.02 . 70 7 8 ALA C C 179.120 0.30 . 71 7 8 ALA CA C 52.070 0.30 . 72 7 8 ALA CB C 19.530 0.30 . 73 7 8 ALA N N 122.990 0.30 . 74 8 9 SER H H 7.990 0.02 . 75 8 9 SER HA H 4.780 0.02 . 76 8 9 SER HB2 H 3.850 0.02 . 77 8 9 SER HB3 H 3.850 0.02 . 78 8 9 SER C C 175.196 0.30 . 79 8 9 SER CA C 57.880 0.30 . 80 8 9 SER CB C 64.130 0.30 . 81 8 9 SER N N 114.870 0.30 . 82 9 10 CYS H H 7.950 0.02 . 83 9 10 CYS HA H 4.760 0.02 . 84 9 10 CYS HB2 H 3.300 0.02 . 85 9 10 CYS HB3 H 3.040 0.02 . 86 9 10 CYS C C 175.254 0.30 . 87 9 10 CYS CA C 54.240 0.30 . 88 9 10 CYS CB C 45.910 0.30 . 89 9 10 CYS N N 118.160 0.30 . 90 10 11 GLU H H 8.390 0.02 . 91 10 11 GLU HA H 4.460 0.02 . 92 10 11 GLU HB2 H 1.770 0.02 . 93 10 11 GLU HB3 H 1.960 0.02 . 94 10 11 GLU HG2 H 2.100 0.02 . 95 10 11 GLU HG3 H 2.100 0.02 . 96 10 11 GLU C C 178.450 0.30 . 97 10 11 GLU CA C 56.840 0.30 . 98 10 11 GLU CB C 32.200 0.30 . 99 10 11 GLU N N 117.380 0.30 . 100 11 12 ASN H H 8.430 0.02 . 101 11 12 ASN HA H 4.870 0.02 . 102 11 12 ASN HB2 H 2.480 0.02 . 103 11 12 ASN HB3 H 2.750 0.02 . 104 11 12 ASN C C 175.920 0.30 . 105 11 12 ASN CA C 51.640 0.30 . 106 11 12 ASN CB C 37.660 0.03 . 107 11 12 ASN N N 119.320 0.30 . 108 12 13 GLU H H 8.290 0.02 . 109 12 13 GLU HA H 3.570 0.02 . 110 12 13 GLU HB2 H 1.870 0.02 . 111 12 13 GLU HB3 H 1.870 0.02 . 112 12 13 GLU HG2 H 2.150 0.02 . 113 12 13 GLU HG3 H 2.300 0.02 . 114 12 13 GLU C C 180.140 0.30 . 115 12 13 GLU CA C 57.800 0.30 . 116 12 13 GLU CB C 29.340 0.30 . 117 12 13 GLU N N 124.740 0.30 . 118 13 14 GLY H H 9.480 0.02 . 119 13 14 GLY HA2 H 3.540 0.02 . 120 13 14 GLY HA3 H 4.150 0.02 . 121 13 14 GLY C C 175.910 0.30 . 122 13 14 GLY CA C 44.960 0.30 . 123 13 14 GLY N N 114.870 0.30 . 124 14 15 GLU H H 7.610 0.02 . 125 14 15 GLU HA H 4.160 0.02 . 126 14 15 GLU HB2 H 1.860 0.02 . 127 14 15 GLU HB3 H 1.930 0.02 . 128 14 15 GLU HG2 H 2.170 0.02 . 129 14 15 GLU HG3 H 2.170 0.02 . 130 14 15 GLU C C 177.760 0.30 . 131 14 15 GLU CA C 56.320 0.30 . 132 14 15 GLU CB C 31.160 0.30 . 133 14 15 GLU N N 121.060 0.30 . 134 15 16 VAL H H 8.310 0.02 . 135 15 16 VAL HA H 3.960 0.02 . 136 15 16 VAL HB H 1.870 0.02 . 137 15 16 VAL HG1 H 0.990 0.02 . 138 15 16 VAL HG2 H 0.820 0.02 . 139 15 16 VAL C C 177.870 0.30 . 140 15 16 VAL CA C 63.350 0.30 . 141 15 16 VAL CB C 31.510 0.30 . 142 15 16 VAL N N 123.960 0.30 . 143 16 17 LEU H H 8.000 0.02 . 144 16 17 LEU HA H 4.450 0.02 . 145 16 17 LEU HB2 H 1.110 0.02 . 146 16 17 LEU HB3 H 1.110 0.02 . 147 16 17 LEU HG H 1.470 0.02 . 148 16 17 LEU HD1 H 0.740 0.02 . 149 16 17 LEU HD2 H 0.600 0.02 . 150 16 17 LEU C C 177.600 0.30 . 151 16 17 LEU CA C 53.030 0.30 . 152 16 17 LEU CB C 44.440 0.30 . 153 16 17 LEU N N 127.250 0.30 . 154 17 18 HIS H H 8.560 0.02 . 155 17 18 HIS HA H 4.770 0.02 . 156 17 18 HIS HB2 H 2.840 0.02 . 157 17 18 HIS HB3 H 2.840 0.02 . 158 17 18 HIS HD2 H 6.970 0.02 . 159 17 18 HIS HE1 H 8.030 0.02 . 160 17 18 HIS C C 176.690 0.30 . 161 17 18 HIS CA C 54.670 0.30 . 162 17 18 HIS CB C 30.380 0.30 . 163 17 18 HIS N N 121.450 0.30 . 164 18 19 ILE H H 8.650 0.02 . 165 18 19 ILE HA H 4.420 0.02 . 166 18 19 ILE HB H 1.560 0.02 . 167 18 19 ILE HG12 H 1.200 0.02 . 168 18 19 ILE HG13 H 1.200 0.02 . 169 18 19 ILE HG2 H 0.820 0.02 . 170 18 19 ILE HD1 H 0.650 0.02 . 171 18 19 ILE C C 175.600 0.30 . 172 18 19 ILE CA C 57.710 0.30 . 173 18 19 ILE CB C 40.530 0.30 . 174 18 19 ILE N N 126.290 0.30 . 175 19 20 PRO HA H 4.060 0.02 . 176 19 20 PRO HB2 H 2.260 0.02 . 177 19 20 PRO HB3 H 1.790 0.02 . 178 19 20 PRO HG2 H 2.010 0.02 . 179 19 20 PRO HG3 H 2.010 0.02 . 180 19 20 PRO HD2 H 3.660 0.02 . 181 19 20 PRO HD3 H 3.660 0.02 . 182 19 20 PRO C C 178.800 0.30 . 183 19 20 PRO CA C 57.710 0.30 . 184 19 20 PRO CB C 40.530 0.30 . 185 20 21 ASN H H 8.820 0.02 . 186 20 21 ASN HA H 4.290 0.02 . 187 20 21 ASN HB2 H 2.880 0.02 . 188 20 21 ASN HB3 H 3.050 0.02 . 189 20 21 ASN C C 176.710 0.30 . 190 20 21 ASN CA C 55.710 0.30 . 191 20 21 ASN CB C 37.750 0.30 . 192 20 21 ASN N N 115.256 0.30 . 193 21 22 ILE H H 8.120 0.02 . 194 21 22 ILE HA H 4.280 0.02 . 195 21 22 ILE HB H 1.700 0.02 . 196 21 22 ILE HG12 H 1.100 0.02 . 197 21 22 ILE HG13 H 1.250 0.02 . 198 21 22 ILE HG2 H 0.770 0.02 . 199 21 22 ILE HD1 H 0.620 0.02 . 200 21 22 ILE C C 179.210 0.30 . 201 21 22 ILE CA C 62.390 0.30 . 202 21 22 ILE CB C 38.790 0.30 . 203 21 22 ILE N N 118.350 0.30 . 204 22 23 THR H H 8.250 0.02 . 205 22 23 THR HA H 4.760 0.20 . 206 22 23 THR HB H 4.230 0.02 . 207 22 23 THR HG2 H 1.140 0.02 . 208 22 23 THR C C 176.840 0.30 . 209 22 23 THR CA C 62.660 0.30 . 210 22 23 THR CB C 67.950 0.30 . 211 22 23 THR N N 107.130 0.30 . 212 23 24 ASP H H 7.940 0.02 . 213 23 24 ASP HA H 4.380 0.02 . 214 23 24 ASP HB2 H 2.550 0.02 . 215 23 24 ASP HB3 H 2.650 0.02 . 216 23 24 ASP C C 178.530 0.30 . 217 23 24 ASP CA C 54.940 0.30 . 218 23 24 ASP CB C 39.310 0.30 . 219 23 24 ASP N N 119.900 0.30 . 220 24 25 ASN H H 7.230 0.02 . 221 24 25 ASN HA H 4.810 0.02 . 222 24 25 ASN HB2 H 2.720 0.02 . 223 24 25 ASN HB3 H 2.940 0.02 . 224 24 25 ASN C C 176.490 0.30 . 225 24 25 ASN CA C 49.900 0.30 . 226 24 25 ASN CB C 39.230 0.30 . 227 24 25 ASN N N 119.320 0.30 . 228 25 26 PRO HA H 4.500 0.02 . 229 25 26 PRO HB2 H 2.190 0.02 . 230 25 26 PRO HB3 H 1.630 0.02 . 231 25 26 PRO HG2 H 1.820 0.02 . 232 25 26 PRO HG3 H 1.820 0.02 . 233 25 26 PRO HD2 H 3.850 0.02 . 234 25 26 PRO HD3 H 3.850 0.02 . 235 25 26 PRO C C 179.560 0.30 . 236 25 26 PRO CA C 63.530 0.30 . 237 25 26 PRO CB C 32.290 0.30 . 238 26 27 CYS H H 8.380 0.02 . 239 26 27 CYS HA H 4.550 0.02 . 240 26 27 CYS HB2 H 3.500 0.02 . 241 26 27 CYS HB3 H 2.770 0.02 . 242 26 27 CYS C C 175.810 0.30 . 243 26 27 CYS CA C 54.760 0.30 . 244 26 27 CYS CB C 42.090 0.30 . 245 26 27 CYS N N 114.680 0.30 . 246 27 28 ILE H H 7.990 0.02 . 247 27 28 ILE HA H 4.790 0.02 . 248 27 28 ILE HB H 1.840 0.02 . 249 27 28 ILE HG12 H 1.380 0.02 . 250 27 28 ILE HG13 H 1.380 0.02 . 251 27 28 ILE HG2 H 0.570 0.02 . 252 27 28 ILE HD1 H 0.570 0.02 . 253 27 28 ILE C C 176.240 0.30 . 254 27 28 ILE CA C 59.710 0.30 . 255 27 28 ILE CB C 38.360 0.30 . 256 27 28 ILE N N 121.450 0.30 . 257 28 29 SER H H 8.300 0.02 . 258 28 29 SER HA H 4.780 0.02 . 259 28 29 SER HB2 H 3.740 0.02 . 260 28 29 SER HB3 H 3.780 0.02 . 261 28 29 SER C C 175.920 0.30 . 262 28 29 SER CA C 56.240 0.30 . 263 28 29 SER CB C 65.520 0.30 . 264 28 29 SER N N 119.510 0.30 . 265 29 30 CYS H H 9.400 0.02 . 266 29 30 CYS HA H 5.600 0.02 . 267 29 30 CYS HB2 H 2.920 0.02 . 268 29 30 CYS HB3 H 2.300 0.02 . 269 29 30 CYS C C 174.960 0.30 . 270 29 30 CYS CA C 55.020 0.30 . 271 29 30 CYS CB C 49.730 0.30 . 272 29 30 CYS N N 121.260 0.30 . 273 30 31 VAL H H 8.780 0.02 . 274 30 31 VAL HA H 4.920 0.02 . 275 30 31 VAL HB H 1.720 0.02 . 276 30 31 VAL HG1 H 0.810 0.02 . 277 30 31 VAL HG2 H 0.760 0.02 . 278 30 31 VAL C C 175.780 0.30 . 279 30 31 VAL CA C 58.750 0.30 . 280 30 31 VAL CB C 35.930 0.30 . 281 30 31 VAL N N 120.670 0.30 . 282 31 32 CYS H H 8.300 0.02 . 283 31 32 CYS HA H 4.660 0.02 . 284 31 32 CYS HB2 H 3.420 0.02 . 285 31 32 CYS HB3 H 2.600 0.02 . 286 31 32 CYS C C 175.600 0.30 . 287 31 32 CYS CA C 55.110 0.30 . 288 31 32 CYS CB C 41.380 0.30 . 289 31 32 CYS N N 123.190 0.30 . 290 32 33 LEU H H 9.170 0.02 . 291 32 33 LEU HA H 4.810 0.02 . 292 32 33 LEU HB2 H 1.310 0.02 . 293 32 33 LEU HB3 H 1.560 0.02 . 294 32 33 LEU HG H 1.340 0.02 . 295 32 33 LEU HD1 H 0.820 0.02 . 296 32 33 LEU HD2 H 0.820 0.02 . 297 32 33 LEU C C 178.770 0.30 . 298 32 33 LEU CA C 53.810 0.30 . 299 32 33 LEU CB C 44.690 0.30 . 300 32 33 LEU N N 133.450 0.30 . 301 33 34 ASN H H 11.750 0.02 . 302 33 34 ASN HA H 4.190 0.02 . 303 33 34 ASN HB2 H 2.690 0.02 . 304 33 34 ASN HB3 H 2.880 0.02 . 305 33 34 ASN C C 177.740 0.30 . 306 33 34 ASN CA C 53.890 0.30 . 307 33 34 ASN CB C 36.880 0.30 . 308 33 34 ASN N N 131.310 0.30 . 309 34 35 GLN H H 8.830 0.03 . 310 34 35 GLN HA H 3.760 0.02 . 311 34 35 GLN HB2 H 2.300 0.02 . 312 34 35 GLN HB3 H 2.740 0.02 . 313 34 35 GLN HG2 H 2.240 0.02 . 314 34 35 GLN HG3 H 2.240 0.02 . 315 34 35 GLN C C 177.610 0.30 . 316 34 35 GLN CA C 58.070 0.30 . 317 34 35 GLN CB C 26.320 0.30 . 318 34 35 GLN N N 106.930 0.30 . 319 35 36 LYS H H 7.740 0.02 . 320 35 36 LYS HA H 4.900 0.02 . 321 35 36 LYS HB2 H 1.700 0.02 . 322 35 36 LYS HB3 H 1.700 0.02 . 323 35 36 LYS HG2 H 1.640 0.02 . 324 35 36 LYS HG3 H 1.640 0.02 . 325 35 36 LYS HD2 H 1.370 0.02 . 326 35 36 LYS HD3 H 1.370 0.02 . 327 35 36 LYS C C 177.100 0.30 . 328 35 36 LYS CA C 54.120 0.30 . 329 35 36 LYS CB C 35.840 0.30 . 330 35 36 LYS N N 120.290 0.30 . 331 36 37 ALA H H 8.250 0.02 . 332 36 37 ALA HA H 4.160 0.02 . 333 36 37 ALA HB H 1.060 0.02 . 334 36 37 ALA C C 178.910 0.30 . 335 36 37 ALA CA C 52.150 0.30 . 336 36 37 ALA CB C 19.200 0.30 . 337 36 37 ALA N N 122.800 0.30 . 338 37 38 GLU H H 9.130 0.02 . 339 37 38 GLU HA H 4.700 0.02 . 340 37 38 GLU HB2 H 1.830 0.02 . 341 37 38 GLU HB3 H 1.990 0.02 . 342 37 38 GLU HG2 H 2.090 0.02 . 343 37 38 GLU HG3 H 2.090 0.02 . 344 37 38 GLU C C 178.730 0.30 . 345 37 38 GLU CA C 55.120 0.30 . 346 37 38 GLU CB C 30.690 0.30 . 347 37 38 GLU N N 126.480 0.30 . 348 38 39 CYS H H 9.080 0.02 . 349 38 39 CYS HA H 5.710 0.02 . 350 38 39 CYS HB2 H 2.680 0.02 . 351 38 39 CYS HB3 H 2.410 0.02 . 352 38 39 CYS C C 175.220 0.30 . 353 38 39 CYS CA C 54.980 0.30 . 354 38 39 CYS CB C 47.000 0.30 . 355 38 39 CYS N N 126.290 0.30 . 356 39 40 LYS H H 9.040 0.02 . 357 39 40 LYS HA H 4.670 0.02 . 358 39 40 LYS HB2 H 1.650 0.02 . 359 39 40 LYS HB3 H 1.690 0.02 . 360 39 40 LYS HG2 H 1.480 0.02 . 361 39 40 LYS HG3 H 1.480 0.02 . 362 39 40 LYS HD2 H 1.260 0.02 . 363 39 40 LYS HD3 H 1.260 0.02 . 364 39 40 LYS C C 176.480 0.30 . 365 39 40 LYS CA C 54.550 0.30 . 366 39 40 LYS CB C 36.020 0.30 . 367 39 40 LYS N N 120.670 0.30 . 368 40 41 GLN H H 8.650 0.02 . 369 40 41 GLN HA H 4.980 0.02 . 370 40 41 GLN HB2 H 1.750 0.02 . 371 40 41 GLN HB3 H 1.880 0.02 . 372 40 41 GLN HG2 H 2.010 0.02 . 373 40 41 GLN HG3 H 2.160 0.02 . 374 40 41 GLN C C 177.600 0.30 . 375 40 41 GLN CA C 53.480 0.30 . 376 40 41 GLN CB C 30.400 0.30 . 377 40 41 GLN N N 122.800 0.30 . 378 41 42 GLU H H 9.010 0.02 . 379 41 42 GLU HA H 4.070 0.02 . 380 41 42 GLU HB2 H 1.990 0.02 . 381 41 42 GLU HB3 H 2.120 0.02 . 382 41 42 GLU C C 176.940 0.30 . 383 41 42 GLU CA C 56.610 0.30 . 384 41 42 GLU CB C 30.520 0.30 . 385 41 42 GLU N N 129.770 0.30 . 386 42 43 LYS H H 8.480 0.02 . 387 42 43 LYS HA H 4.420 0.02 . 388 42 43 LYS HB2 H 1.640 0.02 . 389 42 43 LYS HB3 H 1.730 0.02 . 390 42 43 LYS HG2 H 1.570 0.02 . 391 42 43 LYS HG3 H 1.570 0.02 . 392 42 43 LYS HD2 H 1.320 0.02 . 393 42 43 LYS HD3 H 1.320 0.02 . 394 42 43 LYS C C 178.530 0.30 . 395 42 43 LYS CA C 54.550 0.30 . 396 42 43 LYS CB C 33.910 0.30 . 397 42 43 LYS N N 125.510 0.30 . 398 43 44 CYS H H 8.700 0.02 . 399 43 44 CYS HA H 4.560 0.02 . 400 43 44 CYS HB2 H 3.240 0.02 . 401 43 44 CYS HB3 H 2.560 0.02 . 402 43 44 CYS C C 176.990 0.30 . 403 43 44 CYS CA C 53.090 0.30 . 404 43 44 CYS CB C 37.900 0.30 . 405 43 44 CYS N N 123.770 0.30 . 406 44 45 ALA H H 8.780 0.02 . 407 44 45 ALA HA H 4.560 0.02 . 408 44 45 ALA HB H 1.360 0.02 . 409 44 45 ALA C C 177.700 0.30 . 410 44 45 ALA CA C 50.000 0.30 . 411 44 45 ALA CB C 17.390 0.30 . 412 44 45 ALA N N 128.990 0.30 . 413 45 46 PRO HA H 4.310 0.02 . 414 45 46 PRO HB2 H 2.220 0.02 . 415 45 46 PRO HB3 H 1.780 0.02 . 416 45 46 PRO HG2 H 1.970 0.02 . 417 45 46 PRO HG3 H 1.970 0.02 . 418 45 46 PRO HD2 H 3.570 0.02 . 419 45 46 PRO HD3 H 3.760 0.02 . 420 45 46 PRO C C 179.070 0.30 . 421 45 46 PRO CA C 62.570 0.30 . 422 45 46 PRO CB C 31.850 0.30 . 423 46 47 LEU H H 8.480 0.02 . 424 46 47 LEU HA H 4.250 0.02 . 425 46 47 LEU HB2 H 1.390 0.02 . 426 46 47 LEU HB3 H 1.590 0.02 . 427 46 47 LEU HG H 1.660 0.02 . 428 46 47 LEU HD1 H 0.780 0.02 . 429 46 47 LEU HD2 H 0.780 0.02 . 430 46 47 LEU C C 179.490 0.30 . 431 46 47 LEU CA C 53.720 0.30 . 432 46 47 LEU CB C 42.350 0.30 . 433 46 47 LEU N N 123.190 0.30 . 434 47 48 ALA H H 8.430 0.02 . 435 47 48 ALA HA H 4.130 0.02 . 436 47 48 ALA HB H 1.350 0.02 . 437 47 48 ALA C C 181.090 0.30 . 438 47 48 ALA CA C 52.240 0.30 . 439 47 48 ALA CB C 19.180 0.30 . 440 47 48 ALA N N 124.930 0.30 . 441 48 49 GLU H H 8.740 0.02 . 442 48 49 GLU HA H 3.950 0.02 . 443 48 49 GLU HB2 H 1.930 0.02 . 444 48 49 GLU HB3 H 1.930 0.02 . 445 48 49 GLU HG2 H 2.220 0.02 . 446 48 49 GLU HG3 H 2.220 0.02 . 447 48 49 GLU C C 178.590 0.30 . 448 48 49 GLU CA C 58.150 0.30 . 449 48 49 GLU CB C 29.340 0.30 . 450 48 49 GLU N N 121.250 0.30 . 451 49 50 ASP H H 8.170 0.02 . 452 49 50 ASP HA H 4.450 0.02 . 453 49 50 ASP HB2 H 2.500 0.02 . 454 49 50 ASP HB3 H 2.720 0.02 . 455 49 50 ASP C C 178.090 0.30 . 456 49 50 ASP CA C 52.760 0.30 . 457 49 50 ASP CB C 39.400 0.30 . 458 49 50 ASP N N 115.640 0.30 . 459 50 51 CYS H H 7.420 0.02 . 460 50 51 CYS HA H 4.280 0.02 . 461 50 51 CYS HB2 H 3.110 0.02 . 462 50 51 CYS HB3 H 2.960 0.02 . 463 50 51 CYS C C 177.290 0.30 . 464 50 51 CYS CA C 57.620 0.30 . 465 50 51 CYS CB C 42.000 0.30 . 466 50 51 CYS N N 118.930 0.30 . 467 51 52 ALA H H 9.040 0.02 . 468 51 52 ALA HA H 4.190 0.02 . 469 51 52 ALA HB H 1.360 0.02 . 470 51 52 ALA CA C 53.460 0.30 . 471 51 52 ALA CB C 19.180 0.30 . 472 51 52 ALA N N 131.890 0.30 . 473 52 53 LEU H H 7.680 0.02 . 474 52 53 LEU HA H 4.400 0.02 . 475 52 53 LEU HB2 H 1.380 0.02 . 476 52 53 LEU HB3 H 1.440 0.02 . 477 52 53 LEU HG H 1.540 0.02 . 478 52 53 LEU HD1 H 0.860 0.02 . 479 52 53 LEU HD2 H 0.780 0.02 . 480 52 53 LEU CA C 54.670 0.30 . 481 52 53 LEU CB C 43.319 0.30 . 482 52 53 LEU N N 120.480 0.30 . 483 53 54 VAL HA H 4.320 0.02 . 484 53 54 VAL HB H 1.840 0.02 . 485 53 54 VAL HG1 H 0.770 0.02 . 486 53 54 VAL HG2 H 0.770 0.02 . 487 53 54 VAL C C 178.340 0.30 . 488 53 54 VAL CA C 61.620 0.30 . 489 53 54 VAL CB C 32.550 0.30 . 490 54 55 VAL H H 8.880 0.02 . 491 54 55 VAL HA H 4.290 0.02 . 492 54 55 VAL HB H 1.860 0.02 . 493 54 55 VAL HG1 H 0.790 0.02 . 494 54 55 VAL HG2 H 0.790 0.02 . 495 54 55 VAL C C 176.710 0.30 . 496 54 55 VAL CA C 60.660 0.30 . 497 54 55 VAL CB C 34.540 0.30 . 498 54 55 VAL N N 124.350 0.30 . 499 55 56 LYS H H 8.520 0.02 . 500 55 56 LYS HA H 4.410 0.02 . 501 55 56 LYS HB2 H 1.510 0.02 . 502 55 56 LYS HB3 H 1.760 0.02 . 503 55 56 LYS HG2 H 1.500 0.02 . 504 55 56 LYS HG3 H 1.500 0.02 . 505 55 56 LYS HD2 H 1.220 0.02 . 506 55 56 LYS HD3 H 1.220 0.02 . 507 55 56 LYS C C 177.890 0.30 . 508 55 56 LYS CA C 55.280 0.30 . 509 55 56 LYS CB C 33.760 0.30 . 510 55 56 LYS N N 126.480 0.30 . 511 56 57 GLN H H 8.770 0.02 . 512 56 57 GLN HA H 4.310 0.02 . 513 56 57 GLN HB2 H 1.890 0.02 . 514 56 57 GLN HB3 H 1.890 0.02 . 515 56 57 GLN HG2 H 2.290 0.02 . 516 56 57 GLN HG3 H 2.290 0.02 . 517 56 57 GLN C C 178.280 0.30 . 518 56 57 GLN CA C 55.020 0.30 . 519 56 57 GLN CB C 29.600 0.30 . 520 56 57 GLN N N 126.290 0.30 . 521 57 58 THR H H 8.570 0.02 . 522 57 58 THR HA H 3.950 0.02 . 523 57 58 THR HB H 3.950 0.02 . 524 57 58 THR HG2 H 1.180 0.02 . 525 57 58 THR C C 178.060 0.30 . 526 57 58 THR CA C 64.480 0.30 . 527 57 58 THR CB C 68.560 0.30 . 528 57 58 THR N N 120.090 0.30 . 529 58 59 GLY H H 8.960 0.02 . 530 58 59 GLY HA2 H 3.690 0.02 . 531 58 59 GLY HA3 H 4.060 0.02 . 532 58 59 GLY C C 175.240 0.30 . 533 58 59 GLY CA C 45.040 0.30 . 534 58 59 GLY N N 114.680 0.30 . 535 59 60 ALA H H 7.780 0.02 . 536 59 60 ALA HA H 4.490 0.02 . 537 59 60 ALA HB H 1.320 0.02 . 538 59 60 ALA C C 179.430 0.30 . 539 59 60 ALA CA C 50.680 0.30 . 540 59 60 ALA CB C 20.750 0.30 . 541 59 60 ALA N N 121.450 0.30 . 542 60 61 CYS H H 8.690 0.02 . 543 60 61 CYS HA H 4.150 0.02 . 544 60 61 CYS HB2 H 2.960 0.02 . 545 60 61 CYS HB3 H 2.670 0.02 . 546 60 61 CYS C C 177.330 0.30 . 547 60 61 CYS CA C 58.150 0.30 . 548 60 61 CYS CB C 41.830 0.30 . 549 60 61 CYS N N 118.160 0.30 . 550 61 62 CYS H H 8.310 0.02 . 551 61 62 CYS HA H 4.880 0.02 . 552 61 62 CYS HB2 H 3.250 0.02 . 553 61 62 CYS HB3 H 2.580 0.02 . 554 61 62 CYS C C 177.510 0.30 . 555 61 62 CYS CA C 52.510 0.30 . 556 61 62 CYS CB C 39.400 0.30 . 557 61 62 CYS N N 115.360 0.30 . 558 62 63 GLU H H 8.910 0.02 . 559 62 63 GLU HA H 4.270 0.02 . 560 62 63 GLU HB2 H 1.830 0.02 . 561 62 63 GLU HB3 H 1.830 0.02 . 562 62 63 GLU HG2 H 2.170 0.02 . 563 62 63 GLU HG3 H 2.170 0.02 . 564 62 63 GLU C C 177.380 0.30 . 565 62 63 GLU CA C 56.410 0.30 . 566 62 63 GLU CB C 30.550 0.30 . 567 62 63 GLU N N 122.610 0.30 . 568 63 64 LYS H H 8.610 0.03 . 569 63 64 LYS HA H 4.550 0.02 . 570 63 64 LYS HB2 H 1.560 0.02 . 571 63 64 LYS HB3 H 1.670 0.02 . 572 63 64 LYS HG2 H 1.550 0.02 . 573 63 64 LYS HG3 H 1.550 0.02 . 574 63 64 LYS HD2 H 1.270 0.02 . 575 63 64 LYS HD3 H 1.270 0.02 . 576 63 64 LYS C C 176.490 0.30 . 577 63 64 LYS CA C 54.530 0.30 . 578 63 64 LYS CB C 36.110 0.30 . 579 63 64 LYS N N 118.930 0.30 . 580 64 65 CYS H H 8.870 0.02 . 581 64 65 CYS HA H 5.710 0.02 . 582 64 65 CYS HB2 H 2.690 0.02 . 583 64 65 CYS HB3 H 2.410 0.02 . 584 64 65 CYS C C 177.430 0.30 . 585 64 65 CYS CA C 55.940 0.30 . 586 64 65 CYS CB C 42.950 0.30 . 587 64 65 CYS N N 120.670 0.30 . 588 65 66 LYS H H 9.020 0.02 . 589 65 66 LYS HA H 4.210 0.02 . 590 65 66 LYS HB2 H 1.540 0.02 . 591 65 66 LYS HB3 H 1.820 0.02 . 592 65 66 LYS HG2 H 1.560 0.02 . 593 65 66 LYS HG3 H 1.560 0.02 . 594 65 66 LYS HD2 H 1.350 0.02 . 595 65 66 LYS HD3 H 1.350 0.02 . 596 65 66 LYS C C 176.870 0.30 . 597 65 66 LYS CA C 56.500 0.30 . 598 65 66 LYS CB C 33.070 0.30 . 599 65 66 LYS N N 129.770 0.30 . 600 66 67 GLY H H 7.870 0.02 . 601 66 67 GLY HA2 H 3.680 0.02 . 602 66 67 GLY HA3 H 3.770 0.02 . 603 66 67 GLY C C 178.510 0.30 . 604 66 67 GLY CA C 46.170 0.30 . 605 66 67 GLY N N 117.000 0.30 . stop_ save_