data_16935 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the PECAM-1 cytoplasmic tail with DPC ; _BMRB_accession_number 16935 _BMRB_flat_file_name bmr16935.str _Entry_type original _Submission_date 2010-05-14 _Accession_date 2010-05-14 _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 Lytle B. L. . 2 Peterson F. C. . 3 Volkman B. F. . 4 Paddock C. . . 5 Newman D. K. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 206 "13C chemical shifts" 186 "15N chemical shifts" 47 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-07-01 update BMRB 'update entry citation' 2011-04-12 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Residues within a lipid-associated segment of the PECAM-1 cytoplasmic domain are susceptible to inducible, sequential phosphorylation.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21464369 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Paddock Cathy . . 2 Lytle Betsy L. . 3 Peterson Francis C. . 4 Holyst Trudy . . 5 Newman Peter J. . 6 Volkman Brian F. . 7 Newman Debra K. . stop_ _Journal_abbreviation Blood _Journal_name_full Blood _Journal_volume 117 _Journal_issue 22 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6012 _Page_last 6023 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PECAM-1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PECAM-1 $PECAM-1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PECAM-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PECAM-1 _Molecular_mass 5988.425 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 55 _Mol_residue_sequence ; GSSDVQYTEVQVSSAESHKD LGKKDTETVYSEVRKAVPDA VESRYSRTEGSLDGT ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 ASP 5 VAL 6 GLN 7 TYR 8 THR 9 GLU 10 VAL 11 GLN 12 VAL 13 SER 14 SER 15 ALA 16 GLU 17 SER 18 HIS 19 LYS 20 ASP 21 LEU 22 GLY 23 LYS 24 LYS 25 ASP 26 THR 27 GLU 28 THR 29 VAL 30 TYR 31 SER 32 GLU 33 VAL 34 ARG 35 LYS 36 ALA 37 VAL 38 PRO 39 ASP 40 ALA 41 VAL 42 GLU 43 SER 44 ARG 45 TYR 46 SER 47 ARG 48 THR 49 GLU 50 GLY 51 SER 52 LEU 53 ASP 54 GLY 55 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 2KY5 "Solution Structure Of The Pecam-1 Cytoplasmic Tail With Dpc" 100.00 55 100.00 100.00 7.34e-29 DBJ BAF83381 "unnamed protein product [Homo sapiens]" 98.18 738 98.15 100.00 2.42e-25 DBJ BAH14084 "unnamed protein product [Homo sapiens]" 98.18 400 98.15 100.00 3.79e-26 DBJ BAH14122 "unnamed protein product [Homo sapiens]" 98.18 733 98.15 100.00 2.30e-25 DBJ BAJ20571 "platelet/endothelial cell adhesion molecule [synthetic construct]" 98.18 738 98.15 100.00 2.42e-25 GB AAA36186 "leukocyte surface protein [Homo sapiens]" 98.18 738 98.15 100.00 2.42e-25 GB AAA36429 "PECAM-1 precursor [Homo sapiens]" 98.18 738 98.15 100.00 2.31e-25 GB AAA60057 "platelet endothelial cell adhesion molecule-1 [Homo sapiens]" 98.18 738 98.15 100.00 2.42e-25 GB AAF91446 "leukocyte surface protein precursor [Homo sapiens]" 90.91 734 98.00 100.00 2.53e-22 GB AAF91447 "leukocyte surface protein precursor [Homo sapiens]" 90.91 734 98.00 100.00 2.53e-22 REF NP_000433 "platelet endothelial cell adhesion molecule precursor [Homo sapiens]" 98.18 738 98.15 100.00 2.31e-25 REF XP_003262683 "PREDICTED: platelet endothelial cell adhesion molecule [Nomascus leucogenys]" 98.18 738 98.15 100.00 3.38e-25 REF XP_003811413 "PREDICTED: platelet endothelial cell adhesion molecule isoform X1 [Pan paniscus]" 98.18 738 98.15 100.00 2.26e-25 REF XP_004041267 "PREDICTED: platelet endothelial cell adhesion molecule [Gorilla gorilla gorilla]" 98.18 664 98.15 100.00 2.93e-25 REF XP_005276939 "PREDICTED: platelet endothelial cell adhesion molecule isoform X4 [Homo sapiens]" 69.09 717 97.37 100.00 9.04e-15 SP P16284 "RecName: Full=Platelet endothelial cell adhesion molecule; Short=PECAM-1; AltName: Full=EndoCAM; AltName: Full=GPIIA'; AltName:" 98.18 738 98.15 100.00 2.31e-25 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $PECAM-1 Human 9606 Eukaryota Metazoa Homo sapiens PECAM-1 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 $PECAM-1 'recombinant technology' . Escherichia coli BL21[pREP4] pQE30T stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.0 mM PECAM-1 U-15N/13C, 20 mM sodium phosphate, 50 mM sodium choloride, 2 mM Dithiothreitol, 600 mM dodecylphosphocholine' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PECAM-1 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 2 mM 'natural abundance' DPC 600 mM '[U-100% 2H]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Xplor-NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.9.3 loop_ _Vendor _Address _Electronic_address SCHWIETERS,C.D.,KUSZEWSKI,J.J.,TJANDRA,N.,CLORE,G.M. . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TopSpin _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_nmrPipe _Saveframe_category software _Name NMRPipe _Version 2009 loop_ _Vendor _Address _Electronic_address 'Delagio,F. et al.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Eccles, C., Guntert, P., Billeter, M., Wuthrich, K.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_GARANT _Saveframe_category software _Name GARANT _Version 2.1 loop_ _Vendor _Address _Electronic_address 'C. Bartels' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Cyana _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task 'structural calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-separated_NOESY _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C-separated_NOESY _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_(AROMATIC)_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D_13C-separated_NOESY (AROMATIC)' _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' 52 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . 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 n/a indirect . . . 0.251449530 $citations $citations DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $citations $citations DSS N 15 'methyl protons' ppm 0.00 n/a indirect . . . 0.101329118 $citations $citations 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 3D_15N-separated_NOESY 3D_13C-separated_NOESY '3D_13C-separated_NOESY (AROMATIC)' 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 PECAM-1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 659 3 SER CA C 58.731 0.1 1 2 660 4 ASP HA H 4.698 0.02 1 3 660 4 ASP HB2 H 2.786 0.02 2 4 660 4 ASP C C 176.193 0.1 1 5 660 4 ASP CA C 54.821 0.1 1 6 660 4 ASP CB C 41.576 0.1 1 7 661 5 VAL H H 8.023 0.02 1 8 661 5 VAL HA H 4.101 0.02 1 9 661 5 VAL HB H 2.059 0.02 1 10 661 5 VAL HG1 H 0.940 0.02 2 11 661 5 VAL HG2 H 0.975 0.02 2 12 661 5 VAL C C 176.193 0.1 1 13 661 5 VAL CA C 62.562 0.1 1 14 661 5 VAL CB C 32.988 0.1 1 15 661 5 VAL CG2 C 21.078 0.1 1 16 661 5 VAL N N 119.984 0.1 1 17 662 6 GLN H H 8.475 0.02 1 18 662 6 GLN HA H 4.413 0.02 1 19 662 6 GLN HB2 H 2.102 0.02 2 20 662 6 GLN HB3 H 2.042 0.02 2 21 662 6 GLN HG3 H 2.379 0.02 2 22 662 6 GLN C C 176.021 0.1 1 23 662 6 GLN CA C 55.858 0.1 1 24 662 6 GLN CB C 29.702 0.1 1 25 662 6 GLN CG C 34.027 0.1 1 26 662 6 GLN N N 124.579 0.1 1 27 663 7 TYR H H 8.320 0.02 1 28 663 7 TYR HA H 4.690 0.02 1 29 663 7 TYR HB2 H 3.139 0.02 2 30 663 7 TYR HB3 H 3.000 0.02 2 31 663 7 TYR HD1 H 7.154 0.02 1 32 663 7 TYR HD2 H 7.154 0.02 1 33 663 7 TYR C C 175.794 0.1 1 34 663 7 TYR CA C 58.174 0.1 1 35 663 7 TYR CB C 39.169 0.1 1 36 663 7 TYR CD1 C 133.083 0.1 1 37 663 7 TYR N N 121.961 0.1 1 38 664 8 THR H H 8.012 0.02 1 39 664 8 THR HA H 4.326 0.02 1 40 664 8 THR HB H 4.194 0.02 1 41 664 8 THR HG2 H 1.199 0.02 1 42 664 8 THR C C 174.116 0.1 1 43 664 8 THR CA C 61.993 0.1 1 44 664 8 THR CB C 70.385 0.1 1 45 664 8 THR CG2 C 21.841 0.1 1 46 664 8 THR N N 115.810 0.1 1 47 665 9 GLU H H 8.391 0.02 1 48 665 9 GLU HA H 4.323 0.02 1 49 665 9 GLU HB2 H 2.112 0.02 2 50 665 9 GLU HB3 H 1.984 0.02 2 51 665 9 GLU HG3 H 2.299 0.02 2 52 665 9 GLU C C 176.588 0.1 1 53 665 9 GLU CA C 56.711 0.1 1 54 665 9 GLU CB C 30.543 0.1 1 55 665 9 GLU CG C 36.628 0.1 1 56 665 9 GLU N N 123.393 0.1 1 57 666 10 VAL H H 8.171 0.02 1 58 666 10 VAL HA H 4.126 0.02 1 59 666 10 VAL HB H 2.078 0.02 1 60 666 10 VAL HG1 H 0.865 0.02 2 61 666 10 VAL HG2 H 0.983 0.02 2 62 666 10 VAL C C 176.008 0.1 1 63 666 10 VAL CA C 62.440 0.1 1 64 666 10 VAL CB C 32.978 0.1 1 65 666 10 VAL CG1 C 21.269 0.1 1 66 666 10 VAL CG2 C 20.749 0.1 1 67 666 10 VAL N N 121.607 0.1 1 68 667 11 GLN H H 8.398 0.02 1 69 667 11 GLN HA H 4.360 0.02 1 70 667 11 GLN HB3 H 2.060 0.02 2 71 667 11 GLN HG3 H 2.291 0.02 2 72 667 11 GLN C C 175.811 0.1 1 73 667 11 GLN CA C 55.711 0.1 1 74 667 11 GLN CB C 29.749 0.1 1 75 667 11 GLN CG C 33.969 0.1 1 76 667 11 GLN N N 123.663 0.1 1 77 668 12 VAL H H 8.310 0.02 1 78 668 12 VAL HA H 4.195 0.02 1 79 668 12 VAL HB H 2.167 0.02 1 80 668 12 VAL HG2 H 0.990 0.02 2 81 668 12 VAL C C 176.193 0.1 1 82 668 12 VAL CA C 62.496 0.1 1 83 668 12 VAL CB C 32.808 0.1 1 84 668 12 VAL CG1 C 20.999 0.1 1 85 668 12 VAL N N 121.854 0.1 1 86 669 13 SER H H 8.477 0.02 1 87 669 13 SER HA H 4.534 0.02 1 88 669 13 SER HB3 H 3.950 0.02 2 89 669 13 SER C C 174.964 0.1 1 90 669 13 SER CA C 58.516 0.1 1 91 669 13 SER CB C 63.187 0.1 1 92 669 13 SER N N 119.384 0.1 1 93 670 14 SER H H 8.538 0.02 1 94 670 14 SER HA H 4.499 0.02 1 95 670 14 SER HB3 H 3.986 0.02 2 96 670 14 SER C C 175.000 0.1 1 97 670 14 SER CA C 58.683 0.1 1 98 670 14 SER CB C 64.050 0.1 1 99 670 14 SER N N 118.230 0.1 1 100 671 15 ALA H H 8.399 0.02 1 101 671 15 ALA HA H 4.377 0.02 1 102 671 15 ALA HB H 1.454 0.02 1 103 671 15 ALA C C 178.243 0.1 1 104 671 15 ALA CA C 53.742 0.1 1 105 671 15 ALA CB C 19.578 0.1 1 106 671 15 ALA N N 125.784 0.1 1 107 672 16 GLU H H 8.328 0.02 1 108 672 16 GLU HA H 4.336 0.02 1 109 672 16 GLU HB2 H 2.102 0.02 2 110 672 16 GLU HB3 H 1.982 0.02 2 111 672 16 GLU C C 177.028 0.1 1 112 672 16 GLU CA C 56.947 0.1 1 113 672 16 GLU CB C 30.362 0.1 1 114 672 16 GLU CG C 36.636 0.1 1 115 672 16 GLU N N 119.272 0.1 1 116 673 17 SER H H 8.242 0.02 1 117 673 17 SER CA C 58.863 0.1 1 118 673 17 SER CB C 64.050 0.1 1 119 673 17 SER N N 115.947 0.1 1 120 675 19 LYS HA H 4.301 0.02 1 121 675 19 LYS HB3 H 1.832 0.02 2 122 675 19 LYS C C 176.196 0.1 1 123 675 19 LYS CA C 56.684 0.1 1 124 675 19 LYS CB C 33.339 0.1 1 125 675 19 LYS CG C 24.940 0.1 1 126 676 20 ASP H H 8.441 0.02 1 127 676 20 ASP HA H 4.663 0.02 1 128 676 20 ASP HB2 H 2.811 0.02 2 129 676 20 ASP HB3 H 2.668 0.02 2 130 676 20 ASP C C 176.601 0.1 1 131 676 20 ASP CA C 54.701 0.1 1 132 676 20 ASP CB C 41.387 0.1 1 133 676 20 ASP N N 121.270 0.1 1 134 677 21 LEU H H 8.273 0.02 1 135 677 21 LEU HA H 4.457 0.02 1 136 677 21 LEU HB3 H 1.719 0.02 2 137 677 21 LEU CA C 56.427 0.1 1 138 677 21 LEU CB C 41.389 0.1 1 139 677 21 LEU N N 123.121 0.1 1 140 678 22 GLY H H 8.542 0.02 1 141 678 22 GLY HA2 H 3.979 0.02 2 142 678 22 GLY HA3 H 3.979 0.02 2 143 678 22 GLY C C 174.471 0.1 1 144 678 22 GLY CA C 45.765 0.1 1 145 678 22 GLY N N 109.109 0.1 1 146 679 23 LYS H H 8.062 0.02 1 147 679 23 LYS CA C 56.903 0.1 1 148 679 23 LYS CB C 33.517 0.1 1 149 679 23 LYS N N 120.844 0.1 1 150 680 24 LYS HA H 4.397 0.02 1 151 680 24 LYS HB2 H 1.881 0.02 2 152 680 24 LYS HB3 H 1.803 0.02 2 153 680 24 LYS HD3 H 1.724 0.02 2 154 680 24 LYS HE2 H 3.011 0.02 2 155 680 24 LYS HE3 H 3.011 0.02 2 156 680 24 LYS HG3 H 1.491 0.02 2 157 680 24 LYS CA C 56.195 0.1 1 158 680 24 LYS CB C 33.455 0.1 1 159 680 24 LYS CD C 29.249 0.1 1 160 680 24 LYS CE C 42.191 0.1 1 161 680 24 LYS CG C 25.043 0.1 1 162 681 25 ASP H H 8.442 0.02 1 163 681 25 ASP HA H 4.700 0.02 1 164 681 25 ASP HB3 H 2.761 0.02 2 165 681 25 ASP C C 176.608 0.1 1 166 681 25 ASP CA C 54.905 0.1 1 167 681 25 ASP CB C 41.428 0.1 1 168 681 25 ASP N N 121.364 0.1 1 169 682 26 THR H H 8.171 0.02 1 170 682 26 THR HA H 4.241 0.02 1 171 682 26 THR HB H 4.268 0.02 1 172 682 26 THR HG2 H 1.254 0.02 1 173 682 26 THR C C 175.006 0.1 1 174 682 26 THR CA C 63.210 0.1 1 175 682 26 THR CB C 69.689 0.1 1 176 682 26 THR CG2 C 22.038 0.1 1 177 682 26 THR N N 113.696 0.1 1 178 683 27 GLU H H 8.437 0.02 1 179 683 27 GLU HA H 4.375 0.02 1 180 683 27 GLU HB2 H 2.145 0.02 2 181 683 27 GLU HB3 H 2.089 0.02 2 182 683 27 GLU HG3 H 2.341 0.02 2 183 683 27 GLU C C 177.400 0.1 1 184 683 27 GLU CA C 57.561 0.1 1 185 683 27 GLU CB C 30.375 0.1 1 186 683 27 GLU CG C 36.649 0.1 1 187 683 27 GLU N N 122.890 0.1 1 188 684 28 THR H H 8.321 0.02 1 189 684 28 THR HA H 4.448 0.02 1 190 684 28 THR HB H 4.430 0.02 1 191 684 28 THR HG2 H 1.274 0.02 1 192 684 28 THR C C 175.769 0.1 1 193 684 28 THR CA C 62.659 0.1 1 194 684 28 THR CB C 70.546 0.1 1 195 684 28 THR CG2 C 21.772 0.1 1 196 684 28 THR N N 115.241 0.1 1 197 685 29 VAL H H 8.539 0.02 1 198 685 29 VAL HA H 3.932 0.02 1 199 685 29 VAL HB H 2.131 0.02 1 200 685 29 VAL HG1 H 0.904 0.02 2 201 685 29 VAL HG2 H 1.026 0.02 2 202 685 29 VAL C C 177.688 0.1 1 203 685 29 VAL CA C 65.192 0.1 1 204 685 29 VAL CB C 32.288 0.1 1 205 685 29 VAL CG1 C 21.488 0.1 1 206 685 29 VAL CG2 C 21.812 0.1 1 207 685 29 VAL N N 121.961 0.1 1 208 686 30 TYR H H 8.236 0.02 1 209 686 30 TYR HA H 4.298 0.02 1 210 686 30 TYR HB3 H 3.121 0.02 2 211 686 30 TYR HD1 H 7.094 0.02 1 212 686 30 TYR HD2 H 7.094 0.02 1 213 686 30 TYR HE1 H 6.834 0.02 1 214 686 30 TYR HE2 H 6.834 0.02 1 215 686 30 TYR C C 177.028 0.1 1 216 686 30 TYR CA C 59.986 0.1 1 217 686 30 TYR CB C 38.640 0.1 1 218 686 30 TYR CD1 C 133.083 0.1 1 219 686 30 TYR CE1 C 118.070 0.1 1 220 686 30 TYR N N 119.732 0.1 1 221 687 31 SER H H 8.133 0.02 1 222 687 31 SER HA H 4.155 0.02 1 223 687 31 SER HB3 H 4.022 0.02 2 224 687 31 SER C C 176.365 0.1 1 225 687 31 SER CA C 60.802 0.1 1 226 687 31 SER CB C 63.407 0.1 1 227 687 31 SER N N 115.033 0.1 1 228 688 32 GLU H H 8.189 0.02 1 229 688 32 GLU HA H 4.235 0.02 1 230 688 32 GLU HB3 H 2.122 0.02 2 231 688 32 GLU HG3 H 2.375 0.02 2 232 688 32 GLU C C 177.039 0.1 1 233 688 32 GLU CA C 58.368 0.1 1 234 688 32 GLU CB C 29.896 0.1 1 235 688 32 GLU CG C 36.367 0.1 1 236 688 32 GLU N N 121.536 0.1 1 237 689 33 VAL H H 8.227 0.02 1 238 689 33 VAL HA H 3.789 0.02 1 239 689 33 VAL HB H 2.194 0.02 1 240 689 33 VAL HG1 H 0.977 0.02 2 241 689 33 VAL HG2 H 1.088 0.02 2 242 689 33 VAL C C 177.000 0.1 1 243 689 33 VAL CA C 65.748 0.1 1 244 689 33 VAL CB C 31.838 0.1 1 245 689 33 VAL CG1 C 21.812 0.1 1 246 689 33 VAL CG2 C 22.459 0.1 1 247 689 33 VAL N N 119.984 0.1 1 248 690 34 ARG H H 8.189 0.02 1 249 690 34 ARG HA H 4.017 0.02 1 250 690 34 ARG HB2 H 1.898 0.02 2 251 690 34 ARG HB3 H 1.761 0.02 2 252 690 34 ARG HD3 H 3.164 0.02 2 253 690 34 ARG HE H 7.671 0.02 1 254 690 34 ARG HG3 H 1.665 0.02 2 255 690 34 ARG CA C 58.353 0.1 1 256 690 34 ARG CB C 30.220 0.1 1 257 690 34 ARG CD C 43.485 0.1 1 258 690 34 ARG CG C 27.632 0.1 1 259 690 34 ARG N N 119.383 0.1 1 260 690 34 ARG NE N 84.425 0.1 1 261 691 35 LYS HA H 4.242 0.02 1 262 691 35 LYS HB3 H 1.917 0.02 2 263 691 35 LYS HD3 H 1.763 0.02 2 264 691 35 LYS HE2 H 3.029 0.02 2 265 691 35 LYS HE3 H 3.029 0.02 2 266 691 35 LYS HG2 H 1.509 0.02 2 267 691 35 LYS HG3 H 1.628 0.02 2 268 691 35 LYS C C 177.019 0.1 1 269 691 35 LYS CA C 58.368 0.1 1 270 691 35 LYS CB C 33.132 0.1 1 271 691 35 LYS CD C 29.573 0.1 1 272 691 35 LYS CG C 25.367 0.1 1 273 692 36 ALA H H 7.934 0.02 1 274 692 36 ALA HA H 4.374 0.02 1 275 692 36 ALA HB H 1.538 0.02 1 276 692 36 ALA C C 178.278 0.1 1 277 692 36 ALA CA C 53.335 0.1 1 278 692 36 ALA CB C 19.870 0.1 1 279 692 36 ALA N N 121.532 0.1 1 280 693 37 VAL H H 7.725 0.02 1 281 693 37 VAL HA H 4.121 0.02 1 282 693 37 VAL HB H 2.246 0.02 1 283 693 37 VAL HG1 H 1.023 0.02 2 284 693 37 VAL HG2 H 1.114 0.02 2 285 693 37 VAL CA C 63.660 0.1 1 286 693 37 VAL CB C 31.838 0.1 1 287 693 37 VAL CG1 C 21.812 0.1 1 288 693 37 VAL CG2 C 22.778 0.1 1 289 693 37 VAL N N 117.131 0.1 1 290 694 38 PRO HA H 4.421 0.02 1 291 694 38 PRO HB2 H 2.456 0.02 2 292 694 38 PRO HB3 H 2.020 0.02 2 293 694 38 PRO HD2 H 3.888 0.02 2 294 694 38 PRO HD3 H 3.676 0.02 2 295 694 38 PRO HG2 H 2.190 0.02 2 296 694 38 PRO HG3 H 2.030 0.02 2 297 694 38 PRO C C 177.423 0.1 1 298 694 38 PRO CA C 64.857 0.1 1 299 694 38 PRO CB C 31.838 0.1 1 300 694 38 PRO CD C 50.603 0.1 1 301 694 38 PRO CG C 28.279 0.1 1 302 695 39 ASP H H 8.250 0.02 1 303 695 39 ASP HA H 4.515 0.02 1 304 695 39 ASP HB3 H 2.732 0.02 2 305 695 39 ASP C C 177.827 0.1 1 306 695 39 ASP CA C 56.424 0.1 1 307 695 39 ASP CB C 41.349 0.1 1 308 695 39 ASP N N 119.882 0.1 1 309 696 40 ALA H H 8.350 0.02 1 310 696 40 ALA HA H 4.276 0.02 1 311 696 40 ALA HB H 1.518 0.02 1 312 696 40 ALA C C 179.076 0.1 1 313 696 40 ALA CA C 54.162 0.1 1 314 696 40 ALA CB C 19.444 0.1 1 315 696 40 ALA N N 122.270 0.1 1 316 697 41 VAL H H 7.978 0.02 1 317 697 41 VAL HA H 3.894 0.02 1 318 697 41 VAL HB H 2.250 0.02 1 319 697 41 VAL HG1 H 1.060 0.02 2 320 697 41 VAL HG2 H 1.021 0.02 2 321 697 41 VAL C C 177.019 0.1 1 322 697 41 VAL CA C 64.895 0.1 1 323 697 41 VAL CB C 32.259 0.1 1 324 697 41 VAL CG1 C 22.135 0.1 1 325 697 41 VAL CG2 C 21.812 0.1 1 326 697 41 VAL N N 116.887 0.1 1 327 698 42 GLU H H 8.339 0.02 1 328 698 42 GLU HA H 4.124 0.02 1 329 698 42 GLU HB3 H 2.132 0.02 2 330 698 42 GLU HG3 H 2.371 0.02 2 331 698 42 GLU C C 177.959 0.1 1 332 698 42 GLU CA C 58.694 0.1 1 333 698 42 GLU CB C 29.725 0.1 1 334 698 42 GLU CG C 36.544 0.1 1 335 698 42 GLU N N 121.286 0.1 1 336 699 43 SER H H 8.283 0.02 1 337 699 43 SER HA H 4.364 0.02 1 338 699 43 SER HB3 H 3.980 0.02 2 339 699 43 SER C C 175.784 0.1 1 340 699 43 SER CA C 60.292 0.1 1 341 699 43 SER CB C 63.337 0.1 1 342 699 43 SER N N 114.083 0.1 1 343 700 44 ARG H H 7.917 0.02 1 344 700 44 ARG HA H 4.270 0.02 1 345 700 44 ARG HB3 H 1.792 0.02 2 346 700 44 ARG HD3 H 3.163 0.02 2 347 700 44 ARG HG3 H 1.555 0.02 2 348 700 44 ARG C C 176.616 0.1 1 349 700 44 ARG CA C 57.270 0.1 1 350 700 44 ARG CB C 30.543 0.1 1 351 700 44 ARG CD C 43.485 0.1 1 352 700 44 ARG CG C 27.550 0.1 1 353 700 44 ARG N N 120.780 0.1 1 354 701 45 TYR H H 8.047 0.02 1 355 701 45 TYR HA H 4.583 0.02 1 356 701 45 TYR HB2 H 3.196 0.02 2 357 701 45 TYR HB3 H 2.944 0.02 2 358 701 45 TYR HD1 H 7.141 0.02 1 359 701 45 TYR HD2 H 7.141 0.02 1 360 701 45 TYR HE1 H 6.819 0.02 1 361 701 45 TYR HE2 H 6.819 0.02 1 362 701 45 TYR C C 175.787 0.1 1 363 701 45 TYR CA C 58.545 0.1 1 364 701 45 TYR CB C 39.518 0.1 1 365 701 45 TYR CD1 C 133.083 0.1 1 366 701 45 TYR CE1 C 118.329 0.1 1 367 701 45 TYR N N 118.360 0.1 1 368 702 46 SER H H 8.036 0.02 1 369 702 46 SER HA H 4.460 0.02 1 370 702 46 SER HB3 H 3.923 0.02 2 371 702 46 SER C C 174.487 0.1 1 372 702 46 SER CA C 58.701 0.1 1 373 702 46 SER CB C 64.077 0.1 1 374 702 46 SER N N 115.413 0.1 1 375 703 47 ARG H H 8.245 0.02 1 376 703 47 ARG HA H 4.500 0.02 1 377 703 47 ARG HB2 H 1.986 0.02 2 378 703 47 ARG HB3 H 1.863 0.02 2 379 703 47 ARG HD3 H 3.248 0.02 2 380 703 47 ARG HG3 H 1.706 0.02 2 381 703 47 ARG C C 176.602 0.1 1 382 703 47 ARG CA C 56.224 0.1 1 383 703 47 ARG CB C 30.964 0.1 1 384 703 47 ARG CD C 43.485 0.1 1 385 703 47 ARG CG C 27.465 0.1 1 386 703 47 ARG N N 122.448 0.1 1 387 704 48 THR H H 8.296 0.02 1 388 704 48 THR HA H 4.421 0.02 1 389 704 48 THR HB H 4.415 0.02 1 390 704 48 THR HG2 H 1.267 0.02 1 391 704 48 THR C C 175.000 0.1 1 392 704 48 THR CA C 62.397 0.1 1 393 704 48 THR CB C 70.090 0.1 1 394 704 48 THR CG2 C 21.813 0.1 1 395 704 48 THR N N 115.540 0.1 1 396 705 49 GLU H H 8.559 0.02 1 397 705 49 GLU HA H 4.367 0.02 1 398 705 49 GLU HB2 H 2.100 0.02 2 399 705 49 GLU HB3 H 2.000 0.02 2 400 705 49 GLU HG3 H 2.319 0.02 2 401 705 49 GLU C C 177.021 0.1 1 402 705 49 GLU CA C 57.136 0.1 1 403 705 49 GLU CB C 30.647 0.1 1 404 705 49 GLU CG C 36.576 0.1 1 405 705 49 GLU N N 123.778 0.1 1 406 706 50 GLY H H 8.498 0.02 1 407 706 50 GLY HA3 H 4.029 0.02 2 408 706 50 GLY C C 175.000 0.1 1 409 706 50 GLY CA C 45.581 0.1 1 410 706 50 GLY N N 110.219 0.1 1 411 707 51 SER H H 8.236 0.02 1 412 707 51 SER HA H 4.502 0.02 1 413 707 51 SER HB3 H 3.912 0.02 2 414 707 51 SER C C 174.530 0.1 1 415 707 51 SER CA C 58.860 0.1 1 416 707 51 SER CB C 64.037 0.1 1 417 707 51 SER N N 115.571 0.1 1 418 708 52 LEU H H 8.538 0.02 1 419 708 52 LEU HB3 H 1.713 0.02 2 420 708 52 LEU CA C 55.642 0.1 1 421 708 52 LEU CB C 41.499 0.1 1 422 708 52 LEU N N 124.010 0.1 1 423 709 53 ASP H H 8.259 0.02 1 424 709 53 ASP HA H 4.682 0.02 1 425 709 53 ASP HB3 H 2.655 0.02 2 426 709 53 ASP C C 177.033 0.1 1 427 709 53 ASP CA C 54.666 0.1 1 428 709 53 ASP CB C 41.612 0.1 1 429 709 53 ASP N N 120.156 0.1 1 430 710 54 GLY H H 8.298 0.02 1 431 710 54 GLY HA2 H 4.004 0.02 2 432 710 54 GLY HA3 H 4.097 0.02 2 433 710 54 GLY C C 174.138 0.1 1 434 710 54 GLY CA C 46.056 0.1 1 435 710 54 GLY N N 109.289 0.1 1 436 711 55 THR H H 7.780 0.02 1 437 711 55 THR CA C 63.751 0.1 1 438 711 55 THR CB C 71.134 0.1 1 439 711 55 THR N N 118.328 0.1 1 stop_ save_