data_19672 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Characterization of the Near Native and Unfolded States of the PTB Domain of Dok1: Alternate Conformations and Residual Clusters ; _BMRB_accession_number 19672 _BMRB_flat_file_name bmr19672.str _Entry_type original _Submission_date 2013-12-12 _Accession_date 2013-12-12 _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 Gupta Sebanti . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 181 "13C chemical shifts" 95 "15N chemical shifts" 86 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-11 original author . stop_ _Original_release_date 2014-04-11 save_ ############################# # Citation for this entry # ############################# save_citation_Dok1_PTB_domain _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR characterization of the near native and unfolded states of the PTB domain of Dok1: alternate conformations and residual clusters.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24587391 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gupta Sebanti . . 2 Bhattacharjya Surajit . . stop_ _Journal_abbreviation 'PLoS ONE' _Journal_name_full 'PloS one' _Journal_volume 9 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e90557 _Page_last e90557 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name 'Dok1 PTB domain monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Dok1 PTB domain monomer' $Dok1_PTB_domain stop_ _System_molecular_weight . _System_physical_state denatured _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Dok1_PTB_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Dok1_PTB_domain _Molecular_mass . _Mol_thiol_state unknown _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 101 _Mol_residue_sequence ; WVTVQRTEAAERCGLHGSYV LRVEAERLTLLTVGAQSQIL EPLLSWPYTLLRRYGRDKVM FSFEAGRRCPSGPGTFTFQT AQGNDIFQAVETAIHRQKAQ G ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 TRP 2 2 VAL 3 3 THR 4 4 VAL 5 5 GLN 6 6 ARG 7 7 THR 8 8 GLU 9 9 ALA 10 10 ALA 11 11 GLU 12 12 ARG 13 13 CYS 14 14 GLY 15 15 LEU 16 16 HIS 17 17 GLY 18 18 SER 19 19 TYR 20 20 VAL 21 21 LEU 22 22 ARG 23 23 VAL 24 24 GLU 25 25 ALA 26 26 GLU 27 27 ARG 28 28 LEU 29 29 THR 30 30 LEU 31 31 LEU 32 32 THR 33 33 VAL 34 34 GLY 35 35 ALA 36 36 GLN 37 37 SER 38 38 GLN 39 39 ILE 40 40 LEU 41 41 GLU 42 42 PRO 43 43 LEU 44 44 LEU 45 45 SER 46 46 TRP 47 47 PRO 48 48 TYR 49 49 THR 50 50 LEU 51 51 LEU 52 52 ARG 53 53 ARG 54 54 TYR 55 55 GLY 56 56 ARG 57 57 ASP 58 58 LYS 59 59 VAL 60 60 MET 61 61 PHE 62 62 SER 63 63 PHE 64 64 GLU 65 65 ALA 66 66 GLY 67 67 ARG 68 68 ARG 69 69 CYS 70 70 PRO 71 71 SER 72 72 GLY 73 73 PRO 74 74 GLY 75 75 THR 76 76 PHE 77 77 THR 78 78 PHE 79 79 GLN 80 80 THR 81 81 ALA 82 82 GLN 83 83 GLY 84 84 ASN 85 85 ASP 86 86 ILE 87 87 PHE 88 88 GLN 89 89 ALA 90 90 VAL 91 91 GLU 92 92 THR 93 93 ALA 94 94 ILE 95 95 HIS 96 96 ARG 97 97 GLN 98 98 LYS 99 99 ALA 100 100 GLN 101 101 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 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 BMRB 15551 Dok1 100.00 108 99.01 99.01 5.50e-65 PDB 2V76 "Crystal Structure Of The Human Dok1 Ptb Domain" 100.00 107 100.00 100.00 7.34e-67 DBJ BAD96603 "docking protein 1 variant [Homo sapiens]" 100.00 481 100.00 100.00 2.16e-63 DBJ BAG51595 "unnamed protein product [Homo sapiens]" 100.00 481 100.00 100.00 2.20e-63 DBJ BAG58893 "unnamed protein product [Homo sapiens]" 100.00 470 100.00 100.00 1.15e-63 DBJ BAJ17765 "docking protein 1, 62kDa [synthetic construct]" 100.00 481 100.00 100.00 2.11e-63 GB AAB88182 "similar to GAP binding protein p62do [Homo sapiens]" 100.00 509 100.00 100.00 3.18e-63 GB AAC51127 "GAP binding protein p62dok [Homo sapiens]" 100.00 481 100.00 100.00 2.11e-63 GB AAI14441 "Docking protein 1, 62kDa (downstream of tyrosine kinase 1) [Homo sapiens]" 100.00 481 100.00 100.00 2.11e-63 GB AAX93224 "unknown [Homo sapiens]" 100.00 481 100.00 100.00 2.11e-63 GB AIC48651 "DOK1, partial [synthetic construct]" 100.00 481 100.00 100.00 2.11e-63 REF NP_001184189 "docking protein 1 isoform 2 [Homo sapiens]" 100.00 342 100.00 100.00 4.72e-65 REF NP_001372 "docking protein 1 isoform 1 [Homo sapiens]" 100.00 481 100.00 100.00 2.11e-63 REF XP_001111248 "PREDICTED: docking protein 1 isoform 2 [Macaca mulatta]" 100.00 475 98.02 99.01 1.55e-62 REF XP_001161802 "PREDICTED: docking protein 1 isoform X1 [Pan troglodytes]" 100.00 481 100.00 100.00 1.92e-63 REF XP_002757635 "PREDICTED: docking protein 1 isoform X1 [Callithrix jacchus]" 100.00 478 98.02 99.01 2.18e-62 SP Q99704 "RecName: Full=Docking protein 1; AltName: Full=Downstream of tyrosine kinase 1; AltName: Full=p62(dok); AltName: Full=pp62" 100.00 481 100.00 100.00 2.11e-63 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Dok1_PTB_domain 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 $Dok1_PTB_domain 'recombinant technology' . Escherichia coli . pET14b 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Dok1_PTB_domain . mM 0.4 0.6 '[U-13C; U-15N]' H2O 90 % . . 'natural abundance' D2O 10 % . . '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _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 pH 6.0 . 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 DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0 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 '3D HNCA' '2D 1H-15N HSQC' '3D 1H-15N NOESY' 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 'Dok1 PTB domain monomer' _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 8.557 0.03 1 2 1 1 TRP HA H 4.670 0.01 1 3 1 1 TRP CA C 56.03 0.03 1 4 1 1 TRP N N 123.64 0.2 1 5 2 2 VAL H H 8.443 0.02 1 6 2 2 VAL HA H 4.460 0.001 1 7 2 2 VAL CA C 62.44 0.00 1 8 2 2 VAL N N 123.95 0.03 1 9 3 3 THR H H 8.529 0.002 1 10 3 3 THR HA H 4.223 0.04 1 11 3 3 THR CA C 62.39 0.013 1 12 3 3 THR N N 125.904 0.013 1 13 4 4 VAL H H 8.323 0.035 1 14 4 4 VAL HA H 4.08 0.000 1 15 4 4 VAL CA C 62.41 0.030 1 16 4 4 VAL N N 123.52 0.3 1 17 5 5 GLN H H 8.620 0.000 1 18 5 5 GLN HA H 4.373 0.001 1 19 5 5 GLN CA C 55.811 0.000 1 20 5 5 GLN N N 126.165 0.003 1 21 6 6 ARG CA C 54.7 0.127 1 22 7 7 THR H H 8.542 0.01 1 23 7 7 THR HA H 4.49 0.000 1 24 7 7 THR CA C 62.93 0.010 1 25 7 7 THR N N 117.54 0.02 1 26 8 8 GLU H H 8.670 0.031 1 27 8 8 GLU HA H 4.4 0.000 1 28 8 8 GLU CA C 56.48 0.054 1 29 8 8 GLU N N 124.94 0.270 1 30 9 9 ALA H H 8.472 0.03 1 31 9 9 ALA HA H 4.37 0.000 1 32 9 9 ALA CA C 52.62 0.007 1 33 9 9 ALA N N 126.5 0.4 1 34 10 10 ALA H H 8.360 0.040 1 35 10 10 ALA HA H 4.35 0.000 1 36 10 10 ALA CA C 52.64 0.035 1 37 10 10 ALA N N 124.64 0.310 1 38 11 11 GLU H H 8.570 0.024 1 39 11 11 GLU HA H 4.38 0.000 1 40 11 11 GLU CA C 56.05 0.024 1 41 11 11 GLU N N 120.8 0.42 1 42 12 12 ARG H H 8.615 0.037 1 43 12 12 ARG HA H 4.45 0.000 1 44 12 12 ARG CA C 56.09 0.015 1 45 12 12 ARG N N 124.0 0.135 1 46 13 13 CYS H H 8.570 0.024 1 47 13 13 CYS HA H 4.38 0.000 1 48 13 13 CYS CA C 56.03 0.07 1 49 13 13 CYS N N 120.8 0.42 1 50 14 14 GLY H H 8.489 0.04 1 51 14 14 GLY HA2 H 4.02 0.15 1 52 14 14 GLY HA3 H 4.02 0.15 1 53 14 14 GLY CA C 45.37 0.05 1 54 14 14 GLY N N 111.2 0.22 1 55 15 15 LEU H H 8.220 0.03 1 56 15 15 LEU HA H 4.38 0.000 1 57 15 15 LEU CA C 55.13 0.000 1 58 15 15 LEU N N 123.09 0.3 1 59 17 17 GLY H H 8.609 0.03 1 60 17 17 GLY HA2 H 4.06 0.000 1 61 17 17 GLY HA3 H 4.06 0.000 1 62 17 17 GLY CA C 45.24 0.03 1 63 17 17 GLY N N 111.75 0.37 1 64 18 18 SER H H 8.358 0.029 1 65 18 18 SER HA H 4.48 0.005 1 66 18 18 SER CA C 58.46 0.008 1 67 18 18 SER N N 116.987 0.44 1 68 19 19 TYR H H 8.696 0.004 1 69 19 19 TYR HA H 4.59 0.000 1 70 19 19 TYR CA C 58.44 0.034 1 71 19 19 TYR N N 119.708 0.374 1 72 20 20 VAL H H 7.994 0.029 1 73 20 20 VAL HA H 4.02 0.000 1 74 20 20 VAL CA C 61.69 0.000 1 75 20 20 VAL N N 115.165 0.224 1 76 23 23 VAL CA C 63.15 0.080 1 77 24 24 GLU H H 8.647 0.038 1 78 24 24 GLU HA H 4.45 0.000 1 79 24 24 GLU CA C 56.56 0.04 1 80 24 24 GLU N N 123.68 0.43 1 81 25 25 ALA H H 8.435 0.042 1 82 25 25 ALA HA H 4.37 0.000 1 83 25 25 ALA CA C 52.72 0.002 1 84 25 25 ALA N N 126.4 0.31 1 85 26 26 GLU H H 8.57 0.035 1 86 26 26 GLU HA H 4.38 0.000 1 87 26 26 GLU CA C 56.05 0.023 1 88 26 26 GLU N N 120.8 0.27 1 89 27 27 ARG H H 8.615 0.031 1 90 27 27 ARG HA H 4.45 0.000 1 91 27 27 ARG CA C 56.09 0.051 1 92 27 27 ARG N N 124.0 0.20 1 93 28 28 LEU H H 8.496 0.001 1 94 28 28 LEU HA H 4.42 0.000 1 95 28 28 LEU CA C 55.16 0.000 1 96 28 28 LEU N N 125.4 0.027 1 97 29 29 THR H H 8.425 0.038 1 98 29 29 THR HA H 4.48 0.000 1 99 29 29 THR CA C 62.08 0.023 1 100 29 29 THR N N 117.9 0.34 1 101 30 30 LEU H H 8.435 0.040 1 102 30 30 LEU HA H 4.37 0.000 1 103 30 30 LEU CA C 55.03 0.08 1 104 30 30 LEU N N 126.62 0.032 1 105 31 31 LEU H H 8.465 0.039 1 106 31 31 LEU HA H 4.42 0.02 1 107 31 31 LEU CA C 55.07 0.000 1 108 31 31 LEU N N 124.97 0.38 1 109 32 32 THR H H 8.358 0.029 1 110 32 32 THR HA H 4.48 0.000 1 111 32 32 THR CA C 61.72 0.31 1 112 32 32 THR N N 116.987 0.44 1 113 33 33 VAL H H 8.323 0.036 1 114 33 33 VAL HA H 4.08 0.000 1 115 33 33 VAL CA C 62.41 0.038 1 116 33 33 VAL N N 123.52 0.320 1 117 34 34 GLY H H 8.556 0.037 1 118 34 34 GLY HA2 H 4.03 0.08 1 119 34 34 GLY HA3 H 4.03 0.08 1 120 34 34 GLY CA C 45.17 0.045 1 121 34 34 GLY N N 113.76 0.46 1 122 35 35 ALA H H 8.3 0.038 1 123 35 35 ALA HA H 4.37 0.000 1 124 35 35 ALA CA C 52.72 0.042 1 125 35 35 ALA N N 125.04 0.29 1 126 36 36 GLN H H 8.57 0.037 1 127 36 36 GLN HA H 4.38 0.000 1 128 36 36 GLN CA C 56.05 0.039 1 129 36 36 GLN N N 120.8 0.27 1 130 37 37 SER H H 8.454 0.037 1 131 37 37 SER HA H 4.42 0.000 1 132 37 37 SER CA C 58.57 0.25 1 133 37 37 SER N N 118.28 0.26 1 134 38 38 GLN H H 8.557 0.037 1 135 38 38 GLN HA H 4.46 0.014 1 136 38 38 GLN CA C 55.89 0.069 1 137 38 38 GLN N N 123.64 0.35 1 138 39 39 ILE H H 8.383 0.036 1 139 39 39 ILE HA H 4.16 0.017 1 140 39 39 ILE CA C 61.17 0.07 1 141 39 39 ILE N N 124.05 0.27 1 142 40 40 LEU H H 8.491 0.039 1 143 40 40 LEU HA H 4.47 0.000 1 144 40 40 LEU CA C 54.78 0.056 1 145 40 40 LEU N N 128.57 0.44 1 146 42 42 PRO CA C 62.12 0.009 1 147 43 43 LEU H H 8.418 0.028 1 148 43 43 LEU HA H 4.34 0.000 1 149 43 43 LEU CA C 55.06 0.3 1 150 43 43 LEU N N 128.26 0.175 1 151 44 44 LEU H H 8.632 0.03 1 152 44 44 LEU HA H 4.4 0.000 1 153 44 44 LEU CA C 55.03 0.045 1 154 44 44 LEU N N 125.2 0.45 1 155 45 45 SER H H 8.275 0.02 1 156 45 45 SER HA H 4.42 0.000 1 157 45 45 SER CA C 58.06 0.034 1 158 45 45 SER N N 117.56 0.48 1 159 46 46 TRP H H 8.43 0.031 1 160 46 46 TRP HA H 4.460 0.001 1 161 46 46 TRP CA C 58.04 0.02 1 162 46 46 TRP N N 123.97 0.27 1 163 47 47 PRO CA C 63.43 0.08 1 164 48 48 TYR H H 7.964 0.037 1 165 48 48 TYR HA H 4.47 0.013 1 166 48 48 TYR CA C 58.14 0.027 1 167 48 48 TYR N N 121.16 0.175 1 168 49 49 THR H H 8.175 0.03 1 169 49 49 THR HA H 4.37 0.000 1 170 49 49 THR CA C 62.17 0.04 1 171 49 49 THR N N 116.85 0.41 1 172 50 50 LEU H H 8.268 0.03 1 173 50 50 LEU HA H 4.35 0.000 1 174 50 50 LEU CA C 55.15 0.029 1 175 50 50 LEU N N 126.2 0.113 1 176 51 51 LEU H H 8.526 0.030 1 177 51 51 LEU HA H 4.42 0.000 1 178 51 51 LEU CA C 55.09 0.000 1 179 51 51 LEU N N 125.12 0.206 1 180 52 52 ARG H H 8.75 0.023 1 181 52 52 ARG HA H 4.49 0.000 1 182 52 52 ARG CA C 55.9 0.09 1 183 52 52 ARG N N 122.25 0.016 1 184 53 53 ARG H H 8.75 0.023 1 185 53 53 ARG HA H 4.49 0.000 1 186 53 53 ARG CA C 55.9 0.052 1 187 53 53 ARG N N 122.25 0.016 1 188 54 54 TYR H H 8.315 0.037 1 189 54 54 TYR HA H 4.66 0.002 1 190 54 54 TYR CA C 57.69 0.048 1 191 54 54 TYR N N 122.6 0.265 1 192 55 55 GLY H H 8.516 0.038 1 193 55 55 GLY HA2 H 4.02 0.007 1 194 55 55 GLY HA3 H 4.02 0.007 1 195 55 55 GLY CA C 45.29 0.038 1 196 55 55 GLY N N 111.74 0.130 1 197 56 56 ARG H H 8.415 0.034 1 198 56 56 ARG HA H 4.4 0.006 1 199 56 56 ARG CA C 56.28 0.035 1 200 56 56 ARG N N 121.86 0.241 1 201 57 57 ASP H H 8.57 0.033 1 202 57 57 ASP HA H 4.67 0.003 1 203 57 57 ASP CA C 54.5 0.015 1 204 57 57 ASP N N 122.43 0.335 1 205 58 58 LYS H H 8.41 0.035 1 206 58 58 LYS HA H 4.31 0.000 1 207 58 58 LYS CA C 56.47 0.017 1 208 58 58 LYS N N 122.81 0.282 1 209 59 59 VAL H H 8.323 0.037 1 210 59 59 VAL HA H 4.08 0.000 1 211 59 59 VAL CA C 62.41 0.000 1 212 59 59 VAL N N 123.52 0.024 1 213 61 61 PHE CA C 58.41 0.147 1 214 62 62 SER H H 8.442 0.003 1 215 62 62 SER HA H 4.69 0.000 1 216 62 62 SER CA C 57.97 0.000 1 217 62 62 SER N N 118.84 0.177 1 218 64 64 GLU CA C 56.5 0.039 1 219 65 65 ALA H H 8.347 0.033 1 220 65 65 ALA HA H 4.29 0.003 1 221 65 65 ALA CA C 52.91 0.045 1 222 65 65 ALA N N 126.64 0.331 1 223 66 66 GLY H H 8.443 0.035 1 224 66 66 GLY HA2 H 4.0 0.001 1 225 66 66 GLY HA3 H 4.0 0.001 1 226 66 66 GLY CA C 45.33 0.031 1 227 66 66 GLY N N 108.96 0.275 1 228 67 67 ARG H H 8.2 0.025 1 229 67 67 ARG HA H 4.4 0.000 1 230 67 67 ARG CA C 56.08 0.049 1 231 67 67 ARG N N 121.9 0.149 1 232 68 68 ARG H H 8.696 0.041 1 233 68 68 ARG HA H 4.4 0.000 1 234 68 68 ARG CA C 56.01 0.068 1 235 68 68 ARG N N 123.77 0.398 1 236 69 69 CYS H H 8.727 0.039 1 237 69 69 CYS HA H 4.593 0.000 1 238 69 69 CYS CA C 55.898 0.000 1 239 69 69 CYS N N 119.639 0.327 1 240 70 70 PRO CA C 63.55 0.059 1 241 71 71 SER H H 8.48 0.040 1 242 71 71 SER HA H 4.51 0.000 1 243 71 71 SER CA C 58.29 0.068 1 244 71 71 SER N N 117.14 0.182 1 245 72 72 GLY H H 8.352 0.030 1 246 72 72 GLY HA2 H 4.2 0.009 1 247 72 72 GLY HA3 H 4.2 0.009 1 248 72 72 GLY CA C 44.7 0.099 1 249 72 72 GLY N N 111.55 0.350 1 250 73 73 PRO CA C 63.57 0.000 1 251 74 74 GLY H H 8.6 0.037 1 252 74 74 GLY HA2 H 4.2 0.002 1 253 74 74 GLY HA3 H 4.2 0.002 1 254 74 74 GLY CA C 45.29 0.030 1 255 74 74 GLY N N 110.56 0.229 1 256 75 75 THR H H 8.04 0.029 1 257 75 75 THR HA H 4.37 0.005 1 258 75 75 THR CA C 61.87 0.039 1 259 75 75 THR N N 114.7 0.022 1 260 76 76 PHE H H 8.478 0.038 1 261 76 76 PHE HA H 4.67 0.007 1 262 76 76 PHE CA C 57.68 0.075 1 263 76 76 PHE N N 124.05 0.226 1 264 77 77 THR H H 8.213 0.027 1 265 77 77 THR HA H 4.38 0.000 1 266 77 77 THR CA C 61.58 0.147 1 267 77 77 THR N N 117.76 0.378 1 268 78 78 PHE H H 8.383 0.039 1 269 78 78 PHE HA H 4.43 0.014 1 270 78 78 PHE CA C 57.86 0.070 1 271 78 78 PHE N N 124.05 0.030 1 272 79 79 GLN H H 8.56 0.036 1 273 79 79 GLN HA H 4.46 0.000 1 274 79 79 GLN CA C 55.91 0.096 1 275 79 79 GLN N N 123.64 0.254 1 276 80 80 THR H H 8.26 0.024 1 277 80 80 THR HA H 4.48 0.000 1 278 80 80 THR CA C 61.72 0.065 1 279 80 80 THR N N 116.9 0.268 1 280 81 81 ALA H H 8.524 0.035 1 281 81 81 ALA HA H 4.39 0.009 1 282 81 81 ALA CA C 52.69 0.032 1 283 81 81 ALA N N 127.5 0.121 1 284 82 82 GLN H H 8.54 0.035 1 285 82 82 GLN HA H 4.32 0.000 1 286 82 82 GLN CA C 56.84 0.147 1 287 82 82 GLN N N 121.7 0.318 1 288 83 83 GLY H H 8.53 0.034 1 289 83 83 GLY HA2 H 4.02 0.000 1 290 83 83 GLY HA3 H 4.02 0.000 1 291 83 83 GLY CA C 45.29 0.043 1 292 83 83 GLY N N 111.88 0.338 1 293 84 84 ASN H H 8.448 0.034 1 294 84 84 ASN HA H 4.8 0.000 1 295 84 84 ASN CA C 53.25 0.100 1 296 84 84 ASN N N 119.89 0.266 1 297 85 85 ASP H H 8.554 0.035 1 298 85 85 ASP HA H 4.66 0.003 1 299 85 85 ASP CA C 54.5 0.041 1 300 85 85 ASP N N 122.1 0.259 1 301 86 86 ILE H H 8.08 0.035 1 302 86 86 ILE HA H 4.15 0.003 1 303 86 86 ILE CA C 61.47 0.048 1 304 86 86 ILE N N 121.4 0.287 1 305 87 87 PHE H H 8.4 0.036 1 306 87 87 PHE HA H 4.68 0.006 1 307 87 87 PHE CA C 57.81 0.055 1 308 87 87 PHE N N 125.2 0.229 1 309 88 88 GLN H H 8.316 0.033 1 310 88 88 GLN HA H 4.37 0.000 1 311 88 88 GLN CA C 55.55 0.121 1 312 88 88 GLN N N 124.03 0.203 1 313 89 89 ALA H H 8.41 0.036 1 314 89 89 ALA HA H 4.33 0.004 1 315 89 89 ALA CA C 52.53 0.018 1 316 89 89 ALA N N 127.51 0.435 1 317 90 90 VAL H H 8.292 0.038 1 318 90 90 VAL HA H 4.14 0.006 1 319 90 90 VAL CA C 62.48 0.013 1 320 90 90 VAL N N 121.04 0.106 1 321 91 91 GLU H H 8.676 0.034 1 322 91 91 GLU HA H 4.4 0.004 1 323 91 91 GLU CA C 56.71 0.041 1 324 91 91 GLU N N 125.93 0.396 1 325 92 92 THR H H 8.296 0.034 1 326 92 92 THR HA H 4.4 0.007 1 327 92 92 THR CA C 62.0 0.046 1 328 92 92 THR N N 116.74 0.228 1 329 93 93 ALA H H 8.373 0.029 1 330 93 93 ALA HA H 4.37 0.009 1 331 93 93 ALA CA C 52.6 0.012 1 332 93 93 ALA N N 127.65 0.239 1 333 94 94 ILE H H 8.163 0.035 1 334 94 94 ILE HA H 4.13 0.000 1 335 94 94 ILE CA C 61.26 0.066 1 336 94 94 ILE N N 121.24 0.309 1 337 95 95 HIS H H 8.67 0.039 1 338 95 95 HIS HA H 4.4 0.000 1 339 95 95 HIS CA C 55.32 0.000 1 340 95 95 HIS N N 124.86 0.170 1 341 96 96 ARG CA C 56.39 0.126 1 342 97 97 GLN H H 8.49 0.026 1 343 97 97 GLN HA H 4.3 0.004 1 344 97 97 GLN CA C 56.39 0.126 1 345 97 97 GLN N N 123.91 0.390 1 346 98 98 LYS H H 8.629 0.032 1 347 98 98 LYS HA H 4.4 0.000 1 348 98 98 LYS CA C 56.42 0.119 1 349 98 98 LYS N N 124.99 0.280 1 350 99 99 ALA H H 8.582 0.038 1 351 99 99 ALA HA H 4.35 0.000 1 352 99 99 ALA CA C 52.7 0.025 1 353 99 99 ALA N N 127.55 0.338 1 354 100 100 GLN H H 8.495 0.038 1 355 100 100 GLN HA H 4.38 0.000 1 356 100 100 GLN CA C 55.99 0.062 1 357 100 100 GLN N N 121.31 0.327 1 358 101 101 GLY H H 8.182 0.034 1 359 101 101 GLY HA2 H 3.89 0.000 1 360 101 101 GLY HA3 H 3.89 0.000 1 361 101 101 GLY CA C 46.36 0.063 1 362 101 101 GLY N N 117.9 0.454 1 stop_ save_