data_50126 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; PACSIN 1 domain SH3 ; _BMRB_accession_number 50126 _BMRB_flat_file_name bmr50126.str _Entry_type original _Submission_date 2019-12-13 _Accession_date 2019-12-13 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Human Protein Kinase C and Casein Kinase Substrate In Neurons protein 1 SH3 domain' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Boll Emmanuelle E.B. . 2 Cantrelle Francois-Xavier F.X.C. . 3 Landrieu Isabelle I.L. . 4 Hirel Matthieu M.H. . 5 Sinnaeve Davy D.S. . 6 Levy Geraldine G.R.L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 270 "13C chemical shifts" 216 "15N chemical shifts" 70 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-09-03 update BMRB 'update entry citation' 2019-12-19 original author 'original release' stop_ _Original_release_date 2019-12-13 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C, and 15N chemical shift assignment of human PACSIN1/syndapin I SH3 domain in solution ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32236802 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Boll Emmanuelle E.B. . 2 Cantrelle Francois-Xavier F.X.C. . 3 Landrieu Isabelle I.L. . 4 Hirel Matthieu M.H. . 5 Sinnaeve Davy D.S. . 6 Levy Geraldine G.R.L. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 14 _Journal_issue 2 _Journal_ISSN 1874-270X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 175 _Page_last 178 _Year 2020 _Details . loop_ _Keyword 'PACSIN1, SH3 domain, NMR resonance assignment, protein-protein interaction' stop_ save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name 'PACSIN 1 domain SH3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PACSIN 1 domain SH3' $entity_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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'Plays a role in cellular transport processes' 'Plays a role in the regulation of neurite formation, neurite branching and the regulation of neurite length' 'Plays a role in the reorganization of the actin cytoskeleton and in neuron morphogenesis' 'Plays a role in the reorganization of the microtubule cytoskeleton' 'Required for normal excitatory and inhibitory synaptic transmission' 'Required for normal synaptic vesicle endocytosis' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 70 _Mol_residue_sequence ; MAKGVRVRALYDYDGQEQDE LSFKAGDELTKLGEEDEQGW CRGRLDSGQLGLYPANYVEA IGSSHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 LYS 4 GLY 5 VAL 6 ARG 7 VAL 8 ARG 9 ALA 10 LEU 11 TYR 12 ASP 13 TYR 14 ASP 15 GLY 16 GLN 17 GLU 18 GLN 19 ASP 20 GLU 21 LEU 22 SER 23 PHE 24 LYS 25 ALA 26 GLY 27 ASP 28 GLU 29 LEU 30 THR 31 LYS 32 LEU 33 GLY 34 GLU 35 GLU 36 ASP 37 GLU 38 GLN 39 GLY 40 TRP 41 CYS 42 ARG 43 GLY 44 ARG 45 LEU 46 ASP 47 SER 48 GLY 49 GLN 50 LEU 51 GLY 52 LEU 53 TYR 54 PRO 55 ALA 56 ASN 57 TYR 58 VAL 59 GLU 60 ALA 61 ILE 62 GLY 63 SER 64 SER 65 HIS 66 HIS 67 HIS 68 HIS 69 HIS 70 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens PACSIN1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli . plasmid pET15b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '300uM Pacsin1 SH3 15N13C' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 300 uM '[U-100% 13C; U-100% 15N]' 'Phosphate Buffer' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CcpNMR _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name MARS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Markus Zweckstetter' 'Max Planck Institute' http://www3.mpibpc.mpg.de/groups/zweckstetter/_links/software_mars.html stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name MddNMR _Version 2.4 loop_ _Vendor _Address _Electronic_address 'Vladislav Orekhov' 'Gothenburg University' http://mddnmr.spektrino.com/man stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name NMRPipe _Version any loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' 'National Insitute of Standards and Technology' https://www.ibbr.umd.edu/nmrpipe/install.html stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details ; Serial SH005903 Avance 3HD NMR Probe CPTCI2 liquid Cryoprobe Z114073/0019 1H/19F/13C/15N/2H ; 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_3D_HNCaCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCaCO' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_HNCOCaCB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCaCB _Sample_label $sample_1 save_ save_BHNCOCaCb_6 _Saveframe_category NMR_applied_experiment _Experiment_name BHNCOCaCb _Sample_label $sample_1 save_ save_hCCcoNH_7 _Saveframe_category NMR_applied_experiment _Experiment_name hCCcoNH _Sample_label $sample_1 save_ save_HNcaNNH_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNcaNNH _Sample_label $sample_1 save_ save_HNcN_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNcN _Sample_label $sample_1 save_ save_hbhanh_10 _Saveframe_category NMR_applied_experiment _Experiment_name hbhanh _Sample_label $sample_1 save_ save_3D_HNHA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_hbhaconh_12 _Saveframe_category NMR_applied_experiment _Experiment_name hbhaconh _Sample_label $sample_1 save_ save_HcccoNH_13 _Saveframe_category NMR_applied_experiment _Experiment_name HcccoNH _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_HcCH-TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name HcCH-TOCSY _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'Phosphate Buffer 50mM' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 127.416 . mM pH 7.4 . pH pressure 1 . atm temperature 283 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 TMS C 13 'methyl protons' ppm 0 external indirect . . . . TMS H 1 'methyl protons' ppm 0 internal direct . . . 1 TMS N 15 'methyl protons' ppm 0 external indirect . . . . 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 $software_2 $software_3 $software_4 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCaCO' '3D HNCO' '3D HNCACB' HNCOCaCB BHNCOCaCb hCCcoNH HNcaNNH HNcN hbhanh '3D HNHA' hbhaconh HcccoNH '3D HCCH-TOCSY' HcCH-TOCSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'PACSIN 1 domain SH3' _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 3 3 LYS HA H 4.323 0.003 1 2 3 3 LYS HB2 H 1.780 0.005 1 3 3 3 LYS HG2 H 1.443 0.000 1 4 3 3 LYS HD2 H 1.668 0.000 1 5 3 3 LYS HE2 H 2.975 0.000 1 6 3 3 LYS C C 176.815 0.000 1 7 3 3 LYS CA C 56.422 0.164 1 8 3 3 LYS CB C 33.126 0.085 1 9 3 3 LYS CG C 24.674 0.000 1 10 3 3 LYS CD C 28.926 0.000 1 11 3 3 LYS N N 121.157 0.000 1 12 4 4 GLY H H 8.559 0.006 1 13 4 4 GLY HA2 H 4.193 0.016 2 14 4 4 GLY HA3 H 3.837 0.007 2 15 4 4 GLY C C 173.161 0.005 1 16 4 4 GLY CA C 45.129 0.088 1 17 4 4 GLY N N 110.168 0.011 1 18 5 5 VAL H H 8.217 0.005 1 19 5 5 VAL HA H 4.390 0.010 1 20 5 5 VAL C C 174.741 0.008 1 21 5 5 VAL CA C 60.906 0.087 1 22 5 5 VAL CB C 34.863 0.069 1 23 5 5 VAL N N 119.608 0.027 1 24 6 6 ARG H H 8.837 0.006 1 25 6 6 ARG HA H 4.913 0.006 1 26 6 6 ARG HB2 H 1.830 0.000 2 27 6 6 ARG HB3 H 1.698 0.000 2 28 6 6 ARG C C 176.072 0.017 1 29 6 6 ARG CA C 55.029 0.158 1 30 6 6 ARG CB C 30.261 0.063 1 31 6 6 ARG N N 126.569 0.013 1 32 7 7 VAL H H 8.917 0.005 1 33 7 7 VAL HA H 4.966 0.012 1 34 7 7 VAL HB H 1.691 0.007 1 35 7 7 VAL HG1 H 0.740 0.012 2 36 7 7 VAL HG2 H 0.351 0.006 2 37 7 7 VAL C C 172.814 0.009 1 38 7 7 VAL CA C 58.758 0.156 1 39 7 7 VAL CB C 35.801 0.019 1 40 7 7 VAL CG1 C 21.564 0.000 2 41 7 7 VAL CG2 C 17.816 0.000 2 42 7 7 VAL N N 117.517 0.013 1 43 8 8 ARG H H 9.001 0.007 1 44 8 8 ARG HA H 5.078 0.006 1 45 8 8 ARG HB2 H 1.623 0.010 1 46 8 8 ARG HG2 H 1.317 0.011 2 47 8 8 ARG HG3 H 1.421 0.007 2 48 8 8 ARG HD2 H 3.168 0.000 1 49 8 8 ARG C C 175.564 0.020 1 50 8 8 ARG CA C 53.297 0.084 1 51 8 8 ARG CB C 33.923 0.068 1 52 8 8 ARG CG C 26.829 0.127 1 53 8 8 ARG CD C 43.256 0.068 1 54 8 8 ARG N N 119.563 0.011 1 55 9 9 ALA H H 9.097 0.004 1 56 9 9 ALA HA H 4.270 0.011 1 57 9 9 ALA HB H 1.199 0.009 1 58 9 9 ALA C C 179.161 0.028 1 59 9 9 ALA CA C 52.276 0.033 1 60 9 9 ALA CB C 19.854 0.029 1 61 9 9 ALA N N 127.261 0.039 1 62 10 10 LEU H H 9.660 0.008 1 63 10 10 LEU HA H 3.886 0.006 1 64 10 10 LEU HB2 H 1.173 0.009 1 65 10 10 LEU C C 175.799 0.026 1 66 10 10 LEU CA C 55.574 0.103 1 67 10 10 LEU CB C 43.228 0.070 1 68 10 10 LEU CG C 25.336 0.000 1 69 10 10 LEU N N 126.313 0.043 1 70 11 11 TYR H H 7.053 0.007 1 71 11 11 TYR HA H 4.909 0.012 1 72 11 11 TYR HB2 H 3.331 0.006 2 73 11 11 TYR HB3 H 2.525 0.007 2 74 11 11 TYR C C 173.476 0.004 1 75 11 11 TYR CA C 53.631 0.051 1 76 11 11 TYR CB C 42.021 0.102 1 77 11 11 TYR N N 113.241 0.020 1 78 12 12 ASP H H 8.651 0.005 1 79 12 12 ASP HA H 4.671 0.008 1 80 12 12 ASP HB2 H 2.833 0.006 2 81 12 12 ASP HB3 H 2.662 0.015 2 82 12 12 ASP C C 176.074 0.017 1 83 12 12 ASP CA C 54.613 0.096 1 84 12 12 ASP CB C 41.163 0.048 1 85 12 12 ASP N N 118.728 0.014 1 86 13 13 TYR H H 8.550 0.007 1 87 13 13 TYR HA H 4.533 0.007 1 88 13 13 TYR HB2 H 2.515 0.006 2 89 13 13 TYR HB3 H 1.275 0.013 2 90 13 13 TYR C C 173.343 0.001 1 91 13 13 TYR CA C 59.117 0.063 1 92 13 13 TYR CB C 41.868 0.137 1 93 13 13 TYR N N 120.120 0.030 1 94 14 14 ASP H H 7.460 0.005 1 95 14 14 ASP HA H 4.716 0.003 1 96 14 14 ASP HB2 H 2.310 0.011 2 97 14 14 ASP HB3 H 2.176 0.006 2 98 14 14 ASP C C 174.082 0.017 1 99 14 14 ASP CA C 51.946 0.051 1 100 14 14 ASP CB C 41.463 0.063 1 101 14 14 ASP N N 127.278 0.006 1 102 15 15 GLY H H 8.493 0.005 1 103 15 15 GLY HA2 H 3.988 0.008 2 104 15 15 GLY HA3 H 3.391 0.014 2 105 15 15 GLY C C 174.815 0.000 1 106 15 15 GLY CA C 46.840 0.051 1 107 15 15 GLY N N 113.264 0.013 1 108 16 16 GLN H H 8.969 0.005 1 109 16 16 GLN HA H 4.210 0.008 1 110 16 16 GLN HB2 H 2.127 0.010 2 111 16 16 GLN HB3 H 2.242 0.014 2 112 16 16 GLN HG2 H 2.355 0.008 2 113 16 16 GLN HG3 H 2.457 0.007 2 114 16 16 GLN HE21 H 6.937 0.009 1 115 16 16 GLN HE22 H 7.508 0.004 1 116 16 16 GLN C C 175.778 0.021 1 117 16 16 GLN CA C 55.859 0.029 1 118 16 16 GLN CB C 30.769 0.048 1 119 16 16 GLN CG C 33.807 0.161 1 120 16 16 GLN N N 123.475 0.013 1 121 16 16 GLN NE2 N 114.704 0.000 1 122 17 17 GLU H H 7.304 0.008 1 123 17 17 GLU HA H 4.541 0.009 1 124 17 17 GLU HB2 H 1.648 0.010 1 125 17 17 GLU HG2 H 2.149 0.006 2 126 17 17 GLU HG3 H 2.280 0.002 2 127 17 17 GLU C C 177.762 0.014 1 128 17 17 GLU CA C 54.050 0.055 1 129 17 17 GLU CB C 32.182 0.032 1 130 17 17 GLU CG C 35.274 0.031 1 131 17 17 GLU N N 116.031 0.010 1 132 18 18 GLN H H 9.103 0.006 1 133 18 18 GLN HA H 4.026 0.010 1 134 18 18 GLN HB2 H 2.040 0.004 2 135 18 18 GLN HB3 H 2.093 0.001 2 136 18 18 GLN HG2 H 2.392 0.008 1 137 18 18 GLN HE21 H 7.701 0.000 1 138 18 18 GLN HE22 H 6.908 0.000 1 139 18 18 GLN C C 176.050 0.017 1 140 18 18 GLN CA C 58.492 0.124 1 141 18 18 GLN CB C 28.517 0.004 1 142 18 18 GLN CG C 33.237 0.117 1 143 18 18 GLN N N 120.819 0.029 1 144 18 18 GLN NE2 N 113.111 0.000 1 145 19 19 ASP H H 8.385 0.007 1 146 19 19 ASP HA H 4.591 0.033 1 147 19 19 ASP HB2 H 2.788 0.009 2 148 19 19 ASP HB3 H 2.657 0.027 2 149 19 19 ASP C C 175.323 0.014 1 150 19 19 ASP CA C 54.011 0.045 1 151 19 19 ASP CB C 39.794 0.018 1 152 19 19 ASP N N 115.795 0.024 1 153 20 20 GLU H H 7.551 0.005 1 154 20 20 GLU HA H 4.861 0.007 1 155 20 20 GLU HB2 H 2.011 0.004 1 156 20 20 GLU HG2 H 2.544 0.007 1 157 20 20 GLU C C 177.227 0.026 1 158 20 20 GLU CA C 55.686 0.046 1 159 20 20 GLU CB C 32.520 0.082 1 160 20 20 GLU CG C 36.562 0.000 1 161 20 20 GLU N N 117.883 0.038 1 162 21 21 LEU H H 8.982 0.006 1 163 21 21 LEU HA H 4.380 0.020 1 164 21 21 LEU HB2 H 1.811 0.005 1 165 21 21 LEU HG H 1.528 0.012 1 166 21 21 LEU HD1 H 0.767 0.006 1 167 21 21 LEU C C 174.438 0.006 1 168 21 21 LEU CA C 54.331 0.066 1 169 21 21 LEU CB C 44.471 0.032 1 170 21 21 LEU N N 122.154 0.026 1 171 22 22 SER H H 7.157 0.008 1 172 22 22 SER HA H 5.065 0.004 1 173 22 22 SER HB2 H 4.085 0.000 2 174 22 22 SER HB3 H 3.653 0.000 2 175 22 22 SER C C 173.310 0.000 1 176 22 22 SER CA C 57.213 0.070 1 177 22 22 SER CB C 65.761 0.167 1 178 22 22 SER N N 108.829 0.036 1 179 23 23 PHE H H 8.843 0.006 1 180 23 23 PHE HA H 4.843 0.014 1 181 23 23 PHE HB2 H 3.453 0.008 2 182 23 23 PHE HB3 H 3.363 0.021 2 183 23 23 PHE C C 174.590 0.002 1 184 23 23 PHE CA C 56.010 0.034 1 185 23 23 PHE CB C 39.561 0.054 1 186 23 23 PHE N N 116.647 0.033 1 187 24 24 LYS H H 9.211 0.005 1 188 24 24 LYS HA H 5.028 0.006 1 189 24 24 LYS HB2 H 1.769 0.014 2 190 24 24 LYS HB3 H 1.820 0.000 2 191 24 24 LYS HG2 H 1.459 0.008 2 192 24 24 LYS HG3 H 1.395 0.014 2 193 24 24 LYS HD2 H 1.589 0.000 1 194 24 24 LYS C C 176.050 0.014 1 195 24 24 LYS CA C 52.984 0.051 1 196 24 24 LYS CB C 34.492 0.057 1 197 24 24 LYS CG C 24.340 0.000 1 198 24 24 LYS N N 121.564 0.020 1 199 25 25 ALA H H 9.424 0.005 1 200 25 25 ALA HA H 3.372 0.010 1 201 25 25 ALA HB H 1.166 0.007 1 202 25 25 ALA C C 178.432 0.003 1 203 25 25 ALA CA C 53.826 0.089 1 204 25 25 ALA CB C 17.792 0.056 1 205 25 25 ALA N N 123.047 0.006 1 206 26 26 GLY H H 8.893 0.007 1 207 26 26 GLY HA2 H 4.451 0.011 2 208 26 26 GLY HA3 H 3.383 0.011 2 209 26 26 GLY C C 174.462 0.009 1 210 26 26 GLY CA C 44.929 0.037 1 211 26 26 GLY N N 112.772 0.038 1 212 27 27 ASP H H 8.555 0.005 1 213 27 27 ASP HA H 4.488 0.005 1 214 27 27 ASP HB2 H 2.465 0.014 2 215 27 27 ASP HB3 H 2.856 0.013 2 216 27 27 ASP C C 174.786 0.003 1 217 27 27 ASP CA C 55.443 0.059 1 218 27 27 ASP CB C 40.848 0.080 1 219 27 27 ASP N N 122.850 0.011 1 220 28 28 GLU H H 8.448 0.005 1 221 28 28 GLU HA H 5.230 0.008 1 222 28 28 GLU HB2 H 1.846 0.014 2 223 28 28 GLU HB3 H 1.978 0.006 2 224 28 28 GLU HG2 H 2.387 0.008 1 225 28 28 GLU C C 174.937 0.005 1 226 28 28 GLU CA C 54.360 0.053 1 227 28 28 GLU CB C 31.393 0.074 1 228 28 28 GLU CG C 36.706 0.037 1 229 28 28 GLU N N 119.180 0.022 1 230 29 29 LEU H H 8.770 0.005 1 231 29 29 LEU HA H 4.592 0.008 1 232 29 29 LEU HB2 H 1.507 0.011 2 233 29 29 LEU HB3 H 1.619 0.006 2 234 29 29 LEU HD1 H -0.121 0.015 1 235 29 29 LEU C C 174.174 0.017 1 236 29 29 LEU CA C 55.563 0.031 1 237 29 29 LEU CB C 42.888 0.062 1 238 29 29 LEU CG C 25.772 0.019 1 239 29 29 LEU N N 118.160 0.031 1 240 30 30 THR H H 8.087 0.005 1 241 30 30 THR HA H 4.856 0.004 1 242 30 30 THR HB H 3.937 0.005 1 243 30 30 THR HG2 H 1.076 0.001 1 244 30 30 THR C C 173.157 0.006 1 245 30 30 THR CA C 62.517 0.117 1 246 30 30 THR CB C 70.345 0.045 1 247 30 30 THR CG2 C 21.698 0.018 1 248 30 30 THR N N 114.783 0.045 1 249 31 31 LYS H H 9.493 0.006 1 250 31 31 LYS HA H 4.626 0.001 1 251 31 31 LYS C C 176.443 0.006 1 252 31 31 LYS CA C 56.760 0.088 1 253 31 31 LYS CB C 34.669 0.018 1 254 31 31 LYS CG C 24.952 0.000 1 255 31 31 LYS N N 129.717 0.030 1 256 32 32 LEU H H 9.272 0.005 1 257 32 32 LEU HA H 4.687 0.010 1 258 32 32 LEU HB2 H 1.558 0.011 2 259 32 32 LEU HB3 H 1.324 0.012 2 260 32 32 LEU HG H 1.452 0.013 1 261 32 32 LEU HD1 H 0.804 0.009 1 262 32 32 LEU C C 176.447 0.008 1 263 32 32 LEU CA C 54.246 0.031 1 264 32 32 LEU CB C 43.614 0.099 1 265 32 32 LEU CG C 26.654 0.028 1 266 32 32 LEU N N 128.518 0.034 1 267 33 33 GLY H H 7.830 0.005 1 268 33 33 GLY HA2 H 4.297 0.010 2 269 33 33 GLY HA3 H 3.966 0.010 2 270 33 33 GLY C C 171.855 0.005 1 271 33 33 GLY CA C 44.930 0.087 1 272 33 33 GLY N N 108.114 0.018 1 273 34 34 GLU H H 8.417 0.006 1 274 34 34 GLU HA H 4.401 0.010 1 275 34 34 GLU HB2 H 1.809 0.012 2 276 34 34 GLU HB3 H 2.150 0.012 2 277 34 34 GLU HG2 H 2.276 0.004 2 278 34 34 GLU HG3 H 2.380 0.010 2 279 34 34 GLU C C 177.109 0.020 1 280 34 34 GLU CA C 54.775 0.053 1 281 34 34 GLU CB C 30.906 0.112 1 282 34 34 GLU CG C 35.516 0.038 1 283 34 34 GLU N N 116.755 0.013 1 284 35 35 GLU H H 8.798 0.006 1 285 35 35 GLU HA H 4.312 0.005 1 286 35 35 GLU HB2 H 1.826 0.002 2 287 35 35 GLU HB3 H 1.709 0.006 2 288 35 35 GLU HG2 H 2.444 0.000 2 289 35 35 GLU HG3 H 1.927 0.000 2 290 35 35 GLU C C 176.621 0.003 1 291 35 35 GLU CA C 56.683 0.024 1 292 35 35 GLU CB C 30.536 0.064 1 293 35 35 GLU CG C 35.297 0.000 1 294 35 35 GLU N N 123.538 0.025 1 295 36 36 ASP H H 8.903 0.006 1 296 36 36 ASP HA H 4.723 0.008 1 297 36 36 ASP HB2 H 2.832 0.011 1 298 36 36 ASP C C 178.354 0.003 1 299 36 36 ASP CA C 52.481 0.054 1 300 36 36 ASP CB C 41.238 0.085 1 301 36 36 ASP N N 125.517 0.031 1 302 37 37 GLU H H 8.867 0.006 1 303 37 37 GLU HA H 4.100 0.010 1 304 37 37 GLU HB2 H 2.091 0.019 1 305 37 37 GLU HG2 H 2.385 0.011 1 306 37 37 GLU C C 177.178 0.019 1 307 37 37 GLU CA C 58.914 0.073 1 308 37 37 GLU CB C 29.168 0.028 1 309 37 37 GLU CG C 36.529 0.000 1 310 37 37 GLU N N 116.936 0.032 1 311 38 38 GLN H H 8.315 0.006 1 312 38 38 GLN HA H 4.510 0.005 1 313 38 38 GLN HB2 H 2.276 0.000 2 314 38 38 GLN HB3 H 2.375 0.000 2 315 38 38 GLN HG2 H 2.432 0.000 2 316 38 38 GLN HG3 H 2.532 0.000 2 317 38 38 GLN HE21 H 7.722 0.000 1 318 38 38 GLN HE22 H 6.950 0.000 1 319 38 38 GLN C C 175.846 0.014 1 320 38 38 GLN CA C 55.629 0.018 1 321 38 38 GLN CB C 29.822 0.119 1 322 38 38 GLN CG C 34.971 0.040 1 323 38 38 GLN N N 117.148 0.035 1 324 38 38 GLN NE2 N 112.862 0.001 1 325 39 39 GLY H H 8.077 0.004 1 326 39 39 GLY HA2 H 4.040 0.012 1 327 39 39 GLY C C 174.238 0.027 1 328 39 39 GLY CA C 45.468 0.059 1 329 39 39 GLY N N 108.180 0.035 1 330 40 40 TRP H H 8.771 0.003 1 331 40 40 TRP HA H 4.784 0.011 1 332 40 40 TRP HB2 H 3.398 0.007 1 333 40 40 TRP HE1 H 10.217 0.000 1 334 40 40 TRP C C 176.307 0.013 1 335 40 40 TRP CA C 56.589 0.041 1 336 40 40 TRP CB C 30.745 0.125 1 337 40 40 TRP N N 123.537 0.023 1 338 40 40 TRP NE1 N 128.791 0.000 1 339 41 41 CYS H H 8.817 0.005 1 340 41 41 CYS HA H 4.490 0.009 1 341 41 41 CYS HB2 H 2.661 0.010 1 342 41 41 CYS HG H 1.434 0.004 1 343 41 41 CYS C C 172.618 0.031 1 344 41 41 CYS CA C 57.215 0.090 1 345 41 41 CYS CB C 31.037 0.124 1 346 41 41 CYS N N 118.963 0.042 1 347 42 42 ARG H H 8.131 0.005 1 348 42 42 ARG HA H 4.710 0.009 1 349 42 42 ARG HB2 H 1.842 0.007 1 350 42 42 ARG HG2 H 1.583 0.008 1 351 42 42 ARG HD2 H 3.151 0.000 1 352 42 42 ARG C C 176.451 0.011 1 353 42 42 ARG CA C 55.968 0.007 1 354 42 42 ARG CB C 30.955 0.010 1 355 42 42 ARG CG C 27.715 0.038 1 356 42 42 ARG CD C 43.092 0.017 1 357 42 42 ARG N N 121.368 0.039 1 358 43 43 GLY H H 9.590 0.007 1 359 43 43 GLY HA2 H 5.310 0.010 2 360 43 43 GLY HA3 H 3.793 0.007 2 361 43 43 GLY C C 171.066 0.001 1 362 43 43 GLY CA C 45.033 0.053 1 363 43 43 GLY N N 111.154 0.012 1 364 44 44 ARG H H 8.879 0.004 1 365 44 44 ARG HA H 5.550 0.008 1 366 44 44 ARG C C 178.011 0.001 1 367 44 44 ARG CA C 54.059 0.030 1 368 44 44 ARG CB C 35.268 0.038 1 369 44 44 ARG CG C 26.682 0.000 1 370 44 44 ARG CD C 43.708 0.046 1 371 44 44 ARG N N 118.799 0.021 1 372 45 45 LEU H H 9.229 0.004 1 373 45 45 LEU HA H 4.777 0.010 1 374 45 45 LEU C C 179.462 0.012 1 375 45 45 LEU CA C 54.328 0.013 1 376 45 45 LEU CB C 42.965 0.027 1 377 45 45 LEU CG C 26.070 0.138 1 378 45 45 LEU N N 128.598 0.018 1 379 46 46 ASP H H 10.442 0.005 1 380 46 46 ASP HA H 4.429 0.009 1 381 46 46 ASP HB2 H 2.750 0.001 1 382 46 46 ASP C C 177.352 0.030 1 383 46 46 ASP CA C 57.154 0.126 1 384 46 46 ASP CB C 38.887 0.015 1 385 46 46 ASP N N 124.905 0.013 1 386 47 47 SER H H 7.768 0.005 1 387 47 47 SER HA H 4.335 0.011 1 388 47 47 SER HB2 H 4.171 0.000 2 389 47 47 SER HB3 H 3.950 0.000 2 390 47 47 SER C C 175.685 0.015 1 391 47 47 SER CA C 58.570 0.089 1 392 47 47 SER CB C 63.390 0.152 1 393 47 47 SER N N 112.352 0.028 1 394 48 48 GLY H H 8.437 0.005 1 395 48 48 GLY HA2 H 4.559 0.010 2 396 48 48 GLY HA3 H 3.464 0.010 2 397 48 48 GLY C C 173.848 0.018 1 398 48 48 GLY CA C 44.608 0.073 1 399 48 48 GLY N N 111.223 0.026 1 400 49 49 GLN H H 7.632 0.006 1 401 49 49 GLN HA H 4.078 0.010 1 402 49 49 GLN HB2 H 1.805 0.011 2 403 49 49 GLN HB3 H 1.984 0.010 2 404 49 49 GLN HG2 H 2.327 0.008 2 405 49 49 GLN HG3 H 2.468 0.001 2 406 49 49 GLN HE21 H 7.968 0.006 1 407 49 49 GLN HE22 H 6.978 0.000 1 408 49 49 GLN C C 174.240 0.013 1 409 49 49 GLN CA C 57.465 0.025 1 410 49 49 GLN CB C 28.780 0.050 1 411 49 49 GLN CG C 32.895 0.049 1 412 49 49 GLN N N 121.622 0.031 1 413 49 49 GLN NE2 N 112.623 0.004 1 414 50 50 LEU H H 8.611 0.007 1 415 50 50 LEU HA H 5.395 0.004 1 416 50 50 LEU HB2 H 1.780 0.000 2 417 50 50 LEU HB3 H 1.627 0.000 2 418 50 50 LEU HD1 H 0.951 0.019 1 419 50 50 LEU C C 177.948 0.002 1 420 50 50 LEU CA C 53.621 0.043 1 421 50 50 LEU CB C 44.950 0.011 1 422 50 50 LEU CG C 25.321 0.007 1 423 50 50 LEU N N 127.060 0.015 1 424 51 51 GLY H H 8.509 0.003 1 425 51 51 GLY HA2 H 3.996 0.012 2 426 51 51 GLY HA3 H 4.214 0.009 2 427 51 51 GLY C C 170.792 0.009 1 428 51 51 GLY CA C 46.132 0.089 1 429 51 51 GLY N N 109.482 0.014 1 430 52 52 LEU H H 9.024 0.005 1 431 52 52 LEU HA H 5.483 0.005 1 432 52 52 LEU HB2 H 1.436 0.000 2 433 52 52 LEU HB3 H 1.544 0.000 2 434 52 52 LEU HG H 1.514 0.000 1 435 52 52 LEU HD1 H 0.444 0.000 2 436 52 52 LEU HD2 H 0.643 0.000 2 437 52 52 LEU C C 177.124 0.007 1 438 52 52 LEU CA C 53.702 0.056 1 439 52 52 LEU CB C 45.742 0.064 1 440 52 52 LEU CG C 25.133 0.000 1 441 52 52 LEU N N 120.620 0.027 1 442 53 53 TYR H H 9.227 0.004 1 443 53 53 TYR HA H 5.229 0.009 1 444 53 53 TYR HB2 H 2.888 0.000 2 445 53 53 TYR HB3 H 2.758 0.000 2 446 53 53 TYR C C 171.064 0.000 1 447 53 53 TYR CA C 55.316 0.075 1 448 53 53 TYR CB C 39.594 0.049 1 449 53 53 TYR N N 116.694 0.008 1 450 54 54 PRO HA H 3.717 0.000 1 451 54 54 PRO C C 177.885 0.000 1 452 54 54 PRO CA C 61.708 0.000 1 453 54 54 PRO CB C 29.952 0.000 1 454 55 55 ALA H H 8.373 0.004 1 455 55 55 ALA HA H 3.976 0.009 1 456 55 55 ALA HB H 1.245 0.012 1 457 55 55 ALA C C 178.806 0.022 1 458 55 55 ALA CA C 55.124 0.108 1 459 55 55 ALA CB C 19.439 0.158 1 460 55 55 ALA N N 128.247 0.006 1 461 56 56 ASN H H 8.554 0.005 1 462 56 56 ASN HA H 4.744 0.007 1 463 56 56 ASN HB2 H 2.834 0.011 2 464 56 56 ASN HB3 H 3.089 0.009 2 465 56 56 ASN HD21 H 6.733 0.000 1 466 56 56 ASN HD22 H 7.597 0.004 1 467 56 56 ASN C C 175.699 0.052 1 468 56 56 ASN CA C 53.550 0.148 1 469 56 56 ASN CB C 36.392 0.087 1 470 56 56 ASN N N 111.063 0.008 1 471 56 56 ASN ND2 N 111.038 0.004 1 472 57 57 TYR H H 8.407 0.004 1 473 57 57 TYR HA H 4.726 0.007 1 474 57 57 TYR HB2 H 3.594 0.009 2 475 57 57 TYR HB3 H 3.554 0.000 2 476 57 57 TYR C C 175.276 0.009 1 477 57 57 TYR CA C 59.262 0.081 1 478 57 57 TYR CB C 38.407 0.021 1 479 57 57 TYR N N 119.397 0.020 1 480 58 58 VAL H H 7.510 0.007 1 481 58 58 VAL HA H 5.326 0.011 1 482 58 58 VAL HB H 1.636 0.012 1 483 58 58 VAL HG1 H 0.224 0.003 2 484 58 58 VAL HG2 H 0.852 0.005 2 485 58 58 VAL C C 173.599 0.010 1 486 58 58 VAL CA C 58.165 0.038 1 487 58 58 VAL CB C 35.616 0.030 1 488 58 58 VAL CG1 C 19.609 0.084 1 489 58 58 VAL N N 109.372 0.011 1 490 59 59 GLU H H 8.764 0.006 1 491 59 59 GLU HA H 4.812 0.009 1 492 59 59 GLU HB2 H 1.823 0.006 2 493 59 59 GLU HB3 H 1.987 0.011 2 494 59 59 GLU HG2 H 2.113 0.008 2 495 59 59 GLU HG3 H 2.194 0.007 2 496 59 59 GLU C C 174.661 0.000 1 497 59 59 GLU CA C 53.413 0.119 1 498 59 59 GLU CB C 33.433 0.034 1 499 59 59 GLU CG C 34.844 0.143 1 500 59 59 GLU N N 117.106 0.018 1 501 60 60 ALA H H 8.802 0.005 1 502 60 60 ALA HA H 4.426 0.009 1 503 60 60 ALA HB H 1.332 0.004 1 504 60 60 ALA C C 178.058 0.009 1 505 60 60 ALA CA C 52.921 0.110 1 506 60 60 ALA CB C 18.153 0.019 1 507 60 60 ALA N N 125.294 0.010 1 508 61 61 ILE H H 7.956 0.005 1 509 61 61 ILE HA H 4.087 0.008 1 510 61 61 ILE HB H 1.690 0.008 1 511 61 61 ILE HG12 H 1.345 0.000 1 512 61 61 ILE HG2 H 0.674 0.000 1 513 61 61 ILE HD1 H 0.821 0.000 1 514 61 61 ILE C C 176.934 0.009 1 515 61 61 ILE CA C 62.002 0.061 1 516 61 61 ILE CB C 38.687 0.095 1 517 61 61 ILE CG1 C 27.483 0.041 1 518 61 61 ILE CG2 C 17.452 0.133 1 519 61 61 ILE N N 120.370 0.015 1 520 62 62 GLY H H 8.701 0.006 1 521 62 62 GLY HA2 H 4.004 0.008 1 522 62 62 GLY C C 174.077 0.013 1 523 62 62 GLY CA C 45.142 0.023 1 524 62 62 GLY N N 113.000 0.016 1 525 63 63 SER H H 8.386 0.006 1 526 63 63 SER HA H 4.449 0.011 1 527 63 63 SER HB2 H 3.868 0.000 2 528 63 63 SER HB3 H 3.805 0.000 2 529 63 63 SER C C 174.817 0.007 1 530 63 63 SER CA C 58.304 0.055 1 531 63 63 SER CB C 63.701 0.140 1 532 63 63 SER N N 115.843 0.026 1 533 64 64 SER H H 8.557 0.003 1 534 64 64 SER HA H 4.398 0.003 1 535 64 64 SER HB2 H 3.858 0.000 2 536 64 64 SER HB3 H 3.787 0.000 2 537 64 64 SER C C 174.337 0.000 1 538 64 64 SER CA C 58.447 0.027 1 539 64 64 SER CB C 63.297 0.009 1 540 64 64 SER N N 118.034 0.021 1 541 65 65 HIS N N 121.102 0.000 1 542 69 69 HIS HA H 4.594 0.003 1 543 69 69 HIS HB2 H 3.078 0.016 2 544 69 69 HIS HB3 H 3.137 0.000 2 545 69 69 HIS C C 174.090 0.000 1 546 69 69 HIS CA C 55.918 0.000 1 547 69 69 HIS CB C 30.115 0.000 1 548 69 69 HIS N N 121.262 0.000 1 549 70 70 HIS H H 8.300 0.004 1 550 70 70 HIS HA H 4.420 0.001 1 551 70 70 HIS HB2 H 3.202 0.000 2 552 70 70 HIS HB3 H 3.059 0.000 2 553 70 70 HIS C C 176.360 0.000 1 554 70 70 HIS CA C 57.379 0.019 1 555 70 70 HIS CB C 30.133 0.017 1 556 70 70 HIS N N 125.689 0.006 1 stop_ save_