data_18008 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; TBA ; _BMRB_accession_number 18008 _BMRB_flat_file_name bmr18008.str _Entry_type original _Submission_date 2011-10-18 _Accession_date 2011-10-18 _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 Tripsianes Konstantinos . . 2 Madl T. . . 3 Machyna M. . . 4 Fessas D. . . 5 Englbrecht C. . . 6 Neugebauer U. . . 7 Sattler M. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 369 "13C chemical shifts" 200 "15N chemical shifts" 67 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-05-01 update BMRB 'update entry citation and condition' 2011-11-02 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18005 'Structural basis for dimethyl-arginine recognition by the Tudor domains of human SMN and SPF30 proteins' 18006 'Structural basis for dimethyl-arginine recognition by the Tudor domains of human SMN and SPF30 proteins' 18007 'Structural basis for dimethyl-arginine recognition by the Tudor domains of human SMN and SPF30 proteins' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural basis for dimethylarginine recognition by the Tudor domains of human SMN and SPF30 proteins' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22101937 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tripsianes Konstantinos . . 2 Madl T. . . 3 Machyna M. . . 4 Fessas D. . . 5 Englbrecht C. . . 6 Fischer U. . . 7 Neugebauer K. . . 8 Sattler M. . . stop_ _Journal_abbreviation 'Nat. Struct. Mol. Biol.' _Journal_volume 18 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1414 _Page_last 1420 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Molecular system' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label protein $A DA2 $DA2 stop_ _System_molecular_weight 7124.7237 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common A _Molecular_mass 6921.46 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 64 _Mol_residue_sequence ; ASTQPTHSWKVGDKCMAVWS EDGQCYEAEIEEIDEENGTA AITFAGYGNAEVTPLLNLKP VEEG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 65 ALA 2 66 SER 3 67 THR 4 68 GLN 5 69 PRO 6 70 THR 7 71 HIS 8 72 SER 9 73 TRP 10 74 LYS 11 75 VAL 12 76 GLY 13 77 ASP 14 78 LYS 15 79 CYS 16 80 MET 17 81 ALA 18 82 VAL 19 83 TRP 20 84 SER 21 85 GLU 22 86 ASP 23 87 GLY 24 88 GLN 25 89 CYS 26 90 TYR 27 91 GLU 28 92 ALA 29 93 GLU 30 94 ILE 31 95 GLU 32 96 GLU 33 97 ILE 34 98 ASP 35 99 GLU 36 100 GLU 37 101 ASN 38 102 GLY 39 103 THR 40 104 ALA 41 105 ALA 42 106 ILE 43 107 THR 44 108 PHE 45 109 ALA 46 110 GLY 47 111 TYR 48 112 GLY 49 113 ASN 50 114 ALA 51 115 GLU 52 116 VAL 53 117 THR 54 118 PRO 55 119 LEU 56 120 LEU 57 121 ASN 58 122 LEU 59 123 LYS 60 124 PRO 61 125 VAL 62 126 GLU 63 127 GLU 64 128 GLY 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 BMRB 18006 A 100.00 64 100.00 100.00 2.50e-38 PDB 4A4F "Solution Structure Of Spf30 Tudor Domain In Complex With Symmetrically Dimethylated Arginine" 98.44 64 100.00 100.00 1.05e-37 PDB 4A4H "Solution Structure Of Spf30 Tudor Domain In Complex With Asymmetrically Dimethylated Arginine" 98.44 64 100.00 100.00 1.05e-37 DBJ BAC37414 "unnamed protein product [Mus musculus]" 100.00 238 98.44 98.44 1.37e-37 DBJ BAC41064 "unnamed protein product [Mus musculus]" 100.00 238 98.44 98.44 1.37e-37 DBJ BAG36724 "unnamed protein product [Homo sapiens]" 100.00 238 100.00 100.00 7.42e-39 EMBL CAH93075 "hypothetical protein [Pongo abelii]" 100.00 238 98.44 100.00 1.19e-38 GB AAC64086 "30kDa splicing factor [Homo sapiens]" 100.00 238 100.00 100.00 7.34e-39 GB AAC84148 "splicing factor [Homo sapiens]" 100.00 238 100.00 100.00 7.34e-39 GB AAH11234 "Survival motor neuron domain containing 1 [Homo sapiens]" 100.00 238 100.00 100.00 7.34e-39 GB AAH58779 "Survival motor neuron domain containing 1 [Mus musculus]" 100.00 238 98.44 98.44 1.37e-37 GB AAH97986 "Survival motor neuron domain containing 1 [Rattus norvegicus]" 100.00 238 98.44 98.44 1.32e-37 REF NP_001020571 "survival of motor neuron-related-splicing factor 30 [Rattus norvegicus]" 100.00 238 98.44 98.44 1.32e-37 REF NP_001030311 "survival of motor neuron-related-splicing factor 30 [Rattus norvegicus]" 100.00 238 98.44 98.44 1.32e-37 REF NP_001030414 "survival of motor neuron-related-splicing factor 30 [Bos taurus]" 100.00 238 98.44 100.00 1.44e-38 REF NP_001126821 "survival of motor neuron-related-splicing factor 30 [Pongo abelii]" 100.00 238 98.44 100.00 1.19e-38 REF NP_001159781 "survival of motor neuron-related-splicing factor 30 [Sus scrofa]" 100.00 238 98.44 100.00 8.35e-39 SP O75940 "RecName: Full=Survival of motor neuron-related-splicing factor 30; AltName: Full=30 kDa splicing factor SMNrp; AltName: Full=SM" 100.00 238 100.00 100.00 7.34e-39 SP Q3T045 "RecName: Full=Survival of motor neuron-related-splicing factor 30; AltName: Full=Survival motor neuron domain-containing protei" 100.00 238 98.44 100.00 1.44e-38 SP Q4QQU6 "RecName: Full=Survival of motor neuron-related-splicing factor 30; AltName: Full=Survival motor neuron domain-containing protei" 100.00 238 98.44 98.44 1.32e-37 SP Q5R591 "RecName: Full=Survival of motor neuron-related-splicing factor 30; AltName: Full=Survival motor neuron domain-containing protei" 100.00 238 98.44 100.00 1.19e-38 SP Q8BGT7 "RecName: Full=Survival of motor neuron-related-splicing factor 30; AltName: Full=30 kDa splicing factor SMNrp; AltName: Full=SM" 100.00 238 98.44 98.44 1.37e-37 TPG DAA14726 "TPA: survival of motor neuron-related-splicing factor 30 [Bos taurus]" 100.00 238 98.44 100.00 1.25e-38 stop_ save_ ############# # Ligands # ############# save_DA2 _Saveframe_category ligand _Mol_type "non-polymer (L-PEPTIDE LINKING)" _Name_common "DA2 (NG,NG-DIMETHYL-L-ARGININE)" _BMRB_code . _PDB_code DA2 _Molecular_mass 202.254 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Oct 21 14:32:34 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? NE NE N . 0 . ? CZ CZ C . 0 . ? NH2 NH2 N . 0 . ? NH1 NH1 N . 0 . ? C C C . 0 . ? OA1 OA1 O . 0 . ? OA2 OA2 O . 0 . ? HC11 HC11 H . 0 . ? HC12 HC12 H . 0 . ? HC13 HC13 H . 0 . ? HC21 HC21 H . 0 . ? HC22 HC22 H . 0 . ? HC23 HC23 H . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? HCA HCA H . 0 . ? HCB1 HCB1 H . 0 . ? HCB2 HCB2 H . 0 . ? HCG1 HCG1 H . 0 . ? HCG2 HCG2 H . 0 . ? HCD1 HCD1 H . 0 . ? HCD2 HCD2 H . 0 . ? HNE HNE H . 0 . ? HNH2 HNH2 H . 0 . ? HOA2 HOA2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 NH1 ? ? SING C1 HC11 ? ? SING C1 HC12 ? ? SING C1 HC13 ? ? SING C2 NH1 ? ? SING C2 HC21 ? ? SING C2 HC22 ? ? SING C2 HC23 ? ? SING N CA ? ? SING N HN1 ? ? SING N HN2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HCA ? ? SING CB CG ? ? SING CB HCB1 ? ? SING CB HCB2 ? ? SING CG CD ? ? SING CG HCG1 ? ? SING CG HCG2 ? ? SING CD NE ? ? SING CD HCD1 ? ? SING CD HCD2 ? ? SING NE CZ ? ? SING NE HNE ? ? DOUB CZ NH2 ? ? SING CZ NH1 ? ? SING NH2 HNH2 ? ? DOUB C OA1 ? ? SING C OA2 ? ? SING OA2 HOA2 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $A 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 $A 'recombinant technology' 'ESCHERICHIA COLI' ESCHERICHIA COLI . na stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_new_1 _Saveframe_category sample _Sample_type solution _Details '4mM SPF30 18mM Da2' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $A 4 mM '[U-13C; U-15N]' $DA2 18 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' phosphate 20 mM 'natural abundance' NaCl 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AutoDep _Saveframe_category software _Name AutoDep _Version 4.3 loop_ _Vendor _Address _Electronic_address AutoDep . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version any loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version any loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CcpNmr_Analysis _Saveframe_category software _Name ANALYSIS _Version 2.1 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 'The CCPN NMR assignment and data analysis application' save_ save_TALOS _Saveframe_category software _Name TALOS _Version any loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model AVANCE _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N-EDITED_3D_NOESY_F1_15N/13C_FILTERED_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-EDITED 3D NOESY F1 15N/13C FILTERED' _Sample_label $sample_new_1 save_ save_15N-EDITED_3D_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-EDITED 3D NOESY' _Sample_label $sample_new_1 save_ save_13C-EDITED_3D_NOESY_(ALIPHATICSS)_F1_15N/13C_FILTERED_3 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-EDITED 3D NOESY (ALIPHATICSS) F1 15N/13C FILTERED' _Sample_label $sample_new_1 save_ save_13C-EDITED_3D_NOESY_(ALIPHATICS)_4 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-EDITED 3D NOESY (ALIPHATICS)' _Sample_label $sample_new_1 save_ save_13C-EDITED_3D_NOESY_(AROMATICS)_F1_15N/13C_FILTERED_5 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-EDITED 3D NOESY (AROMATICS) F1 15N/13C FILTERED' _Sample_label $sample_new_1 save_ save_13C-EDITED_3D_NOESY_(AROMATICS)_6 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-EDITED 3D NOESY (AROMATICS)' _Sample_label $sample_new_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_new_1 _Saveframe_category sample_conditions _Details 'pH [0.0], temp [0.0], pressure [1.0], ionStrength [50.0]' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50.000 . mM pH 6.5 . pH pressure 1.000 . 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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 'Origin xeasy file /home/kostas/structures/PDBeSPFaDMA/SPF30aDMA.prot' loop_ _Experiment_label '15N-EDITED 3D NOESY F1 15N/13C FILTERED' '15N-EDITED 3D NOESY' '13C-EDITED 3D NOESY (ALIPHATICSS) F1 15N/13C FILTERED' '13C-EDITED 3D NOESY (ALIPHATICS)' '13C-EDITED 3D NOESY (AROMATICS) F1 15N/13C FILTERED' '13C-EDITED 3D NOESY (AROMATICS)' stop_ loop_ _Sample_label $sample_new_1 stop_ _Sample_conditions_label $sample_conditions_new_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name protein _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 65 1 ALA CA C 52.561 0.099 1 2 65 1 ALA HA H 4.312 0.020 1 3 65 1 ALA HB H 1.383 0.020 1 4 65 1 ALA CB C 19.247 0.200 1 5 66 2 SER N N 115.183 0.057 1 6 66 2 SER H H 8.330 0.002 1 7 66 2 SER CA C 58.140 0.007 1 8 66 2 SER HA H 4.473 0.004 1 9 66 2 SER CB C 63.725 0.066 1 10 66 2 SER HB2 H 3.841 0.020 2 11 66 2 SER HB3 H 3.889 0.020 2 12 67 3 THR N N 115.609 0.025 1 13 67 3 THR H H 8.153 0.032 1 14 67 3 THR CA C 61.803 0.069 1 15 67 3 THR HA H 4.330 0.020 1 16 67 3 THR CB C 69.754 0.017 1 17 67 3 THR HB H 4.214 0.006 1 18 67 3 THR HG2 H 1.171 0.006 1 19 67 3 THR CG2 C 21.711 0.200 1 20 68 4 GLN N N 123.583 0.020 1 21 68 4 GLN H H 8.298 0.018 1 22 68 4 GLN CA C 53.652 0.006 1 23 68 4 GLN HA H 4.615 0.022 1 24 68 4 GLN CB C 29.014 0.200 1 25 68 4 GLN HB2 H 1.913 0.013 2 26 68 4 GLN HB3 H 2.080 0.017 2 27 68 4 GLN CG C 33.382 0.108 1 28 68 4 GLN HG2 H 2.354 0.020 1 29 68 4 GLN NE2 N 112.602 0.179 1 30 68 4 GLN HE21 H 7.472 0.020 1 31 68 4 GLN HE22 H 6.848 0.020 1 32 68 4 GLN HG3 H 2.354 0.020 1 33 69 5 PRO CD C 50.671 0.064 1 34 69 5 PRO CA C 63.084 0.052 1 35 69 5 PRO HA H 4.468 0.005 1 36 69 5 PRO CB C 32.137 0.107 1 37 69 5 PRO HB2 H 1.851 0.020 2 38 69 5 PRO HB3 H 2.253 0.020 2 39 69 5 PRO CG C 27.444 0.051 1 40 69 5 PRO HG2 H 1.979 0.019 1 41 69 5 PRO HD2 H 3.645 0.015 2 42 69 5 PRO HD3 H 3.785 0.013 2 43 69 5 PRO HG3 H 1.979 0.019 1 44 70 6 THR N N 114.463 0.047 1 45 70 6 THR H H 8.307 0.012 1 46 70 6 THR CA C 61.946 0.022 1 47 70 6 THR HA H 4.225 0.020 1 48 70 6 THR CB C 69.825 0.071 1 49 70 6 THR HB H 4.149 0.020 1 50 70 6 THR HG2 H 1.160 0.003 1 51 70 6 THR CG2 C 21.681 0.044 1 52 71 7 HIS N N 121.337 0.056 1 53 71 7 HIS H H 8.090 0.022 1 54 71 7 HIS CA C 55.621 0.102 1 55 71 7 HIS HA H 4.408 0.020 1 56 71 7 HIS CB C 31.041 0.072 1 57 71 7 HIS HB2 H 2.646 0.005 2 58 71 7 HIS HB3 H 2.869 0.020 2 59 71 7 HIS CD2 C 119.375 0.154 1 60 71 7 HIS CE1 C 137.458 0.067 1 61 71 7 HIS HD2 H 6.197 0.006 1 62 71 7 HIS HE1 H 7.796 0.011 1 63 72 8 SER N N 119.021 0.059 1 64 72 8 SER H H 8.058 0.012 1 65 72 8 SER CA C 57.113 0.018 1 66 72 8 SER HA H 4.402 0.004 1 67 72 8 SER CB C 63.373 0.061 1 68 72 8 SER HB2 H 3.554 0.001 2 69 72 8 SER HB3 H 3.639 0.006 2 70 73 9 TRP N N 125.327 0.073 1 71 73 9 TRP H H 8.545 0.004 1 72 73 9 TRP HA H 4.780 0.001 1 73 73 9 TRP CB C 32.194 0.064 1 74 73 9 TRP HB2 H 2.905 0.020 2 75 73 9 TRP HB3 H 3.041 0.020 2 76 73 9 TRP CD1 C 127.451 0.032 1 77 73 9 TRP CE3 C 122.372 0.087 1 78 73 9 TRP NE1 N 128.610 0.040 1 79 73 9 TRP HD1 H 7.155 0.001 1 80 73 9 TRP HE3 H 8.067 0.002 1 81 73 9 TRP CZ3 C 121.113 0.200 1 82 73 9 TRP CZ2 C 113.723 0.004 1 83 73 9 TRP HE1 H 10.271 0.006 1 84 73 9 TRP HZ3 H 7.213 0.001 1 85 73 9 TRP CH2 C 123.636 0.159 1 86 73 9 TRP HZ2 H 6.835 0.020 1 87 73 9 TRP HH2 H 6.676 0.004 1 88 74 10 LYS N N 120.936 0.022 1 89 74 10 LYS H H 8.999 0.008 1 90 74 10 LYS CA C 54.361 0.062 1 91 74 10 LYS HA H 4.610 0.011 1 92 74 10 LYS CB C 35.855 0.055 1 93 74 10 LYS HB2 H 1.728 0.020 2 94 74 10 LYS HB3 H 1.780 0.020 2 95 74 10 LYS CG C 23.767 0.050 1 96 74 10 LYS HG2 H 1.321 0.011 2 97 74 10 LYS HG3 H 1.534 0.016 2 98 74 10 LYS CD C 28.949 0.055 1 99 74 10 LYS HD2 H 1.679 0.020 1 100 74 10 LYS CE C 42.024 0.058 1 101 74 10 LYS HE2 H 3.013 0.013 1 102 74 10 LYS HD3 H 1.679 0.020 1 103 74 10 LYS HE3 H 3.013 0.013 1 104 75 11 VAL N N 120.649 0.046 1 105 75 11 VAL H H 8.421 0.011 1 106 75 11 VAL CA C 65.894 0.031 1 107 75 11 VAL HA H 3.218 0.008 1 108 75 11 VAL CB C 31.431 0.106 1 109 75 11 VAL HB H 1.876 0.014 1 110 75 11 VAL HG1 H 0.903 0.008 2 111 75 11 VAL HG2 H 0.968 0.001 2 112 75 11 VAL CG1 C 21.500 0.039 2 113 75 11 VAL CG2 C 23.054 0.049 2 114 76 12 GLY N N 116.965 0.011 1 115 76 12 GLY H H 8.917 0.007 1 116 76 12 GLY CA C 44.533 0.080 1 117 76 12 GLY HA2 H 3.719 0.020 2 118 76 12 GLY HA3 H 4.442 0.020 2 119 77 13 ASP N N 121.208 0.019 1 120 77 13 ASP H H 8.066 0.004 1 121 77 13 ASP CA C 55.588 0.103 1 122 77 13 ASP HA H 4.665 0.008 1 123 77 13 ASP CB C 41.676 0.090 1 124 77 13 ASP HB2 H 2.999 0.010 2 125 77 13 ASP HB3 H 3.224 0.020 2 126 78 14 LYS N N 119.014 0.023 1 127 78 14 LYS H H 8.430 0.010 1 128 78 14 LYS CA C 54.585 0.078 1 129 78 14 LYS HA H 5.213 0.009 1 130 78 14 LYS CB C 33.707 0.143 1 131 78 14 LYS HB2 H 1.868 0.006 1 132 78 14 LYS CG C 25.270 0.063 1 133 78 14 LYS HG2 H 1.590 0.020 2 134 78 14 LYS HG3 H 1.656 0.008 2 135 78 14 LYS CD C 28.911 0.053 1 136 78 14 LYS HD2 H 1.705 0.020 1 137 78 14 LYS HE2 H 2.998 0.001 1 138 78 14 LYS HB3 H 1.868 0.006 1 139 78 14 LYS HD3 H 1.705 0.020 1 140 78 14 LYS HE3 H 2.998 0.001 1 141 79 15 CYS N N 115.627 0.017 1 142 79 15 CYS H H 8.875 0.009 1 143 79 15 CYS CA C 55.568 0.017 1 144 79 15 CYS HA H 5.067 0.002 1 145 79 15 CYS CB C 32.191 0.045 1 146 79 15 CYS HB2 H 2.354 0.004 2 147 79 15 CYS HB3 H 2.688 0.011 2 148 79 15 CYS HG H 0.715 0.008 1 149 80 16 MET N N 116.386 0.004 1 150 80 16 MET H H 9.137 0.006 1 151 80 16 MET CA C 53.302 0.013 1 152 80 16 MET HA H 5.215 0.019 1 153 80 16 MET CB C 32.770 0.077 1 154 80 16 MET HB2 H 1.652 0.010 2 155 80 16 MET HB3 H 1.825 0.012 2 156 80 16 MET CG C 32.178 0.081 1 157 80 16 MET HG2 H 2.321 0.004 2 158 80 16 MET HG3 H 2.630 0.016 2 159 80 16 MET HE H 1.960 0.005 1 160 80 16 MET CE C 16.662 0.119 1 161 81 17 ALA N N 125.141 0.007 1 162 81 17 ALA H H 8.945 0.009 1 163 81 17 ALA CA C 50.232 0.055 1 164 81 17 ALA HA H 4.942 0.001 1 165 81 17 ALA HB H 1.074 0.020 1 166 81 17 ALA CB C 23.767 0.077 1 167 82 18 VAL N N 121.911 0.056 1 168 82 18 VAL H H 8.431 0.004 1 169 82 18 VAL CA C 62.445 0.039 1 170 82 18 VAL HA H 4.253 0.006 1 171 82 18 VAL CB C 32.825 0.049 1 172 82 18 VAL HB H 1.902 0.006 1 173 82 18 VAL HG1 H 0.684 0.020 2 174 82 18 VAL HG2 H 0.920 0.013 2 175 82 18 VAL CG1 C 21.093 0.075 2 176 82 18 VAL CG2 C 22.468 0.065 2 177 83 19 TRP N N 131.065 0.003 1 178 83 19 TRP H H 9.285 0.004 1 179 83 19 TRP CA C 54.532 0.017 1 180 83 19 TRP HA H 5.228 0.020 1 181 83 19 TRP CB C 29.730 0.023 1 182 83 19 TRP HB2 H 2.450 0.001 2 183 83 19 TRP HB3 H 3.882 0.003 2 184 83 19 TRP CD1 C 125.916 0.183 1 185 83 19 TRP CE3 C 121.697 0.151 1 186 83 19 TRP NE1 N 129.103 0.065 1 187 83 19 TRP HD1 H 7.381 0.020 1 188 83 19 TRP HE3 H 7.537 0.005 1 189 83 19 TRP CZ3 C 121.690 0.209 1 190 83 19 TRP CZ2 C 114.561 0.180 1 191 83 19 TRP HE1 H 10.096 0.020 1 192 83 19 TRP HZ3 H 6.745 0.013 1 193 83 19 TRP CH2 C 125.106 0.071 1 194 83 19 TRP HZ2 H 7.091 0.020 1 195 83 19 TRP HH2 H 6.859 0.020 1 196 84 20 SER N N 126.338 0.035 1 197 84 20 SER H H 9.404 0.004 1 198 84 20 SER CA C 61.512 0.200 1 199 84 20 SER HA H 3.871 0.020 1 200 84 20 SER CB C 62.304 0.066 1 201 84 20 SER HB2 H 3.705 0.020 2 202 84 20 SER HB3 H 3.905 0.020 2 203 85 21 GLU N N 117.022 0.004 1 204 85 21 GLU H H 5.184 0.013 1 205 85 21 GLU CA C 58.264 0.037 1 206 85 21 GLU HA H 3.562 0.002 1 207 85 21 GLU CB C 28.006 0.062 1 208 85 21 GLU HB2 H -0.040 0.004 2 209 85 21 GLU HB3 H 0.383 0.005 2 210 85 21 GLU CG C 36.040 0.028 1 211 85 21 GLU HG2 H 1.549 0.012 2 212 85 21 GLU HG3 H 1.622 0.011 2 213 86 22 ASP N N 112.907 0.040 1 214 86 22 ASP H H 6.563 0.006 1 215 86 22 ASP CA C 52.668 0.049 1 216 86 22 ASP HA H 4.710 0.001 1 217 86 22 ASP CB C 42.407 0.036 1 218 86 22 ASP HB2 H 2.346 0.005 2 219 86 22 ASP HB3 H 3.067 0.003 2 220 87 23 GLY N N 110.282 0.010 1 221 87 23 GLY H H 8.623 0.020 1 222 87 23 GLY CA C 46.489 0.052 1 223 87 23 GLY HA2 H 3.579 0.020 2 224 87 23 GLY HA3 H 4.010 0.020 2 225 88 24 GLN N N 120.909 0.093 1 226 88 24 GLN H H 8.896 0.007 1 227 88 24 GLN CA C 53.919 0.024 1 228 88 24 GLN HA H 4.501 0.002 1 229 88 24 GLN CB C 29.340 0.051 1 230 88 24 GLN HB2 H 1.917 0.008 2 231 88 24 GLN HB3 H 2.242 0.010 2 232 88 24 GLN CG C 34.049 0.055 1 233 88 24 GLN HG2 H 2.109 0.005 2 234 88 24 GLN HG3 H 2.253 0.020 2 235 88 24 GLN NE2 N 113.200 0.065 1 236 88 24 GLN HE21 H 7.329 0.002 1 237 88 24 GLN HE22 H 6.849 0.004 1 238 89 25 CYS N N 117.037 0.052 1 239 89 25 CYS H H 8.146 0.004 1 240 89 25 CYS CA C 58.108 0.027 1 241 89 25 CYS HA H 5.179 0.020 1 242 89 25 CYS CB C 29.190 0.055 1 243 89 25 CYS HB2 H 2.470 0.003 2 244 89 25 CYS HB3 H 2.692 0.001 2 245 90 26 TYR N N 121.208 0.055 1 246 90 26 TYR H H 9.140 0.007 1 247 90 26 TYR CA C 57.140 0.200 1 248 90 26 TYR HA H 4.793 0.001 1 249 90 26 TYR CB C 43.659 0.036 1 250 90 26 TYR HB2 H 2.769 0.020 2 251 90 26 TYR HB3 H 3.508 0.020 2 252 90 26 TYR HD1 H 7.093 0.010 3 253 90 26 TYR HD2 H 7.093 0.010 3 254 90 26 TYR HE1 H 7.261 0.009 3 255 90 26 TYR HE2 H 7.261 0.009 3 256 90 26 TYR CD1 C 133.957 0.157 3 257 90 26 TYR CD2 C 133.957 0.157 3 258 90 26 TYR CE1 C 118.713 0.110 3 259 90 26 TYR CE2 C 118.713 0.110 3 260 91 27 GLU N N 122.250 0.016 1 261 91 27 GLU H H 8.822 0.017 1 262 91 27 GLU CA C 57.753 0.058 1 263 91 27 GLU HA H 4.947 0.002 1 264 91 27 GLU CB C 30.514 0.050 1 265 91 27 GLU HB2 H 2.032 0.020 2 266 91 27 GLU HB3 H 2.139 0.020 2 267 91 27 GLU CG C 37.291 0.042 1 268 91 27 GLU HG2 H 2.295 0.020 2 269 91 27 GLU HG3 H 2.393 0.020 2 270 92 28 ALA N N 129.605 0.035 1 271 92 28 ALA H H 9.684 0.012 1 272 92 28 ALA CA C 51.023 0.130 1 273 92 28 ALA HA H 5.012 0.020 1 274 92 28 ALA HB H 0.762 0.014 1 275 92 28 ALA CB C 24.043 0.012 1 276 93 29 GLU N N 118.220 0.022 1 277 93 29 GLU H H 8.189 0.005 1 278 93 29 GLU CA C 54.263 0.043 1 279 93 29 GLU HA H 5.139 0.010 1 280 93 29 GLU CB C 33.806 0.191 1 281 93 29 GLU HB2 H 1.797 0.005 1 282 93 29 GLU CG C 36.770 0.084 1 283 93 29 GLU HG2 H 1.934 0.004 1 284 93 29 GLU HB3 H 1.797 0.005 1 285 93 29 GLU HG3 H 1.934 0.004 1 286 94 30 ILE N N 122.707 0.039 1 287 94 30 ILE H H 8.376 0.017 1 288 94 30 ILE CA C 63.170 0.177 1 289 94 30 ILE HA H 3.886 0.003 1 290 94 30 ILE CB C 38.278 0.027 1 291 94 30 ILE HB H 1.917 0.001 1 292 94 30 ILE HG2 H 0.648 0.018 1 293 94 30 ILE CG2 C 18.629 0.029 1 294 94 30 ILE CG1 C 28.122 0.160 1 295 94 30 ILE HG12 H 0.395 0.011 2 296 94 30 ILE HG13 H 1.537 0.020 2 297 94 30 ILE HD1 H 0.480 0.016 1 298 94 30 ILE CD1 C 14.796 0.022 1 299 95 31 GLU N N 130.192 0.032 1 300 95 31 GLU H H 9.582 0.003 1 301 95 31 GLU CA C 57.354 0.044 1 302 95 31 GLU HA H 4.526 0.003 1 303 95 31 GLU CB C 31.010 0.069 1 304 95 31 GLU HB2 H 1.730 0.004 2 305 95 31 GLU HB3 H 2.022 0.004 2 306 95 31 GLU CG C 35.372 0.127 1 307 95 31 GLU HG2 H 2.099 0.020 2 308 95 31 GLU HG3 H 2.206 0.016 2 309 96 32 GLU N N 116.641 0.006 1 310 96 32 GLU H H 7.734 0.008 1 311 96 32 GLU CA C 55.992 0.115 1 312 96 32 GLU HA H 4.447 0.001 1 313 96 32 GLU CB C 33.872 0.021 1 314 96 32 GLU HB2 H 1.938 0.031 1 315 96 32 GLU CG C 36.341 0.015 1 316 96 32 GLU HG2 H 2.157 0.020 1 317 96 32 GLU HB3 H 1.938 0.031 1 318 96 32 GLU HG3 H 2.157 0.020 1 319 97 33 ILE N N 123.675 0.021 1 320 97 33 ILE H H 8.828 0.008 1 321 97 33 ILE CA C 61.092 0.042 1 322 97 33 ILE HA H 4.472 0.008 1 323 97 33 ILE CB C 41.692 0.012 1 324 97 33 ILE HB H 1.631 0.007 1 325 97 33 ILE HG2 H 0.852 0.010 1 326 97 33 ILE CG2 C 17.273 0.012 1 327 97 33 ILE CG1 C 28.852 0.015 1 328 97 33 ILE HG12 H 0.757 0.020 2 329 97 33 ILE HG13 H 1.384 0.007 2 330 97 33 ILE HD1 H 0.764 0.002 1 331 97 33 ILE CD1 C 14.061 0.021 1 332 98 34 ASP N N 127.945 0.009 1 333 98 34 ASP H H 8.847 0.006 1 334 98 34 ASP CA C 51.959 0.107 1 335 98 34 ASP HA H 4.860 0.005 1 336 98 34 ASP CB C 40.662 0.121 1 337 98 34 ASP HB2 H 2.348 0.004 2 338 98 34 ASP HB3 H 3.242 0.020 2 339 99 35 GLU N N 124.155 0.056 1 340 99 35 GLU H H 8.980 0.004 1 341 99 35 GLU CA C 59.050 0.061 1 342 99 35 GLU HA H 3.982 0.010 1 343 99 35 GLU CB C 29.822 0.182 1 344 99 35 GLU HB2 H 2.002 0.014 2 345 99 35 GLU HB3 H 2.109 0.020 2 346 99 35 GLU CG C 36.586 0.070 1 347 99 35 GLU HG2 H 2.252 0.017 2 348 99 35 GLU HG3 H 2.362 0.012 2 349 100 36 GLU N N 119.469 0.016 1 350 100 36 GLU H H 8.364 0.002 1 351 100 36 GLU CA C 59.222 0.029 1 352 100 36 GLU HA H 4.066 0.009 1 353 100 36 GLU CB C 29.438 0.081 1 354 100 36 GLU HB2 H 2.028 0.020 2 355 100 36 GLU HB3 H 2.095 0.020 2 356 100 36 GLU CG C 36.341 0.037 1 357 100 36 GLU HG2 H 2.249 0.002 1 358 100 36 GLU HG3 H 2.249 0.002 1 359 101 37 ASN N N 113.821 0.037 1 360 101 37 ASN H H 7.636 0.004 1 361 101 37 ASN HA H 4.783 0.001 1 362 101 37 ASN CB C 39.701 0.075 1 363 101 37 ASN HB2 H 2.390 0.020 2 364 101 37 ASN HB3 H 2.684 0.020 2 365 101 37 ASN ND2 N 117.224 0.048 1 366 101 37 ASN HD21 H 8.617 0.004 1 367 101 37 ASN HD22 H 6.912 0.001 1 368 102 38 GLY N N 110.283 0.020 1 369 102 38 GLY H H 8.076 0.020 1 370 102 38 GLY CA C 47.255 0.001 1 371 102 38 GLY HA2 H 4.011 0.001 1 372 102 38 GLY HA3 H 4.011 0.001 1 373 103 39 THR N N 110.377 0.159 1 374 103 39 THR H H 8.096 0.008 1 375 103 39 THR CA C 59.729 0.034 1 376 103 39 THR HA H 4.914 0.020 1 377 103 39 THR CB C 72.673 0.006 1 378 103 39 THR HB H 3.902 0.003 1 379 103 39 THR HG2 H 0.825 0.020 1 380 103 39 THR CG2 C 21.062 0.010 1 381 104 40 ALA N N 120.370 0.076 1 382 104 40 ALA H H 9.080 0.005 1 383 104 40 ALA CA C 50.117 0.138 1 384 104 40 ALA HA H 5.035 0.020 1 385 104 40 ALA HB H 1.018 0.020 1 386 104 40 ALA CB C 22.724 0.005 1 387 105 41 ALA N N 124.722 0.018 1 388 105 41 ALA H H 8.636 0.005 1 389 105 41 ALA CA C 50.896 0.008 1 390 105 41 ALA HA H 5.040 0.020 1 391 105 41 ALA HB H 1.301 0.020 1 392 105 41 ALA CB C 19.430 0.002 1 393 106 42 ILE N N 117.829 0.063 1 394 106 42 ILE H H 8.908 0.008 1 395 106 42 ILE CA C 58.082 0.010 1 396 106 42 ILE HA H 5.248 0.017 1 397 106 42 ILE CB C 41.617 0.118 1 398 106 42 ILE HB H 1.180 0.005 1 399 106 42 ILE HG2 H 0.408 0.009 1 400 106 42 ILE CG2 C 18.866 0.109 1 401 106 42 ILE CG1 C 25.157 0.122 1 402 106 42 ILE HG12 H 0.653 0.009 2 403 106 42 ILE HG13 H 0.869 0.022 2 404 106 42 ILE HD1 H -0.003 0.004 1 405 106 42 ILE CD1 C 14.337 0.062 1 406 107 43 THR N N 114.686 0.015 1 407 107 43 THR H H 8.276 0.016 1 408 107 43 THR CA C 60.133 0.055 1 409 107 43 THR HA H 4.831 0.013 1 410 107 43 THR CB C 70.634 0.014 1 411 107 43 THR HB H 3.748 0.007 1 412 107 43 THR HG2 H 0.973 0.020 1 413 107 43 THR CG2 C 22.070 0.088 1 414 108 44 PHE N N 125.769 0.026 1 415 108 44 PHE H H 8.686 0.019 1 416 108 44 PHE CA C 59.823 0.104 1 417 108 44 PHE HA H 4.479 0.001 1 418 108 44 PHE CB C 39.500 0.033 1 419 108 44 PHE HB2 H 2.768 0.006 2 420 108 44 PHE HB3 H 3.000 0.001 2 421 108 44 PHE HD1 H 7.085 0.014 3 422 108 44 PHE HD2 H 7.085 0.014 3 423 108 44 PHE HE1 H 7.333 0.008 3 424 108 44 PHE HE2 H 7.333 0.008 3 425 108 44 PHE CE1 C 131.868 0.175 3 426 108 44 PHE CE2 C 131.868 0.175 3 427 108 44 PHE CZ C 130.095 0.007 1 428 108 44 PHE HZ H 7.210 0.005 1 429 108 44 PHE CD1 C 131.476 0.241 3 430 108 44 PHE CD2 C 131.476 0.241 3 431 109 45 ALA N N 129.666 0.009 1 432 109 45 ALA H H 8.732 0.005 1 433 109 45 ALA CA C 53.302 0.029 1 434 109 45 ALA HA H 4.164 0.020 1 435 109 45 ALA HB H 1.323 0.002 1 436 109 45 ALA CB C 18.429 0.012 1 437 110 46 GLY N N 113.291 0.019 1 438 110 46 GLY H H 8.991 0.003 1 439 110 46 GLY CA C 46.133 0.095 1 440 110 46 GLY HA2 H 3.332 0.020 2 441 110 46 GLY HA3 H 3.964 0.020 2 442 111 47 TYR N N 120.234 0.030 1 443 111 47 TYR H H 7.762 0.003 1 444 111 47 TYR CA C 59.569 0.033 1 445 111 47 TYR HA H 4.221 0.003 1 446 111 47 TYR CB C 40.879 0.033 1 447 111 47 TYR HB2 H 2.298 0.001 2 448 111 47 TYR HB3 H 3.053 0.001 2 449 111 47 TYR HD1 H 6.842 0.020 3 450 111 47 TYR HD2 H 6.842 0.020 3 451 111 47 TYR HE1 H 6.655 0.003 3 452 111 47 TYR HE2 H 6.655 0.003 3 453 111 47 TYR CD1 C 132.785 0.090 3 454 111 47 TYR CD2 C 132.785 0.090 3 455 111 47 TYR CE1 C 118.246 0.083 3 456 111 47 TYR CE2 C 118.246 0.083 3 457 112 48 GLY N N 104.189 0.017 1 458 112 48 GLY H H 8.154 0.002 1 459 112 48 GLY CA C 45.882 0.032 1 460 112 48 GLY HA2 H 3.759 0.020 2 461 112 48 GLY HA3 H 4.022 0.020 2 462 113 49 ASN N N 116.136 0.052 1 463 113 49 ASN H H 8.082 0.004 1 464 113 49 ASN CA C 53.514 0.024 1 465 113 49 ASN HA H 4.729 0.005 1 466 113 49 ASN CB C 38.562 0.108 1 467 113 49 ASN HB2 H 2.687 0.020 2 468 113 49 ASN HB3 H 2.736 0.020 2 469 113 49 ASN ND2 N 114.406 0.087 1 470 113 49 ASN HD21 H 8.194 0.020 1 471 113 49 ASN HD22 H 5.452 0.007 1 472 114 50 ALA N N 124.537 0.060 1 473 114 50 ALA H H 8.593 0.006 1 474 114 50 ALA CA C 51.027 0.002 1 475 114 50 ALA HA H 5.460 0.002 1 476 114 50 ALA HB H 1.361 0.020 1 477 114 50 ALA CB C 22.021 0.007 1 478 115 51 GLU N N 119.343 0.028 1 479 115 51 GLU H H 8.607 0.025 1 480 115 51 GLU CA C 55.484 0.200 1 481 115 51 GLU HA H 4.753 0.002 1 482 115 51 GLU CB C 34.202 0.063 1 483 115 51 GLU HB2 H 1.998 0.017 2 484 115 51 GLU HB3 H 2.153 0.020 2 485 115 51 GLU CG C 36.124 0.114 1 486 115 51 GLU HG2 H 2.397 0.005 2 487 115 51 GLU HG3 H 2.429 0.009 2 488 116 52 VAL N N 123.001 0.017 1 489 116 52 VAL H H 8.517 0.012 1 490 116 52 VAL CA C 61.993 0.040 1 491 116 52 VAL HA H 4.913 0.002 1 492 116 52 VAL CB C 32.638 0.067 1 493 116 52 VAL HB H 1.871 0.020 1 494 116 52 VAL HG1 H 0.798 0.003 2 495 116 52 VAL HG2 H 0.900 0.020 2 496 116 52 VAL CG1 C 21.038 0.015 2 497 116 52 VAL CG2 C 21.436 0.032 2 498 117 53 THR N N 124.922 0.022 1 499 117 53 THR H H 9.182 0.007 1 500 117 53 THR CA C 58.269 0.057 1 501 117 53 THR HA H 5.183 0.003 1 502 117 53 THR CB C 73.527 0.022 1 503 117 53 THR HB H 3.801 0.013 1 504 117 53 THR HG2 H 1.045 0.003 1 505 117 53 THR CG2 C 20.048 0.013 1 506 118 54 PRO CD C 52.288 0.027 1 507 118 54 PRO CA C 63.364 0.094 1 508 118 54 PRO HA H 4.597 0.001 1 509 118 54 PRO CB C 32.255 0.068 1 510 118 54 PRO HB2 H 1.758 0.009 2 511 118 54 PRO HB3 H 2.505 0.008 2 512 118 54 PRO CG C 28.050 0.061 1 513 118 54 PRO HG2 H 1.929 0.017 2 514 118 54 PRO HG3 H 2.074 0.001 2 515 118 54 PRO HD2 H 3.782 0.011 2 516 118 54 PRO HD3 H 3.947 0.006 2 517 119 55 LEU N N 125.929 0.026 1 518 119 55 LEU H H 8.589 0.006 1 519 119 55 LEU CA C 57.786 0.029 1 520 119 55 LEU HA H 3.657 0.002 1 521 119 55 LEU CB C 42.362 0.047 1 522 119 55 LEU HB2 H 1.451 0.005 2 523 119 55 LEU HB3 H 1.547 0.004 2 524 119 55 LEU CG C 27.491 0.069 1 525 119 55 LEU HG H 1.194 0.012 1 526 119 55 LEU HD1 H 0.776 0.007 2 527 119 55 LEU HD2 H 0.640 0.004 2 528 119 55 LEU CD1 C 25.352 0.082 2 529 119 55 LEU CD2 C 23.770 0.040 2 530 120 56 LEU N N 115.298 0.011 1 531 120 56 LEU H H 7.921 0.005 1 532 120 56 LEU CA C 56.797 0.123 1 533 120 56 LEU HA H 4.224 0.002 1 534 120 56 LEU CB C 42.160 0.110 1 535 120 56 LEU HB2 H 1.635 0.003 1 536 120 56 LEU CG C 27.093 0.219 1 537 120 56 LEU HG H 1.768 0.009 1 538 120 56 LEU HD1 H 0.951 0.006 1 539 120 56 LEU HD2 H 0.951 0.006 1 540 120 56 LEU CD1 C 24.062 0.092 1 541 120 56 LEU CD2 C 24.062 0.092 1 542 120 56 LEU HB3 H 1.635 0.003 1 543 121 57 ASN N N 115.377 0.030 1 544 121 57 ASN H H 7.643 0.002 1 545 121 57 ASN CA C 52.969 0.200 1 546 121 57 ASN HA H 4.791 0.006 1 547 121 57 ASN CB C 38.465 0.081 1 548 121 57 ASN HB2 H 2.805 0.020 2 549 121 57 ASN HB3 H 3.064 0.001 2 550 121 57 ASN ND2 N 110.267 0.028 1 551 121 57 ASN HD21 H 7.361 0.001 1 552 121 57 ASN HD22 H 6.990 0.008 1 553 122 58 LEU N N 120.180 0.038 1 554 122 58 LEU H H 7.334 0.007 1 555 122 58 LEU CA C 54.656 0.054 1 556 122 58 LEU HA H 4.553 0.007 1 557 122 58 LEU CB C 42.433 0.027 1 558 122 58 LEU HB2 H 0.450 0.004 2 559 122 58 LEU HB3 H 1.550 0.011 2 560 122 58 LEU CG C 25.940 0.044 1 561 122 58 LEU HG H 1.503 0.020 1 562 122 58 LEU HD1 H -0.166 0.001 2 563 122 58 LEU HD2 H 0.453 0.003 2 564 122 58 LEU CD1 C 24.667 0.105 2 565 122 58 LEU CD2 C 23.124 0.022 2 566 123 59 LYS N N 120.859 0.010 1 567 123 59 LYS H H 8.536 0.002 1 568 123 59 LYS CA C 53.184 0.148 1 569 123 59 LYS HA H 5.187 0.004 1 570 123 59 LYS CB C 34.578 0.057 1 571 123 59 LYS HB2 H 1.658 0.012 2 572 123 59 LYS HB3 H 1.952 0.015 2 573 123 59 LYS CG C 24.734 0.027 1 574 123 59 LYS HG2 H 1.464 0.020 1 575 123 59 LYS HD2 H 1.683 0.020 1 576 123 59 LYS CE C 42.282 0.145 1 577 123 59 LYS HE2 H 2.955 0.020 1 578 123 59 LYS HD3 H 1.683 0.020 1 579 123 59 LYS HE3 H 2.955 0.020 1 580 123 59 LYS HG3 H 1.464 0.020 1 581 124 60 PRO CD C 50.770 0.056 1 582 124 60 PRO CA C 62.806 0.166 1 583 124 60 PRO HA H 4.896 0.007 1 584 124 60 PRO CB C 32.338 0.026 1 585 124 60 PRO HB2 H 1.825 0.001 2 586 124 60 PRO HB3 H 2.196 0.010 2 587 124 60 PRO CG C 27.569 0.057 1 588 124 60 PRO HG2 H 1.657 0.002 2 589 124 60 PRO HG3 H 1.949 0.009 2 590 124 60 PRO HD2 H 3.690 0.020 2 591 124 60 PRO HD3 H 3.740 0.020 2 592 125 61 VAL N N 118.631 0.071 1 593 125 61 VAL H H 8.526 0.007 1 594 125 61 VAL CA C 62.962 0.014 1 595 125 61 VAL HA H 3.901 0.001 1 596 125 61 VAL CB C 32.242 0.021 1 597 125 61 VAL HB H 2.005 0.020 1 598 125 61 VAL HG1 H 0.891 0.008 1 599 125 61 VAL HG2 H 0.891 0.008 1 600 125 61 VAL CG1 C 21.323 0.111 1 601 125 61 VAL CG2 C 21.323 0.111 1 602 126 62 GLU N N 124.366 0.008 1 603 126 62 GLU H H 8.388 0.004 1 604 126 62 GLU CA C 56.237 0.110 1 605 126 62 GLU HA H 4.313 0.007 1 606 126 62 GLU CB C 30.566 0.132 1 607 126 62 GLU HB2 H 1.890 0.011 2 608 126 62 GLU HB3 H 2.022 0.016 2 609 126 62 GLU CG C 36.273 0.004 1 610 126 62 GLU HG2 H 2.212 0.006 1 611 126 62 GLU HG3 H 2.212 0.006 1 612 127 63 GLU N N 122.935 0.047 1 613 127 63 GLU H H 8.440 0.020 1 614 127 63 GLU CA C 56.564 0.200 1 615 127 63 GLU HA H 4.289 0.020 1 616 127 63 GLU HB2 H 1.894 0.002 2 617 127 63 GLU HB3 H 2.031 0.002 2 618 127 63 GLU HG2 H 2.223 0.001 1 619 127 63 GLU HG3 H 2.223 0.001 1 620 128 64 GLY N N 116.428 0.099 1 621 128 64 GLY H H 8.057 0.020 1 622 128 64 GLY HA2 H 3.731 0.007 1 623 128 64 GLY HA3 H 3.731 0.007 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details 'Origin xeasy file /home/kostas/structures/PDBeSPFaDMA/SPF30aDMA.prot' loop_ _Experiment_label '15N-EDITED 3D NOESY F1 15N/13C FILTERED' '15N-EDITED 3D NOESY' '13C-EDITED 3D NOESY (ALIPHATICSS) F1 15N/13C FILTERED' '13C-EDITED 3D NOESY (ALIPHATICS)' '13C-EDITED 3D NOESY (AROMATICS) F1 15N/13C FILTERED' '13C-EDITED 3D NOESY (AROMATICS)' stop_ loop_ _Sample_label $sample_new_1 stop_ _Sample_conditions_label $sample_conditions_new_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name DA2 _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 1129 1 DA2 HA H 3.740 0.005 1 2 1129 1 DA2 HB3 H 1.867 0.006 1 3 1129 1 DA2 HG3 H 1.634 0.037 1 4 1129 1 DA2 HD3 H 3.178 0.020 1 5 1129 1 DA2 HQ11 H 2.620 0.020 1 6 1129 1 DA2 HQ12 H 2.620 0.020 1 7 1129 1 DA2 HQ13 H 2.620 0.020 1 8 1129 1 DA2 HQ21 H 2.620 0.020 1 9 1129 1 DA2 HQ22 H 2.620 0.020 1 10 1129 1 DA2 HQ23 H 2.620 0.020 1 11 1129 1 DA2 HB2 H 1.867 0.006 1 12 1129 1 DA2 HD2 H 3.178 0.020 1 13 1129 1 DA2 HG2 H 1.634 0.037 1 stop_ save_