data_18007 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; TBA ; _BMRB_accession_number 18007 _BMRB_flat_file_name bmr18007.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" 378 "13C chemical shifts" 212 "15N chemical shifts" 68 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' 18008 '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 NG,NG-DIMETHYL-L-ARGININE $DA2 stop_ _System_molecular_weight 7288.1367 _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 7084.873 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 64 _Mol_residue_sequence ; NTAASLQQWKVGDKCSAIWS EDGCIYPATIASIDFKRETC VVVYTGYGNREEQNLSDLLS PICE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 84 ASN 2 85 THR 3 86 ALA 4 87 ALA 5 88 SER 6 89 LEU 7 90 GLN 8 91 GLN 9 92 TRP 10 93 LYS 11 94 VAL 12 95 GLY 13 96 ASP 14 97 LYS 15 98 CYS 16 99 SER 17 100 ALA 18 101 ILE 19 102 TRP 20 103 SER 21 104 GLU 22 105 ASP 23 106 GLY 24 107 CYS 25 108 ILE 26 109 TYR 27 110 PRO 28 111 ALA 29 112 THR 30 113 ILE 31 114 ALA 32 115 SER 33 116 ILE 34 117 ASP 35 118 PHE 36 119 LYS 37 120 ARG 38 121 GLU 39 122 THR 40 123 CYS 41 124 VAL 42 125 VAL 43 126 VAL 44 127 TYR 45 128 THR 46 129 GLY 47 130 TYR 48 131 GLY 49 132 ASN 50 133 ARG 51 134 GLU 52 135 GLU 53 136 GLN 54 137 ASN 55 138 LEU 56 139 SER 57 140 ASP 58 141 LEU 59 142 LEU 60 143 SER 61 144 PRO 62 145 ILE 63 146 CYS 64 147 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-15 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 18005 A 100.00 64 100.00 100.00 8.11e-39 PDB 1G5V "Solution Structure Of The Tudor Domain Of The Human Smn Protein" 100.00 88 100.00 100.00 1.89e-39 PDB 1MHN "High Resolution Crystal Structure Of The Smn Tudor Domain" 92.19 59 100.00 100.00 3.23e-35 PDB 4A4E "Solution Structure Of Smn Tudor Domain In Complex With Symmetrically Dimethylated Arginine" 100.00 64 100.00 100.00 8.11e-39 PDB 4A4G "Solution Structure Of Smn Tudor Domain In Complex With Asymmetrically Dimethylated Arginine" 100.00 64 100.00 100.00 8.11e-39 PDB 4NL6 "Structure Of The Full-length Form Of The Protein Smn Found In Healthy Patients" 100.00 294 100.00 100.00 1.06e-37 PDB 4NL7 "Structure Of The Truncated Form Of The Protein Smn Found In Sma Patients" 100.00 272 100.00 100.00 6.49e-38 PDB 4QQ6 "Crystal Structure Of Tudor Domain Of Smn1 In Complex With A Small Organic Molecule" 100.00 67 100.00 100.00 7.60e-39 DBJ BAF82358 "unnamed protein product [Homo sapiens]" 100.00 282 100.00 100.00 6.60e-38 DBJ BAJ21116 "survival of motor neuron 1, telomeric [synthetic construct]" 100.00 294 100.00 100.00 1.06e-37 EMBL CAH89989 "hypothetical protein [Pongo abelii]" 100.00 294 100.00 100.00 1.03e-37 GB AAA64505 "putative open reading frame; duplicate of the functional spinal muscular atrophy gene, cDNA clone BCD514, GenBank Accession Num" 100.00 293 100.00 100.00 1.12e-37 GB AAA66242 "survival motor neuron [Homo sapiens]" 100.00 294 100.00 100.00 1.06e-37 GB AAC50473 "survival motor neuron [Homo sapiens]" 100.00 294 100.00 100.00 1.06e-37 GB AAC52048 "survival motor neuron protein SMN [Homo sapiens]" 100.00 294 100.00 100.00 1.06e-37 GB AAC62262 "survival of motor neuron 1 product [Homo sapiens]" 100.00 294 100.00 100.00 1.06e-37 PRF 2208336A "SMN gene" 100.00 294 98.44 98.44 2.82e-35 REF NP_000335 "survival motor neuron protein isoform d [Homo sapiens]" 100.00 294 100.00 100.00 1.06e-37 REF NP_001124942 "survival motor neuron protein [Pongo abelii]" 100.00 294 100.00 100.00 1.03e-37 REF NP_001284644 "survival motor neuron protein isoform a [Homo sapiens]" 100.00 282 100.00 100.00 6.60e-38 REF NP_059107 "survival motor neuron protein isoform d [Homo sapiens]" 100.00 294 100.00 100.00 1.06e-37 REF NP_075012 "survival motor neuron protein isoform b [Homo sapiens]" 100.00 262 100.00 100.00 8.74e-38 SP Q16637 "RecName: Full=Survival motor neuron protein; AltName: Full=Component of gems 1; AltName: Full=Gemin-1" 100.00 294 100.00 100.00 1.06e-37 SP Q5RE18 "RecName: Full=Survival motor neuron protein" 100.00 294 100.00 100.00 1.03e-37 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 Thu Oct 20 13:25:14 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 SMN 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/PDBeSMNaDMA/SMNaDMA.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 84 1 ASN CA C 53.256 0.200 1 2 84 1 ASN HA H 4.744 0.020 1 3 84 1 ASN CB C 38.838 0.058 1 4 84 1 ASN HB2 H 2.766 0.020 2 5 84 1 ASN HB3 H 2.843 0.020 2 6 84 1 ASN ND2 N 112.728 0.092 1 7 84 1 ASN HD21 H 7.596 0.005 1 8 84 1 ASN HD22 H 6.905 0.011 1 9 85 2 THR N N 114.640 0.200 1 10 85 2 THR H H 8.142 0.020 1 11 85 2 THR CA C 61.971 0.015 1 12 85 2 THR HA H 4.280 0.001 1 13 85 2 THR CB C 69.807 0.076 1 14 85 2 THR HB H 4.265 0.020 1 15 85 2 THR HG2 H 1.185 0.003 1 16 85 2 THR CG2 C 21.743 0.200 1 17 86 3 ALA N N 126.094 0.050 1 18 86 3 ALA H H 8.311 0.024 1 19 86 3 ALA HB H 1.359 0.020 1 20 86 3 ALA CB C 19.256 0.200 1 21 87 4 ALA N N 122.835 0.057 1 22 87 4 ALA H H 8.175 0.001 1 23 87 4 ALA CA C 52.895 0.007 1 24 87 4 ALA HA H 4.267 0.020 1 25 87 4 ALA HB H 1.377 0.001 1 26 87 4 ALA CB C 19.198 0.055 1 27 88 5 SER N N 114.452 0.011 1 28 88 5 SER H H 8.149 0.010 1 29 88 5 SER CA C 58.628 0.054 1 30 88 5 SER HA H 4.365 0.020 1 31 88 5 SER CB C 63.742 0.051 1 32 88 5 SER HB2 H 3.844 0.020 1 33 88 5 SER HB3 H 3.844 0.020 1 34 89 6 LEU N N 123.595 0.014 1 35 89 6 LEU H H 8.151 0.020 1 36 89 6 LEU CA C 55.701 0.064 1 37 89 6 LEU HA H 4.282 0.016 1 38 89 6 LEU CB C 42.305 0.024 1 39 89 6 LEU HB2 H 1.551 0.020 2 40 89 6 LEU HB3 H 1.630 0.020 2 41 89 6 LEU CG C 26.991 0.011 1 42 89 6 LEU HG H 1.636 0.020 1 43 89 6 LEU HD1 H 0.898 0.005 2 44 89 6 LEU HD2 H 0.856 0.005 2 45 89 6 LEU CD1 C 24.968 0.200 2 46 89 6 LEU CD2 C 23.616 0.029 2 47 90 7 GLN N N 119.296 0.007 1 48 90 7 GLN H H 7.971 0.003 1 49 90 7 GLN CA C 55.560 0.047 1 50 90 7 GLN HA H 4.120 0.001 1 51 90 7 GLN CB C 29.048 0.018 1 52 90 7 GLN HB2 H 1.692 0.004 1 53 90 7 GLN CG C 33.372 0.122 1 54 90 7 GLN HG2 H 1.950 0.011 1 55 90 7 GLN NE2 N 111.780 0.031 1 56 90 7 GLN HE21 H 7.114 0.020 1 57 90 7 GLN HE22 H 6.620 0.001 1 58 90 7 GLN HB3 H 1.692 0.004 1 59 90 7 GLN HG3 H 1.950 0.011 1 60 91 8 GLN N N 121.566 0.011 1 61 91 8 GLN H H 8.102 0.010 1 62 91 8 GLN CA C 55.483 0.059 1 63 91 8 GLN HA H 4.230 0.001 1 64 91 8 GLN CB C 29.137 0.026 1 65 91 8 GLN HB2 H 1.791 0.020 2 66 91 8 GLN HB3 H 1.875 0.020 2 67 91 8 GLN CG C 33.529 0.087 1 68 91 8 GLN HG2 H 2.075 0.006 1 69 91 8 GLN NE2 N 112.225 0.036 1 70 91 8 GLN HE21 H 7.287 0.001 1 71 91 8 GLN HE22 H 6.731 0.020 1 72 91 8 GLN HG3 H 2.075 0.006 1 73 92 9 TRP N N 122.534 0.019 1 74 92 9 TRP H H 7.727 0.008 1 75 92 9 TRP CA C 56.961 0.200 1 76 92 9 TRP HA H 4.787 0.001 1 77 92 9 TRP CB C 32.272 0.095 1 78 92 9 TRP HB2 H 2.809 0.020 2 79 92 9 TRP HB3 H 3.021 0.005 2 80 92 9 TRP CD1 C 127.588 0.006 1 81 92 9 TRP CE3 C 121.783 0.200 1 82 92 9 TRP NE1 N 128.350 0.024 1 83 92 9 TRP HD1 H 7.207 0.019 1 84 92 9 TRP HE3 H 7.922 0.020 1 85 92 9 TRP CZ3 C 121.305 0.112 1 86 92 9 TRP CZ2 C 114.525 0.200 1 87 92 9 TRP HE1 H 10.083 0.015 1 88 92 9 TRP HZ3 H 7.270 0.007 1 89 92 9 TRP CH2 C 124.346 0.201 1 90 92 9 TRP HZ2 H 7.038 0.020 1 91 92 9 TRP HH2 H 7.046 0.010 1 92 93 10 LYS N N 120.137 0.009 1 93 93 10 LYS H H 8.932 0.008 1 94 93 10 LYS CA C 54.418 0.105 1 95 93 10 LYS HA H 4.679 0.003 1 96 93 10 LYS CB C 35.731 0.070 1 97 93 10 LYS HB2 H 1.750 0.020 2 98 93 10 LYS HB3 H 1.815 0.014 2 99 93 10 LYS CG C 23.572 0.069 1 100 93 10 LYS HG2 H 1.354 0.011 2 101 93 10 LYS HG3 H 1.603 0.010 2 102 93 10 LYS CD C 28.983 0.030 1 103 93 10 LYS HD2 H 1.709 0.013 1 104 93 10 LYS CE C 41.817 0.072 1 105 93 10 LYS HE2 H 3.058 0.015 1 106 93 10 LYS HD3 H 1.709 0.013 1 107 93 10 LYS HE3 H 3.058 0.015 1 108 94 11 VAL N N 120.733 0.006 1 109 94 11 VAL H H 8.472 0.002 1 110 94 11 VAL CA C 66.177 0.075 1 111 94 11 VAL HA H 3.157 0.006 1 112 94 11 VAL CB C 31.303 0.050 1 113 94 11 VAL HB H 1.892 0.010 1 114 94 11 VAL HG1 H 0.869 0.001 2 115 94 11 VAL HG2 H 0.970 0.001 2 116 94 11 VAL CG1 C 21.496 0.015 2 117 94 11 VAL CG2 C 23.556 0.021 2 118 95 12 GLY N N 116.611 0.001 1 119 95 12 GLY H H 8.963 0.004 1 120 95 12 GLY CA C 44.501 0.024 1 121 95 12 GLY HA2 H 3.559 0.004 2 122 95 12 GLY HA3 H 4.447 0.021 2 123 96 13 ASP N N 121.084 0.160 1 124 96 13 ASP H H 8.073 0.005 1 125 96 13 ASP CA C 55.636 0.095 1 126 96 13 ASP HA H 4.658 0.002 1 127 96 13 ASP CB C 41.636 0.086 1 128 96 13 ASP HB2 H 2.937 0.005 2 129 96 13 ASP HB3 H 3.230 0.020 2 130 97 14 LYS N N 119.172 0.028 1 131 97 14 LYS H H 8.364 0.012 1 132 97 14 LYS CA C 55.968 0.200 1 133 97 14 LYS HA H 4.862 0.006 1 134 97 14 LYS CB C 33.212 0.027 1 135 97 14 LYS HB2 H 1.796 0.001 2 136 97 14 LYS HB3 H 2.143 0.020 2 137 97 14 LYS CG C 25.592 0.105 1 138 97 14 LYS HG2 H 1.540 0.020 2 139 97 14 LYS HG3 H 1.737 0.020 2 140 97 14 LYS CD C 29.249 0.038 1 141 97 14 LYS HD2 H 1.743 0.020 1 142 97 14 LYS CE C 42.166 0.025 1 143 97 14 LYS HE2 H 3.025 0.006 1 144 97 14 LYS HD3 H 1.743 0.020 1 145 97 14 LYS HE3 H 3.025 0.006 1 146 98 15 CYS N N 115.542 0.014 1 147 98 15 CYS H H 8.918 0.008 1 148 98 15 CYS CA C 55.820 0.046 1 149 98 15 CYS HA H 5.018 0.020 1 150 98 15 CYS CB C 32.308 0.023 1 151 98 15 CYS HB2 H 2.774 0.020 1 152 98 15 CYS HG H 0.657 0.015 1 153 98 15 CYS HB3 H 2.774 0.020 1 154 99 16 SER N N 116.284 0.035 1 155 99 16 SER H H 8.544 0.003 1 156 99 16 SER CA C 58.757 0.012 1 157 99 16 SER HA H 5.147 0.003 1 158 99 16 SER CB C 65.029 0.016 1 159 99 16 SER HB2 H 3.510 0.003 2 160 99 16 SER HB3 H 3.638 0.020 2 161 100 17 ALA N N 124.528 0.064 1 162 100 17 ALA H H 9.006 0.001 1 163 100 17 ALA CA C 50.441 0.118 1 164 100 17 ALA HA H 4.885 0.020 1 165 100 17 ALA HB H 1.116 0.020 1 166 100 17 ALA CB C 22.190 0.004 1 167 101 18 ILE N N 121.585 0.030 1 168 101 18 ILE H H 8.976 0.013 1 169 101 18 ILE CA C 60.575 0.141 1 170 101 18 ILE HA H 4.379 0.007 1 171 101 18 ILE CB C 38.287 0.109 1 172 101 18 ILE HB H 1.790 0.003 1 173 101 18 ILE HG2 H 0.619 0.011 1 174 101 18 ILE CG2 C 17.354 0.060 1 175 101 18 ILE CG1 C 28.933 0.050 1 176 101 18 ILE HG12 H 0.859 0.009 2 177 101 18 ILE HG13 H 1.517 0.026 2 178 101 18 ILE HD1 H 0.843 0.001 1 179 101 18 ILE CD1 C 13.715 0.087 1 180 102 19 TRP N N 132.430 0.054 1 181 102 19 TRP H H 9.111 0.006 1 182 102 19 TRP CA C 54.940 0.091 1 183 102 19 TRP HA H 5.351 0.004 1 184 102 19 TRP CB C 29.721 0.029 1 185 102 19 TRP HB2 H 2.572 0.001 2 186 102 19 TRP HB3 H 3.833 0.006 2 187 102 19 TRP CD1 C 126.441 0.160 1 188 102 19 TRP CE3 C 121.759 0.139 1 189 102 19 TRP NE1 N 128.197 0.062 1 190 102 19 TRP HD1 H 7.529 0.020 1 191 102 19 TRP HE3 H 7.604 0.006 1 192 102 19 TRP CZ3 C 121.736 0.192 1 193 102 19 TRP CZ2 C 114.316 0.109 1 194 102 19 TRP HE1 H 9.998 0.020 1 195 102 19 TRP HZ3 H 6.690 0.009 1 196 102 19 TRP CH2 C 124.998 0.154 1 197 102 19 TRP HZ2 H 7.044 0.004 1 198 102 19 TRP HH2 H 6.804 0.011 1 199 103 20 SER N N 126.603 0.038 1 200 103 20 SER H H 9.219 0.003 1 201 103 20 SER CA C 61.547 0.195 1 202 103 20 SER HA H 3.851 0.020 1 203 103 20 SER CB C 62.120 0.025 1 204 103 20 SER HB2 H 3.647 0.001 2 205 103 20 SER HB3 H 3.945 0.020 2 206 104 21 GLU N N 116.743 0.014 1 207 104 21 GLU H H 5.025 0.004 1 208 104 21 GLU CA C 58.240 0.005 1 209 104 21 GLU HA H 3.553 0.003 1 210 104 21 GLU CB C 27.891 0.057 1 211 104 21 GLU HB2 H -0.223 0.005 2 212 104 21 GLU HB3 H 0.403 0.009 2 213 104 21 GLU CG C 36.159 0.049 1 214 104 21 GLU HG2 H 1.519 0.016 1 215 104 21 GLU HG3 H 1.519 0.016 1 216 105 22 ASP N N 112.833 0.005 1 217 105 22 ASP H H 6.536 0.012 1 218 105 22 ASP CA C 52.684 0.094 1 219 105 22 ASP HA H 4.692 0.008 1 220 105 22 ASP CB C 42.396 0.120 1 221 105 22 ASP HB2 H 2.329 0.010 2 222 105 22 ASP HB3 H 3.106 0.007 2 223 106 23 GLY N N 110.323 0.003 1 224 106 23 GLY H H 8.708 0.020 1 225 106 23 GLY CA C 46.617 0.030 1 226 106 23 GLY HA2 H 3.596 0.020 2 227 106 23 GLY HA3 H 3.986 0.020 2 228 107 24 CYS N N 120.364 0.022 1 229 107 24 CYS H H 8.816 0.005 1 230 107 24 CYS CA C 58.823 0.131 1 231 107 24 CYS HA H 4.579 0.020 1 232 107 24 CYS CB C 28.731 0.025 1 233 107 24 CYS HB2 H 2.610 0.004 2 234 107 24 CYS HB3 H 3.244 0.020 2 235 108 25 ILE N N 120.310 0.005 1 236 108 25 ILE H H 7.872 0.010 1 237 108 25 ILE CA C 61.417 0.228 1 238 108 25 ILE HA H 4.388 0.003 1 239 108 25 ILE CB C 39.352 0.062 1 240 108 25 ILE HB H 1.441 0.011 1 241 108 25 ILE HG2 H 0.736 0.005 1 242 108 25 ILE CG2 C 19.206 0.032 1 243 108 25 ILE CG1 C 29.127 0.090 1 244 108 25 ILE HG12 H 0.757 0.021 2 245 108 25 ILE HG13 H 1.546 0.012 2 246 108 25 ILE HD1 H 0.794 0.003 1 247 108 25 ILE CD1 C 14.015 0.056 1 248 109 26 TYR N N 125.409 0.006 1 249 109 26 TYR H H 9.257 0.001 1 250 109 26 TYR CA C 56.239 0.100 1 251 109 26 TYR HA H 5.071 0.008 1 252 109 26 TYR CB C 42.320 0.067 1 253 109 26 TYR HB2 H 2.671 0.005 2 254 109 26 TYR HB3 H 3.498 0.003 2 255 109 26 TYR HD1 H 7.162 0.004 3 256 109 26 TYR HD2 H 7.162 0.004 3 257 109 26 TYR HE1 H 7.328 0.009 3 258 109 26 TYR HE2 H 7.328 0.009 3 259 109 26 TYR CD1 C 134.002 0.078 3 260 109 26 TYR CD2 C 134.002 0.078 3 261 109 26 TYR CE1 C 118.682 0.143 3 262 109 26 TYR CE2 C 118.682 0.143 3 263 110 27 PRO CD C 51.151 0.103 1 264 110 27 PRO CA C 63.027 0.062 1 265 110 27 PRO HA H 4.923 0.013 1 266 110 27 PRO CB C 32.957 0.084 1 267 110 27 PRO HB2 H 2.112 0.020 2 268 110 27 PRO HB3 H 2.579 0.004 2 269 110 27 PRO CG C 27.698 0.047 1 270 110 27 PRO HG2 H 2.191 0.001 2 271 110 27 PRO HG3 H 2.339 0.010 2 272 110 27 PRO HD2 H 3.993 0.004 2 273 110 27 PRO HD3 H 4.201 0.008 2 274 111 28 ALA N N 124.847 0.041 1 275 111 28 ALA H H 8.893 0.013 1 276 111 28 ALA CA C 51.433 0.016 1 277 111 28 ALA HA H 5.142 0.020 1 278 111 28 ALA HB H 0.830 0.020 1 279 111 28 ALA CB C 23.157 0.019 1 280 112 29 THR N N 110.450 0.009 1 281 112 29 THR H H 7.985 0.002 1 282 112 29 THR CA C 60.296 0.022 1 283 112 29 THR HA H 5.181 0.001 1 284 112 29 THR CB C 72.103 0.008 1 285 112 29 THR HB H 3.643 0.001 1 286 112 29 THR HG2 H 1.061 0.020 1 287 112 29 THR CG2 C 22.032 0.113 1 288 113 30 ILE N N 121.898 0.027 1 289 113 30 ILE H H 8.233 0.003 1 290 113 30 ILE CA C 63.341 0.026 1 291 113 30 ILE HA H 3.907 0.004 1 292 113 30 ILE CB C 38.340 0.019 1 293 113 30 ILE HB H 1.880 0.004 1 294 113 30 ILE HG2 H 0.590 0.015 1 295 113 30 ILE CG2 C 19.012 0.018 1 296 113 30 ILE CG1 C 28.185 0.077 1 297 113 30 ILE HG12 H 0.498 0.005 2 298 113 30 ILE HG13 H 1.573 0.005 2 299 113 30 ILE HD1 H 0.548 0.002 1 300 113 30 ILE CD1 C 14.939 0.031 1 301 114 31 ALA N N 133.957 0.009 1 302 114 31 ALA H H 9.530 0.006 1 303 114 31 ALA CA C 53.300 0.043 1 304 114 31 ALA HA H 4.419 0.020 1 305 114 31 ALA HB H 1.228 0.020 1 306 114 31 ALA CB C 20.211 0.007 1 307 115 32 SER N N 109.788 0.005 1 308 115 32 SER H H 7.575 0.005 1 309 115 32 SER CA C 57.776 0.047 1 310 115 32 SER HA H 4.378 0.020 1 311 115 32 SER CB C 63.663 0.008 1 312 115 32 SER HB2 H 3.735 0.020 1 313 115 32 SER HB3 H 3.735 0.020 1 314 116 33 ILE N N 120.486 0.031 1 315 116 33 ILE H H 8.389 0.009 1 316 116 33 ILE CA C 61.722 0.069 1 317 116 33 ILE HA H 4.132 0.011 1 318 116 33 ILE CB C 42.962 0.031 1 319 116 33 ILE HB H 0.992 0.017 1 320 116 33 ILE HG2 H 0.026 0.004 1 321 116 33 ILE CG2 C 16.154 0.019 1 322 116 33 ILE CG1 C 29.299 0.153 1 323 116 33 ILE HG12 H 0.456 0.010 2 324 116 33 ILE HG13 H 1.192 0.009 2 325 116 33 ILE HD1 H 0.649 0.012 1 326 116 33 ILE CD1 C 14.285 0.020 1 327 117 34 ASP N N 127.014 0.006 1 328 117 34 ASP H H 8.622 0.021 1 329 117 34 ASP HA H 4.752 0.001 1 330 117 34 ASP CB C 40.989 0.015 1 331 117 34 ASP HB2 H 2.171 0.020 2 332 117 34 ASP HB3 H 3.137 0.020 2 333 118 35 PHE N N 122.842 0.011 1 334 118 35 PHE H H 8.634 0.001 1 335 118 35 PHE CA C 61.864 0.042 1 336 118 35 PHE HA H 4.093 0.004 1 337 118 35 PHE CB C 39.033 0.018 1 338 118 35 PHE HB2 H 2.931 0.001 2 339 118 35 PHE HB3 H 3.273 0.003 2 340 118 35 PHE HD1 H 7.358 0.001 3 341 118 35 PHE HD2 H 7.358 0.001 3 342 118 35 PHE HE1 H 7.440 0.003 3 343 118 35 PHE HE2 H 7.440 0.003 3 344 118 35 PHE CD1 C 131.945 0.111 3 345 118 35 PHE CD2 C 131.945 0.111 3 346 118 35 PHE CE1 C 131.709 0.196 3 347 118 35 PHE CE2 C 131.709 0.196 3 348 118 35 PHE CZ C 130.682 0.200 1 349 118 35 PHE HZ H 7.442 0.020 1 350 119 36 LYS N N 119.205 0.018 1 351 119 36 LYS H H 8.256 0.011 1 352 119 36 LYS CA C 58.772 0.080 1 353 119 36 LYS HA H 4.236 0.011 1 354 119 36 LYS CB C 32.130 0.104 1 355 119 36 LYS HB2 H 1.970 0.007 1 356 119 36 LYS CG C 25.111 0.108 1 357 119 36 LYS HG2 H 1.432 0.014 2 358 119 36 LYS HG3 H 1.517 0.023 2 359 119 36 LYS CD C 28.894 0.112 1 360 119 36 LYS HD2 H 1.659 0.020 2 361 119 36 LYS HD3 H 1.706 0.020 2 362 119 36 LYS HB3 H 1.970 0.007 1 363 120 37 ARG N N 116.699 0.012 1 364 120 37 ARG H H 7.549 0.014 1 365 120 37 ARG CA C 56.454 0.052 1 366 120 37 ARG HA H 4.197 0.011 1 367 120 37 ARG CB C 31.175 0.023 1 368 120 37 ARG HB2 H 1.418 0.020 2 369 120 37 ARG HB3 H 1.901 0.008 2 370 120 37 ARG CG C 28.758 0.171 1 371 120 37 ARG HG2 H 1.507 0.010 2 372 120 37 ARG HG3 H 1.648 0.006 2 373 120 37 ARG CD C 43.307 0.129 1 374 120 37 ARG HD2 H 3.114 0.008 2 375 120 37 ARG HD3 H 3.172 0.005 2 376 121 38 GLU N N 115.175 0.048 1 377 121 38 GLU H H 8.089 0.005 1 378 121 38 GLU CA C 57.765 0.033 1 379 121 38 GLU HA H 3.701 0.003 1 380 121 38 GLU CB C 26.598 0.035 1 381 121 38 GLU HB2 H 2.168 0.005 2 382 121 38 GLU HB3 H 2.426 0.009 2 383 121 38 GLU CG C 37.094 0.041 1 384 121 38 GLU HG2 H 2.167 0.016 1 385 121 38 GLU HG3 H 2.167 0.016 1 386 122 39 THR N N 109.735 0.012 1 387 122 39 THR H H 7.919 0.020 1 388 122 39 THR CA C 59.369 0.006 1 389 122 39 THR HA H 5.077 0.003 1 390 122 39 THR CB C 72.686 0.100 1 391 122 39 THR HB H 4.159 0.001 1 392 122 39 THR HG2 H 1.069 0.009 1 393 122 39 THR CG2 C 21.363 0.050 1 394 123 40 CYS N N 114.270 0.024 1 395 123 40 CYS H H 9.372 0.002 1 396 123 40 CYS CA C 55.202 0.014 1 397 123 40 CYS HA H 5.135 0.002 1 398 123 40 CYS CB C 32.487 0.012 1 399 123 40 CYS HB2 H 2.630 0.001 2 400 123 40 CYS HB3 H 3.088 0.002 2 401 123 40 CYS HG H 0.880 0.007 1 402 124 41 VAL N N 118.960 0.043 1 403 124 41 VAL H H 8.011 0.009 1 404 124 41 VAL CA C 61.843 0.075 1 405 124 41 VAL HA H 4.535 0.009 1 406 124 41 VAL CB C 33.174 0.177 1 407 124 41 VAL HB H 1.877 0.009 1 408 124 41 VAL HG1 H 0.688 0.012 2 409 124 41 VAL HG2 H 0.746 0.004 2 410 124 41 VAL CG1 C 21.441 0.078 2 411 124 41 VAL CG2 C 21.614 0.018 2 412 125 42 VAL N N 119.332 0.131 1 413 125 42 VAL H H 8.655 0.008 1 414 125 42 VAL CA C 57.809 0.079 1 415 125 42 VAL HA H 5.019 0.020 1 416 125 42 VAL CB C 33.812 0.304 1 417 125 42 VAL HB H 1.383 0.020 1 418 125 42 VAL HG1 H 0.443 0.002 2 419 125 42 VAL HG2 H 0.256 0.002 2 420 125 42 VAL CG1 C 22.903 0.035 2 421 125 42 VAL CG2 C 17.548 0.038 2 422 126 43 VAL N N 118.603 0.004 1 423 126 43 VAL H H 8.432 0.007 1 424 126 43 VAL CA C 59.523 0.149 1 425 126 43 VAL HA H 4.532 0.003 1 426 126 43 VAL CB C 33.705 0.036 1 427 126 43 VAL HB H 1.680 0.004 1 428 126 43 VAL HG1 H 0.671 0.020 2 429 126 43 VAL HG2 H 0.707 0.002 2 430 126 43 VAL CG1 C 20.341 0.200 2 431 126 43 VAL CG2 C 21.210 0.065 2 432 127 44 TYR N N 127.865 0.031 1 433 127 44 TYR H H 8.389 0.004 1 434 127 44 TYR CA C 60.321 0.034 1 435 127 44 TYR HA H 4.441 0.004 1 436 127 44 TYR CB C 38.012 0.052 1 437 127 44 TYR HB2 H 2.622 0.020 2 438 127 44 TYR HB3 H 2.977 0.020 2 439 127 44 TYR HD1 H 6.790 0.012 3 440 127 44 TYR HD2 H 6.790 0.012 3 441 127 44 TYR HE1 H 6.582 0.008 3 442 127 44 TYR HE2 H 6.582 0.008 3 443 127 44 TYR CD1 C 132.715 0.040 3 444 127 44 TYR CD2 C 132.715 0.040 3 445 127 44 TYR CE1 C 117.705 0.138 3 446 127 44 TYR CE2 C 117.705 0.138 3 447 127 44 TYR HH H 9.549 0.008 1 448 128 45 THR N N 125.838 0.004 1 449 128 45 THR H H 8.683 0.010 1 450 128 45 THR CA C 64.779 0.020 1 451 128 45 THR HA H 3.870 0.020 1 452 128 45 THR CB C 69.007 0.009 1 453 128 45 THR HB H 3.873 0.020 1 454 128 45 THR HG2 H 1.228 0.020 1 455 128 45 THR CG2 C 22.479 0.018 1 456 129 46 GLY CA C 45.832 0.102 1 457 129 46 GLY HA2 H 3.349 0.020 2 458 129 46 GLY HA3 H 4.009 0.020 2 459 130 47 TYR N N 118.957 0.032 1 460 130 47 TYR H H 7.439 0.005 1 461 130 47 TYR CA C 59.883 0.032 1 462 130 47 TYR HA H 4.248 0.009 1 463 130 47 TYR CB C 41.212 0.103 1 464 130 47 TYR HB2 H 2.303 0.001 2 465 130 47 TYR HB3 H 3.042 0.001 2 466 130 47 TYR HD1 H 6.793 0.020 3 467 130 47 TYR HD2 H 6.793 0.020 3 468 130 47 TYR HE1 H 6.705 0.007 3 469 130 47 TYR HE2 H 6.705 0.007 3 470 130 47 TYR CD1 C 132.723 0.163 3 471 130 47 TYR CD2 C 132.723 0.163 3 472 130 47 TYR CE1 C 118.407 0.178 3 473 130 47 TYR CE2 C 118.407 0.178 3 474 131 48 GLY N N 103.996 0.049 1 475 131 48 GLY H H 8.421 0.011 1 476 131 48 GLY CA C 45.725 0.026 1 477 131 48 GLY HA2 H 3.578 0.020 2 478 131 48 GLY HA3 H 4.117 0.020 2 479 132 49 ASN N N 115.998 0.053 1 480 132 49 ASN H H 8.117 0.002 1 481 132 49 ASN CA C 53.319 0.200 1 482 132 49 ASN HA H 4.724 0.002 1 483 132 49 ASN CB C 38.030 0.095 1 484 132 49 ASN HB2 H 2.707 0.005 2 485 132 49 ASN HB3 H 2.742 0.008 2 486 132 49 ASN ND2 N 114.300 0.100 1 487 132 49 ASN HD21 H 8.229 0.020 1 488 132 49 ASN HD22 H 4.984 0.003 1 489 133 50 ARG N N 118.258 0.023 1 490 133 50 ARG H H 8.575 0.015 1 491 133 50 ARG CA C 54.040 0.027 1 492 133 50 ARG HA H 5.792 0.010 1 493 133 50 ARG CB C 34.102 0.005 1 494 133 50 ARG HB2 H 1.575 0.004 1 495 133 50 ARG CG C 27.143 0.039 1 496 133 50 ARG HG2 H 1.485 0.002 2 497 133 50 ARG HG3 H 1.570 0.020 2 498 133 50 ARG CD C 43.793 0.116 1 499 133 50 ARG HD2 H 2.957 0.003 2 500 133 50 ARG HD3 H 3.143 0.003 2 501 133 50 ARG HB3 H 1.575 0.004 1 502 134 51 GLU N N 119.364 0.105 1 503 134 51 GLU H H 8.563 0.004 1 504 134 51 GLU CA C 55.690 0.038 1 505 134 51 GLU HA H 4.700 0.017 1 506 134 51 GLU CB C 34.509 0.012 1 507 134 51 GLU HB2 H 2.274 0.028 1 508 134 51 GLU CG C 35.752 0.075 1 509 134 51 GLU HG2 H 2.424 0.020 2 510 134 51 GLU HG3 H 2.483 0.020 2 511 134 51 GLU HB3 H 2.274 0.028 1 512 135 52 GLU N N 124.656 0.015 1 513 135 52 GLU H H 8.717 0.016 1 514 135 52 GLU CA C 55.807 0.024 1 515 135 52 GLU HA H 5.278 0.002 1 516 135 52 GLU CB C 31.160 0.022 1 517 135 52 GLU HB2 H 1.899 0.003 2 518 135 52 GLU HB3 H 1.964 0.001 2 519 135 52 GLU CG C 37.594 0.064 1 520 135 52 GLU HG2 H 2.078 0.005 2 521 135 52 GLU HG3 H 2.273 0.003 2 522 136 53 GLN N N 123.072 0.011 1 523 136 53 GLN H H 9.108 0.016 1 524 136 53 GLN CA C 53.830 0.088 1 525 136 53 GLN HA H 4.549 0.010 1 526 136 53 GLN CB C 32.012 0.205 1 527 136 53 GLN HB2 H 1.238 0.012 2 528 136 53 GLN HB3 H 2.205 0.009 2 529 136 53 GLN CG C 32.748 0.080 1 530 136 53 GLN HG2 H 1.901 0.008 2 531 136 53 GLN HG3 H 2.178 0.020 2 532 136 53 GLN NE2 N 112.050 0.046 1 533 136 53 GLN HE21 H 7.111 0.002 1 534 136 53 GLN HE22 H 6.383 0.001 1 535 137 54 ASN N N 119.618 0.023 1 536 137 54 ASN H H 9.150 0.015 1 537 137 54 ASN CA C 53.876 0.064 1 538 137 54 ASN HA H 4.839 0.006 1 539 137 54 ASN CB C 38.004 0.046 1 540 137 54 ASN HB2 H 2.609 0.011 2 541 137 54 ASN HB3 H 2.996 0.020 2 542 137 54 ASN ND2 N 114.615 0.062 1 543 137 54 ASN HD21 H 7.508 0.008 1 544 137 54 ASN HD22 H 6.974 0.011 1 545 138 55 LEU N N 125.425 0.048 1 546 138 55 LEU H H 8.412 0.003 1 547 138 55 LEU CA C 58.354 0.030 1 548 138 55 LEU HA H 3.700 0.006 1 549 138 55 LEU CB C 42.391 0.040 1 550 138 55 LEU HB2 H 1.506 0.026 2 551 138 55 LEU HB3 H 1.671 0.001 2 552 138 55 LEU CG C 27.654 0.090 1 553 138 55 LEU HG H 1.066 0.011 1 554 138 55 LEU HD1 H 0.778 0.007 2 555 138 55 LEU HD2 H 0.659 0.012 2 556 138 55 LEU CD1 C 25.539 0.032 2 557 138 55 LEU CD2 C 22.226 0.125 2 558 139 56 SER N N 110.955 0.007 1 559 139 56 SER H H 8.770 0.016 1 560 139 56 SER CA C 60.421 0.025 1 561 139 56 SER HA H 4.184 0.006 1 562 139 56 SER CB C 63.152 0.080 1 563 139 56 SER HB2 H 3.849 0.001 2 564 139 56 SER HB3 H 4.066 0.020 2 565 140 57 ASP N N 119.775 0.003 1 566 140 57 ASP H H 7.576 0.016 1 567 140 57 ASP CA C 54.751 0.117 1 568 140 57 ASP HA H 4.867 0.004 1 569 140 57 ASP CB C 41.677 0.178 1 570 140 57 ASP HB2 H 2.836 0.020 2 571 140 57 ASP HB3 H 2.985 0.020 2 572 141 58 LEU N N 120.614 0.005 1 573 141 58 LEU H H 7.085 0.019 1 574 141 58 LEU CA C 55.548 0.039 1 575 141 58 LEU HA H 4.132 0.007 1 576 141 58 LEU CB C 42.770 0.062 1 577 141 58 LEU HB2 H 0.667 0.020 2 578 141 58 LEU HB3 H 1.560 0.003 2 579 141 58 LEU CG C 26.102 0.057 1 580 141 58 LEU HG H 1.429 0.018 1 581 141 58 LEU HD1 H -0.246 0.004 2 582 141 58 LEU HD2 H 0.260 0.003 2 583 141 58 LEU CD1 C 24.449 0.044 2 584 141 58 LEU CD2 C 21.738 0.006 2 585 142 59 LEU N N 121.612 0.002 1 586 142 59 LEU H H 8.369 0.011 1 587 142 59 LEU CA C 53.355 0.063 1 588 142 59 LEU HA H 4.943 0.005 1 589 142 59 LEU CB C 44.321 0.023 1 590 142 59 LEU HB2 H 1.635 0.020 1 591 142 59 LEU CG C 27.538 0.134 1 592 142 59 LEU HG H 1.632 0.009 1 593 142 59 LEU HD1 H 0.856 0.020 2 594 142 59 LEU HD2 H 0.906 0.008 2 595 142 59 LEU CD1 C 25.769 0.020 2 596 142 59 LEU CD2 C 24.062 0.114 2 597 142 59 LEU HB3 H 1.635 0.020 1 598 143 60 SER N N 115.901 0.039 1 599 143 60 SER H H 8.491 0.020 1 600 143 60 SER CA C 58.141 0.200 1 601 143 60 SER HA H 4.765 0.008 1 602 143 60 SER CB C 62.654 0.032 1 603 143 60 SER HB2 H 3.868 0.020 2 604 143 60 SER HB3 H 3.991 0.010 2 605 144 61 PRO CD C 50.794 0.043 1 606 144 61 PRO CA C 63.230 0.021 1 607 144 61 PRO HA H 4.374 0.011 1 608 144 61 PRO CB C 32.170 0.009 1 609 144 61 PRO HB2 H 1.989 0.018 1 610 144 61 PRO CG C 27.535 0.043 1 611 144 61 PRO HG2 H 1.930 0.002 2 612 144 61 PRO HG3 H 2.030 0.020 2 613 144 61 PRO HD2 H 3.979 0.015 1 614 144 61 PRO HB3 H 1.989 0.018 1 615 144 61 PRO HD3 H 3.979 0.015 1 616 145 62 ILE N N 121.494 0.009 1 617 145 62 ILE H H 8.302 0.017 1 618 145 62 ILE CA C 61.414 0.114 1 619 145 62 ILE HA H 4.098 0.003 1 620 145 62 ILE CB C 38.695 0.047 1 621 145 62 ILE HB H 1.808 0.011 1 622 145 62 ILE HG2 H 0.882 0.020 1 623 145 62 ILE CG2 C 17.631 0.033 1 624 145 62 ILE CG1 C 27.392 0.028 1 625 145 62 ILE HG12 H 1.151 0.009 2 626 145 62 ILE HG13 H 1.474 0.017 2 627 145 62 ILE HD1 H 0.815 0.005 1 628 145 62 ILE CD1 C 13.184 0.127 1 629 146 63 CYS N N 124.184 0.097 1 630 146 63 CYS H H 8.395 0.006 1 631 146 63 CYS CA C 58.461 0.054 1 632 146 63 CYS HA H 4.514 0.006 1 633 146 63 CYS CB C 28.395 0.061 1 634 146 63 CYS HB2 H 2.860 0.020 2 635 146 63 CYS HB3 H 2.937 0.020 2 636 147 64 GLU N N 128.613 0.016 1 637 147 64 GLU H H 8.076 0.005 1 638 147 64 GLU CA C 58.169 0.028 1 639 147 64 GLU HA H 4.103 0.020 1 640 147 64 GLU CB C 31.307 0.083 1 641 147 64 GLU HB2 H 1.851 0.020 1 642 147 64 GLU CG C 36.800 0.200 1 643 147 64 GLU HG2 H 2.160 0.007 1 644 147 64 GLU HB3 H 1.851 0.020 1 645 147 64 GLU HG3 H 2.160 0.007 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details 'Origin xeasy file /home/kostas/structures/PDBeSMNaDMA/SMNaDMA.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 NG,NG-DIMETHYL-L-ARGININE _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 1148 1 DA2 HA H 3.743 0.020 1 2 1148 1 DA2 HB2 H 1.863 0.004 1 3 1148 1 DA2 HG2 H 1.634 0.029 1 4 1148 1 DA2 HD2 H 3.152 0.012 1 5 1148 1 DA2 HQ11 H 2.425 0.025 1 6 1148 1 DA2 HQ12 H 2.425 0.025 1 7 1148 1 DA2 HQ13 H 2.425 0.025 1 8 1148 1 DA2 HQ21 H 2.425 0.025 1 9 1148 1 DA2 HQ22 H 2.425 0.025 1 10 1148 1 DA2 HQ23 H 2.425 0.025 1 11 1148 1 DA2 HB3 H 1.863 0.004 1 12 1148 1 DA2 HD3 H 3.152 0.012 1 13 1148 1 DA2 HG3 H 1.634 0.029 1 stop_ save_