data_7111 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignment of multicrystalline ubiquitin using solid state MAS NMR spectroscopy ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schubert Mario . . 2 Manolikas Theofanis . . 3 Rogowski Marco . . 4 Meier Beat H. . stop_ _BMRB_accession_number 7111 _BMRB_flat_file_name bmr7111.str _Entry_type new _Submission_date 2006-05-15 _Accession_date 2006-05-15 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; chemical shift assignment of multicrystalline ubiquitin, uniformly 13C/15N labelling as well as 10% 13C/100% 15N labelling was used ; loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 290 "15N chemical shifts" 66 stop_ _Special_processing_instructions "solid state NMR data" loop_ _Related_BMRB_accession_number _Relationship 68 "liquid state NMR 1H data" 5387 "liquid state NMR 1H, 13C and 15N data (in micelles)" stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solid-state NMR spectroscopy of 10% 13C labeled ubiquitin: spectral simplification and stereospecific assignment of isopropyl groups ; _Citation_status published _Citation_type journal _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schubert Mario . . 2 Manolikas Theofanis . . 3 Rogowski Marco . . 4 Meier Beat H. . stop_ _Journal_abbreviation "J. Biomol. NMR" _Journal_volume 35 _Journal_issue 3 _Page_first 167 _Page_last 173 _Year 2006 loop_ _Keyword "solid state NMR" "MAS NMR" microcrystalline "13C dilution" stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name microcrystal _Abbreviation_common microcrystal loop_ _Mol_system_component_name _Mol_label ubiquitin $human_ubiquitin stop_ _System_molecular_weight 8564.8 _System_physical_state "solid state" _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state "not present" _Details "unknown in this crystal form, most probably monomeric" save_ ######################## # Monomeric polymers # ######################## save_human_ubiquitin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ubiquitin _Name_variant ubiquitin _Abbreviation_common ubiquitin _Mol_thiol_state "not present" ############################## # Polymer residue sequence # ############################## _Residue_count 76 _Mol_residue_sequence ; MQIFVKTLTGKTITLEVEPS DTIENVKAKIQDKEGIPPDQ QRLIFAGKQLEDGRTLSDYN IQKESTLHLVLRLRGG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLN 3 ILE 4 PHE 5 VAL 6 LYS 7 THR 8 LEU 9 THR 10 GLY 11 LYS 12 THR 13 ILE 14 THR 15 LEU 16 GLU 17 VAL 18 GLU 19 PRO 20 SER 21 ASP 22 THR 23 ILE 24 GLU 25 ASN 26 VAL 27 LYS 28 ALA 29 LYS 30 ILE 31 GLN 32 ASP 33 LYS 34 GLU 35 GLY 36 ILE 37 PRO 38 PRO 39 ASP 40 GLN 41 GLN 42 ARG 43 LEU 44 ILE 45 PHE 46 ALA 47 GLY 48 LYS 49 GLN 50 LEU 51 GLU 52 ASP 53 GLY 54 ARG 55 THR 56 LEU 57 SER 58 ASP 59 TYR 60 ASN 61 ILE 62 GLN 63 LYS 64 GLU 65 SER 66 THR 67 LEU 68 HIS 69 LEU 70 VAL 71 LEU 72 ARG 73 LEU 74 ARG 75 GLY 76 GLY stop_ _Sequence_homology_query_date 2008-06-26 _Sequence_homology_query_revised_last_date 2008-06-26 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1D3Z "Ubiquitin Nmr Structure" 100.00 76 100.00 100.00 4.75e-36 PDB 1FXT "Structure Of A Conjugating Enzyme-Ubiquitin Thiolester Complex" 100.00 76 100.00 100.00 4.75e-36 PDB 1Q5W "Ubiquitin Recognition By Npl4 Zinc-Fingers" 100.00 76 100.00 100.00 4.75e-36 PDB 1UBI "Synthetic Structural And Biological Studies Of The Ubiquitin System. Part 1" 100.00 76 100.00 100.00 4.75e-36 PDB 1UBQ "Structure Of Ubiquitin Refined At 1.8 Angstroms Resolution" 100.00 76 100.00 100.00 4.75e-36 PDB 1V80 "Solution Structures Of Ubiquitin At 30 Bar And 3 Kbar" 100.00 76 100.00 100.00 4.75e-36 PDB 1V81 "Solution Structures Of Ubiquitin At 30 Bar And 3 Kbar" 100.00 76 100.00 100.00 4.75e-36 PDB 1XQQ "Simultaneous Determination Of Protein Structure And Dynamics" 100.00 76 100.00 100.00 4.75e-36 PDB 1YX5 "Solution Structure Of S5a Uim-1UBIQUITIN COMPLEX" 100.00 98 100.00 100.00 1.33e-36 PDB 1YX6 "Solution Structure Of S5a Uim-2UBIQUITIN COMPLEX" 100.00 98 100.00 100.00 1.33e-36 PDB 2BGF "Nmr Structure Of Lys48-Linked Di-Ubiquitin Using Chemical Shift Perturbation Data Together With Rdcs And 15n- Relaxation Data" 100.00 76 100.00 100.00 4.75e-36 PDB 2DEN "Solution Structure Of The Ubiquitin-Associated Domain Of Human Bmsc-Ubp And Its Complex With Ubiquitin" 100.00 76 100.00 100.00 4.75e-36 PDB 2FUH "Solution Structure Of The Ubch5cUB NON-Covalent Complex" 100.00 76 100.00 100.00 4.75e-36 PDB 2HTH "Structural Basis For Ubiquitin Recognition By The Human Eap45ESCRT-Ii Glue Domain" 100.00 76 100.00 100.00 4.75e-36 PDB 2JF5 "Crystal Structure Of Lys63-Linked Di-Ubiquitin" 100.00 76 100.00 100.00 4.75e-36 PDB 2JY6 "Solution Structure Of The Complex Of Ubiquitin And Ubiquilin 1 Uba Domain" 100.00 76 100.00 100.00 4.75e-36 PDB 2JZZ "Solid-State Nmr Structure Of Microcrystalline Ubiquitin" 100.00 76 100.00 100.00 4.75e-36 PDB 2NR2 "The Mumo (Minimal Under-Restraining Minimal Over- Restraining) Method For The Determination Of Native States Ensembles Of Proteins" 100.00 76 100.00 100.00 4.75e-36 PDB 2O6V "Crystal Structure And Solution Nmr Studies Of Lys48-Linked Tetraubiquitin At Neutral Ph" 100.00 76 100.00 100.00 4.75e-36 PDB 2OOB "Crystal Structure Of The Uba Domain From Cbl-B Ubiquitin Ligase In Complex With Ubiquitin" 100.00 76 100.00 100.00 4.75e-36 PDB 2PE9 "Nmr Based Structure Of The Open Conformation Of Lys48- Linked Di-Ubiquitin Using Experimental Global Rotational Diffusion Tensor From Nmr Relaxation Measurements" 100.00 76 100.00 100.00 4.75e-36 PDB 2PEA "Nmr Based Structure Of The Closed Conformation Of Lys48- Linked Di-Ubiquitin Using Experimental Global Rotational Diffusion Tensor From Nmr Relaxation Measurements" 100.00 76 100.00 100.00 4.75e-36 PDB 2QHO "Crystal Structure Of The Uba Domain From Edd Ubiquitin Ligase In Complex With Ubiquitin" 100.00 76 100.00 100.00 4.75e-36 PDB 2Z59 "Complex Structures Of Mouse Rpn13 (22-130aa) And Ubiquitin" 100.00 76 100.00 100.00 4.75e-36 PDB 2ZCC "Ubiquitin Crystallized Under High Pressure" 100.00 76 100.00 100.00 4.75e-36 DBJ BAA03983 "polyubiquitin [Rattus norvegicus]" 100.00 305 100.00 100.00 4.67e-36 DBJ BAA09860 "polyubiquitin [Homo sapiens]" 100.00 611 98.68 98.68 3.38e-35 DBJ BAA11842 "ubiquitin [Cavia porcellus]" 100.00 311 100.00 100.00 4.48e-36 DBJ BAA11843 "ubiquitin extention protein [Cavia porcellus]" 100.00 156 100.00 100.00 8.96e-37 DBJ BAA23632 "polyubiquitin UbC [Homo sapiens]" 100.00 685 100.00 100.00 4.56e-36 EMBL CAA30815 "unnamed protein product [Cricetulus sp.]" 93.42 223 100.00 100.00 7.10e-33 EMBL CAA35999 "ubiquitin [Mus musculus]" 100.00 305 100.00 100.00 4.67e-36 EMBL CAA37227 "unnamed protein product [Drosophila melanogaster]" 100.00 128 100.00 100.00 1.26e-36 EMBL CAA37599 "unnamed protein product [Manduca sexta]" 100.00 155 100.00 100.00 1.20e-36 EMBL CAA40312 "ubiquitin-52 amino acid fusion protein [Homo sapiens]" 100.00 128 100.00 100.00 1.13e-36 GenBank AAA28997 ubiquitin 100.00 231 100.00 100.00 4.37e-36 GenBank AAA28998 "ubiquitin-hybrid protein precursor" 100.00 156 100.00 100.00 1.44e-36 GenBank AAA28999 ubiquitin 100.00 76 100.00 100.00 4.75e-36 GenBank AAA29001 ubiquitin 100.00 76 100.00 100.00 4.75e-36 GenBank AAA29007 ubiquitin 100.00 76 100.00 100.00 4.75e-36 PIR I50437 "polyubiquitin 4 - chicken" 100.00 305 100.00 100.00 4.67e-36 PIR I65237 "ubiquitin / ribosomal protein L40, cytosolic [validated] - rat" 100.00 128 100.00 100.00 1.13e-36 PIR S21083 "polyubiquitin 5 - Chinese hamster" 100.00 381 100.00 100.00 4.67e-36 PIR UQHUR7 "ubiquitin / ribosomal protein S27a, cytosolic [validated] - human" 100.00 156 100.00 100.00 8.96e-37 PRF 1212243A "ubiquitin S1" 100.00 76 100.00 100.00 4.75e-36 PRF 1212243C "ubiquitin S3" 100.00 76 100.00 100.00 4.75e-36 PRF 1212243J "ubiquitin S7(2)" 100.00 76 100.00 100.00 4.75e-36 REF NP_001005123 "ubiquitin A-52 residue ribosomal protein fusion product 1 [Xenopus tropicalis]" 100.00 128 100.00 100.00 1.13e-36 REF NP_001006688 "ubiquitin C [Xenopus tropicalis]" 100.00 609 100.00 100.00 4.63e-36 REF NP_001009202 "polyubiquitin [Ovis aries]" 100.00 305 98.68 100.00 7.27e-36 REF NP_001009286 "ubiqitin RPL40 fusion protein [Ovis aries]" 100.00 128 100.00 100.00 1.13e-36 REF NP_001013290 "ubiquitin C [Danio rerio]" 100.00 610 100.00 100.00 4.67e-36 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $human_ubiquitin 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 $human_ubiquitin "recombinant technology" ? ? ? ? ? stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solid _Details ; 13C/15N uniformly labelled microcrystalline ubiquitine ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $human_ubiquitin ? mM "[U-13C; U-15N]" stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solid _Details ; 10% 13C/100% 15N labelled microcrystalline ubiquitine ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $human_ubiquitin ? mM "[U-10% 13C; U-100% 15N]" stop_ save_ ############################ # Computer software used # ############################ save_Sparky _Saveframe_category software _Name Sparky _Version 3.111 _Details ? save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details ; Wide bore, 2.5 mm triple resonance T3 MAS probe of Chemagnetics/Varian. ; save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Saveframe_category NMR_applied_experiment _Experiment_name ; NCA NCO 13C-13C PDSD 3D NCOCX ; save_ save_NCA _Saveframe_category NMR_applied_experiment _Experiment_name NCA _Sample_label $sample_1 save_ save_NCO _Saveframe_category NMR_applied_experiment _Experiment_name NCO _Sample_label $sample_1 save_ save_13C-13C_PDSD _Saveframe_category NMR_applied_experiment _Experiment_name "13C-13C PDSD" _Sample_label $sample_1 save_ save_3D_NCOCX _Saveframe_category NMR_applied_experiment _Experiment_name "3D NCOCX" _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details ; crystallized with 20mM citrate buffer pH 4, 60% 2-methyl-2,4-pentanediol (MPD). Igumenova et al., J. Am. Chem. Soc. 126, 6720 (2004) ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4 1 pH temperature 268 5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference _Details ; The spectra were referenced externally to TMS using the 13C adamantane methlene peak at 38.56. The referencing was then readjusted to DSS assuming a 2.0 ppm chemical shift difference between TMS and DSS. Igumenova et al. J. Am. Chem. Soc. 126, 6720 (2004). ; 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 adamantane C 13 "methylene carbons" ppm 40.48 external direct ? ? ? 1.0 DSS N 15 "methyl carbons" ppm 0.0 external indirect ? ? ? 0.402979946 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts loop_ _Experiment_label $NCA $NCO $13C-13C_PDSD stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name ubiquitin loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET C C 170.6 0.1 1 2 1 1 MET CA C 54.4 0.1 1 3 2 2 GLN C C 176.2 0.1 1 4 2 2 GLN CA C 54.9 0.1 1 5 2 2 GLN CB C 30.8 0.1 1 6 2 2 GLN N N 125.4 0.1 1 7 3 3 ILE C C 171.7 0.1 1 8 3 3 ILE CA C 59.5 0.1 1 9 3 3 ILE CB C 42.4 0.1 1 10 3 3 ILE CG1 C 25.4 0.1 1 11 3 3 ILE CG2 C 18.1 0.1 1 12 3 3 ILE CD1 C 14.3 0.1 1 13 3 3 ILE N N 116.4 0.1 1 14 4 4 PHE C C 175.3 0.1 1 15 4 4 PHE CA C 54.6 0.1 1 16 4 4 PHE CB C 41.2 0.1 1 17 4 4 PHE CG C 140.0 0.1 1 18 4 4 PHE CD1 C 132.3 0.3 1 19 4 4 PHE CE1 C 131.2 0.3 1 20 4 4 PHE CZ C 129.4 0.2 1 21 4 4 PHE N N 118.9 0.1 1 22 5 5 VAL C C 174.4 0.1 1 23 5 5 VAL CA C 60.7 0.1 1 24 5 5 VAL CB C 35.1 0.1 1 25 5 5 VAL CG1 C 23.1 0.1 1 26 5 5 VAL CG2 C 20.9 0.1 1 27 5 5 VAL N N 120.9 0.1 1 28 6 6 LYS C C 177.5 0.1 1 29 6 6 LYS CA C 54.3 0.1 1 30 6 6 LYS CB C 35.5 0.1 1 31 6 6 LYS CG C 22.7 0.1 1 32 6 6 LYS N N 128.7 0.2 1 33 7 7 THR CA C 60.5 0.1 1 34 7 7 THR CB C 70.4 0.2 1 35 7 7 THR CG2 C 21.7 0.2 1 36 7 7 THR N N 118.5 0.1 1 37 12 12 THR C C 174.1 0.1 1 38 12 12 THR CA C 62.2 0.2 1 39 12 12 THR CB C 69.4 0.2 1 40 12 12 THR CG2 C 22.5 0.3 1 41 13 13 ILE C C 175.5 0.1 1 42 13 13 ILE CA C 60.2 0.2 1 43 13 13 ILE CB C 41.2 0.1 1 44 13 13 ILE CG1 C 27.3 0.1 1 45 13 13 ILE CG2 C 17.6 0.1 1 46 13 13 ILE CD1 C 14.8 0.1 1 47 13 13 ILE N N 128.3 0.1 1 48 14 14 THR C C 173.6 0.1 1 49 14 14 THR CA C 62.2 0.1 1 50 14 14 THR CB C 69.6 0.1 1 51 14 14 THR CG2 C 22.5 0.1 1 52 14 14 THR N N 122.2 0.2 1 53 15 15 LEU C C 174.8 0.1 1 54 15 15 LEU CA C 52.8 0.1 1 55 15 15 LEU CB C 47.3 0.1 1 56 15 15 LEU CG C 27.3 0.1 1 57 15 15 LEU CD1 C 26.9 0.1 1 58 15 15 LEU CD2 C 24.1 0.1 1 59 15 15 LEU N N 125.0 0.1 1 60 16 16 GLU C C 175.9 0.1 1 61 16 16 GLU CA C 54.8 0.1 1 62 16 16 GLU CB C 29.9 0.1 1 63 16 16 GLU CG C 35.4 0.1 1 64 16 16 GLU N N 123.0 0.1 1 65 17 17 VAL C C 174.4 0.1 1 66 17 17 VAL CA C 58.5 0.1 1 67 17 17 VAL CB C 35.8 0.1 1 68 17 17 VAL CG1 C 22.2 0.1 1 69 17 17 VAL CG2 C 19.8 0.1 1 70 17 17 VAL N N 119.4 0.1 1 71 18 18 GLU C C 176.5 0.1 1 72 18 18 GLU CA C 52.6 0.1 1 73 18 18 GLU CB C 30.8 0.1 1 74 18 18 GLU CG C 36.1 0.1 1 75 18 18 GLU CD C 183.1 0.1 1 76 18 18 GLU N N 119.8 0.1 1 77 19 19 PRO C C 175.3 0.1 1 78 19 19 PRO CA C 65.1 0.1 1 79 19 19 PRO CB C 32.2 0.1 1 80 19 19 PRO CG C 28.0 0.1 1 81 19 19 PRO CD C 50.4 0.1 1 82 19 19 PRO N N 133.7 0.1 1 83 20 20 SER C C 173.7 0.1 1 84 20 20 SER CA C 57.0 0.1 1 85 20 20 SER CB C 63.6 0.1 1 86 20 20 SER N N 103.5 0.1 1 87 21 21 ASP C C 176.3 0.1 1 88 21 21 ASP CA C 55.2 0.1 1 89 21 21 ASP CB C 40.5 0.1 1 90 21 21 ASP CG C 179.3 0.1 1 91 21 21 ASP N N 125.6 0.1 1 92 22 22 THR C C 176.9 0.1 1 93 22 22 THR CA C 60.4 0.1 1 94 22 22 THR CB C 72.0 0.1 1 95 22 22 THR CG2 C 22.1 0.1 1 96 22 22 THR N N 110.9 0.2 1 97 23 23 ILE C C 178.5 0.1 1 98 23 23 ILE CA C 62.0 0.1 1 99 23 23 ILE CB C 35.0 0.1 1 100 23 23 ILE CG1 C 27.2 0.1 1 101 23 23 ILE CG2 C 18.0 0.1 1 102 23 23 ILE CD1 C 8.5 0.1 1 103 23 23 ILE N N 119.6 0.2 1 104 24 24 GLU C C 178.8 0.1 1 105 24 24 GLU CA C 59.9 0.1 1 106 24 24 GLU CB C 27.8 0.1 1 107 24 24 GLU N N 119.7 0.2 1 108 25 25 ASN C C 176.9 0.1 1 109 25 25 ASN CA C 55.9 0.1 1 110 25 25 ASN CB C 38.2 0.1 1 111 25 25 ASN N N 118.9 0.1 1 112 26 26 VAL C C 178.3 0.1 1 113 26 26 VAL CA C 67.9 0.1 1 114 26 26 VAL CB C 31.0 0.1 1 115 26 26 VAL CG1 C 21.6 0.1 1 116 26 26 VAL CG2 C 23.4 0.1 1 117 26 26 VAL N N 119.2 0.1 1 118 27 27 LYS C C 180.4 0.1 1 119 27 27 LYS CA C 59.3 0.1 1 120 27 27 LYS CB C 34.3 0.1 1 121 27 27 LYS CG C 26.1 0.1 1 122 27 27 LYS CD C 30.5 0.1 1 123 27 27 LYS CE C 42.4 0.1 1 124 27 27 LYS N N 117.4 0.1 1 125 28 28 ALA C C 180.7 0.1 1 126 28 28 ALA CA C 55.7 0.1 1 127 28 28 ALA CB C 18.7 0.1 1 128 28 28 ALA N N 125.9 0.2 1 129 29 29 LYS C C 180.6 0.1 1 130 29 29 LYS CA C 60.5 0.1 1 131 29 29 LYS CB C 33.3 0.1 1 132 29 29 LYS CG C 27.4 0.1 1 133 29 29 LYS CD C 30.3 0.1 1 134 29 29 LYS CE C 42.7 0.1 1 135 29 29 LYS N N 122.1 0.1 1 136 30 30 ILE C C 178.4 0.1 1 137 30 30 ILE CA C 66.1 0.1 1 138 30 30 ILE CB C 36.8 0.1 1 139 30 30 ILE CG1 C 31.2 0.1 1 140 30 30 ILE CG2 C 16.6 0.1 1 141 30 30 ILE CD1 C 15.6 0.1 1 142 30 30 ILE N N 122.1 0.1 1 143 31 31 GLN C C 179.0 0.1 1 144 31 31 GLN CA C 59.6 0.1 1 145 31 31 GLN CB C 27.9 0.1 1 146 31 31 GLN CG C 32.6 0.1 1 147 31 31 GLN CD C 177.1 0.1 1 148 31 31 GLN N N 126.0 0.2 1 149 31 31 GLN NE2 N 106.3 0.2 1 150 32 32 ASP C C 176.7 0.1 1 151 32 32 ASP CA C 56.2 0.1 1 152 32 32 ASP CB C 41.7 0.1 1 153 32 32 ASP N N 118.8 0.1 1 154 33 33 LYS C C 178.0 0.1 1 155 33 33 LYS CA C 58.7 0.1 1 156 33 33 LYS CB C 34.3 0.1 1 157 33 33 LYS CG C 26.5 0.1 1 158 33 33 LYS CD C 29.7 0.1 1 159 33 33 LYS CE C 41.6 0.1 1 160 33 33 LYS N N 113.3 0.1 1 161 34 34 GLU C C 178.4 0.1 1 162 34 34 GLU CA C 55.6 0.1 1 163 34 34 GLU CB C 32.8 0.1 1 164 34 34 GLU N N 113.5 0.1 1 165 35 35 GLY C C 173.3 0.2 1 166 35 35 GLY CA C 45.6 0.1 1 167 35 35 GLY N N 110.8 0.1 1 168 36 36 ILE C C 173.0 0.1 1 169 36 36 ILE CA C 57.8 0.1 1 170 36 36 ILE CB C 40.3 0.1 1 171 36 36 ILE CG1 C 27.7 0.1 1 172 36 36 ILE CG2 C 17.7 0.1 1 173 36 36 ILE CD1 C 14.1 0.1 1 174 36 36 ILE N N 120.7 0.1 1 175 37 37 PRO C C 176.6 0.1 1 176 37 37 PRO CA C 61.7 0.1 1 177 37 37 PRO CB C 32.1 0.1 1 178 37 37 PRO CG C 28.4 0.2 1 179 37 37 PRO CD C 50.9 0.1 1 180 37 37 PRO N N 141.8 0.1 1 181 38 38 PRO C C 178.3 0.1 1 182 38 38 PRO CA C 66.4 0.1 1 183 38 38 PRO CB C 33.5 0.1 1 184 38 38 PRO CG C 27.9 0.1 1 185 38 38 PRO CD C 51.3 0.1 1 186 38 38 PRO N N 135.5 0.1 1 187 39 39 ASP C C 176.6 0.1 1 188 39 39 ASP CA C 55.5 0.1 1 189 39 39 ASP CB C 40.6 0.1 1 190 39 39 ASP N N 113.3 0.1 1 191 40 40 GLN C C 175.2 0.1 1 192 40 40 GLN CA C 55.5 0.1 1 193 40 40 GLN CB C 29.7 0.1 1 194 40 40 GLN N N 117.2 0.1 1 195 41 41 GLN C C 176.7 0.1 1 196 41 41 GLN CA C 55.9 0.1 1 197 41 41 GLN CB C 32.8 0.2 1 198 41 41 GLN CG C 32.7 0.3 1 199 41 41 GLN CD C 174.6 0.1 1 200 41 41 GLN N N 118.8 0.1 1 201 41 41 GLN NE2 N 105.8 0.1 1 202 42 42 ARG C C 174.3 0.1 1 203 42 42 ARG CA C 54.6 0.1 1 204 42 42 ARG CB C 33.6 0.1 1 205 42 42 ARG CG C 26.6 0.1 1 206 42 42 ARG N N 121.2 0.2 1 207 43 43 LEU C C 175.5 0.1 1 208 43 43 LEU CA C 52.7 0.1 1 209 43 43 LEU CB C 45.8 0.1 1 210 43 43 LEU CG C 27.1 0.1 1 211 43 43 LEU CD1 C 26.7 0.1 1 212 43 43 LEU CD2 C 24.1 0.1 1 213 43 43 LEU N N 123.8 0.2 1 214 44 44 ILE C C 176.1 0.1 1 215 44 44 ILE CA C 59.0 0.1 1 216 44 44 ILE CB C 42.6 0.1 1 217 44 44 ILE CG1 C 28.8 0.1 1 218 44 44 ILE CG2 C 17.7 0.1 1 219 44 44 ILE CD1 C 14.2 0.1 1 220 44 44 ILE N N 123.0 0.1 1 221 45 45 PHE C C 174.3 0.1 1 222 45 45 PHE CA C 59.5 0.1 1 223 45 45 PHE CB C 43.9 0.1 1 224 45 45 PHE CG C 137.3 0.2 1 225 45 45 PHE CD1 C 132.5 0.5 1 226 45 45 PHE CE1 C 131.0 0.5 1 227 45 45 PHE N N 125.5 0.1 1 228 46 46 ALA C C 178.0 0.1 1 229 46 46 ALA CA C 51.9 0.1 1 230 46 46 ALA CB C 17.1 0.1 1 231 46 46 ALA N N 132.8 0.1 1 232 47 47 GLY C C 173.6 0.1 1 233 47 47 GLY CA C 45.6 0.1 1 234 47 47 GLY N N 103.2 0.1 1 235 48 48 LYS C C 174.8 0.1 1 236 48 48 LYS CA C 54.2 0.1 1 237 48 48 LYS CB C 34.9 0.1 1 238 48 48 LYS CD C 29.1 0.1 1 239 48 48 LYS CE C 44.0 0.1 1 240 48 48 LYS N N 121.0 0.1 1 241 49 49 GLN C C 176.1 0.1 1 242 49 49 GLN CA C 56.1 0.1 1 243 49 49 GLN CB C 27.9 0.1 1 244 49 49 GLN N N 122.8 0.1 1 245 50 50 LEU C C 176.9 0.1 1 246 50 50 LEU CA C 54.5 0.1 1 247 50 50 LEU CB C 40.7 0.1 1 248 50 50 LEU CG C 26.1 0.3 1 249 50 50 LEU CD1 C 26.1 0.3 1 250 50 50 LEU CD2 C 19.5 0.1 1 251 50 50 LEU N N 128.6 0.1 1 252 51 51 GLU C C 174.8 0.1 1 253 51 51 GLU CA C 56.2 0.1 1 254 51 51 GLU CB C 32.6 0.1 1 255 51 51 GLU N N 124.7 0.2 1 256 52 52 ASP C C 176.8 0.1 1 257 52 52 ASP CA C 56.1 0.1 1 258 52 52 ASP CB C 38.2 0.1 1 259 52 52 ASP N N 122.4 0.1 1 260 53 53 GLY C C 174.4 0.1 1 261 53 53 GLY CA C 44.9 0.1 1 262 53 53 GLY N N 113.6 0.1 1 263 54 54 ARG C C 175.5 0.1 1 264 54 54 ARG CA C 53.8 0.1 1 265 54 54 ARG CB C 32.8 0.1 1 266 54 54 ARG CG C 27.3 0.1 1 267 54 54 ARG CD C 44.9 0.1 1 268 54 54 ARG N N 119.5 0.1 1 269 55 55 THR C C 176.6 0.1 1 270 55 55 THR CA C 59.5 0.1 1 271 55 55 THR CB C 72.6 0.1 1 272 55 55 THR CG2 C 22.8 0.1 1 273 55 55 THR N N 109.7 0.2 1 274 56 56 LEU C C 180.4 0.1 1 275 56 56 LEU CA C 58.7 0.1 1 276 56 56 LEU CB C 40.5 0.1 1 277 56 56 LEU CD1 C 27.1 0.3 1 278 56 56 LEU CD2 C 22.4 0.1 1 279 56 56 LEU N N 118.2 0.1 1 280 57 57 SER C C 178.4 0.1 1 281 57 57 SER CA C 61.6 0.1 1 282 57 57 SER CB C 62.5 0.2 1 283 57 57 SER N N 113.5 0.1 1 284 58 58 ASP C C 177.8 0.1 1 285 58 58 ASP CA C 57.7 0.1 1 286 58 58 ASP CB C 40.4 0.1 1 287 58 58 ASP N N 125.6 0.1 1 288 59 59 TYR C C 174.3 0.1 1 289 59 59 TYR CA C 59.0 0.1 1 290 59 59 TYR CB C 40.3 0.1 1 291 59 59 TYR CG C 133.0 0.7 1 292 59 59 TYR CD1 C 133.0 0.7 1 293 59 59 TYR CE1 C 118.4 0.2 1 294 59 59 TYR CZ C 157.2 0.2 1 295 59 59 TYR N N 115.8 0.1 1 296 60 60 ASN C C 173.0 0.1 1 297 60 60 ASN CA C 53.0 0.1 1 298 60 60 ASN CB C 37.3 0.1 1 299 60 60 ASN N N 118.9 0.1 1 300 61 61 ILE C C 175.1 0.1 1 301 61 61 ILE CA C 61.9 0.1 1 302 61 61 ILE CB C 37.1 0.1 1 303 61 61 ILE CG1 C 28.4 0.1 1 304 61 61 ILE CG2 C 16.8 0.1 1 305 61 61 ILE CD1 C 14.9 0.1 1 306 61 61 ILE N N 118.0 0.1 1 307 62 62 GLN C C 176.6 0.1 1 308 62 62 GLN CA C 53.8 0.1 1 309 62 62 GLN CB C 29.1 0.1 1 310 62 62 GLN N N 127.9 0.1 1 311 63 63 LYS C C 173.8 0.1 1 312 63 63 LYS CA C 57.5 0.1 1 313 63 63 LYS CB C 32.8 0.1 1 314 63 63 LYS CG C 23.5 0.1 1 315 63 63 LYS CD C 27.7 0.1 1 316 63 63 LYS CE C 42.0 0.1 1 317 63 63 LYS N N 120.3 0.2 1 318 64 64 GLU C C 174.5 0.1 1 319 64 64 GLU CA C 58.4 0.1 1 320 64 64 GLU CB C 26.3 0.1 1 321 64 64 GLU N N 110.6 0.1 1 322 65 65 SER C C 171.6 0.1 1 323 65 65 SER CA C 60.3 0.1 1 324 65 65 SER CB C 64.4 0.1 1 325 65 65 SER N N 112.6 0.2 1 326 66 66 THR C C 174.1 0.1 1 327 66 66 THR CA C 61.7 0.1 1 328 66 66 THR CB C 68.4 0.2 1 329 66 66 THR CG2 C 21.5 0.3 1 330 66 66 THR N N 121.0 0.1 1 331 67 67 LEU C C 175.6 0.1 1 332 67 67 LEU CA C 53.9 0.1 1 333 67 67 LEU CB C 42.9 0.1 1 334 67 67 LEU CG C 28.6 0.1 1 335 67 67 LEU CD1 C 25.3 0.1 1 336 67 67 LEU CD2 C 23.6 0.1 1 337 67 67 LEU N N 124.7 0.1 1 338 68 68 HIS C C 173.5 0.1 1 339 68 68 HIS CA C 54.7 0.1 1 340 68 68 HIS CB C 29.3 0.1 1 341 68 68 HIS CG C 130.9 0.1 1 342 68 68 HIS CD2 C 122.0 0.1 1 343 68 68 HIS CE1 C 136.5 0.1 1 344 68 68 HIS N N 118.8 0.1 1 345 69 69 LEU C C 175.3 0.1 1 346 69 69 LEU CA C 54.0 0.1 1 347 69 69 LEU CB C 43.9 0.1 1 348 69 69 LEU CG C 27.7 0.1 1 349 69 69 LEU CD1 C 23.6 0.1 1 350 69 69 LEU CD2 C 26.3 0.1 1 351 69 69 LEU N N 125.8 0.1 1 352 70 70 VAL CA C 60.4 0.1 1 353 70 70 VAL CB C 35.1 0.1 1 354 70 70 VAL CG1 C 21.7 0.1 1 355 70 70 VAL CG2 C 20.9 0.1 1 356 70 70 VAL N N 126.9 0.1 1 stop_ save_