data_5387 #Corrected using PDB structure: 1UBQ_ # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 6 K HA 5.62 4.75 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.01 -0.20 -0.08 -0.20 0.75 0.09 # #bmr5387.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr5387.str file): #HA CA CB CO N HN #N/A -0.14 -0.14 -0.20 +0.75 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.15 +/-0.17 +/-0.17 +/-0.41 +/-0.06 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.890 0.974 0.996 0.854 0.894 0.772 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.136 0.665 0.691 0.717 1.720 0.245 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Complete 1H, 13C, and 15N chemical shifts for human recombinant ubiquitin in reverse micelles ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Babu Charles R. . 2 Flynn Peter F. . 2 Wand "A. Joshua" . . stop_ _BMRB_accession_number 5387 _BMRB_flat_file_name bmr5387.str _Entry_type new _Submission_date 2002-06-04 _Accession_date 2002-06-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; This is the first protein for which complete resonance assignment is available in reverse micelles. ; loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 476 '15N chemical shifts' 82 '13C chemical shifts' 340 stop_ loop_ _Related_BMRB_accession_number _Relationship 4245 "Relaxation data of ubiquitin" stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; A Simple and Effective NMR Cell for Studies of Encapsulated Proteins Dissolved in Low Viscosity Solvents ; _Citation_status published _Citation_type journal _MEDLINE_UI_code 22285247 _PubMed_ID 12398351 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Flynn Peter F. . 2 Milton Mark J. . 3 Babu Charles R. . 4 Wand A. Joshua . stop_ _Journal_abbreviation "J. Biomol. NMR" _Journal_volume 23 _Journal_issue 4 _Page_first 311 _Page_last 316 _Year 2002 loop_ _Keyword "ubiquitin" "reverse micelle" stop_ save_ ################################## # Molecular system description # ################################## save_system_ubq _Saveframe_category molecular_system _Mol_system_name ubiquitin _Abbreviation_common ubq _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "ubiquitin" $ubq stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state "not present" loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1G6J . none PDB 1UBQ . none PDB 1D3Z . none stop_ save_ ######################## # Monomeric polymers # ######################## save_ubq _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ubiquitin _Name_variant . _Abbreviation_common ubq _Molecular_mass 8565 _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 2004-07-29 _Sequence_homology_query_revised_last_date 2004-07-24 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 1AAR "A Chain A, Di-Ubiquitin" 100.00 76 100 100 4e-36 PDB 1CMX "B Chain B, Structural Basis For TheSpecificity Of Ubiquitin C- Terminal Hydrolases" 100.00 76 100 100 2e-35 PDB 1D3Z "A Chain A, Ubiquitin Nmr Structure" 100.00 76 100 100 4e-36 PDB 1F9J "A Chain A, Structure Of A New Crystal FormOf Tetraubiquitin" 100.00 76 100 100 4e-36 PDB 1FXT "B Chain B, Structure Of A ConjugatingEnzyme-Ubiquitin Thiolester Complex" 100.00 76 100 100 4e-36 PDB 1G6J "A Chain A, Structure Of Recombinant HumanUbiquitin In Aot Reverse Micelles" 100.00 76 100 100 10e-36 PDB 1NBF "C Chain C, Crystal Structure Of A Ubp-FamilyDeubiquitinating Enzyme In Isolation And In ComplexWith Ubiquitin Aldehyde" 100.00 76 100 100 2e-35 PDB 1P3Q "U Chain U, Mechanism Of UbiquitinRecognition By The Cue Domain Of Vps9" 100.00 76 100 100 4e-36 PDB 1Q5W "B Chain B, Ubiquitin Recognition By Npl4Zinc-Fingers" 100.00 76 100 100 4e-36 PDB 1S1Q "B Chain B, Tsg101(Uev) Domain In ComplexWith Ubiquitin" 100.00 76 100 100 10e-36 PDB 1TBE "A Chain A, Tetraubiquitin" 100.00 76 100 100 4e-36 PDB 1UBI Ubiquitin 100.00 76 100 100 4e-36 PDB 1UBQ Ubiquitin 100.00 76 100 100 4e-36 PDB 1UZX "B Chain B, A Complex Of The Vps23 Uev WithUbiquitin" 100.00 76 100 100 4e-36 DBJ BAD05031.1 "ubiquitin [Antheraea yamamai]" 49.03 155 100 100 4e-36 DBJ BAB31357.1 "unnamed protein product [Musmusculus]" 48.72 156 100 100 4e-36 DBJ BAA03983.1 "polyubiquitin [Rattus norvegicus]" 24.92 305 100 100 4e-36 DBJ BAB24930.1 "unnamed protein product [Mus musculus]" 24.92 305 100 100 4e-36 DBJ BAB26919.1 "unnamed protein product [Mus musculus]" 24.92 305 100 100 4e-36 EMBL CAA57432.1 "fusion protein: ubiquitin (bases43_513); ribosomal protein S27a (bases 217_532) [Rattusnorvegicus]" 48.72 156 100 100 4e-36 EMBL CAH04347.1 "ubiquitin/S27Ae ribosomal protein[Carabus granulatus]" 48.72 156 100 100 4e-36 EMBL CAH04348.1 "ubiquitin/S27Ae ribosomal protein[Biphyllus lunatus]" 48.72 156 100 100 4e-36 EMBL CAA30815.1 "unnamed protein product [Cricetulus sp.]" 34.08 223 100 100 4e-36 EMBL CAB55973.1 "hypothetical protein [Homo sapiens]" 31.80 239 100 100 4e-36 GenBank AAB03872.1 polyubiquitin 96.20 79 100 100 4e-36 GenBank AAK91296.1 "ubiquitin [Branchiostoma belcheri]" 59.38 128 100 100 4e-36 GenBank AAH02108.1 "Ribosomal protein S27a [Mus musculus]" 48.72 156 100 100 4e-36 GenBank AAH58139.1 "Ribosomal protein S27a [Rattusnorvegicus]" 48.72 156 100 100 4e-36 GenBank EAA01176.2 "ENSANGP00000018503 [Anopheles gambiaestr. PEST]" 24.20 314 100 100 4e-36 PIR A26087 "ubiquitin - fruit fly (Drosophilamelanogaster)" 100.00 76 100 100 4e-36 PIR I52328 "ubiquitin / ribosomal protein S27a,cytosolic [validated] - rat" 48.72 156 100 100 4e-36 PIR JH0302 "polyubiquitin - tobacco hornworm (fragments)" 41.99 181 100 100 4e-36 PIR I50437 "polyubiquitin 4 - chicken" 24.92 305 100 100 4e-36 PIR S12583 "polyubiquitin 4 - mouse" 24.92 305 100 100 4e-36 PRF 1212243A "ubiquitin S1" 100.00 76 100 100 4e-36 PRF 1212243C "ubiquitin S3" 100.00 76 100 100 4e-36 PRF 1212243J "ubiquitin S7(2)" 100.00 76 100 100 4e-36 PRF 1212243H "ubiquitin S7(1)" 100.00 76 99 99 2e-35 PRF 1908225A ubiquitin 24.92 305 100 100 4e-36 REF NP_077239.1 "ribosomal protein S27a [Musmusculus]" 48.72 156 100 100 4e-36 REF NP_112375.1 "ribosomal protein S27a [Rattusnorvegicus]" 48.72 156 100 100 4e-36 REF NP_035794.1 "ubiquitin B [Mus musculus]" 24.92 305 100 100 4e-36 REF NP_620250.1 "polyubiquitin [Rattus norvegicus]" 24.92 305 100 100 4e-36 REF XP_321091.1 "ENSANGP00000018503 [Anopheles gambiae]" 24.20 314 100 100 4e-36 SWISS-PROT P02248 "UBIQ_HUMAN Ubiquitin" 100.00 76 100 100 4e-36 SWISS-PROT Q9VZL4 "UBIQ_DROME Ubiquitin" 100.00 76 100 100 4e-36 SWISS-PROT P14792 "UBIQ_CAEEL Ubiquitin" 100.00 76 99 99 3e-35 SWISS-PROT P23398 "UBIQ_STRPU Ubiquitin" 100.00 76 99 100 10e-36 SWISS-PROT P46574 "UBIQ_EIMBO Ubiquitin" 100.00 76 99 100 8e-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 $ubq 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 $ubq 'recombinant technology' 'E. coli' Escherichia coli . pET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type "reverse micelle" _Details emulsion loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ubq 0.3 mM "[U-13C; U-15N]" d-pentane 98 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 save_ save_NMR_spectrometer2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; HNCO HNCACB CBCA(CO)NH CC(CO)NH TOCSY-15N-HSQC HCCH-TOCSY CT-13C-HSQC 15N-HSQC ; save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details ; Sample preparation is reported in the paper. Since the protein is in pentane, pH was not measured in a typical way. ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.0 0.2 n/a temperature 293 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference 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 N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 . direct . . . 1.0 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "ubiquitin" loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 MET CA C 54.36 0.05 1 2 1 MET HA H 4.28 0.01 1 3 1 MET CB C 33.16 0.05 1 4 1 MET HB2 H 2.15 0.01 2 5 1 MET HB3 H 2.06 0.01 2 6 1 MET CG C 30.76 0.05 1 7 1 MET HG2 H 2.52 0.01 2 8 1 MET HG3 H 1.96 0.01 2 9 1 MET HE H 1.63 0.01 1 10 1 MET CE C 17.76 0.05 1 11 1 MET C C 170.30 0.05 1 12 2 GLN N N 124.35 0.05 1 13 2 GLN H H 9.01 0.01 1 14 2 GLN CA C 54.86 0.05 1 15 2 GLN HA H 5.30 0.01 1 16 2 GLN CB C 30.66 0.05 1 17 2 GLN HB2 H 1.84 0.01 2 18 2 GLN HB3 H 1.63 0.01 2 19 2 GLN CG C 34.56 0.05 1 20 2 GLN HG2 H 2.21 0.01 2 21 2 GLN HG3 H 1.85 0.01 2 22 2 GLN NE2 N 112.60 0.05 1 23 2 GLN HE21 H 6.84 0.01 2 24 2 GLN HE22 H 7.63 0.01 2 25 2 GLN C C 175.70 0.05 1 26 3 ILE N N 115.75 0.05 1 27 3 ILE H H 8.32 0.01 1 28 3 ILE CA C 59.46 0.05 1 29 3 ILE HA H 4.17 0.01 1 30 3 ILE CB C 41.96 0.05 1 31 3 ILE HB H 1.73 0.01 1 32 3 ILE HG2 H 0.61 0.01 1 33 3 ILE CG2 C 17.76 0.05 1 34 3 ILE CG1 C 24.76 0.05 1 35 3 ILE HG12 H 1.03 0.01 2 36 3 ILE HG13 H 0.81 0.01 2 37 3 ILE HD1 H 0.57 0.01 1 38 3 ILE CD1 C 14.16 0.05 1 39 3 ILE C C 172.10 0.05 1 40 4 PHE N N 119.15 0.05 1 41 4 PHE H H 8.54 0.01 1 42 4 PHE CA C 55.06 0.05 1 43 4 PHE HA H 5.51 0.01 1 44 4 PHE CB C 41.26 0.05 1 45 4 PHE HB2 H 3.03 0.01 2 46 4 PHE HB3 H 2.84 0.01 2 47 4 PHE HD1 H 7.07 0.01 1 48 4 PHE HD2 H 7.07 0.01 1 49 4 PHE HE1 H 7.23 0.01 1 50 4 PHE HE2 H 7.23 0.01 1 51 4 PHE CD1 C 132.06 0.05 1 52 4 PHE CE1 C 130.96 0.05 1 53 4 PHE CZ C 129.46 0.05 1 54 4 PHE HZ H 7.24 0.01 1 55 4 PHE C C 174.60 0.05 1 56 5 VAL N N 122.85 0.05 1 57 5 VAL H H 9.33 0.01 1 58 5 VAL CA C 60.66 0.05 1 59 5 VAL HA H 4.67 0.01 1 60 5 VAL CB C 33.66 0.05 1 61 5 VAL HB H 1.93 0.01 1 62 5 VAL HG1 H 0.72 0.01 2 63 5 VAL HG2 H 0.70 0.01 2 64 5 VAL CG1 C 20.66 0.05 1 65 5 VAL CG2 C 23.06 0.05 1 66 5 VAL C C 174.30 0.05 1 67 6 LYS N N 128.15 0.05 1 68 6 LYS H H 8.83 0.01 1 69 6 LYS CA C 54.36 0.05 1 70 6 LYS HA H 5.63 0.01 1 71 6 LYS CB C 36.36 0.05 1 72 6 LYS HB2 H 1.72 0.01 2 73 6 LYS HB3 H 1.30 0.01 2 74 6 LYS CG C 24.96 0.05 1 75 6 LYS HG2 H 1.60 0.01 2 76 6 LYS HG3 H 1.26 0.01 2 77 6 LYS CD C 29.66 0.05 1 78 6 LYS HD2 H 1.60 0.01 1 79 6 LYS HD3 H 1.60 0.01 1 80 6 LYS CE C 42.06 0.05 1 81 6 LYS HE2 H 2.98 0.01 2 82 6 LYS HE3 H 2.91 0.01 2 83 7 THR N N 117.25 0.05 1 84 7 THR H H 8.77 0.01 1 85 7 THR CA C 60.26 0.05 1 86 7 THR HA H 5.33 0.01 1 87 7 THR CB C 70.56 0.05 1 88 7 THR HB H 4.99 0.01 1 89 7 THR HG2 H 1.22 0.01 1 90 7 THR CG2 C 21.46 0.05 1 91 7 THR C C 176.40 0.05 1 92 8 LEU N N 122.55 0.05 1 93 8 LEU H H 9.32 0.01 1 94 8 LEU CA C 57.36 0.05 1 95 8 LEU HA H 4.32 0.01 1 96 8 LEU CB C 41.66 0.05 1 97 8 LEU HB2 H 1.93 0.01 2 98 8 LEU HB3 H 1.75 0.01 2 99 8 LEU CG C 27.26 0.05 1 100 8 LEU HG H 1.96 0.01 1 101 8 LEU HD1 H 1.01 0.01 2 102 8 LEU HD2 H 0.92 0.01 2 103 8 LEU CD1 C 25.46 0.05 1 104 8 LEU CD2 C 23.76 0.05 1 105 8 LEU C C 176.30 0.05 1 106 9 THR N N 101.85 0.05 1 107 9 THR H H 7.42 0.01 1 108 9 THR CA C 60.86 0.05 1 109 9 THR HA H 4.29 0.01 1 110 9 THR CB C 68.86 0.05 1 111 9 THR HB H 4.62 0.01 1 112 9 THR HG2 H 1.23 0.01 1 113 9 THR CG2 C 22.06 0.05 1 114 9 THR C C 174.30 0.05 1 115 10 GLY N N 107.85 0.05 1 116 10 GLY H H 7.65 0.01 1 117 10 GLY CA C 45.46 0.05 1 118 10 GLY HA2 H 4.28 0.01 2 119 10 GLY HA3 H 3.64 0.01 2 120 10 GLY C C 174.40 0.05 1 121 11 LYS N N 123.15 0.05 1 122 11 LYS H H 7.47 0.01 1 123 11 LYS CA C 56.46 0.05 1 124 11 LYS HA H 4.33 0.01 1 125 11 LYS CB C 32.36 0.05 1 126 11 LYS HB2 H 1.86 0.01 2 127 11 LYS HB3 H 1.79 0.01 2 128 11 LYS CG C 24.66 0.05 1 129 11 LYS HG2 H 1.43 0.01 2 130 11 LYS HG3 H 1.26 0.01 2 131 11 LYS CD C 29.06 0.05 1 132 11 LYS HD2 H 1.64 0.01 1 133 11 LYS HD3 H 1.64 0.01 1 134 11 LYS CE C 41.96 0.05 1 135 11 LYS HE2 H 2.95 0.01 1 136 11 LYS HE3 H 2.95 0.01 1 137 11 LYS C C 176.20 0.05 1 138 12 THR N N 121.65 0.05 1 139 12 THR H H 8.61 0.01 1 140 12 THR CA C 62.46 0.05 1 141 12 THR HA H 4.97 0.01 1 142 12 THR CB C 69.76 0.05 1 143 12 THR HB H 3.98 0.01 1 144 12 THR HG2 H 1.09 0.01 1 145 12 THR CG2 C 21.66 0.05 1 146 12 THR C C 173.80 0.05 1 147 13 ILE N N 129.95 0.05 1 148 13 ILE H H 9.62 0.01 1 149 13 ILE CA C 60.06 0.05 1 150 13 ILE HA H 4.45 0.01 1 151 13 ILE CB C 40.96 0.05 1 152 13 ILE HB H 1.84 0.01 1 153 13 ILE HG2 H 0.87 0.01 1 154 13 ILE CG2 C 17.76 0.05 1 155 13 ILE CG1 C 27.06 0.05 1 156 13 ILE HG12 H 1.50 0.01 2 157 13 ILE HG13 H 1.04 0.01 2 158 13 ILE HD1 H 0.70 0.01 1 159 13 ILE CD1 C 14.66 0.05 1 160 13 ILE C C 174.90 0.05 1 161 14 THR N N 123.95 0.05 1 162 14 THR H H 8.80 0.01 1 163 14 THR CA C 62.06 0.05 1 164 14 THR HA H 4.92 0.01 1 165 14 THR CB C 69.36 0.05 1 166 14 THR HB H 4.04 0.01 1 167 14 THR HG2 H 1.13 0.01 1 168 14 THR CG2 C 21.76 0.05 1 169 14 THR C C 173.50 0.05 1 170 15 LEU N N 125.75 0.05 1 171 15 LEU H H 8.64 0.01 1 172 15 LEU CA C 52.66 0.05 1 173 15 LEU HA H 4.84 0.01 1 174 15 LEU CB C 47.06 0.05 1 175 15 LEU HB2 H 1.34 0.01 2 176 15 LEU HB3 H 1.21 0.01 2 177 15 LEU CG C 26.66 0.05 1 178 15 LEU HG H 1.41 0.01 1 179 15 LEU HD1 H 0.70 0.01 2 180 15 LEU HD2 H 0.76 0.01 2 181 15 LEU CD1 C 27.26 0.05 1 182 15 LEU CD2 C 24.16 0.05 1 183 15 LEU C C 174.30 0.05 1 184 16 GLU N N 124.05 0.05 1 185 16 GLU H H 8.26 0.01 1 186 16 GLU CA C 54.86 0.05 1 187 16 GLU HA H 4.88 0.01 1 188 16 GLU CB C 29.76 0.05 1 189 16 GLU HB2 H 1.93 0.01 2 190 16 GLU HB3 H 1.84 0.01 2 191 16 GLU CG C 35.56 0.05 1 192 16 GLU HG2 H 2.25 0.01 2 193 16 GLU HG3 H 2.09 0.01 2 194 16 GLU C C 175.60 0.05 1 195 17 VAL N N 118.55 0.05 1 196 17 VAL H H 8.96 0.01 1 197 17 VAL CA C 58.26 0.05 1 198 17 VAL HA H 4.71 0.01 1 199 17 VAL CB C 36.36 0.05 1 200 17 VAL HB H 2.32 0.01 1 201 17 VAL HG1 H 0.70 0.01 2 202 17 VAL HG2 H 0.42 0.01 2 203 17 VAL CG1 C 22.16 0.05 1 204 17 VAL CG2 C 19.56 0.05 1 205 17 VAL C C 173.80 0.05 1 206 18 GLU N N 120.15 0.05 1 207 18 GLU H H 8.72 0.01 1 208 18 GLU CA C 52.66 0.05 1 209 18 GLU HA H 5.07 0.01 1 210 18 GLU CB C 30.76 0.05 1 211 18 GLU HB2 H 2.16 0.01 2 212 18 GLU HB3 H 1.60 0.01 2 213 18 GLU CG C 35.26 0.05 1 214 18 GLU HG2 H 2.34 0.01 2 215 18 GLU HG3 H 2.23 0.01 2 216 19 PRO CD C 50.36 0.05 1 217 19 PRO CA C 65.26 0.05 1 218 19 PRO HA H 4.12 0.01 1 219 19 PRO CB C 31.86 0.05 1 220 19 PRO HB2 H 2.44 0.01 2 221 19 PRO HB3 H 2.03 0.01 2 222 19 PRO CG C 27.96 0.05 1 223 19 PRO HG2 H 2.24 0.01 2 224 19 PRO HG3 H 2.06 0.01 2 225 19 PRO HD2 H 4.00 0.01 2 226 19 PRO HD3 H 3.82 0.01 2 227 19 PRO C C 175.10 0.05 1 228 20 SER N N 104.55 0.05 1 229 20 SER H H 7.11 0.01 1 230 20 SER CA C 57.36 0.05 1 231 20 SER HA H 4.37 0.01 1 232 20 SER CB C 63.36 0.05 1 233 20 SER HB2 H 4.16 0.01 2 234 20 SER HB3 H 3.84 0.01 2 235 20 SER C C 174.70 0.05 1 236 21 ASP N N 124.95 0.05 1 237 21 ASP H H 8.12 0.01 1 238 21 ASP CA C 55.76 0.05 1 239 21 ASP HA H 4.72 0.01 1 240 21 ASP CB C 40.76 0.05 1 241 21 ASP HB2 H 2.95 0.01 2 242 21 ASP HB3 H 2.50 0.01 2 243 21 ASP C C 176.00 0.05 1 244 22 THR N N 109.65 0.05 1 245 22 THR H H 7.88 0.01 1 246 22 THR CA C 59.46 0.05 1 247 22 THR HA H 4.91 0.01 1 248 22 THR CB C 70.96 0.05 1 249 22 THR HB H 4.86 0.01 1 250 22 THR HG2 H 1.26 0.01 1 251 22 THR CG2 C 22.26 0.05 1 252 22 THR C C 176.40 0.05 1 253 23 ILE N N 122.85 0.05 1 254 23 ILE H H 8.66 0.01 1 255 23 ILE CA C 61.96 0.05 1 256 23 ILE HA H 3.65 0.01 1 257 23 ILE CB C 33.86 0.05 1 258 23 ILE HB H 2.67 0.01 1 259 23 ILE HG2 H 0.75 0.01 1 260 23 ILE CG2 C 17.76 0.05 1 261 23 ILE CG1 C 27.46 0.05 1 262 23 ILE HG12 H 1.88 0.01 2 263 23 ILE HG13 H 1.27 0.01 2 264 23 ILE HD1 H 0.54 0.01 1 265 23 ILE CD1 C 9.26 0.05 1 266 24 GLU H H 9.50 0.01 1 267 24 GLU CA C 60.16 0.05 1 268 24 GLU HA H 3.84 0.01 1 269 24 GLU CB C 29.16 0.05 1 270 24 GLU HB2 H 2.02 0.01 1 271 24 GLU HB3 H 2.02 0.01 1 272 24 GLU CG C 35.76 0.05 1 273 24 GLU HG2 H 2.29 0.01 1 274 24 GLU HG3 H 2.29 0.01 1 275 24 GLU C C 178.40 0.05 1 276 25 ASN N N 121.45 0.05 1 277 25 ASN H H 7.95 0.01 1 278 25 ASN CA C 55.86 0.05 1 279 25 ASN HA H 4.53 0.01 1 280 25 ASN CB C 38.26 0.05 1 281 25 ASN HB2 H 3.26 0.01 2 282 25 ASN HB3 H 2.83 0.01 2 283 25 ASN ND2 N 110.40 0.05 1 284 25 ASN HD21 H 7.90 0.01 2 285 25 ASN HD22 H 6.98 0.01 2 286 25 ASN C C 178.10 0.05 1 287 26 VAL N N 123.25 0.05 1 288 26 VAL H H 8.16 0.01 1 289 26 VAL CA C 67.56 0.05 1 290 26 VAL HA H 3.37 0.01 1 291 26 VAL CB C 30.76 0.05 1 292 26 VAL HB H 2.34 0.01 1 293 26 VAL HG1 H 0.97 0.01 2 294 26 VAL HG2 H 0.69 0.01 2 295 26 VAL CG1 C 23.56 0.05 1 296 26 VAL CG2 C 21.36 0.05 1 297 26 VAL C C 177.50 0.05 1 298 27 LYS N N 120.05 0.05 1 299 27 LYS H H 8.56 0.01 1 300 27 LYS CA C 59.16 0.05 1 301 27 LYS HA H 4.58 0.01 1 302 27 LYS CB C 33.46 0.05 1 303 27 LYS HB2 H 1.97 0.01 2 304 27 LYS HB3 H 1.45 0.01 2 305 27 LYS CG C 27.06 0.05 1 306 27 LYS HG2 H 1.50 0.01 1 307 27 LYS HG3 H 1.50 0.01 1 308 27 LYS CD C 29.76 0.05 1 309 27 LYS HD2 H 1.76 0.01 1 310 27 LYS HD3 H 1.76 0.01 1 311 27 LYS CE C 42.66 0.05 1 312 27 LYS HE2 H 2.65 0.01 2 313 27 LYS HE3 H 2.52 0.01 2 314 27 LYS C C 180.30 0.05 1 315 28 ALA N N 124.15 0.05 1 316 28 ALA H H 8.06 0.01 1 317 28 ALA CA C 55.06 0.05 1 318 28 ALA HA H 4.16 0.01 1 319 28 ALA HB H 1.63 0.01 1 320 28 ALA CB C 17.76 0.05 1 321 28 ALA C C 180.00 0.05 1 322 29 LYS N N 121.75 0.05 1 323 29 LYS H H 8.01 0.01 1 324 29 LYS CA C 59.66 0.05 1 325 29 LYS HA H 4.20 0.01 1 326 29 LYS CB C 33.16 0.05 1 327 29 LYS HB2 H 2.12 0.01 2 328 29 LYS HB3 H 1.95 0.01 2 329 29 LYS CG C 26.36 0.05 1 330 29 LYS HG2 H 1.77 0.01 2 331 29 LYS HG3 H 1.61 0.01 2 332 29 LYS CD C 30.16 0.05 1 333 29 LYS HD2 H 1.81 0.01 2 334 29 LYS HD3 H 1.45 0.01 2 335 29 LYS CE C 42.36 0.05 1 336 29 LYS HE2 H 3.19 0.01 2 337 29 LYS HE3 H 2.97 0.01 2 338 29 LYS C C 180.00 0.05 1 339 30 ILE N N 122.55 0.05 1 340 30 ILE H H 8.28 0.01 1 341 30 ILE CA C 66.16 0.05 1 342 30 ILE HA H 3.49 0.01 1 343 30 ILE CB C 36.76 0.05 1 344 30 ILE HB H 2.33 0.01 1 345 30 ILE HG2 H 0.69 0.01 1 346 30 ILE CG2 C 16.96 0.05 1 347 30 ILE CG1 C 31.06 0.05 1 348 30 ILE HG12 H 2.02 0.01 2 349 30 ILE HG13 H 0.68 0.01 2 350 30 ILE HD1 H 0.89 0.01 1 351 30 ILE CD1 C 14.86 0.05 1 352 30 ILE C C 178.00 0.05 1 353 31 GLN N N 124.25 0.05 1 354 31 GLN H H 8.45 0.01 1 355 31 GLN CA C 59.96 0.05 1 356 31 GLN HA H 3.84 0.01 1 357 31 GLN CB C 27.56 0.05 1 358 31 GLN HB2 H 2.50 0.01 2 359 31 GLN HB3 H 2.00 0.01 2 360 31 GLN CG C 33.76 0.05 1 361 31 GLN HG2 H 2.24 0.01 2 362 31 GLN HG3 H 1.96 0.01 2 363 31 GLN NE2 N 111.30 0.05 1 364 31 GLN HE21 H 6.90 0.01 2 365 31 GLN HE22 H 7.71 0.01 2 366 31 GLN C C 178.90 0.05 1 367 32 ASP N N 121.55 0.05 1 368 32 ASP H H 8.26 0.01 1 369 32 ASP CA C 57.26 0.05 1 370 32 ASP HA H 4.29 0.01 1 371 32 ASP CB C 40.96 0.05 1 372 32 ASP HB2 H 2.85 0.01 2 373 32 ASP HB3 H 2.78 0.01 2 374 32 ASP C C 177.30 0.05 1 375 33 LYS N N 116.95 0.05 1 376 33 LYS H H 7.67 0.01 1 377 33 LYS CA C 58.46 0.05 1 378 33 LYS HA H 4.29 0.01 1 379 33 LYS CB C 33.96 0.05 1 380 33 LYS HB2 H 1.98 0.01 2 381 33 LYS HB3 H 1.85 0.01 2 382 33 LYS CG C 25.26 0.05 1 383 33 LYS HG2 H 1.60 0.01 1 384 33 LYS HG3 H 1.60 0.01 1 385 33 LYS CD C 29.06 0.05 1 386 33 LYS HD2 H 1.71 0.01 1 387 33 LYS HD3 H 1.71 0.01 1 388 33 LYS CE C 42.16 0.05 1 389 33 LYS HE2 H 3.19 0.01 2 390 33 LYS HE3 H 3.15 0.01 2 391 33 LYS C C 177.80 0.05 1 392 34 GLU N N 114.55 0.05 1 393 34 GLU H H 8.64 0.01 1 394 34 GLU CA C 55.16 0.05 1 395 34 GLU HA H 4.63 0.01 1 396 34 GLU CB C 32.96 0.05 1 397 34 GLU HB2 H 2.32 0.01 2 398 34 GLU HB3 H 1.63 0.01 2 399 34 GLU CG C 35.86 0.05 1 400 34 GLU HG2 H 2.19 0.01 2 401 34 GLU HG3 H 2.07 0.01 2 402 34 GLU C C 177.70 0.05 1 403 35 GLY N N 110.25 0.05 1 404 35 GLY H H 8.51 0.01 1 405 35 GLY CA C 45.96 0.05 1 406 35 GLY HA2 H 4.18 0.01 2 407 35 GLY HA3 H 3.91 0.01 2 408 35 GLY C C 173.80 0.05 1 409 36 ILE N N 121.85 0.05 1 410 36 ILE H H 6.17 0.01 1 411 36 ILE CA C 57.96 0.05 1 412 36 ILE HA H 4.38 0.01 1 413 36 ILE CB C 40.46 0.05 1 414 36 ILE HB H 1.40 0.01 1 415 36 ILE HG2 H 0.92 0.01 1 416 36 ILE CG2 C 18.06 0.05 1 417 36 ILE CG1 C 26.86 0.05 1 418 36 ILE HG12 H 1.36 0.01 2 419 36 ILE HG13 H 1.06 0.01 2 420 36 ILE HD1 H 0.74 0.01 1 421 36 ILE CD1 C 13.56 0.05 1 422 37 PRO CD C 50.86 0.05 1 423 37 PRO CA C 61.46 0.05 1 424 37 PRO HA H 4.59 0.01 1 425 37 PRO CB C 31.86 0.05 1 426 37 PRO HB2 H 2.44 0.01 2 427 37 PRO HB3 H 1.93 0.01 2 428 37 PRO CG C 28.26 0.05 1 429 37 PRO HG2 H 2.17 0.01 2 430 37 PRO HG3 H 2.05 0.01 2 431 37 PRO HD2 H 4.24 0.01 2 432 37 PRO HD3 H 3.69 0.01 2 433 38 PRO CD C 51.06 0.05 1 434 38 PRO CA C 65.96 0.05 1 435 38 PRO HA H 4.15 0.01 1 436 38 PRO CB C 32.66 0.05 1 437 38 PRO HB2 H 2.23 0.01 2 438 38 PRO HB3 H 1.99 0.01 2 439 38 PRO CG C 27.66 0.05 1 440 38 PRO HG2 H 2.16 0.01 2 441 38 PRO HG3 H 1.61 0.01 2 442 38 PRO HD2 H 3.76 0.01 2 443 38 PRO HD3 H 3.70 0.01 2 444 38 PRO C C 178.30 0.05 1 445 39 ASP N N 114.85 0.05 1 446 39 ASP H H 8.63 0.01 1 447 39 ASP CA C 55.76 0.05 1 448 39 ASP HA H 4.41 0.01 1 449 39 ASP CB C 39.86 0.05 1 450 39 ASP HB2 H 2.70 0.01 1 451 39 ASP HB3 H 2.70 0.01 1 452 39 ASP C C 176.50 0.05 1 453 40 GLN N N 117.65 0.05 1 454 40 GLN H H 7.85 0.01 1 455 40 GLN CA C 55.46 0.05 1 456 40 GLN HA H 4.41 0.01 1 457 40 GLN CB C 30.26 0.05 1 458 40 GLN HB2 H 2.44 0.01 2 459 40 GLN HB3 H 1.82 0.01 2 460 40 GLN CG C 35.46 0.05 1 461 40 GLN HG2 H 2.42 0.01 2 462 40 GLN HG3 H 2.36 0.01 2 463 40 GLN NE2 N 110.10 0.05 1 464 40 GLN HE21 H 6.71 0.01 2 465 40 GLN HE22 H 7.35 0.01 2 466 40 GLN C C 174.50 0.05 1 467 41 GLN N N 117.85 0.05 1 468 41 GLN H H 7.47 0.01 1 469 41 GLN CA C 56.36 0.05 1 470 41 GLN HA H 4.16 0.01 1 471 41 GLN CB C 31.06 0.05 1 472 41 GLN HB2 H 1.96 0.01 2 473 41 GLN HB3 H 1.80 0.01 2 474 41 GLN CG C 33.16 0.05 1 475 41 GLN HG2 H 2.51 0.01 2 476 41 GLN HG3 H 1.61 0.01 2 477 41 GLN NE2 N 104.50 0.05 1 478 41 GLN HE21 H 5.93 0.01 2 479 41 GLN HE22 H 6.45 0.01 2 480 41 GLN C C 175.90 0.05 1 481 42 ARG N N 122.75 0.05 1 482 42 ARG H H 8.31 0.01 1 483 42 ARG CA C 54.96 0.05 1 484 42 ARG HA H 4.59 0.01 1 485 42 ARG CB C 31.16 0.05 1 486 42 ARG HB2 H 1.98 0.01 2 487 42 ARG HB3 H 1.55 0.01 2 488 42 ARG CG C 27.06 0.05 1 489 42 ARG HG2 H 1.55 0.01 1 490 42 ARG HG3 H 1.55 0.01 1 491 42 ARG CD C 43.76 0.05 1 492 42 ARG HD2 H 3.08 0.01 2 493 42 ARG HD3 H 2.75 0.01 2 494 42 ARG NE N 84.00 0.05 1 495 42 ARG HE H 7.68 0.01 1 496 42 ARG CZ C 159.16 0.05 1 497 42 ARG C C 174.60 0.05 1 498 43 LEU N N 123.95 0.05 1 499 43 LEU H H 8.64 0.01 1 500 43 LEU CA C 52.86 0.05 1 501 43 LEU HA H 5.42 0.01 1 502 43 LEU CB C 45.36 0.05 1 503 43 LEU HB2 H 1.52 0.01 2 504 43 LEU HB3 H 1.14 0.01 2 505 43 LEU CG C 26.96 0.05 1 506 43 LEU HG H 1.46 0.01 1 507 43 LEU HD1 H 0.75 0.01 2 508 43 LEU HD2 H 0.80 0.01 2 509 43 LEU CD1 C 26.66 0.05 1 510 43 LEU CD2 C 24.36 0.05 1 511 43 LEU C C 175.30 0.05 1 512 44 ILE N N 123.85 0.05 1 513 44 ILE H H 9.28 0.01 1 514 44 ILE CA C 59.16 0.05 1 515 44 ILE HA H 5.11 0.01 1 516 44 ILE CB C 41.96 0.05 1 517 44 ILE HB H 1.64 0.01 1 518 44 ILE HG2 H 0.77 0.01 1 519 44 ILE CG2 C 17.76 0.05 1 520 44 ILE CG1 C 28.46 0.05 1 521 44 ILE HG12 H 1.35 0.01 2 522 44 ILE HG13 H 0.94 0.01 2 523 44 ILE HD1 H 0.69 0.01 1 524 44 ILE CD1 C 14.06 0.05 1 525 44 ILE C C 175.20 0.05 1 526 45 PHE N N 126.25 0.05 1 527 45 PHE H H 8.76 0.01 1 528 45 PHE CA C 57.66 0.05 1 529 45 PHE HA H 4.94 0.01 1 530 45 PHE CB C 44.26 0.05 1 531 45 PHE HB2 H 3.17 0.01 2 532 45 PHE HB3 H 2.72 0.01 2 533 45 PHE HD1 H 7.35 0.01 1 534 45 PHE HD2 H 7.35 0.01 1 535 45 PHE HE1 H 7.54 0.01 1 536 45 PHE HE2 H 7.54 0.01 1 537 45 PHE CD1 C 132.26 0.05 1 538 45 PHE CE1 C 132.26 0.05 1 539 45 PHE CZ C 129.96 0.05 1 540 45 PHE HZ H 7.47 0.01 1 541 45 PHE C C 173.70 0.05 1 542 46 ALA N N 132.15 0.05 1 543 46 ALA H H 8.45 0.01 1 544 46 ALA CA C 52.36 0.05 1 545 46 ALA HA H 3.73 0.01 1 546 46 ALA HB H 0.99 0.01 1 547 46 ALA CB C 16.86 0.05 1 548 46 ALA C C 176.80 0.05 1 549 47 GLY N N 103.15 0.05 1 550 47 GLY H H 8.11 0.01 1 551 47 GLY CA C 45.86 0.05 1 552 47 GLY HA2 H 3.99 0.01 2 553 47 GLY HA3 H 3.32 0.01 2 554 47 GLY C C 171.60 0.05 1 555 48 LYS N N 116.05 0.05 1 556 48 LYS H H 7.49 0.01 1 557 48 LYS CA C 53.66 0.05 1 558 48 LYS HA H 4.80 0.01 1 559 48 LYS CB C 35.06 0.05 1 560 48 LYS HB2 H 1.82 0.01 1 561 48 LYS HB3 H 1.82 0.01 1 562 48 LYS CG C 23.86 0.05 1 563 48 LYS HG2 H 1.53 0.01 1 564 48 LYS HG3 H 1.53 0.01 1 565 48 LYS CD C 28.96 0.05 1 566 48 LYS HD2 H 1.91 0.01 2 567 48 LYS HD3 H 1.86 0.01 2 568 48 LYS CE C 42.36 0.05 1 569 48 LYS HE2 H 3.24 0.01 2 570 48 LYS HE3 H 3.18 0.01 2 571 48 LYS C C 175.50 0.05 1 572 49 GLN N N 120.05 0.05 1 573 49 GLN H H 8.32 0.01 1 574 49 GLN CA C 55.76 0.05 1 575 49 GLN HA H 4.68 0.01 1 576 49 GLN CB C 29.76 0.05 1 577 49 GLN HB2 H 2.06 0.01 2 578 49 GLN HB3 H 1.97 0.01 2 579 49 GLN CG C 36.16 0.05 1 580 49 GLN HG2 H 2.41 0.01 2 581 49 GLN HG3 H 2.00 0.01 2 582 49 GLN NE2 N 111.90 0.05 1 583 49 GLN HE21 H 6.88 0.01 2 584 49 GLN HE22 H 7.58 0.01 2 585 49 GLN C C 175.90 0.05 1 586 50 LEU N N 125.65 0.05 1 587 50 LEU H H 8.71 0.01 1 588 50 LEU CA C 54.36 0.05 1 589 50 LEU HA H 4.05 0.01 1 590 50 LEU CB C 41.46 0.05 1 591 50 LEU HB2 H 1.43 0.01 2 592 50 LEU HB3 H 1.04 0.01 2 593 50 LEU CG C 25.56 0.05 1 594 50 LEU HG H 1.50 0.01 1 595 50 LEU HD1 H 0.51 0.01 2 596 50 LEU HD2 H -0.17 0.01 2 597 50 LEU CD1 C 25.86 0.05 1 598 50 LEU CD2 C 19.16 0.05 1 599 50 LEU C C 176.50 0.05 1 600 51 GLU N N 124.75 0.05 1 601 51 GLU H H 8.58 0.01 1 602 51 GLU CA C 56.16 0.05 1 603 51 GLU HA H 4.41 0.01 1 604 51 GLU CB C 31.56 0.05 1 605 51 GLU HB2 H 2.24 0.01 2 606 51 GLU HB3 H 2.03 0.01 2 607 51 GLU CG C 36.56 0.05 1 608 51 GLU HG2 H 2.48 0.01 2 609 51 GLU HG3 H 2.37 0.01 2 610 51 GLU C C 176.10 0.05 1 611 52 ASP N N 122.05 0.05 1 612 52 ASP H H 8.18 0.01 1 613 52 ASP CA C 57.06 0.05 1 614 52 ASP HA H 4.33 0.01 1 615 52 ASP CB C 40.96 0.05 1 616 52 ASP HB2 H 2.58 0.01 1 617 52 ASP HB3 H 2.58 0.01 1 618 53 GLY H H 9.01 0.01 1 619 53 GLY CA C 45.26 0.05 1 620 53 GLY HA2 H 4.20 0.01 2 621 53 GLY HA3 H 3.88 0.01 2 622 53 GLY C C 174.80 0.05 1 623 54 ARG N N 120.55 0.05 1 624 54 ARG H H 7.50 0.01 1 625 54 ARG CA C 54.46 0.05 1 626 54 ARG HA H 4.65 0.01 1 627 54 ARG CB C 32.46 0.05 1 628 54 ARG HB2 H 2.17 0.01 2 629 54 ARG HB3 H 2.02 0.01 2 630 54 ARG CG C 27.66 0.05 1 631 54 ARG HG2 H 1.80 0.01 2 632 54 ARG HG3 H 1.61 0.01 2 633 54 ARG CD C 42.86 0.05 1 634 54 ARG HD2 H 3.12 0.01 2 635 54 ARG HD3 H 3.04 0.01 2 636 54 ARG NE N 85.20 0.05 1 637 54 ARG HE H 7.02 0.01 1 638 54 ARG CZ C 159.36 0.05 1 639 54 ARG C C 175.00 0.05 1 640 55 THR N N 109.35 0.05 1 641 55 THR H H 8.83 0.01 1 642 55 THR CA C 59.56 0.05 1 643 55 THR HA H 5.21 0.01 1 644 55 THR CB C 72.16 0.05 1 645 55 THR HB H 4.57 0.01 1 646 55 THR HG2 H 1.13 0.01 1 647 55 THR CG2 C 22.36 0.05 1 648 55 THR C C 176.20 0.05 1 649 56 LEU N N 119.15 0.05 1 650 56 LEU H H 8.16 0.01 1 651 56 LEU CA C 58.56 0.05 1 652 56 LEU HA H 4.05 0.01 1 653 56 LEU CB C 40.06 0.05 1 654 56 LEU HB2 H 2.10 0.01 2 655 56 LEU HB3 H 1.21 0.01 2 656 56 LEU CG C 26.76 0.05 1 657 56 LEU HG H 1.70 0.01 1 658 56 LEU HD1 H 0.74 0.01 2 659 56 LEU HD2 H 0.61 0.01 2 660 56 LEU CD1 C 26.76 0.05 1 661 56 LEU CD2 C 23.36 0.05 1 662 56 LEU C C 180.50 0.05 1 663 57 SER N N 114.15 0.05 1 664 57 SER H H 8.51 0.01 1 665 57 SER CA C 60.76 0.05 1 666 57 SER HA H 4.25 0.01 1 667 57 SER CB C 62.46 0.05 1 668 57 SER HB2 H 3.87 0.01 2 669 57 SER HB3 H 3.75 0.01 2 670 57 SER C C 178.30 0.05 1 671 58 ASP N N 125.65 0.05 1 672 58 ASP H H 8.02 0.01 1 673 58 ASP CA C 57.26 0.05 1 674 58 ASP HA H 4.28 0.01 1 675 58 ASP CB C 40.26 0.05 1 676 58 ASP HB2 H 3.02 0.01 2 677 58 ASP HB3 H 2.30 0.01 2 678 58 ASP C C 177.30 0.05 1 679 59 TYR N N 116.75 0.05 1 680 59 TYR H H 7.27 0.01 1 681 59 TYR CA C 58.26 0.05 1 682 59 TYR HA H 4.69 0.01 1 683 59 TYR CB C 39.96 0.05 1 684 59 TYR HB2 H 3.50 0.01 2 685 59 TYR HB3 H 2.54 0.01 2 686 59 TYR HD1 H 7.24 0.01 1 687 59 TYR HD2 H 7.24 0.01 1 688 59 TYR HE1 H 6.89 0.01 1 689 59 TYR HE2 H 6.89 0.01 1 690 59 TYR CD1 C 133.36 0.05 1 691 59 TYR CE1 C 118.46 0.05 1 692 59 TYR C C 174.30 0.05 1 693 60 ASN N N 116.55 0.05 1 694 60 ASN H H 8.15 0.01 1 695 60 ASN CA C 54.16 0.05 1 696 60 ASN HA H 4.38 0.01 1 697 60 ASN CB C 37.16 0.05 1 698 60 ASN HB2 H 3.26 0.01 2 699 60 ASN HB3 H 2.93 0.01 2 700 60 ASN ND2 N 113.20 0.05 1 701 60 ASN HD21 H 7.57 0.01 2 702 60 ASN HD22 H 6.91 0.01 2 703 60 ASN C C 174.10 0.05 1 704 61 ILE N N 119.95 0.05 1 705 61 ILE H H 7.40 0.01 1 706 61 ILE CA C 62.56 0.05 1 707 61 ILE HA H 3.40 0.01 1 708 61 ILE CB C 36.66 0.05 1 709 61 ILE HB H 1.38 0.01 1 710 61 ILE HG2 H 0.47 0.01 1 711 61 ILE CG2 C 17.46 0.05 1 712 61 ILE CG1 C 28.36 0.05 1 713 61 ILE HG12 H 1.16 0.01 2 714 61 ILE HG13 H -0.40 0.01 2 715 61 ILE HD1 H 0.43 0.01 1 716 61 ILE CD1 C 14.66 0.05 1 717 61 ILE C C 174.20 0.05 1 718 62 GLN N N 126.15 0.05 1 719 62 GLN H H 7.71 0.01 1 720 62 GLN CA C 53.66 0.05 1 721 62 GLN HA H 4.50 0.01 1 722 62 GLN CB C 31.86 0.05 1 723 62 GLN HB2 H 2.22 0.01 2 724 62 GLN HB3 H 1.91 0.01 2 725 62 GLN CG C 33.56 0.05 1 726 62 GLN HG2 H 2.32 0.01 1 727 62 GLN HG3 H 2.32 0.01 1 728 62 GLN NE2 N 112.80 0.05 1 729 62 GLN HE21 H 6.90 0.01 2 730 62 GLN HE22 H 7.36 0.01 2 731 62 GLN C C 175.30 0.05 1 732 63 LYS N N 121.45 0.05 1 733 63 LYS H H 8.45 0.01 1 734 63 LYS CA C 57.96 0.05 1 735 63 LYS HA H 3.94 0.01 1 736 63 LYS CB C 32.56 0.05 1 737 63 LYS HB2 H 2.04 0.01 2 738 63 LYS HB3 H 1.89 0.01 2 739 63 LYS CG C 24.16 0.05 1 740 63 LYS HG2 H 1.48 0.01 1 741 63 LYS HG3 H 1.48 0.01 1 742 63 LYS CD C 29.76 0.05 1 743 63 LYS HD2 H 1.76 0.01 1 744 63 LYS HD3 H 1.76 0.01 1 745 63 LYS CE C 42.16 0.05 1 746 63 LYS HE2 H 3.06 0.01 1 747 63 LYS HE3 H 3.06 0.01 1 748 63 LYS C C 175.80 0.05 1 749 64 GLU N N 116.15 0.05 1 750 64 GLU H H 9.35 0.01 1 751 64 GLU CA C 58.26 0.05 1 752 64 GLU HA H 3.36 0.01 1 753 64 GLU CB C 26.06 0.05 1 754 64 GLU HB2 H 2.54 0.01 2 755 64 GLU HB3 H 2.39 0.01 2 756 64 GLU CG C 37.26 0.05 1 757 64 GLU HG2 H 2.28 0.01 2 758 64 GLU HG3 H 2.21 0.01 2 759 64 GLU C C 175.00 0.05 1 760 65 SER N N 116.25 0.05 1 761 65 SER H H 7.78 0.01 1 762 65 SER CA C 60.96 0.05 1 763 65 SER HA H 4.62 0.01 1 764 65 SER CB C 64.76 0.05 1 765 65 SER HB2 H 3.86 0.01 2 766 65 SER HB3 H 3.60 0.01 2 767 65 SER HG H 5.97 0.01 1 768 65 SER C C 171.70 0.05 1 769 66 THR N N 118.65 0.05 1 770 66 THR H H 8.71 0.01 1 771 66 THR CA C 62.06 0.05 1 772 66 THR HA H 5.24 0.01 1 773 66 THR CB C 69.86 0.05 1 774 66 THR HB H 4.06 0.01 1 775 66 THR HG2 H 0.89 0.01 1 776 66 THR CG2 C 21.46 0.05 1 777 66 THR C C 173.50 0.05 1 778 67 LEU N N 127.95 0.05 1 779 67 LEU H H 9.35 0.01 1 780 67 LEU CA C 53.76 0.05 1 781 67 LEU HA H 4.96 0.01 1 782 67 LEU CB C 43.96 0.05 1 783 67 LEU HB2 H 1.60 0.01 1 784 67 LEU HB3 H 1.60 0.01 1 785 67 LEU CG C 29.56 0.05 1 786 67 LEU HG H 1.72 0.01 1 787 67 LEU HD1 H 0.57 0.01 2 788 67 LEU HD2 H 0.64 0.01 2 789 67 LEU CD1 C 25.26 0.05 1 790 67 LEU CD2 C 24.76 0.05 1 791 67 LEU C C 175.50 0.05 1 792 68 HIS N N 118.55 0.05 1 793 68 HIS H H 9.10 0.01 1 794 68 HIS CA C 55.16 0.05 1 795 68 HIS HA H 5.45 0.01 1 796 68 HIS CD2 C 120.26 0.05 1 797 68 HIS CE1 C 137.26 0.05 1 798 68 HIS HD2 H 7.16 0.01 1 799 68 HIS HE1 H 8.76 0.01 1 800 68 HIS C C 172.60 0.05 1 801 69 LEU N N 126.55 0.05 1 802 69 LEU H H 8.50 0.01 1 803 69 LEU CA C 53.16 0.05 1 804 69 LEU HA H 5.28 0.01 1 805 69 LEU CB C 44.56 0.05 1 806 69 LEU HB2 H 1.42 0.01 2 807 69 LEU HB3 H 1.05 0.01 2 808 69 LEU CG C 27.36 0.05 1 809 69 LEU HG H 1.30 0.01 1 810 69 LEU HD1 H 0.65 0.01 2 811 69 LEU HD2 H 0.80 0.01 2 812 69 LEU CD1 C 25.76 0.05 1 813 69 LEU CD2 C 23.36 0.05 1 814 69 LEU C C 174.00 0.05 1 815 70 VAL N N 127.95 0.05 1 816 70 VAL H H 8.98 0.01 1 817 70 VAL CA C 60.76 0.05 1 818 70 VAL HA H 4.35 0.01 1 819 70 VAL CB C 34.86 0.05 1 820 70 VAL HB H 1.82 0.01 1 821 70 VAL HG1 H 1.00 0.01 2 822 70 VAL HG2 H 0.88 0.01 2 823 70 VAL CG1 C 21.26 0.05 1 824 70 VAL CG2 C 21.26 0.05 1 825 70 VAL C C 174.10 0.05 1 826 71 LEU N N 127.65 0.05 1 827 71 LEU H H 8.19 0.01 1 828 71 LEU CA C 54.26 0.05 1 829 71 LEU HA H 4.93 0.01 1 830 71 LEU CB C 42.16 0.05 1 831 71 LEU HB2 H 1.81 0.01 2 832 71 LEU HB3 H 1.46 0.01 2 833 71 LEU CG C 27.86 0.05 1 834 71 LEU HG H 1.71 0.01 1 835 71 LEU HD1 H 0.94 0.01 2 836 71 LEU HD2 H 0.82 0.01 2 837 71 LEU CD1 C 24.96 0.05 1 838 71 LEU CD2 C 24.46 0.05 1 839 71 LEU C C 176.70 0.05 1 840 72 ARG N N 119.75 0.05 1 841 72 ARG H H 8.36 0.01 1 842 72 ARG CA C 54.86 0.05 1 843 72 ARG HA H 4.57 0.01 1 844 72 ARG CB C 32.16 0.05 1 845 72 ARG HB2 H 2.00 0.01 2 846 72 ARG HB3 H 1.59 0.01 2 847 72 ARG CG C 27.86 0.05 1 848 72 ARG HG2 H 1.57 0.01 1 849 72 ARG HG3 H 1.57 0.01 1 850 72 ARG CD C 43.46 0.05 1 851 72 ARG HD2 H 3.19 0.01 1 852 72 ARG HD3 H 3.19 0.01 1 853 72 ARG NE N 84.60 0.05 1 854 72 ARG HE H 7.01 0.01 1 855 72 ARG CZ C 159.36 0.05 1 856 72 ARG C C 176.10 0.05 1 857 73 LEU N N 123.65 0.05 1 858 73 LEU H H 8.23 0.01 1 859 73 LEU CA C 56.86 0.05 1 860 73 LEU HA H 4.17 0.01 1 861 73 LEU CB C 42.26 0.05 1 862 73 LEU HB2 H 1.73 0.01 2 863 73 LEU HB3 H 1.60 0.01 2 864 73 LEU CG C 27.16 0.05 1 865 73 LEU HG H 1.77 0.01 1 866 73 LEU HD1 H 0.96 0.01 2 867 73 LEU HD2 H 0.91 0.01 2 868 73 LEU CD1 C 25.26 0.05 1 869 73 LEU CD2 C 23.86 0.05 1 870 73 LEU C C 177.10 0.05 1 871 74 ARG N N 116.15 0.05 1 872 74 ARG H H 7.70 0.01 1 873 74 ARG CA C 55.16 0.05 1 874 74 ARG HA H 4.41 0.01 1 875 74 ARG CB C 30.96 0.05 1 876 74 ARG HB2 H 1.91 0.01 2 877 74 ARG HB3 H 1.73 0.01 2 878 74 ARG CG C 27.06 0.05 1 879 74 ARG HG2 H 1.64 0.01 1 880 74 ARG HG3 H 1.64 0.01 1 881 74 ARG CD C 43.26 0.05 1 882 74 ARG HD2 H 3.19 0.01 1 883 74 ARG HD3 H 3.19 0.01 1 884 74 ARG NE N 83.60 0.05 1 885 74 ARG HE H 7.09 0.01 1 886 74 ARG CZ C 159.56 0.05 1 887 74 ARG C C 175.80 0.05 1 888 75 GLY N N 109.55 0.05 1 889 75 GLY H H 8.16 0.01 1 890 75 GLY CA C 45.16 0.05 1 891 75 GLY HA2 H 3.92 0.01 2 892 75 GLY HA3 H 3.84 0.01 2 893 75 GLY C C 173.70 0.05 1 894 76 GLY N N 115.95 0.05 1 895 76 GLY H H 8.16 0.01 1 896 76 GLY CA C 46.06 0.05 1 897 76 GLY HA2 H 3.78 0.01 2 898 76 GLY HA3 H 3.70 0.01 2 stop_ save_