data_5661 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Rapid backbone 1H, 13C, and 15N assignment of the V1 domain of human PKC iota using the new program IBIS ; _BMRB_accession_number 5661 _BMRB_flat_file_name bmr5661.str _Entry_type original _Submission_date 2003-01-15 _Accession_date 2003-01-16 _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 Roehrl Michael H.A. . 2 Hyberts Sven G. . 3 Sun Zhen-Yu J. . 4 Fields Alan P. . 5 Wagner Gerhard . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 454 "13C chemical shifts" 320 "15N chemical shifts" 102 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-06-12 original author . stop_ _Original_release_date 2003-06-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: Rapid backbone 1H, 13C, and 15N assignment of the V1 domain of human PKC iota using the new program IBIS ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Roehrl Michael H.A. . 2 Hyberts Sven G. . 3 Sun Zhen-Yu J. . 4 Fields Alan P. . 5 Wagner Gerhard . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 26 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 373 _Page_last 374 _Year 2003 _Details . loop_ _Keyword 'automated assignment' IBIS 'protein kinase c iota' 'V1 domain' stop_ save_ ################################## # Molecular system description # ################################## save_system_PKC_iota _Saveframe_category molecular_system _Mol_system_name 'PKC iota (V1 domain)' _Abbreviation_common 'PKC iota' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PKC iota V1 monomer' $PKC_iota_V1_monomer stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not reported' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PKC_iota_V1_monomer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Protein Kinase C iota (V1 domain)' _Abbreviation_common 'PKC iota V1' _Molecular_mass 13223.89 _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 118 _Mol_residue_sequence ; GPLGSMSHTVAGGGSGDHSH QVRVKAYYRGDIMITHFEPS ISFEGLCNEVRDMCSFDNEQ LFTMKWIDEEGDPCTVSSQL ELEEAFRLYELNKDSELLIH VFPCVPERPGMPCPGEDK ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 LEU 4 GLY 5 SER 6 MET 7 SER 8 HIS 9 THR 10 VAL 11 ALA 12 GLY 13 GLY 14 GLY 15 SER 16 GLY 17 ASP 18 HIS 19 SER 20 HIS 21 GLN 22 VAL 23 ARG 24 VAL 25 LYS 26 ALA 27 TYR 28 TYR 29 ARG 30 GLY 31 ASP 32 ILE 33 MET 34 ILE 35 THR 36 HIS 37 PHE 38 GLU 39 PRO 40 SER 41 ILE 42 SER 43 PHE 44 GLU 45 GLY 46 LEU 47 CYS 48 ASN 49 GLU 50 VAL 51 ARG 52 ASP 53 MET 54 CYS 55 SER 56 PHE 57 ASP 58 ASN 59 GLU 60 GLN 61 LEU 62 PHE 63 THR 64 MET 65 LYS 66 TRP 67 ILE 68 ASP 69 GLU 70 GLU 71 GLY 72 ASP 73 PRO 74 CYS 75 THR 76 VAL 77 SER 78 SER 79 GLN 80 LEU 81 GLU 82 LEU 83 GLU 84 GLU 85 ALA 86 PHE 87 ARG 88 LEU 89 TYR 90 GLU 91 LEU 92 ASN 93 LYS 94 ASP 95 SER 96 GLU 97 LEU 98 LEU 99 ILE 100 HIS 101 VAL 102 PHE 103 PRO 104 CYS 105 VAL 106 PRO 107 GLU 108 ARG 109 PRO 110 GLY 111 MET 112 PRO 113 CYS 114 PRO 115 GLY 116 GLU 117 ASP 118 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 DBJ BAG37741 "unnamed protein product [Homo sapiens]" 95.76 587 100.00 100.00 2.33e-73 DBJ BAG70257 "protein kinase C iota type [Homo sapiens]" 95.76 587 100.00 100.00 2.05e-73 DBJ BAJ20829 "protein kinase C, iota [synthetic construct]" 96.61 596 99.12 100.00 1.35e-73 EMBL CAH93307 "hypothetical protein [Pongo abelii]" 95.76 587 100.00 100.00 2.43e-73 GB AAA60171 "protein kinase C iota [Homo sapiens]" 95.76 587 100.00 100.00 2.12e-73 GB AAB17011 "protein kinase C iota [Homo sapiens]" 95.76 587 100.00 100.00 2.12e-73 GB AAH22016 "Protein kinase C, iota [Homo sapiens]" 95.76 587 100.00 100.00 1.91e-73 GB AAQ02606 "protein kinase C, iota, partial [synthetic construct]" 95.76 588 100.00 100.00 2.26e-73 GB AIC62578 "PRKCI, partial [synthetic construct]" 95.76 587 100.00 100.00 1.91e-73 REF NP_001126946 "protein kinase C iota type [Pongo abelii]" 95.76 587 100.00 100.00 2.43e-73 REF NP_002731 "protein kinase C iota type [Homo sapiens]" 96.61 596 99.12 100.00 1.35e-73 REF XP_001516677 "PREDICTED: protein kinase C iota type-like, partial [Ornithorhynchus anatinus]" 74.58 201 100.00 100.00 2.47e-56 REF XP_002716448 "PREDICTED: protein kinase C iota type isoform X2 [Oryctolagus cuniculus]" 96.61 596 98.25 100.00 1.19e-72 REF XP_002759436 "PREDICTED: protein kinase C iota type [Callithrix jacchus]" 96.61 596 99.12 100.00 1.79e-73 SP P41743 "RecName: Full=Protein kinase C iota type; AltName: Full=Atypical protein kinase C-lambda/iota; Short=PRKC-lambda/iota; Short=aP" 96.61 596 99.12 100.00 1.35e-73 SP Q5R4K9 "RecName: Full=Protein kinase C iota type; AltName: Full=nPKC-iota [Pongo abelii]" 96.61 596 99.12 100.00 1.59e-73 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PKC_iota_V1_monomer 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 _Details $PKC_iota_V1_monomer 'recombinant technology' . . . . . 'Produced as a GST fusion protein.' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_PKC_iota_V1_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PKC_iota_V1_monomer 1.0 mM '[U-13C; U-15N]' Tris-HCl 20 mM . NaCl 150 mM . CaCl2 1 mM . DTT 1 mM . stop_ save_ save_PKC_iota_V1_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PKC_iota_V1_monomer 1.0 mM [U-15N] Tris-HCl 20 mM . NaCl 150 mM . CaCl2 1 mM . DTT 1 mM . stop_ save_ ############################ # Computer software used # ############################ save_Prosa _Saveframe_category software _Name PROSA _Version 3.7 loop_ _Task 'data processing' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.13 loop_ _Task 'data visualization' stop_ _Details . save_ save_IBIS _Saveframe_category software _Name IBIS _Version . loop_ _Task 'semi-automated iterative assignment' stop_ _Details ; New in-house developed software for semi-automated iterative resonance assignment. ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_HN(CA)CB_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CB _Sample_label . save_ save_HN(COCA)CB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HN(COCA)CB _Sample_label . save_ save_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HN(CA)CO_7 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label . save_ save_(H)CC(CO)NH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CC(CO)NH-TOCSY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details 'Both spectrometers are equipped with triple resonance CryoProbes.' save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details 'Both spectrometers are equipped with triple resonance CryoProbes.' save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details 'Both spectrometers are equipped with triple resonance CryoProbes.' save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CB _BMRB_pulse_sequence_accession_number . _Details 'Both spectrometers are equipped with triple resonance CryoProbes.' save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HN(COCA)CB _BMRB_pulse_sequence_accession_number . _Details 'Both spectrometers are equipped with triple resonance CryoProbes.' save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details 'Both spectrometers are equipped with triple resonance CryoProbes.' save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _BMRB_pulse_sequence_accession_number . _Details 'Both spectrometers are equipped with triple resonance CryoProbes.' save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CC(CO)NH-TOCSY _BMRB_pulse_sequence_accession_number . _Details 'Both spectrometers are equipped with triple resonance CryoProbes.' save_ ####################### # Sample conditions # ####################### save_Condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 . M pH 7.4 0.1 n/a temperature 298 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_Shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $PKC_iota_V1_sample_1 $PKC_iota_V1_sample_2 stop_ _Sample_conditions_label $Condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'PKC iota V1 monomer' _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 . 2 PRO CA C 63.08 0.02 1 2 . 2 PRO CB C 32.51 0.02 1 3 . 2 PRO CG C 27.37 0.02 1 4 . 2 PRO CD C 49.82 0.02 1 5 . 2 PRO HA H 4.44 0.02 1 6 . 2 PRO HB2 H 2.27 0.02 2 7 . 2 PRO HG2 H 1.97 0.02 2 8 . 2 PRO HD2 H 3.54 0.02 2 9 . 3 LEU CA C 55.36 0.02 1 10 . 3 LEU CB C 42.17 0.02 1 11 . 3 LEU CG C 27.45 0.02 1 12 . 3 LEU CD1 C 24.98 0.02 1 13 . 3 LEU CD2 C 23.80 0.02 1 14 . 3 LEU H H 8.51 0.02 1 15 . 3 LEU HA H 4.31 0.02 1 16 . 3 LEU HB2 H 1.61 0.02 2 17 . 3 LEU HD2 H 0.85 0.02 2 18 . 3 LEU N N 122.27 0.02 1 19 . 4 GLY CA C 45.15 0.02 1 20 . 4 GLY H H 8.41 0.02 1 21 . 4 GLY N N 109.73 0.02 1 22 . 7 SER CA C 63.15 0.02 1 23 . 7 SER HA H 4.71 0.02 1 24 . 7 SER HB2 H 3.75 0.02 2 25 . 8 HIS CA C 56.40 0.02 1 26 . 8 HIS CB C 31.19 0.02 1 27 . 8 HIS H H 8.67 0.02 1 28 . 8 HIS HA H 4.66 0.02 1 29 . 8 HIS HB2 H 3.06 0.02 2 30 . 8 HIS N N 121.77 0.02 1 31 . 9 THR CA C 61.84 0.02 1 32 . 9 THR CB C 70.24 0.02 1 33 . 9 THR CG2 C 21.72 0.02 1 34 . 9 THR H H 8.03 0.02 1 35 . 9 THR HA H 4.30 0.02 1 36 . 9 THR HB H 4.11 0.02 1 37 . 9 THR HG2 H 1.08 0.02 1 38 . 9 THR N N 115.56 0.02 1 39 . 10 VAL CA C 62.10 0.02 1 40 . 10 VAL CB C 32.88 0.02 1 41 . 10 VAL CG1 C 21.42 0.02 1 42 . 10 VAL CG2 C 20.80 0.02 1 43 . 10 VAL H H 8.12 0.02 1 44 . 10 VAL HA H 4.08 0.02 1 45 . 10 VAL HB H 2.03 0.02 1 46 . 10 VAL HG1 H 0.88 0.02 1 47 . 10 VAL HG2 H 0.88 0.02 1 48 . 10 VAL N N 122.42 0.02 1 49 . 11 ALA CA C 52.54 0.02 1 50 . 11 ALA CB C 19.10 0.02 1 51 . 11 ALA H H 8.42 0.02 1 52 . 11 ALA HA H 4.29 0.02 1 53 . 11 ALA HB H 1.34 0.02 1 54 . 11 ALA N N 127.88 0.02 1 55 . 12 GLY CA C 45.16 0.02 1 56 . 12 GLY H H 8.39 0.02 1 57 . 12 GLY HA2 H 3.97 0.02 1 58 . 12 GLY N N 108.74 0.02 1 59 . 13 GLY CA C 45.31 0.02 1 60 . 13 GLY H H 8.36 0.02 1 61 . 13 GLY HA2 H 3.95 0.02 1 62 . 13 GLY N N 108.82 0.02 1 63 . 14 GLY CA C 44.99 0.02 1 64 . 14 GLY H H 8.31 0.02 1 65 . 14 GLY N N 108.62 0.02 1 66 . 15 SER CA C 58.86 0.02 1 67 . 15 SER HA H 4.43 0.02 1 68 . 16 GLY CA C 45.21 0.02 1 69 . 16 GLY H H 8.45 0.02 1 70 . 16 GLY N N 110.70 0.02 1 71 . 20 HIS CA C 55.95 0.02 1 72 . 20 HIS CB C 30.67 0.02 1 73 . 20 HIS HA H 4.66 0.02 1 74 . 20 HIS HB2 H 3.07 0.02 2 75 . 20 HIS HB3 H 2.89 0.02 2 76 . 21 GLN CA C 55.33 0.02 1 77 . 21 GLN CB C 31.48 0.02 1 78 . 21 GLN CG C 34.52 0.02 1 79 . 21 GLN H H 7.84 0.02 1 80 . 21 GLN HA H 4.37 0.02 1 81 . 21 GLN HG2 H 1.99 0.02 2 82 . 21 GLN N N 118.52 0.02 1 83 . 22 VAL CA C 61.68 0.02 1 84 . 22 VAL CB C 32.96 0.02 1 85 . 22 VAL CG1 C 20.38 0.02 1 86 . 22 VAL CG2 C 19.93 0.02 1 87 . 22 VAL H H 8.94 0.02 1 88 . 22 VAL HA H 3.72 0.02 1 89 . 22 VAL HB H 1.48 0.02 1 90 . 22 VAL HG1 H 0.23 0.02 2 91 . 22 VAL HG2 H -0.10 0.02 2 92 . 22 VAL N N 122.61 0.02 1 93 . 23 ARG CA C 55.84 0.02 1 94 . 23 ARG CB C 30.89 0.02 1 95 . 23 ARG CG C 28.26 0.02 1 96 . 23 ARG CD C 44.02 0.02 1 97 . 23 ARG H H 7.86 0.02 1 98 . 23 ARG HA H 4.17 0.02 1 99 . 23 ARG HB2 H 2.11 0.02 2 100 . 23 ARG HB3 H 1.70 0.02 2 101 . 23 ARG HG2 H 1.15 0.02 2 102 . 23 ARG HD2 H 3.27 0.02 2 103 . 23 ARG N N 128.37 0.02 1 104 . 24 VAL CA C 60.36 0.02 1 105 . 24 VAL CB C 34.50 0.02 1 106 . 24 VAL CG1 C 22.63 0.02 1 107 . 24 VAL CG2 C 20.90 0.02 1 108 . 24 VAL H H 8.51 0.02 1 109 . 24 VAL HA H 4.75 0.02 1 110 . 24 VAL HB H 1.48 0.02 1 111 . 24 VAL HG1 H 0.73 0.02 2 112 . 24 VAL HG2 H 0.68 0.02 2 113 . 24 VAL N N 127.56 0.02 1 114 . 25 LYS CA C 54.38 0.02 1 115 . 25 LYS CB C 34.92 0.02 1 116 . 25 LYS CG C 25.60 0.02 1 117 . 25 LYS CD C 29.72 0.02 1 118 . 25 LYS CE C 42.06 0.02 1 119 . 25 LYS H H 8.68 0.02 1 120 . 25 LYS HA H 4.72 0.02 1 121 . 25 LYS HB2 H 1.49 0.02 2 122 . 25 LYS HG2 H 0.70 0.02 2 123 . 25 LYS HD2 H 1.56 0.02 2 124 . 25 LYS HD3 H 1.46 0.02 2 125 . 25 LYS HE2 H 2.96 0.02 2 126 . 25 LYS N N 127.69 0.02 1 127 . 26 ALA CA C 48.93 0.02 1 128 . 26 ALA CB C 20.06 0.02 1 129 . 26 ALA H H 9.19 0.02 1 130 . 26 ALA N N 127.29 0.02 1 131 . 27 TYR CA C 56.18 0.02 1 132 . 27 TYR CB C 40.32 0.02 1 133 . 27 TYR H H 9.02 0.02 1 134 . 27 TYR HA H 5.04 0.02 1 135 . 27 TYR HB2 H 2.61 0.02 2 136 . 27 TYR HB3 H 2.38 0.02 2 137 . 27 TYR N N 122.06 0.02 1 138 . 28 TYR CA C 56.30 0.02 1 139 . 28 TYR CB C 41.09 0.02 1 140 . 28 TYR H H 8.37 0.02 1 141 . 28 TYR HA H 4.93 0.02 1 142 . 28 TYR HB2 H 2.81 0.02 2 143 . 28 TYR HB3 H 2.46 0.02 2 144 . 28 TYR N N 122.86 0.02 1 145 . 29 ARG CA C 56.93 0.02 1 146 . 29 ARG CB C 28.54 0.02 1 147 . 29 ARG CG C 27.41 0.02 1 148 . 29 ARG CD C 44.18 0.02 1 149 . 29 ARG H H 9.25 0.02 1 150 . 29 ARG HA H 3.60 0.02 1 151 . 29 ARG HB2 H 1.66 0.02 2 152 . 29 ARG HB3 H 1.59 0.02 2 153 . 29 ARG HG2 H 1.13 0.02 2 154 . 29 ARG HG3 H 0.72 0.02 2 155 . 29 ARG HD2 H 2.95 0.02 2 156 . 29 ARG HD3 H 2.87 0.02 2 157 . 29 ARG N N 127.46 0.02 1 158 . 30 GLY CA C 45.23 0.02 1 159 . 30 GLY H H 7.93 0.02 1 160 . 30 GLY HA2 H 4.09 0.02 1 161 . 30 GLY HA3 H 3.59 0.02 1 162 . 30 GLY N N 105.72 0.02 1 163 . 31 ASP CA C 53.38 0.02 1 164 . 31 ASP CB C 42.83 0.02 1 165 . 31 ASP H H 7.97 0.02 1 166 . 31 ASP HA H 4.83 0.02 1 167 . 31 ASP HB2 H 2.63 0.02 2 168 . 31 ASP HB3 H 2.57 0.02 2 169 . 31 ASP N N 121.74 0.02 1 170 . 32 ILE CA C 60.20 0.02 1 171 . 32 ILE CB C 40.18 0.02 1 172 . 32 ILE CG1 C 27.59 0.02 1 173 . 32 ILE CG2 C 17.95 0.02 1 174 . 32 ILE CD1 C 14.09 0.02 1 175 . 32 ILE H H 8.12 0.02 1 176 . 32 ILE HA H 4.58 0.02 1 177 . 32 ILE HB H 1.41 0.02 1 178 . 32 ILE HG12 H 1.25 0.02 2 179 . 32 ILE HG13 H 0.38 0.02 2 180 . 32 ILE HG2 H 0.41 0.02 1 181 . 32 ILE HD1 H 0.69 0.02 1 182 . 32 ILE N N 120.40 0.02 1 183 . 33 MET CA C 54.43 0.02 1 184 . 33 MET CB C 35.53 0.02 1 185 . 33 MET CG C 32.37 0.02 1 186 . 33 MET CE C 16.52 0.02 1 187 . 33 MET H H 9.21 0.02 1 188 . 33 MET HA H 4.57 0.02 1 189 . 33 MET HB2 H 1.96 0.02 2 190 . 33 MET HB3 H 1.76 0.02 2 191 . 33 MET HG2 H 2.53 0.02 2 192 . 33 MET HG3 H 2.21 0.02 2 193 . 33 MET N N 128.44 0.02 1 194 . 34 ILE CA C 59.24 0.02 1 195 . 34 ILE CB C 39.29 0.02 1 196 . 34 ILE CG1 C 27.89 0.02 1 197 . 34 ILE CG2 C 17.58 0.02 1 198 . 34 ILE CD1 C 13.13 0.02 1 199 . 34 ILE H H 8.35 0.02 1 200 . 34 ILE HA H 5.00 0.02 1 201 . 34 ILE HB H 1.61 0.02 1 202 . 34 ILE HG12 H 1.38 0.02 2 203 . 34 ILE HG13 H 0.96 0.02 2 204 . 34 ILE HG2 H 0.63 0.02 1 205 . 34 ILE HD1 H 0.71 0.02 1 206 . 34 ILE N N 122.00 0.02 1 207 . 35 THR CA C 59.35 0.02 1 208 . 35 THR CB C 69.72 0.02 1 209 . 35 THR CG2 C 19.78 0.02 1 210 . 35 THR H H 8.74 0.02 1 211 . 35 THR HA H 4.43 0.02 1 212 . 35 THR HB H 3.81 0.02 1 213 . 35 THR HG2 H 0.50 0.02 1 214 . 35 THR N N 122.21 0.02 1 215 . 36 HIS CA C 54.90 0.02 1 216 . 36 HIS CB C 32.96 0.02 1 217 . 36 HIS H H 7.77 0.02 1 218 . 36 HIS HA H 5.35 0.02 1 219 . 36 HIS HB2 H 2.70 0.02 2 220 . 36 HIS HB3 H 2.56 0.02 2 221 . 36 HIS N N 118.43 0.02 1 222 . 37 PHE CA C 54.94 0.02 1 223 . 37 PHE CB C 43.12 0.02 1 224 . 37 PHE H H 8.72 0.02 1 225 . 37 PHE HA H 5.14 0.02 1 226 . 37 PHE HB2 H 3.37 0.02 2 227 . 37 PHE HB3 H 2.45 0.02 2 228 . 37 PHE N N 117.89 0.02 1 229 . 38 GLU CA C 54.55 0.02 1 230 . 38 GLU CB C 29.74 0.02 1 231 . 38 GLU H H 9.03 0.02 1 232 . 38 GLU N N 122.10 0.02 1 233 . 39 PRO CA C 63.98 0.02 1 234 . 39 PRO CB C 31.34 0.02 1 235 . 39 PRO CG C 27.85 0.02 1 236 . 39 PRO CD C 50.88 0.02 1 237 . 39 PRO HA H 3.98 0.02 1 238 . 39 PRO HB2 H 1.94 0.02 2 239 . 39 PRO HD2 H 3.83 0.02 2 240 . 39 PRO HD3 H 3.71 0.02 2 241 . 40 SER CA C 56.90 0.02 1 242 . 40 SER CB C 63.39 0.02 1 243 . 40 SER H H 7.19 0.02 1 244 . 40 SER HA H 4.39 0.02 1 245 . 40 SER HB2 H 4.10 0.02 2 246 . 40 SER HB3 H 3.72 0.02 2 247 . 40 SER N N 108.89 0.02 1 248 . 41 ILE CA C 61.74 0.02 1 249 . 41 ILE CB C 39.00 0.02 1 250 . 41 ILE CG1 C 28.59 0.02 1 251 . 41 ILE CG2 C 16.96 0.02 1 252 . 41 ILE CD1 C 14.54 0.02 1 253 . 41 ILE H H 7.55 0.02 1 254 . 41 ILE HA H 4.08 0.02 1 255 . 41 ILE HB H 2.03 0.02 1 256 . 41 ILE HG12 H 1.60 0.02 2 257 . 41 ILE HG13 H 1.38 0.02 2 258 . 41 ILE HG2 H 0.79 0.02 1 259 . 41 ILE HD1 H 0.57 0.02 1 260 . 41 ILE N N 124.50 0.02 1 261 . 42 SER CA C 56.36 0.02 1 262 . 42 SER CB C 66.26 0.02 1 263 . 42 SER H H 7.98 0.02 1 264 . 42 SER HA H 4.84 0.02 1 265 . 42 SER HB2 H 4.40 0.02 2 266 . 42 SER HB3 H 4.04 0.02 2 267 . 42 SER N N 119.39 0.02 1 268 . 43 PHE CA C 62.07 0.02 1 269 . 43 PHE CB C 39.21 0.02 1 270 . 43 PHE H H 9.27 0.02 1 271 . 43 PHE HA H 3.94 0.02 1 272 . 43 PHE HB2 H 2.93 0.02 2 273 . 43 PHE HB3 H 2.76 0.02 2 274 . 43 PHE N N 121.97 0.02 1 275 . 44 GLU CA C 60.07 0.02 1 276 . 44 GLU CB C 29.27 0.02 1 277 . 44 GLU CG C 36.75 0.02 1 278 . 44 GLU H H 8.92 0.02 1 279 . 44 GLU HA H 3.72 0.02 1 280 . 44 GLU HB2 H 2.02 0.02 2 281 . 44 GLU HB3 H 1.88 0.02 2 282 . 44 GLU HG2 H 2.30 0.02 2 283 . 44 GLU N N 119.63 0.02 1 284 . 45 GLY CA C 46.69 0.02 1 285 . 45 GLY H H 8.27 0.02 1 286 . 45 GLY HA2 H 3.74 0.02 1 287 . 45 GLY HA3 H 3.64 0.02 1 288 . 45 GLY N N 109.22 0.02 1 289 . 46 LEU CA C 58.61 0.02 1 290 . 46 LEU CB C 41.21 0.02 1 291 . 46 LEU CG C 27.42 0.02 1 292 . 46 LEU CD1 C 26.75 0.02 1 293 . 46 LEU CD2 C 25.06 0.02 1 294 . 46 LEU H H 8.56 0.02 1 295 . 46 LEU HA H 3.66 0.02 1 296 . 46 LEU HB2 H 1.73 0.02 2 297 . 46 LEU HB3 H 1.07 0.02 2 298 . 46 LEU HG H 1.25 0.02 1 299 . 46 LEU HD1 H 0.67 0.02 2 300 . 46 LEU HD2 H 0.40 0.02 2 301 . 46 LEU N N 125.39 0.02 1 302 . 47 CYS CA C 64.77 0.02 1 303 . 47 CYS CB C 26.77 0.02 1 304 . 47 CYS H H 8.11 0.02 1 305 . 47 CYS HA H 3.84 0.02 1 306 . 47 CYS HB2 H 2.89 0.02 2 307 . 47 CYS HB3 H 2.48 0.02 2 308 . 47 CYS N N 116.23 0.02 1 309 . 48 ASN CA C 55.98 0.02 1 310 . 48 ASN CB C 37.67 0.02 1 311 . 48 ASN H H 8.06 0.02 1 312 . 48 ASN HA H 4.37 0.02 1 313 . 48 ASN HB2 H 2.90 0.02 2 314 . 48 ASN N N 117.75 0.02 1 315 . 49 GLU CA C 59.02 0.02 1 316 . 49 GLU CB C 29.35 0.02 1 317 . 49 GLU CG C 35.59 0.02 1 318 . 49 GLU H H 7.91 0.02 1 319 . 49 GLU N N 120.62 0.02 1 320 . 50 VAL CA C 66.87 0.02 1 321 . 50 VAL CB C 31.63 0.02 1 322 . 50 VAL CG1 C 23.53 0.02 1 323 . 50 VAL CG2 C 22.86 0.02 1 324 . 50 VAL H H 8.56 0.02 1 325 . 50 VAL HA H 3.47 0.02 1 326 . 50 VAL HB H 2.03 0.02 1 327 . 50 VAL HG1 H 0.91 0.02 2 328 . 50 VAL HG2 H 0.39 0.02 2 329 . 50 VAL N N 121.15 0.02 1 330 . 51 ARG CA C 60.25 0.02 1 331 . 51 ARG CB C 29.93 0.02 1 332 . 51 ARG CG C 28.95 0.02 1 333 . 51 ARG CD C 43.87 0.02 1 334 . 51 ARG H H 8.41 0.02 1 335 . 51 ARG HA H 3.50 0.02 1 336 . 51 ARG HG2 H 1.85 0.02 2 337 . 51 ARG HG3 H 1.99 0.02 2 338 . 51 ARG HD2 H 3.32 0.02 2 339 . 51 ARG HD3 H 3.25 0.02 2 340 . 51 ARG N N 119.19 0.02 1 341 . 52 ASP CA C 57.06 0.02 1 342 . 52 ASP CB C 41.13 0.02 1 343 . 52 ASP H H 7.38 0.02 1 344 . 52 ASP HA H 4.39 0.02 1 345 . 52 ASP HB2 H 2.69 0.02 2 346 . 52 ASP N N 117.40 0.02 1 347 . 53 MET CA C 59.16 0.02 1 348 . 53 MET CB C 34.56 0.02 1 349 . 53 MET CG C 31.80 0.02 1 350 . 53 MET H H 8.44 0.02 1 351 . 53 MET HA H 3.90 0.02 1 352 . 53 MET HB2 H 2.14 0.02 2 353 . 53 MET HB3 H 2.04 0.02 2 354 . 53 MET HG2 H 2.65 0.02 2 355 . 53 MET HG3 H 2.50 0.02 2 356 . 53 MET N N 120.17 0.02 1 357 . 54 CYS CA C 59.46 0.02 1 358 . 54 CYS CB C 26.40 0.02 1 359 . 54 CYS H H 7.43 0.02 1 360 . 54 CYS HA H 3.72 0.02 1 361 . 54 CYS N N 113.24 0.02 1 362 . 55 SER CA C 58.48 0.02 1 363 . 55 SER CB C 61.22 0.02 1 364 . 55 SER H H 7.40 0.02 1 365 . 55 SER HA H 3.95 0.02 1 366 . 55 SER HB2 H 4.03 0.02 2 367 . 55 SER HB3 H 3.89 0.02 2 368 . 55 SER N N 112.40 0.02 1 369 . 56 PHE CA C 53.53 0.02 1 370 . 56 PHE CB C 39.51 0.02 1 371 . 56 PHE H H 8.01 0.02 1 372 . 56 PHE HA H 5.07 0.02 1 373 . 56 PHE HB2 H 3.30 0.02 2 374 . 56 PHE HB3 H 2.75 0.02 2 375 . 56 PHE N N 117.22 0.02 1 376 . 57 ASP CA C 53.37 0.02 1 377 . 57 ASP CB C 41.50 0.02 1 378 . 57 ASP H H 8.57 0.02 1 379 . 57 ASP HA H 4.67 0.02 1 380 . 57 ASP HB2 H 2.95 0.02 2 381 . 57 ASP HB3 H 2.75 0.02 2 382 . 57 ASP N N 120.72 0.02 1 383 . 58 ASN CA C 55.83 0.02 1 384 . 58 ASN CB C 38.92 0.02 1 385 . 58 ASN H H 8.62 0.02 1 386 . 58 ASN HB2 H 2.78 0.02 2 387 . 58 ASN N N 116.92 0.02 1 388 . 59 GLU CA C 56.39 0.02 1 389 . 59 GLU CB C 30.01 0.02 1 390 . 59 GLU CG C 36.98 0.02 1 391 . 59 GLU H H 8.46 0.02 1 392 . 59 GLU HA H 4.23 0.02 1 393 . 59 GLU HB2 H 2.14 0.02 2 394 . 59 GLU HB3 H 1.90 0.02 2 395 . 59 GLU HG2 H 2.19 0.02 2 396 . 59 GLU N N 116.49 0.02 1 397 . 60 GLN CA C 56.07 0.02 1 398 . 60 GLN CB C 30.41 0.02 1 399 . 60 GLN CG C 32.89 0.02 1 400 . 60 GLN H H 7.51 0.02 1 401 . 60 GLN HA H 4.02 0.02 1 402 . 60 GLN HB2 H 2.07 0.02 2 403 . 60 GLN HG2 H 1.80 0.02 2 404 . 60 GLN HG3 H 1.54 0.02 2 405 . 60 GLN N N 120.31 0.02 1 406 . 61 LEU CA C 54.14 0.02 1 407 . 61 LEU CB C 42.64 0.02 1 408 . 61 LEU CG C 26.86 0.02 1 409 . 61 LEU CD1 C 25.40 0.02 1 410 . 61 LEU CD2 C 23.13 0.02 1 411 . 61 LEU H H 8.69 0.02 1 412 . 61 LEU HA H 4.59 0.02 1 413 . 61 LEU HB2 H 1.69 0.02 2 414 . 61 LEU HB3 H 1.43 0.02 2 415 . 61 LEU HG H 1.66 0.02 1 416 . 61 LEU HD1 H 0.86 0.02 2 417 . 61 LEU HD2 H 0.79 0.02 2 418 . 61 LEU N N 127.77 0.02 1 419 . 62 PHE CA C 56.30 0.02 1 420 . 62 PHE CB C 41.50 0.02 1 421 . 62 PHE H H 8.13 0.02 1 422 . 62 PHE HA H 5.32 0.02 1 423 . 62 PHE HB2 H 2.81 0.02 2 424 . 62 PHE HB3 H 2.58 0.02 2 425 . 62 PHE N N 118.05 0.02 1 426 . 63 THR CA C 60.34 0.02 1 427 . 63 THR CB C 72.08 0.02 1 428 . 63 THR CG2 C 22.40 0.02 1 429 . 63 THR H H 9.28 0.02 1 430 . 63 THR HA H 4.71 0.02 1 431 . 63 THR HB H 4.14 0.02 1 432 . 63 THR HG2 H 1.21 0.02 1 433 . 63 THR N N 114.75 0.02 1 434 . 64 MET CA C 54.49 0.02 1 435 . 64 MET CB C 38.04 0.02 1 436 . 64 MET CG C 33.00 0.02 1 437 . 64 MET H H 9.03 0.02 1 438 . 64 MET HA H 5.76 0.02 1 439 . 64 MET HB2 H 2.50 0.02 2 440 . 64 MET HB3 H 1.93 0.02 2 441 . 64 MET HG2 H 2.73 0.02 2 442 . 64 MET HG3 H 2.49 0.02 2 443 . 64 MET N N 121.77 0.02 1 444 . 65 LYS CA C 54.31 0.02 1 445 . 65 LYS CB C 37.01 0.02 1 446 . 65 LYS CG C 25.84 0.02 1 447 . 65 LYS CD C 30.25 0.02 1 448 . 65 LYS CE C 42.23 0.02 1 449 . 65 LYS H H 9.20 0.02 1 450 . 65 LYS HA H 5.42 0.02 1 451 . 65 LYS HB2 H 1.77 0.02 2 452 . 65 LYS HB3 H 1.62 0.02 2 453 . 65 LYS HG2 H 1.50 0.02 2 454 . 65 LYS HG3 H 1.41 0.02 2 455 . 65 LYS HD2 H 1.51 0.02 2 456 . 65 LYS HD3 H 1.41 0.02 2 457 . 65 LYS HE2 H 2.71 0.02 2 458 . 65 LYS HE3 H 2.60 0.02 2 459 . 65 LYS N N 119.87 0.02 1 460 . 66 TRP HE1 H 10.16 0.02 1 461 . 66 TRP CA C 54.48 0.02 1 462 . 66 TRP CB C 30.82 0.02 1 463 . 66 TRP NE1 N 129.58 0.02 1 464 . 66 TRP H H 9.55 0.02 1 465 . 66 TRP HA H 5.95 0.02 1 466 . 66 TRP HB2 H 3.43 0.02 2 467 . 66 TRP HB3 H 2.96 0.02 2 468 . 66 TRP N N 123.74 0.02 1 469 . 67 ILE CA C 58.45 0.02 1 470 . 67 ILE CB C 36.27 0.02 1 471 . 67 ILE CG1 C 26.82 0.02 1 472 . 67 ILE CG2 C 17.29 0.02 1 473 . 67 ILE H H 8.25 0.02 1 474 . 67 ILE HA H 4.20 0.02 1 475 . 67 ILE HB H 2.02 0.02 1 476 . 67 ILE HG12 H 1.27 0.02 2 477 . 67 ILE HG13 H 1.10 0.02 2 478 . 67 ILE HG2 H 0.79 0.02 1 479 . 67 ILE HD1 H 0.24 0.02 1 480 . 67 ILE N N 122.85 0.02 1 481 . 68 ASP CA C 52.75 0.02 1 482 . 68 ASP CB C 41.13 0.02 1 483 . 68 ASP H H 8.03 0.02 1 484 . 68 ASP HA H 4.43 0.02 1 485 . 68 ASP HB2 H 3.10 0.02 2 486 . 68 ASP HB3 H 2.19 0.02 2 487 . 68 ASP N N 128.29 0.02 1 488 . 69 GLU CA C 58.70 0.02 1 489 . 69 GLU CB C 29.49 0.02 1 490 . 69 GLU CG C 36.41 0.02 1 491 . 69 GLU H H 8.75 0.02 1 492 . 69 GLU HA H 4.13 0.02 1 493 . 69 GLU HB2 H 2.13 0.02 2 494 . 69 GLU HG2 H 2.33 0.02 2 495 . 69 GLU N N 117.02 0.02 1 496 . 70 GLU CA C 55.70 0.02 1 497 . 70 GLU CB C 29.86 0.02 1 498 . 70 GLU CG C 36.69 0.02 1 499 . 70 GLU H H 8.02 0.02 1 500 . 70 GLU HA H 4.34 0.02 1 501 . 70 GLU HB2 H 2.18 0.02 2 502 . 70 GLU HB3 H 1.98 0.02 2 503 . 70 GLU HG2 H 2.26 0.02 2 504 . 70 GLU HG3 H 2.15 0.02 2 505 . 70 GLU N N 118.19 0.02 1 506 . 71 GLY CA C 44.80 0.02 1 507 . 71 GLY H H 8.16 0.02 1 508 . 71 GLY HA2 H 4.11 0.02 1 509 . 71 GLY HA3 H 3.40 0.02 1 510 . 71 GLY N N 108.53 0.02 1 511 . 72 ASP CA C 52.16 0.02 1 512 . 72 ASP CB C 40.91 0.02 1 513 . 72 ASP H H 8.42 0.02 1 514 . 72 ASP N N 123.92 0.02 1 515 . 73 PRO CA C 61.95 0.02 1 516 . 73 PRO CB C 32.74 0.02 1 517 . 73 PRO CG C 27.45 0.02 1 518 . 73 PRO CD C 50.86 0.02 1 519 . 73 PRO HA H 4.63 0.02 1 520 . 73 PRO HB2 H 0.80 0.02 2 521 . 73 PRO HB3 H 0.69 0.02 2 522 . 73 PRO HG2 H 2.07 0.02 2 523 . 73 PRO HD2 H 3.93 0.02 2 524 . 73 PRO HD3 H 3.63 0.02 2 525 . 74 CYS CA C 57.62 0.02 1 526 . 74 CYS CB C 29.17 0.02 1 527 . 74 CYS H H 9.28 0.02 1 528 . 74 CYS HA H 4.59 0.02 1 529 . 74 CYS HB2 H 2.41 0.02 2 530 . 74 CYS HB3 H 1.98 0.02 2 531 . 74 CYS N N 124.93 0.02 1 532 . 75 THR CA C 64.44 0.02 1 533 . 75 THR CB C 69.62 0.02 1 534 . 75 THR CG2 C 22.76 0.02 1 535 . 75 THR H H 8.81 0.02 1 536 . 75 THR HA H 4.42 0.02 1 537 . 75 THR HB H 4.11 0.02 1 538 . 75 THR HG2 H 1.28 0.02 1 539 . 75 THR N N 121.59 0.02 1 540 . 76 VAL CA C 61.48 0.02 1 541 . 76 VAL CB C 32.51 0.02 1 542 . 76 VAL CG1 C 21.52 0.02 1 543 . 76 VAL CG2 C 21.39 0.02 1 544 . 76 VAL H H 8.31 0.02 1 545 . 76 VAL HA H 4.35 0.02 1 546 . 76 VAL HB H 2.12 0.02 1 547 . 76 VAL HG1 H 0.91 0.02 1 548 . 76 VAL HG2 H 0.91 0.02 1 549 . 76 VAL N N 123.39 0.02 1 550 . 77 SER CA C 57.80 0.02 1 551 . 77 SER CB C 65.57 0.02 1 552 . 77 SER H H 9.33 0.02 1 553 . 77 SER HA H 4.64 0.02 1 554 . 77 SER HB2 H 3.97 0.02 2 555 . 77 SER HB3 H 3.72 0.02 2 556 . 77 SER N N 121.71 0.02 1 557 . 78 SER CA C 55.84 0.02 1 558 . 78 SER CB C 66.63 0.02 1 559 . 78 SER H H 7.12 0.02 1 560 . 78 SER N N 115.23 0.02 1 561 . 79 GLN CA C 58.77 0.02 1 562 . 79 GLN CB C 29.35 0.02 1 563 . 79 GLN CG C 32.33 0.02 1 564 . 79 GLN H H 8.89 0.02 1 565 . 79 GLN N N 120.89 0.02 1 566 . 80 LEU CA C 58.21 0.02 1 567 . 80 LEU CB C 42.26 0.02 1 568 . 80 LEU CG C 27.48 0.02 1 569 . 80 LEU CD1 C 24.88 0.02 1 570 . 80 LEU CD2 C 24.35 0.02 1 571 . 80 LEU H H 8.01 0.02 1 572 . 80 LEU HA H 4.05 0.02 1 573 . 80 LEU HB2 H 1.60 0.02 2 574 . 80 LEU HB3 H 1.49 0.02 2 575 . 80 LEU HD1 H 0.96 0.02 2 576 . 80 LEU HD2 H 0.85 0.02 2 577 . 80 LEU N N 118.25 0.02 1 578 . 81 GLU CA C 58.88 0.02 1 579 . 81 GLU CB C 30.38 0.02 1 580 . 81 GLU CG C 37.53 0.02 1 581 . 81 GLU H H 7.45 0.02 1 582 . 81 GLU HA H 4.06 0.02 1 583 . 81 GLU HB2 H 2.34 0.02 2 584 . 81 GLU HB3 H 2.05 0.02 2 585 . 81 GLU HG2 H 2.50 0.02 2 586 . 81 GLU HG3 H 2.20 0.02 2 587 . 81 GLU N N 117.67 0.02 1 588 . 82 LEU CA C 57.67 0.02 1 589 . 82 LEU CB C 42.31 0.02 1 590 . 82 LEU CG C 26.31 0.02 1 591 . 82 LEU CD1 C 24.66 0.02 1 592 . 82 LEU CD2 C 24.14 0.02 1 593 . 82 LEU H H 7.89 0.02 1 594 . 82 LEU HA H 3.67 0.02 1 595 . 82 LEU HB2 H 1.97 0.02 2 596 . 82 LEU HB3 H 1.15 0.02 2 597 . 82 LEU HG H 0.92 0.02 1 598 . 82 LEU HD1 H 0.60 0.02 2 599 . 82 LEU HD2 H 0.32 0.02 2 600 . 82 LEU N N 122.25 0.02 1 601 . 83 GLU CA C 59.67 0.02 1 602 . 83 GLU CB C 29.05 0.02 1 603 . 83 GLU CG C 37.44 0.02 1 604 . 83 GLU H H 8.37 0.02 1 605 . 83 GLU HA H 3.81 0.02 1 606 . 83 GLU HB2 H 2.15 0.02 2 607 . 83 GLU HB3 H 2.01 0.02 2 608 . 83 GLU HG2 H 2.63 0.02 2 609 . 83 GLU HG3 H 2.31 0.02 2 610 . 83 GLU N N 117.54 0.02 1 611 . 84 GLU CA C 58.79 0.02 1 612 . 84 GLU CB C 29.49 0.02 1 613 . 84 GLU CG C 35.77 0.02 1 614 . 84 GLU H H 7.68 0.02 1 615 . 84 GLU HA H 4.28 0.02 1 616 . 84 GLU HB2 H 2.10 0.02 2 617 . 84 GLU HG2 H 2.40 0.02 2 618 . 84 GLU N N 119.75 0.02 1 619 . 85 ALA CA C 54.96 0.02 1 620 . 85 ALA CB C 15.71 0.02 1 621 . 85 ALA H H 7.46 0.02 1 622 . 85 ALA HA H 3.23 0.02 1 623 . 85 ALA HB H 0.46 0.02 1 624 . 85 ALA N N 122.23 0.02 1 625 . 86 PHE CA C 58.69 0.02 1 626 . 86 PHE CB C 37.23 0.02 1 627 . 86 PHE H H 8.38 0.02 1 628 . 86 PHE N N 116.72 0.02 1 629 . 87 ARG CA C 59.53 0.02 1 630 . 87 ARG CB C 30.52 0.02 1 631 . 87 ARG CG C 28.47 0.02 1 632 . 87 ARG CD C 43.26 0.02 1 633 . 87 ARG H H 8.40 0.02 1 634 . 87 ARG N N 122.59 0.02 1 635 . 88 LEU CA C 57.67 0.02 1 636 . 88 LEU CB C 41.58 0.02 1 637 . 88 LEU CG C 27.61 0.02 1 638 . 88 LEU CD1 C 25.97 0.02 1 639 . 88 LEU CD2 C 23.75 0.02 1 640 . 88 LEU H H 8.06 0.02 1 641 . 88 LEU HA H 4.14 0.02 1 642 . 88 LEU HB2 H 1.93 0.02 2 643 . 88 LEU HB3 H 1.68 0.02 2 644 . 88 LEU HG H 1.85 0.02 1 645 . 88 LEU HD1 H 1.16 0.02 2 646 . 88 LEU HD2 H 1.00 0.02 2 647 . 88 LEU N N 120.45 0.02 1 648 . 89 TYR CA C 60.39 0.02 1 649 . 89 TYR CB C 38.19 0.02 1 650 . 89 TYR H H 7.90 0.02 1 651 . 89 TYR N N 121.16 0.02 1 652 . 90 GLU CA C 58.45 0.02 1 653 . 90 GLU CB C 30.10 0.02 1 654 . 90 GLU CG C 36.57 0.02 1 655 . 90 GLU H H 7.79 0.02 1 656 . 90 GLU HA H 3.96 0.02 1 657 . 90 GLU HB2 H 2.17 0.02 2 658 . 90 GLU HB3 H 2.14 0.02 2 659 . 90 GLU HG2 H 2.37 0.02 2 660 . 90 GLU HG3 H 2.28 0.02 2 661 . 90 GLU N N 118.75 0.02 1 662 . 91 LEU CA C 57.14 0.02 1 663 . 91 LEU CB C 42.76 0.02 1 664 . 91 LEU CG C 27.07 0.02 1 665 . 91 LEU CD1 C 24.92 0.02 1 666 . 91 LEU CD2 C 24.56 0.02 1 667 . 91 LEU H H 8.20 0.02 1 668 . 91 LEU HA H 4.11 0.02 1 669 . 91 LEU HB2 H 1.74 0.02 2 670 . 91 LEU HB3 H 1.69 0.02 2 671 . 91 LEU HG H 1.69 0.02 1 672 . 91 LEU HD1 H 0.91 0.02 2 673 . 91 LEU HD2 H 0.89 0.02 2 674 . 91 LEU N N 120.74 0.02 1 675 . 92 ASN CA C 52.95 0.02 1 676 . 92 ASN CB C 38.85 0.02 1 677 . 92 ASN H H 8.29 0.02 1 678 . 92 ASN HA H 4.63 0.02 1 679 . 92 ASN HB2 H 2.82 0.02 2 680 . 92 ASN HB3 H 2.80 0.02 2 681 . 92 ASN N N 115.48 0.02 1 682 . 93 LYS CA C 56.65 0.02 1 683 . 93 LYS CB C 30.30 0.02 1 684 . 93 LYS CG C 24.81 0.02 1 685 . 93 LYS CD C 29.59 0.02 1 686 . 93 LYS CE C 42.55 0.02 1 687 . 93 LYS H H 7.89 0.02 1 688 . 93 LYS HA H 3.92 0.02 1 689 . 93 LYS HB2 H 1.89 0.02 2 690 . 93 LYS HB3 H 1.75 0.02 2 691 . 93 LYS HG2 H 1.31 0.02 2 692 . 93 LYS HE2 H 2.97 0.02 2 693 . 93 LYS N N 118.74 0.02 1 694 . 94 ASP CA C 54.70 0.02 1 695 . 94 ASP CB C 41.73 0.02 1 696 . 94 ASP H H 7.74 0.02 1 697 . 94 ASP HA H 4.55 0.02 1 698 . 94 ASP HB2 H 2.68 0.02 2 699 . 94 ASP HB3 H 2.38 0.02 2 700 . 94 ASP N N 118.83 0.02 1 701 . 95 SER CA C 58.82 0.02 1 702 . 95 SER CB C 64.42 0.02 1 703 . 95 SER H H 8.44 0.02 1 704 . 95 SER HA H 4.44 0.02 1 705 . 95 SER HB2 H 3.88 0.02 2 706 . 95 SER N N 113.55 0.02 1 707 . 96 GLU CA C 55.33 0.02 1 708 . 96 GLU CB C 32.07 0.02 1 709 . 96 GLU CG C 35.90 0.02 1 710 . 96 GLU H H 7.85 0.02 1 711 . 96 GLU HA H 4.92 0.02 1 712 . 96 GLU HB2 H 2.00 0.02 2 713 . 96 GLU HB3 H 1.73 0.02 2 714 . 96 GLU HG2 H 2.06 0.02 2 715 . 96 GLU HG3 H 2.00 0.02 2 716 . 96 GLU N N 117.39 0.02 1 717 . 97 LEU CA C 54.37 0.02 1 718 . 97 LEU CB C 43.42 0.02 1 719 . 97 LEU CG C 27.64 0.02 1 720 . 97 LEU CD1 C 25.53 0.02 1 721 . 97 LEU CD2 C 25.17 0.02 1 722 . 97 LEU H H 9.01 0.02 1 723 . 97 LEU HA H 4.73 0.02 1 724 . 97 LEU HB2 H 1.63 0.02 2 725 . 97 LEU HB3 H 1.13 0.02 2 726 . 97 LEU HG H 1.50 0.02 1 727 . 97 LEU HD1 H 0.97 0.02 1 728 . 97 LEU HD2 H 0.97 0.02 1 729 . 97 LEU N N 127.02 0.02 1 730 . 98 LEU CA C 54.22 0.02 1 731 . 98 LEU CB C 43.12 0.02 1 732 . 98 LEU CG C 28.57 0.02 1 733 . 98 LEU CD1 C 25.32 0.02 1 734 . 98 LEU CD2 C 24.86 0.02 1 735 . 98 LEU H H 9.20 0.02 1 736 . 98 LEU HA H 5.33 0.02 1 737 . 98 LEU HB2 H 1.92 0.02 2 738 . 98 LEU HB3 H 1.60 0.02 2 739 . 98 LEU HG H 1.80 0.02 1 740 . 98 LEU HD1 H 0.96 0.02 2 741 . 98 LEU HD2 H 0.97 0.02 2 742 . 98 LEU N N 129.38 0.02 1 743 . 99 ILE CA C 58.87 0.02 1 744 . 99 ILE CB C 42.31 0.02 1 745 . 99 ILE CG1 C 27.83 0.02 1 746 . 99 ILE CG2 C 17.15 0.02 1 747 . 99 ILE CD1 C 12.72 0.02 1 748 . 99 ILE H H 8.93 0.02 1 749 . 99 ILE HA H 5.24 0.02 1 750 . 99 ILE HB H 1.55 0.02 1 751 . 99 ILE HG12 H 1.48 0.02 2 752 . 99 ILE HG13 H 0.95 0.02 2 753 . 99 ILE HG2 H 0.79 0.02 1 754 . 99 ILE HD1 H 0.71 0.02 1 755 . 99 ILE N N 121.49 0.02 1 756 . 100 HIS CA C 55.05 0.02 1 757 . 100 HIS CB C 34.87 0.02 1 758 . 100 HIS H H 9.71 0.02 1 759 . 100 HIS HA H 5.14 0.02 1 760 . 100 HIS HB2 H 2.96 0.02 2 761 . 100 HIS HB3 H 2.79 0.02 2 762 . 100 HIS N N 126.25 0.02 1 763 . 101 VAL CA C 61.91 0.02 1 764 . 101 VAL CB C 33.55 0.02 1 765 . 101 VAL CG1 C 21.59 0.02 1 766 . 101 VAL CG2 C 21.50 0.02 1 767 . 101 VAL H H 8.44 0.02 1 768 . 101 VAL N N 122.65 0.02 1 769 . 102 PHE CA C 54.45 0.02 1 770 . 102 PHE CB C 40.46 0.02 1 771 . 102 PHE H H 9.27 0.02 1 772 . 102 PHE N N 124.88 0.02 1 773 . 103 PRO CA C 62.76 0.02 1 774 . 103 PRO CB C 32.29 0.02 1 775 . 103 PRO CG C 27.86 0.02 1 776 . 103 PRO CD C 51.27 0.02 1 777 . 103 PRO HA H 4.71 0.02 1 778 . 103 PRO HB2 H 2.26 0.02 2 779 . 103 PRO HB3 H 2.10 0.02 2 780 . 103 PRO HG2 H 2.39 0.02 2 781 . 103 PRO HG3 H 2.30 0.02 2 782 . 103 PRO HD2 H 4.28 0.02 2 783 . 103 PRO HD3 H 4.03 0.02 2 784 . 104 CYS CA C 58.16 0.02 1 785 . 104 CYS CB C 28.54 0.02 1 786 . 104 CYS H H 8.23 0.02 1 787 . 104 CYS HA H 4.59 0.02 1 788 . 104 CYS HB2 H 2.90 0.02 2 789 . 104 CYS HB3 H 2.59 0.02 2 790 . 104 CYS N N 121.27 0.02 1 791 . 105 VAL CA C 59.53 0.02 1 792 . 105 VAL CB C 32.73 0.02 1 793 . 105 VAL H H 8.39 0.02 1 794 . 105 VAL N N 123.34 0.02 1 795 . 106 PRO CA C 63.05 0.02 1 796 . 106 PRO CB C 32.44 0.02 1 797 . 106 PRO CG C 27.59 0.02 1 798 . 106 PRO CD C 51.11 0.02 1 799 . 106 PRO HA H 4.38 0.02 1 800 . 106 PRO HB2 H 2.27 0.02 2 801 . 106 PRO HB3 H 1.93 0.02 2 802 . 106 PRO HG2 H 1.98 0.02 2 803 . 106 PRO HD2 H 3.75 0.02 2 804 . 107 GLU CA C 56.66 0.02 1 805 . 107 GLU CB C 30.30 0.02 1 806 . 107 GLU CG C 36.64 0.02 1 807 . 107 GLU H H 8.50 0.02 1 808 . 107 GLU HA H 4.23 0.02 1 809 . 107 GLU HB2 H 2.07 0.02 2 810 . 107 GLU HB3 H 1.93 0.02 2 811 . 107 GLU HG2 H 2.19 0.02 2 812 . 107 GLU N N 121.32 0.02 1 813 . 108 ARG CA C 53.53 0.02 1 814 . 108 ARG CB C 30.60 0.02 1 815 . 108 ARG H H 8.32 0.02 1 816 . 108 ARG N N 122.67 0.02 1 817 . 109 PRO CA C 63.33 0.02 1 818 . 109 PRO CB C 32.26 0.02 1 819 . 109 PRO CG C 27.83 0.02 1 820 . 109 PRO CD C 51.16 0.02 1 821 . 109 PRO HA H 4.39 0.02 1 822 . 109 PRO HB2 H 2.27 0.02 2 823 . 109 PRO HB3 H 1.92 0.02 2 824 . 109 PRO HG2 H 1.98 0.02 2 825 . 109 PRO HD2 H 3.82 0.02 2 826 . 109 PRO HD3 H 3.70 0.02 2 827 . 110 GLY CA C 45.03 0.02 1 828 . 110 GLY H H 8.50 0.02 1 829 . 110 GLY HA2 H 3.94 0.02 1 830 . 110 GLY N N 109.32 0.02 1 831 . 111 MET CA C 53.04 0.02 1 832 . 111 MET CB C 32.45 0.02 1 833 . 111 MET H H 8.07 0.02 1 834 . 111 MET N N 120.70 0.02 1 835 . 112 PRO CA C 62.73 0.02 1 836 . 112 PRO CB C 34.75 0.02 1 837 . 112 PRO CG C 25.26 0.02 1 838 . 112 PRO CD C 50.50 0.02 1 839 . 113 CYS CA C 58.81 0.02 1 840 . 113 CYS H H 8.87 0.02 1 841 . 113 CYS N N 120.87 0.02 1 842 . 114 PRO CA C 63.59 0.02 1 843 . 114 PRO CB C 32.29 0.02 1 844 . 114 PRO CG C 27.44 0.02 1 845 . 114 PRO CD C 51.04 0.02 1 846 . 114 PRO HA H 4.39 0.02 1 847 . 114 PRO HB2 H 1.95 0.02 2 848 . 114 PRO HB3 H 1.90 0.02 2 849 . 114 PRO HG2 H 2.40 0.02 2 850 . 114 PRO HG3 H 2.30 0.02 2 851 . 114 PRO HD2 H 4.29 0.02 2 852 . 114 PRO HD3 H 4.04 0.02 2 853 . 115 GLY CA C 45.05 0.02 1 854 . 115 GLY H H 8.50 0.02 1 855 . 115 GLY HA2 H 3.94 0.02 1 856 . 115 GLY N N 109.73 0.02 1 857 . 116 GLU CA C 56.21 0.02 1 858 . 116 GLU CB C 30.82 0.02 1 859 . 116 GLU CG C 36.69 0.02 1 860 . 116 GLU H H 8.16 0.02 1 861 . 116 GLU HA H 4.30 0.02 1 862 . 116 GLU HB2 H 2.05 0.02 2 863 . 116 GLU HB3 H 1.90 0.02 2 864 . 116 GLU HG2 H 2.20 0.02 2 865 . 116 GLU N N 120.19 0.02 1 866 . 117 ASP CA C 54.24 0.02 1 867 . 117 ASP CB C 40.84 0.02 1 868 . 117 ASP H H 8.46 0.02 1 869 . 117 ASP HA H 4.49 0.02 1 870 . 117 ASP HB2 H 2.58 0.02 2 871 . 117 ASP HB3 H 2.49 0.02 2 872 . 117 ASP N N 121.75 0.02 1 873 . 118 LYS CA C 57.33 0.02 1 874 . 118 LYS CB C 33.84 0.02 1 875 . 118 LYS H H 7.80 0.02 1 876 . 118 LYS N N 126.20 0.02 1 stop_ save_