data_7202 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for dSUMO ; _BMRB_accession_number 7202 _BMRB_flat_file_name bmr7202.str _Entry_type original _Submission_date 2006-06-30 _Accession_date 2006-06-30 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details Protein loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kumar Ashutosh . . 2 Misra Jyoti R. . 3 Mittal Rohit . . 4 Hosur Ramakrishna V. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 476 "13C chemical shifts" 356 "15N chemical shifts" 90 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-10 update author 'Update chemical shifts' 2008-06-04 update BMRB 'complete entry citation' 2007-12-10 update BMRB 'complete entry citation' 2007-07-02 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 15N, 13C resonance assignment of folded and 8 M urea-denatured state of SUMO from Drosophila melanogaster' _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 Kumar Dinesh . . 2 Kumar Ashutosh . . 3 Misra Jyoti R. . 4 Chugh Jeetender . . 5 Sharma Shilpy . . 6 Hosur Ramakrishna V. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 2 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 13 _Page_last 15 _Year 2008 _Details . loop_ _Keyword NMR stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name dSUMO _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label dSUMO $SUMO_from_Drosophila stop_ _System_molecular_weight 9972.2 _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'not available' _Database_query_date . _Details 'Small Ubiquitin related MOdifier from Drosophila' save_ ######################## # Monomeric polymers # ######################## save_SUMO_from_Drosophila _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common dSUMO _Molecular_mass 9972.2 _Mol_thiol_state 'not available' loop_ _Biological_function 'Post translational Modification' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 90 _Mol_residue_sequence ; GSMSDEKKGGETEHINLKVL GQDNAVVQFKIKKHTPLRKL MNAYCDRAGLSMQVVRFRFD GQPINENDTPTSLEMEEGDT IEVYQQQTGG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 SER 3 1 MET 4 2 SER 5 3 ASP 6 4 GLU 7 5 LYS 8 6 LYS 9 7 GLY 10 8 GLY 11 9 GLU 12 10 THR 13 11 GLU 14 12 HIS 15 13 ILE 16 14 ASN 17 15 LEU 18 16 LYS 19 17 VAL 20 18 LEU 21 19 GLY 22 20 GLN 23 21 ASP 24 22 ASN 25 23 ALA 26 24 VAL 27 25 VAL 28 26 GLN 29 27 PHE 30 28 LYS 31 29 ILE 32 30 LYS 33 31 LYS 34 32 HIS 35 33 THR 36 34 PRO 37 35 LEU 38 36 ARG 39 37 LYS 40 38 LEU 41 39 MET 42 40 ASN 43 41 ALA 44 42 TYR 45 43 CYS 46 44 ASP 47 45 ARG 48 46 ALA 49 47 GLY 50 48 LEU 51 49 SER 52 50 MET 53 51 GLN 54 52 VAL 55 53 VAL 56 54 ARG 57 55 PHE 58 56 ARG 59 57 PHE 60 58 ASP 61 59 GLY 62 60 GLN 63 61 PRO 64 62 ILE 65 63 ASN 66 64 GLU 67 65 ASN 68 66 ASP 69 67 THR 70 68 PRO 71 69 THR 72 70 SER 73 71 LEU 74 72 GLU 75 73 MET 76 74 GLU 77 75 GLU 78 76 GLY 79 77 ASP 80 78 THR 81 79 ILE 82 80 GLU 83 81 VAL 84 82 TYR 85 83 GLN 86 84 GLN 87 85 GLN 88 86 THR 89 87 GLY 90 88 GLY 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 BMRB 15473 dSUMO 100.00 90 100.00 100.00 1.47e-59 PDB 2K1F "Sumo-3 From Drosophila Melanogaster (Dsmt3)" 97.78 88 100.00 100.00 4.85e-58 EMBL CBA18485 "smt3 protein [synthetic construct]" 97.78 90 97.73 97.73 5.48e-57 GB AAD19219 "ubiquitin-like protein SMT3 [Drosophila melanogaster]" 97.78 90 100.00 100.00 4.88e-58 GB AAF31702 "Smt3 [Drosophila melanogaster]" 97.78 90 100.00 100.00 4.88e-58 GB AAF52470 "smt3 [Drosophila melanogaster]" 97.78 90 100.00 100.00 4.88e-58 GB AAL28638 "LD07775p [Drosophila melanogaster]" 97.78 90 100.00 100.00 4.88e-58 GB EAL32843 "GA18220 [Drosophila pseudoobscura pseudoobscura]" 97.78 90 100.00 100.00 5.80e-58 REF NP_477411 "smt3 [Drosophila melanogaster]" 97.78 90 100.00 100.00 4.88e-58 REF XP_001355784 "GA18220 [Drosophila pseudoobscura pseudoobscura]" 97.78 90 100.00 100.00 5.80e-58 REF XP_001650444 "hypothetical protein AaeL_AAEL015064 [Aedes aegypti]" 55.56 54 98.00 100.00 6.98e-28 REF XP_001962391 "GF14461 [Drosophila ananassae]" 97.78 91 100.00 100.00 3.82e-58 REF XP_001970104 "GG23561 [Drosophila erecta]" 97.78 90 100.00 100.00 3.71e-58 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SUMO_from_Drosophila 'Drosophila melanogaster' 7227 Eukaryota Metazoa Drosophila melanogaster 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 $SUMO_from_Drosophila 'recombinant technology' 'Fruit Fly' . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $SUMO_from_Drosophila 1 mM 1.1 0.9 '[U-13C; U-15N]' 'Sodium Phosphate' 100 mM . . . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details 'Equipped with PFG and Coldprobe' save_ ############################# # NMR applied experiments # ############################# save_HNN_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNN _Sample_label $sample_1 save_ save_HN(C)N_2 _Saveframe_category NMR_applied_experiment _Experiment_name HN(C)N _Sample_label $sample_1 save_ save_CBCACONH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $sample_1 save_ save_CBCANH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label $sample_1 save_ save_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_TOCSY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-HSQC _Sample_label $sample_1 save_ save_15N-1H_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-1H HSQC' _Sample_label $sample_1 save_ save_HNN _Saveframe_category NMR_applied_experiment _Experiment_name HNN _BMRB_pulse_sequence_accession_number . _Details . save_ save_HN(C)N _Saveframe_category NMR_applied_experiment _Experiment_name HN(C)N _BMRB_pulse_sequence_accession_number . _Details . save_ save_CBCACONH _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_CBCANH _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_TOCSY-HSQC _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_15N-1H_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '15N-1H HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details ; Sodium Phosphate buffer 100mM pH 5.6 ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.6 0.1 pH temperature 300 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label HNN HN(C)N CBCACONH CBCANH HNCO TOCSY-HSQC '15N-1H HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name dSUMO _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 1 GLY H H 7.34 0.02 1 2 -2 1 GLY HA2 H 3.97 0.02 1 3 -2 1 GLY C C 173.6 0.3 1 4 -2 1 GLY CA C 42.1 0.3 1 5 -2 1 GLY N N 118.6 0.3 1 6 -1 2 SER H H 8.64 0.02 1 7 -1 2 SER HA H 4.58 0.02 1 8 -1 2 SER HB2 H 3.89 0.02 1 9 -1 2 SER HG H 5.77 0.02 1 10 -1 2 SER C C 175.5 0.3 1 11 -1 2 SER CA C 59.0 0.3 1 12 -1 2 SER CB C 62.1 0.3 1 13 -1 2 SER N N 117.7 0.3 1 14 1 3 MET H H 8.21 0.02 1 15 1 3 MET HA H 4.40 0.02 1 16 1 3 MET HB2 H 2.00 0.02 2 17 1 3 MET HB3 H 1.90 0.02 2 18 1 3 MET HG2 H 2.42 0.02 1 19 1 3 MET C C 175.8 0.3 1 20 1 3 MET CA C 55.5 0.3 1 21 1 3 MET CB C 31.5 0.3 1 22 1 3 MET CE C 20.5 0.3 1 23 1 3 MET CG C 30.5 0.3 1 24 1 3 MET N N 122.7 0.3 1 25 2 4 SER H H 8.20 0.02 1 26 2 4 SER HA H 4.34 0.02 1 27 2 4 SER HB2 H 3.90 0.02 2 28 2 4 SER HB3 H 3.74 0.02 2 29 2 4 SER C C 174.3 0.3 1 30 2 4 SER CA C 57.2 0.3 1 31 2 4 SER CB C 63.5 0.3 1 32 2 4 SER N N 117.4 0.3 1 33 3 5 ASP H H 8.41 0.02 1 34 3 5 ASP HA H 4.55 0.02 1 35 3 5 ASP HB2 H 2.63 0.02 2 36 3 5 ASP HB3 H 2.52 0.02 2 37 3 5 ASP C C 176.4 0.3 1 38 3 5 ASP CA C 53.0 0.3 1 39 3 5 ASP CB C 39.9 0.3 1 40 3 5 ASP N N 123.0 0.3 1 41 4 6 GLU H H 8.33 0.02 1 42 4 6 GLU HA H 4.10 0.02 1 43 4 6 GLU HB2 H 2.00 0.02 2 44 4 6 GLU HB3 H 1.90 0.02 2 45 4 6 GLU HG2 H 2.24 0.02 2 46 4 6 GLU HG3 H 2.16 0.02 2 47 4 6 GLU C C 176.1 0.3 1 48 4 6 GLU CA C 55.8 0.3 1 49 4 6 GLU CB C 28.9 0.3 1 50 4 6 GLU CG C 34.8 0.3 1 51 4 6 GLU N N 121.7 0.3 1 52 5 7 LYS H H 8.08 0.02 1 53 5 7 LYS HA H 4.55 0.02 1 54 5 7 LYS HB2 H 1.86 0.02 2 55 5 7 LYS HB3 H 1.78 0.02 2 56 5 7 LYS HE2 H 3.12 0.02 2 57 5 7 LYS HE3 H 3.01 0.02 2 58 5 7 LYS HG2 H 1.12 0.02 1 59 5 7 LYS C C 176.8 0.3 1 60 5 7 LYS CA C 52.8 0.3 1 61 5 7 LYS CB C 38.2 0.3 1 62 5 7 LYS CD C 27.7 0.3 1 63 5 7 LYS CE C 43.4 0.3 1 64 5 7 LYS CG C 23.7 0.3 1 65 5 7 LYS N N 120.7 0.3 1 66 6 8 LYS H H 8.24 0.02 1 67 6 8 LYS HA H 4.27 0.02 1 68 6 8 LYS HB2 H 1.83 0.02 2 69 6 8 LYS HB3 H 1.75 0.02 2 70 6 8 LYS HD2 H 1.55 0.02 1 71 6 8 LYS HG2 H 1.42 0.02 2 72 6 8 LYS HG3 H 1.37 0.02 2 73 6 8 LYS C C 177.2 0.3 1 74 6 8 LYS CA C 55.1 0.3 1 75 6 8 LYS CB C 31.6 0.3 1 76 6 8 LYS CE C 40.8 0.3 1 77 6 8 LYS N N 122.8 0.3 1 78 7 9 GLY H H 8.44 0.02 1 79 7 9 GLY HA2 H 3.96 0.02 1 80 7 9 GLY C C 174.8 0.3 1 81 7 9 GLY CA C 44.2 0.3 1 82 7 9 GLY N N 110.6 0.3 1 83 8 10 GLY H H 8.27 0.02 1 84 8 10 GLY HA2 H 3.94 0.02 1 85 8 10 GLY C C 174.5 0.3 1 86 8 10 GLY CA C 44.0 0.3 1 87 8 10 GLY N N 109.1 0.3 1 88 9 11 GLU H H 8.45 0.02 1 89 9 11 GLU HA H 4.36 0.02 1 90 9 11 GLU HB2 H 2.05 0.02 2 91 9 11 GLU HB3 H 1.96 0.02 2 92 9 11 GLU HG2 H 2.38 0.02 2 93 9 11 GLU HG3 H 2.24 0.02 2 94 9 11 GLU C C 177.0 0.3 1 95 9 11 GLU CA C 55.7 0.3 1 96 9 11 GLU CB C 28.7 0.3 1 97 9 11 GLU CG C 34.7 0.3 1 98 9 11 GLU N N 121.4 0.3 1 99 10 12 THR H H 8.28 0.02 1 100 10 12 THR HA H 4.41 0.02 1 101 10 12 THR HB H 4.31 0.02 1 102 10 12 THR HG2 H 1.19 0.02 1 103 10 12 THR C C 174.6 0.3 1 104 10 12 THR CA C 60.6 0.3 1 105 10 12 THR CB C 68.3 0.3 1 106 10 12 THR CG2 C 20.3 0.3 1 107 10 12 THR N N 114.8 0.3 1 108 11 13 GLU H H 8.38 0.02 1 109 11 13 GLU HA H 4.35 0.02 1 110 11 13 GLU HB2 H 1.95 0.02 1 111 11 13 GLU HG2 H 2.22 0.02 1 112 11 13 GLU C C 176.1 0.3 1 113 11 13 GLU CA C 55.4 0.3 1 114 11 13 GLU CB C 28.7 0.3 1 115 11 13 GLU CG C 35.0 0.3 1 116 11 13 GLU N N 122.7 0.3 1 117 12 14 HIS H H 8.15 0.02 1 118 12 14 HIS HA H 5.04 0.02 1 119 12 14 HIS HB2 H 2.90 0.02 2 120 12 14 HIS HB3 H 2.81 0.02 2 121 12 14 HIS HE1 H 8.42 0.02 1 122 12 14 HIS C C 173.9 0.3 1 123 12 14 HIS CA C 54.8 0.3 1 124 12 14 HIS CB C 30.9 0.3 1 125 12 14 HIS N N 118.1 0.3 1 126 13 15 ILE H H 9.13 0.02 1 127 13 15 ILE HA H 4.62 0.02 1 128 13 15 ILE HB H 1.48 0.02 1 129 13 15 ILE HD1 H 0.49 0.02 1 130 13 15 ILE HG12 H 0.80 0.02 2 131 13 15 ILE HG13 H 0.71 0.02 2 132 13 15 ILE HG2 H 0.67 0.02 1 133 13 15 ILE C C 172.3 0.3 1 134 13 15 ILE CA C 58.2 0.3 1 135 13 15 ILE CB C 40.9 0.3 1 136 13 15 ILE CD1 C 14.8 0.3 1 137 13 15 ILE CG1 C 26.1 0.3 1 138 13 15 ILE CG2 C 13.2 0.3 1 139 13 15 ILE N N 118.6 0.3 1 140 14 16 ASN H H 8.77 0.02 1 141 14 16 ASN HA H 5.52 0.02 1 142 14 16 ASN HB2 H 2.85 0.02 2 143 14 16 ASN HB3 H 2.30 0.02 2 144 14 16 ASN HD21 H 6.68 0.02 1 145 14 16 ASN C C 174.3 0.3 1 146 14 16 ASN CA C 51.4 0.3 1 147 14 16 ASN CB C 38.8 0.3 1 148 14 16 ASN N N 124.7 0.3 1 149 15 17 LEU H H 8.96 0.02 1 150 15 17 LEU HA H 4.97 0.02 1 151 15 17 LEU HB2 H 1.63 0.02 2 152 15 17 LEU HB3 H 1.37 0.02 2 153 15 17 LEU HD1 H 0.81 0.02 1 154 15 17 LEU HD2 H 0.61 0.02 1 155 15 17 LEU HG H 1.22 0.02 1 156 15 17 LEU C C 175.7 0.3 1 157 15 17 LEU CA C 52.2 0.3 1 158 15 17 LEU CB C 45.6 0.3 1 159 15 17 LEU CD1 C 25.4 0.3 1 160 15 17 LEU CD2 C 22.9 0.3 1 161 15 17 LEU CG C 42.3 0.3 1 162 15 17 LEU N N 123.4 0.3 1 163 16 18 LYS H H 8.66 0.02 1 164 16 18 LYS HA H 4.96 0.02 1 165 16 18 LYS HB3 H 1.89 0.02 1 166 16 18 LYS HD2 H 1.54 0.02 2 167 16 18 LYS HD3 H 1.48 0.02 2 168 16 18 LYS HE2 H 2.51 0.02 1 169 16 18 LYS HG2 H 1.27 0.02 2 170 16 18 LYS HG3 H 1.23 0.02 2 171 16 18 LYS C C 175.0 0.3 1 172 16 18 LYS CA C 53.9 0.3 1 173 16 18 LYS CB C 34.0 0.3 1 174 16 18 LYS CD C 28.3 0.3 1 175 16 18 LYS CE C 40.7 0.3 1 176 16 18 LYS CG C 24.7 0.3 1 177 16 18 LYS N N 120.6 0.3 1 178 17 19 VAL H H 9.12 0.02 1 179 17 19 VAL HA H 4.89 0.02 1 180 17 19 VAL HB H 2.02 0.02 1 181 17 19 VAL HG1 H 0.81 0.02 1 182 17 19 VAL HG2 H 0.18 0.02 1 183 17 19 VAL C C 174.6 0.3 1 184 17 19 VAL CA C 59.8 0.3 1 185 17 19 VAL CB C 31.8 0.3 1 186 17 19 VAL CG1 C 20.9 0.3 1 187 17 19 VAL CG2 C 18.4 0.3 1 188 17 19 VAL N N 122.0 0.3 1 189 18 20 LEU H H 9.02 0.02 1 190 18 20 LEU HA H 4.81 0.02 1 191 18 20 LEU HB2 H 1.77 0.02 2 192 18 20 LEU HB3 H 1.82 0.02 2 193 18 20 LEU HD1 H 1.20 0.02 1 194 18 20 LEU HD2 H 1.07 0.02 1 195 18 20 LEU HG H 1.59 0.02 1 196 18 20 LEU C C 176.0 0.3 1 197 18 20 LEU CA C 52.4 0.3 1 198 18 20 LEU CB C 43.3 0.3 1 199 18 20 LEU CD1 C 24.7 0.3 1 200 18 20 LEU CD2 C 23.0 0.3 1 201 18 20 LEU CG C 25.2 0.3 1 202 18 20 LEU N N 130.2 0.3 1 203 19 21 GLY H H 8.58 0.02 1 204 19 21 GLY HA2 H 4.42 0.02 2 205 19 21 GLY HA3 H 3.97 0.02 2 206 19 21 GLY C C 175.2 0.3 1 207 19 21 GLY CA C 44.0 0.3 1 208 19 21 GLY N N 113.7 0.3 1 209 20 22 GLN H H 8.80 0.02 1 210 20 22 GLN HA H 4.14 0.02 1 211 20 22 GLN HB2 H 2.11 0.02 2 212 20 22 GLN HB3 H 1.97 0.02 2 213 20 22 GLN HE21 H 7.37 0.02 1 214 20 22 GLN HG2 H 2.34 0.02 1 215 20 22 GLN C C 175.9 0.3 1 216 20 22 GLN CA C 56.6 0.3 1 217 20 22 GLN CB C 27.8 0.3 1 218 20 22 GLN CG C 33.4 0.3 1 219 20 22 GLN N N 120.4 0.3 1 220 21 23 ASP H H 8.41 0.02 1 221 21 23 ASP HA H 4.41 0.02 1 222 21 23 ASP HB2 H 2.93 0.02 2 223 21 23 ASP HB3 H 2.63 0.02 2 224 21 23 ASP C C 176.2 0.3 1 225 21 23 ASP CA C 52.1 0.3 1 226 21 23 ASP CB C 38.3 0.3 1 227 21 23 ASP N N 118.1 0.3 1 228 22 24 ASN H H 8.15 0.02 1 229 22 24 ASN HA H 4.24 0.02 1 230 22 24 ASN HB2 H 2.97 0.02 1 231 22 24 ASN HD21 H 7.64 0.02 1 232 22 24 ASN HD22 H 7.59 0.02 1 233 22 24 ASN C C 176.6 0.3 1 234 22 24 ASN CA C 53.5 0.3 1 235 22 24 ASN CB C 36.6 0.3 1 236 22 24 ASN N N 113.5 0.3 1 237 23 25 ALA H H 7.63 0.02 1 238 23 25 ALA HA H 4.49 0.02 1 239 23 25 ALA HB H 1.34 0.02 1 240 23 25 ALA C C 177.1 0.3 1 241 23 25 ALA CA C 50.4 0.3 1 242 23 25 ALA CB C 18.2 0.3 1 243 23 25 ALA N N 122.3 0.3 1 244 24 26 VAL H H 8.49 0.02 1 245 24 26 VAL HA H 4.98 0.02 1 246 24 26 VAL HB H 1.88 0.02 1 247 24 26 VAL HG1 H 0.93 0.02 1 248 24 26 VAL HG2 H 0.81 0.02 1 249 24 26 VAL C C 176.2 0.3 1 250 24 26 VAL CA C 60.2 0.3 1 251 24 26 VAL CB C 32.6 0.3 1 252 24 26 VAL CG1 C 20.8 0.3 1 253 24 26 VAL CG2 C 20.1 0.3 1 254 24 26 VAL N N 123.4 0.3 1 255 25 27 VAL H H 8.82 0.02 1 256 25 27 VAL HA H 4.32 0.02 1 257 25 27 VAL HB H 2.04 0.02 1 258 25 27 VAL HG1 H 1.03 0.02 1 259 25 27 VAL HG2 H 0.80 0.02 1 260 25 27 VAL C C 174.2 0.3 1 261 25 27 VAL CA C 59.7 0.3 1 262 25 27 VAL CB C 33.4 0.3 1 263 25 27 VAL CG1 C 21.0 0.3 1 264 25 27 VAL CG2 C 20.0 0.3 1 265 25 27 VAL N N 127.8 0.3 1 266 26 28 GLN H H 8.42 0.02 1 267 26 28 GLN HA H 5.15 0.02 1 268 26 28 GLN HB3 H 1.76 0.02 1 269 26 28 GLN HG2 H 2.17 0.02 2 270 26 28 GLN HG3 H 2.02 0.02 2 271 26 28 GLN C C 174.8 0.3 1 272 26 28 GLN CA C 53.9 0.3 1 273 26 28 GLN CB C 29.9 0.3 1 274 26 28 GLN CG C 34.1 0.3 1 275 26 28 GLN N N 125.3 0.3 1 276 27 29 PHE H H 8.97 0.02 1 277 27 29 PHE HA H 4.67 0.02 1 278 27 29 PHE HB2 H 2.90 0.02 2 279 27 29 PHE HB3 H 2.46 0.02 2 280 27 29 PHE HD1 H 7.16 0.02 1 281 27 29 PHE HE1 H 7.52 0.02 3 282 27 29 PHE HE2 H 7.35 0.02 3 283 27 29 PHE C C 173.2 0.3 1 284 27 29 PHE CA C 58.8 0.3 1 285 27 29 PHE CB C 43.3 0.3 1 286 27 29 PHE N N 121.6 0.3 1 287 28 30 LYS H H 8.46 0.02 1 288 28 30 LYS HA H 5.13 0.02 1 289 28 30 LYS HB2 H 1.90 0.02 2 290 28 30 LYS HB3 H 1.78 0.02 2 291 28 30 LYS HD2 H 1.63 0.02 1 292 28 30 LYS HG2 H 1.35 0.02 1 293 28 30 LYS C C 176.1 0.3 1 294 28 30 LYS CA C 54.2 0.3 1 295 28 30 LYS CB C 32.6 0.3 1 296 28 30 LYS CD C 27.9 0.3 1 297 28 30 LYS CE C 40.0 0.3 1 298 28 30 LYS CG C 23.4 0.3 1 299 28 30 LYS N N 124.0 0.3 1 300 29 31 ILE H H 8.84 0.02 1 301 29 31 ILE HA H 4.89 0.02 1 302 29 31 ILE HB H 1.40 0.02 1 303 29 31 ILE HD1 H 0.64 0.02 1 304 29 31 ILE HG12 H 1.18 0.02 2 305 29 31 ILE HG13 H 1.02 0.02 2 306 29 31 ILE HG2 H 0.77 0.02 1 307 29 31 ILE C C 174.1 0.3 1 308 29 31 ILE CA C 58.2 0.3 1 309 29 31 ILE CB C 40.9 0.3 1 310 29 31 ILE CD1 C 13.2 0.3 1 311 29 31 ILE CG1 C 24.9 0.3 1 312 29 31 ILE CG2 C 15.8 0.3 1 313 29 31 ILE N N 122.8 0.3 1 314 30 32 LYS H H 8.28 0.02 1 315 30 32 LYS HA H 4.20 0.02 1 316 30 32 LYS HB2 H 1.97 0.02 2 317 30 32 LYS HB3 H 1.84 0.02 2 318 30 32 LYS HD2 H 1.70 0.02 2 319 30 32 LYS HD3 H 1.55 0.02 2 320 30 32 LYS HG2 H 1.35 0.02 1 321 30 32 LYS C C 178.7 0.3 1 322 30 32 LYS CA C 55.3 0.3 1 323 30 32 LYS CB C 31.5 0.3 1 324 30 32 LYS CD C 28.0 0.3 1 325 30 32 LYS CE C 39.7 0.3 1 326 30 32 LYS CG C 25.0 0.3 1 327 30 32 LYS N N 122.5 0.3 1 328 31 33 LYS H H 8.30 0.02 1 329 31 33 LYS HA H 4.62 0.02 1 330 31 33 LYS HB3 H 1.84 0.02 1 331 31 33 LYS HD2 H 1.68 0.02 2 332 31 33 LYS HD3 H 1.52 0.02 2 333 31 33 LYS HE2 H 2.83 0.02 1 334 31 33 LYS HG2 H 1.20 0.02 2 335 31 33 LYS HG3 H 1.02 0.02 2 336 31 33 LYS C C 177.0 0.3 1 337 31 33 LYS CA C 58.5 0.3 1 338 31 33 LYS CB C 30.4 0.3 1 339 31 33 LYS CD C 28.1 0.3 1 340 31 33 LYS CE C 43.5 0.3 1 341 31 33 LYS CG C 25.7 0.3 1 342 31 33 LYS N N 118.6 0.3 1 343 32 34 HIS H H 7.81 0.02 1 344 32 34 HIS HA H 4.77 0.02 1 345 32 34 HIS HB2 H 3.40 0.02 2 346 32 34 HIS HB3 H 3.13 0.02 2 347 32 34 HIS C C 174.1 0.3 1 348 32 34 HIS CA C 53.5 0.3 1 349 32 34 HIS CB C 27.1 0.3 1 350 32 34 HIS N N 113.5 0.3 1 351 33 35 THR H H 7.42 0.02 1 352 33 35 THR HA H 4.41 0.02 1 353 33 35 THR HB H 4.03 0.02 1 354 33 35 THR HG1 H 4.97 0.02 1 355 33 35 THR HG2 H 1.37 0.02 1 356 33 35 THR CA C 60.2 0.3 1 357 33 35 THR CB C 69.4 0.3 1 358 33 35 THR N N 122.3 0.3 1 359 34 36 PRO HA H 4.39 0.02 1 360 34 36 PRO HB2 H 1.99 0.02 2 361 34 36 PRO HB3 H 1.95 0.02 2 362 34 36 PRO HD2 H 3.76 0.02 2 363 34 36 PRO HD3 H 3.66 0.02 2 364 34 36 PRO HG2 H 2.48 0.02 1 365 34 36 PRO C C 178.6 0.3 1 366 34 36 PRO CA C 61.2 0.3 1 367 34 36 PRO CB C 30.9 0.3 1 368 34 36 PRO CD C 50.0 0.3 1 369 34 36 PRO CG C 26.7 0.3 1 370 34 36 PRO N N 122.9 0.3 1 371 35 37 LEU H H 9.20 0.02 1 372 35 37 LEU HA H 4.37 0.02 1 373 35 37 LEU HB2 H 1.70 0.02 2 374 35 37 LEU HB3 H 1.54 0.02 2 375 35 37 LEU HD1 H 0.89 0.02 1 376 35 37 LEU HD2 H 0.48 0.02 1 377 35 37 LEU HG H 1.49 0.02 1 378 35 37 LEU C C 174.5 0.3 1 379 35 37 LEU CA C 57.1 0.3 1 380 35 37 LEU CB C 30.8 0.3 1 381 35 37 LEU CD1 C 26.2 0.3 1 382 35 37 LEU CD2 C 25.5 0.3 1 383 35 37 LEU CG C 32.0 0.3 1 384 35 37 LEU N N 124.7 0.3 1 385 36 38 ARG H H 8.44 0.02 1 386 36 38 ARG HA H 4.04 0.02 1 387 36 38 ARG HB2 H 1.89 0.02 2 388 36 38 ARG HB3 H 1.77 0.02 2 389 36 38 ARG HD2 H 3.23 0.02 2 390 36 38 ARG HD3 H 3.14 0.02 2 391 36 38 ARG HG2 H 1.50 0.02 2 392 36 38 ARG HG3 H 1.38 0.02 2 393 36 38 ARG C C 177.0 0.3 1 394 36 38 ARG CA C 58.7 0.3 1 395 36 38 ARG CB C 29.4 0.3 1 396 36 38 ARG CD C 44.1 0.3 1 397 36 38 ARG CG C 25.6 0.3 1 398 36 38 ARG N N 121.1 0.3 1 399 37 39 LYS H H 7.82 0.02 1 400 37 39 LYS HA H 4.01 0.02 1 401 37 39 LYS HB2 H 1.86 0.02 2 402 37 39 LYS HB3 H 1.69 0.02 2 403 37 39 LYS HE2 H 2.89 0.02 2 404 37 39 LYS HE3 H 3.00 0.02 2 405 37 39 LYS HG2 H 1.40 0.02 1 406 37 39 LYS C C 179.1 0.3 1 407 37 39 LYS CA C 55.7 0.3 1 408 37 39 LYS CB C 32.8 0.3 1 409 37 39 LYS CD C 27.6 0.3 1 410 37 39 LYS CE C 41.0 0.3 1 411 37 39 LYS CG C 23.3 0.3 1 412 37 39 LYS N N 117.6 0.3 1 413 38 40 LEU H H 6.87 0.02 1 414 38 40 LEU HA H 3.54 0.02 1 415 38 40 LEU HB2 H 1.69 0.02 2 416 38 40 LEU HB3 H 1.54 0.02 2 417 38 40 LEU HD1 H 0.38 0.02 1 418 38 40 LEU HD2 H 0.17 0.02 1 419 38 40 LEU HG H 1.28 0.02 1 420 38 40 LEU C C 177.2 0.3 1 421 38 40 LEU CA C 56.6 0.3 1 422 38 40 LEU CB C 41.1 0.3 1 423 38 40 LEU CD1 C 22.9 0.3 1 424 38 40 LEU CD2 C 20.2 0.3 1 425 38 40 LEU CG C 26.2 0.3 1 426 38 40 LEU N N 122.1 0.3 1 427 39 41 MET H H 8.22 0.02 1 428 39 41 MET HA H 3.78 0.02 1 429 39 41 MET HB2 H 1.61 0.02 2 430 39 41 MET HB3 H 1.50 0.02 2 431 39 41 MET HE H 1.79 0.02 1 432 39 41 MET HG2 H 3.12 0.02 1 433 39 41 MET C C 177.7 0.3 1 434 39 41 MET CA C 58.3 0.3 1 435 39 41 MET CB C 31.4 0.3 1 436 39 41 MET CE C 16.5 0.3 1 437 39 41 MET CG C 29.7 0.3 1 438 39 41 MET N N 119.4 0.3 1 439 40 42 ASN H H 8.27 0.02 1 440 40 42 ASN HA H 4.30 0.02 1 441 40 42 ASN HB2 H 2.70 0.02 1 442 40 42 ASN HD21 H 7.28 0.02 1 443 40 42 ASN HD22 H 6.90 0.02 1 444 40 42 ASN C C 176.9 0.3 1 445 40 42 ASN CA C 55.5 0.3 1 446 40 42 ASN CB C 37.9 0.3 1 447 40 42 ASN N N 117.1 0.3 1 448 41 43 ALA H H 7.59 0.02 1 449 41 43 ALA HA H 4.18 0.02 1 450 41 43 ALA HB H 1.46 0.02 1 451 41 43 ALA C C 180.7 0.3 1 452 41 43 ALA CA C 54.0 0.3 1 453 41 43 ALA CB C 17.1 0.3 1 454 41 43 ALA N N 122.3 0.3 1 455 42 44 TYR H H 8.70 0.02 1 456 42 44 TYR HA H 4.03 0.02 1 457 42 44 TYR HB2 H 3.19 0.02 2 458 42 44 TYR HB3 H 2.97 0.02 2 459 42 44 TYR HD1 H 7.57 0.02 3 460 42 44 TYR HD2 H 7.28 0.02 3 461 42 44 TYR HE1 H 7.13 0.02 3 462 42 44 TYR HE2 H 7.06 0.02 3 463 42 44 TYR C C 177.1 0.3 1 464 42 44 TYR CA C 61.7 0.3 1 465 42 44 TYR CB C 36.7 0.3 1 466 42 44 TYR N N 119.6 0.3 1 467 43 45 CYS H H 8.35 0.02 1 468 43 45 CYS HA H 3.71 0.02 1 469 43 45 CYS HB2 H 3.19 0.02 2 470 43 45 CYS HB3 H 3.01 0.02 2 471 43 45 CYS HG H 2.76 0.02 1 472 43 45 CYS C C 176.9 0.3 1 473 43 45 CYS CA C 64.7 0.3 1 474 43 45 CYS CB C 39.3 0.3 1 475 43 45 CYS N N 118.0 0.3 1 476 44 46 ASP H H 8.41 0.02 1 477 44 46 ASP HA H 4.35 0.02 1 478 44 46 ASP HB2 H 2.76 0.02 2 479 44 46 ASP HB3 H 2.68 0.02 2 480 44 46 ASP C C 178.6 0.3 1 481 44 46 ASP CA C 55.8 0.3 1 482 44 46 ASP CB C 39.3 0.3 1 483 44 46 ASP N N 119.7 0.3 1 484 45 47 ARG H H 7.68 0.02 1 485 45 47 ARG HA H 4.03 0.02 1 486 45 47 ARG HB2 H 1.88 0.02 2 487 45 47 ARG HB3 H 1.74 0.02 2 488 45 47 ARG HD2 H 3.23 0.02 2 489 45 47 ARG HD3 H 3.15 0.02 2 490 45 47 ARG C C 177.7 0.3 1 491 45 47 ARG CA C 57.0 0.3 1 492 45 47 ARG CB C 28.7 0.3 1 493 45 47 ARG CD C 42.0 0.3 1 494 45 47 ARG CG C 25.4 0.3 1 495 45 47 ARG N N 120.1 0.3 1 496 46 48 ALA H H 8.04 0.02 1 497 46 48 ALA HA H 4.18 0.02 1 498 46 48 ALA HB H 0.93 0.02 1 499 46 48 ALA C C 177.4 0.3 1 500 46 48 ALA CA C 50.7 0.3 1 501 46 48 ALA CB C 17.8 0.3 1 502 46 48 ALA N N 119.3 0.3 1 503 47 49 GLY H H 7.69 0.02 1 504 47 49 GLY HA2 H 3.89 0.02 1 505 47 49 GLY C C 174.6 0.3 1 506 47 49 GLY CA C 45.2 0.3 1 507 47 49 GLY N N 108.8 0.3 1 508 48 50 LEU H H 8.01 0.02 1 509 48 50 LEU HA H 4.66 0.02 1 510 48 50 LEU HB2 H 1.67 0.02 2 511 48 50 LEU HB3 H 1.54 0.02 2 512 48 50 LEU HD1 H 0.92 0.02 1 513 48 50 LEU HD2 H 0.78 0.02 1 514 48 50 LEU HG H 1.37 0.02 1 515 48 50 LEU C C 175.6 0.3 1 516 48 50 LEU CA C 51.6 0.3 1 517 48 50 LEU CB C 45.2 0.3 1 518 48 50 LEU CD1 C 21.4 0.3 1 519 48 50 LEU CD2 C 20.7 0.3 1 520 48 50 LEU CG C 25.2 0.3 1 521 48 50 LEU N N 119.6 0.3 1 522 49 51 SER H H 8.07 0.02 1 523 49 51 SER HA H 4.68 0.02 1 524 49 51 SER HB2 H 3.97 0.02 2 525 49 51 SER HB3 H 3.78 0.02 2 526 49 51 SER C C 176.0 0.3 1 527 49 51 SER CA C 55.2 0.3 1 528 49 51 SER CB C 62.9 0.3 1 529 49 51 SER N N 113.9 0.3 1 530 50 52 MET H H 9.10 0.02 1 531 50 52 MET HA H 4.37 0.02 1 532 50 52 MET HB2 H 2.11 0.02 2 533 50 52 MET HB3 H 2.07 0.02 2 534 50 52 MET HE H 1.94 0.02 1 535 50 52 MET HG2 H 2.70 0.02 1 536 50 52 MET C C 177.1 0.3 1 537 50 52 MET CA C 56.1 0.3 1 538 50 52 MET CB C 31.1 0.3 1 539 50 52 MET CG C 31.8 0.3 1 540 50 52 MET N N 127.4 0.3 1 541 51 53 GLN H H 8.13 0.02 1 542 51 53 GLN HA H 4.20 0.02 1 543 51 53 GLN HB2 H 2.13 0.02 2 544 51 53 GLN HB3 H 1.97 0.02 2 545 51 53 GLN HE21 H 7.21 0.02 1 546 51 53 GLN HG2 H 2.73 0.02 2 547 51 53 GLN HG3 H 2.39 0.02 2 548 51 53 GLN C C 177.5 0.3 1 549 51 53 GLN CA C 56.7 0.3 1 550 51 53 GLN CB C 28.0 0.3 1 551 51 53 GLN CG C 33.2 0.3 1 552 51 53 GLN N N 114.7 0.3 1 553 52 54 VAL H H 7.48 0.02 1 554 52 54 VAL HA H 4.41 0.02 1 555 52 54 VAL HB H 2.38 0.02 1 556 52 54 VAL HG1 H 1.02 0.02 1 557 52 54 VAL HG2 H 0.90 0.02 1 558 52 54 VAL C C 175.3 0.3 1 559 52 54 VAL CA C 60.6 0.3 1 560 52 54 VAL CB C 31.5 0.3 1 561 52 54 VAL CG1 C 20.2 0.3 1 562 52 54 VAL CG2 C 18.9 0.3 1 563 52 54 VAL N N 112.5 0.3 1 564 53 55 VAL H H 7.25 0.02 1 565 53 55 VAL HA H 4.57 0.02 1 566 53 55 VAL HB H 2.05 0.02 1 567 53 55 VAL HG1 H 0.78 0.02 1 568 53 55 VAL HG2 H 0.62 0.02 1 569 53 55 VAL C C 176.7 0.3 1 570 53 55 VAL CA C 59.5 0.3 1 571 53 55 VAL CB C 28.8 0.3 1 572 53 55 VAL CG1 C 22.2 0.3 1 573 53 55 VAL CG2 C 19.9 0.3 1 574 53 55 VAL N N 115.9 0.3 1 575 54 56 ARG H H 8.26 0.02 1 576 54 56 ARG HA H 4.42 0.02 1 577 54 56 ARG HB2 H 1.67 0.02 2 578 54 56 ARG HB3 H 1.62 0.02 2 579 54 56 ARG HD2 H 3.21 0.02 2 580 54 56 ARG HD3 H 3.07 0.02 2 581 54 56 ARG HE H 8.13 0.02 1 582 54 56 ARG HG2 H 1.37 0.02 2 583 54 56 ARG HG3 H 1.30 0.02 2 584 54 56 ARG C C 173.2 0.3 1 585 54 56 ARG CA C 53.0 0.3 1 586 54 56 ARG CB C 31.4 0.3 1 587 54 56 ARG CD C 41.9 0.3 1 588 54 56 ARG CG C 25.7 0.3 1 589 54 56 ARG N N 122.2 0.3 1 590 55 57 PHE H H 8.81 0.02 1 591 55 57 PHE HA H 5.43 0.02 1 592 55 57 PHE HB2 H 2.74 0.02 2 593 55 57 PHE HB3 H 2.57 0.02 2 594 55 57 PHE HD1 H 6.82 0.02 3 595 55 57 PHE HD2 H 6.47 0.02 3 596 55 57 PHE HE1 H 6.99 0.02 1 597 55 57 PHE C C 175.7 0.3 1 598 55 57 PHE CA C 55.1 0.3 1 599 55 57 PHE CB C 40.8 0.3 1 600 55 57 PHE N N 118.3 0.3 1 601 56 58 ARG H H 9.54 0.02 1 602 56 58 ARG HA H 5.27 0.02 1 603 56 58 ARG HB2 H 1.48 0.02 2 604 56 58 ARG HB3 H 1.32 0.02 2 605 56 58 ARG HH11 H 6.98 0.02 1 606 56 58 ARG HH12 H 6.85 0.02 1 607 56 58 ARG HH21 H 6.74 0.02 1 608 56 58 ARG HH22 H 6.46 0.02 1 609 56 58 ARG C C 173.7 0.3 1 610 56 58 ARG CA C 53.8 0.3 1 611 56 58 ARG CB C 33.8 0.3 1 612 56 58 ARG CD C 40.4 0.3 1 613 56 58 ARG CG C 25.7 0.3 1 614 56 58 ARG N N 121.5 0.3 1 615 57 59 PHE H H 8.96 0.02 1 616 57 59 PHE HA H 5.14 0.02 1 617 57 59 PHE HB2 H 3.00 0.02 2 618 57 59 PHE HB3 H 2.75 0.02 2 619 57 59 PHE HD1 H 7.33 0.02 3 620 57 59 PHE HD2 H 7.16 0.02 3 621 57 59 PHE HE1 H 7.39 0.02 3 622 57 59 PHE HE2 H 7.38 0.02 3 623 57 59 PHE C C 174.9 0.3 1 624 57 59 PHE CA C 53.5 0.3 1 625 57 59 PHE CB C 41.1 0.3 1 626 57 59 PHE N N 121.2 0.3 1 627 58 60 ASP H H 9.12 0.02 1 628 58 60 ASP HA H 3.95 0.02 1 629 58 60 ASP HB2 H 2.58 0.02 1 630 58 60 ASP C C 175.8 0.3 1 631 58 60 ASP CA C 52.9 0.3 1 632 58 60 ASP CB C 36.8 0.3 1 633 58 60 ASP N N 132.0 0.3 1 634 59 61 GLY H H 8.76 0.02 1 635 59 61 GLY HA2 H 4.08 0.02 2 636 59 61 GLY HA3 H 3.42 0.02 2 637 59 61 GLY C C 173.9 0.3 1 638 59 61 GLY CA C 44.2 0.3 1 639 59 61 GLY N N 102.8 0.3 1 640 60 62 GLN H H 7.80 0.02 1 641 60 62 GLN HA H 4.93 0.02 1 642 60 62 GLN HB2 H 2.18 0.02 2 643 60 62 GLN HB3 H 1.99 0.02 2 644 60 62 GLN HG2 H 2.35 0.02 1 645 60 62 GLN CA C 51.0 0.3 1 646 60 62 GLN CB C 29.0 0.3 1 647 60 62 GLN CG C 33.0 0.3 1 648 60 62 GLN N N 120.8 0.3 1 649 61 63 PRO HA H 4.40 0.02 1 650 61 63 PRO HB2 H 2.42 0.02 1 651 61 63 PRO HD2 H 3.80 0.02 2 652 61 63 PRO HD3 H 3.66 0.02 2 653 61 63 PRO HG2 H 1.95 0.02 1 654 61 63 PRO C C 176.2 0.3 1 655 61 63 PRO CA C 62.1 0.3 1 656 61 63 PRO CB C 30.5 0.3 1 657 61 63 PRO CD C 49.3 0.3 1 658 61 63 PRO CG C 26.2 0.3 1 659 61 63 PRO N N 131.0 0.3 1 660 62 64 ILE H H 8.10 0.02 1 661 62 64 ILE HA H 4.37 0.02 1 662 62 64 ILE HB H 1.71 0.02 1 663 62 64 ILE HD1 H 0.57 0.02 1 664 62 64 ILE HG12 H 1.51 0.02 2 665 62 64 ILE HG13 H 1.35 0.02 2 666 62 64 ILE HG2 H 0.84 0.02 1 667 62 64 ILE C C 174.9 0.3 1 668 62 64 ILE CA C 58.0 0.3 1 669 62 64 ILE CB C 38.7 0.3 1 670 62 64 ILE CD1 C 18.3 0.3 1 671 62 64 ILE CG1 C 31.4 0.3 1 672 62 64 ILE CG2 C 25.2 0.3 1 673 62 64 ILE N N 120.3 0.3 1 674 63 65 ASN H H 9.27 0.02 1 675 63 65 ASN HA H 4.93 0.02 1 676 63 65 ASN HB2 H 2.85 0.02 2 677 63 65 ASN HB3 H 2.72 0.02 2 678 63 65 ASN HD21 H 7.86 0.02 1 679 63 65 ASN C C 175.6 0.3 1 680 63 65 ASN CA C 51.0 0.3 1 681 63 65 ASN CB C 40.5 0.3 1 682 63 65 ASN N N 124.8 0.3 1 683 64 66 GLU H H 8.95 0.02 1 684 64 66 GLU HA H 4.90 0.02 1 685 64 66 GLU HB2 H 1.91 0.02 2 686 64 66 GLU HB3 H 1.81 0.02 2 687 64 66 GLU HG2 H 2.20 0.02 1 688 64 66 GLU C C 175.5 0.3 1 689 64 66 GLU CA C 58.1 0.3 1 690 64 66 GLU CB C 29.0 0.3 1 691 64 66 GLU CG C 35.2 0.3 1 692 64 66 GLU N N 120.7 0.3 1 693 65 67 ASN H H 8.33 0.02 1 694 65 67 ASN HA H 4.73 0.02 1 695 65 67 ASN HB2 H 2.74 0.02 1 696 65 67 ASN C C 176.6 0.3 1 697 65 67 ASN CA C 54.7 0.3 1 698 65 67 ASN CB C 37.9 0.3 1 699 65 67 ASN N N 112.7 0.3 1 700 66 68 ASP H H 7.63 0.02 1 701 66 68 ASP HA H 4.25 0.02 1 702 66 68 ASP HB2 H 2.85 0.02 2 703 66 68 ASP HB3 H 2.41 0.02 2 704 66 68 ASP C C 174.1 0.3 1 705 66 68 ASP CA C 54.0 0.3 1 706 66 68 ASP CB C 40.7 0.3 1 707 66 68 ASP N N 122.5 0.3 1 708 67 69 THR H H 8.51 0.02 1 709 67 69 THR HA H 4.44 0.02 1 710 67 69 THR HB H 4.29 0.02 1 711 67 69 THR HG1 H 4.98 0.02 1 712 67 69 THR HG2 H 0.94 0.02 1 713 67 69 THR C C 178.6 0.3 1 714 67 69 THR CA C 56.8 0.3 1 715 67 69 THR CB C 63.8 0.3 1 716 67 69 THR CG2 C 21.1 0.3 1 717 67 69 THR N N 109.4 0.3 1 718 68 70 PRO HA H 4.05 0.02 1 719 68 70 PRO HB2 H 2.08 0.02 2 720 68 70 PRO HB3 H 2.01 0.02 2 721 68 70 PRO HD2 H 3.84 0.02 2 722 68 70 PRO HD3 H 3.61 0.02 2 723 68 70 PRO HG2 H 1.87 0.02 1 724 68 70 PRO CA C 64.2 0.3 1 725 68 70 PRO CB C 30.1 0.3 1 726 68 70 PRO CG C 27.7 0.3 1 727 68 70 PRO N N 114.5 0.3 1 728 69 71 THR H H 7.67 0.02 1 729 69 71 THR HA H 4.22 0.02 1 730 69 71 THR HB H 4.27 0.02 1 731 69 71 THR HG1 H 4.74 0.02 1 732 69 71 THR HG2 H 1.06 0.02 1 733 69 71 THR C C 177.4 0.3 1 734 69 71 THR CA C 65.3 0.3 1 735 69 71 THR CB C 67.7 0.3 1 736 69 71 THR N N 111.3 0.3 1 737 70 72 SER H H 8.67 0.02 1 738 70 72 SER HA H 4.14 0.02 1 739 70 72 SER HB2 H 3.97 0.02 2 740 70 72 SER HB3 H 3.82 0.02 2 741 70 72 SER C C 176.4 0.3 1 742 70 72 SER CA C 60.8 0.3 1 743 70 72 SER CB C 67.9 0.3 1 744 70 72 SER N N 124.0 0.3 1 745 71 73 LEU H H 7.57 0.02 1 746 71 73 LEU HA H 4.25 0.02 1 747 71 73 LEU HB2 H 1.67 0.02 2 748 71 73 LEU HB3 H 1.62 0.02 2 749 71 73 LEU HD1 H 0.90 0.02 1 750 71 73 LEU HD2 H 0.72 0.02 1 751 71 73 LEU HG H 1.43 0.02 1 752 71 73 LEU C C 177.2 0.3 1 753 71 73 LEU CA C 55.0 0.3 1 754 71 73 LEU CB C 39.3 0.3 1 755 71 73 LEU CD1 C 21.1 0.3 1 756 71 73 LEU CD2 C 20.6 0.3 1 757 71 73 LEU CG C 25.3 0.3 1 758 71 73 LEU N N 121.2 0.3 1 759 72 74 GLU H H 7.70 0.02 1 760 72 74 GLU HA H 3.87 0.02 1 761 72 74 GLU HB2 H 1.62 0.02 2 762 72 74 GLU HB3 H 1.47 0.02 2 763 72 74 GLU HG2 H 2.28 0.02 2 764 72 74 GLU HG3 H 2.13 0.02 2 765 72 74 GLU C C 176.1 0.3 1 766 72 74 GLU CA C 56.0 0.3 1 767 72 74 GLU CB C 24.9 0.3 1 768 72 74 GLU CG C 34.8 0.3 1 769 72 74 GLU N N 115.8 0.3 1 770 73 75 MET H H 8.08 0.02 1 771 73 75 MET HA H 4.20 0.02 1 772 73 75 MET HB2 H 1.30 0.02 1 773 73 75 MET HE H 1.75 0.02 1 774 73 75 MET C C 175.3 0.3 1 775 73 75 MET CA C 55.4 0.3 1 776 73 75 MET CB C 33.9 0.3 1 777 73 75 MET CG C 32.1 0.3 1 778 73 75 MET N N 116.9 0.3 1 779 74 76 GLU H H 9.30 0.02 1 780 74 76 GLU HA H 4.44 0.02 1 781 74 76 GLU HB2 H 2.18 0.02 2 782 74 76 GLU HB3 H 1.77 0.02 2 783 74 76 GLU HG2 H 2.67 0.02 2 784 74 76 GLU HG3 H 2.32 0.02 2 785 74 76 GLU C C 174.5 0.3 1 786 74 76 GLU CA C 52.6 0.3 1 787 74 76 GLU CB C 31.8 0.3 1 788 74 76 GLU CG C 34.3 0.3 1 789 74 76 GLU N N 121.7 0.3 1 790 75 77 GLU H H 8.37 0.02 1 791 75 77 GLU HA H 4.49 0.02 1 792 75 77 GLU HB2 H 2.10 0.02 2 793 75 77 GLU HB3 H 2.01 0.02 2 794 75 77 GLU HG2 H 2.45 0.02 2 795 75 77 GLU HG3 H 1.80 0.02 2 796 75 77 GLU C C 177.9 0.3 1 797 75 77 GLU CA C 56.5 0.3 1 798 75 77 GLU CB C 28.3 0.3 1 799 75 77 GLU CG C 32.7 0.3 1 800 75 77 GLU N N 120.5 0.3 1 801 76 78 GLY H H 9.17 0.02 1 802 76 78 GLY HA2 H 4.22 0.02 2 803 76 78 GLY HA3 H 3.58 0.02 2 804 76 78 GLY C C 174.3 0.3 1 805 76 78 GLY CA C 44.0 0.3 1 806 76 78 GLY N N 116.8 0.3 1 807 77 79 ASP H H 8.06 0.02 1 808 77 79 ASP HA H 4.81 0.02 1 809 77 79 ASP HB2 H 2.83 0.02 2 810 77 79 ASP HB3 H 2.68 0.02 2 811 77 79 ASP C C 174.1 0.3 1 812 77 79 ASP CA C 54.5 0.3 1 813 77 79 ASP CB C 40.7 0.3 1 814 77 79 ASP N N 122.0 0.3 1 815 78 80 THR H H 8.37 0.02 1 816 78 80 THR HA H 5.17 0.02 1 817 78 80 THR HB H 4.00 0.02 1 818 78 80 THR HG1 H 5.32 0.02 1 819 78 80 THR HG2 H 1.09 0.02 1 820 78 80 THR C C 174.1 0.3 1 821 78 80 THR CA C 61.0 0.3 1 822 78 80 THR CB C 69.9 0.3 1 823 78 80 THR CG2 C 21.1 0.3 1 824 78 80 THR N N 113.9 0.3 1 825 79 81 ILE H H 9.42 0.02 1 826 79 81 ILE HA H 4.64 0.02 1 827 79 81 ILE HB H 1.76 0.02 1 828 79 81 ILE HD1 H 0.57 0.02 1 829 79 81 ILE HG12 H 0.95 0.02 2 830 79 81 ILE HG13 H 0.91 0.02 2 831 79 81 ILE HG2 H 0.79 0.02 1 832 79 81 ILE C C 174.2 0.3 1 833 79 81 ILE CA C 58.9 0.3 1 834 79 81 ILE CB C 39.6 0.3 1 835 79 81 ILE CD1 C 13.5 0.3 1 836 79 81 ILE CG1 C 27.0 0.3 1 837 79 81 ILE CG2 C 17.6 0.3 1 838 79 81 ILE N N 127.5 0.3 1 839 80 82 GLU H H 9.03 0.02 1 840 80 82 GLU HA H 4.95 0.02 1 841 80 82 GLU HB2 H 2.01 0.02 2 842 80 82 GLU HB3 H 1.90 0.02 2 843 80 82 GLU HG2 H 2.28 0.02 2 844 80 82 GLU HG3 H 2.15 0.02 2 845 80 82 GLU C C 175.3 0.3 1 846 80 82 GLU CA C 54.0 0.3 1 847 80 82 GLU CB C 31.5 0.3 1 848 80 82 GLU CG C 35.2 0.3 1 849 80 82 GLU N N 126.0 0.3 1 850 81 83 VAL H H 7.84 0.02 1 851 81 83 VAL HA H 4.55 0.02 1 852 81 83 VAL HB H 1.46 0.02 1 853 81 83 VAL HG1 H 0.46 0.02 1 854 81 83 VAL HG2 H 0.17 0.02 1 855 81 83 VAL C C 174.6 0.3 1 856 81 83 VAL CA C 59.0 0.3 1 857 81 83 VAL CB C 32.1 0.3 1 858 81 83 VAL CG1 C 20.5 0.3 1 859 81 83 VAL CG2 C 19.2 0.3 1 860 81 83 VAL N N 122.2 0.3 1 861 82 84 TYR H H 8.68 0.02 1 862 82 84 TYR HA H 4.69 0.02 1 863 82 84 TYR HB3 H 2.74 0.02 1 864 82 84 TYR HD1 H 6.74 0.02 1 865 82 84 TYR C C 173.0 0.3 1 866 82 84 TYR CA C 53.6 0.3 1 867 82 84 TYR CB C 38.1 0.3 1 868 82 84 TYR N N 125.5 0.3 1 869 83 85 GLN H H 8.37 0.02 1 870 83 85 GLN HA H 4.58 0.02 1 871 83 85 GLN HB2 H 2.00 0.02 2 872 83 85 GLN HB3 H 1.86 0.02 2 873 83 85 GLN HG2 H 2.31 0.02 2 874 83 85 GLN HG3 H 2.25 0.02 2 875 83 85 GLN C C 175.5 0.3 1 876 83 85 GLN CA C 53.5 0.3 1 877 83 85 GLN CB C 29.7 0.3 1 878 83 85 GLN CG C 32.9 0.3 1 879 83 85 GLN N N 119.6 0.3 1 880 84 86 GLN H H 8.51 0.02 1 881 84 86 GLN HA H 4.28 0.02 1 882 84 86 GLN HB2 H 2.01 0.02 2 883 84 86 GLN HB3 H 1.88 0.02 2 884 84 86 GLN HE21 H 7.59 0.02 1 885 84 86 GLN HE22 H 7.47 0.02 1 886 84 86 GLN HG2 H 2.24 0.02 1 887 84 86 GLN C C 175.3 0.3 1 888 84 86 GLN CA C 54.6 0.3 1 889 84 86 GLN CB C 28.4 0.3 1 890 84 86 GLN CG C 32.3 0.3 1 891 84 86 GLN N N 123.8 0.3 1 892 85 87 GLN H H 8.62 0.02 1 893 85 87 GLN HA H 4.45 0.02 1 894 85 87 GLN HB2 H 2.15 0.02 2 895 85 87 GLN HB3 H 1.96 0.02 2 896 85 87 GLN HE21 H 7.57 0.02 1 897 85 87 GLN HE22 H 7.45 0.02 1 898 85 87 GLN HG2 H 2.40 0.02 1 899 85 87 GLN C C 176.1 0.3 1 900 85 87 GLN CA C 54.0 0.3 1 901 85 87 GLN CB C 28.3 0.3 1 902 85 87 GLN CG C 32.1 0.3 1 903 85 87 GLN N N 123.7 0.3 1 904 86 88 THR H H 8.32 0.02 1 905 86 88 THR HA H 4.41 0.02 1 906 86 88 THR HB H 4.28 0.02 1 907 86 88 THR HG1 H 4.60 0.02 1 908 86 88 THR HG2 H 1.18 0.02 1 909 86 88 THR C C 175.0 0.3 1 910 86 88 THR CA C 60.2 0.3 1 911 86 88 THR CB C 68.2 0.3 1 912 86 88 THR CG2 C 20.1 0.3 1 913 86 88 THR N N 116.2 0.3 1 914 87 89 GLY H H 8.46 0.02 1 915 87 89 GLY HA2 H 3.97 0.02 1 916 87 89 GLY C C 173.6 0.3 1 917 87 89 GLY CA C 43.9 0.3 1 918 87 89 GLY N N 112.3 0.3 1 919 88 90 GLY H H 7.96 0.02 1 920 88 90 GLY HA2 H 3.74 0.02 1 921 88 90 GLY CA C 44.6 0.3 1 922 88 90 GLY N N 115.7 0.3 1 stop_ save_