data_19641 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 3rCWP7D, variant of Imunoglobulin light-chain of lambda 3 ; _BMRB_accession_number 19641 _BMRB_flat_file_name bmr19641.str _Entry_type original _Submission_date 2013-11-27 _Accession_date 2013-11-27 _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 Gil-Rodriguez Paloma C. . 2 Amero Carlos D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 467 "13C chemical shifts" 322 "15N chemical shifts" 107 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-04-15 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 19671 '3rC34Y, variant of Imunoglobulin light-chain of lambda 3' stop_ _Original_release_date 2015-04-15 save_ ############################# # Citation for this entry # ############################# save_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; (1)H, (15)N and (13)C resonance assignments for 3rC and 3rCWP: amyloidogenic variants of imunoglobulin lambda 3 light-chain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24816896 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gil-Rodriguez Paloma C. . 2 Amero Carlos D. . stop_ _Journal_abbreviation 'Biomol NMR Assign.' _Journal_volume 9 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 139 _Page_last 142 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 3rCWP7D _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 3rCWP7D $3rCWP7D stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_3rCWP7D _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 3rCWP7D _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; SYELTQDPSVSVSPGQTASI TCSGDKLGDKYAYWYQQKPG QSPVLVIYQDSKRPSGIPER FSGSNSGNTATLTISGTQAM DEADYYCQAADSSGAVVFGG GTKLTVL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 SER 2 1 TYR 3 2 GLU 4 3 LEU 5 4 THR 6 5 GLN 7 6 ASP 8 7 PRO 9 8 SER 10 9 VAL 11 10 SER 12 11 VAL 13 12 SER 14 13 PRO 15 14 GLY 16 15 GLN 17 16 THR 18 17 ALA 19 18 SER 20 19 ILE 21 20 THR 22 21 CYS 23 22 SER 24 23 GLY 25 24 ASP 26 25 LYS 27 26 LEU 28 27 GLY 29 28 ASP 30 29 LYS 31 30 TYR 32 31 ALA 33 32 TYR 34 33 TRP 35 34 TYR 36 35 GLN 37 36 GLN 38 37 LYS 39 38 PRO 40 39 GLY 41 40 GLN 42 41 SER 43 42 PRO 44 43 VAL 45 44 LEU 46 45 VAL 47 46 ILE 48 47 TYR 49 48 GLN 50 49 ASP 51 50 SER 52 51 LYS 53 52 ARG 54 53 PRO 55 54 SER 56 55 GLY 57 56 ILE 58 57 PRO 59 58 GLU 60 59 ARG 61 60 PHE 62 61 SER 63 62 GLY 64 63 SER 65 64 ASN 66 65 SER 67 66 GLY 68 67 ASN 69 68 THR 70 69 ALA 71 70 THR 72 71 LEU 73 72 THR 74 73 ILE 75 74 SER 76 75 GLY 77 76 THR 78 77 GLN 79 78 ALA 80 79 MET 81 80 ASP 82 81 GLU 83 82 ALA 84 83 ASP 85 84 TYR 86 85 TYR 87 86 CYS 88 87 GLN 89 88 ALA 90 89 ALA 91 90 ASP 92 91 SER 93 92 SER 94 93 GLY 95 94 ALA 96 95 VAL 97 96 VAL 98 97 PHE 99 98 GLY 100 99 GLY 101 100 GLY 102 101 THR 103 102 LYS 104 103 LEU 105 104 THR 106 105 VAL 107 106 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-23 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 19671 3rC34Y 100.00 107 97.20 97.20 1.25e-66 PDB 4AIX "Crystallographic Structure Of An Amyloidogenic Variant, 3rc34y, Of The Germinal Line Lambda 3" 100.00 107 97.20 97.20 1.25e-66 PDB 4AJ0 "Crystallographic Structure Of An Amyloidogenic Variant, 3rcw, Of The Germinal Line Lambda 3" 100.00 107 98.13 98.13 9.00e-68 GB AAR02898 "immunoglobulin lambda light chain variable region [Homo sapiens]" 71.03 78 97.37 97.37 8.69e-45 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $3rCWP7D 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 $3rCWP7D 'recombinant technology' . Escherichia coli . pET-22b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details N15 loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $3rCWP7D 1 mM [U-15N] 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'N15 C13' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $3rCWP7D 1 mM '[U-13C; U-15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 7.9 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details processing save_ save_CARA _Saveframe_category software _Name CARA _Version 1.8.4 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details 'Data analysis' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 700 _Details 'with cryo probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.02 . M pH 6 . pH temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' '3D HNCO' '3D HNCACB' '3D C(CO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 3rCWP7D _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 1 2 TYR C C 176.4 0.3 1 2 1 2 TYR CA C 63.6 0.3 1 3 1 2 TYR CB C 33.2 0.3 1 4 2 3 GLU H H 8.81 0.02 1 5 2 3 GLU HA H 3.86 0.02 1 6 2 3 GLU HB2 H 2.03 0.02 2 7 2 3 GLU HB3 H 2.06 0.02 2 8 2 3 GLU HG2 H 2.32 0.02 2 9 2 3 GLU HG3 H 2.34 0.02 2 10 2 3 GLU CA C 58.4 0.3 1 11 2 3 GLU CB C 29 0.3 1 12 2 3 GLU N N 119.1 0.3 1 13 4 5 THR H H 9.43 0.02 1 14 4 5 THR HA H 4.48 0.02 1 15 4 5 THR HB H 4.06 0.02 1 16 4 5 THR HG2 H 1.17 0.02 1 17 4 5 THR C C 174.2 0.3 1 18 4 5 THR CA C 62.7 0.3 1 19 4 5 THR CB C 70 0.3 1 20 4 5 THR CG2 C 21.6 0.3 1 21 4 5 THR N N 118.1 0.3 1 22 5 6 GLN H H 8.86 0.02 1 23 5 6 GLN HA H 5.14 0.02 1 24 5 6 GLN HB2 H 1.71 0.02 2 25 5 6 GLN HB3 H 1.79 0.02 2 26 5 6 GLN HG2 H 2.11 0.02 2 27 5 6 GLN HG3 H 2.18 0.02 2 28 5 6 GLN C C 175.6 0.3 1 29 5 6 GLN CA C 54.1 0.3 1 30 5 6 GLN CB C 33.3 0.3 1 31 5 6 GLN CG C 36.7 0.3 1 32 5 6 GLN N N 125.6 0.3 1 33 6 7 ASP H H 8.96 0.02 1 34 6 7 ASP HA H 4.82 0.02 1 35 6 7 ASP HB2 H 2.78 0.02 2 36 6 7 ASP HB3 H 2.49 0.02 2 37 6 7 ASP CA C 53 0.3 1 38 6 7 ASP CB C 40.6 0.3 1 39 6 7 ASP N N 125 0.3 1 40 7 8 PRO HA H 4.58 0.02 1 41 7 8 PRO HB2 H 2.18 0.02 2 42 7 8 PRO HB3 H 2.78 0.02 2 43 7 8 PRO C C 178.3 0.3 1 44 7 8 PRO CA C 65.1 0.3 1 45 7 8 PRO CB C 31.9 0.3 1 46 7 8 PRO CG C 27.5 0.3 1 47 8 9 SER H H 7.77 0.02 1 48 8 9 SER HA H 5.34 0.02 1 49 8 9 SER HB2 H 3.89 0.02 2 50 8 9 SER HB3 H 3.82 0.02 2 51 8 9 SER C C 172.3 0.3 1 52 8 9 SER CA C 57 0.3 1 53 8 9 SER CB C 64.9 0.3 1 54 8 9 SER N N 110.4 0.3 1 55 9 10 VAL H H 8.69 0.02 1 56 9 10 VAL HA H 4.31 0.02 1 57 9 10 VAL HB H 1.75 0.02 1 58 9 10 VAL HG1 H 1.04 0.02 1 59 9 10 VAL HG2 H 0.89 0.02 1 60 9 10 VAL C C 173.4 0.3 1 61 9 10 VAL CA C 61.7 0.3 1 62 9 10 VAL CB C 36.3 0.3 1 63 9 10 VAL CG1 C 22 0.3 1 64 9 10 VAL CG2 C 20.8 0.3 1 65 9 10 VAL N N 124.6 0.3 1 66 10 11 SER H H 8.55 0.02 1 67 10 11 SER HA H 5.78 0.02 1 68 10 11 SER HB2 H 3.69 0.02 2 69 10 11 SER HB3 H 3.62 0.02 2 70 10 11 SER C C 173.8 0.3 1 71 10 11 SER CA C 56.1 0.3 1 72 10 11 SER CB C 65.2 0.3 1 73 10 11 SER N N 121.3 0.3 1 74 11 12 VAL H H 8.58 0.02 1 75 11 12 VAL HA H 4.75 0.02 1 76 11 12 VAL HB H 2.19 0.02 1 77 11 12 VAL HG1 H 0.75 0.02 1 78 11 12 VAL HG2 H 0.83 0.02 1 79 11 12 VAL C C 173.7 0.3 1 80 11 12 VAL CA C 58.8 0.3 1 81 11 12 VAL CB C 36.1 0.3 1 82 11 12 VAL CG1 C 19.3 0.3 1 83 11 12 VAL CG2 C 21.7 0.3 1 84 11 12 VAL N N 118.7 0.3 1 85 12 13 SER H H 8.27 0.02 1 86 12 13 SER HA H 4.95 0.02 1 87 12 13 SER HB2 H 3.5 0.02 2 88 12 13 SER HB3 H 3.86 0.02 2 89 12 13 SER CA C 56.8 0.3 1 90 12 13 SER CB C 62.4 0.3 1 91 12 13 SER N N 118.3 0.3 1 92 13 14 PRO HA H 4.03 0.02 1 93 13 14 PRO C C 177.9 0.3 1 94 13 14 PRO CA C 63.8 0.3 1 95 13 14 PRO CB C 31 0.3 1 96 13 14 PRO CG C 27.9 0.3 1 97 14 15 GLY H H 9.75 0.02 1 98 14 15 GLY HA2 H 3.25 0.02 2 99 14 15 GLY HA3 H 4.32 0.02 2 100 14 15 GLY C C 174.5 0.3 1 101 14 15 GLY CA C 44.9 0.3 1 102 14 15 GLY N N 113.5 0.3 1 103 15 16 GLN H H 7.99 0.02 1 104 15 16 GLN HA H 4.4 0.02 1 105 15 16 GLN HB2 H 2.23 0.02 2 106 15 16 GLN HB3 H 2.18 0.02 2 107 15 16 GLN HG2 H 2.37 0.02 1 108 15 16 GLN HG3 H 2.37 0.02 1 109 15 16 GLN HE21 H 7.59 0.02 1 110 15 16 GLN HE22 H 6.98 0.02 1 111 15 16 GLN C C 175.5 0.3 1 112 15 16 GLN CA C 55 0.3 1 113 15 16 GLN CB C 29.5 0.3 1 114 15 16 GLN CG C 34.2 0.3 1 115 15 16 GLN N N 120.8 0.3 1 116 15 16 GLN NE2 N 110.5 0.3 1 117 16 17 THR H H 8.88 0.02 1 118 16 17 THR HA H 4.89 0.02 1 119 16 17 THR HB H 3.91 0.02 1 120 16 17 THR HG2 H 0.86 0.02 1 121 16 17 THR C C 173.5 0.3 1 122 16 17 THR CA C 62.4 0.3 1 123 16 17 THR CB C 69.5 0.3 1 124 16 17 THR CG2 C 21.1 0.3 1 125 16 17 THR N N 121 0.3 1 126 17 18 ALA H H 9.05 0.02 1 127 17 18 ALA HA H 4.58 0.02 1 128 17 18 ALA HB H 1.12 0.02 1 129 17 18 ALA C C 175.2 0.3 1 130 17 18 ALA CA C 50 0.3 1 131 17 18 ALA CB C 21.5 0.3 1 132 17 18 ALA N N 131.7 0.3 1 133 18 19 SER H H 8.18 0.02 1 134 18 19 SER HA H 5 0.02 1 135 18 19 SER HB2 H 3.5 0.02 2 136 18 19 SER HB3 H 3.43 0.02 2 137 18 19 SER C C 172.8 0.3 1 138 18 19 SER CA C 56.9 0.3 1 139 18 19 SER CB C 64.1 0.3 1 140 18 19 SER N N 116.2 0.3 1 141 19 20 ILE H H 9.13 0.02 1 142 19 20 ILE HA H 4.32 0.02 1 143 19 20 ILE HB H 1.45 0.02 1 144 19 20 ILE HG12 H 1.15 0.02 2 145 19 20 ILE HG13 H 1.22 0.02 2 146 19 20 ILE HG2 H 0.32 0.02 1 147 19 20 ILE HD1 H 0.8 0.02 1 148 19 20 ILE C C 174.4 0.3 1 149 19 20 ILE CA C 60.4 0.3 1 150 19 20 ILE CB C 40 0.3 1 151 19 20 ILE CG1 C 27.8 0.3 1 152 19 20 ILE CG2 C 21.5 0.3 1 153 19 20 ILE N N 126.7 0.3 1 154 20 21 THR H H 8.45 0.02 1 155 20 21 THR HA H 5.36 0.02 1 156 20 21 THR HB H 4.06 0.02 1 157 20 21 THR HG2 H 1.14 0.02 1 158 20 21 THR C C 174.8 0.3 1 159 20 21 THR CA C 61.2 0.3 1 160 20 21 THR CB C 71.8 0.3 1 161 20 21 THR CG2 C 21.5 0.3 1 162 20 21 THR N N 116.8 0.3 1 163 21 22 CYS H H 9.04 0.02 1 164 21 22 CYS HA H 5.17 0.02 1 165 21 22 CYS HB2 H 3.42 0.02 2 166 21 22 CYS HB3 H 2.97 0.02 2 167 21 22 CYS C C 172.7 0.3 1 168 21 22 CYS CA C 54.8 0.3 1 169 21 22 CYS CB C 46.2 0.3 1 170 21 22 CYS N N 123.5 0.3 1 171 22 23 SER H H 9.01 0.02 1 172 22 23 SER HA H 5.67 0.02 1 173 22 23 SER HB2 H 3.85 0.02 2 174 22 23 SER HB3 H 3.77 0.02 2 175 22 23 SER C C 173.3 0.3 1 176 22 23 SER CA C 57.1 0.3 1 177 22 23 SER CB C 66.7 0.3 1 178 22 23 SER N N 119.9 0.3 1 179 23 24 GLY H H 8.22 0.02 1 180 23 24 GLY HA2 H 4.34 0.02 2 181 23 24 GLY HA3 H 4.09 0.02 2 182 23 24 GLY C C 173.2 0.3 1 183 23 24 GLY CA C 45.8 0.3 1 184 23 24 GLY N N 109.7 0.3 1 185 24 25 ASP H H 8.67 0.02 1 186 24 25 ASP HA H 4.36 0.02 1 187 24 25 ASP HB2 H 2.65 0.02 2 188 24 25 ASP HB3 H 2.62 0.02 2 189 24 25 ASP C C 178.4 0.3 1 190 24 25 ASP CA C 56.6 0.3 1 191 24 25 ASP CB C 40.6 0.3 1 192 24 25 ASP N N 122 0.3 1 193 25 26 LYS H H 8.64 0.02 1 194 25 26 LYS HA H 4.11 0.02 1 195 25 26 LYS HB2 H 1.54 0.02 2 196 25 26 LYS HB3 H 1.62 0.02 2 197 25 26 LYS C C 176.6 0.3 1 198 25 26 LYS CA C 57.3 0.3 1 199 25 26 LYS CB C 31.5 0.3 1 200 25 26 LYS N N 117.8 0.3 1 201 26 27 LEU H H 7.42 0.02 1 202 26 27 LEU HA H 3.74 0.02 1 203 26 27 LEU HB2 H 1.58 0.02 2 204 26 27 LEU HB3 H 1.4 0.02 2 205 26 27 LEU HG H 0.61 0.02 1 206 26 27 LEU CA C 57.3 0.3 1 207 26 27 LEU N N 119.6 0.3 1 208 27 28 GLY H H 7.85 0.02 1 209 27 28 GLY HA2 H 3.69 0.02 2 210 27 28 GLY HA3 H 3.8 0.02 2 211 27 28 GLY C C 174.3 0.3 1 212 27 28 GLY CA C 47 0.3 1 213 27 28 GLY N N 104.1 0.3 1 214 28 29 ASP H H 7.99 0.02 1 215 28 29 ASP HA H 4.58 0.02 1 216 28 29 ASP HB2 H 2.74 0.02 2 217 28 29 ASP HB3 H 2.81 0.02 2 218 28 29 ASP C C 175 0.3 1 219 28 29 ASP CA C 54.1 0.3 1 220 28 29 ASP CB C 40.5 0.3 1 221 28 29 ASP N N 118.7 0.3 1 222 29 30 LYS H H 7.68 0.02 1 223 29 30 LYS HA H 4.44 0.02 1 224 29 30 LYS HB2 H 1.64 0.02 2 225 29 30 LYS HB3 H 1.54 0.02 2 226 29 30 LYS HG2 H 1.38 0.02 2 227 29 30 LYS HG3 H 1.47 0.02 2 228 29 30 LYS C C 174.8 0.3 1 229 29 30 LYS CA C 54.8 0.3 1 230 29 30 LYS CB C 36.9 0.3 1 231 29 30 LYS N N 118.6 0.3 1 232 30 31 TYR H H 8.03 0.02 1 233 30 31 TYR HA H 5.16 0.02 1 234 30 31 TYR HB2 H 2.55 0.02 2 235 30 31 TYR HB3 H 3.14 0.02 2 236 30 31 TYR C C 175.3 0.3 1 237 30 31 TYR CA C 56.1 0.3 1 238 30 31 TYR CB C 41.6 0.3 1 239 30 31 TYR N N 116.7 0.3 1 240 31 32 ALA H H 9.44 0.02 1 241 31 32 ALA HA H 5.11 0.02 1 242 31 32 ALA HB H 1.29 0.02 1 243 31 32 ALA C C 176.8 0.3 1 244 31 32 ALA CA C 50.8 0.3 1 245 31 32 ALA CB C 20.4 0.3 1 246 31 32 ALA N N 123 0.3 1 247 32 33 TYR H H 8.9 0.02 1 248 32 33 TYR HA H 4.82 0.02 1 249 32 33 TYR HB2 H 2.84 0.02 2 250 32 33 TYR HB3 H 2.77 0.02 2 251 32 33 TYR HE2 H 7.31 0.02 1 252 32 33 TYR C C 173.8 0.3 1 253 32 33 TYR CA C 56.2 0.3 1 254 32 33 TYR CB C 41.8 0.3 1 255 32 33 TYR N N 120 0.3 1 256 33 34 TRP H H 9.06 0.02 1 257 33 34 TRP HA H 5.65 0.02 1 258 33 34 TRP HB2 H 2.91 0.02 2 259 33 34 TRP HB3 H 2.82 0.02 2 260 33 34 TRP HD1 H 6.59 0.02 1 261 33 34 TRP HE1 H 10.13 0.02 1 262 33 34 TRP HZ2 H 7.09 0.02 1 263 33 34 TRP C C 175.1 0.3 1 264 33 34 TRP CA C 55.3 0.3 1 265 33 34 TRP CB C 33.6 0.3 1 266 33 34 TRP N N 118.2 0.3 1 267 33 34 TRP NE1 N 129.5 0.3 1 268 34 35 TYR H H 9.61 0.02 1 269 34 35 TYR HA H 5.42 0.02 1 270 34 35 TYR HB2 H 2.81 0.02 2 271 34 35 TYR HB3 H 2.74 0.02 2 272 34 35 TYR HD1 H 6.71 0.02 3 273 34 35 TYR HD2 H 6.73 0.02 3 274 34 35 TYR HE1 H 6.79 0.02 3 275 34 35 TYR HE2 H 6.81 0.02 3 276 34 35 TYR C C 174.4 0.3 1 277 34 35 TYR CA C 56.5 0.3 1 278 34 35 TYR CB C 42.5 0.3 1 279 34 35 TYR N N 120.2 0.3 1 280 35 36 GLN H H 9.82 0.02 1 281 35 36 GLN HA H 4.37 0.02 1 282 35 36 GLN HB2 H 1.78 0.02 2 283 35 36 GLN HB3 H 1.68 0.02 2 284 35 36 GLN HG2 H 2.26 0.02 2 285 35 36 GLN HG3 H 2.19 0.02 2 286 35 36 GLN HE21 H 7.56 0.02 1 287 35 36 GLN HE22 H 6.9 0.02 1 288 35 36 GLN C C 174.3 0.3 1 289 35 36 GLN CA C 54 0.3 1 290 35 36 GLN CB C 34.4 0.3 1 291 35 36 GLN N N 123.4 0.3 1 292 35 36 GLN NE2 N 112.8 0.3 1 293 36 37 GLN H H 9.74 0.02 1 294 36 37 GLN HA H 4.92 0.02 1 295 36 37 GLN HB2 H 1.76 0.02 2 296 36 37 GLN HB3 H 1.7 0.02 2 297 36 37 GLN HG2 H 2.33 0.02 2 298 36 37 GLN HG3 H 2.06 0.02 2 299 36 37 GLN C C 174.3 0.3 1 300 36 37 GLN CA C 54.9 0.3 1 301 36 37 GLN CB C 31.7 0.3 1 302 36 37 GLN N N 129.2 0.3 1 303 37 38 LYS H H 9.02 0.02 1 304 37 38 LYS HA H 4.7 0.02 1 305 37 38 LYS HB2 H 1.47 0.02 2 306 37 38 LYS HB3 H 1.38 0.02 2 307 37 38 LYS CA C 54.6 0.3 1 308 37 38 LYS CB C 32.4 0.3 1 309 37 38 LYS N N 131 0.3 1 310 38 39 PRO HA H 4.3 0.02 1 311 38 39 PRO HB2 H 1.88 0.02 2 312 38 39 PRO HB3 H 2.24 0.02 2 313 38 39 PRO C C 178.3 0.3 1 314 38 39 PRO CA C 64 0.3 1 315 38 39 PRO CB C 31.5 0.3 1 316 38 39 PRO CG C 27.6 0.3 1 317 39 40 GLY H H 8.91 0.02 1 318 39 40 GLY HA2 H 4.08 0.02 2 319 39 40 GLY HA3 H 3.76 0.02 2 320 39 40 GLY C C 173.8 0.3 1 321 39 40 GLY CA C 45.8 0.3 1 322 39 40 GLY N N 112.3 0.3 1 323 40 41 GLN H H 7.81 0.02 1 324 40 41 GLN HA H 4.77 0.02 1 325 40 41 GLN HB2 H 1.94 0.02 2 326 40 41 GLN HB3 H 2 0.02 2 327 40 41 GLN HG2 H 2.24 0.02 2 328 40 41 GLN HG3 H 2.27 0.02 2 329 40 41 GLN HE21 H 7.62 0.02 1 330 40 41 GLN HE22 H 6.95 0.02 1 331 40 41 GLN C C 175.5 0.3 1 332 40 41 GLN CA C 53.5 0.3 1 333 40 41 GLN CB C 31.6 0.3 1 334 40 41 GLN CG C 33.1 0.3 1 335 40 41 GLN N N 117.7 0.3 1 336 40 41 GLN NE2 N 112.7 0.3 1 337 41 42 SER H H 8.56 0.02 1 338 41 42 SER HA H 4.76 0.02 1 339 41 42 SER HB2 H 3.92 0.02 2 340 41 42 SER HB3 H 3.83 0.02 2 341 41 42 SER CA C 57.7 0.3 1 342 41 42 SER CB C 62 0.3 1 343 41 42 SER N N 117.7 0.3 1 344 42 43 PRO C C 176.5 0.3 1 345 42 43 PRO CA C 63.3 0.3 1 346 42 43 PRO CB C 32.6 0.3 1 347 43 44 VAL H H 9.2 0.02 1 348 43 44 VAL HA H 4.39 0.02 1 349 43 44 VAL HB H 2.08 0.02 1 350 43 44 VAL HG1 H 1.04 0.02 1 351 43 44 VAL HG2 H 0.85 0.02 1 352 43 44 VAL C C 175.1 0.3 1 353 43 44 VAL CA C 61 0.3 1 354 43 44 VAL CB C 35.6 0.3 1 355 43 44 VAL CG1 C 21.4 0.3 1 356 43 44 VAL CG2 C 20.9 0.3 1 357 43 44 VAL N N 124 0.3 1 358 44 45 LEU H H 8.66 0.02 1 359 44 45 LEU HA H 3.99 0.02 1 360 44 45 LEU HB2 H 1.79 0.02 2 361 44 45 LEU HB3 H 1.72 0.02 2 362 44 45 LEU HG H 1.34 0.02 1 363 44 45 LEU CA C 63.5 0.3 1 364 44 45 LEU N N 130.5 0.3 1 365 45 46 VAL H H 8.81 0.02 1 366 45 46 VAL HA H 4.45 0.02 1 367 45 46 VAL HB H 1.69 0.02 1 368 45 46 VAL HG1 H 0.84 0.02 1 369 45 46 VAL HG2 H 0.6 0.02 1 370 45 46 VAL C C 173.3 0.3 1 371 45 46 VAL CA C 62 0.3 1 372 45 46 VAL CB C 33.3 0.3 1 373 45 46 VAL CG1 C 20.2 0.3 1 374 45 46 VAL CG2 C 22.6 0.3 1 375 45 46 VAL N N 121 0.3 1 376 46 47 ILE H H 7.11 0.02 1 377 46 47 ILE HA H 5.08 0.02 1 378 46 47 ILE HB H 1.84 0.02 1 379 46 47 ILE HG12 H 1.09 0.02 2 380 46 47 ILE HG13 H 1.33 0.02 2 381 46 47 ILE HG2 H 0.6 0.02 1 382 46 47 ILE HD1 H 0.81 0.02 1 383 46 47 ILE C C 174.4 0.3 1 384 46 47 ILE CA C 56.1 0.3 1 385 46 47 ILE CB C 41.5 0.3 1 386 46 47 ILE N N 115.5 0.3 1 387 47 48 TYR H H 9.55 0.02 1 388 47 48 TYR HA H 4.83 0.02 1 389 47 48 TYR HB2 H 2.86 0.02 2 390 47 48 TYR HB3 H 2.13 0.02 2 391 47 48 TYR HD2 H 6.76 0.02 1 392 47 48 TYR HE2 H 6.68 0.02 1 393 47 48 TYR C C 172.3 0.3 1 394 47 48 TYR CA C 53.8 0.3 1 395 47 48 TYR CB C 43.1 0.3 1 396 47 48 TYR N N 122.1 0.3 1 397 48 49 GLN H H 5.71 0.02 1 398 48 49 GLN HA H 2.82 0.02 1 399 48 49 GLN HE21 H 8.01 0.02 1 400 48 49 GLN HE22 H 6.28 0.02 1 401 48 49 GLN C C 175.6 0.3 1 402 48 49 GLN CA C 57.4 0.3 1 403 48 49 GLN CB C 26.6 0.3 1 404 48 49 GLN CG C 34.1 0.3 1 405 48 49 GLN N N 113.8 0.3 1 406 48 49 GLN NE2 N 108.3 0.3 1 407 49 50 ASP H H 9.28 0.02 1 408 49 50 ASP HA H 4.08 0.02 1 409 49 50 ASP HB2 H 2.35 0.02 2 410 49 50 ASP HB3 H 2.3 0.02 2 411 49 50 ASP C C 177.8 0.3 1 412 49 50 ASP CA C 60.1 0.3 1 413 49 50 ASP CB C 40.7 0.3 1 414 49 50 ASP N N 113.5 0.3 1 415 50 51 SER H H 8.42 0.02 1 416 50 51 SER HA H 4.51 0.02 1 417 50 51 SER HB2 H 3.88 0.02 2 418 50 51 SER HB3 H 3.79 0.02 2 419 50 51 SER C C 174.6 0.3 1 420 50 51 SER CA C 57.5 0.3 1 421 50 51 SER CB C 66.4 0.3 1 422 50 51 SER N N 111.1 0.3 1 423 51 52 LYS H H 8.33 0.02 1 424 51 52 LYS HA H 4.25 0.02 1 425 51 52 LYS HB2 H 1.43 0.02 2 426 51 52 LYS HB3 H 1.35 0.02 2 427 51 52 LYS C C 174.2 0.3 1 428 51 52 LYS CA C 56.2 0.3 1 429 51 52 LYS CB C 31.5 0.3 1 430 51 52 LYS N N 124.2 0.3 1 431 52 53 ARG H H 8.56 0.02 1 432 52 53 ARG HA H 5.19 0.02 1 433 52 53 ARG HB2 H 1.64 0.02 2 434 52 53 ARG HB3 H 1.54 0.02 2 435 52 53 ARG HG2 H 1.77 0.02 1 436 52 53 ARG HG3 H 1.77 0.02 1 437 52 53 ARG CA C 52.7 0.3 1 438 52 53 ARG CB C 33.2 0.3 1 439 52 53 ARG N N 122.3 0.3 1 440 53 54 PRO HA H 4.34 0.02 1 441 53 54 PRO C C 175.7 0.3 1 442 53 54 PRO CA C 61.7 0.3 1 443 53 54 PRO CB C 32.5 0.3 1 444 54 55 SER H H 8.59 0.02 1 445 54 55 SER HA H 4.22 0.02 1 446 54 55 SER HB2 H 3.89 0.02 2 447 54 55 SER HB3 H 3.84 0.02 2 448 54 55 SER C C 175.7 0.3 1 449 54 55 SER CA C 60.2 0.3 1 450 54 55 SER CB C 62.9 0.3 1 451 54 55 SER N N 116.4 0.3 1 452 55 56 GLY H H 8.81 0.02 1 453 55 56 GLY HA2 H 3.68 0.02 2 454 55 56 GLY HA3 H 4.2 0.02 2 455 55 56 GLY C C 173.9 0.3 1 456 55 56 GLY CA C 45 0.3 1 457 55 56 GLY N N 113.2 0.3 1 458 56 57 ILE H H 7.47 0.02 1 459 56 57 ILE HA H 4.59 0.02 1 460 56 57 ILE HB H 2.21 0.02 1 461 56 57 ILE HG12 H 0.62 0.02 1 462 56 57 ILE HG2 H 1.04 0.02 1 463 56 57 ILE CA C 55 0.3 1 464 56 57 ILE CB C 36.4 0.3 1 465 56 57 ILE N N 123.6 0.3 1 466 57 58 PRO HA H 4.84 0.02 1 467 57 58 PRO HB2 H 3.47 0.02 2 468 57 58 PRO HB3 H 2.92 0.02 2 469 57 58 PRO C C 176.2 0.3 1 470 57 58 PRO CA C 57.9 0.3 1 471 57 58 PRO CB C 38.6 0.3 1 472 57 58 PRO CG C 23 0.3 1 473 58 59 GLU H H 8.77 0.02 1 474 58 59 GLU HA H 4.32 0.02 1 475 58 59 GLU HB2 H 1.94 0.02 2 476 58 59 GLU HB3 H 2.01 0.02 2 477 58 59 GLU HG2 H 2.45 0.02 2 478 58 59 GLU HG3 H 2.36 0.02 2 479 58 59 GLU C C 176.2 0.3 1 480 58 59 GLU CA C 58 0.3 1 481 58 59 GLU CB C 30.8 0.3 1 482 58 59 GLU CG C 36.9 0.3 1 483 58 59 GLU N N 122.1 0.3 1 484 59 60 ARG H H 8.04 0.02 1 485 59 60 ARG HA H 4.89 0.02 1 486 59 60 ARG HB2 H 1.39 0.02 2 487 59 60 ARG HB3 H 1.31 0.02 2 488 59 60 ARG C C 175.6 0.3 1 489 59 60 ARG CA C 52.8 0.3 1 490 59 60 ARG CB C 30.9 0.3 1 491 59 60 ARG N N 119.1 0.3 1 492 60 61 PHE H H 7.72 0.02 1 493 60 61 PHE HA H 4.8 0.02 1 494 60 61 PHE HB2 H 2.95 0.02 2 495 60 61 PHE HB3 H 3.02 0.02 2 496 60 61 PHE HD2 H 7.14 0.02 1 497 60 61 PHE HE2 H 7.04 0.02 1 498 60 61 PHE C C 173.9 0.3 1 499 60 61 PHE CA C 58 0.3 1 500 60 61 PHE CB C 39.8 0.3 1 501 60 61 PHE N N 121 0.3 1 502 61 62 SER H H 9.06 0.02 1 503 61 62 SER HA H 4.77 0.02 1 504 61 62 SER HB2 H 3.75 0.02 2 505 61 62 SER HB3 H 3.68 0.02 2 506 61 62 SER C C 171.8 0.3 1 507 61 62 SER CA C 57.1 0.3 1 508 61 62 SER CB C 65.9 0.3 1 509 61 62 SER N N 116 0.3 1 510 62 63 GLY H H 8.63 0.02 1 511 62 63 GLY HA2 H 3.75 0.02 2 512 62 63 GLY HA3 H 5.42 0.02 2 513 62 63 GLY C C 172.5 0.3 1 514 62 63 GLY CA C 44.6 0.3 1 515 62 63 GLY N N 106.6 0.3 1 516 63 64 SER H H 8.5 0.02 1 517 63 64 SER HA H 4.61 0.02 1 518 63 64 SER HB2 H 3.8 0.02 2 519 63 64 SER HB3 H 3.72 0.02 2 520 63 64 SER C C 174.3 0.3 1 521 63 64 SER CA C 57 0.3 1 522 63 64 SER CB C 66.6 0.3 1 523 63 64 SER N N 112.1 0.3 1 524 64 65 ASN H H 9.1 0.02 1 525 64 65 ASN HA H 5.28 0.02 1 526 64 65 ASN HB2 H 2.72 0.02 2 527 64 65 ASN HB3 H 2.83 0.02 2 528 64 65 ASN HD21 H 7.91 0.02 1 529 64 65 ASN HD22 H 7.58 0.02 1 530 64 65 ASN C C 174.3 0.3 1 531 64 65 ASN CA C 53.6 0.3 1 532 64 65 ASN CB C 39.4 0.3 1 533 64 65 ASN N N 122.7 0.3 1 534 64 65 ASN ND2 N 112.2 0.3 1 535 65 66 SER H H 8.69 0.02 1 536 65 66 SER HA H 4.6 0.02 1 537 65 66 SER HB2 H 3.93 0.02 2 538 65 66 SER HB3 H 3.88 0.02 2 539 65 66 SER C C 175.1 0.3 1 540 65 66 SER CA C 58.1 0.3 1 541 65 66 SER CB C 64.5 0.3 1 542 65 66 SER N N 120.4 0.3 1 543 66 67 GLY H H 9.15 0.02 1 544 66 67 GLY HA2 H 4.05 0.02 2 545 66 67 GLY HA3 H 3.68 0.02 2 546 66 67 GLY CA C 47.2 0.3 1 547 66 67 GLY N N 115.6 0.3 1 548 67 68 ASN H H 8.74 0.02 1 549 67 68 ASN HA H 4.62 0.02 1 550 67 68 ASN HB2 H 2.99 0.02 1 551 67 68 ASN HB3 H 2.99 0.02 1 552 67 68 ASN HD21 H 7.49 0.02 1 553 67 68 ASN HD22 H 6.9 0.02 1 554 67 68 ASN CA C 53.6 0.3 1 555 67 68 ASN CB C 38.6 0.3 1 556 67 68 ASN N N 116.8 0.3 1 557 67 68 ASN ND2 N 111.7 0.3 1 558 68 69 THR H H 7.73 0.02 1 559 68 69 THR HA H 4.93 0.02 1 560 68 69 THR HB H 3.93 0.02 1 561 68 69 THR HG2 H 1.04 0.02 1 562 68 69 THR C C 172.2 0.3 1 563 68 69 THR CA C 62.3 0.3 1 564 68 69 THR CB C 72.3 0.3 1 565 68 69 THR CG2 C 21 0.3 1 566 68 69 THR N N 114 0.3 1 567 69 70 ALA H H 9.82 0.02 1 568 69 70 ALA HA H 5.52 0.02 1 569 69 70 ALA HB H 1.51 0.02 1 570 69 70 ALA C C 175.7 0.3 1 571 69 70 ALA CA C 50.2 0.3 1 572 69 70 ALA CB C 20.5 0.3 1 573 69 70 ALA N N 132.8 0.3 1 574 70 71 THR H H 8.7 0.02 1 575 70 71 THR HA H 5.24 0.02 1 576 70 71 THR HB H 3.71 0.02 1 577 70 71 THR HG2 H 0.79 0.02 1 578 70 71 THR C C 172.8 0.3 1 579 70 71 THR CA C 61.4 0.3 1 580 70 71 THR CB C 71.1 0.3 1 581 70 71 THR CG2 C 20.7 0.3 1 582 70 71 THR N N 118 0.3 1 583 71 72 LEU H H 8.83 0.02 1 584 71 72 LEU HA H 4.39 0.02 1 585 71 72 LEU HB2 H 0.24 0.02 2 586 71 72 LEU HB3 H 0.32 0.02 2 587 71 72 LEU HD1 H -1.57 0.02 1 588 71 72 LEU HD2 H -1.54 0.02 1 589 71 72 LEU C C 173.7 0.3 1 590 71 72 LEU CA C 52.9 0.3 1 591 71 72 LEU N N 132.6 0.3 1 592 72 73 THR H H 8.97 0.02 1 593 72 73 THR HA H 4.84 0.02 1 594 72 73 THR HB H 3.62 0.02 1 595 72 73 THR HG2 H 0.77 0.02 1 596 72 73 THR C C 173 0.3 1 597 72 73 THR CA C 60.9 0.3 1 598 72 73 THR CB C 69.7 0.3 1 599 72 73 THR CG2 C 21.3 0.3 1 600 72 73 THR N N 124 0.3 1 601 73 74 ILE H H 8.81 0.02 1 602 73 74 ILE HA H 4.17 0.02 1 603 73 74 ILE HB H 1.44 0.02 1 604 73 74 ILE HG12 H 0.03 0.02 1 605 73 74 ILE C C 174.9 0.3 1 606 73 74 ILE CA C 59.7 0.3 1 607 73 74 ILE CB C 38.5 0.3 1 608 73 74 ILE N N 126.3 0.3 1 609 74 75 SER H H 8.56 0.02 1 610 74 75 SER HA H 4.3 0.02 1 611 74 75 SER HB2 H 3.74 0.02 2 612 74 75 SER HB3 H 3.65 0.02 2 613 74 75 SER HG H 5.79 0.02 1 614 74 75 SER C C 174.5 0.3 1 615 74 75 SER CA C 57.5 0.3 1 616 74 75 SER CB C 63.6 0.3 1 617 74 75 SER N N 121.4 0.3 1 618 75 76 GLY H H 8.37 0.02 1 619 75 76 GLY HA2 H 3.95 0.02 2 620 75 76 GLY HA3 H 3.52 0.02 2 621 75 76 GLY C C 174.6 0.3 1 622 75 76 GLY CA C 47.3 0.3 1 623 75 76 GLY N N 111 0.3 1 624 76 77 THR H H 7.33 0.02 1 625 76 77 THR HA H 3.52 0.02 1 626 76 77 THR HB H 3.66 0.02 1 627 76 77 THR HG2 H 1 0.02 1 628 76 77 THR C C 174.3 0.3 1 629 76 77 THR CA C 65.1 0.3 1 630 76 77 THR CB C 68.9 0.3 1 631 76 77 THR CG2 C 22.7 0.3 1 632 76 77 THR N N 112.2 0.3 1 633 77 78 GLN H H 9.09 0.02 1 634 77 78 GLN HA H 4.66 0.02 1 635 77 78 GLN HB2 H 1.62 0.02 2 636 77 78 GLN HB3 H 1.69 0.02 2 637 77 78 GLN HG2 H 2.48 0.02 2 638 77 78 GLN HG3 H 2.38 0.02 2 639 77 78 GLN HE21 H 7.36 0.02 1 640 77 78 GLN HE22 H 6.81 0.02 1 641 77 78 GLN C C 176.6 0.3 1 642 77 78 GLN CA C 53 0.3 1 643 77 78 GLN CB C 32.6 0.3 1 644 77 78 GLN N N 124.8 0.3 1 645 77 78 GLN NE2 N 111.7 0.3 1 646 78 79 ALA H H 9.19 0.02 1 647 78 79 ALA HA H 3.97 0.02 1 648 78 79 ALA HB H 1.46 0.02 1 649 78 79 ALA C C 180.4 0.3 1 650 78 79 ALA CA C 56 0.3 1 651 78 79 ALA CB C 17.7 0.3 1 652 78 79 ALA N N 125 0.3 1 653 79 80 MET H H 8.26 0.02 1 654 79 80 MET HA H 4.41 0.02 1 655 79 80 MET HB2 H 2.23 0.02 2 656 79 80 MET HB3 H 2.15 0.02 2 657 79 80 MET HG2 H 2.46 0.02 2 658 79 80 MET HG3 H 2.38 0.02 2 659 79 80 MET HE H 2.08 0.02 1 660 79 80 MET C C 175.3 0.3 1 661 79 80 MET CA C 57.2 0.3 1 662 79 80 MET CB C 31.9 0.3 1 663 79 80 MET CE C 16.6 0.3 1 664 79 80 MET N N 112.6 0.3 1 665 80 81 ASP H H 8.31 0.02 1 666 80 81 ASP HA H 4.6 0.02 1 667 80 81 ASP HB2 H 2.8 0.02 2 668 80 81 ASP HB3 H 2.84 0.02 2 669 80 81 ASP C C 177.1 0.3 1 670 80 81 ASP CA C 54.4 0.3 1 671 80 81 ASP CB C 40.8 0.3 1 672 80 81 ASP N N 119.5 0.3 1 673 81 82 GLU H H 7.62 0.02 1 674 81 82 GLU HA H 4.07 0.02 1 675 81 82 GLU HB2 H 2.23 0.02 2 676 81 82 GLU HB3 H 2.17 0.02 2 677 81 82 GLU HG2 H 3.09 0.02 1 678 81 82 GLU HG3 H 3.09 0.02 1 679 81 82 GLU C C 175.1 0.3 1 680 81 82 GLU CA C 59.1 0.3 1 681 81 82 GLU CB C 29.9 0.3 1 682 81 82 GLU CG C 36.6 0.3 1 683 81 82 GLU N N 122 0.3 1 684 82 83 ALA H H 8.1 0.02 1 685 82 83 ALA HA H 4.39 0.02 1 686 82 83 ALA HB H 1.02 0.02 1 687 82 83 ALA C C 174.3 0.3 1 688 82 83 ALA CA C 51.4 0.3 1 689 82 83 ALA CB C 20.8 0.3 1 690 82 83 ALA N N 126.3 0.3 1 691 83 84 ASP H H 7.92 0.02 1 692 83 84 ASP HA H 5.59 0.02 1 693 83 84 ASP HB2 H 2.61 0.02 2 694 83 84 ASP HB3 H 2.23 0.02 2 695 83 84 ASP C C 175.1 0.3 1 696 83 84 ASP CA C 53.6 0.3 1 697 83 84 ASP CB C 43 0.3 1 698 83 84 ASP N N 117.7 0.3 1 699 84 85 TYR H H 9.33 0.02 1 700 84 85 TYR HA H 5.58 0.02 1 701 84 85 TYR HB2 H 2.85 0.02 1 702 84 85 TYR HB3 H 2.85 0.02 1 703 84 85 TYR HD2 H 7 0.02 1 704 84 85 TYR HE2 H 6.92 0.02 1 705 84 85 TYR C C 176.3 0.3 1 706 84 85 TYR CA C 56.9 0.3 1 707 84 85 TYR CB C 41.8 0.3 1 708 84 85 TYR N N 119.5 0.3 1 709 85 86 TYR H H 9.86 0.02 1 710 85 86 TYR HA H 4.94 0.02 1 711 85 86 TYR HB2 H 2.8 0.02 2 712 85 86 TYR HB3 H 3.25 0.02 2 713 85 86 TYR HD2 H 6.96 0.02 1 714 85 86 TYR HE2 H 6.88 0.02 1 715 85 86 TYR C C 174 0.3 1 716 85 86 TYR CA C 57.7 0.3 1 717 85 86 TYR CB C 41.7 0.3 1 718 85 86 TYR N N 123.9 0.3 1 719 86 87 CYS H H 7.95 0.02 1 720 86 87 CYS HA H 4.93 0.02 1 721 86 87 CYS HB2 H 1.53 0.02 2 722 86 87 CYS HB3 H 1.62 0.02 2 723 86 87 CYS C C 173 0.3 1 724 86 87 CYS CA C 52.8 0.3 1 725 86 87 CYS CB C 45.2 0.3 1 726 86 87 CYS N N 119 0.3 1 727 87 88 GLN H H 8.98 0.02 1 728 87 88 GLN HA H 4.89 0.02 1 729 87 88 GLN HB2 H 1.67 0.02 2 730 87 88 GLN HB3 H 1.56 0.02 2 731 87 88 GLN HG2 H 1.93 0.02 2 732 87 88 GLN HG3 H 2 0.02 2 733 87 88 GLN HE21 H 7.19 0.02 1 734 87 88 GLN HE22 H 6.57 0.02 1 735 87 88 GLN C C 173 0.3 1 736 87 88 GLN CA C 53.8 0.3 1 737 87 88 GLN CB C 33.1 0.3 1 738 87 88 GLN N N 121.9 0.3 1 739 87 88 GLN NE2 N 110.7 0.3 1 740 88 89 ALA H H 8.61 0.02 1 741 88 89 ALA HA H 4.79 0.02 1 742 88 89 ALA HB H 1.01 0.02 1 743 88 89 ALA C C 175 0.3 1 744 88 89 ALA CA C 50.7 0.3 1 745 88 89 ALA CB C 22.4 0.3 1 746 88 89 ALA N N 121.6 0.3 1 747 89 90 ALA H H 9.13 0.02 1 748 89 90 ALA HA H 5.02 0.02 1 749 89 90 ALA HB H 1.4 0.02 1 750 89 90 ALA C C 176.5 0.3 1 751 89 90 ALA CA C 51.3 0.3 1 752 89 90 ALA CB C 23.7 0.3 1 753 89 90 ALA N N 123 0.3 1 754 90 91 ASP H H 8.46 0.02 1 755 90 91 ASP HA H 4.98 0.02 1 756 90 91 ASP HB2 H 2.65 0.02 2 757 90 91 ASP HB3 H 2.73 0.02 2 758 90 91 ASP C C 176.5 0.3 1 759 90 91 ASP CA C 52.8 0.3 1 760 90 91 ASP CB C 41.9 0.3 1 761 90 91 ASP N N 121.6 0.3 1 762 91 92 SER H H 8.36 0.02 1 763 91 92 SER HA H 4.8 0.02 1 764 91 92 SER HB2 H 3.94 0.02 2 765 91 92 SER HB3 H 4.01 0.02 2 766 91 92 SER C C 174.8 0.3 1 767 91 92 SER CA C 59.7 0.3 1 768 91 92 SER CB C 63.3 0.3 1 769 91 92 SER N N 113.2 0.3 1 770 92 93 SER H H 8.67 0.02 1 771 92 93 SER HA H 4.63 0.02 1 772 92 93 SER HB2 H 4 0.02 2 773 92 93 SER HB3 H 4.07 0.02 2 774 92 93 SER CA C 59.1 0.3 1 775 92 93 SER CB C 64.4 0.3 1 776 92 93 SER N N 117.6 0.3 1 777 93 94 GLY H H 8.44 0.02 1 778 93 94 GLY HA2 H 3.88 0.02 2 779 93 94 GLY HA3 H 3.94 0.02 2 780 93 94 GLY C C 173.6 0.3 1 781 93 94 GLY CA C 45 0.3 1 782 93 94 GLY N N 108.9 0.3 1 783 94 95 ALA H H 8.1 0.02 1 784 94 95 ALA HA H 4.35 0.02 1 785 94 95 ALA HB H 1.33 0.02 1 786 94 95 ALA C C 177 0.3 1 787 94 95 ALA CA C 52.5 0.3 1 788 94 95 ALA CB C 19 0.3 1 789 94 95 ALA N N 125.6 0.3 1 790 95 96 VAL H H 8.11 0.02 1 791 95 96 VAL HA H 4.31 0.02 1 792 95 96 VAL HB H 1.71 0.02 1 793 95 96 VAL HG1 H 0.42 0.02 1 794 95 96 VAL HG2 H 0.77 0.02 1 795 95 96 VAL C C 175.2 0.3 1 796 95 96 VAL CA C 61.6 0.3 1 797 95 96 VAL CB C 33.3 0.3 1 798 95 96 VAL CG1 C 21.4 0.3 1 799 95 96 VAL CG2 C 20.8 0.3 1 800 95 96 VAL N N 121.8 0.3 1 801 96 97 VAL H H 8.22 0.02 1 802 96 97 VAL HA H 4.39 0.02 1 803 96 97 VAL HB H 1.94 0.02 1 804 96 97 VAL HG1 H 0.88 0.02 1 805 96 97 VAL HG2 H 0.76 0.02 1 806 96 97 VAL C C 174.4 0.3 1 807 96 97 VAL CA C 59.8 0.3 1 808 96 97 VAL CB C 34.6 0.3 1 809 96 97 VAL CG1 C 20.3 0.3 1 810 96 97 VAL CG2 C 21.9 0.3 1 811 96 97 VAL N N 119.9 0.3 1 812 97 98 PHE H H 8.79 0.02 1 813 97 98 PHE HA H 4.97 0.02 1 814 97 98 PHE HB2 H 3.05 0.02 2 815 97 98 PHE HB3 H 3.47 0.02 2 816 97 98 PHE HD2 H 7.3 0.02 1 817 97 98 PHE HE2 H 7.34 0.02 1 818 97 98 PHE CA C 58.5 0.3 1 819 97 98 PHE CB C 34.6 0.3 1 820 97 98 PHE N N 120.1 0.3 1 821 98 99 GLY H H 8.63 0.02 1 822 98 99 GLY HA2 H 4.06 0.02 2 823 98 99 GLY HA3 H 4.92 0.02 2 824 98 99 GLY C C 174.7 0.3 1 825 98 99 GLY CA C 44 0.3 1 826 98 99 GLY N N 108.2 0.3 1 827 99 100 GLY H H 8.23 0.02 1 828 99 100 GLY HA2 H 3.26 0.02 2 829 99 100 GLY HA3 H 3.16 0.02 2 830 99 100 GLY C C 174.8 0.3 1 831 99 100 GLY CA C 45 0.3 1 832 99 100 GLY N N 105.4 0.3 1 833 100 101 GLY H H 7.19 0.02 1 834 100 101 GLY HA2 H 3.23 0.02 2 835 100 101 GLY HA3 H 3.71 0.02 2 836 100 101 GLY C C 172 0.3 1 837 100 101 GLY CA C 44.9 0.3 1 838 100 101 GLY N N 107.3 0.3 1 839 101 102 THR H H 8.19 0.02 1 840 101 102 THR HA H 4.63 0.02 1 841 101 102 THR HB H 3.68 0.02 1 842 101 102 THR HG2 H 1.13 0.02 1 843 101 102 THR C C 173.7 0.3 1 844 101 102 THR CA C 61.1 0.3 1 845 101 102 THR CB C 73.3 0.3 1 846 101 102 THR CG2 C 22.4 0.3 1 847 101 102 THR N N 118.2 0.3 1 848 102 103 LYS H H 8.42 0.02 1 849 102 103 LYS HA H 4.66 0.02 1 850 102 103 LYS HB2 H 1.93 0.02 2 851 102 103 LYS HB3 H 1.86 0.02 2 852 102 103 LYS HG2 H 1.73 0.02 2 853 102 103 LYS HG3 H 1.65 0.02 2 854 102 103 LYS C C 175 0.3 1 855 102 103 LYS CA C 56.2 0.3 1 856 102 103 LYS CB C 32.4 0.3 1 857 102 103 LYS N N 128.7 0.3 1 858 103 104 LEU H H 9.1 0.02 1 859 103 104 LEU HA H 5.49 0.02 1 860 103 104 LEU HB2 H 2.56 0.02 2 861 103 104 LEU HB3 H 2.51 0.02 2 862 103 104 LEU HG H 1.34 0.02 1 863 103 104 LEU HD1 H 0.71 0.02 1 864 103 104 LEU HD2 H 0.66 0.02 1 865 103 104 LEU C C 175.1 0.3 1 866 103 104 LEU CA C 54.1 0.3 1 867 103 104 LEU CB C 44.1 0.3 1 868 103 104 LEU N N 133.6 0.3 1 869 104 105 THR H H 8.92 0.02 1 870 104 105 THR HA H 4.59 0.02 1 871 104 105 THR HB H 4.02 0.02 1 872 104 105 THR HG2 H 1.18 0.02 1 873 104 105 THR C C 172.6 0.3 1 874 104 105 THR CA C 61.3 0.3 1 875 104 105 THR CB C 70.8 0.3 1 876 104 105 THR CG2 C 21.8 0.3 1 877 104 105 THR N N 123.2 0.3 1 878 105 106 VAL H H 8.95 0.02 1 879 105 106 VAL HA H 4.85 0.02 1 880 105 106 VAL HB H 1.9 0.02 1 881 105 106 VAL HG1 H 0.65 0.02 1 882 105 106 VAL HG2 H 0.67 0.02 1 883 105 106 VAL C C 175.1 0.3 1 884 105 106 VAL CA C 60.7 0.3 1 885 105 106 VAL CB C 32.1 0.3 1 886 105 106 VAL CG1 C 20.6 0.3 1 887 105 106 VAL CG2 C 20.4 0.3 1 888 105 106 VAL N N 126.8 0.3 1 889 106 107 LEU H H 8.6 0.02 1 890 106 107 LEU HA H 4.11 0.02 1 891 106 107 LEU HB2 H 1.53 0.02 2 892 106 107 LEU HB3 H 1.46 0.02 2 893 106 107 LEU HG H 0.81 0.02 1 894 106 107 LEU CA C 57.1 0.3 1 895 106 107 LEU CB C 42.3 0.3 1 896 106 107 LEU N N 133.8 0.3 1 stop_ save_