data_6910 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H,13C,15N chemical shift assignment for SMP-1 (Small Myrisoylated Protein-1) from Leishmania ; _BMRB_accession_number 6910 _BMRB_flat_file_name bmr6910.str _Entry_type original _Submission_date 2005-11-29 _Accession_date 2005-11-30 _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 Gooley Paul R. . 2 Mertens Haydyn 'D. T.' . 3 Tull Dedreia . . 4 McConville Malcolm J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 704 "13C chemical shifts" 423 "15N chemical shifts" 139 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-02-08 update BMRB 'complete entry citation' 2006-04-14 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C and 15N Resonance Assignments of SMP-1: A Small Myristoylated Protein from Leishmania major' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16601858 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gooley Paul R. . 2 Mertens Haydyn 'D. T.' . 3 Tull Dedreia . . 4 McConville Malcolm J. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 36 _Journal_issue 'Suppl. 5' _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 26 _Page_last 26 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name SMP-1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SMP-1 $SMP-1 stop_ _System_molecular_weight 14988.8 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details monomer save_ ######################## # Monomeric polymers # ######################## save_SMP-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SMP-1 _Molecular_mass 14988.8 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 131 _Mol_residue_sequence ; MGCGASSENSSVTYVNGRPT FVGEEVTKGFEKDNGLLFRI VNKKKKQWAYYNDTTQYEMH VLVTFNEDCDIKALGKTKLE QQENGEWVASVVVYPCETEM FIEGRVNGFKSKMDALPLSE EYRQHQAEKDK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 CYS 4 GLY 5 ALA 6 SER 7 SER 8 GLU 9 ASN 10 SER 11 SER 12 VAL 13 THR 14 TYR 15 VAL 16 ASN 17 GLY 18 ARG 19 PRO 20 THR 21 PHE 22 VAL 23 GLY 24 GLU 25 GLU 26 VAL 27 THR 28 LYS 29 GLY 30 PHE 31 GLU 32 LYS 33 ASP 34 ASN 35 GLY 36 LEU 37 LEU 38 PHE 39 ARG 40 ILE 41 VAL 42 ASN 43 LYS 44 LYS 45 LYS 46 LYS 47 GLN 48 TRP 49 ALA 50 TYR 51 TYR 52 ASN 53 ASP 54 THR 55 THR 56 GLN 57 TYR 58 GLU 59 MET 60 HIS 61 VAL 62 LEU 63 VAL 64 THR 65 PHE 66 ASN 67 GLU 68 ASP 69 CYS 70 ASP 71 ILE 72 LYS 73 ALA 74 LEU 75 GLY 76 LYS 77 THR 78 LYS 79 LEU 80 GLU 81 GLN 82 GLN 83 GLU 84 ASN 85 GLY 86 GLU 87 TRP 88 VAL 89 ALA 90 SER 91 VAL 92 VAL 93 VAL 94 TYR 95 PRO 96 CYS 97 GLU 98 THR 99 GLU 100 MET 101 PHE 102 ILE 103 GLU 104 GLY 105 ARG 106 VAL 107 ASN 108 GLY 109 PHE 110 LYS 111 SER 112 LYS 113 MET 114 ASP 115 ALA 116 LEU 117 PRO 118 LEU 119 SER 120 GLU 121 GLU 122 TYR 123 ARG 124 GLN 125 HIS 126 GLN 127 ALA 128 GLU 129 LYS 130 ASP 131 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-25 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2FE0 "Nmr Structure Of Smp-1 (Small Myristoylated Protein) From Leishmania Major" 100.00 136 100.00 100.00 5.54e-92 EMBL CAJ04271 "putative calpain-like cysteine peptidase [Leishmania major strain Friedlin]" 100.00 131 100.00 100.00 3.90e-92 EMBL CAM67513 "putative small myristoylated protein-1 [Leishmania infantum JPCM5]" 100.00 131 96.95 98.47 3.92e-89 EMBL CBZ33770 "calpain-like cysteine peptidase, putative [Leishmania donovani]" 100.00 131 96.95 99.24 3.02e-89 GB AAV59017 "small myristoylated protein 1 [Leishmania major]" 100.00 131 100.00 100.00 3.90e-92 REF XP_001465265 "putative small myristoylated protein-1 [Leishmania infantum JPCM5]" 100.00 131 96.95 98.47 3.92e-89 REF XP_001682883 "putative calpain-like cysteine peptidase [Leishmania major strain Friedlin]" 100.00 131 100.00 100.00 3.90e-92 REF XP_003860476 "calpain-like cysteine peptidase, putative [Leishmania donovani]" 100.00 131 96.95 99.24 3.02e-89 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SMP-1 'Leishmania major' 5664 Eukaryota Protista Leishmania major 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 $SMP-1 'recombinant technology' . . . . . 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 _Isotopic_labeling $SMP-1 1 mM '[U-13C; U-15N]' Dithiothreitol 5 mM . 'Sodium Phosphate' 50 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRPipe _Version 2.3 loop_ _Vendor _Address _Electronic_address 'Frank Delaglio' ; NIH Laboratory of Chemical Physics, NIDDK ; . stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRView _Version 5.2.2 loop_ _Vendor _Address _Electronic_address 'Bruce Johnson' 'One Moon Scientific, Inc.' www.onemoonscientific.com stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 500 _Details '1H,13C,15N probe with single z-axis gradient' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details '1H,13C,15N probe with single z-axis gradient' save_ ############################# # NMR applied experiments # ############################# save_CBCA(CO)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_H(CCO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _Sample_label $sample_1 save_ save_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _Sample_label $sample_1 save_ save_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CO)NH _Sample_label $sample_1 save_ save_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label $sample_1 save_ save_HNHB_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _Sample_label $sample_1 save_ save_(HB)CB(CGCD)HD_9 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCD)HD _Sample_label $sample_1 save_ save_1H-TOCSY-relayed_ct-(13C,1H)HMQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-TOCSY-relayed ct-(13C,1H)HMQC' _Sample_label $sample_1 save_ save_15N-HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _Sample_label $sample_1 save_ save_13C-HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-HSQC _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 5 mM pH 6.8 0.05 pH temperature 298 0.1 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl carbon' ppm 0.0 internal indirect . . . 1.0 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation Ammonium N 15 nitrogen ppm 0.0 external indirect . . . 1.0 $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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name SMP-1 _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 1 MET CA C 57.3 0.2 1 2 1 1 MET CB C 34.0 0.2 1 3 1 1 MET N N 127.2 0.2 1 4 2 2 GLY H H 8.34 0.01 1 5 2 2 GLY CA C 45.3 0.2 1 6 2 2 GLY N N 110.3 0.2 1 7 3 3 CYS H H 8.29 0.01 1 8 3 3 CYS HA H 4.65 0.01 1 9 3 3 CYS HB3 H 3.00 0.01 2 10 3 3 CYS CA C 58.3 0.2 1 11 3 3 CYS CB C 28.4 0.2 1 12 3 3 CYS N N 118.6 0.2 1 13 4 4 GLY H H 8.52 0.01 1 14 4 4 GLY CA C 45.4 0.2 1 15 4 4 GLY N N 111.4 0.2 1 16 5 5 ALA H H 8.26 0.01 1 17 5 5 ALA HA H 4.43 0.01 1 18 5 5 ALA HB H 1.45 0.01 1 19 5 5 ALA CA C 52.6 0.2 1 20 5 5 ALA CB C 19.5 0.2 1 21 5 5 ALA N N 124.1 0.2 1 22 6 6 SER H H 8.45 0.01 1 23 6 6 SER CA C 58.4 0.2 1 24 6 6 SER CB C 64.0 0.2 1 25 6 6 SER N N 115.4 0.2 1 26 7 7 SER HA H 4.53 0.01 1 27 7 7 SER HB3 H 3.94 0.01 2 28 7 7 SER CA C 58.5 0.2 1 29 7 7 SER CB C 63.9 0.2 1 30 8 8 GLU H H 8.49 0.01 1 31 8 8 GLU HA H 4.35 0.01 1 32 8 8 GLU HB2 H 1.99 0.01 2 33 8 8 GLU HB3 H 2.12 0.01 2 34 8 8 GLU HG3 H 2.31 0.01 2 35 8 8 GLU CA C 57.0 0.2 1 36 8 8 GLU CB C 30.2 0.2 1 37 8 8 GLU CG C 36.3 0.2 1 38 8 8 GLU N N 122.5 0.2 1 39 9 9 ASN H H 8.49 0.01 1 40 9 9 ASN HA H 4.81 0.01 1 41 9 9 ASN HB2 H 2.83 0.01 2 42 9 9 ASN HB3 H 2.92 0.01 2 43 9 9 ASN HD21 H 7.67 0.01 2 44 9 9 ASN HD22 H 7.00 0.01 2 45 9 9 ASN CA C 53.5 0.2 1 46 9 9 ASN CB C 39.1 0.2 1 47 9 9 ASN N N 119.6 0.2 1 48 9 9 ASN ND2 N 113.1 0.2 1 49 10 10 SER H H 8.34 0.01 1 50 10 10 SER HA H 4.54 0.01 1 51 10 10 SER HB3 H 3.96 0.01 2 52 10 10 SER CA C 60.3 0.2 1 53 10 10 SER CB C 63.9 0.2 1 54 10 10 SER N N 116.2 0.2 1 55 11 11 SER H H 8.40 0.01 1 56 11 11 SER HA H 4.53 0.01 1 57 11 11 SER HB3 H 3.93 0.01 2 58 11 11 SER CA C 58.6 0.2 1 59 11 11 SER CB C 63.9 0.2 1 60 11 11 SER N N 118.1 0.2 1 61 12 12 VAL H H 7.94 0.01 1 62 12 12 VAL HA H 4.32 0.01 1 63 12 12 VAL HB H 1.76 0.01 1 64 12 12 VAL HG1 H 0.54 0.01 1 65 12 12 VAL HG2 H 0.63 0.01 1 66 12 12 VAL CA C 61.5 0.2 1 67 12 12 VAL CB C 33.7 0.2 1 68 12 12 VAL CG1 C 21.3 0.2 1 69 12 12 VAL CG2 C 20.0 0.2 1 70 12 12 VAL N N 121.0 0.2 1 71 13 13 THR H H 8.45 0.01 1 72 13 13 THR HA H 4.22 0.01 1 73 13 13 THR HB H 3.95 0.01 1 74 13 13 THR HG2 H 1.12 0.01 1 75 13 13 THR CA C 61.2 0.2 1 76 13 13 THR CB C 70.8 0.2 1 77 13 13 THR CG2 C 21.4 0.2 1 78 13 13 THR N N 121.1 0.2 1 79 14 14 TYR H H 8.18 0.01 1 80 14 14 TYR HA H 4.69 0.01 1 81 14 14 TYR HB2 H 2.79 0.01 1 82 14 14 TYR HB3 H 3.68 0.01 1 83 14 14 TYR HD1 H 6.71 0.01 1 84 14 14 TYR HD2 H 6.71 0.01 1 85 14 14 TYR HE1 H 5.87 0.01 1 86 14 14 TYR HE2 H 5.87 0.01 1 87 14 14 TYR CA C 56.7 0.2 1 88 14 14 TYR CB C 39.5 0.2 1 89 14 14 TYR CD1 C 132.0 0.2 1 90 14 14 TYR CE1 C 117.6 0.2 1 91 14 14 TYR N N 126.8 0.2 1 92 15 15 VAL H H 11.66 0.01 1 93 15 15 VAL HA H 4.43 0.01 1 94 15 15 VAL HB H 2.21 0.01 1 95 15 15 VAL HG1 H 0.97 0.01 1 96 15 15 VAL HG2 H 1.08 0.01 1 97 15 15 VAL CA C 63.9 0.2 1 98 15 15 VAL CB C 34.5 0.2 1 99 15 15 VAL CG1 C 21.4 0.2 1 100 15 15 VAL CG2 C 20.7 0.2 1 101 15 15 VAL N N 123.7 0.2 1 102 16 16 ASN H H 9.52 0.01 1 103 16 16 ASN HA H 5.20 0.01 1 104 16 16 ASN HB2 H 2.52 0.01 1 105 16 16 ASN HB3 H 2.70 0.01 1 106 16 16 ASN HD21 H 8.60 0.01 2 107 16 16 ASN HD22 H 7.25 0.01 2 108 16 16 ASN CA C 54.1 0.2 1 109 16 16 ASN CB C 41.5 0.2 1 110 16 16 ASN N N 120.0 0.2 1 111 16 16 ASN ND2 N 117.9 0.2 1 112 17 17 GLY H H 7.49 0.01 1 113 17 17 GLY HA2 H 4.26 0.01 2 114 17 17 GLY HA3 H 3.91 0.01 2 115 17 17 GLY CA C 46.1 0.2 1 116 17 17 GLY N N 109.8 0.2 1 117 18 18 ARG H H 7.82 0.01 1 118 18 18 ARG HA H 3.99 0.01 1 119 18 18 ARG HB2 H 1.39 0.01 2 120 18 18 ARG HB3 H 1.54 0.01 2 121 18 18 ARG HG3 H 1.47 0.01 2 122 18 18 ARG HD2 H 3.14 0.01 2 123 18 18 ARG HD3 H 3.18 0.01 2 124 18 18 ARG CA C 52.1 0.2 1 125 18 18 ARG CB C 32.1 0.2 1 126 18 18 ARG CG C 26.7 0.2 1 127 18 18 ARG N N 116.1 0.2 1 128 19 19 PRO HA H 3.98 0.01 1 129 19 19 PRO HB3 H 1.78 0.01 2 130 19 19 PRO HG2 H 1.74 0.01 2 131 19 19 PRO HG3 H 1.29 0.01 2 132 19 19 PRO HD2 H 1.54 0.01 2 133 19 19 PRO HD3 H 2.77 0.01 2 134 19 19 PRO CA C 61.0 0.2 1 135 19 19 PRO CB C 32.6 0.2 1 136 19 19 PRO CG C 26.7 0.2 1 137 19 19 PRO CD C 50.1 0.2 1 138 20 20 THR H H 8.54 0.01 1 139 20 20 THR HA H 4.31 0.01 1 140 20 20 THR HB H 4.65 0.01 1 141 20 20 THR HG2 H 1.30 0.01 1 142 20 20 THR CA C 61.2 0.2 1 143 20 20 THR CB C 68.0 0.2 1 144 20 20 THR CG2 C 21.8 0.2 1 145 20 20 THR N N 110.9 0.2 1 146 21 21 PHE H H 6.64 0.01 1 147 21 21 PHE HA H 4.87 0.01 1 148 21 21 PHE HB2 H 3.08 0.01 1 149 21 21 PHE HB3 H 2.25 0.01 1 150 21 21 PHE HD1 H 7.06 0.01 1 151 21 21 PHE HD2 H 7.06 0.01 1 152 21 21 PHE CA C 56.3 0.2 1 153 21 21 PHE CB C 43.1 0.2 1 154 21 21 PHE CD1 C 132.2 0.2 1 155 21 21 PHE N N 121.1 0.2 1 156 22 22 VAL H H 7.25 0.01 1 157 22 22 VAL HA H 3.97 0.01 1 158 22 22 VAL HB H 1.67 0.01 1 159 22 22 VAL HG1 H 0.73 0.01 2 160 22 22 VAL CA C 61.3 0.2 1 161 22 22 VAL CB C 33.1 0.2 1 162 22 22 VAL CG1 C 20.6 0.2 1 163 22 22 VAL N N 125.1 0.2 1 164 23 23 GLY H H 7.32 0.01 1 165 23 23 GLY HA2 H 4.05 0.01 2 166 23 23 GLY HA3 H 3.30 0.01 2 167 23 23 GLY CA C 44.7 0.2 1 168 23 23 GLY N N 111.0 0.2 1 169 24 24 GLU H H 9.71 0.01 1 170 24 24 GLU HA H 4.33 0.01 1 171 24 24 GLU HB2 H 2.20 0.01 2 172 24 24 GLU HB3 H 2.13 0.01 2 173 24 24 GLU HG3 H 2.44 0.01 2 174 24 24 GLU CA C 58.4 0.2 1 175 24 24 GLU CB C 29.6 0.2 1 176 24 24 GLU CG C 36.1 0.2 1 177 24 24 GLU N N 120.2 0.2 1 178 25 25 GLU H H 8.05 0.01 1 179 25 25 GLU HA H 4.77 0.01 1 180 25 25 GLU HB2 H 2.06 0.01 2 181 25 25 GLU HB3 H 1.91 0.01 2 182 25 25 GLU HG2 H 2.23 0.01 2 183 25 25 GLU HG3 H 2.01 0.01 2 184 25 25 GLU CA C 55.1 0.2 1 185 25 25 GLU CB C 32.0 0.2 1 186 25 25 GLU CG C 36.3 0.2 1 187 25 25 GLU N N 121.4 0.2 1 188 26 26 VAL H H 8.57 0.01 1 189 26 26 VAL HA H 5.34 0.01 1 190 26 26 VAL HB H 2.02 0.01 1 191 26 26 VAL HG1 H 1.17 0.01 1 192 26 26 VAL HG2 H 0.99 0.01 1 193 26 26 VAL CA C 61.2 0.2 1 194 26 26 VAL CB C 34.2 0.2 1 195 26 26 VAL CG1 C 22.4 0.2 1 196 26 26 VAL CG2 C 21.6 0.2 1 197 26 26 VAL N N 127.8 0.2 1 198 27 27 THR H H 9.29 0.01 1 199 27 27 THR HA H 4.83 0.01 1 200 27 27 THR HB H 4.00 0.01 1 201 27 27 THR HG2 H 1.24 0.01 1 202 27 27 THR CA C 60.6 0.2 1 203 27 27 THR CB C 71.6 0.2 1 204 27 27 THR CG2 C 21.8 0.2 1 205 27 27 THR N N 121.1 0.2 1 206 28 28 LYS H H 9.04 0.01 1 207 28 28 LYS HA H 4.33 0.01 1 208 28 28 LYS HB2 H 1.87 0.01 2 209 28 28 LYS HB3 H 1.94 0.01 2 210 28 28 LYS HG2 H 1.67 0.01 2 211 28 28 LYS HG3 H 1.77 0.01 2 212 28 28 LYS CA C 56.5 0.2 1 213 28 28 LYS CB C 34.0 0.2 1 214 28 28 LYS CG C 25.0 0.2 1 215 28 28 LYS CD C 30.0 0.2 1 216 28 28 LYS N N 125.2 0.2 1 217 29 29 GLY H H 9.22 0.01 1 218 29 29 GLY HA2 H 3.92 0.01 2 219 29 29 GLY HA3 H 3.26 0.01 2 220 29 29 GLY CA C 46.0 0.2 1 221 29 29 GLY N N 110.1 0.2 1 222 30 30 PHE H H 8.02 0.01 1 223 30 30 PHE HA H 4.80 0.01 1 224 30 30 PHE HB2 H 2.80 0.01 2 225 30 30 PHE HB3 H 2.98 0.01 2 226 30 30 PHE HD1 H 7.31 0.01 1 227 30 30 PHE HD2 H 7.31 0.01 1 228 30 30 PHE HE1 H 6.77 0.01 1 229 30 30 PHE HE2 H 6.77 0.01 1 230 30 30 PHE CA C 56.3 0.2 1 231 30 30 PHE CB C 41.9 0.2 1 232 30 30 PHE CD1 C 131.5 0.2 1 233 30 30 PHE CE1 C 129.6 0.2 1 234 30 30 PHE N N 116.4 0.2 1 235 31 31 GLU H H 8.74 0.01 1 236 31 31 GLU HA H 4.47 0.01 1 237 31 31 GLU HB2 H 2.18 0.01 2 238 31 31 GLU HB3 H 1.89 0.01 2 239 31 31 GLU HG2 H 2.26 0.01 2 240 31 31 GLU HG3 H 2.32 0.01 2 241 31 31 GLU CA C 55.2 0.2 1 242 31 31 GLU CB C 28.8 0.2 1 243 31 31 GLU CG C 36.0 0.2 1 244 32 32 LYS H H 7.02 0.01 1 245 32 32 LYS HA H 4.31 0.01 1 246 32 32 LYS HB2 H 1.69 0.01 2 247 32 32 LYS HB3 H 1.62 0.01 2 248 32 32 LYS HD3 H 1.38 0.01 2 249 32 32 LYS HE3 H 3.00 0.01 2 250 32 32 LYS CA C 55.5 0.2 1 251 32 32 LYS CB C 34.8 0.2 1 252 32 32 LYS CG C 24.7 0.2 1 253 32 32 LYS CD C 24.7 0.2 1 254 32 32 LYS CE C 42.1 0.2 1 255 32 32 LYS N N 119.5 0.2 1 256 33 33 ASP H H 9.05 0.01 1 257 33 33 ASP HA H 4.25 0.01 1 258 33 33 ASP HB2 H 2.85 0.01 2 259 33 33 ASP HB3 H 2.98 0.01 2 260 33 33 ASP CA C 55.9 0.2 1 261 33 33 ASP CB C 39.4 0.2 1 262 33 33 ASP N N 123.6 0.2 1 263 34 34 ASN H H 8.22 0.01 1 264 34 34 ASN HA H 4.82 0.01 1 265 34 34 ASN HB2 H 3.07 0.01 2 266 34 34 ASN HB3 H 3.64 0.01 2 267 34 34 ASN CA C 53.4 0.2 1 268 34 34 ASN CB C 38.0 0.2 1 269 34 34 ASN N N 120.6 0.2 1 270 35 35 GLY H H 8.74 0.01 1 271 35 35 GLY HA2 H 4.40 0.01 2 272 35 35 GLY HA3 H 4.28 0.01 2 273 35 35 GLY CA C 44.7 0.2 1 274 35 35 GLY N N 109.9 0.2 1 275 36 36 LEU H H 7.37 0.01 1 276 36 36 LEU HA H 3.96 0.01 1 277 36 36 LEU HB2 H 2.32 0.01 2 278 36 36 LEU HB3 H 0.95 0.01 2 279 36 36 LEU HG H 1.59 0.01 1 280 36 36 LEU HD1 H 0.28 0.01 1 281 36 36 LEU HD2 H 0.94 0.01 1 282 36 36 LEU CA C 62.0 0.2 1 283 36 36 LEU CB C 41.4 0.2 1 284 36 36 LEU CG C 26.8 0.2 1 285 36 36 LEU CD1 C 24.8 0.2 1 286 36 36 LEU CD2 C 22.9 0.2 1 287 36 36 LEU N N 110.8 0.2 1 288 37 37 LEU H H 9.55 0.01 1 289 37 37 LEU HA H 5.14 0.01 1 290 37 37 LEU HB2 H 1.54 0.01 1 291 37 37 LEU HB3 H 1.77 0.01 1 292 37 37 LEU HD1 H 0.89 0.01 1 293 37 37 LEU HD2 H 0.89 0.01 1 294 37 37 LEU CA C 52.8 0.2 1 295 37 37 LEU CB C 47.2 0.2 1 296 37 37 LEU CG C 27.2 0.2 1 297 37 37 LEU CD1 C 22.5 0.2 1 298 37 37 LEU CD2 C 27.3 0.2 1 299 37 37 LEU N N 124.4 0.2 1 300 38 38 PHE H H 9.38 0.01 1 301 38 38 PHE HA H 5.29 0.01 1 302 38 38 PHE HB2 H 3.13 0.01 1 303 38 38 PHE HB3 H 3.06 0.01 1 304 38 38 PHE HD1 H 7.27 0.01 1 305 38 38 PHE HD2 H 7.27 0.01 1 306 38 38 PHE HE1 H 7.49 0.01 1 307 38 38 PHE HE2 H 7.49 0.01 1 308 38 38 PHE CA C 56.9 0.2 1 309 38 38 PHE CB C 41.9 0.2 1 310 38 38 PHE CD1 C 131.7 0.2 1 311 38 38 PHE CE1 C 131.1 0.2 1 312 38 38 PHE N N 124.7 0.2 1 313 39 39 ARG H H 8.93 0.01 1 314 39 39 ARG HA H 4.23 0.01 1 315 39 39 ARG HB2 H 1.25 0.01 2 316 39 39 ARG HB3 H 1.75 0.01 2 317 39 39 ARG HG2 H 0.60 0.01 2 318 39 39 ARG HG3 H 0.50 0.01 2 319 39 39 ARG HD2 H 2.09 0.01 2 320 39 39 ARG HD3 H 2.40 0.01 2 321 39 39 ARG CA C 54.7 0.2 1 322 39 39 ARG CB C 31.5 0.2 1 323 39 39 ARG CG C 26.2 0.2 1 324 39 39 ARG CD C 43.0 0.2 1 325 39 39 ARG N N 126.0 0.2 1 326 40 40 ILE H H 9.28 0.01 1 327 40 40 ILE HA H 4.82 0.01 1 328 40 40 ILE HB H 1.67 0.01 1 329 40 40 ILE HG12 H 1.61 0.01 2 330 40 40 ILE HG13 H 1.21 0.01 2 331 40 40 ILE HG2 H 0.84 0.01 1 332 40 40 ILE HD1 H 0.98 0.01 1 333 40 40 ILE CA C 60.6 0.2 1 334 40 40 ILE CB C 40.9 0.2 1 335 40 40 ILE CG1 C 28.1 0.2 1 336 40 40 ILE CG2 C 18.8 0.2 1 337 40 40 ILE CD1 C 15.8 0.2 1 338 40 40 ILE N N 130.1 0.2 1 339 41 41 VAL H H 9.01 0.01 1 340 41 41 VAL HA H 4.93 0.01 1 341 41 41 VAL HB H 1.84 0.01 1 342 41 41 VAL HG1 H 0.77 0.01 1 343 41 41 VAL HG2 H -0.04 0.01 1 344 41 41 VAL CA C 60.9 0.2 1 345 41 41 VAL CB C 35.2 0.2 1 346 41 41 VAL CG1 C 20.4 0.2 1 347 41 41 VAL CG2 C 19.2 0.2 1 348 41 41 VAL N N 126.2 0.2 1 349 42 42 ASN H H 8.90 0.01 1 350 42 42 ASN HA H 5.47 0.01 1 351 42 42 ASN HB2 H 2.81 0.01 1 352 42 42 ASN HB3 H 3.19 0.01 1 353 42 42 ASN HD21 H 7.59 0.01 2 354 42 42 ASN HD22 H 7.18 0.01 2 355 42 42 ASN CA C 51.4 0.2 1 356 42 42 ASN CB C 41.5 0.2 1 357 42 42 ASN N N 125.0 0.2 1 358 42 42 ASN ND2 N 114.7 0.2 1 359 43 43 LYS H H 10.26 0.01 1 360 43 43 LYS HA H 4.18 0.01 1 361 43 43 LYS HB3 H 1.95 0.01 2 362 43 43 LYS HG2 H 1.48 0.01 2 363 43 43 LYS HG3 H 1.61 0.01 2 364 43 43 LYS HD3 H 1.76 0.01 2 365 43 43 LYS HE3 H 3.01 0.01 2 366 43 43 LYS CA C 59.7 0.2 1 367 43 43 LYS CB C 32.0 0.2 1 368 43 43 LYS CG C 25.3 0.2 1 369 43 43 LYS CD C 28.9 0.2 1 370 43 43 LYS CE C 41.5 0.2 1 371 43 43 LYS N N 127.8 0.2 1 372 44 44 LYS H H 8.57 0.01 1 373 44 44 LYS HA H 4.18 0.01 1 374 44 44 LYS HB3 H 1.99 0.01 2 375 44 44 LYS HG2 H 1.48 0.01 2 376 44 44 LYS HG3 H 1.60 0.01 2 377 44 44 LYS HD3 H 1.75 0.01 2 378 44 44 LYS HE3 H 3.04 0.01 2 379 44 44 LYS CA C 59.3 0.2 1 380 44 44 LYS CB C 32.1 0.2 1 381 44 44 LYS CG C 25.3 0.2 1 382 44 44 LYS CD C 29.0 0.2 1 383 44 44 LYS CE C 42.1 0.2 1 384 44 44 LYS N N 120.7 0.2 1 385 45 45 LYS H H 8.09 0.01 1 386 45 45 LYS HA H 4.20 0.01 1 387 45 45 LYS HB2 H 1.47 0.01 2 388 45 45 LYS HB3 H 1.96 0.01 2 389 45 45 LYS HG2 H 1.66 0.01 2 390 45 45 LYS HG3 H 1.79 0.01 2 391 45 45 LYS HE3 H 3.04 0.01 2 392 45 45 LYS CA C 56.7 0.2 1 393 45 45 LYS CB C 33.4 0.2 1 394 45 45 LYS CG C 25.9 0.2 1 395 45 45 LYS CD C 29.3 0.2 1 396 45 45 LYS N N 115.8 0.2 1 397 46 46 LYS H H 8.06 0.01 1 398 46 46 LYS HA H 4.06 0.01 1 399 46 46 LYS HB2 H 2.28 0.01 2 400 46 46 LYS HB3 H 2.16 0.01 2 401 46 46 LYS HG2 H 1.37 0.01 2 402 46 46 LYS HG3 H 1.46 0.01 2 403 46 46 LYS HD3 H 1.65 0.01 2 404 46 46 LYS HE3 H 3.04 0.01 2 405 46 46 LYS CA C 56.8 0.2 1 406 46 46 LYS CB C 28.9 0.2 1 407 46 46 LYS CG C 24.6 0.2 1 408 46 46 LYS CD C 29.7 0.2 1 409 46 46 LYS CE C 42.2 0.2 1 410 46 46 LYS N N 115.9 0.2 1 411 47 47 GLN H H 7.62 0.01 1 412 47 47 GLN HA H 5.51 0.01 1 413 47 47 GLN HB2 H 2.28 0.01 1 414 47 47 GLN HB3 H 2.71 0.01 1 415 47 47 GLN HG2 H 1.70 0.01 2 416 47 47 GLN HG3 H 2.11 0.01 2 417 47 47 GLN HE21 H 7.71 0.01 2 418 47 47 GLN HE22 H 6.43 0.01 2 419 47 47 GLN CA C 54.5 0.2 1 420 47 47 GLN CB C 34.0 0.2 1 421 47 47 GLN CG C 34.0 0.2 1 422 47 47 GLN N N 112.5 0.2 1 423 47 47 GLN NE2 N 108.0 0.2 1 424 48 48 TRP H H 8.89 0.01 1 425 48 48 TRP HA H 6.03 0.01 1 426 48 48 TRP HB2 H 3.50 0.01 1 427 48 48 TRP HB3 H 3.17 0.01 1 428 48 48 TRP HD1 H 6.93 0.01 1 429 48 48 TRP HE1 H 10.15 0.01 1 430 48 48 TRP HE3 H 7.47 0.01 1 431 48 48 TRP HZ2 H 7.10 0.01 1 432 48 48 TRP HZ3 H 6.77 0.01 1 433 48 48 TRP HH2 H 5.17 0.01 1 434 48 48 TRP CA C 53.9 0.2 1 435 48 48 TRP CB C 34.4 0.2 1 436 48 48 TRP CD1 C 123.7 0.2 1 437 48 48 TRP CE3 C 119.8 0.2 1 438 48 48 TRP CZ2 C 113.7 0.2 1 439 48 48 TRP CZ3 C 121.3 0.2 1 440 48 48 TRP CH2 C 124.3 0.2 1 441 48 48 TRP N N 120.2 0.2 1 442 48 48 TRP NE1 N 128.6 0.2 1 443 49 49 ALA H H 9.43 0.01 1 444 49 49 ALA HA H 5.06 0.01 1 445 49 49 ALA HB H 1.09 0.01 1 446 49 49 ALA CA C 51.0 0.2 1 447 49 49 ALA CB C 25.5 0.2 1 448 49 49 ALA N N 123.1 0.2 1 449 50 50 TYR H H 8.80 0.01 1 450 50 50 TYR HA H 5.79 0.01 1 451 50 50 TYR HB2 H 2.45 0.01 1 452 50 50 TYR HB3 H 2.76 0.01 1 453 50 50 TYR HD1 H 6.46 0.01 1 454 50 50 TYR HD2 H 6.46 0.01 1 455 50 50 TYR HE1 H 5.81 0.01 1 456 50 50 TYR HE2 H 5.81 0.01 1 457 50 50 TYR CA C 57.0 0.2 1 458 50 50 TYR CB C 44.7 0.2 1 459 50 50 TYR CD1 C 131.5 0.2 1 460 50 50 TYR CE1 C 117.2 0.2 1 461 50 50 TYR N N 115.4 0.2 1 462 51 51 TYR H H 9.37 0.01 1 463 51 51 TYR HA H 5.72 0.01 1 464 51 51 TYR HB2 H 3.20 0.01 1 465 51 51 TYR HB3 H 2.64 0.01 1 466 51 51 TYR HE1 H 6.20 0.01 1 467 51 51 TYR HE2 H 6.20 0.01 1 468 51 51 TYR CA C 55.8 0.2 1 469 51 51 TYR CB C 43.2 0.2 1 470 51 51 TYR CE1 C 118.2 0.2 1 471 51 51 TYR N N 120.7 0.2 1 472 52 52 ASN H H 7.65 0.01 1 473 52 52 ASN HA H 4.63 0.01 1 474 52 52 ASN HB2 H 3.57 0.01 1 475 52 52 ASN HB3 H 2.07 0.01 1 476 52 52 ASN HD21 H 7.51 0.01 2 477 52 52 ASN HD22 H 7.27 0.01 2 478 52 52 ASN CA C 51.1 0.2 1 479 52 52 ASN CB C 39.2 0.2 1 480 52 52 ASN N N 127.5 0.2 1 481 52 52 ASN ND2 N 111.8 0.2 1 482 53 53 ASP H H 8.68 0.01 1 483 53 53 ASP HA H 4.93 0.01 1 484 53 53 ASP HB2 H 3.14 0.01 2 485 53 53 ASP HB3 H 2.89 0.01 2 486 53 53 ASP CA C 53.3 0.2 1 487 53 53 ASP CB C 45.6 0.2 1 488 53 53 ASP N N 123.9 0.2 1 489 54 54 THR H H 8.41 0.01 1 490 54 54 THR HA H 4.94 0.01 1 491 54 54 THR HB H 4.65 0.01 1 492 54 54 THR HG2 H 1.35 0.01 1 493 54 54 THR CA C 60.3 0.2 1 494 54 54 THR CB C 71.0 0.2 1 495 54 54 THR CG2 C 24.1 0.2 1 496 54 54 THR N N 113.1 0.2 1 497 55 55 THR H H 8.19 0.01 1 498 55 55 THR HA H 4.58 0.01 1 499 55 55 THR HB H 4.37 0.01 1 500 55 55 THR HG2 H 1.12 0.01 1 501 55 55 THR CA C 61.6 0.2 1 502 55 55 THR CB C 69.6 0.2 1 503 55 55 THR CG2 C 21.6 0.2 1 504 55 55 THR N N 102.72 0.2 1 505 56 56 GLN H H 7.85 0.01 1 506 56 56 GLN HA H 4.46 0.01 1 507 56 56 GLN HB3 H 1.62 0.01 2 508 56 56 GLN HG2 H 1.64 0.01 2 509 56 56 GLN HG3 H 1.94 0.01 2 510 56 56 GLN HE21 H 7.28 0.01 2 511 56 56 GLN HE22 H 6.83 0.01 2 512 56 56 GLN CA C 55.5 0.2 1 513 56 56 GLN CB C 30.6 0.2 1 514 56 56 GLN CG C 32.9 0.2 1 515 56 56 GLN N N 118.0 0.2 1 516 56 56 GLN NE2 N 112.2 0.2 1 517 57 57 TYR H H 7.37 0.01 1 518 57 57 TYR HA H 5.42 0.01 1 519 57 57 TYR HB3 H 2.71 0.01 2 520 57 57 TYR HD1 H 6.81 0.01 1 521 57 57 TYR HD2 H 6.81 0.01 1 522 57 57 TYR HE1 H 6.68 0.01 1 523 57 57 TYR HE2 H 6.68 0.01 1 524 57 57 TYR CA C 55.8 0.2 1 525 57 57 TYR CB C 40.3 0.2 1 526 57 57 TYR CD1 C 132.8 0.2 1 527 57 57 TYR CE1 C 117.8 0.2 1 528 57 57 TYR N N 115.4 0.2 1 529 58 58 GLU H H 9.42 0.01 1 530 58 58 GLU HA H 4.46 0.01 1 531 58 58 GLU HB2 H 1.72 0.01 2 532 58 58 GLU HB3 H 1.98 0.01 2 533 58 58 GLU HG3 H 2.32 0.01 2 534 58 58 GLU CA C 53.9 0.2 1 535 58 58 GLU CB C 32.5 0.2 1 536 58 58 GLU CG C 36.8 0.2 1 537 58 58 GLU N N 119.1 0.2 1 538 59 59 MET H H 8.26 0.01 1 539 59 59 MET HA H 5.34 0.01 1 540 59 59 MET HB2 H 2.20 0.01 1 541 59 59 MET HB3 H 1.52 0.01 1 542 59 59 MET HG2 H 2.68 0.01 2 543 59 59 MET HG3 H 2.31 0.01 2 544 59 59 MET HE H 1.61 0.01 1 545 59 59 MET CA C 52.8 0.2 1 546 59 59 MET CB C 33.1 0.2 1 547 59 59 MET CG C 33.2 0.2 1 548 59 59 MET CE C 19.3 0.2 1 549 59 59 MET N N 122.3 0.2 1 550 60 60 HIS H H 9.70 0.01 1 551 60 60 HIS HA H 4.72 0.01 1 552 60 60 HIS HB3 H 3.18 0.01 2 553 60 60 HIS HD2 H 6.93 0.01 1 554 60 60 HIS HE1 H 8.20 0.01 1 555 60 60 HIS CA C 56.0 0.2 1 556 60 60 HIS CB C 30.2 0.2 1 557 60 60 HIS CD2 C 116.5 0.2 1 558 60 60 HIS CE1 C 136.9 0.2 1 559 60 60 HIS N N 127.1 0.2 1 560 61 61 VAL H H 8.67 0.01 1 561 61 61 VAL HA H 4.14 0.01 1 562 61 61 VAL HB H 1.68 0.01 1 563 61 61 VAL HG1 H 0.02 0.01 1 564 61 61 VAL HG2 H 0.12 0.01 1 565 61 61 VAL CA C 62.5 0.2 1 566 61 61 VAL CB C 33.5 0.2 1 567 61 61 VAL CG1 C 21.1 0.2 1 568 61 61 VAL CG2 C 20.7 0.2 1 569 61 61 VAL N N 126.9 0.2 1 570 62 62 LEU H H 8.59 0.01 1 571 62 62 LEU HA H 5.33 0.01 1 572 62 62 LEU HB2 H 1.56 0.01 1 573 62 62 LEU HB3 H 1.84 0.01 1 574 62 62 LEU HG H 1.50 0.01 1 575 62 62 LEU HD1 H 0.91 0.01 2 576 62 62 LEU HD2 H 0.86 0.01 2 577 62 62 LEU CA C 54.9 0.2 1 578 62 62 LEU CB C 45.4 0.2 1 579 62 62 LEU CG C 27.7 0.2 1 580 62 62 LEU CD1 C 25.7 0.2 1 581 62 62 LEU N N 130.8 0.2 1 582 63 63 VAL H H 9.76 0.01 1 583 63 63 VAL HA H 4.83 0.01 1 584 63 63 VAL HB H 1.94 0.01 1 585 63 63 VAL HG1 H 0.22 0.01 1 586 63 63 VAL HG2 H 1.05 0.01 1 587 63 63 VAL CA C 61.5 0.2 1 588 63 63 VAL CB C 35.1 0.2 1 589 63 63 VAL CG1 C 22.8 0.2 1 590 63 63 VAL CG2 C 22.2 0.2 1 591 63 63 VAL N N 128.9 0.2 1 592 64 64 THR H H 8.78 0.01 1 593 64 64 THR HA H 5.16 0.01 1 594 64 64 THR HB H 3.93 0.01 1 595 64 64 THR HG2 H 1.12 0.01 1 596 64 64 THR CA C 61.3 0.2 1 597 64 64 THR CB C 69.4 0.2 1 598 64 64 THR CG2 C 21.4 0.2 1 599 64 64 THR N N 123.0 0.2 1 600 65 65 PHE H H 10.37 0.01 1 601 65 65 PHE HA H 4.91 0.01 1 602 65 65 PHE HB2 H 3.10 0.01 1 603 65 65 PHE HB3 H 3.70 0.01 1 604 65 65 PHE HD1 H 7.15 0.01 1 605 65 65 PHE HD2 H 7.15 0.01 1 606 65 65 PHE HE1 H 6.60 0.01 1 607 65 65 PHE HE2 H 6.60 0.01 1 608 65 65 PHE HZ H 6.17 0.01 1 609 65 65 PHE CA C 57.9 0.2 1 610 65 65 PHE CB C 41.2 0.2 1 611 65 65 PHE CD1 C 132.2 0.2 1 612 65 65 PHE CE1 C 130.4 0.2 1 613 65 65 PHE CZ C 129.3 0.2 1 614 65 65 PHE N N 129.3 0.2 1 615 66 66 ASN H H 7.88 0.01 1 616 66 66 ASN HA H 4.72 0.01 1 617 66 66 ASN HB3 H 3.08 0.01 2 618 66 66 ASN HD21 H 7.99 0.01 2 619 66 66 ASN HD22 H 7.08 0.01 2 620 66 66 ASN CA C 53.7 0.2 1 621 66 66 ASN CB C 39.0 0.2 1 622 66 66 ASN N N 119.6 0.2 1 623 66 66 ASN ND2 N 112.4 0.2 1 624 67 67 GLU H H 8.98 0.01 1 625 67 67 GLU HA H 4.41 0.01 1 626 67 67 GLU HB2 H 2.01 0.01 2 627 67 67 GLU HB3 H 2.14 0.01 2 628 67 67 GLU HG3 H 2.39 0.01 2 629 67 67 GLU CA C 58.9 0.2 1 630 67 67 GLU CB C 30.3 0.2 1 631 67 67 GLU CG C 35.4 0.2 1 632 67 67 GLU N N 118.7 0.2 1 633 68 68 ASP H H 8.31 0.01 1 634 68 68 ASP HA H 4.85 0.01 1 635 68 68 ASP HB2 H 2.90 0.01 2 636 68 68 ASP HB3 H 2.77 0.01 2 637 68 68 ASP CA C 53.3 0.2 1 638 68 68 ASP CB C 39.3 0.2 1 639 68 68 ASP N N 118.6 0.2 1 640 69 69 CYS H H 8.00 0.01 1 641 69 69 CYS HA H 4.55 0.01 1 642 69 69 CYS HB2 H 2.76 0.01 2 643 69 69 CYS HB3 H 3.20 0.01 2 644 69 69 CYS CA C 57.0 0.2 1 645 69 69 CYS CB C 29.7 0.2 1 646 69 69 CYS N N 116.6 0.2 1 647 70 70 ASP H H 8.44 0.01 1 648 70 70 ASP HA H 4.64 0.01 1 649 70 70 ASP HB2 H 2.52 0.01 2 650 70 70 ASP HB3 H 2.67 0.01 2 651 70 70 ASP CA C 53.5 0.2 1 652 70 70 ASP CB C 41.5 0.2 1 653 70 70 ASP N N 121.1 0.2 1 654 71 71 ILE H H 7.78 0.01 1 655 71 71 ILE HA H 5.09 0.01 1 656 71 71 ILE HB H 0.88 0.01 1 657 71 71 ILE HG12 H 0.38 0.01 2 658 71 71 ILE HG13 H 0.02 0.01 2 659 71 71 ILE HG2 H -0.10 0.01 1 660 71 71 ILE HD1 H -0.54 0.01 1 661 71 71 ILE CA C 58.5 0.2 1 662 71 71 ILE CB C 43.1 0.2 1 663 71 71 ILE CG1 C 23.9 0.2 1 664 71 71 ILE CG2 C 18.5 0.2 1 665 71 71 ILE CD1 C 13.7 0.2 1 666 71 71 ILE N N 116.4 0.2 1 667 72 72 LYS H H 8.27 0.01 1 668 72 72 LYS HA H 4.31 0.01 1 669 72 72 LYS HB3 H 1.65 0.01 2 670 72 72 LYS HG2 H 1.34 0.01 2 671 72 72 LYS HG3 H 1.19 0.01 2 672 72 72 LYS HD3 H 1.58 0.01 2 673 72 72 LYS HE3 H 2.84 0.01 2 674 72 72 LYS CA C 53.7 0.2 1 675 72 72 LYS CB C 35.9 0.2 1 676 72 72 LYS CG C 23.9 0.2 1 677 72 72 LYS CD C 29.2 0.2 1 678 72 72 LYS CE C 42.1 0.2 1 679 72 72 LYS N N 118.0 0.2 1 680 73 73 ALA H H 8.48 0.01 1 681 73 73 ALA HA H 4.21 0.01 1 682 73 73 ALA HB H 1.24 0.01 1 683 73 73 ALA CA C 51.8 0.2 1 684 73 73 ALA CB C 20.0 0.2 1 685 73 73 ALA N N 123.8 0.2 1 686 74 74 LEU H H 7.84 0.01 1 687 74 74 LEU HA H 4.63 0.01 1 688 74 74 LEU HB2 H 1.22 0.01 1 689 74 74 LEU HB3 H 1.31 0.01 1 690 74 74 LEU HG H 1.26 0.01 1 691 74 74 LEU HD1 H 0.81 0.01 2 692 74 74 LEU HD2 H 0.82 0.01 2 693 74 74 LEU CA C 52.1 0.2 1 694 74 74 LEU CB C 45.5 0.2 1 695 74 74 LEU CG C 26.9 0.2 1 696 74 74 LEU CD1 C 26.7 0.2 1 697 74 74 LEU CD2 C 21.7 0.2 1 698 74 74 LEU N N 119.8 0.2 1 699 75 75 GLY H H 8.40 0.01 1 700 75 75 GLY HA2 H 3.71 0.01 2 701 75 75 GLY HA3 H 4.29 0.01 2 702 75 75 GLY CA C 47.2 0.2 1 703 75 75 GLY N N 106.0 0.2 1 704 76 76 LYS H H 10.61 0.01 1 705 76 76 LYS HA H 4.55 0.01 1 706 76 76 LYS HB2 H 1.90 0.01 2 707 76 76 LYS HB3 H 2.04 0.01 2 708 76 76 LYS HG2 H 1.52 0.01 2 709 76 76 LYS HG3 H 1.58 0.01 2 710 76 76 LYS HD3 H 1.84 0.01 2 711 76 76 LYS HE2 H 3.10 0.01 2 712 76 76 LYS HE3 H 3.19 0.01 2 713 76 76 LYS CA C 55.5 0.2 1 714 76 76 LYS CB C 33.2 0.2 1 715 76 76 LYS CG C 25.0 0.2 1 716 76 76 LYS CD C 29.4 0.2 1 717 76 76 LYS CE C 42.9 0.2 1 718 76 76 LYS N N 129.4 0.2 1 719 77 77 THR H H 8.49 0.01 1 720 77 77 THR HA H 4.15 0.01 1 721 77 77 THR HB H 4.43 0.01 1 722 77 77 THR HG2 H 0.75 0.01 1 723 77 77 THR CA C 65.4 0.2 1 724 77 77 THR CB C 69.0 0.2 1 725 77 77 THR CG2 C 21.8 0.2 1 726 77 77 THR N N 124.1 0.2 1 727 78 78 LYS H H 8.81 0.01 1 728 78 78 LYS HA H 4.57 0.01 1 729 78 78 LYS HB2 H 1.85 0.01 2 730 78 78 LYS HB3 H 1.93 0.01 2 731 78 78 LYS HG2 H 1.56 0.01 2 732 78 78 LYS HG3 H 1.41 0.01 2 733 78 78 LYS HD3 H 1.72 0.01 2 734 78 78 LYS HE3 H 3.03 0.01 2 735 78 78 LYS CA C 55.0 0.2 1 736 78 78 LYS CB C 34.1 0.2 1 737 78 78 LYS CG C 25.0 0.2 1 738 78 78 LYS CD C 29.2 0.2 1 739 78 78 LYS CE C 42.1 0.2 1 740 78 78 LYS N N 128.3 0.2 1 741 79 79 LEU H H 8.60 0.01 1 742 79 79 LEU HA H 5.54 0.01 1 743 79 79 LEU HB2 H 1.05 0.01 1 744 79 79 LEU HB3 H 1.94 0.01 1 745 79 79 LEU HG H 1.63 0.01 1 746 79 79 LEU HD1 H 0.82 0.01 1 747 79 79 LEU HD2 H 0.56 0.01 1 748 79 79 LEU CA C 53.7 0.2 1 749 79 79 LEU CB C 46.8 0.2 1 750 79 79 LEU CG C 27.6 0.2 1 751 79 79 LEU CD1 C 24.8 0.2 1 752 79 79 LEU CD2 C 26.4 0.2 1 753 79 79 LEU N N 127.0 0.2 1 754 80 80 GLU H H 9.10 0.01 1 755 80 80 GLU HA H 4.83 0.01 1 756 80 80 GLU HB2 H 1.91 0.01 2 757 80 80 GLU HB3 H 2.00 0.01 2 758 80 80 GLU HG3 H 2.17 0.01 2 759 80 80 GLU CA C 54.9 0.2 1 760 80 80 GLU CB C 34.3 0.2 1 761 80 80 GLU CG C 36.3 0.2 1 762 80 80 GLU N N 125.9 0.2 1 763 81 81 GLN H H 9.02 0.01 1 764 81 81 GLN HA H 4.04 0.01 1 765 81 81 GLN HB2 H -0.12 0.01 1 766 81 81 GLN HB3 H 1.37 0.01 1 767 81 81 GLN HG2 H 1.97 0.01 2 768 81 81 GLN HG3 H 0.64 0.01 2 769 81 81 GLN HE21 H 7.32 0.01 2 770 81 81 GLN HE22 H 6.81 0.01 2 771 81 81 GLN CA C 55.6 0.2 1 772 81 81 GLN CB C 27.4 0.2 1 773 81 81 GLN CG C 33.3 0.2 1 774 81 81 GLN N N 129.3 0.2 1 775 81 81 GLN NE2 N 111.9 0.2 1 776 82 82 GLN H H 9.09 0.01 1 777 82 82 GLN HA H 4.42 0.01 1 778 82 82 GLN HB2 H 2.16 0.01 1 779 82 82 GLN HB3 H 2.32 0.01 1 780 82 82 GLN HG2 H 2.23 0.01 2 781 82 82 GLN HG3 H 2.54 0.01 2 782 82 82 GLN HE21 H 7.34 0.01 2 783 82 82 GLN HE22 H 6.77 0.01 2 784 82 82 GLN CA C 53.9 0.2 1 785 82 82 GLN CB C 30.3 0.2 1 786 82 82 GLN CG C 34.8 0.2 1 787 82 82 GLN N N 125.3 0.2 1 788 82 82 GLN NE2 N 114.4 0.2 1 789 83 83 GLU H H 8.94 0.01 1 790 83 83 GLU HA H 3.96 0.01 1 791 83 83 GLU HB3 H 2.04 0.01 2 792 83 83 GLU HG3 H 2.32 0.01 2 793 83 83 GLU CA C 59.4 0.2 1 794 83 83 GLU CB C 29.4 0.2 1 795 83 83 GLU CG C 36.3 0.2 1 796 83 83 GLU N N 122.6 0.2 1 797 84 84 ASN H H 7.91 0.01 1 798 84 84 ASN HA H 4.56 0.01 1 799 84 84 ASN HB2 H 3.26 0.01 1 800 84 84 ASN HB3 H 2.82 0.01 1 801 84 84 ASN HD21 H 6.78 0.01 2 802 84 84 ASN HD22 H 7.33 0.01 2 803 84 84 ASN CA C 52.6 0.2 1 804 84 84 ASN CB C 37.3 0.2 1 805 84 84 ASN N N 114.6 0.2 1 806 84 84 ASN ND2 N 108.6 0.2 1 807 85 85 GLY H H 7.93 0.01 1 808 85 85 GLY HA2 H 4.36 0.01 2 809 85 85 GLY HA3 H 3.43 0.01 2 810 85 85 GLY CA C 44.7 0.2 1 811 85 85 GLY N N 109.0 0.2 1 812 86 86 GLU H H 7.56 0.01 1 813 86 86 GLU HA H 4.30 0.01 1 814 86 86 GLU HB2 H 2.14 0.01 2 815 86 86 GLU HB3 H 1.97 0.01 2 816 86 86 GLU HG3 H 2.27 0.01 2 817 86 86 GLU CA C 57.0 0.2 1 818 86 86 GLU CB C 30.1 0.2 1 819 86 86 GLU CG C 37.8 0.2 1 820 86 86 GLU N N 117.3 0.2 1 821 87 87 TRP H H 8.63 0.01 1 822 87 87 TRP HA H 5.08 0.01 1 823 87 87 TRP HB3 H 3.12 0.01 2 824 87 87 TRP HD1 H 7.19 0.01 1 825 87 87 TRP HE1 H 10.45 0.01 1 826 87 87 TRP HE3 H 7.14 0.01 1 827 87 87 TRP HZ2 H 7.50 0.01 1 828 87 87 TRP HZ3 H 7.04 0.01 1 829 87 87 TRP HH2 H 7.22 0.01 1 830 87 87 TRP CA C 56.3 0.2 1 831 87 87 TRP CB C 31.8 0.2 1 832 87 87 TRP CD1 C 127.8 0.2 1 833 87 87 TRP CE3 C 118.9 0.2 1 834 87 87 TRP CZ2 C 115.0 0.2 1 835 87 87 TRP CZ3 C 121.5 0.2 1 836 87 87 TRP CH2 C 124.3 0.2 1 837 87 87 TRP N N 119.8 0.2 1 838 87 87 TRP NE1 N 131.0 0.2 1 839 88 88 VAL H H 9.10 0.01 1 840 88 88 VAL HA H 5.30 0.01 1 841 88 88 VAL HB H 2.01 0.01 1 842 88 88 VAL HG1 H 0.94 0.01 2 843 88 88 VAL HG2 H 1.00 0.01 2 844 88 88 VAL CA C 61.2 0.2 1 845 88 88 VAL CB C 34.4 0.2 1 846 88 88 VAL CG1 C 21.7 0.2 1 847 88 88 VAL CG2 C 21.7 0.2 1 848 88 88 VAL N N 121.9 0.2 1 849 89 89 ALA H H 9.68 0.01 1 850 89 89 ALA HA H 6.05 0.01 1 851 89 89 ALA HB H 1.04 0.01 1 852 89 89 ALA CA C 49.3 0.2 1 853 89 89 ALA CB C 23.9 0.2 1 854 89 89 ALA N N 132.68 0.2 1 855 90 90 SER H H 9.08 0.01 1 856 90 90 SER HA H 5.96 0.01 1 857 90 90 SER HB2 H 4.01 0.01 1 858 90 90 SER HB3 H 3.88 0.01 1 859 90 90 SER CA C 56.1 0.2 1 860 90 90 SER CB C 67.1 0.2 1 861 90 90 SER N N 114.7 0.2 1 862 91 91 VAL H H 8.79 0.01 1 863 91 91 VAL HA H 4.62 0.01 1 864 91 91 VAL HB H 2.59 0.01 1 865 91 91 VAL HG1 H 0.67 0.01 1 866 91 91 VAL HG2 H 1.19 0.01 1 867 91 91 VAL CA C 61.6 0.2 1 868 91 91 VAL CB C 35.9 0.2 1 869 91 91 VAL CG1 C 18.6 0.2 1 870 91 91 VAL CG2 C 23.1 0.2 1 871 91 91 VAL N N 122.7 0.2 1 872 92 92 VAL H H 7.51 0.01 1 873 92 92 VAL HA H 4.58 0.01 1 874 92 92 VAL HB H 1.43 0.01 1 875 92 92 VAL HG1 H -0.04 0.01 1 876 92 92 VAL HG2 H 0.23 0.01 1 877 92 92 VAL CA C 60.8 0.2 1 878 92 92 VAL CB C 32.8 0.2 1 879 92 92 VAL CG1 C 20.5 0.2 1 880 92 92 VAL CG2 C 20.4 0.2 1 881 92 92 VAL N N 125.1 0.2 1 882 93 93 VAL H H 9.00 0.01 1 883 93 93 VAL HA H 4.45 0.01 1 884 93 93 VAL HB H 1.86 0.01 1 885 93 93 VAL HG1 H 1.13 0.01 1 886 93 93 VAL HG2 H 0.74 0.01 1 887 93 93 VAL CA C 59.8 0.2 1 888 93 93 VAL CB C 33.1 0.2 1 889 93 93 VAL CG1 C 24.2 0.2 1 890 93 93 VAL CG2 C 21.0 0.2 1 891 93 93 VAL N N 125.5 0.2 1 892 94 94 TYR H H 10.16 0.01 1 893 94 94 TYR HA H 4.40 0.01 1 894 94 94 TYR HB2 H 2.77 0.01 1 895 94 94 TYR HB3 H 3.19 0.01 1 896 94 94 TYR HD1 H 6.92 0.01 1 897 94 94 TYR HD2 H 6.92 0.01 1 898 94 94 TYR HE1 H 6.70 0.01 1 899 94 94 TYR HE2 H 6.70 0.01 1 900 94 94 TYR CA C 59.0 0.2 1 901 94 94 TYR CB C 35.2 0.2 1 902 94 94 TYR CD1 C 132.2 0.2 1 903 94 94 TYR CE1 C 118.0 0.2 1 904 94 94 TYR N N 133.88 0.2 1 905 95 95 PRO HA H 4.14 0.01 1 906 95 95 PRO HB2 H 1.96 0.01 2 907 95 95 PRO HB3 H 2.61 0.01 2 908 95 95 PRO HG3 H 1.76 0.01 2 909 95 95 PRO HD2 H 3.48 0.01 2 910 95 95 PRO HD3 H 3.35 0.01 2 911 95 95 PRO CA C 66.2 0.2 1 912 95 95 PRO CB C 33.5 0.2 1 913 95 95 PRO CG C 27.8 0.2 1 914 95 95 PRO CD C 50.7 0.2 1 915 96 96 CYS H H 8.07 0.01 1 916 96 96 CYS HA H 4.53 0.01 1 917 96 96 CYS HB2 H 3.49 0.01 2 918 96 96 CYS HB3 H 3.27 0.01 2 919 96 96 CYS CA C 61.6 0.2 1 920 96 96 CYS CB C 48.2 0.2 1 921 96 96 CYS N N 117.5 0.2 1 922 97 97 GLU H H 8.26 0.01 1 923 97 97 GLU HA H 4.86 0.01 1 924 97 97 GLU HB3 H 2.33 0.01 2 925 97 97 GLU HG2 H 2.34 0.01 2 926 97 97 GLU HG3 H 2.59 0.01 2 927 97 97 GLU CA C 56.2 0.2 1 928 97 97 GLU CB C 31.7 0.2 1 929 97 97 GLU CG C 37.1 0.2 1 930 97 97 GLU N N 121.0 0.2 1 931 98 98 THR H H 8.56 0.01 1 932 98 98 THR HA H 5.57 0.01 1 933 98 98 THR HB H 4.17 0.01 1 934 98 98 THR HG1 H 5.99 0.01 1 935 98 98 THR HG2 H 1.09 0.01 1 936 98 98 THR CA C 61.3 0.2 1 937 98 98 THR CB C 70.9 0.2 1 938 98 98 THR CG2 C 20.9 0.2 1 939 98 98 THR N N 115.4 0.2 1 940 99 99 GLU H H 9.38 0.01 1 941 99 99 GLU HA H 5.07 0.01 1 942 99 99 GLU HB2 H 1.64 0.01 2 943 99 99 GLU HB3 H 2.16 0.01 2 944 99 99 GLU HG2 H 2.48 0.01 2 945 99 99 GLU HG3 H 2.61 0.01 2 946 99 99 GLU CA C 53.5 0.2 1 947 99 99 GLU CB C 31.7 0.2 1 948 99 99 GLU CG C 34.5 0.2 1 949 99 99 GLU N N 123.8 0.2 1 950 100 100 MET H H 8.72 0.01 1 951 100 100 MET HA H 4.54 0.01 1 952 100 100 MET HB3 H 1.87 0.01 2 953 100 100 MET HG2 H 2.76 0.01 2 954 100 100 MET HG3 H 2.50 0.01 2 955 100 100 MET HE H 1.24 0.01 1 956 100 100 MET CA C 54.4 0.2 1 957 100 100 MET CB C 30.6 0.2 1 958 100 100 MET CG C 30.7 0.2 1 959 100 100 MET CE C 14.2 0.2 1 960 100 100 MET N N 122.4 0.2 1 961 101 101 PHE H H 9.09 0.01 1 962 101 101 PHE HA H 5.87 0.01 1 963 101 101 PHE HB2 H 3.03 0.01 1 964 101 101 PHE HB3 H 3.10 0.01 1 965 101 101 PHE HD1 H 7.46 0.01 1 966 101 101 PHE HD2 H 7.46 0.01 1 967 101 101 PHE HE1 H 7.08 0.01 1 968 101 101 PHE HE2 H 7.08 0.01 1 969 101 101 PHE CA C 57.4 0.2 1 970 101 101 PHE CB C 43.6 0.2 1 971 101 101 PHE CD1 C 133.7 0.2 1 972 101 101 PHE CE1 C 130.2 0.2 1 973 101 101 PHE N N 122.9 0.2 1 974 102 102 ILE H H 6.90 0.01 1 975 102 102 ILE HA H 5.09 0.01 1 976 102 102 ILE HB H 1.16 0.01 1 977 102 102 ILE HG12 H 0.71 0.01 2 978 102 102 ILE HG13 H 0.16 0.01 2 979 102 102 ILE HG2 H -0.06 0.01 1 980 102 102 ILE HD1 H -0.59 0.01 1 981 102 102 ILE CA C 56.9 0.2 1 982 102 102 ILE CB C 45.4 0.2 1 983 102 102 ILE CG1 C 26.4 0.2 1 984 102 102 ILE CG2 C 20.6 0.2 1 985 102 102 ILE CD1 C 14.6 0.2 1 986 102 102 ILE N N 107.5 0.2 1 987 103 103 GLU H H 8.40 0.01 1 988 103 103 GLU HA H 5.56 0.01 1 989 103 103 GLU HB2 H 2.13 0.01 2 990 103 103 GLU HB3 H 1.70 0.01 2 991 103 103 GLU HG2 H 1.90 0.01 2 992 103 103 GLU HG3 H 2.36 0.01 2 993 103 103 GLU CA C 53.4 0.2 1 994 103 103 GLU CB C 35.6 0.2 1 995 103 103 GLU CG C 36.1 0.2 1 996 103 103 GLU N N 119.4 0.2 1 997 104 104 GLY H H 9.07 0.01 1 998 104 104 GLY HA2 H 5.18 0.01 2 999 104 104 GLY HA3 H 3.77 0.01 2 1000 104 104 GLY CA C 44.2 0.2 1 1001 104 104 GLY N N 112.2 0.2 1 1002 105 105 ARG H H 7.86 0.01 1 1003 105 105 ARG HA H 4.36 0.01 1 1004 105 105 ARG HB3 H 1.73 0.01 2 1005 105 105 ARG HG2 H 1.40 0.01 2 1006 105 105 ARG HG3 H 1.64 0.01 2 1007 105 105 ARG HD2 H 3.18 0.01 2 1008 105 105 ARG HD3 H 3.38 0.01 2 1009 105 105 ARG CA C 55.5 0.2 1 1010 105 105 ARG CB C 32.0 0.2 1 1011 105 105 ARG CG C 26.9 0.2 1 1012 105 105 ARG CD C 43.1 0.2 1 1013 105 105 ARG N N 121.5 0.2 1 1014 106 106 VAL H H 8.45 0.01 1 1015 106 106 VAL HA H 4.11 0.01 1 1016 106 106 VAL HB H 2.19 0.01 1 1017 106 106 VAL HG1 H 1.07 0.01 1 1018 106 106 VAL HG2 H 0.58 0.01 1 1019 106 106 VAL CA C 61.3 0.2 1 1020 106 106 VAL CB C 35.4 0.2 1 1021 106 106 VAL CG1 C 22.3 0.2 1 1022 106 106 VAL CG2 C 21.1 0.2 1 1023 106 106 VAL N N 124.2 0.2 1 1024 107 107 ASN H H 8.81 0.01 1 1025 107 107 ASN HA H 5.14 0.01 1 1026 107 107 ASN HB2 H 2.79 0.01 2 1027 107 107 ASN HB3 H 3.20 0.01 2 1028 107 107 ASN HD21 H 7.98 0.01 2 1029 107 107 ASN HD22 H 6.85 0.01 2 1030 107 107 ASN CA C 53.0 0.2 1 1031 107 107 ASN CB C 38.9 0.2 1 1032 107 107 ASN N N 127.0 0.2 1 1033 107 107 ASN ND2 N 113.2 0.2 1 1034 108 108 GLY H H 8.37 0.01 1 1035 108 108 GLY HA2 H 4.12 0.01 2 1036 108 108 GLY HA3 H 4.23 0.01 2 1037 108 108 GLY CA C 45.6 0.2 1 1038 108 108 GLY N N 110.5 0.2 1 1039 109 109 PHE H H 8.00 0.01 1 1040 109 109 PHE HA H 5.44 0.01 1 1041 109 109 PHE HB2 H 2.37 0.01 1 1042 109 109 PHE HB3 H 3.27 0.01 1 1043 109 109 PHE HD1 H 7.08 0.01 1 1044 109 109 PHE HD2 H 7.08 0.01 1 1045 109 109 PHE CA C 56.7 0.2 1 1046 109 109 PHE CB C 41.2 0.2 1 1047 109 109 PHE CD1 C 132.3 0.2 1 1048 109 109 PHE N N 119.0 0.2 1 1049 110 110 LYS H H 8.74 0.01 1 1050 110 110 LYS HA H 4.64 0.01 1 1051 110 110 LYS HB2 H 1.75 0.01 2 1052 110 110 LYS HB3 H 1.88 0.01 2 1053 110 110 LYS HG3 H 1.44 0.01 2 1054 110 110 LYS HD3 H 1.69 0.01 2 1055 110 110 LYS HE3 H 2.96 0.01 2 1056 110 110 LYS CA C 55.2 0.2 1 1057 110 110 LYS CB C 35.9 0.2 1 1058 110 110 LYS CG C 24.5 0.2 1 1059 110 110 LYS CD C 29.3 0.2 1 1060 110 110 LYS N N 119.4 0.2 1 1061 111 111 SER HA H 5.36 0.01 1 1062 111 111 SER HB2 H 3.77 0.01 2 1063 111 111 SER HB3 H 3.80 0.01 2 1064 111 111 SER CA C 57.8 0.2 1 1065 111 111 SER CB C 66.2 0.2 1 1066 112 112 LYS H H 9.17 0.01 1 1067 112 112 LYS HA H 4.54 0.01 1 1068 112 112 LYS HB2 H 1.72 0.01 2 1069 112 112 LYS HB3 H 2.00 0.01 2 1070 112 112 LYS HG3 H 1.41 0.01 2 1071 112 112 LYS HE3 H 3.03 0.01 2 1072 112 112 LYS CA C 56.3 0.2 1 1073 112 112 LYS CB C 35.3 0.2 1 1074 112 112 LYS CG C 24.9 0.2 1 1075 112 112 LYS CD C 29.4 0.2 1 1076 112 112 LYS CE C 42.0 0.2 1 1077 112 112 LYS N N 127.2 0.2 1 1078 113 113 MET H H 8.60 0.01 1 1079 113 113 MET HA H 5.12 0.01 1 1080 113 113 MET HB2 H 1.58 0.01 1 1081 113 113 MET HB3 H 1.53 0.01 1 1082 113 113 MET HG3 H 2.17 0.01 2 1083 113 113 MET HE H 1.94 0.01 1 1084 113 113 MET CA C 53.8 0.2 1 1085 113 113 MET CB C 35.2 0.2 1 1086 113 113 MET CG C 32.1 0.2 1 1087 113 113 MET CE C 17.8 0.2 1 1088 113 113 MET N N 124.7 0.2 1 1089 114 114 ASP H H 8.71 0.01 1 1090 114 114 ASP HA H 5.16 0.01 1 1091 114 114 ASP HB3 H 2.44 0.01 2 1092 114 114 ASP CA C 53.3 0.2 1 1093 114 114 ASP CB C 44.9 0.2 1 1094 114 114 ASP N N 121.5 0.2 1 1095 115 115 ALA H H 8.73 0.01 1 1096 115 115 ALA HA H 4.90 0.01 1 1097 115 115 ALA HB H 0.35 0.01 1 1098 115 115 ALA CA C 51.1 0.2 1 1099 115 115 ALA CB C 18.1 0.2 1 1100 115 115 ALA N N 127.9 0.2 1 1101 116 116 LEU H H 8.75 0.01 1 1102 116 116 LEU HA H 4.99 0.01 1 1103 116 116 LEU HB2 H 1.51 0.01 1 1104 116 116 LEU HB3 H 1.69 0.01 1 1105 116 116 LEU HG H 1.39 0.01 1 1106 116 116 LEU HD1 H 0.37 0.01 1 1107 116 116 LEU HD2 H 0.72 0.01 1 1108 116 116 LEU CA C 52.3 0.2 1 1109 116 116 LEU CB C 42.4 0.2 1 1110 116 116 LEU CG C 28.1 0.2 1 1111 116 116 LEU CD1 C 23.9 0.2 1 1112 116 116 LEU CD2 C 23.3 0.2 1 1113 116 116 LEU N N 127.0 0.2 1 1114 117 117 PRO HA H 4.58 0.01 1 1115 117 117 PRO HB2 H 1.89 0.01 2 1116 117 117 PRO HB3 H 2.41 0.01 2 1117 117 117 PRO HG3 H 2.10 0.01 2 1118 117 117 PRO HD2 H 3.67 0.01 2 1119 117 117 PRO HD3 H 3.93 0.01 2 1120 117 117 PRO CA C 62.4 0.2 1 1121 117 117 PRO CB C 32.1 0.2 1 1122 117 117 PRO CG C 27.7 0.2 1 1123 117 117 PRO CD C 50.4 0.2 1 1124 118 118 LEU H H 7.76 0.01 1 1125 118 118 LEU HA H 4.19 0.01 1 1126 118 118 LEU HB2 H 1.64 0.01 1 1127 118 118 LEU HB3 H 1.40 0.01 1 1128 118 118 LEU HD1 H 0.87 0.01 1 1129 118 118 LEU HD2 H 0.41 0.01 1 1130 118 118 LEU CA C 55.9 0.2 1 1131 118 118 LEU CB C 41.6 0.2 1 1132 118 118 LEU CG C 25.9 0.2 1 1133 118 118 LEU CD1 C 24.8 0.2 1 1134 118 118 LEU CD2 C 22.3 0.2 1 1135 118 118 LEU N N 118.9 0.2 1 1136 119 119 SER H H 8.70 0.01 1 1137 119 119 SER HA H 4.57 0.01 1 1138 119 119 SER HB2 H 4.29 0.01 2 1139 119 119 SER HB3 H 4.46 0.01 2 1140 119 119 SER CA C 58.1 0.2 1 1141 119 119 SER CB C 66.0 0.2 1 1142 119 119 SER N N 121.3 0.2 1 1143 120 120 GLU H H 9.04 0.01 1 1144 120 120 GLU HA H 4.16 0.01 1 1145 120 120 GLU HB3 H 2.10 0.01 2 1146 120 120 GLU HG3 H 2.41 0.01 2 1147 120 120 GLU CA C 59.1 0.2 1 1148 120 120 GLU CB C 29.3 0.2 1 1149 120 120 GLU CG C 36.1 0.2 1 1150 120 120 GLU N N 122.1 0.2 1 1151 121 121 GLU H H 8.66 0.01 1 1152 121 121 GLU HA H 4.08 0.01 1 1153 121 121 GLU HB2 H 2.26 0.01 2 1154 121 121 GLU HB3 H 2.08 0.01 2 1155 121 121 GLU HG3 H 2.40 0.01 2 1156 121 121 GLU CA C 59.9 0.2 1 1157 121 121 GLU CB C 28.9 0.2 1 1158 121 121 GLU CG C 37.0 0.2 1 1159 121 121 GLU N N 119.4 0.2 1 1160 122 122 TYR H H 8.01 0.01 1 1161 122 122 TYR HA H 3.94 0.01 1 1162 122 122 TYR HB3 H 3.16 0.01 2 1163 122 122 TYR HD1 H 6.62 0.01 1 1164 122 122 TYR HD2 H 6.62 0.01 1 1165 122 122 TYR HE1 H 6.73 0.01 1 1166 122 122 TYR HE2 H 6.73 0.01 1 1167 122 122 TYR CA C 60.9 0.2 1 1168 122 122 TYR CB C 37.7 0.2 1 1169 122 122 TYR CD1 C 133.3 0.2 1 1170 122 122 TYR CE1 C 117.8 0.2 1 1171 122 122 TYR N N 121.3 0.2 1 1172 123 123 ARG H H 7.95 0.01 1 1173 123 123 ARG HA H 3.82 0.01 1 1174 123 123 ARG HB2 H 1.92 0.01 2 1175 123 123 ARG HB3 H 1.96 0.01 2 1176 123 123 ARG HG2 H 1.85 0.01 2 1177 123 123 ARG HG3 H 1.68 0.01 2 1178 123 123 ARG HD2 H 3.25 0.01 2 1179 123 123 ARG HD3 H 3.27 0.01 2 1180 123 123 ARG CA C 59.2 0.2 1 1181 123 123 ARG CB C 29.9 0.2 1 1182 123 123 ARG CG C 28.0 0.2 1 1183 123 123 ARG CD C 43.3 0.2 1 1184 123 123 ARG N N 119.4 0.2 1 1185 124 124 GLN H H 8.23 0.01 1 1186 124 124 GLN HA H 4.09 0.01 1 1187 124 124 GLN HB3 H 2.11 0.01 2 1188 124 124 GLN HG2 H 2.41 0.01 2 1189 124 124 GLN HG3 H 2.48 0.01 2 1190 124 124 GLN HE21 H 7.67 0.01 2 1191 124 124 GLN HE22 H 6.83 0.01 2 1192 124 124 GLN CA C 57.9 0.2 1 1193 124 124 GLN CB C 28.3 0.2 1 1194 124 124 GLN CG C 33.6 0.2 1 1195 124 124 GLN N N 119.2 0.2 1 1196 124 124 GLN NE2 N 112.1 0.2 1 1197 125 125 HIS H H 7.93 0.01 1 1198 125 125 HIS HA H 4.45 0.01 1 1199 125 125 HIS HB2 H 3.12 0.01 2 1200 125 125 HIS HB3 H 3.23 0.01 2 1201 125 125 HIS HD2 H 7.03 0.01 1 1202 125 125 HIS HE1 H 8.52 0.01 1 1203 125 125 HIS CA C 57.9 0.2 1 1204 125 125 HIS CB C 28.5 0.2 1 1205 125 125 HIS CD2 C 119.8 0.2 1 1206 125 125 HIS CE1 C 137.2 0.2 1 1207 125 125 HIS N N 119.3 0.2 1 1208 126 126 GLN H H 8.15 0.01 1 1209 126 126 GLN HA H 3.90 0.01 1 1210 126 126 GLN HB2 H 1.92 0.01 2 1211 126 126 GLN HB3 H 1.85 0.01 2 1212 126 126 GLN HG2 H 2.09 0.01 2 1213 126 126 GLN HG3 H 1.97 0.01 2 1214 126 126 GLN HE21 H 7.26 0.01 2 1215 126 126 GLN HE22 H 6.84 0.01 2 1216 126 126 GLN CA C 57.3 0.2 1 1217 126 126 GLN CB C 29.2 0.2 1 1218 126 126 GLN CG C 33.8 0.2 1 1219 126 126 GLN N N 119.0 0.2 1 1220 127 127 ALA H H 7.81 0.01 1 1221 127 127 ALA HA H 4.23 0.01 1 1222 127 127 ALA HB H 1.47 0.01 1 1223 127 127 ALA CA C 53.5 0.2 1 1224 127 127 ALA CB C 18.6 0.2 1 1225 127 127 ALA N N 122.1 0.2 1 1226 128 128 GLU H H 7.81 0.01 1 1227 128 128 GLU HA H 4.21 0.01 1 1228 128 128 GLU HB2 H 2.10 0.01 2 1229 128 128 GLU HB3 H 2.03 0.01 2 1230 128 128 GLU HG2 H 2.42 0.01 2 1231 128 128 GLU HG3 H 2.32 0.01 2 1232 128 128 GLU CA C 57.0 0.2 1 1233 128 128 GLU CB C 30.1 0.2 1 1234 128 128 GLU CG C 36.3 0.2 1 1235 128 128 GLU N N 117.9 0.2 1 1236 129 129 LYS H H 7.75 0.01 1 1237 129 129 LYS HA H 4.24 0.01 1 1238 129 129 LYS HB3 H 1.82 0.01 2 1239 129 129 LYS HG3 H 1.45 0.01 2 1240 129 129 LYS HD3 H 1.67 0.01 2 1241 129 129 LYS HE3 H 3.00 0.01 2 1242 129 129 LYS CA C 56.9 0.2 1 1243 129 129 LYS CB C 32.9 0.2 1 1244 129 129 LYS CG C 24.6 0.2 1 1245 129 129 LYS CD C 29.2 0.2 1 1246 129 129 LYS CE C 42.1 0.2 1 1247 129 129 LYS N N 120.1 0.2 1 1248 130 130 ASP H H 8.16 0.01 1 1249 130 130 ASP HA H 4.66 0.01 1 1250 130 130 ASP HB2 H 2.81 0.01 2 1251 130 130 ASP HB3 H 2.65 0.01 2 1252 130 130 ASP CA C 54.6 0.2 1 1253 130 130 ASP CB C 41.0 0.2 1 1254 130 130 ASP N N 120.6 0.2 1 1255 131 131 LYS H H 7.67 0.01 1 1256 131 131 LYS HA H 4.17 0.01 1 1257 131 131 LYS HB2 H 1.77 0.01 2 1258 131 131 LYS HB3 H 1.88 0.01 2 1259 131 131 LYS HG3 H 1.44 0.01 2 1260 131 131 LYS HD3 H 1.72 0.01 2 1261 131 131 LYS HE3 H 3.04 0.01 2 1262 131 131 LYS CA C 57.7 0.2 1 1263 131 131 LYS CB C 33.7 0.2 1 1264 131 131 LYS CG C 24.7 0.2 1 1265 131 131 LYS CD C 29.2 0.2 1 1266 131 131 LYS N N 125.8 0.2 1 stop_ save_