data_5465 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of human Saposin C ; _BMRB_accession_number 5465 _BMRB_flat_file_name bmr5465.str _Entry_type original _Submission_date 2002-07-16 _Accession_date 2002-07-16 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'de Alba' E. . . 2 Weiler S. . . 3 Tjandra N. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 498 "13C chemical shifts" 380 "15N chemical shifts" 82 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-03-15 original BMRB . stop_ _Original_release_date 2002-07-16 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of human saposin C: pH-dependent interaction with phospholipid vesicles. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 14674747 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'de Alba' E. . . 2 Weiler S. . . 3 Tjandra N. . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 42 _Journal_issue 50 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 14729 _Page_last 14740 _Year 2003 _Details . loop_ _Keyword alpha-helices 'disulfide bridges' stop_ save_ ################################## # Molecular system description # ################################## save_system_SAPOSIN_C _Saveframe_category molecular_system _Mol_system_name 'SAPOSIN C' _Abbreviation_common 'SAPOSIN C' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SAPOSIN C' $SAPOSIN_C stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SAPOSIN_C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'SAPOSIN C' _Abbreviation_common 'SAPOSIN C' _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 84 _Mol_residue_sequence ; SDVYCEVCEFLVKEVTKLID NNKTEKEILDAFDKMCSKLP KSLSEECQEVVDTYGSSILS ILLEEVSPELVCSMLHLCSG LVPR ; loop_ _Residue_seq_code _Residue_label 1 SER 2 ASP 3 VAL 4 TYR 5 CYS 6 GLU 7 VAL 8 CYS 9 GLU 10 PHE 11 LEU 12 VAL 13 LYS 14 GLU 15 VAL 16 THR 17 LYS 18 LEU 19 ILE 20 ASP 21 ASN 22 ASN 23 LYS 24 THR 25 GLU 26 LYS 27 GLU 28 ILE 29 LEU 30 ASP 31 ALA 32 PHE 33 ASP 34 LYS 35 MET 36 CYS 37 SER 38 LYS 39 LEU 40 PRO 41 LYS 42 SER 43 LEU 44 SER 45 GLU 46 GLU 47 CYS 48 GLN 49 GLU 50 VAL 51 VAL 52 ASP 53 THR 54 TYR 55 GLY 56 SER 57 SER 58 ILE 59 LEU 60 SER 61 ILE 62 LEU 63 LEU 64 GLU 65 GLU 66 VAL 67 SER 68 PRO 69 GLU 70 LEU 71 VAL 72 CYS 73 SER 74 MET 75 LEU 76 HIS 77 LEU 78 CYS 79 SER 80 GLY 81 LEU 82 VAL 83 PRO 84 ARG stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 5951 'saposin C' 95.24 87 100.00 100.00 3.23e-37 BMRB 6158 'saposin C' 100.00 84 100.00 100.00 1.81e-39 PDB 1M12 'Nmr Solution Structure Of Human Saposin C' 98.81 84 100.00 100.00 1.18e-38 PDB 1SN6 'Nmr Solution Structure Of Human Saposin C In Sds Micelles' 98.81 84 100.00 100.00 1.18e-38 PDB 2GTG 'Crystal Structure Of Human Saposin C' 95.24 83 100.00 100.00 5.46e-37 PDB 2QYP 'Orthorhombic Crystal Structure Of Human Saposin C Dimer In Open Conformation' 95.24 91 100.00 100.00 2.47e-37 PDB 2Z9A 'Crystal Structure Of Human Saposin C Dimer In Open Conformation' 94.05 88 100.00 100.00 2.07e-36 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SAPOSIN_C 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 $SAPOSIN_C '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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $SAPOSIN_C 1 mM . . [U-15N] NaCl . mM 10 20 . H20 90 % . . . D20 10 % . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $SAPOSIN_C 1 mM . . '[U-13C; U-15N]' NaCl . mM 10 20 . H20 90 % . . . D20 10 % . . . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $SAPOSIN_C 1 mM . . '[U-13C; U-15N]' NaCl . mM 10 20 . D20 100 % . . . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 2.5 loop_ _Task collection stop_ _Details Bruker save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.1 loop_ _Task processing stop_ _Details Delagio save_ save_PIPP _Saveframe_category software _Name PIPP _Version 4.2.8 loop_ _Task 'data analysis' stop_ _Details Garrett save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.840 loop_ _Task refinement stop_ _Details Brunger save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_4D_13C/15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C/15N-separated NOESY' _Sample_label . save_ save_4D_13C-separated_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C-separated NOESY' _Sample_label . save_ save_3D_13C-separated_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated TOCSY' _Sample_label . save_ save_CBCACONH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label . save_ save_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_experiments_for_residual_dipolar_coupling_measurements_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'experiments for residual dipolar coupling measurements' _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 15 5 mM pH 6.8 . n/a pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio 'sodium acetate' C 13 . ppm . . . . . . 1.0 TSP H 1 . ppm . . . . . . 1.0 urea N 15 . ppm . . . . . . 1.0 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 15N-separated NOESY' '4D 13C/15N-separated NOESY' '4D 13C-separated NOESY' '3D 13C-separated TOCSY' CBCACONH HNCACB 'experiments for residual dipolar coupling measurements' stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'SAPOSIN C' _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 SER CA C 58.2900 0.15 1 2 . 1 SER CB C 64.0700 0.15 1 3 . 1 SER HA H 4.4420 0.05 1 4 . 1 SER HB2 H 3.8480 0.05 1 5 . 1 SER HB3 H 3.8480 0.05 1 6 . 1 SER C C 174.8586 0.15 1 7 . 2 ASP CA C 54.4000 0.15 1 8 . 2 ASP CB C 41.2700 0.15 1 9 . 2 ASP HA H 4.7950 0.05 1 10 . 2 ASP HB2 H 2.8630 0.05 1 11 . 2 ASP HB3 H 2.7110 0.05 1 12 . 2 ASP H H 8.6330 0.05 1 13 . 2 ASP N N 122.8630 0.04 1 14 . 2 ASP C C 176.9083 0.15 1 15 . 3 VAL CA C 65.0700 0.15 1 16 . 3 VAL CB C 32.0500 0.15 1 17 . 3 VAL CG1 C 21.2100 0.15 1 18 . 3 VAL CG2 C 20.9200 0.15 1 19 . 3 VAL HA H 3.9600 0.05 1 20 . 3 VAL HB H 1.9750 0.05 1 21 . 3 VAL HG1 H 0.8000 0.05 1 22 . 3 VAL HG2 H 0.7000 0.05 1 23 . 3 VAL H H 8.1800 0.05 1 24 . 3 VAL N N 120.2080 0.04 1 25 . 3 VAL C C 176.7032 0.15 1 26 . 4 TYR CA C 61.3800 0.15 1 27 . 4 TYR CB C 37.0500 0.15 1 28 . 4 TYR CD1 C 131.8900 0.15 1 29 . 4 TYR CD2 C 131.8900 0.15 1 30 . 4 TYR CE1 C 118.4000 0.15 1 31 . 4 TYR CE2 C 118.4000 0.15 1 32 . 4 TYR HA H 4.1350 0.05 1 33 . 4 TYR HB2 H 3.2150 0.05 1 34 . 4 TYR HB3 H 2.9370 0.05 1 35 . 4 TYR HD1 H 7.0900 0.05 1 36 . 4 TYR HD2 H 7.0900 0.05 1 37 . 4 TYR HE1 H 6.9300 0.05 1 38 . 4 TYR HE2 H 6.9300 0.05 1 39 . 4 TYR H H 8.0060 0.05 1 40 . 4 TYR N N 118.5810 0.04 1 41 . 4 TYR C C 177.5865 0.15 1 42 . 5 CYS CA C 58.3200 0.15 1 43 . 5 CYS CB C 37.8800 0.15 1 44 . 5 CYS HA H 4.2780 0.05 1 45 . 5 CYS HB2 H 3.8940 0.05 1 46 . 5 CYS HB3 H 2.9840 0.05 1 47 . 5 CYS H H 7.8520 0.05 1 48 . 5 CYS N N 117.8300 0.04 1 49 . 5 CYS C C 175.8801 0.15 1 50 . 6 GLU CA C 59.8700 0.15 1 51 . 6 GLU CB C 29.3800 0.15 1 52 . 6 GLU CG C 36.2250 0.15 1 53 . 6 GLU HA H 4.0260 0.05 1 54 . 6 GLU HB2 H 2.0680 0.05 1 55 . 6 GLU HB3 H 2.0680 0.05 1 56 . 6 GLU HG2 H 2.3050 0.05 1 57 . 6 GLU HG3 H 2.1660 0.05 1 58 . 6 GLU H H 8.1520 0.05 1 59 . 6 GLU N N 119.0660 0.04 1 60 . 6 GLU C C 180.7923 0.15 1 61 . 7 VAL CA C 66.4100 0.15 1 62 . 7 VAL CB C 31.5400 0.15 1 63 . 7 VAL CG1 C 22.7510 0.15 1 64 . 7 VAL CG2 C 22.7510 0.15 1 65 . 7 VAL HA H 3.8180 0.05 1 66 . 7 VAL HB H 2.1140 0.05 1 67 . 7 VAL HG1 H 1.0120 0.05 1 68 . 7 VAL HG2 H 1.0120 0.05 1 69 . 7 VAL H H 8.5750 0.05 1 70 . 7 VAL N N 116.4360 0.04 1 71 . 7 VAL C C 176.8347 0.15 1 72 . 8 CYS CA C 62.5000 0.15 1 73 . 8 CYS CB C 42.3500 0.15 1 74 . 8 CYS HA H 3.9100 0.05 1 75 . 8 CYS HB2 H 3.4970 0.05 1 76 . 8 CYS HB3 H 3.1210 0.05 1 77 . 8 CYS H H 8.3620 0.05 1 78 . 8 CYS N N 120.6690 0.04 1 79 . 8 CYS C C 175.3040 0.15 1 80 . 9 GLU CA C 59.7200 0.15 1 81 . 9 GLU CB C 29.3900 0.15 1 82 . 9 GLU CG C 36.4480 0.15 1 83 . 9 GLU HA H 4.0680 0.05 1 84 . 9 GLU HB2 H 2.0340 0.05 1 85 . 9 GLU HB3 H 2.0340 0.05 1 86 . 9 GLU HG2 H 2.5020 0.05 1 87 . 9 GLU HG3 H 2.3480 0.05 1 88 . 9 GLU H H 8.7980 0.05 1 89 . 9 GLU N N 119.1400 0.04 1 90 . 9 GLU C C 179.9424 0.15 1 91 . 10 PHE CA C 60.9800 0.15 1 92 . 10 PHE CB C 38.7900 0.15 1 93 . 10 PHE CD1 C 132.2100 0.15 1 94 . 10 PHE CD2 C 132.2100 0.15 1 95 . 10 PHE CE1 C 131.1500 0.15 1 96 . 10 PHE CE2 C 131.1500 0.15 1 97 . 10 PHE CZ C 130.1900 0.15 1 98 . 10 PHE HA H 4.3630 0.05 1 99 . 10 PHE HB2 H 3.4000 0.05 1 100 . 10 PHE HB3 H 3.4000 0.05 1 101 . 10 PHE HD1 H 7.2500 0.05 1 102 . 10 PHE HD2 H 7.2500 0.05 1 103 . 10 PHE HE1 H 7.1300 0.05 1 104 . 10 PHE HE2 H 7.1300 0.05 1 105 . 10 PHE HZ H 7.2750 0.05 1 106 . 10 PHE H H 7.8170 0.05 1 107 . 10 PHE N N 120.5600 0.04 1 108 . 10 PHE C C 176.6680 0.15 1 109 . 11 LEU CA C 57.8200 0.15 1 110 . 11 LEU CB C 42.6100 0.15 1 111 . 11 LEU CG C 27.1700 0.15 1 112 . 11 LEU CD1 C 27.0100 0.15 1 113 . 11 LEU CD2 C 23.2800 0.15 1 114 . 11 LEU HA H 3.7290 0.05 1 115 . 11 LEU HB2 H 2.1500 0.05 1 116 . 11 LEU HB3 H 1.2790 0.05 1 117 . 11 LEU HG H 2.1700 0.05 1 118 . 11 LEU HD1 H 0.8100 0.05 1 119 . 11 LEU HD2 H 0.9000 0.05 1 120 . 11 LEU H H 8.4980 0.05 1 121 . 11 LEU N N 120.4900 0.04 1 122 . 11 LEU C C 179.1162 0.15 1 123 . 12 VAL CA C 67.5500 0.15 1 124 . 12 VAL CB C 31.9400 0.15 1 125 . 12 VAL CG1 C 24.8200 0.15 1 126 . 12 VAL CG2 C 22.1090 0.15 1 127 . 12 VAL HA H 3.3530 0.05 1 128 . 12 VAL HB H 2.1890 0.05 1 129 . 12 VAL HG1 H 1.1870 0.05 1 130 . 12 VAL HG2 H 1.0190 0.05 1 131 . 12 VAL H H 8.7970 0.05 1 132 . 12 VAL N N 118.3800 0.04 1 133 . 12 VAL C C 178.8788 0.15 1 134 . 13 LYS CA C 59.7900 0.15 1 135 . 13 LYS CB C 32.0500 0.15 1 136 . 13 LYS CG C 25.4860 0.15 1 137 . 13 LYS CD C 28.7500 0.15 1 138 . 13 LYS CE C 42.0000 0.15 1 139 . 13 LYS HA H 3.9800 0.05 1 140 . 13 LYS HB2 H 1.9800 0.05 1 141 . 13 LYS HB3 H 1.8800 0.05 1 142 . 13 LYS HG2 H 1.6100 0.05 1 143 . 13 LYS HG3 H 1.4200 0.05 1 144 . 13 LYS HD2 H 1.7000 0.05 1 145 . 13 LYS HD3 H 1.7000 0.05 1 146 . 13 LYS HE2 H 2.9800 0.05 1 147 . 13 LYS HE3 H 2.9800 0.05 1 148 . 13 LYS H H 7.6520 0.05 1 149 . 13 LYS N N 120.0500 0.04 1 150 . 13 LYS C C 179.5324 0.15 1 151 . 14 GLU CA C 58.8600 0.15 1 152 . 14 GLU CB C 29.9300 0.15 1 153 . 14 GLU CG C 36.3750 0.15 1 154 . 14 GLU HA H 3.7700 0.05 1 155 . 14 GLU HB2 H 1.9510 0.05 1 156 . 14 GLU HB3 H 1.9510 0.05 1 157 . 14 GLU HG2 H 1.6470 0.05 1 158 . 14 GLU HG3 H 1.6470 0.05 1 159 . 14 GLU H H 8.0180 0.05 1 160 . 14 GLU N N 118.6700 0.04 1 161 . 14 GLU C C 179.8473 0.15 1 162 . 15 VAL CA C 67.3000 0.15 1 163 . 15 VAL CB C 31.0200 0.15 1 164 . 15 VAL CG1 C 24.1400 0.15 1 165 . 15 VAL CG2 C 24.6600 0.15 1 166 . 15 VAL HA H 3.4160 0.05 1 167 . 15 VAL HB H 2.0000 0.05 1 168 . 15 VAL HG1 H 0.9230 0.05 1 169 . 15 VAL HG2 H 0.9230 0.05 1 170 . 15 VAL H H 8.8840 0.05 1 171 . 15 VAL N N 120.0700 0.04 1 172 . 15 VAL C C 178.0804 0.15 1 173 . 16 THR CA C 67.36 0.15 1 174 . 16 THR CB C 68.61 0.15 1 175 . 16 THR CG2 C 21.9200 0.15 1 176 . 16 THR HA H 4.2560 0.05 1 177 . 16 THR HB H 3.8110 0.05 1 178 . 16 THR HG2 H 1.2900 0.05 1 179 . 16 THR H H 8.4850 0.05 1 180 . 16 THR N N 114.7000 0.04 1 181 . 16 THR C C 176.0020 0.15 1 182 . 17 LYS CA C 59.5500 0.15 1 183 . 17 LYS CB C 32.2400 0.15 1 184 . 17 LYS CG C 25.0630 0.15 1 185 . 17 LYS CD C 29.5020 0.15 1 186 . 17 LYS CE C 41.9210 0.15 1 187 . 17 LYS HA H 4.0590 0.05 1 188 . 17 LYS HB2 H 1.8380 0.05 1 189 . 17 LYS HB3 H 1.8380 0.05 1 190 . 17 LYS HG2 H 1.5900 0.05 1 191 . 17 LYS HG3 H 1.3920 0.05 1 192 . 17 LYS HD2 H 1.6080 0.05 1 193 . 17 LYS HD3 H 1.6080 0.05 1 194 . 17 LYS HE2 H 2.8450 0.05 1 195 . 17 LYS HE3 H 2.8450 0.05 1 196 . 17 LYS H H 7.3010 0.05 1 197 . 17 LYS N N 119.4300 0.04 1 198 . 17 LYS C C 179.0115 0.15 1 199 . 18 LEU CA C 57.9500 0.15 1 200 . 18 LEU CB C 41.2600 0.15 1 201 . 18 LEU CG C 26.8300 0.15 1 202 . 18 LEU CD1 C 22.3300 0.15 1 203 . 18 LEU CD2 C 27.2800 0.15 1 204 . 18 LEU HA H 4.0010 0.05 1 205 . 18 LEU HB2 H 1.9820 0.05 1 206 . 18 LEU HB3 H 1.1170 0.05 1 207 . 18 LEU HG H 1.8600 0.05 1 208 . 18 LEU HD1 H 0.7350 0.05 1 209 . 18 LEU HD2 H 0.7350 0.05 1 210 . 18 LEU H H 7.2610 0.05 1 211 . 18 LEU N N 118.1800 0.04 1 212 . 18 LEU C C 179.4366 0.15 1 213 . 19 ILE CA C 65.9600 0.15 1 214 . 19 ILE CB C 38.1200 0.15 1 215 . 19 ILE CG1 C 29.4000 0.15 1 216 . 19 ILE CG2 C 16.7400 0.15 1 217 . 19 ILE CD1 C 15.2300 0.15 1 218 . 19 ILE HA H 3.6340 0.05 1 219 . 19 ILE HB H 1.8930 0.05 1 220 . 19 ILE HG12 H 1.7300 0.05 1 221 . 19 ILE HG13 H 0.7940 0.05 1 222 . 19 ILE HG2 H 0.9200 0.05 1 223 . 19 ILE HD1 H 0.7500 0.05 1 224 . 19 ILE H H 8.3740 0.05 1 225 . 19 ILE N N 122.2200 0.04 1 226 . 19 ILE C C 181.0975 0.15 1 227 . 20 ASP CA C 56.7500 0.15 1 228 . 20 ASP CB C 40.3400 0.15 1 229 . 20 ASP HA H 4.4410 0.05 1 230 . 20 ASP HB2 H 2.7800 0.05 1 231 . 20 ASP HB3 H 2.6600 0.05 1 232 . 20 ASP H H 8.5940 0.05 1 233 . 20 ASP N N 121.7500 0.04 1 234 . 20 ASP C C 176.8032 0.15 1 235 . 21 ASN CA C 52.9200 0.15 1 236 . 21 ASN CB C 39.2300 0.15 1 237 . 21 ASN HA H 4.8370 0.05 1 238 . 21 ASN HB2 H 2.9570 0.05 1 239 . 21 ASN HB3 H 2.6520 0.05 1 240 . 21 ASN ND2 N 111.4100 0.04 1 241 . 21 ASN HD21 H 7.5900 0.05 1 242 . 21 ASN HD22 H 6.9400 0.05 1 243 . 21 ASN H H 7.4020 0.05 1 244 . 21 ASN N N 116.0100 0.04 1 245 . 21 ASN C C 173.8732 0.15 1 246 . 22 ASN CA C 54.5800 0.15 1 247 . 22 ASN CB C 36.9100 0.15 1 248 . 22 ASN HA H 4.4650 0.05 1 249 . 22 ASN HB2 H 3.0600 0.05 1 250 . 22 ASN HB3 H 2.8380 0.05 1 251 . 22 ASN ND2 N 112.2600 0.04 1 252 . 22 ASN HD21 H 7.5900 0.05 1 253 . 22 ASN HD22 H 6.8900 0.05 1 254 . 22 ASN H H 8.2210 0.05 1 255 . 22 ASN N N 112.9800 0.04 1 256 . 22 ASN C C 175.0156 0.15 1 257 . 23 LYS CA C 54.7000 0.15 1 258 . 23 LYS CB C 31.5800 0.15 1 259 . 23 LYS CG C 24.9960 0.15 1 260 . 23 LYS CD C 27.8850 0.15 1 261 . 23 LYS CE C 42.6250 0.15 1 262 . 23 LYS HA H 4.5100 0.05 1 263 . 23 LYS HB2 H 1.6710 0.05 1 264 . 23 LYS HB3 H 1.4750 0.05 1 265 . 23 LYS HG2 H 1.4300 0.05 1 266 . 23 LYS HG3 H 1.4300 0.05 1 267 . 23 LYS HD2 H 1.6100 0.05 1 268 . 23 LYS HD3 H 1.4800 0.05 1 269 . 23 LYS HE2 H 2.9000 0.05 1 270 . 23 LYS HE3 H 2.8500 0.05 1 271 . 23 LYS H H 7.6200 0.05 1 272 . 23 LYS N N 116.7100 0.04 1 273 . 23 LYS C C 176.6352 0.15 1 274 . 24 THR CA C 60.6100 0.15 1 275 . 24 THR CB C 71.5100 0.15 1 276 . 24 THR CG2 C 21.9150 0.15 1 277 . 24 THR HA H 4.3200 0.05 1 278 . 24 THR HB H 4.6740 0.05 1 279 . 24 THR HG2 H 1.3440 0.05 1 280 . 24 THR H H 8.9350 0.05 1 281 . 24 THR N N 111.8800 0.04 1 282 . 24 THR C C 174.9594 0.15 1 283 . 25 GLU CA C 60.6700 0.15 1 284 . 25 GLU CB C 29.8500 0.15 1 285 . 25 GLU CG C 36.4320 0.15 1 286 . 25 GLU HA H 3.7470 0.05 1 287 . 25 GLU HB2 H 2.0520 0.05 1 288 . 25 GLU HB3 H 2.0520 0.05 1 289 . 25 GLU HG2 H 2.2200 0.05 1 290 . 25 GLU HG3 H 2.1200 0.05 1 291 . 25 GLU H H 8.8190 0.05 1 292 . 25 GLU N N 119.7200 0.04 1 293 . 25 GLU C C 177.4261 0.15 1 294 . 26 LYS CA C 59.2500 0.15 1 295 . 26 LYS CB C 32.4500 0.15 1 296 . 26 LYS CG C 24.8980 0.15 1 297 . 26 LYS CD C 28.4610 0.15 1 298 . 26 LYS CE C 42.5000 0.15 1 299 . 26 LYS HA H 3.9100 0.05 1 300 . 26 LYS HB2 H 1.8400 0.05 1 301 . 26 LYS HB3 H 1.7100 0.05 1 302 . 26 LYS HG2 H 1.4300 0.05 1 303 . 26 LYS HG3 H 1.4300 0.05 1 304 . 26 LYS HD2 H 1.6000 0.05 1 305 . 26 LYS HD3 H 1.6000 0.05 1 306 . 26 LYS HE2 H 2.9800 0.05 1 307 . 26 LYS HE3 H 2.9800 0.05 1 308 . 26 LYS H H 8.1250 0.05 1 309 . 26 LYS N N 116.2300 0.04 1 310 . 26 LYS C C 178.4772 0.15 1 311 . 27 GLU CA C 59.0200 0.15 1 312 . 27 GLU CB C 30.4100 0.15 1 313 . 27 GLU CG C 38.0310 0.15 1 314 . 27 GLU HA H 3.9940 0.05 1 315 . 27 GLU HB2 H 2.3870 0.05 1 316 . 27 GLU HB3 H 1.8500 0.05 1 317 . 27 GLU HG2 H 2.3600 0.05 1 318 . 27 GLU HG3 H 2.2300 0.05 1 319 . 27 GLU H H 7.4830 0.05 1 320 . 27 GLU N N 117.3300 0.04 1 321 . 27 GLU C C 180.0317 0.15 1 322 . 28 ILE CA C 66.0100 0.15 1 323 . 28 ILE CB C 37.0100 0.15 1 324 . 28 ILE CG1 C 29.7500 0.15 1 325 . 28 ILE CG2 C 18.6770 0.15 1 326 . 28 ILE CD1 C 14.1126 0.15 1 327 . 28 ILE HA H 3.3590 0.05 1 328 . 28 ILE HB H 1.7440 0.05 1 329 . 28 ILE HG12 H 1.7430 0.05 1 330 . 28 ILE HG13 H 0.6080 0.05 1 331 . 28 ILE HG2 H 0.5700 0.05 1 332 . 28 ILE HD1 H 0.5720 0.05 1 333 . 28 ILE H H 8.3400 0.05 1 334 . 28 ILE N N 121.9200 0.04 1 335 . 28 ILE C C 176.7551 0.15 1 336 . 29 LEU CA C 58.0700 0.15 1 337 . 29 LEU CB C 41.2000 0.15 1 338 . 29 LEU CG C 26.9800 0.15 1 339 . 29 LEU CD1 C 22.9400 0.15 1 340 . 29 LEU CD2 C 25.4700 0.15 1 341 . 29 LEU HA H 3.8330 0.05 1 342 . 29 LEU HB2 H 1.8390 0.05 1 343 . 29 LEU HB3 H 1.4890 0.05 1 344 . 29 LEU HG H 1.7400 0.05 1 345 . 29 LEU HD1 H 0.8800 0.05 1 346 . 29 LEU HD2 H 0.8800 0.05 1 347 . 29 LEU H H 8.3220 0.05 1 348 . 29 LEU N N 119.1200 0.04 1 349 . 29 LEU C C 181.1355 0.15 1 350 . 30 ASP CA C 56.6300 0.15 1 351 . 30 ASP CB C 40.6600 0.15 1 352 . 30 ASP HA H 4.4400 0.05 1 353 . 30 ASP HB2 H 2.6730 0.05 1 354 . 30 ASP HB3 H 2.6730 0.05 1 355 . 30 ASP H H 7.9830 0.05 1 356 . 30 ASP N N 117.9100 0.04 1 357 . 30 ASP C C 177.8028 0.15 1 358 . 31 ALA CA C 53.5800 0.15 1 359 . 31 ALA CB C 18.6800 0.15 1 360 . 31 ALA HA H 4.2620 0.05 1 361 . 31 ALA HB H 1.4410 0.05 1 362 . 31 ALA H H 7.7180 0.05 1 363 . 31 ALA N N 121.7700 0.04 1 364 . 31 ALA C C 180.4317 0.15 1 365 . 32 PHE CA C 60.1100 0.15 1 366 . 32 PHE CB C 38.4000 0.15 1 367 . 32 PHE CD1 C 131.3440 0.15 1 368 . 32 PHE CD2 C 131.3440 0.15 1 369 . 32 PHE CE1 C 131.0600 0.15 1 370 . 32 PHE CE2 C 131.0600 0.15 1 371 . 32 PHE CZ C 129.8570 0.15 1 372 . 32 PHE HA H 4.6090 0.05 1 373 . 32 PHE HB2 H 3.3370 0.05 1 374 . 32 PHE HB3 H 3.3370 0.05 1 375 . 32 PHE HD1 H 7.4500 0.05 1 376 . 32 PHE HD2 H 7.4500 0.05 1 377 . 32 PHE HE1 H 7.0140 0.05 1 378 . 32 PHE HE2 H 7.0140 0.05 1 379 . 32 PHE HZ H 7.0160 0.05 1 380 . 32 PHE H H 7.9230 0.05 1 381 . 32 PHE N N 119.5600 0.04 1 382 . 32 PHE C C 178.0746 0.15 1 383 . 33 ASP CA C 57.1000 0.15 1 384 . 33 ASP CB C 40.6600 0.15 1 385 . 33 ASP HA H 4.5460 0.05 1 386 . 33 ASP HB2 H 2.8800 0.05 1 387 . 33 ASP HB3 H 2.7900 0.05 1 388 . 33 ASP H H 8.0000 0.05 1 389 . 33 ASP N N 116.7600 0.04 1 390 . 33 ASP C C 177.4035 0.15 1 391 . 34 LYS CA C 55.8500 0.15 1 392 . 34 LYS CB C 33.4200 0.15 1 393 . 34 LYS CG C 24.9220 0.15 1 394 . 34 LYS CD C 28.8450 0.15 1 395 . 34 LYS CE C 42.0100 0.15 1 396 . 34 LYS HA H 4.6770 0.05 1 397 . 34 LYS HB2 H 2.0750 0.05 1 398 . 34 LYS HB3 H 1.7750 0.05 1 399 . 34 LYS HG2 H 1.4900 0.05 1 400 . 34 LYS HG3 H 1.4900 0.05 1 401 . 34 LYS HD2 H 1.6700 0.05 1 402 . 34 LYS HD3 H 1.6700 0.05 1 403 . 34 LYS HE2 H 3.0000 0.05 1 404 . 34 LYS HE3 H 3.0000 0.05 1 405 . 34 LYS H H 7.5680 0.05 1 406 . 34 LYS N N 115.5400 0.04 1 407 . 34 LYS C C 178.7461 0.15 1 408 . 35 MET CA C 60.1900 0.15 1 409 . 35 MET CB C 33.5800 0.15 1 410 . 35 MET CG C 33.0480 0.15 1 411 . 35 MET CE C 17.5000 0.15 1 412 . 35 MET HA H 4.1280 0.05 1 413 . 35 MET HB2 H 2.3690 0.05 1 414 . 35 MET HB3 H 1.9850 0.05 1 415 . 35 MET HG2 H 2.6000 0.05 1 416 . 35 MET HG3 H 2.7100 0.05 1 417 . 35 MET HE H 1.6600 0.05 1 418 . 35 MET H H 7.7230 0.05 1 419 . 35 MET N N 121.2800 0.04 1 420 . 35 MET C C 177.8878 0.15 1 421 . 36 CYS CA C 56.8400 0.15 1 422 . 36 CYS CB C 38.0000 0.15 1 423 . 36 CYS HA H 4.5390 0.05 1 424 . 36 CYS HB2 H 3.0230 0.05 1 425 . 36 CYS HB3 H 3.0230 0.05 1 426 . 36 CYS H H 8.7970 0.05 1 427 . 36 CYS N N 113.5700 0.04 1 428 . 36 CYS C C 176.9419 0.15 1 429 . 37 SER CA C 60.6300 0.15 1 430 . 37 SER CB C 63.1800 0.15 1 431 . 37 SER HA H 4.3530 0.05 1 432 . 37 SER HB2 H 4.0280 0.05 1 433 . 37 SER HB3 H 4.0280 0.05 1 434 . 37 SER H H 8.0160 0.05 1 435 . 37 SER N N 115.2300 0.04 1 436 . 37 SER C C 174.6357 0.15 1 437 . 38 LYS CA C 56.9800 0.15 1 438 . 38 LYS CB C 32.9200 0.15 1 439 . 38 LYS CG C 25.6970 0.15 1 440 . 38 LYS CD C 29.4950 0.15 1 441 . 38 LYS CE C 41.9460 0.15 1 442 . 38 LYS HA H 4.2820 0.05 1 443 . 38 LYS HB2 H 2.0830 0.05 1 444 . 38 LYS HB3 H 2.0830 0.05 1 445 . 38 LYS HG2 H 1.7100 0.05 1 446 . 38 LYS HG3 H 1.5200 0.05 1 447 . 38 LYS HD2 H 1.7840 0.05 1 448 . 38 LYS HD3 H 1.7840 0.05 1 449 . 38 LYS HE2 H 3.0270 0.05 1 450 . 38 LYS HE3 H 3.0270 0.05 1 451 . 38 LYS H H 7.5740 0.05 1 452 . 38 LYS N N 118.8900 0.04 1 453 . 38 LYS C C 176.8346 0.15 1 454 . 39 LEU CA C 52.5400 0.15 1 455 . 39 LEU CB C 41.8600 0.15 1 456 . 39 LEU CG C 27.1640 0.15 1 457 . 39 LEU CD1 C 21.9340 0.15 1 458 . 39 LEU CD2 C 26.6100 0.15 1 459 . 39 LEU HA H 4.3610 0.05 1 460 . 39 LEU HB2 H 1.5400 0.05 1 461 . 39 LEU HB3 H 1.1900 0.05 1 462 . 39 LEU HG H 0.8240 0.05 1 463 . 39 LEU HD1 H 0.1140 0.05 1 464 . 39 LEU HD2 H 0.6330 0.05 1 465 . 39 LEU H H 7.1960 0.05 1 466 . 39 LEU N N 119.9400 0.04 1 467 . 40 PRO CA C 62.7400 0.15 1 468 . 40 PRO CB C 32.2600 0.15 1 469 . 40 PRO CG C 27.6890 0.15 1 470 . 40 PRO CD C 50.4700 0.15 1 471 . 40 PRO HA H 4.3990 0.05 1 472 . 40 PRO HB2 H 2.3690 0.05 1 473 . 40 PRO HB3 H 1.8560 0.05 1 474 . 40 PRO HG2 H 1.9610 0.05 1 475 . 40 PRO HG3 H 1.9610 0.05 1 476 . 40 PRO HD2 H 3.6500 0.05 1 477 . 40 PRO HD3 H 3.3000 0.05 1 478 . 40 PRO C C 177.7148 0.15 1 479 . 41 LYS CA C 58.7700 0.15 1 480 . 41 LYS CB C 32.0000 0.15 1 481 . 41 LYS CG C 24.6600 0.15 1 482 . 41 LYS CD C 28.8060 0.15 1 483 . 41 LYS CE C 41.8140 0.15 1 484 . 41 LYS HA H 4.1270 0.05 1 485 . 41 LYS HB2 H 1.8800 0.05 1 486 . 41 LYS HB3 H 1.8800 0.05 1 487 . 41 LYS HG2 H 1.5410 0.05 1 488 . 41 LYS HG3 H 1.5410 0.05 1 489 . 41 LYS HD2 H 1.7220 0.05 1 490 . 41 LYS HD3 H 1.7220 0.05 1 491 . 41 LYS HE2 H 3.0080 0.05 1 492 . 41 LYS HE3 H 3.0080 0.05 1 493 . 41 LYS H H 8.6850 0.05 1 494 . 41 LYS N N 123.1500 0.04 1 495 . 41 LYS C C 178.5020 0.15 1 496 . 42 SER CA C 60.2800 0.15 1 497 . 42 SER CB C 62.3100 0.15 1 498 . 42 SER HA H 4.2360 0.05 1 499 . 42 SER HB2 H 3.9180 0.05 1 500 . 42 SER HB3 H 3.9180 0.05 1 501 . 42 SER H H 8.0910 0.05 1 502 . 42 SER N N 112.2400 0.04 1 503 . 42 SER C C 175.0113 0.15 1 504 . 43 LEU CA C 54.7400 0.15 1 505 . 43 LEU CB C 44.2600 0.15 1 506 . 43 LEU CG C 27.1300 0.15 1 507 . 43 LEU CD1 C 25.9300 0.15 1 508 . 43 LEU CD2 C 23.6800 0.15 1 509 . 43 LEU HA H 4.7890 0.05 1 510 . 43 LEU HB2 H 1.5460 0.05 1 511 . 43 LEU HB3 H 1.5460 0.05 1 512 . 43 LEU HG H 1.4300 0.05 1 513 . 43 LEU HD1 H 0.7810 0.05 1 514 . 43 LEU HD2 H 0.7660 0.05 1 515 . 43 LEU H H 7.6270 0.05 1 516 . 43 LEU N N 120.7000 0.04 1 517 . 43 LEU C C 177.2635 0.15 1 518 . 44 SER CA C 63.0590 0.15 1 519 . 44 SER CB C 63.2590 0.15 1 520 . 44 SER HA H 3.9250 0.05 1 521 . 44 SER HB2 H 3.9957 0.05 1 522 . 44 SER HB3 H 3.9957 0.05 1 523 . 44 SER H H 7.7660 0.05 1 524 . 44 SER N N 115.2000 0.04 1 525 . 44 SER C C 177.0976 0.15 1 526 . 45 GLU CA C 59.8500 0.15 1 527 . 45 GLU CB C 28.9500 0.15 1 528 . 45 GLU CG C 36.6900 0.15 1 529 . 45 GLU HA H 4.0900 0.05 1 530 . 45 GLU HB2 H 2.0210 0.05 1 531 . 45 GLU HB3 H 2.0210 0.05 1 532 . 45 GLU HG2 H 2.3800 0.05 1 533 . 45 GLU HG3 H 2.2900 0.05 1 534 . 45 GLU H H 8.7790 0.05 1 535 . 45 GLU N N 122.9200 0.04 1 536 . 45 GLU C C 179.4469 0.15 1 537 . 46 GLU CA C 60.7000 0.15 1 538 . 46 GLU CB C 28.5500 0.15 1 539 . 46 GLU CG C 37.1410 0.15 1 540 . 46 GLU HA H 4.1730 0.05 1 541 . 46 GLU HB2 H 1.9690 0.05 1 542 . 46 GLU HB3 H 1.4990 0.05 1 543 . 46 GLU HG2 H 2.2030 0.05 1 544 . 46 GLU HG3 H 2.2030 0.05 1 545 . 46 GLU H H 9.2280 0.05 1 546 . 46 GLU N N 121.5400 0.04 1 547 . 46 GLU C C 178.2474 0.15 1 548 . 47 CYS CA C 60.7100 0.15 1 549 . 47 CYS CB C 37.7900 0.15 1 550 . 47 CYS HA H 4.2030 0.05 1 551 . 47 CYS HB2 H 3.4000 0.05 1 552 . 47 CYS HB3 H 2.8040 0.05 1 553 . 47 CYS H H 8.5200 0.05 1 554 . 47 CYS N N 116.6400 0.04 1 555 . 47 CYS C C 175.2959 0.15 1 556 . 48 GLN CA C 58.2900 0.15 1 557 . 48 GLN CB C 28.3200 0.15 1 558 . 48 GLN CG C 33.6670 0.15 1 559 . 48 GLN HA H 3.8070 0.05 1 560 . 48 GLN HB2 H 2.1990 0.05 1 561 . 48 GLN HB3 H 2.1990 0.05 1 562 . 48 GLN HG2 H 2.5170 0.05 1 563 . 48 GLN HG3 H 2.4110 0.05 1 564 . 48 GLN H H 8.1280 0.05 1 565 . 48 GLN N N 120.4600 0.04 1 566 . 48 GLN C C 177.6216 0.15 1 567 . 49 GLU CA C 59.3800 0.15 1 568 . 49 GLU CB C 29.7000 0.15 1 569 . 49 GLU CG C 35.9030 0.15 1 570 . 49 GLU HA H 4.2030 0.05 1 571 . 49 GLU HB2 H 2.3890 0.05 1 572 . 49 GLU HB3 H 2.2460 0.05 1 573 . 49 GLU HG2 H 2.5090 0.05 1 574 . 49 GLU HG3 H 2.2980 0.05 1 575 . 49 GLU H H 7.9180 0.05 1 576 . 49 GLU N N 118.2800 0.04 1 577 . 49 GLU C C 179.7585 0.15 1 578 . 50 VAL CA C 67.0100 0.15 1 579 . 50 VAL CB C 31.2000 0.15 1 580 . 50 VAL CG1 C 23.9500 0.15 1 581 . 50 VAL CG2 C 22.4480 0.15 1 582 . 50 VAL HA H 3.8200 0.05 1 583 . 50 VAL HB H 2.2110 0.05 1 584 . 50 VAL HG1 H 1.1190 0.05 1 585 . 50 VAL HG2 H 0.7640 0.05 1 586 . 50 VAL H H 8.1440 0.05 1 587 . 50 VAL N N 119.9700 0.04 1 588 . 50 VAL C C 178.5168 0.15 1 589 . 51 VAL CA C 68.0200 0.15 1 590 . 51 VAL CB C 31.6200 0.15 1 591 . 51 VAL CG1 C 24.9020 0.15 1 592 . 51 VAL CG2 C 21.6040 0.15 1 593 . 51 VAL HA H 3.0050 0.05 1 594 . 51 VAL HB H 2.1240 0.05 1 595 . 51 VAL HG1 H 1.0120 0.05 1 596 . 51 VAL HG2 H 0.7500 0.05 1 597 . 51 VAL H H 8.8810 0.05 1 598 . 51 VAL N N 122.0600 0.04 1 599 . 51 VAL C C 178.8683 0.15 1 600 . 52 ASP CA C 57.5200 0.15 1 601 . 52 ASP CB C 40.4800 0.15 1 602 . 52 ASP HA H 4.3380 0.05 1 603 . 52 ASP HB2 H 2.8190 0.05 1 604 . 52 ASP HB3 H 2.6500 0.05 1 605 . 52 ASP H H 8.7220 0.05 1 606 . 52 ASP N N 119.9500 0.04 1 607 . 52 ASP C C 178.2570 0.15 1 608 . 53 THR CA C 65.3600 0.15 1 609 . 53 THR CB C 69.7000 0.15 1 610 . 53 THR CG2 C 21.1870 0.15 1 611 . 53 THR HA H 3.9960 0.05 1 612 . 53 THR HB H 3.7410 0.05 1 613 . 53 THR HG2 H 0.4400 0.05 1 614 . 53 THR H H 7.9900 0.05 1 615 . 53 THR N N 112.8700 0.04 1 616 . 53 THR C C 175.7413 0.15 1 617 . 54 TYR CA C 58.9600 0.15 1 618 . 54 TYR CB C 39.8100 0.15 1 619 . 54 TYR CD1 C 133.4680 0.15 1 620 . 54 TYR CD2 C 133.4680 0.15 1 621 . 54 TYR CE1 C 118.6810 0.15 1 622 . 54 TYR CE2 C 118.6810 0.15 1 623 . 54 TYR HA H 4.7530 0.05 1 624 . 54 TYR HB2 H 3.1780 0.05 1 625 . 54 TYR HB3 H 2.7610 0.05 1 626 . 54 TYR HD1 H 7.2090 0.05 1 627 . 54 TYR HD2 H 7.2090 0.05 1 628 . 54 TYR HE1 H 6.8860 0.05 1 629 . 54 TYR HE2 H 6.8860 0.05 1 630 . 54 TYR H H 8.9230 0.05 1 631 . 54 TYR N N 116.7200 0.04 1 632 . 54 TYR C C 176.4332 0.15 1 633 . 55 GLY CA C 48.9700 0.15 1 634 . 55 GLY HA2 H 3.5140 0.05 1 635 . 55 GLY HA3 H 3.2170 0.05 1 636 . 55 GLY H H 8.3200 0.05 1 637 . 55 GLY N N 112.1700 0.04 1 638 . 55 GLY C C 174.6329 0.15 1 639 . 56 SER CA C 62.1200 0.15 1 640 . 56 SER CB C 62.1200 0.15 1 641 . 56 SER HA H 4.1800 0.05 1 642 . 56 SER HB2 H 3.9800 0.05 1 643 . 56 SER HB3 H 3.9100 0.05 1 644 . 56 SER H H 8.7510 0.05 1 645 . 56 SER N N 114.4200 0.04 1 646 . 56 SER C C 177.0486 0.15 1 647 . 57 SER CA C 62.2520 0.15 1 648 . 57 SER CB C 63.1200 0.15 1 649 . 57 SER HA H 4.4750 0.05 1 650 . 57 SER HB2 H 4.1970 0.05 1 651 . 57 SER HB3 H 3.9830 0.05 1 652 . 57 SER H H 7.7750 0.05 1 653 . 57 SER N N 120.1600 0.04 1 654 . 57 SER C C 175.1368 0.15 1 655 . 58 ILE CA C 66.3900 0.15 1 656 . 58 ILE CB C 38.6600 0.15 1 657 . 58 ILE CG1 C 30.1170 0.15 1 658 . 58 ILE CG2 C 17.1960 0.15 1 659 . 58 ILE CD1 C 13.9920 0.15 1 660 . 58 ILE HA H 3.3810 0.05 1 661 . 58 ILE HB H 2.1220 0.05 1 662 . 58 ILE HG12 H 1.7370 0.05 1 663 . 58 ILE HG13 H 0.6590 0.05 1 664 . 58 ILE HG2 H 0.8700 0.05 1 665 . 58 ILE HD1 H 0.6770 0.05 1 666 . 58 ILE H H 8.5830 0.05 1 667 . 58 ILE N N 122.2600 0.04 1 668 . 58 ILE C C 176.7285 0.15 1 669 . 59 LEU CA C 58.4400 0.15 1 670 . 59 LEU CB C 42.3500 0.15 1 671 . 59 LEU CG C 26.7100 0.15 1 672 . 59 LEU CD1 C 26.4900 0.15 1 673 . 59 LEU CD2 C 24.1400 0.15 1 674 . 59 LEU HA H 4.0890 0.05 1 675 . 59 LEU HB2 H 2.1900 0.05 1 676 . 59 LEU HB3 H 1.5060 0.05 1 677 . 59 LEU HG H 1.7000 0.05 1 678 . 59 LEU HD1 H 0.9700 0.05 1 679 . 59 LEU HD2 H 0.9200 0.05 1 680 . 59 LEU H H 7.8770 0.05 1 681 . 59 LEU N N 116.3800 0.04 1 682 . 59 LEU C C 177.1132 0.15 1 683 . 60 SER CA C 62.8900 0.15 1 684 . 60 SER CB C 62.8900 0.15 1 685 . 60 SER HA H 4.0210 0.05 1 686 . 60 SER HB2 H 4.0300 0.05 1 687 . 60 SER HB3 H 4.0300 0.05 1 688 . 60 SER H H 8.2080 0.05 1 689 . 60 SER N N 112.3500 0.04 1 690 . 60 SER C C 177.1230 0.15 1 691 . 61 ILE CA C 65.4800 0.15 1 692 . 61 ILE CB C 38.2200 0.15 1 693 . 61 ILE CG1 C 29.3200 0.15 1 694 . 61 ILE CG2 C 19.8140 0.15 1 695 . 61 ILE CD1 C 14.1330 0.15 1 696 . 61 ILE HA H 3.7780 0.05 1 697 . 61 ILE HB H 1.7740 0.05 1 698 . 61 ILE HG12 H 1.9200 0.05 1 699 . 61 ILE HG13 H 0.9800 0.05 1 700 . 61 ILE HG2 H 0.8700 0.05 1 701 . 61 ILE HD1 H 0.8100 0.05 1 702 . 61 ILE H H 8.2530 0.05 1 703 . 61 ILE N N 120.9400 0.04 1 704 . 61 ILE C C 178.7803 0.15 1 705 . 62 LEU CA C 58.0000 0.15 1 706 . 62 LEU CB C 41.7800 0.15 1 707 . 62 LEU CG C 27.3100 0.15 1 708 . 62 LEU CD1 C 27.9000 0.15 1 709 . 62 LEU CD2 C 23.6900 0.15 1 710 . 62 LEU HA H 4.1160 0.05 1 711 . 62 LEU HB2 H 2.0190 0.05 1 712 . 62 LEU HB3 H 1.2820 0.05 1 713 . 62 LEU HG H 1.9230 0.05 1 714 . 62 LEU HD1 H 0.9000 0.05 1 715 . 62 LEU HD2 H 0.9000 0.05 1 716 . 62 LEU H H 7.8940 0.05 1 717 . 62 LEU N N 118.9300 0.04 1 718 . 62 LEU C C 176.6680 0.15 1 719 . 63 LEU CA C 57.1400 0.15 1 720 . 63 LEU CB C 41.1700 0.15 1 721 . 63 LEU CG C 26.8700 0.15 1 722 . 63 LEU CD1 C 25.9100 0.15 1 723 . 63 LEU CD2 C 22.0800 0.15 1 724 . 63 LEU HA H 4.2490 0.05 1 725 . 63 LEU HB2 H 1.9850 0.05 1 726 . 63 LEU HB3 H 1.5530 0.05 1 727 . 63 LEU HG H 1.8500 0.05 1 728 . 63 LEU HD1 H 0.8450 0.05 1 729 . 63 LEU HD2 H 0.8290 0.05 1 730 . 63 LEU H H 8.5320 0.05 1 731 . 63 LEU N N 120.7300 0.04 1 732 . 63 LEU C C 178.5899 0.15 1 733 . 64 GLU CA C 56.4680 0.15 1 734 . 64 GLU CB C 28.9490 0.15 1 735 . 64 GLU CG C 36.1270 0.15 1 736 . 64 GLU HA H 4.3510 0.05 1 737 . 64 GLU HB2 H 2.2840 0.05 1 738 . 64 GLU HB3 H 2.2840 0.05 1 739 . 64 GLU HG2 H 2.5570 0.05 1 740 . 64 GLU HG3 H 2.3650 0.05 1 741 . 64 GLU H H 7.5390 0.05 1 742 . 64 GLU N N 119.1400 0.04 1 743 . 64 GLU C C 175.7560 0.15 1 744 . 65 GLU CA C 57.6700 0.15 1 745 . 65 GLU CB C 26.0900 0.15 1 746 . 65 GLU CG C 36.5000 0.15 1 747 . 65 GLU HA H 3.9030 0.05 1 748 . 65 GLU HB2 H 2.2920 0.05 1 749 . 65 GLU HB3 H 2.2920 0.05 1 750 . 65 GLU HG2 H 2.2100 0.05 1 751 . 65 GLU HG3 H 2.2100 0.05 1 752 . 65 GLU H H 7.9730 0.05 1 753 . 65 GLU N N 111.4800 0.04 1 754 . 65 GLU C C 175.6975 0.15 1 755 . 66 VAL CA C 62.7300 0.15 1 756 . 66 VAL CB C 32.4400 0.15 1 757 . 66 VAL CG1 C 22.5700 0.15 1 758 . 66 VAL CG2 C 21.5850 0.15 1 759 . 66 VAL HA H 3.7560 0.05 1 760 . 66 VAL HB H 1.6450 0.05 1 761 . 66 VAL HG1 H 0.8920 0.05 1 762 . 66 VAL HG2 H 0.8920 0.05 1 763 . 66 VAL H H 6.8340 0.05 1 764 . 66 VAL N N 120.4900 0.04 1 765 . 66 VAL C C 175.5881 0.15 1 766 . 67 SER CA C 56.8900 0.15 1 767 . 67 SER CB C 63.5200 0.15 1 768 . 67 SER HA H 4.4930 0.05 1 769 . 67 SER HB2 H 3.8650 0.05 1 770 . 67 SER HB3 H 3.8650 0.05 1 771 . 67 SER H H 8.3480 0.05 1 772 . 67 SER N N 122.2200 0.04 1 773 . 68 PRO CA C 65.2600 0.15 1 774 . 68 PRO CB C 32.2800 0.15 1 775 . 68 PRO CG C 27.7100 0.15 1 776 . 68 PRO CD C 51.2350 0.15 1 777 . 68 PRO HA H 4.0310 0.05 1 778 . 68 PRO HB2 H 2.0800 0.05 1 779 . 68 PRO HB3 H 1.9420 0.05 1 780 . 68 PRO HG2 H 2.1300 0.05 1 781 . 68 PRO HG3 H 2.0300 0.05 1 782 . 68 PRO HD2 H 3.8420 0.05 1 783 . 68 PRO HD3 H 3.8420 0.05 1 784 . 68 PRO C C 177.8116 0.15 1 785 . 69 GLU CA C 58.0700 0.15 1 786 . 69 GLU CB C 28.6100 0.15 1 787 . 69 GLU CG C 35.9100 0.15 1 788 . 69 GLU HA H 4.2560 0.05 1 789 . 69 GLU HB2 H 2.0300 0.05 1 790 . 69 GLU HB3 H 2.0300 0.05 1 791 . 69 GLU HG2 H 2.2800 0.05 1 792 . 69 GLU HG3 H 2.1800 0.05 1 793 . 69 GLU H H 8.7910 0.05 1 794 . 69 GLU N N 114.2100 0.04 1 795 . 69 GLU C C 177.1497 0.15 1 796 . 70 LEU CA C 55.0200 0.15 1 797 . 70 LEU CB C 43.1400 0.15 1 798 . 70 LEU CG C 27.3400 0.15 1 799 . 70 LEU CD1 C 22.2800 0.15 1 800 . 70 LEU CD2 C 25.3300 0.15 1 801 . 70 LEU HA H 4.3830 0.05 1 802 . 70 LEU HB2 H 1.7610 0.05 1 803 . 70 LEU HB3 H 1.4840 0.05 1 804 . 70 LEU HG H 1.5210 0.05 1 805 . 70 LEU HD1 H 0.8250 0.05 1 806 . 70 LEU HD2 H 0.9400 0.05 1 807 . 70 LEU H H 8.0000 0.05 1 808 . 70 LEU N N 118.2400 0.04 1 809 . 70 LEU C C 178.1096 0.15 1 810 . 71 VAL CA C 67.8100 0.15 1 811 . 71 VAL CB C 31.9100 0.15 1 812 . 71 VAL CG1 C 23.4700 0.15 1 813 . 71 VAL CG2 C 22.1600 0.15 1 814 . 71 VAL HA H 3.3260 0.05 1 815 . 71 VAL HB H 2.0800 0.05 1 816 . 71 VAL HG1 H 1.0220 0.05 1 817 . 71 VAL HG2 H 0.7910 0.05 1 818 . 71 VAL H H 7.0680 0.05 1 819 . 71 VAL N N 118.3800 0.04 1 820 . 71 VAL C C 177.1581 0.15 1 821 . 72 CYS CA C 60.0800 0.15 1 822 . 72 CYS CB C 42.2100 0.15 1 823 . 72 CYS HA H 4.0240 0.05 1 824 . 72 CYS HB2 H 2.9680 0.05 1 825 . 72 CYS HB3 H 2.7640 0.05 1 826 . 72 CYS H H 9.2670 0.05 1 827 . 72 CYS N N 115.4200 0.04 1 828 . 72 CYS C C 177.6961 0.15 1 829 . 73 SER CA C 60.9400 0.15 1 830 . 73 SER CB C 62.3600 0.15 1 831 . 73 SER HA H 4.5760 0.05 1 832 . 73 SER HB2 H 3.7700 0.05 1 833 . 73 SER HB3 H 3.6900 0.05 1 834 . 73 SER H H 8.3990 0.05 1 835 . 73 SER N N 117.8100 0.04 1 836 . 73 SER C C 178.5929 0.15 1 837 . 74 MET CA C 59.5000 0.15 1 838 . 74 MET CB C 32.8300 0.15 1 839 . 74 MET CG C 32.0690 0.15 1 840 . 74 MET CE C 16.5700 0.15 1 841 . 74 MET HA H 3.9400 0.05 1 842 . 74 MET HB2 H 2.2400 0.05 1 843 . 74 MET HB3 H 2.1300 0.05 1 844 . 74 MET HG2 H 2.6400 0.05 1 845 . 74 MET HG3 H 2.5000 0.05 1 846 . 74 MET HE H 2.0750 0.05 1 847 . 74 MET H H 8.2720 0.05 1 848 . 74 MET N N 125.6900 0.04 1 849 . 74 MET C C 177.9869 0.15 1 850 . 75 LEU CA C 54.4000 0.15 1 851 . 75 LEU CB C 42.4800 0.15 1 852 . 75 LEU CG C 26.3800 0.15 1 853 . 75 LEU CD1 C 22.4500 0.15 1 854 . 75 LEU CD2 C 27.1500 0.15 1 855 . 75 LEU HA H 4.1840 0.05 1 856 . 75 LEU HB2 H 1.4190 0.05 1 857 . 75 LEU HB3 H 1.4190 0.05 1 858 . 75 LEU HG H 1.7100 0.05 1 859 . 75 LEU HD1 H 0.8730 0.05 1 860 . 75 LEU HD2 H 0.6860 0.05 1 861 . 75 LEU H H 7.2910 0.05 1 862 . 75 LEU N N 114.5500 0.04 1 863 . 75 LEU C C 175.6007 0.15 1 864 . 76 HIS CA C 56.7000 0.15 1 865 . 76 HIS CB C 25.7200 0.15 1 866 . 76 HIS CD2 C 119.6840 0.15 1 867 . 76 HIS CE1 C 135.9580 0.15 1 868 . 76 HIS HA H 4.2860 0.05 1 869 . 76 HIS HB2 H 3.4730 0.05 1 870 . 76 HIS HB3 H 3.4730 0.05 1 871 . 76 HIS HD2 H 7.2580 0.05 1 872 . 76 HIS HE1 H 8.5580 0.05 1 873 . 76 HIS H H 7.6410 0.05 1 874 . 76 HIS N N 110.7900 0.04 1 875 . 76 HIS C C 173.7996 0.15 1 876 . 77 LEU CA C 55.8500 0.15 1 877 . 77 LEU CB C 42.5700 0.15 1 878 . 77 LEU CG C 27.3200 0.15 1 879 . 77 LEU CD1 C 22.6000 0.15 1 880 . 77 LEU CD2 C 24.9400 0.15 1 881 . 77 LEU HA H 4.3320 0.05 1 882 . 77 LEU HB2 H 1.7690 0.05 1 883 . 77 LEU HB3 H 1.2760 0.05 1 884 . 77 LEU HG H 1.1550 0.05 1 885 . 77 LEU HD1 H 0.5410 0.05 1 886 . 77 LEU HD2 H 0.2840 0.05 1 887 . 77 LEU H H 7.8770 0.05 1 888 . 77 LEU N N 117.0400 0.04 1 889 . 77 LEU C C 176.9517 0.15 1 890 . 78 CYS CA C 53.7900 0.15 1 891 . 78 CYS CB C 45.9600 0.15 1 892 . 78 CYS HA H 4.8830 0.05 1 893 . 78 CYS HB2 H 3.2810 0.05 1 894 . 78 CYS HB3 H 2.1520 0.05 1 895 . 78 CYS H H 6.8610 0.05 1 896 . 78 CYS N N 112.7000 0.04 1 897 . 78 CYS C C 174.2758 0.15 1 898 . 79 SER CA C 58.6700 0.15 1 899 . 79 SER CB C 63.9100 0.15 1 900 . 79 SER HA H 4.3920 0.05 1 901 . 79 SER HB2 H 3.8600 0.05 1 902 . 79 SER HB3 H 3.8600 0.05 1 903 . 79 SER H H 8.9020 0.05 1 904 . 79 SER N N 117.1200 0.04 1 905 . 79 SER C C 174.5966 0.15 1 906 . 80 GLY CA C 45.8100 0.15 1 907 . 80 GLY HA2 H 3.9440 0.05 1 908 . 80 GLY HA3 H 3.9440 0.05 1 909 . 80 GLY H H 8.3050 0.05 1 910 . 80 GLY N N 110.1400 0.04 1 911 . 80 GLY C C 173.5685 0.15 1 912 . 81 LEU CA C 55.1900 0.15 1 913 . 81 LEU CB C 42.4200 0.15 1 914 . 81 LEU CG C 27.0100 0.15 1 915 . 81 LEU CD1 C 24.8800 0.15 1 916 . 81 LEU CD2 C 23.7200 0.15 1 917 . 81 LEU HA H 4.3370 0.05 1 918 . 81 LEU HB2 H 1.5480 0.05 1 919 . 81 LEU HB3 H 1.5480 0.05 1 920 . 81 LEU HG H 1.5500 0.05 1 921 . 81 LEU HD1 H 0.8700 0.05 1 922 . 81 LEU HD2 H 0.8300 0.05 1 923 . 81 LEU H H 8.1930 0.05 1 924 . 81 LEU N N 121.3300 0.04 1 925 . 81 LEU C C 177.1723 0.15 1 926 . 82 VAL CA C 59.7400 0.15 1 927 . 82 VAL CB C 32.7300 0.15 1 928 . 82 VAL CG1 C 20.4800 0.15 1 929 . 82 VAL CG2 C 21.1300 0.15 1 930 . 82 VAL HA H 4.4060 0.05 1 931 . 82 VAL HB H 2.0400 0.05 1 932 . 82 VAL HG1 H 0.9300 0.05 1 933 . 82 VAL HG2 H 0.9100 0.05 1 934 . 82 VAL H H 8.0980 0.05 1 935 . 82 VAL N N 122.6500 0.04 1 936 . 83 PRO CA C 63.4000 0.15 1 937 . 83 PRO CB C 32.0000 0.15 1 938 . 83 PRO CG C 27.4470 0.15 1 939 . 83 PRO CD C 51.2020 0.15 1 940 . 83 PRO HA H 4.3790 0.05 1 941 . 83 PRO HB2 H 2.2630 0.05 1 942 . 83 PRO HB3 H 1.9280 0.05 1 943 . 83 PRO HG2 H 2.0400 0.05 1 944 . 83 PRO HG3 H 2.0400 0.05 1 945 . 83 PRO HD2 H 3.8400 0.05 1 946 . 83 PRO HD3 H 3.6600 0.05 1 947 . 83 PRO C C 175.9193 0.15 1 948 . 84 ARG CA C 57.3490 0.15 1 949 . 84 ARG CB C 31.8250 0.15 1 950 . 84 ARG CG C 27.2400 0.15 1 951 . 84 ARG CD C 43.4300 0.15 1 952 . 84 ARG HA H 4.1530 0.05 1 953 . 84 ARG HB2 H 1.8300 0.05 1 954 . 84 ARG HB3 H 1.6900 0.05 1 955 . 84 ARG HG2 H 1.6200 0.05 1 956 . 84 ARG HG3 H 1.6200 0.05 1 957 . 84 ARG HD2 H 3.1800 0.05 1 958 . 84 ARG HD3 H 3.1800 0.05 1 959 . 84 ARG H H 7.9730 0.05 1 960 . 84 ARG N N 126.5400 0.04 1 stop_ save_