data_5465 #Corrected using PDB structure: 2GTGA # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 3 V CB 31.82 37.21 # 5 C CB 37.65 45.06 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.04 -0.34 -0.23 -0.09 -0.16 -0.16 # #bmr5465.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr5465.str file): #HA CA CB CO N HN #N/A -0.29 -0.29 -0.09 -0.16 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.17 +/-0.17 +/-0.20 +/-0.31 +/-0.07 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.843 0.965 0.992 0.735 0.696 0.478 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.117 0.741 0.750 0.882 1.332 0.324 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of human Saposin C ; 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_ _BMRB_accession_number 5465 _BMRB_flat_file_name bmr5465.str _Entry_type new _Submission_date 2002-07-16 _Accession_date 2002-07-16 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 498 '15N chemical shifts' 82 '13C chemical shifts' 380 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution structure of human saposin C: pH-dependent interaction with phospholipid vesicles. ; _Citation_status published _Citation_type journal _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 _Page_first 14729 _Page_last 14740 _Year 2003 loop_ _Keyword "disulfide bridges" "alpha-helices" 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_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1M12 ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_SAPOSIN_C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "SAPOSIN C" _Name_variant . _Abbreviation_common "SAPOSIN C" _Mol_thiol_state 'all disulfide bound' ############################## # 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 2004-07-29 _Sequence_homology_query_revised_last_date 2004-07-16 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 1M12 "A Chain A, Nmr Solution Structure Of HumanSaposin C" 100.00 84 100 100 4e-42 DBJ BAA00321.1 "sphingolipid activator proteins [Homosapiens]" 15.94 527 100 100 9e-40 EMBL CAA40392.1 "cerebroside sulfate activator [Homosapiens]" 40.00 210 100 100 9e-40 EMBL CAG33027.1 "PSAP [Homo sapiens]" 16.03 524 99 99 6e-39 GenBank AAA36595.1 "cerebroside sulfate activator protein" 16.03 524 100 100 9e-40 GenBank AAA52560.1 "co-beta glucosidase precursor" 16.03 524 100 100 9e-40 GenBank AAB59494.1 "sphingolipid activator precursor" 16.03 524 100 100 9e-40 GenBank AAP36206.1 "Homo sapiens prosaposin (variant Gaucherdisease and variant metachromatic leukodystrophy)[synthetic construct]" 16.00 525 100 100 9e-40 GenBank AAA36596.1 "cerebroside sulfate activator protein" 15.97 526 100 100 9e-40 PIR SAHUP "saposin precursor [validated] - human" 15.94 527 100 100 9e-40 PRF 1504251A "sphingolipid activator" 15.94 527 100 100 9e-40 REF NP_002769.1 "prosaposin (variant Gaucher diseaseand variant metachromatic leukodystrophy); Prosaposin(sphingolipid activator protein-1) [Homo sapiens]" 16.03 524 100 100 9e-40 SWISS-PROT P07602 "SAP_HUMAN Proactivator polypeptide precursor[Contains: Saposin A (Protein A); Saposin B(Sphingolipid activator protein 1) (SAP-1) (Cerebrosidesulfate activator) (CSAct) (Dispersin) (Sulfatide/GM1activator); Saposin C (Co-beta-glucosidase) (A1activator) (Glucosylceramidase activator) (Sphingolipidactivator protein 2) (SAP-2); Saposin D (Protein C)(Component C)]" 16.03 524 100 100 9e-40 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bond_definitions _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide "SAPOSIN C" 5 CYS SG "SAPOSIN C" 78 CYS SG single disulfide "SAPOSIN C" 8 CYS SG "SAPOSIN C" 72 CYS SG single disulfide "SAPOSIN C" 36 CYS SG "SAPOSIN C" 47 CYS SG 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 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 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 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 save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 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 ; save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 . n/a temperature 298 . K 'ionic strength' 15 5 mM pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference 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 TSP H 1 . ppm . . . . . . 1.0 urea N 15 . ppm . . . . . . 1.0 "sodium acetate" C 13 . ppm . . . . . . 1.0 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "SAPOSIN C" loop_ _Atom_shift_assign_ID _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 58.00 0.15 1 2 1 SER CB C 63.78 0.15 1 3 1 SER HA H 4.44 0.05 1 4 1 SER HB2 H 3.85 0.05 1 5 1 SER HB3 H 3.85 0.05 1 6 1 SER C C 174.77 0.15 1 7 2 ASP CA C 54.11 0.15 1 8 2 ASP CB C 40.98 0.15 1 9 2 ASP HA H 4.79 0.05 1 10 2 ASP HB2 H 2.86 0.05 1 11 2 ASP HB3 H 2.71 0.05 1 12 2 ASP H H 8.63 0.05 1 13 2 ASP N N 122.70 0.04 1 14 2 ASP C C 176.82 0.15 1 15 3 VAL CA C 64.78 0.15 1 16 3 VAL CB C 31.76 0.15 1 17 3 VAL CG1 C 20.92 0.15 1 18 3 VAL CG2 C 20.63 0.15 1 19 3 VAL HA H 3.96 0.05 1 20 3 VAL HB H 1.98 0.05 1 21 3 VAL HG1 H 0.80 0.05 1 22 3 VAL HG2 H 0.70 0.05 1 23 3 VAL H H 8.18 0.05 1 24 3 VAL N N 120.04 0.04 1 25 3 VAL C C 176.61 0.15 1 26 4 TYR CA C 61.09 0.15 1 27 4 TYR CB C 36.76 0.15 1 28 4 TYR CD1 C 131.60 0.15 1 29 4 TYR CD2 C 131.60 0.15 1 30 4 TYR CE1 C 118.11 0.15 1 31 4 TYR CE2 C 118.11 0.15 1 32 4 TYR HA H 4.13 0.05 1 33 4 TYR HB2 H 3.21 0.05 1 34 4 TYR HB3 H 2.94 0.05 1 35 4 TYR HD1 H 7.09 0.05 1 36 4 TYR HD2 H 7.09 0.05 1 37 4 TYR HE1 H 6.93 0.05 1 38 4 TYR HE2 H 6.93 0.05 1 39 4 TYR H H 8.01 0.05 1 40 4 TYR N N 118.42 0.04 1 41 4 TYR C C 177.50 0.15 1 42 5 CYS CA C 58.03 0.15 1 43 5 CYS CB C 37.59 0.15 1 44 5 CYS HA H 4.28 0.05 1 45 5 CYS HB2 H 3.89 0.05 1 46 5 CYS HB3 H 2.98 0.05 1 47 5 CYS H H 7.85 0.05 1 48 5 CYS N N 117.67 0.04 1 49 5 CYS C C 175.79 0.15 1 50 6 GLU CA C 59.58 0.15 1 51 6 GLU CB C 29.09 0.15 1 52 6 GLU CG C 35.94 0.15 1 53 6 GLU HA H 4.03 0.05 1 54 6 GLU HB2 H 2.07 0.05 1 55 6 GLU HB3 H 2.07 0.05 1 56 6 GLU HG2 H 2.31 0.05 1 57 6 GLU HG3 H 2.17 0.05 1 58 6 GLU H H 8.15 0.05 1 59 6 GLU N N 118.90 0.04 1 60 6 GLU C C 180.70 0.15 1 61 7 VAL CA C 66.12 0.15 1 62 7 VAL CB C 31.25 0.15 1 63 7 VAL CG1 C 22.46 0.15 1 64 7 VAL CG2 C 22.46 0.15 1 65 7 VAL HA H 3.82 0.05 1 66 7 VAL HB H 2.11 0.05 1 67 7 VAL HG1 H 1.01 0.05 1 68 7 VAL HG2 H 1.01 0.05 1 69 7 VAL H H 8.57 0.05 1 70 7 VAL N N 116.27 0.04 1 71 7 VAL C C 176.74 0.15 1 72 8 CYS CA C 62.21 0.15 1 73 8 CYS CB C 42.06 0.15 1 74 8 CYS HA H 3.91 0.05 1 75 8 CYS HB2 H 3.50 0.05 1 76 8 CYS HB3 H 3.12 0.05 1 77 8 CYS H H 8.36 0.05 1 78 8 CYS N N 120.51 0.04 1 79 8 CYS C C 175.21 0.15 1 80 9 GLU CA C 59.43 0.15 1 81 9 GLU CB C 29.10 0.15 1 82 9 GLU CG C 36.16 0.15 1 83 9 GLU HA H 4.07 0.05 1 84 9 GLU HB2 H 2.03 0.05 1 85 9 GLU HB3 H 2.03 0.05 1 86 9 GLU HG2 H 2.50 0.05 1 87 9 GLU HG3 H 2.35 0.05 1 88 9 GLU H H 8.80 0.05 1 89 9 GLU N N 118.98 0.04 1 90 9 GLU C C 179.85 0.15 1 91 10 PHE CA C 60.69 0.15 1 92 10 PHE CB C 38.50 0.15 1 93 10 PHE CD1 C 131.92 0.15 1 94 10 PHE CD2 C 131.92 0.15 1 95 10 PHE CE1 C 130.86 0.15 1 96 10 PHE CE2 C 130.86 0.15 1 97 10 PHE CZ C 129.90 0.15 1 98 10 PHE HA H 4.36 0.05 1 99 10 PHE HB2 H 3.40 0.05 1 100 10 PHE HB3 H 3.40 0.05 1 101 10 PHE HD1 H 7.25 0.05 1 102 10 PHE HD2 H 7.25 0.05 1 103 10 PHE HE1 H 7.13 0.05 1 104 10 PHE HE2 H 7.13 0.05 1 105 10 PHE HZ H 7.28 0.05 1 106 10 PHE H H 7.82 0.05 1 107 10 PHE N N 120.40 0.04 1 108 10 PHE C C 176.58 0.15 1 109 11 LEU CA C 57.53 0.15 1 110 11 LEU CB C 42.32 0.15 1 111 11 LEU CG C 26.88 0.15 1 112 11 LEU CD1 C 26.72 0.15 1 113 11 LEU CD2 C 22.99 0.15 1 114 11 LEU HA H 3.73 0.05 1 115 11 LEU HB2 H 2.15 0.05 1 116 11 LEU HB3 H 1.28 0.05 1 117 11 LEU HG H 2.17 0.05 1 118 11 LEU HD1 H 0.81 0.05 1 119 11 LEU HD2 H 0.90 0.05 1 120 11 LEU H H 8.50 0.05 1 121 11 LEU N N 120.33 0.04 1 122 11 LEU C C 179.02 0.15 1 123 12 VAL CA C 67.26 0.15 1 124 12 VAL CB C 31.65 0.15 1 125 12 VAL CG1 C 24.53 0.15 1 126 12 VAL CG2 C 21.82 0.15 1 127 12 VAL HA H 3.35 0.05 1 128 12 VAL HB H 2.19 0.05 1 129 12 VAL HG1 H 1.19 0.05 1 130 12 VAL HG2 H 1.02 0.05 1 131 12 VAL H H 8.80 0.05 1 132 12 VAL N N 118.22 0.04 1 133 12 VAL C C 178.79 0.15 1 134 13 LYS CA C 59.50 0.15 1 135 13 LYS CB C 31.76 0.15 1 136 13 LYS CG C 25.20 0.15 1 137 13 LYS CD C 28.46 0.15 1 138 13 LYS CE C 41.71 0.15 1 139 13 LYS HA H 3.98 0.05 1 140 13 LYS HB2 H 1.98 0.05 1 141 13 LYS HB3 H 1.88 0.05 1 142 13 LYS HG2 H 1.61 0.05 1 143 13 LYS HG3 H 1.42 0.05 1 144 13 LYS HD2 H 1.70 0.05 1 145 13 LYS HD3 H 1.70 0.05 1 146 13 LYS HE2 H 2.98 0.05 1 147 13 LYS HE3 H 2.98 0.05 1 148 13 LYS H H 7.65 0.05 1 149 13 LYS N N 119.89 0.04 1 150 13 LYS C C 179.44 0.15 1 151 14 GLU CA C 58.57 0.15 1 152 14 GLU CB C 29.64 0.15 1 153 14 GLU CG C 36.09 0.15 1 154 14 GLU HA H 3.77 0.05 1 155 14 GLU HB2 H 1.95 0.05 1 156 14 GLU HB3 H 1.95 0.05 1 157 14 GLU HG2 H 1.65 0.05 1 158 14 GLU HG3 H 1.65 0.05 1 159 14 GLU H H 8.02 0.05 1 160 14 GLU N N 118.51 0.04 1 161 14 GLU C C 179.76 0.15 1 162 15 VAL CA C 67.01 0.15 1 163 15 VAL CB C 30.73 0.15 1 164 15 VAL CG1 C 23.85 0.15 1 165 15 VAL CG2 C 24.37 0.15 1 166 15 VAL HA H 3.42 0.05 1 167 15 VAL HB H 2.00 0.05 1 168 15 VAL HG1 H 0.92 0.05 1 169 15 VAL HG2 H 0.92 0.05 1 170 15 VAL H H 8.88 0.05 1 171 15 VAL N N 119.91 0.04 1 172 15 VAL C C 177.99 0.15 1 173 16 THR CA C 67.07 0.15 1 174 16 THR CB C 68.32 0.15 1 175 16 THR CG2 C 21.63 0.15 1 176 16 THR HA H 4.26 0.05 1 177 16 THR HB H 3.81 0.05 1 178 16 THR HG2 H 1.29 0.05 1 179 16 THR H H 8.48 0.05 1 180 16 THR N N 114.54 0.04 1 181 16 THR C C 175.91 0.15 1 182 17 LYS CA C 59.26 0.15 1 183 17 LYS CB C 31.95 0.15 1 184 17 LYS CG C 24.78 0.15 1 185 17 LYS CD C 29.22 0.15 1 186 17 LYS CE C 41.63 0.15 1 187 17 LYS HA H 4.06 0.05 1 188 17 LYS HB2 H 1.84 0.05 1 189 17 LYS HB3 H 1.84 0.05 1 190 17 LYS HG2 H 1.59 0.05 1 191 17 LYS HG3 H 1.39 0.05 1 192 17 LYS HD2 H 1.61 0.05 1 193 17 LYS HD3 H 1.61 0.05 1 194 17 LYS HE2 H 2.85 0.05 1 195 17 LYS HE3 H 2.85 0.05 1 196 17 LYS H H 7.30 0.05 1 197 17 LYS N N 119.27 0.04 1 198 17 LYS C C 178.92 0.15 1 199 18 LEU CA C 57.66 0.15 1 200 18 LEU CB C 40.97 0.15 1 201 18 LEU CG C 26.54 0.15 1 202 18 LEU CD1 C 22.04 0.15 1 203 18 LEU CD2 C 26.99 0.15 1 204 18 LEU HA H 4.00 0.05 1 205 18 LEU HB2 H 1.98 0.05 1 206 18 LEU HB3 H 1.12 0.05 1 207 18 LEU HG H 1.86 0.05 1 208 18 LEU HD1 H 0.73 0.05 1 209 18 LEU HD2 H 0.73 0.05 1 210 18 LEU H H 7.26 0.05 1 211 18 LEU N N 118.02 0.04 1 212 18 LEU C C 179.35 0.15 1 213 19 ILE CA C 65.67 0.15 1 214 19 ILE CB C 37.83 0.15 1 215 19 ILE CG1 C 29.11 0.15 1 216 19 ILE CG2 C 16.45 0.15 1 217 19 ILE CD1 C 14.94 0.15 1 218 19 ILE HA H 3.63 0.05 1 219 19 ILE HB H 1.89 0.05 1 220 19 ILE HG12 H 1.73 0.05 1 221 19 ILE HG13 H 0.79 0.05 1 222 19 ILE HG2 H 0.92 0.05 1 223 19 ILE HD1 H 0.75 0.05 1 224 19 ILE H H 8.37 0.05 1 225 19 ILE N N 122.06 0.04 1 226 19 ILE C C 181.01 0.15 1 227 20 ASP CA C 56.46 0.15 1 228 20 ASP CB C 40.05 0.15 1 229 20 ASP HA H 4.44 0.05 1 230 20 ASP HB2 H 2.78 0.05 1 231 20 ASP HB3 H 2.66 0.05 1 232 20 ASP H H 8.59 0.05 1 233 20 ASP N N 121.59 0.04 1 234 20 ASP C C 176.71 0.15 1 235 21 ASN CA C 52.63 0.15 1 236 21 ASN CB C 38.94 0.15 1 237 21 ASN HA H 4.84 0.05 1 238 21 ASN HB2 H 2.96 0.05 1 239 21 ASN HB3 H 2.65 0.05 1 240 21 ASN ND2 N 111.41 0.04 1 241 21 ASN HD21 H 7.59 0.05 1 242 21 ASN HD22 H 6.94 0.05 1 243 21 ASN H H 7.40 0.05 1 244 21 ASN N N 115.85 0.04 1 245 21 ASN C C 173.78 0.15 1 246 22 ASN CA C 54.29 0.15 1 247 22 ASN CB C 36.62 0.15 1 248 22 ASN HA H 4.46 0.05 1 249 22 ASN HB2 H 3.06 0.05 1 250 22 ASN HB3 H 2.84 0.05 1 251 22 ASN ND2 N 112.26 0.04 1 252 22 ASN HD21 H 7.59 0.05 1 253 22 ASN HD22 H 6.89 0.05 1 254 22 ASN H H 8.22 0.05 1 255 22 ASN N N 112.82 0.04 1 256 22 ASN C C 174.92 0.15 1 257 23 LYS CA C 54.41 0.15 1 258 23 LYS CB C 31.29 0.15 1 259 23 LYS CG C 24.71 0.15 1 260 23 LYS CD C 27.60 0.15 1 261 23 LYS CE C 42.34 0.15 1 262 23 LYS HA H 4.51 0.05 1 263 23 LYS HB2 H 1.67 0.05 1 264 23 LYS HB3 H 1.48 0.05 1 265 23 LYS HG2 H 1.43 0.05 1 266 23 LYS HG3 H 1.43 0.05 1 267 23 LYS HD2 H 1.61 0.05 1 268 23 LYS HD3 H 1.48 0.05 1 269 23 LYS HE2 H 2.90 0.05 1 270 23 LYS HE3 H 2.85 0.05 1 271 23 LYS H H 7.62 0.05 1 272 23 LYS N N 116.55 0.04 1 273 23 LYS C C 176.54 0.15 1 274 24 THR CA C 60.32 0.15 1 275 24 THR CB C 71.22 0.15 1 276 24 THR CG2 C 21.63 0.15 1 277 24 THR HA H 4.32 0.05 1 278 24 THR HB H 4.67 0.05 1 279 24 THR HG2 H 1.34 0.05 1 280 24 THR H H 8.94 0.05 1 281 24 THR N N 111.72 0.04 1 282 24 THR C C 174.87 0.15 1 283 25 GLU CA C 60.38 0.15 1 284 25 GLU CB C 29.56 0.15 1 285 25 GLU CG C 36.15 0.15 1 286 25 GLU HA H 3.75 0.05 1 287 25 GLU HB2 H 2.05 0.05 1 288 25 GLU HB3 H 2.05 0.05 1 289 25 GLU HG2 H 2.22 0.05 1 290 25 GLU HG3 H 2.12 0.05 1 291 25 GLU H H 8.82 0.05 1 292 25 GLU N N 119.56 0.04 1 293 25 GLU C C 177.33 0.15 1 294 26 LYS CA C 58.96 0.15 1 295 26 LYS CB C 32.16 0.15 1 296 26 LYS CG C 24.61 0.15 1 297 26 LYS CD C 28.17 0.15 1 298 26 LYS CE C 42.21 0.15 1 299 26 LYS HA H 3.91 0.05 1 300 26 LYS HB2 H 1.84 0.05 1 301 26 LYS HB3 H 1.71 0.05 1 302 26 LYS HG2 H 1.43 0.05 1 303 26 LYS HG3 H 1.43 0.05 1 304 26 LYS HD2 H 1.60 0.05 1 305 26 LYS HD3 H 1.60 0.05 1 306 26 LYS HE2 H 2.98 0.05 1 307 26 LYS HE3 H 2.98 0.05 1 308 26 LYS H H 8.12 0.05 1 309 26 LYS N N 116.07 0.04 1 310 26 LYS C C 178.39 0.15 1 311 27 GLU CA C 58.73 0.15 1 312 27 GLU CB C 30.12 0.15 1 313 27 GLU CG C 37.74 0.15 1 314 27 GLU HA H 3.99 0.05 1 315 27 GLU HB2 H 2.39 0.05 1 316 27 GLU HB3 H 1.85 0.05 1 317 27 GLU HG2 H 2.36 0.05 1 318 27 GLU HG3 H 2.23 0.05 1 319 27 GLU H H 7.48 0.05 1 320 27 GLU N N 117.17 0.04 1 321 27 GLU C C 179.94 0.15 1 322 28 ILE CA C 65.72 0.15 1 323 28 ILE CB C 36.72 0.15 1 324 28 ILE CG1 C 29.46 0.15 1 325 28 ILE CG2 C 18.39 0.15 1 326 28 ILE CD1 C 13.83 0.15 1 327 28 ILE HA H 3.36 0.05 1 328 28 ILE HB H 1.74 0.05 1 329 28 ILE HG12 H 1.74 0.05 1 330 28 ILE HG13 H 0.61 0.05 1 331 28 ILE HG2 H 0.57 0.05 1 332 28 ILE HD1 H 0.57 0.05 1 333 28 ILE H H 8.34 0.05 1 334 28 ILE N N 121.76 0.04 1 335 28 ILE C C 176.66 0.15 1 336 29 LEU CA C 57.78 0.15 1 337 29 LEU CB C 40.91 0.15 1 338 29 LEU CG C 26.69 0.15 1 339 29 LEU CD1 C 22.65 0.15 1 340 29 LEU CD2 C 25.18 0.15 1 341 29 LEU HA H 3.83 0.05 1 342 29 LEU HB2 H 1.84 0.05 1 343 29 LEU HB3 H 1.49 0.05 1 344 29 LEU HG H 1.74 0.05 1 345 29 LEU HD1 H 0.88 0.05 1 346 29 LEU HD2 H 0.88 0.05 1 347 29 LEU H H 8.32 0.05 1 348 29 LEU N N 118.96 0.04 1 349 29 LEU C C 181.04 0.15 1 350 30 ASP CA C 56.34 0.15 1 351 30 ASP CB C 40.37 0.15 1 352 30 ASP HA H 4.44 0.05 1 353 30 ASP HB2 H 2.67 0.05 1 354 30 ASP HB3 H 2.67 0.05 1 355 30 ASP H H 7.98 0.05 1 356 30 ASP N N 117.75 0.04 1 357 30 ASP C C 177.71 0.15 1 358 31 ALA CA C 53.29 0.15 1 359 31 ALA CB C 18.39 0.15 1 360 31 ALA HA H 4.26 0.05 1 361 31 ALA HB H 1.44 0.05 1 362 31 ALA H H 7.72 0.05 1 363 31 ALA N N 121.61 0.04 1 364 31 ALA C C 180.34 0.15 1 365 32 PHE CA C 59.82 0.15 1 366 32 PHE CB C 38.11 0.15 1 367 32 PHE CD1 C 131.06 0.15 1 368 32 PHE CD2 C 131.06 0.15 1 369 32 PHE CE1 C 130.77 0.15 1 370 32 PHE CE2 C 130.77 0.15 1 371 32 PHE CZ C 129.57 0.15 1 372 32 PHE HA H 4.61 0.05 1 373 32 PHE HB2 H 3.34 0.05 1 374 32 PHE HB3 H 3.34 0.05 1 375 32 PHE HD1 H 7.45 0.05 1 376 32 PHE HD2 H 7.45 0.05 1 377 32 PHE HE1 H 7.01 0.05 1 378 32 PHE HE2 H 7.01 0.05 1 379 32 PHE HZ H 7.02 0.05 1 380 32 PHE H H 7.92 0.05 1 381 32 PHE N N 119.40 0.04 1 382 32 PHE C C 177.98 0.15 1 383 33 ASP CA C 56.81 0.15 1 384 33 ASP CB C 40.37 0.15 1 385 33 ASP HA H 4.55 0.05 1 386 33 ASP HB2 H 2.88 0.05 1 387 33 ASP HB3 H 2.79 0.05 1 388 33 ASP H H 8.00 0.05 1 389 33 ASP N N 116.60 0.04 1 390 33 ASP C C 177.31 0.15 1 391 34 LYS CA C 55.56 0.15 1 392 34 LYS CB C 33.13 0.15 1 393 34 LYS CG C 24.64 0.15 1 394 34 LYS CD C 28.56 0.15 1 395 34 LYS CE C 41.72 0.15 1 396 34 LYS HA H 4.68 0.05 1 397 34 LYS HB2 H 2.08 0.05 1 398 34 LYS HB3 H 1.77 0.05 1 399 34 LYS HG2 H 1.49 0.05 1 400 34 LYS HG3 H 1.49 0.05 1 401 34 LYS HD2 H 1.67 0.05 1 402 34 LYS HD3 H 1.67 0.05 1 403 34 LYS HE2 H 3.00 0.05 1 404 34 LYS HE3 H 3.00 0.05 1 405 34 LYS H H 7.57 0.05 1 406 34 LYS N N 115.38 0.04 1 407 34 LYS C C 178.65 0.15 1 408 35 MET CA C 59.90 0.15 1 409 35 MET CB C 33.29 0.15 1 410 35 MET CG C 32.76 0.15 1 411 35 MET CE C 17.21 0.15 1 412 35 MET HA H 4.13 0.05 1 413 35 MET HB2 H 2.37 0.05 1 414 35 MET HB3 H 1.99 0.05 1 415 35 MET HG2 H 2.60 0.05 1 416 35 MET HG3 H 2.71 0.05 1 417 35 MET HE H 1.66 0.05 1 418 35 MET H H 7.72 0.05 1 419 35 MET N N 121.12 0.04 1 420 35 MET C C 177.80 0.15 1 421 36 CYS CA C 56.55 0.15 1 422 36 CYS CB C 37.71 0.15 1 423 36 CYS HA H 4.54 0.05 1 424 36 CYS HB2 H 3.02 0.05 1 425 36 CYS HB3 H 3.02 0.05 1 426 36 CYS H H 8.80 0.05 1 427 36 CYS N N 113.41 0.04 1 428 36 CYS C C 176.85 0.15 1 429 37 SER CA C 60.34 0.15 1 430 37 SER CB C 62.89 0.15 1 431 37 SER HA H 4.35 0.05 1 432 37 SER HB2 H 4.03 0.05 1 433 37 SER HB3 H 4.03 0.05 1 434 37 SER H H 8.02 0.05 1 435 37 SER N N 115.07 0.04 1 436 37 SER C C 174.54 0.15 1 437 38 LYS CA C 56.69 0.15 1 438 38 LYS CB C 32.63 0.15 1 439 38 LYS CG C 25.41 0.15 1 440 38 LYS CD C 29.21 0.15 1 441 38 LYS CE C 41.66 0.15 1 442 38 LYS HA H 4.28 0.05 1 443 38 LYS HB2 H 2.08 0.05 1 444 38 LYS HB3 H 2.08 0.05 1 445 38 LYS HG2 H 1.71 0.05 1 446 38 LYS HG3 H 1.52 0.05 1 447 38 LYS HD2 H 1.78 0.05 1 448 38 LYS HD3 H 1.78 0.05 1 449 38 LYS HE2 H 3.03 0.05 1 450 38 LYS HE3 H 3.03 0.05 1 451 38 LYS H H 7.57 0.05 1 452 38 LYS N N 118.73 0.04 1 453 38 LYS C C 176.74 0.15 1 454 39 LEU CA C 52.25 0.15 1 455 39 LEU CB C 41.57 0.15 1 456 39 LEU CG C 26.88 0.15 1 457 39 LEU CD1 C 21.65 0.15 1 458 39 LEU CD2 C 26.32 0.15 1 459 39 LEU HA H 4.36 0.05 1 460 39 LEU HB2 H 1.54 0.05 1 461 39 LEU HB3 H 1.19 0.05 1 462 39 LEU HG H 0.82 0.05 1 463 39 LEU HD1 H 0.11 0.05 1 464 39 LEU HD2 H 0.63 0.05 1 465 39 LEU H H 7.20 0.05 1 466 39 LEU N N 119.78 0.04 1 467 40 PRO CA C 62.45 0.15 1 468 40 PRO CB C 31.97 0.15 1 469 40 PRO CG C 27.40 0.15 1 470 40 PRO CD C 50.18 0.15 1 471 40 PRO HA H 4.40 0.05 1 472 40 PRO HB2 H 2.37 0.05 1 473 40 PRO HB3 H 1.86 0.05 1 474 40 PRO HG2 H 1.96 0.05 1 475 40 PRO HG3 H 1.96 0.05 1 476 40 PRO HD2 H 3.65 0.05 1 477 40 PRO HD3 H 3.30 0.05 1 478 40 PRO C C 177.62 0.15 1 479 41 LYS CA C 58.48 0.15 1 480 41 LYS CB C 31.71 0.15 1 481 41 LYS CG C 24.37 0.15 1 482 41 LYS CD C 28.52 0.15 1 483 41 LYS CE C 41.53 0.15 1 484 41 LYS HA H 4.13 0.05 1 485 41 LYS HB2 H 1.88 0.05 1 486 41 LYS HB3 H 1.88 0.05 1 487 41 LYS HG2 H 1.54 0.05 1 488 41 LYS HG3 H 1.54 0.05 1 489 41 LYS HD2 H 1.72 0.05 1 490 41 LYS HD3 H 1.72 0.05 1 491 41 LYS HE2 H 3.01 0.05 1 492 41 LYS HE3 H 3.01 0.05 1 493 41 LYS H H 8.69 0.05 1 494 41 LYS N N 122.99 0.04 1 495 41 LYS C C 178.41 0.15 1 496 42 SER CA C 59.99 0.15 1 497 42 SER CB C 62.02 0.15 1 498 42 SER HA H 4.24 0.05 1 499 42 SER HB2 H 3.92 0.05 1 500 42 SER HB3 H 3.92 0.05 1 501 42 SER H H 8.09 0.05 1 502 42 SER N N 112.08 0.04 1 503 42 SER C C 174.92 0.15 1 504 43 LEU CA C 54.45 0.15 1 505 43 LEU CB C 43.97 0.15 1 506 43 LEU CG C 26.84 0.15 1 507 43 LEU CD1 C 25.64 0.15 1 508 43 LEU CD2 C 23.39 0.15 1 509 43 LEU HA H 4.79 0.05 1 510 43 LEU HB2 H 1.55 0.05 1 511 43 LEU HB3 H 1.55 0.05 1 512 43 LEU HG H 1.43 0.05 1 513 43 LEU HD1 H 0.78 0.05 1 514 43 LEU HD2 H 0.77 0.05 1 515 43 LEU H H 7.63 0.05 1 516 43 LEU N N 120.54 0.04 1 517 43 LEU C C 177.17 0.15 1 518 44 SER CA C 62.77 0.15 1 519 44 SER CB C 62.97 0.15 1 520 44 SER HA H 3.92 0.05 1 521 44 SER HB2 H 4.00 0.05 1 522 44 SER HB3 H 4.00 0.05 1 523 44 SER H H 7.77 0.05 1 524 44 SER N N 115.04 0.04 1 525 44 SER C C 177.01 0.15 1 526 45 GLU CA C 59.56 0.15 1 527 45 GLU CB C 28.66 0.15 1 528 45 GLU CG C 36.40 0.15 1 529 45 GLU HA H 4.09 0.05 1 530 45 GLU HB2 H 2.02 0.05 1 531 45 GLU HB3 H 2.02 0.05 1 532 45 GLU HG2 H 2.38 0.05 1 533 45 GLU HG3 H 2.29 0.05 1 534 45 GLU H H 8.78 0.05 1 535 45 GLU N N 122.76 0.04 1 536 45 GLU C C 179.36 0.15 1 537 46 GLU CA C 60.41 0.15 1 538 46 GLU CB C 28.26 0.15 1 539 46 GLU CG C 36.85 0.15 1 540 46 GLU HA H 4.17 0.05 1 541 46 GLU HB2 H 1.97 0.05 1 542 46 GLU HB3 H 1.50 0.05 1 543 46 GLU HG2 H 2.20 0.05 1 544 46 GLU HG3 H 2.20 0.05 1 545 46 GLU H H 9.23 0.05 1 546 46 GLU N N 121.38 0.04 1 547 46 GLU C C 178.16 0.15 1 548 47 CYS CA C 60.42 0.15 1 549 47 CYS CB C 37.50 0.15 1 550 47 CYS HA H 4.20 0.05 1 551 47 CYS HB2 H 3.40 0.05 1 552 47 CYS HB3 H 2.80 0.05 1 553 47 CYS H H 8.52 0.05 1 554 47 CYS N N 116.48 0.04 1 555 47 CYS C C 175.20 0.15 1 556 48 GLN CA C 58.00 0.15 1 557 48 GLN CB C 28.03 0.15 1 558 48 GLN CG C 33.38 0.15 1 559 48 GLN HA H 3.81 0.05 1 560 48 GLN HB2 H 2.20 0.05 1 561 48 GLN HB3 H 2.20 0.05 1 562 48 GLN HG2 H 2.52 0.05 1 563 48 GLN HG3 H 2.41 0.05 1 564 48 GLN H H 8.13 0.05 1 565 48 GLN N N 120.30 0.04 1 566 48 GLN C C 177.53 0.15 1 567 49 GLU CA C 59.09 0.15 1 568 49 GLU CB C 29.41 0.15 1 569 49 GLU CG C 35.62 0.15 1 570 49 GLU HA H 4.20 0.05 1 571 49 GLU HB2 H 2.39 0.05 1 572 49 GLU HB3 H 2.25 0.05 1 573 49 GLU HG2 H 2.51 0.05 1 574 49 GLU HG3 H 2.30 0.05 1 575 49 GLU H H 7.92 0.05 1 576 49 GLU N N 118.12 0.04 1 577 49 GLU C C 179.67 0.15 1 578 50 VAL CA C 66.72 0.15 1 579 50 VAL CB C 30.91 0.15 1 580 50 VAL CG1 C 23.66 0.15 1 581 50 VAL CG2 C 22.16 0.15 1 582 50 VAL HA H 3.82 0.05 1 583 50 VAL HB H 2.21 0.05 1 584 50 VAL HG1 H 1.12 0.05 1 585 50 VAL HG2 H 0.76 0.05 1 586 50 VAL H H 8.14 0.05 1 587 50 VAL N N 119.81 0.04 1 588 50 VAL C C 178.43 0.15 1 589 51 VAL CA C 67.73 0.15 1 590 51 VAL CB C 31.33 0.15 1 591 51 VAL CG1 C 24.62 0.15 1 592 51 VAL CG2 C 21.32 0.15 1 593 51 VAL HA H 3.00 0.05 1 594 51 VAL HB H 2.12 0.05 1 595 51 VAL HG1 H 1.01 0.05 1 596 51 VAL HG2 H 0.75 0.05 1 597 51 VAL H H 8.88 0.05 1 598 51 VAL N N 121.90 0.04 1 599 51 VAL C C 178.78 0.15 1 600 52 ASP CA C 57.23 0.15 1 601 52 ASP CB C 40.19 0.15 1 602 52 ASP HA H 4.34 0.05 1 603 52 ASP HB2 H 2.82 0.05 1 604 52 ASP HB3 H 2.65 0.05 1 605 52 ASP H H 8.72 0.05 1 606 52 ASP N N 119.79 0.04 1 607 52 ASP C C 178.17 0.15 1 608 53 THR CA C 65.07 0.15 1 609 53 THR CB C 69.41 0.15 1 610 53 THR CG2 C 20.90 0.15 1 611 53 THR HA H 4.00 0.05 1 612 53 THR HB H 3.74 0.05 1 613 53 THR HG2 H 0.44 0.05 1 614 53 THR H H 7.99 0.05 1 615 53 THR N N 112.71 0.04 1 616 53 THR C C 175.65 0.15 1 617 54 TYR CA C 58.67 0.15 1 618 54 TYR CB C 39.52 0.15 1 619 54 TYR CD1 C 133.18 0.15 1 620 54 TYR CD2 C 133.18 0.15 1 621 54 TYR CE1 C 118.39 0.15 1 622 54 TYR CE2 C 118.39 0.15 1 623 54 TYR HA H 4.75 0.05 1 624 54 TYR HB2 H 3.18 0.05 1 625 54 TYR HB3 H 2.76 0.05 1 626 54 TYR HD1 H 7.21 0.05 1 627 54 TYR HD2 H 7.21 0.05 1 628 54 TYR HE1 H 6.89 0.05 1 629 54 TYR HE2 H 6.89 0.05 1 630 54 TYR H H 8.92 0.05 1 631 54 TYR N N 116.56 0.04 1 632 54 TYR C C 176.34 0.15 1 633 55 GLY CA C 48.68 0.15 1 634 55 GLY HA2 H 3.51 0.05 1 635 55 GLY HA3 H 3.22 0.05 1 636 55 GLY H H 8.32 0.05 1 637 55 GLY N N 112.01 0.04 1 638 55 GLY C C 174.54 0.15 1 639 56 SER CA C 61.83 0.15 1 640 56 SER CB C 61.83 0.15 1 641 56 SER HA H 4.18 0.05 1 642 56 SER HB2 H 3.98 0.05 1 643 56 SER HB3 H 3.91 0.05 1 644 56 SER H H 8.75 0.05 1 645 56 SER N N 114.26 0.04 1 646 56 SER C C 176.96 0.15 1 647 57 SER CA C 61.97 0.15 1 648 57 SER CB C 62.83 0.15 1 649 57 SER HA H 4.47 0.05 1 650 57 SER HB2 H 4.20 0.05 1 651 57 SER HB3 H 3.98 0.05 1 652 57 SER H H 7.78 0.05 1 653 57 SER N N 120.00 0.04 1 654 57 SER C C 175.05 0.15 1 655 58 ILE CA C 66.10 0.15 1 656 58 ILE CB C 38.37 0.15 1 657 58 ILE CG1 C 29.83 0.15 1 658 58 ILE CG2 C 16.91 0.15 1 659 58 ILE CD1 C 13.71 0.15 1 660 58 ILE HA H 3.38 0.05 1 661 58 ILE HB H 2.12 0.05 1 662 58 ILE HG12 H 1.74 0.05 1 663 58 ILE HG13 H 0.66 0.05 1 664 58 ILE HG2 H 0.87 0.05 1 665 58 ILE HD1 H 0.68 0.05 1 666 58 ILE H H 8.58 0.05 1 667 58 ILE N N 122.10 0.04 1 668 58 ILE C C 176.64 0.15 1 669 59 LEU CA C 58.15 0.15 1 670 59 LEU CB C 42.06 0.15 1 671 59 LEU CG C 26.42 0.15 1 672 59 LEU CD1 C 26.20 0.15 1 673 59 LEU CD2 C 23.85 0.15 1 674 59 LEU HA H 4.09 0.05 1 675 59 LEU HB2 H 2.19 0.05 1 676 59 LEU HB3 H 1.51 0.05 1 677 59 LEU HG H 1.70 0.05 1 678 59 LEU HD1 H 0.97 0.05 1 679 59 LEU HD2 H 0.92 0.05 1 680 59 LEU H H 7.88 0.05 1 681 59 LEU N N 116.22 0.04 1 682 59 LEU C C 177.02 0.15 1 683 60 SER CA C 62.60 0.15 1 684 60 SER CB C 62.60 0.15 1 685 60 SER HA H 4.02 0.05 1 686 60 SER HB2 H 4.03 0.05 1 687 60 SER HB3 H 4.03 0.05 1 688 60 SER H H 8.21 0.05 1 689 60 SER N N 112.19 0.04 1 690 60 SER C C 177.03 0.15 1 691 61 ILE CA C 65.19 0.15 1 692 61 ILE CB C 37.93 0.15 1 693 61 ILE CG1 C 29.03 0.15 1 694 61 ILE CG2 C 19.53 0.15 1 695 61 ILE CD1 C 13.85 0.15 1 696 61 ILE HA H 3.78 0.05 1 697 61 ILE HB H 1.77 0.05 1 698 61 ILE HG12 H 1.92 0.05 1 699 61 ILE HG13 H 0.98 0.05 1 700 61 ILE HG2 H 0.87 0.05 1 701 61 ILE HD1 H 0.81 0.05 1 702 61 ILE H H 8.25 0.05 1 703 61 ILE N N 120.78 0.04 1 704 61 ILE C C 178.69 0.15 1 705 62 LEU CA C 57.71 0.15 1 706 62 LEU CB C 41.49 0.15 1 707 62 LEU CG C 27.02 0.15 1 708 62 LEU CD1 C 27.61 0.15 1 709 62 LEU CD2 C 23.40 0.15 1 710 62 LEU HA H 4.12 0.05 1 711 62 LEU HB2 H 2.02 0.05 1 712 62 LEU HB3 H 1.28 0.05 1 713 62 LEU HG H 1.92 0.05 1 714 62 LEU HD1 H 0.90 0.05 1 715 62 LEU HD2 H 0.90 0.05 1 716 62 LEU H H 7.89 0.05 1 717 62 LEU N N 118.77 0.04 1 718 62 LEU C C 176.58 0.15 1 719 63 LEU CA C 56.85 0.15 1 720 63 LEU CB C 40.88 0.15 1 721 63 LEU CG C 26.58 0.15 1 722 63 LEU CD1 C 25.62 0.15 1 723 63 LEU CD2 C 21.79 0.15 1 724 63 LEU HA H 4.25 0.05 1 725 63 LEU HB2 H 1.99 0.05 1 726 63 LEU HB3 H 1.55 0.05 1 727 63 LEU HG H 1.85 0.05 1 728 63 LEU HD1 H 0.84 0.05 1 729 63 LEU HD2 H 0.83 0.05 1 730 63 LEU H H 8.53 0.05 1 731 63 LEU N N 120.57 0.04 1 732 63 LEU C C 178.50 0.15 1 733 64 GLU CA C 56.18 0.15 1 734 64 GLU CB C 28.66 0.15 1 735 64 GLU CG C 35.84 0.15 1 736 64 GLU HA H 4.35 0.05 1 737 64 GLU HB2 H 2.28 0.05 1 738 64 GLU HB3 H 2.28 0.05 1 739 64 GLU HG2 H 2.56 0.05 1 740 64 GLU HG3 H 2.37 0.05 1 741 64 GLU H H 7.54 0.05 1 742 64 GLU N N 118.98 0.04 1 743 64 GLU C C 175.66 0.15 1 744 65 GLU CA C 57.38 0.15 1 745 65 GLU CB C 25.80 0.15 1 746 65 GLU CG C 36.21 0.15 1 747 65 GLU HA H 3.90 0.05 1 748 65 GLU HB2 H 2.29 0.05 1 749 65 GLU HB3 H 2.29 0.05 1 750 65 GLU HG2 H 2.21 0.05 1 751 65 GLU HG3 H 2.21 0.05 1 752 65 GLU H H 7.97 0.05 1 753 65 GLU N N 111.32 0.04 1 754 65 GLU C C 175.61 0.15 1 755 66 VAL CA C 62.44 0.15 1 756 66 VAL CB C 32.15 0.15 1 757 66 VAL CG1 C 22.28 0.15 1 758 66 VAL CG2 C 21.30 0.15 1 759 66 VAL HA H 3.76 0.05 1 760 66 VAL HB H 1.65 0.05 1 761 66 VAL HG1 H 0.89 0.05 1 762 66 VAL HG2 H 0.89 0.05 1 763 66 VAL H H 6.83 0.05 1 764 66 VAL N N 120.33 0.04 1 765 66 VAL C C 175.50 0.15 1 766 67 SER CA C 56.60 0.15 1 767 67 SER CB C 63.23 0.15 1 768 67 SER HA H 4.49 0.05 1 769 67 SER HB2 H 3.87 0.05 1 770 67 SER HB3 H 3.87 0.05 1 771 67 SER H H 8.35 0.05 1 772 67 SER N N 122.06 0.04 1 773 68 PRO CA C 64.97 0.15 1 774 68 PRO CB C 31.99 0.15 1 775 68 PRO CG C 27.42 0.15 1 776 68 PRO CD C 50.95 0.15 1 777 68 PRO HA H 4.03 0.05 1 778 68 PRO HB2 H 2.08 0.05 1 779 68 PRO HB3 H 1.94 0.05 1 780 68 PRO HG2 H 2.13 0.05 1 781 68 PRO HG3 H 2.03 0.05 1 782 68 PRO HD2 H 3.84 0.05 1 783 68 PRO HD3 H 3.84 0.05 1 784 68 PRO C C 177.72 0.15 1 785 69 GLU CA C 57.78 0.15 1 786 69 GLU CB C 28.32 0.15 1 787 69 GLU CG C 35.62 0.15 1 788 69 GLU HA H 4.26 0.05 1 789 69 GLU HB2 H 2.03 0.05 1 790 69 GLU HB3 H 2.03 0.05 1 791 69 GLU HG2 H 2.28 0.05 1 792 69 GLU HG3 H 2.18 0.05 1 793 69 GLU H H 8.79 0.05 1 794 69 GLU N N 114.05 0.04 1 795 69 GLU C C 177.06 0.15 1 796 70 LEU CA C 54.73 0.15 1 797 70 LEU CB C 42.85 0.15 1 798 70 LEU CG C 27.05 0.15 1 799 70 LEU CD1 C 21.99 0.15 1 800 70 LEU CD2 C 25.04 0.15 1 801 70 LEU HA H 4.38 0.05 1 802 70 LEU HB2 H 1.76 0.05 1 803 70 LEU HB3 H 1.48 0.05 1 804 70 LEU HG H 1.52 0.05 1 805 70 LEU HD1 H 0.82 0.05 1 806 70 LEU HD2 H 0.94 0.05 1 807 70 LEU H H 8.00 0.05 1 808 70 LEU N N 118.08 0.04 1 809 70 LEU C C 178.02 0.15 1 810 71 VAL CA C 67.52 0.15 1 811 71 VAL CB C 31.62 0.15 1 812 71 VAL CG1 C 23.18 0.15 1 813 71 VAL CG2 C 21.87 0.15 1 814 71 VAL HA H 3.33 0.05 1 815 71 VAL HB H 2.08 0.05 1 816 71 VAL HG1 H 1.02 0.05 1 817 71 VAL HG2 H 0.79 0.05 1 818 71 VAL H H 7.07 0.05 1 819 71 VAL N N 118.22 0.04 1 820 71 VAL C C 177.07 0.15 1 821 72 CYS CA C 59.79 0.15 1 822 72 CYS CB C 41.92 0.15 1 823 72 CYS HA H 4.02 0.05 1 824 72 CYS HB2 H 2.97 0.05 1 825 72 CYS HB3 H 2.76 0.05 1 826 72 CYS H H 9.27 0.05 1 827 72 CYS N N 115.26 0.04 1 828 72 CYS C C 177.60 0.15 1 829 73 SER CA C 60.65 0.15 1 830 73 SER CB C 62.07 0.15 1 831 73 SER HA H 4.58 0.05 1 832 73 SER HB2 H 3.77 0.05 1 833 73 SER HB3 H 3.69 0.05 1 834 73 SER H H 8.40 0.05 1 835 73 SER N N 117.65 0.04 1 836 73 SER C C 178.50 0.15 1 837 74 MET CA C 59.21 0.15 1 838 74 MET CB C 32.54 0.15 1 839 74 MET CG C 31.78 0.15 1 840 74 MET CE C 16.28 0.15 1 841 74 MET HA H 3.94 0.05 1 842 74 MET HB2 H 2.24 0.05 1 843 74 MET HB3 H 2.13 0.05 1 844 74 MET HG2 H 2.64 0.05 1 845 74 MET HG3 H 2.50 0.05 1 846 74 MET HE H 2.08 0.05 1 847 74 MET H H 8.27 0.05 1 848 74 MET N N 125.53 0.04 1 849 74 MET C C 177.90 0.15 1 850 75 LEU CA C 54.11 0.15 1 851 75 LEU CB C 42.19 0.15 1 852 75 LEU CG C 26.09 0.15 1 853 75 LEU CD1 C 22.16 0.15 1 854 75 LEU CD2 C 26.86 0.15 1 855 75 LEU HA H 4.18 0.05 1 856 75 LEU HB2 H 1.42 0.05 1 857 75 LEU HB3 H 1.42 0.05 1 858 75 LEU HG H 1.71 0.05 1 859 75 LEU HD1 H 0.87 0.05 1 860 75 LEU HD2 H 0.69 0.05 1 861 75 LEU H H 7.29 0.05 1 862 75 LEU N N 114.39 0.04 1 863 75 LEU C C 175.51 0.15 1 864 76 HIS CA C 56.41 0.15 1 865 76 HIS CB C 25.43 0.15 1 866 76 HIS CD2 C 119.40 0.15 1 867 76 HIS CE1 C 135.67 0.15 1 868 76 HIS HA H 4.29 0.05 1 869 76 HIS HB2 H 3.47 0.05 1 870 76 HIS HB3 H 3.47 0.05 1 871 76 HIS HD2 H 7.26 0.05 1 872 76 HIS HE1 H 8.56 0.05 1 873 76 HIS H H 7.64 0.05 1 874 76 HIS N N 110.63 0.04 1 875 76 HIS C C 173.71 0.15 1 876 77 LEU CA C 55.56 0.15 1 877 77 LEU CB C 42.28 0.15 1 878 77 LEU CG C 27.03 0.15 1 879 77 LEU CD1 C 22.31 0.15 1 880 77 LEU CD2 C 24.65 0.15 1 881 77 LEU HA H 4.33 0.05 1 882 77 LEU HB2 H 1.77 0.05 1 883 77 LEU HB3 H 1.28 0.05 1 884 77 LEU HG H 1.16 0.05 1 885 77 LEU HD1 H 0.54 0.05 1 886 77 LEU HD2 H 0.28 0.05 1 887 77 LEU H H 7.88 0.05 1 888 77 LEU N N 116.88 0.04 1 889 77 LEU C C 176.86 0.15 1 890 78 CYS CA C 53.50 0.15 1 891 78 CYS CB C 45.67 0.15 1 892 78 CYS HA H 4.88 0.05 1 893 78 CYS HB2 H 3.28 0.05 1 894 78 CYS HB3 H 2.15 0.05 1 895 78 CYS H H 6.86 0.05 1 896 78 CYS N N 112.54 0.04 1 897 78 CYS C C 174.18 0.15 1 898 79 SER CA C 58.38 0.15 1 899 79 SER CB C 63.62 0.15 1 900 79 SER HA H 4.39 0.05 1 901 79 SER HB2 H 3.86 0.05 1 902 79 SER HB3 H 3.86 0.05 1 903 79 SER H H 8.90 0.05 1 904 79 SER N N 116.96 0.04 1 905 79 SER C C 174.51 0.15 1 906 80 GLY CA C 45.52 0.15 1 907 80 GLY HA2 H 3.94 0.05 1 908 80 GLY HA3 H 3.94 0.05 1 909 80 GLY H H 8.30 0.05 1 910 80 GLY N N 109.98 0.04 1 911 80 GLY C C 173.48 0.15 1 912 81 LEU CA C 54.90 0.15 1 913 81 LEU CB C 42.13 0.15 1 914 81 LEU CG C 26.72 0.15 1 915 81 LEU CD1 C 24.59 0.15 1 916 81 LEU CD2 C 23.43 0.15 1 917 81 LEU HA H 4.34 0.05 1 918 81 LEU HB2 H 1.55 0.05 1 919 81 LEU HB3 H 1.55 0.05 1 920 81 LEU HG H 1.55 0.05 1 921 81 LEU HD1 H 0.87 0.05 1 922 81 LEU HD2 H 0.83 0.05 1 923 81 LEU H H 8.19 0.05 1 924 81 LEU N N 121.17 0.04 1 925 81 LEU C C 177.08 0.15 1 926 82 VAL CA C 59.45 0.15 1 927 82 VAL CB C 32.44 0.15 1 928 82 VAL CG1 C 20.19 0.15 1 929 82 VAL CG2 C 20.84 0.15 1 930 82 VAL HA H 4.41 0.05 1 931 82 VAL HB H 2.04 0.05 1 932 82 VAL HG1 H 0.93 0.05 1 933 82 VAL HG2 H 0.91 0.05 1 934 82 VAL H H 8.10 0.05 1 935 82 VAL N N 122.49 0.04 1 936 83 PRO CA C 63.11 0.15 1 937 83 PRO CB C 31.71 0.15 1 938 83 PRO CG C 27.16 0.15 1 939 83 PRO CD C 50.92 0.15 1 940 83 PRO HA H 4.38 0.05 1 941 83 PRO HB2 H 2.26 0.05 1 942 83 PRO HB3 H 1.93 0.05 1 943 83 PRO HG2 H 2.04 0.05 1 944 83 PRO HG3 H 2.04 0.05 1 945 83 PRO HD2 H 3.84 0.05 1 946 83 PRO HD3 H 3.66 0.05 1 947 83 PRO C C 175.83 0.15 1 948 84 ARG CA C 57.06 0.15 1 949 84 ARG CB C 31.54 0.15 1 950 84 ARG CG C 26.95 0.15 1 951 84 ARG CD C 43.14 0.15 1 952 84 ARG HA H 4.15 0.05 1 953 84 ARG HB2 H 1.83 0.05 1 954 84 ARG HB3 H 1.69 0.05 1 955 84 ARG HG2 H 1.62 0.05 1 956 84 ARG HG3 H 1.62 0.05 1 957 84 ARG HD2 H 3.18 0.05 1 958 84 ARG HD3 H 3.18 0.05 1 959 84 ARG H H 7.97 0.05 1 960 84 ARG N N 126.38 0.04 1 stop_ save_