data_4946 #Corrected using PDB structure: 1HZKA # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 7 S HA 4.77 3.90 # 10 S HA 5.35 4.53 # 33 I HA 5.64 4.89 # 58 S HA 4.67 3.58 # 69 K HA 2.21 3.19 # 75 T HA 5.49 4.56 # 84 V HA 3.63 4.41 #107 L HA 5.16 4.40 # #After reference correction, the following residues still #have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: #NUM AA CS Observed* Predicted # 66 V H 7.83 5.73 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.05 N/A N/A N/A N/A -0.27 # #bmr4946.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr4946.str file): #HA CA CB CO N HN #N/A N/A N/A N/A N/A N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.04 N/A N/A N/A N/A +/-0.08 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.749 N/A N/A N/A N/A 0.471 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.179 N/A N/A N/A N/A 0.404 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structures of C-1027 Apoprotein and its Complex with the Aromatized Chromophore ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tanaka Toshiyuki . . 2 Fukuda-Ishisaka Sumiko . . 3 Hirama Masahiro . . 4 Otani Toshio . . stop_ _BMRB_accession_number 4946 _BMRB_flat_file_name bmr4946.str _Entry_type new _Submission_date 2001-01-23 _Accession_date 2001-01-23 _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' 524 stop_ loop_ _Related_BMRB_accession_number _Relationship 4947 'complexed with aromatized chromophore' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution Structures of C-1027 Apoprotein and Its Complex with the Aromatized Chromophore ; _Citation_status published _Citation_type journal _MEDLINE_UI_code 21383385 _PubMed_ID 11491295 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tanaka Toshiyuki . . 2 Fukuda-Ishisaka Sumiko . . 3 Hirama Masahiro . . 4 Otani Toshio . . stop_ _Journal_abbreviation "J. Mol. Biol." _Journal_volume 309 _Journal_issue 1 _Page_first 267 _Page_last 283 _Year 2001 save_ ################################## # Molecular system description # ################################## save_system_C-1027 _Saveframe_category molecular_system _Mol_system_name "C-1027 apoprotein" _Abbreviation_common C-1027 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "C-1027 apoprotein" $C-1027_apoprotein 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 1HZK ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_C-1027_apoprotein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "C-1027 apoprotein" _Name_variant . _Abbreviation_common "C-1027 apoprotein" _Molecular_mass 10502 _Mol_thiol_state 'all disulfide bound' ############################## # Polymer residue sequence # ############################## _Residue_count 110 _Mol_residue_sequence ; APAFSVSPASGLSDGQSVSV SVSGAAAGETYYIAQCAPVG GQDACNPATATSFTTDASGA ASFSFVVRKSYTGSTPEGTP VGSVDCATAACNLGAGNSGL DLGHVALTFG ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 PRO 3 ALA 4 PHE 5 SER 6 VAL 7 SER 8 PRO 9 ALA 10 SER 11 GLY 12 LEU 13 SER 14 ASP 15 GLY 16 GLN 17 SER 18 VAL 19 SER 20 VAL 21 SER 22 VAL 23 SER 24 GLY 25 ALA 26 ALA 27 ALA 28 GLY 29 GLU 30 THR 31 TYR 32 TYR 33 ILE 34 ALA 35 GLN 36 CYS 37 ALA 38 PRO 39 VAL 40 GLY 41 GLY 42 GLN 43 ASP 44 ALA 45 CYS 46 ASN 47 PRO 48 ALA 49 THR 50 ALA 51 THR 52 SER 53 PHE 54 THR 55 THR 56 ASP 57 ALA 58 SER 59 GLY 60 ALA 61 ALA 62 SER 63 PHE 64 SER 65 PHE 66 VAL 67 VAL 68 ARG 69 LYS 70 SER 71 TYR 72 THR 73 GLY 74 SER 75 THR 76 PRO 77 GLU 78 GLY 79 THR 80 PRO 81 VAL 82 GLY 83 SER 84 VAL 85 ASP 86 CYS 87 ALA 88 THR 89 ALA 90 ALA 91 CYS 92 ASN 93 LEU 94 GLY 95 ALA 96 GLY 97 ASN 98 SER 99 GLY 100 LEU 101 ASP 102 LEU 103 GLY 104 HIS 105 VAL 106 ALA 107 LEU 108 THR 109 PHE 110 GLY 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 1HZK "A Chain A, Solution Structures Of C-1027Apoprotein And Its Complex With The AromatizedChromophore" 100.00 110 100 100 2e-57 PDB 1HZL "A Chain A, Solution Structures Of C-1027Apoprotein And Its Complex With The AromatizedChromophore" 100.00 110 100 100 2e-57 PDB 1J48 "A Chain A, Crystal Structure Of Apo-C1027" 100.00 110 100 100 2e-57 DBJ BAA01609.1 "C-1027 apoprotein precursor [Streptomycesglobisporus]" 76.92 143 100 100 2e-57 DBJ BAA02014.1 "actinoxanthin preapoprotein [Streptomycesglobisporus]" 76.92 143 98 98 4e-56 GenBank AAL06658.1 "C-1027 apoprotein [Streptomycesglobisporus]" 76.92 143 100 100 2e-57 PIR YMSMCG "actinoxanthin precursor [validated] -Streptomyces globisporus" 76.92 143 100 100 2e-57 PRF 1901206A "antitumor antibiotic apoprotein C1027" 76.92 143 100 100 2e-57 SWISS-PROT Q06110 "CAGA_STRGL Antitumor antibiotic C-1027apoprotein precursor (C-1027-AG)" 76.92 143 100 100 2e-57 SWISS-PROT P01551 "ATXA_STRGL Actinoxanthin precursor (AXN)" 76.92 143 98 98 4e-56 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _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 "C-1027 apoprotein" 36 CYS SG "C-1027 apoprotein" 45 CYS SG single disulfide "C-1027 apoprotein" 86 CYS SG "C-1027 apoprotein" 91 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 _Strain $C-1027_apoprotein 'Streptomyces globisporus' 1908 Eubacteria . Streptomyces globisporus C-1027 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 $C-1027_apoprotein 'purified from the natural source' . . . . . 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 $C-1027_apoprotein . mM 6.6 7.6 . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AM _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; COSY HOHAHA NOESY ; save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.0 0.1 n/a temperature 303 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details ; Chemical shifts are expressed relative to DSS and measured with respect to the water resonance that has a chemical shift of 4.71ppm at 303K and pH5.0. ; loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . . 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_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "C-1027 apoprotein" 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 ALA HA H 4.43 0.01 1 2 1 ALA HB H 1.57 0.01 1 3 2 PRO HA H 4.78 0.01 1 4 2 PRO HB2 H 1.87 0.01 1 5 2 PRO HB3 H 1.98 0.01 1 6 2 PRO HG2 H 2.03 0.01 2 7 2 PRO HG3 H 2.14 0.01 2 8 2 PRO HD2 H 3.67 0.01 2 9 2 PRO HD3 H 3.79 0.01 2 10 3 ALA H H 9.04 0.01 1 11 3 ALA HA H 4.74 0.01 1 12 3 ALA HB H 1.32 0.01 1 13 4 PHE H H 8.25 0.01 1 14 4 PHE HA H 5.35 0.01 1 15 4 PHE HB2 H 2.84 0.01 1 16 4 PHE HB3 H 2.84 0.01 1 17 4 PHE HD1 H 6.85 0.01 1 18 4 PHE HD2 H 6.85 0.01 1 19 4 PHE HE1 H 6.85 0.01 1 20 4 PHE HE2 H 6.85 0.01 1 21 4 PHE HZ H 6.45 0.01 1 22 5 SER H H 8.69 0.01 1 23 5 SER HA H 4.49 0.01 1 24 5 SER HB2 H 3.56 0.01 1 25 5 SER HB3 H 3.56 0.01 1 26 6 VAL H H 7.86 0.01 1 27 6 VAL HA H 4.46 0.01 1 28 6 VAL HB H 1.57 0.01 1 29 6 VAL HG1 H 0.40 0.01 1 30 6 VAL HG2 H 0.60 0.01 1 31 7 SER H H 8.66 0.01 1 32 7 SER HA H 4.82 0.01 1 33 7 SER HB2 H 3.55 0.01 2 34 7 SER HB3 H 3.61 0.01 2 35 8 PRO HA H 4.87 0.01 1 36 8 PRO HB2 H 2.23 0.01 2 37 8 PRO HB3 H 2.52 0.01 2 38 8 PRO HG2 H 1.79 0.01 2 39 8 PRO HG3 H 1.97 0.01 2 40 8 PRO HD2 H 3.58 0.01 2 41 8 PRO HD3 H 3.69 0.01 2 42 9 ALA H H 8.14 0.01 1 43 9 ALA HA H 4.54 0.01 1 44 9 ALA HB H 1.39 0.01 1 45 10 SER H H 7.41 0.01 1 46 10 SER HA H 5.40 0.01 1 47 10 SER HB2 H 3.73 0.01 1 48 10 SER HB3 H 3.73 0.01 1 49 11 GLY H H 7.89 0.01 1 50 11 GLY HA2 H 3.75 0.01 2 51 11 GLY HA3 H 3.79 0.01 2 52 12 LEU H H 7.80 0.01 1 53 12 LEU HA H 4.30 0.01 1 54 12 LEU HB2 H 0.50 0.01 1 55 12 LEU HB3 H 0.50 0.01 1 56 12 LEU HG H 0.96 0.01 1 57 12 LEU HD1 H 0.21 0.01 1 58 12 LEU HD2 H 0.38 0.01 1 59 13 SER H H 8.58 0.01 1 60 13 SER HA H 5.00 0.01 1 61 13 SER HB2 H 3.82 0.01 2 62 13 SER HB3 H 3.94 0.01 2 63 14 ASP H H 9.20 0.01 1 64 14 ASP HA H 4.42 0.01 1 65 14 ASP HB2 H 2.74 0.01 1 66 14 ASP HB3 H 2.74 0.01 1 67 15 GLY H H 8.92 0.01 1 68 15 GLY HA2 H 3.47 0.01 1 69 15 GLY HA3 H 4.22 0.01 1 70 16 GLN H H 7.68 0.01 1 71 16 GLN HA H 4.19 0.01 1 72 16 GLN HB2 H 1.92 0.01 1 73 16 GLN HB3 H 1.92 0.01 1 74 16 GLN HG2 H 2.35 0.01 1 75 16 GLN HG3 H 2.35 0.01 1 76 16 GLN HE21 H 6.82 0.01 2 77 16 GLN HE22 H 7.56 0.01 2 78 17 SER H H 8.53 0.01 1 79 17 SER HA H 5.17 0.01 1 80 17 SER HB2 H 3.78 0.01 1 81 17 SER HB3 H 3.78 0.01 1 82 18 VAL H H 9.42 0.01 1 83 18 VAL HA H 4.76 0.01 1 84 18 VAL HB H 2.11 0.01 1 85 18 VAL HG1 H 0.88 0.01 1 86 18 VAL HG2 H 0.83 0.01 1 87 19 SER H H 8.47 0.01 1 88 19 SER HA H 4.64 0.01 1 89 19 SER HB2 H 3.83 0.01 1 90 19 SER HB3 H 3.83 0.01 1 91 20 VAL H H 8.94 0.01 1 92 20 VAL HA H 4.29 0.01 1 93 20 VAL HB H 0.41 0.01 1 94 20 VAL HG1 H 0.21 0.01 1 95 20 VAL HG2 H 0.41 0.01 1 96 21 SER H H 8.51 0.01 1 97 21 SER HA H 5.00 0.01 1 98 21 SER HB2 H 3.53 0.01 2 99 21 SER HB3 H 3.63 0.01 2 100 22 VAL H H 9.00 0.01 1 101 22 VAL HA H 5.17 0.01 1 102 22 VAL HB H 1.89 0.01 1 103 22 VAL HG1 H 0.88 0.01 2 104 22 VAL HG2 H 0.91 0.01 2 105 23 SER H H 8.90 0.01 1 106 23 SER HA H 4.90 0.01 1 107 23 SER HB2 H 3.86 0.01 1 108 23 SER HB3 H 3.86 0.01 1 109 24 GLY H H 9.33 0.01 1 110 24 GLY HA2 H 3.94 0.01 1 111 24 GLY HA3 H 3.94 0.01 1 112 25 ALA H H 8.41 0.01 1 113 25 ALA HA H 4.41 0.01 1 114 25 ALA HB H 1.29 0.01 1 115 26 ALA H H 7.50 0.01 1 116 26 ALA HA H 4.35 0.01 1 117 26 ALA HB H 1.35 0.01 1 118 27 ALA H H 8.63 0.01 1 119 27 ALA HA H 4.25 0.01 1 120 27 ALA HB H 1.37 0.01 1 121 28 GLY H H 7.44 0.01 1 122 28 GLY HA2 H 3.91 0.01 1 123 28 GLY HA3 H 3.71 0.01 1 124 29 GLU H H 7.39 0.01 1 125 29 GLU HA H 4.47 0.01 1 126 29 GLU HB2 H 1.46 0.01 2 127 29 GLU HB3 H 1.48 0.01 2 128 29 GLU HG2 H 1.81 0.01 2 129 29 GLU HG3 H 1.92 0.01 2 130 30 THR H H 8.35 0.01 1 131 30 THR HA H 4.78 0.01 1 132 30 THR HB H 3.60 0.01 1 133 30 THR HG2 H 0.83 0.01 1 134 31 TYR H H 8.72 0.01 1 135 31 TYR HA H 4.18 0.01 1 136 31 TYR HB2 H 1.07 0.01 2 137 31 TYR HB3 H 2.17 0.01 2 138 31 TYR HD1 H 6.48 0.01 1 139 31 TYR HD2 H 6.48 0.01 1 140 31 TYR HE1 H 6.74 0.01 1 141 31 TYR HE2 H 6.74 0.01 1 142 32 TYR H H 8.53 0.01 1 143 32 TYR HA H 5.15 0.01 1 144 32 TYR HB2 H 2.91 0.01 2 145 32 TYR HB3 H 3.26 0.01 2 146 32 TYR HD1 H 7.18 0.01 1 147 32 TYR HD2 H 7.18 0.01 1 148 32 TYR HE1 H 6.75 0.01 1 149 32 TYR HE2 H 6.75 0.01 1 150 33 ILE H H 9.05 0.01 1 151 33 ILE HA H 5.69 0.01 1 152 33 ILE HB H 1.87 0.01 1 153 33 ILE HG12 H 0.71 0.01 2 154 33 ILE HG13 H 1.69 0.01 2 155 33 ILE HG2 H 1.25 0.01 1 156 33 ILE HD1 H 0.81 0.01 1 157 34 ALA H H 8.11 0.01 1 158 34 ALA HA H 4.93 0.01 1 159 34 ALA HB H 1.43 0.01 1 160 35 GLN H H 10.24 0.01 1 161 35 GLN HA H 5.38 0.01 1 162 35 GLN HB2 H 2.02 0.01 1 163 35 GLN HB3 H 2.02 0.01 1 164 35 GLN HG2 H 2.36 0.01 2 165 35 GLN HG3 H 2.48 0.01 2 166 35 GLN HE21 H 5.91 0.01 2 167 35 GLN HE22 H 9.37 0.01 2 168 36 CYS H H 8.81 0.01 1 169 36 CYS HA H 5.59 0.01 1 170 36 CYS HB2 H 2.69 0.01 2 171 36 CYS HB3 H 3.26 0.01 2 172 37 ALA H H 8.06 0.01 1 173 37 ALA HA H 4.96 0.01 1 174 37 ALA HB H 1.32 0.01 1 175 38 PRO HA H 5.05 0.01 1 176 38 PRO HB2 H 2.00 0.01 1 177 38 PRO HB3 H 2.08 0.01 1 178 38 PRO HG2 H 2.06 0.01 2 179 38 PRO HG3 H 2.35 0.01 2 180 38 PRO HD2 H 3.68 0.01 2 181 38 PRO HD3 H 3.88 0.01 2 182 39 VAL H H 9.01 0.01 1 183 39 VAL HA H 4.25 0.01 1 184 39 VAL HB H 1.75 0.01 1 185 39 VAL HG1 H 0.84 0.01 2 186 39 VAL HG2 H 0.88 0.01 2 187 40 GLY H H 9.05 0.01 1 188 40 GLY HA2 H 3.87 0.01 1 189 40 GLY HA3 H 3.87 0.01 1 190 41 GLY H H 8.64 0.01 1 191 41 GLY HA2 H 3.74 0.01 2 192 41 GLY HA3 H 4.13 0.01 2 193 42 GLN H H 7.73 0.01 1 194 42 GLN HA H 4.68 0.01 1 195 42 GLN HB2 H 1.97 0.01 1 196 42 GLN HB3 H 1.97 0.01 1 197 42 GLN HG2 H 2.30 0.01 1 198 42 GLN HG3 H 2.30 0.01 1 199 43 ASP H H 8.66 0.01 1 200 43 ASP HA H 4.82 0.01 1 201 43 ASP HB2 H 2.56 0.01 2 202 43 ASP HB3 H 2.64 0.01 2 203 44 ALA H H 8.94 0.01 1 204 44 ALA HA H 4.46 0.01 1 205 44 ALA HB H 1.32 0.01 1 206 45 CYS H H 9.49 0.01 1 207 45 CYS HA H 6.01 0.01 1 208 45 CYS HB2 H 2.82 0.01 2 209 45 CYS HB3 H 3.05 0.01 2 210 46 ASN H H 8.34 0.01 1 211 46 ASN HA H 4.97 0.01 1 212 46 ASN HB2 H 0.99 0.01 2 213 46 ASN HB3 H 3.02 0.01 2 214 46 ASN HD21 H 6.50 0.01 2 215 46 ASN HD22 H 7.65 0.01 2 216 47 PRO HA H 4.46 0.01 1 217 47 PRO HB2 H 2.06 0.01 2 218 47 PRO HB3 H 2.35 0.01 2 219 47 PRO HG2 H 2.19 0.01 1 220 47 PRO HG3 H 2.19 0.01 1 221 47 PRO HD2 H 4.43 0.01 2 222 47 PRO HD3 H 4.76 0.01 2 223 48 ALA H H 7.08 0.01 1 224 48 ALA HA H 4.26 0.01 1 225 48 ALA HB H 1.56 0.01 1 226 49 THR H H 6.64 0.01 1 227 49 THR HA H 4.30 0.01 1 228 49 THR HB H 4.00 0.01 1 229 49 THR HG1 H 6.03 0.01 1 230 49 THR HG2 H 0.98 0.01 1 231 50 ALA H H 6.72 0.01 1 232 50 ALA HA H 4.90 0.01 1 233 50 ALA HB H 1.59 0.01 1 234 51 THR H H 8.79 0.01 1 235 51 THR HA H 4.99 0.01 1 236 51 THR HB H 4.21 0.01 1 237 51 THR HG2 H 1.32 0.01 1 238 52 SER H H 8.64 0.01 1 239 52 SER HA H 5.70 0.01 1 240 52 SER HB2 H 3.54 0.01 2 241 52 SER HB3 H 3.68 0.01 2 242 53 PHE H H 8.81 0.01 1 243 53 PHE HA H 4.90 0.01 1 244 53 PHE HB2 H 2.35 0.01 2 245 53 PHE HB3 H 2.71 0.01 2 246 53 PHE HD1 H 6.71 0.01 1 247 53 PHE HD2 H 6.71 0.01 1 248 53 PHE HE1 H 6.82 0.01 1 249 53 PHE HE2 H 6.82 0.01 1 250 53 PHE HZ H 6.61 0.01 1 251 54 THR H H 8.59 0.01 1 252 54 THR HA H 5.50 0.01 1 253 54 THR HB H 3.82 0.01 1 254 54 THR HG2 H 1.12 0.01 1 255 55 THR H H 8.93 0.01 1 256 55 THR HA H 4.58 0.01 1 257 55 THR HB H 4.48 0.01 1 258 55 THR HG1 H 6.18 0.01 1 259 55 THR HG2 H 1.26 0.01 1 260 56 ASP H H 9.05 0.01 1 261 56 ASP HA H 4.74 0.01 1 262 56 ASP HB2 H 2.98 0.01 2 263 56 ASP HB3 H 3.52 0.01 2 264 57 ALA H H 8.28 0.01 1 265 57 ALA HA H 4.25 0.01 1 266 57 ALA HB H 1.51 0.01 1 267 58 SER H H 8.73 0.01 1 268 58 SER HA H 4.72 0.01 1 269 58 SER HB2 H 3.97 0.01 2 270 58 SER HB3 H 4.08 0.01 2 271 59 GLY H H 8.43 0.01 1 272 59 GLY HA2 H 4.27 0.01 1 273 59 GLY HA3 H 3.36 0.01 1 274 60 ALA H H 8.05 0.01 1 275 60 ALA HA H 5.26 0.01 1 276 60 ALA HB H 1.53 0.01 1 277 61 ALA H H 8.58 0.01 1 278 61 ALA HA H 4.73 0.01 1 279 61 ALA HB H 1.48 0.01 1 280 62 SER H H 8.64 0.01 1 281 62 SER HA H 5.28 0.01 1 282 62 SER HB2 H 3.81 0.01 1 283 62 SER HB3 H 3.81 0.01 1 284 63 PHE H H 8.20 0.01 1 285 63 PHE HA H 4.99 0.01 1 286 63 PHE HB2 H 3.27 0.01 2 287 63 PHE HB3 H 3.48 0.01 2 288 63 PHE HD1 H 6.95 0.01 1 289 63 PHE HD2 H 6.95 0.01 1 290 63 PHE HE1 H 6.27 0.01 1 291 63 PHE HE2 H 6.27 0.01 1 292 63 PHE HZ H 6.27 0.01 1 293 64 SER H H 8.71 0.01 1 294 64 SER HA H 5.66 0.01 1 295 64 SER HB2 H 3.80 0.01 2 296 64 SER HB3 H 3.85 0.01 2 297 65 PHE H H 9.05 0.01 1 298 65 PHE HA H 4.66 0.01 1 299 65 PHE HB2 H 2.71 0.01 2 300 65 PHE HB3 H 2.77 0.01 2 301 65 PHE HD1 H 7.03 0.01 1 302 65 PHE HD2 H 7.03 0.01 1 303 65 PHE HE1 H 7.35 0.01 1 304 65 PHE HE2 H 7.35 0.01 1 305 65 PHE HZ H 7.19 0.01 1 306 66 VAL H H 8.10 0.01 1 307 66 VAL HA H 4.44 0.01 1 308 66 VAL HB H 1.74 0.01 1 309 66 VAL HG1 H 0.65 0.01 1 310 66 VAL HG2 H 0.84 0.01 1 311 67 VAL H H 8.54 0.01 1 312 67 VAL HA H 4.62 0.01 1 313 67 VAL HB H 2.26 0.01 1 314 67 VAL HG1 H 1.14 0.01 1 315 67 VAL HG2 H 1.27 0.01 1 316 68 ARG H H 8.60 0.01 1 317 68 ARG HA H 5.11 0.01 1 318 68 ARG HB2 H 1.53 0.01 2 319 68 ARG HB3 H 2.17 0.01 2 320 68 ARG HG2 H 1.41 0.01 2 321 68 ARG HG3 H 1.86 0.01 2 322 68 ARG HD2 H 3.23 0.01 2 323 68 ARG HD3 H 3.34 0.01 2 324 68 ARG HE H 8.35 0.01 1 325 69 LYS H H 9.95 0.01 1 326 69 LYS HA H 2.26 0.01 1 327 69 LYS HB2 H 1.65 0.01 1 328 69 LYS HB3 H 1.65 0.01 1 329 69 LYS HG2 H 0.68 0.01 2 330 69 LYS HG3 H 1.22 0.01 2 331 69 LYS HD2 H 1.63 0.01 1 332 69 LYS HD3 H 1.63 0.01 1 333 69 LYS HE2 H 2.92 0.01 1 334 69 LYS HE3 H 2.92 0.01 1 335 70 SER H H 7.13 0.01 1 336 70 SER HA H 5.30 0.01 1 337 70 SER HB2 H 3.64 0.01 2 338 70 SER HB3 H 3.73 0.01 2 339 71 TYR H H 8.22 0.01 1 340 71 TYR HA H 4.84 0.01 1 341 71 TYR HB2 H 2.82 0.01 2 342 71 TYR HB3 H 3.05 0.01 2 343 71 TYR HD1 H 6.48 0.01 1 344 71 TYR HD2 H 6.48 0.01 1 345 71 TYR HE1 H 6.48 0.01 1 346 71 TYR HE2 H 6.48 0.01 1 347 71 TYR HH H 7.68 0.01 1 348 72 THR H H 8.79 0.01 1 349 72 THR HA H 4.31 0.01 1 350 72 THR HB H 4.17 0.01 1 351 72 THR HG2 H 1.22 0.01 1 352 73 GLY H H 9.12 0.01 1 353 73 GLY HA2 H 5.05 0.01 1 354 73 GLY HA3 H 3.36 0.01 1 355 74 SER H H 9.41 0.01 1 356 74 SER HA H 5.50 0.01 1 357 74 SER HB2 H 3.60 0.01 2 358 74 SER HB3 H 3.70 0.01 2 359 75 THR H H 9.51 0.01 1 360 75 THR HA H 5.54 0.01 1 361 75 THR HB H 4.95 0.01 1 362 75 THR HG2 H 1.39 0.01 1 363 76 PRO HA H 4.29 0.01 1 364 76 PRO HB2 H 1.82 0.01 2 365 76 PRO HB3 H 2.33 0.01 2 366 76 PRO HG2 H 2.05 0.01 2 367 76 PRO HG3 H 2.24 0.01 2 368 76 PRO HD2 H 4.00 0.01 2 369 76 PRO HD3 H 4.16 0.01 2 370 77 GLU H H 7.76 0.01 1 371 77 GLU HA H 4.28 0.01 1 372 77 GLU HB2 H 1.99 0.01 2 373 77 GLU HB3 H 2.16 0.01 2 374 77 GLU HG2 H 2.28 0.01 2 375 77 GLU HG3 H 2.44 0.01 2 376 78 GLY H H 8.40 0.01 1 377 78 GLY HA2 H 3.67 0.01 2 378 78 GLY HA3 H 4.37 0.01 2 379 79 THR H H 7.80 0.01 1 380 79 THR HA H 4.61 0.01 1 381 79 THR HB H 4.23 0.01 1 382 79 THR HG2 H 1.29 0.01 1 383 80 PRO HA H 4.69 0.01 1 384 80 PRO HB2 H 2.36 0.01 1 385 80 PRO HB3 H 2.36 0.01 1 386 80 PRO HG2 H 2.03 0.01 2 387 80 PRO HG3 H 2.20 0.01 2 388 80 PRO HD2 H 3.81 0.01 2 389 80 PRO HD3 H 4.20 0.01 2 390 81 VAL H H 8.59 0.01 1 391 81 VAL HA H 4.27 0.01 1 392 81 VAL HB H 1.84 0.01 1 393 81 VAL HG1 H 0.81 0.01 1 394 81 VAL HG2 H 0.81 0.01 1 395 82 GLY H H 7.57 0.01 1 396 82 GLY HA2 H 3.91 0.01 1 397 82 GLY HA3 H 4.43 0.01 1 398 83 SER H H 8.54 0.01 1 399 83 SER HA H 4.40 0.01 1 400 83 SER HB2 H 3.71 0.01 1 401 83 SER HB3 H 3.71 0.01 1 402 84 VAL H H 8.71 0.01 1 403 84 VAL HA H 3.68 0.01 1 404 84 VAL HB H 0.41 0.01 1 405 84 VAL HG1 H 0.46 0.01 1 406 84 VAL HG2 H 0.53 0.01 1 407 85 ASP H H 8.25 0.01 1 408 85 ASP HA H 4.87 0.01 1 409 85 ASP HB2 H 2.40 0.01 2 410 85 ASP HB3 H 2.93 0.01 2 411 86 CYS H H 9.50 0.01 1 412 86 CYS HA H 4.87 0.01 1 413 86 CYS HB2 H 2.46 0.01 2 414 86 CYS HB3 H 3.84 0.01 2 415 87 ALA H H 8.98 0.01 1 416 87 ALA HA H 4.61 0.01 1 417 87 ALA HB H 1.51 0.01 1 418 88 THR H H 7.67 0.01 1 419 88 THR HA H 4.54 0.01 1 420 88 THR HB H 4.30 0.01 1 421 88 THR HG2 H 1.17 0.01 1 422 89 ALA H H 8.51 0.01 1 423 89 ALA HA H 4.56 0.01 1 424 89 ALA HB H 1.25 0.01 1 425 90 ALA H H 8.63 0.01 1 426 90 ALA HA H 4.78 0.01 1 427 90 ALA HB H 1.38 0.01 1 428 91 CYS H H 9.25 0.01 1 429 91 CYS HA H 5.23 0.01 1 430 91 CYS HB2 H 3.22 0.01 2 431 91 CYS HB3 H 4.02 0.01 2 432 92 ASN H H 9.91 0.01 1 433 92 ASN HA H 5.55 0.01 1 434 92 ASN HB2 H 2.41 0.01 2 435 92 ASN HB3 H 2.69 0.01 2 436 92 ASN HD21 H 7.65 0.01 1 437 92 ASN HD22 H 7.17 0.01 1 438 93 LEU H H 8.82 0.01 1 439 93 LEU HA H 5.07 0.01 1 440 93 LEU HB2 H 1.48 0.01 1 441 93 LEU HB3 H 1.48 0.01 1 442 93 LEU HG H 1.37 0.01 1 443 93 LEU HD1 H 0.23 0.01 1 444 93 LEU HD2 H 0.42 0.01 1 445 94 GLY H H 8.09 0.01 1 446 94 GLY HA2 H 5.00 0.01 1 447 94 GLY HA3 H 3.42 0.01 1 448 95 ALA H H 7.28 0.01 1 449 95 ALA HA H 5.90 0.01 1 450 95 ALA HB H 0.82 0.01 1 451 96 GLY H H 8.47 0.01 1 452 96 GLY HA2 H 4.95 0.01 1 453 96 GLY HA3 H 4.20 0.01 1 454 97 ASN H H 9.36 0.01 1 455 97 ASN HA H 5.02 0.01 1 456 97 ASN HB2 H 3.17 0.01 2 457 97 ASN HB3 H 3.54 0.01 2 458 97 ASN HD21 H 6.75 0.01 1 459 97 ASN HD22 H 6.27 0.01 1 460 98 SER H H 8.57 0.01 1 461 98 SER HA H 4.14 0.01 1 462 98 SER HB2 H 3.92 0.01 1 463 98 SER HB3 H 3.92 0.01 1 464 99 GLY H H 8.03 0.01 1 465 99 GLY HA2 H 3.75 0.01 2 466 99 GLY HA3 H 4.30 0.01 2 467 100 LEU H H 7.73 0.01 1 468 100 LEU HA H 4.52 0.01 1 469 100 LEU HB2 H 1.69 0.01 2 470 100 LEU HB3 H 1.84 0.01 2 471 100 LEU HG H 1.38 0.01 1 472 100 LEU HD1 H 0.93 0.01 1 473 100 LEU HD2 H 1.01 0.01 1 474 101 ASP H H 8.64 0.01 1 475 101 ASP HA H 4.99 0.01 1 476 101 ASP HB2 H 2.71 0.01 2 477 101 ASP HB3 H 2.86 0.01 2 478 102 LEU H H 8.59 0.01 1 479 102 LEU HA H 4.10 0.01 1 480 102 LEU HB2 H 1.08 0.01 2 481 102 LEU HB3 H 1.28 0.01 2 482 102 LEU HG H 1.21 0.01 1 483 102 LEU HD1 H 0.15 0.01 1 484 102 LEU HD2 H 0.52 0.01 1 485 103 GLY H H 7.87 0.01 1 486 103 GLY HA2 H 3.76 0.01 1 487 103 GLY HA3 H 4.46 0.01 1 488 104 HIS H H 8.16 0.01 1 489 104 HIS HA H 5.55 0.01 1 490 104 HIS HB2 H 2.87 0.01 2 491 104 HIS HB3 H 2.93 0.01 2 492 104 HIS HD2 H 7.24 0.01 1 493 104 HIS HE1 H 8.66 0.01 1 494 105 VAL H H 9.31 0.01 1 495 105 VAL HA H 4.28 0.01 1 496 105 VAL HB H 1.73 0.01 1 497 105 VAL HG1 H 0.93 0.01 1 498 105 VAL HG2 H 0.68 0.01 1 499 106 ALA H H 8.53 0.01 1 500 106 ALA HA H 4.32 0.01 1 501 106 ALA HB H 1.48 0.01 1 502 107 LEU H H 8.02 0.01 1 503 107 LEU HA H 5.21 0.01 1 504 107 LEU HB2 H 1.09 0.01 2 505 107 LEU HB3 H 1.64 0.01 2 506 107 LEU HG H 1.83 0.01 1 507 107 LEU HD1 H 0.85 0.01 1 508 107 LEU HD2 H 0.75 0.01 1 509 108 THR H H 8.22 0.01 1 510 108 THR HA H 4.96 0.01 1 511 108 THR HB H 4.13 0.01 1 512 108 THR HG2 H 1.34 0.01 1 513 109 PHE H H 9.21 0.01 1 514 109 PHE HA H 4.55 0.01 1 515 109 PHE HB2 H 2.71 0.01 2 516 109 PHE HB3 H 3.11 0.01 2 517 109 PHE HD1 H 7.01 0.01 1 518 109 PHE HD2 H 7.01 0.01 1 519 109 PHE HE1 H 6.94 0.01 1 520 109 PHE HE2 H 6.94 0.01 1 521 109 PHE HZ H 6.85 0.01 1 522 110 GLY H H 8.70 0.01 1 523 110 GLY HA2 H 3.91 0.01 1 524 110 GLY HA3 H 3.91 0.01 1 stop_ save_