data_4922 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C and 15N chemical shift assignments for unfolded apoplastocyanin ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bai Yawen . . 2 Chung John . . 3 Dyson Jane . . 4 Wright Peter E. . stop_ _BMRB_accession_number 4922 _BMRB_flat_file_name bmr4922.str _Entry_type new _Submission_date 2000-12-13 _Accession_date 2000-12-13 _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' 290 '13C chemical shifts' 270 '15N chemical shifts' 92 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Structural and Dynamic Characterization of an Unfolded State of Poplar Apo-plastocyanin Formed under Non-denaturing Conditions ; _Citation_status published _Citation_type journal _MEDLINE_UI_code 21216433 _PubMed_ID 11316886 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bai Yawen . . 2 Chung John . . 3 Dyson "H. Jane" . . 4 Wright Peter E. . stop_ _Journal_abbreviation "Protein Sci." _Journal_name_full "Protein Science" _Journal_volume 10 _Journal_issue 5 _Page_first 1056 _Page_last 1066 _Year 2001 loop_ _Keyword plastocyanin "unfolded protein" stop_ save_ ################################## # Molecular system description # ################################## save_system_Pc _Saveframe_category molecular_system _Mol_system_name "unfolded apoplastocyanin" _Abbreviation_common Pc loop_ _Mol_system_component_name _Mol_label "unfolded apo-Pc" $Pc stop_ _System_physical_state denatured _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' save_ ######################## # Monomeric polymers # ######################## save_Pc _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "unfolded apo-plastocyanin" _Name_variant . _Abbreviation_common Pc _Mol_thiol_state 'all free' ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; IDVLLGADDGSLAFVPSEFS ISPGEKIVFKNNAGFPHNIV FDEDSIPSGVDASKISMSEE DLLNAKGETFEVALSNKGEY SFYCSPHQGAGMVGKVTVN ; loop_ _Residue_seq_code _Residue_label 1 ILE 2 ASP 3 VAL 4 LEU 5 LEU 6 GLY 7 ALA 8 ASP 9 ASP 10 GLY 11 SER 12 LEU 13 ALA 14 PHE 15 VAL 16 PRO 17 SER 18 GLU 19 PHE 20 SER 21 ILE 22 SER 23 PRO 24 GLY 25 GLU 26 LYS 27 ILE 28 VAL 29 PHE 30 LYS 31 ASN 32 ASN 33 ALA 34 GLY 35 PHE 36 PRO 37 HIS 38 ASN 39 ILE 40 VAL 41 PHE 42 ASP 43 GLU 44 ASP 45 SER 46 ILE 47 PRO 48 SER 49 GLY 50 VAL 51 ASP 52 ALA 53 SER 54 LYS 55 ILE 56 SER 57 MET 58 SER 59 GLU 60 GLU 61 ASP 62 LEU 63 LEU 64 ASN 65 ALA 66 LYS 67 GLY 68 GLU 69 THR 70 PHE 71 GLU 72 VAL 73 ALA 74 LEU 75 SER 76 ASN 77 LYS 78 GLY 79 GLU 80 TYR 81 SER 82 PHE 83 TYR 84 CYS 85 SER 86 PRO 87 HIS 88 GLN 89 GLY 90 ALA 91 GLY 92 MET 93 VAL 94 GLY 95 LYS 96 VAL 97 THR 98 VAL 99 ASN stop_ _Sequence_homology_query_date 2008-09-24 _Sequence_homology_query_revised_last_date 2008-09-24 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 4019 "plastocyanin peptide" 100.00 99 100.00 100.00 9.64e-50 PDB 1PLC "Accuracy And Precision In Protein Crystal Structure Analysis: Restrained Least-Squares Refinement Of The Crystal Structure Of Poplar Plastocyanin At 1.33 Angstroms Resolution" 100.00 99 100.00 100.00 9.64e-50 PDB 1PNC "Accuracy And Precision In Protein Crystal Structure Analysis: Two Independent Refinements Of The Structure Of Poplar Plastocyanin At 173k" 100.00 99 100.00 100.00 9.64e-50 PDB 1PND "Accuracy And Precision In Protein Crystal Structure Analysis: Two Independent Refinements Of The Structure Of Poplar Plastocyanin At 173k" 100.00 99 100.00 100.00 9.64e-50 PDB 1TKW "The Transient Complex Of Poplar Plastocyanin With Turnip Cytochrome F Determined With Paramagnetic Nmr" 100.00 99 100.00 100.00 9.64e-50 PDB 2PCY "The Crystal Structure Of Poplar Apoplastocyanin At 1.8- Angstroms Resolution. The Geometry Of The Copper-Binding Site Is Created By The Polypeptide" 100.00 99 100.00 100.00 9.64e-50 PDB 3PCY "The Crystal Structure Of Mercury-Substituted Poplar Plastocyanin At 1.9-Angstroms Resolution" 100.00 99 100.00 100.00 9.64e-50 PDB 4PCY "Crystal Structure Analyses Of Reduced (Cui) Poplar Plastocyanin At Six Ph Values" 100.00 99 100.00 100.00 9.64e-50 PDB 5PCY "Crystal Structure Analyses Of Reduced (Cui) Poplar Plastocyanin At Six Ph Values" 100.00 99 100.00 100.00 9.64e-50 PDB 6PCY "Crystal Structure Analyses Of Reduced (Cui) Poplar Plastocyanin At Six Ph Values" 100.00 99 100.00 100.00 9.64e-50 EMBL CAA90564 "plastocyanin a [Populus nigra]" 100.00 168 100.00 100.00 1.05e-51 GenBank ABK96770 "unknown [Populus trichocarpa x Populus deltoides]" 100.00 168 98.99 98.99 6.09e-51 SWISS-PROT P00299 "Plastocyanin A, chloroplast precursor" 100.00 168 100.00 100.00 1.05e-51 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Pc poplar 3691 Eukaryota Viridiplantae Populus nigra 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 $Pc '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 _Isotopic_labeling $Pc 2.0 mM [U-15N] KH2PO4 5 mM . EDTA 50 uM . beta-mercaptoethanol 5 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Pc 1.5 mM "[U-15N; U-13C]" KH2PO4 5 mM . EDTA 50 uM . beta-mercaptoethanol 5 mM . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Pc 0.5 mM "[U-15N; U-13C]" KH2PO4 5 mM . EDTA 50 uM . beta-mercaptoethanol 5 mM . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Pc 0.1 mM . KH2PO4 5 mM . EDTA 50 uM . beta-mercaptoethanol 5 mM . stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Saveframe_category software _Name FELIX loop_ _Task "Fourier transformation" analysis stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Details ; 15N NOESY-HSQC C(CO)NH-TOCSY CBCA(CO)NH TOCSY-HSQC HNCACB HNCA HNCO (HA)CO(CA)NH(particularly useful for unfolded proteins) ; save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details ; unfolded apo-Pc can only be generated under non-denaturing conditions in the absence of salt. Therefore it is necessary for the ionic strength to be exceedingly low. The solution conditions are 5 mM KH2PO4, 50 microM EDTA and 5 mM beta-mercaptoethanol ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.2 n/a temperature 308 1 K 'ionic strength' 5 . mM 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 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "unfolded apo-Pc" 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 ILE C C 172.05 0.05 1 2 2 ASP H H 7.94 0.05 1 3 2 ASP C C 173.65 0.05 1 4 2 ASP CA C 52.18 0.05 1 5 2 ASP CB C 39.49 0.05 1 6 2 ASP N N 121.10 0.05 1 7 3 VAL H H 8.16 0.05 1 8 3 VAL HA H 4.08 0.05 1 9 3 VAL C C 173.62 0.05 1 10 3 VAL CA C 60.20 0.05 1 11 3 VAL CB C 30.58 0.05 1 12 3 VAL N N 120.46 0.05 1 13 4 LEU H H 8.25 0.05 1 14 4 LEU HA H 4.38 0.05 1 15 4 LEU HB2 H 1.57 0.05 2 16 4 LEU C C 174.97 0.05 1 17 4 LEU CA C 52.90 0.05 1 18 4 LEU CB C 39.75 0.05 1 19 4 LEU N N 125.18 0.05 1 20 5 LEU H H 8.12 0.05 1 21 5 LEU HA H 4.28 0.05 1 22 5 LEU HB2 H 1.82 0.05 1 23 5 LEU HB3 H 1.54 0.05 1 24 5 LEU C C 175.69 0.05 1 25 5 LEU CA C 53.07 0.05 1 26 5 LEU CB C 40.26 0.05 1 27 5 LEU N N 122.96 0.05 1 28 6 GLY H H 8.32 0.05 1 29 6 GLY HA2 H 3.90 0.05 2 30 6 GLY C C 171.79 0.05 1 31 6 GLY CA C 43.18 0.05 1 32 6 GLY N N 109.16 0.05 1 33 7 ALA H H 8.05 0.05 1 34 7 ALA HA H 4.32 0.05 1 35 7 ALA HB H 1.34 0.05 1 36 7 ALA C C 175.46 0.05 1 37 7 ALA CA C 50.30 0.05 1 38 7 ALA CB C 17.34 0.05 1 39 7 ALA N N 123.01 0.05 1 40 8 ASP H H 8.29 0.05 1 41 8 ASP HA H 4.56 0.05 1 42 8 ASP HB2 H 2.66 0.05 2 43 8 ASP C C 174.10 0.05 1 44 8 ASP CA C 52.18 0.05 1 45 8 ASP CB C 38.98 0.05 1 46 8 ASP N N 118.79 0.05 1 47 9 ASP H H 8.12 0.05 1 48 9 ASP HA H 4.54 0.05 1 49 9 ASP HB2 H 2.93 0.05 1 50 9 ASP HB3 H 2.85 0.05 1 51 9 ASP C C 175.20 0.05 1 52 9 ASP CA C 52.20 0.05 1 53 9 ASP CB C 38.73 0.05 1 54 9 ASP N N 120.03 0.05 1 55 10 GLY H H 8.44 0.05 1 56 10 GLY HA2 H 3.95 0.05 2 57 10 GLY C C 172.89 0.05 1 58 10 GLY CA C 43.72 0.05 1 59 10 GLY N N 108.94 0.05 1 60 11 SER H H 8.15 0.05 1 61 11 SER HA H 4.33 0.05 1 62 11 SER HB2 H 3.84 0.05 2 63 11 SER C C 172.78 0.05 1 64 11 SER CA C 57.00 0.05 1 65 11 SER CB C 61.64 0.05 1 66 11 SER N N 115.31 0.05 1 67 12 LEU H H 8.08 0.05 1 68 12 LEU HA H 4.32 0.05 1 69 12 LEU HB2 H 1.57 0.05 2 70 12 LEU C C 174.88 0.05 1 71 12 LEU CA C 53.04 0.05 1 72 12 LEU CB C 40.00 0.05 1 73 12 LEU N N 122.72 0.05 1 74 13 ALA H H 7.97 0.05 1 75 13 ALA HA H 4.25 0.05 1 76 13 ALA HB H 1.28 0.05 1 77 13 ALA C C 174.95 0.05 1 78 13 ALA CA C 50.29 0.05 1 79 13 ALA CB C 17.09 0.05 1 80 13 ALA N N 123.41 0.05 1 81 14 PHE H H 7.94 0.05 1 82 14 PHE HA H 4.59 0.05 1 83 14 PHE HB2 H 2.98 0.05 2 84 14 PHE C C 172.89 0.05 1 85 14 PHE CA C 55.27 0.05 1 86 14 PHE CB C 37.71 0.05 1 87 14 PHE N N 118.63 0.05 1 88 15 VAL H H 7.89 0.05 1 89 15 VAL HA H 4.28 0.05 1 90 15 VAL HB H 1.95 0.05 1 91 15 VAL CA C 57.30 0.05 1 92 15 VAL CB C 30.63 0.05 1 93 15 VAL N N 124.26 0.05 1 94 16 PRO HA H 4.33 0.05 1 95 16 PRO HB2 H 1.92 0.05 1 96 16 PRO HB3 H 2.31 0.05 1 97 16 PRO C C 174.87 0.05 1 98 16 PRO CA C 61.16 0.05 1 99 16 PRO CB C 29.82 0.05 1 100 17 SER H H 8.26 0.05 1 101 17 SER HA H 4.33 0.05 1 102 17 SER HB2 H 3.83 0.05 2 103 17 SER C C 172.85 0.05 1 104 17 SER CA C 56.58 0.05 1 105 17 SER CB C 61.90 0.05 1 106 17 SER N N 115.20 0.05 1 107 18 GLU H H 8.43 0.05 1 108 18 GLU HA H 4.20 0.05 1 109 18 GLU HB2 H 1.83 0.05 1 110 18 GLU HB3 H 2.05 0.05 1 111 18 GLU C C 174.03 0.05 1 112 18 GLU CA C 54.90 0.05 1 113 18 GLU CB C 27.78 0.05 1 114 18 GLU N N 121.66 0.05 1 115 19 PHE H H 8.01 0.05 1 116 19 PHE HA H 4.66 0.05 1 117 19 PHE HB2 H 3.14 0.05 1 118 19 PHE HB3 H 2.93 0.05 1 119 19 PHE C C 173.50 0.05 1 120 19 PHE CA C 55.40 0.05 1 121 19 PHE CB C 36.95 0.05 1 122 19 PHE N N 119.20 0.05 1 123 20 SER H H 8.03 0.05 1 124 20 SER HA H 4.43 0.05 1 125 20 SER HB2 H 3.70 0.05 2 126 20 SER C C 171.92 0.05 1 127 20 SER CA C 56.06 0.05 1 128 20 SER CB C 61.90 0.05 1 129 20 SER N N 116.38 0.05 1 130 21 ILE H H 8.00 0.05 1 131 21 ILE HA H 4.22 0.05 1 132 21 ILE HB H 1.82 0.05 2 133 21 ILE C C 173.89 0.05 1 134 21 ILE CA C 58.87 0.05 1 135 21 ILE CB C 36.69 0.05 1 136 21 ILE N N 121.40 0.05 1 137 22 SER H H 8.35 0.05 1 138 22 SER HA H 4.74 0.05 1 139 22 SER HB2 H 3.81 0.05 2 140 22 SER CA C 54.12 0.05 1 141 22 SER CB C 61.36 0.05 1 142 22 SER N N 120.57 0.05 1 143 23 PRO HA H 4.39 0.05 1 144 23 PRO C C 175.60 0.05 1 145 23 PRO CA C 61.78 0.05 1 146 23 PRO CB C 29.56 0.05 1 147 24 GLY H H 8.32 0.05 1 148 24 GLY HA2 H 3.90 0.05 2 149 24 GLY C C 172.17 0.05 1 150 24 GLY CA C 43.20 0.05 1 151 24 GLY N N 108.21 0.05 1 152 25 GLU H H 8.01 0.05 1 153 25 GLU HA H 4.25 0.05 1 154 25 GLU HB2 H 2.22 0.05 1 155 25 GLU HB3 H 1.96 0.05 1 156 25 GLU C C 174.28 0.05 1 157 25 GLU CA C 54.32 0.05 1 158 25 GLU CB C 28.54 0.05 1 159 25 GLU N N 119.98 0.05 1 160 26 LYS H H 8.21 0.05 1 161 26 LYS HA H 4.28 0.05 1 162 26 LYS HB2 H 1.71 0.05 2 163 26 LYS C C 174.10 0.05 1 164 26 LYS CA C 54.18 0.05 1 165 26 LYS CB C 30.83 0.05 1 166 26 LYS N N 121.47 0.05 1 167 27 ILE H H 8.03 0.05 1 168 27 ILE HA H 4.08 0.05 1 169 27 ILE HB H 1.70 0.05 1 170 27 ILE C C 173.68 0.05 1 171 27 ILE CA C 58.85 0.05 1 172 27 ILE CB C 36.44 0.05 1 173 27 ILE N N 122.07 0.05 1 174 28 VAL H H 8.02 0.05 1 175 28 VAL HA H 4.06 0.05 1 176 28 VAL HB H 1.91 0.05 1 177 28 VAL C C 173.49 0.05 1 178 28 VAL CA C 59.85 0.05 1 179 28 VAL CB C 30.83 0.05 1 180 28 VAL N N 123.89 0.05 1 181 29 PHE H H 8.21 0.05 1 182 29 PHE HA H 4.63 0.05 1 183 29 PHE HB2 H 3.08 0.05 1 184 29 PHE HB3 H 2.89 0.05 1 185 29 PHE C C 173.51 0.05 1 186 29 PHE CA C 55.35 0.05 1 187 29 PHE CB C 37.45 0.05 1 188 29 PHE N N 123.66 0.05 1 189 30 LYS H H 8.19 0.05 1 190 30 LYS HA H 4.14 0.05 1 191 30 LYS HB2 H 1.67 0.05 2 192 30 LYS C C 173.76 0.05 1 193 30 LYS CA C 54.10 0.05 1 194 30 LYS CB C 31.34 0.05 1 195 30 LYS N N 122.45 0.05 1 196 31 ASN H H 8.36 0.05 1 197 31 ASN HA H 4.60 0.05 1 198 31 ASN HB2 H 2.71 0.05 2 199 31 ASN CA C 51.71 0.05 1 200 31 ASN CB C 36.44 0.05 1 201 31 ASN N N 119.24 0.05 1 202 32 ASN H H 8.17 0.05 1 203 32 ASN HA H 4.53 0.05 1 204 32 ASN HB2 H 2.71 0.05 1 205 32 ASN HB3 H 2.65 0.05 1 206 32 ASN C C 172.92 0.05 1 207 32 ASN CA C 51.27 0.05 1 208 32 ASN CB C 36.89 0.05 1 209 32 ASN N N 120.34 0.05 1 210 33 ALA H H 8.13 0.05 1 211 33 ALA HA H 4.32 0.05 1 212 33 ALA HB H 1.58 0.05 1 213 33 ALA C C 175.78 0.05 1 214 33 ALA CA C 50.69 0.05 1 215 33 ALA CB C 17.09 0.05 1 216 33 ALA N N 123.22 0.05 1 217 34 GLY H H 8.14 0.05 1 218 34 GLY HA2 H 3.79 0.05 2 219 34 GLY C C 171.45 0.05 1 220 34 GLY CA C 43.00 0.05 1 221 34 GLY N N 106.43 0.05 1 222 35 PHE H H 7.90 0.05 1 223 35 PHE HA H 4.81 0.05 1 224 35 PHE HB2 H 3.07 0.05 1 225 35 PHE HB3 H 2.88 0.05 1 226 35 PHE CA C 53.50 0.05 1 227 35 PHE CB C 36.71 0.05 1 228 35 PHE N N 120.19 0.05 1 229 36 PRO HA H 4.41 0.05 1 230 36 PRO C C 174.51 0.05 1 231 36 PRO CA C 61.16 0.05 1 232 36 PRO CB C 29.82 0.05 1 233 37 HIS H H 8.35 0.05 1 234 37 HIS HA H 4.62 0.05 1 235 37 HIS HB2 H 3.13 0.05 2 236 37 HIS CA C 53.24 0.05 1 237 37 HIS CB C 24.72 0.05 1 238 37 HIS N N 117.94 0.05 1 239 38 ASN H H 8.37 0.05 1 240 38 ASN HA H 4.57 0.05 1 241 38 ASN HB2 H 2.83 0.05 2 242 38 ASN C C 172.62 0.05 1 243 38 ASN CA C 51.26 0.05 1 244 38 ASN CB C 36.69 0.05 1 245 38 ASN N N 119.30 0.05 1 246 39 ILE H H 7.96 0.05 1 247 39 ILE HA H 4.12 0.05 1 248 39 ILE HB H 1.70 0.05 1 249 39 ILE C C 173.47 0.05 1 250 39 ILE CA C 59.07 0.05 1 251 39 ILE CB C 36.65 0.05 1 252 39 ILE N N 120.40 0.05 1 253 40 VAL H H 7.97 0.05 1 254 40 VAL HA H 4.03 0.05 1 255 40 VAL HB H 1.88 0.05 1 256 40 VAL C C 173.49 0.05 1 257 40 VAL CA C 59.82 0.05 1 258 40 VAL CB C 30.83 0.05 1 259 40 VAL N N 123.33 0.05 1 260 41 PHE H H 8.24 0.05 1 261 41 PHE HA H 4.63 0.05 1 262 41 PHE HB2 H 3.09 0.05 1 263 41 PHE HB3 H 2.93 0.05 1 264 41 PHE C C 173.17 0.05 1 265 41 PHE CA C 55.41 0.05 1 266 41 PHE CB C 37.71 0.05 1 267 41 PHE N N 123.94 0.05 1 268 42 ASP H H 8.22 0.05 1 269 42 ASP HA H 4.58 0.05 1 270 42 ASP HB2 H 2.61 0.05 1 271 42 ASP HB3 H 2.54 0.05 1 272 42 ASP C C 174.22 0.05 1 273 42 ASP CA C 51.95 0.05 1 274 42 ASP CB C 38.98 0.05 1 275 42 ASP N N 121.76 0.05 1 276 43 GLU H H 8.39 0.05 1 277 43 GLU HA H 4.18 0.05 1 278 43 GLU HB2 H 1.94 0.05 1 279 43 GLU HB3 H 2.06 0.05 1 280 43 GLU C C 174.39 0.05 1 281 43 GLU CA C 55.15 0.05 1 282 43 GLU CB C 27.78 0.05 1 283 43 GLU N N 121.00 0.05 1 284 44 ASP H H 8.28 0.05 1 285 44 ASP HA H 4.62 0.05 1 286 44 ASP HB2 H 2.66 0.05 2 287 44 ASP C C 174.26 0.05 1 288 44 ASP CA C 52.52 0.05 1 289 44 ASP CB C 38.98 0.05 1 290 44 ASP N N 119.41 0.05 1 291 45 SER H H 7.97 0.05 1 292 45 SER HA H 4.39 0.05 1 293 45 SER HB2 H 3.81 0.05 2 294 45 SER C C 172.00 0.05 1 295 45 SER CA C 56.30 0.05 1 296 45 SER CB C 61.89 0.05 1 297 45 SER N N 114.66 0.05 1 298 46 ILE H H 7.93 0.05 1 299 46 ILE HA H 4.41 0.05 1 300 46 ILE CA C 56.70 0.05 1 301 46 ILE CB C 36.42 0.05 1 302 46 ILE N N 123.09 0.05 1 303 47 PRO HA H 4.40 0.05 1 304 47 PRO HB2 H 1.90 0.05 1 305 47 PRO HB3 H 2.51 0.05 1 306 47 PRO C C 174.87 0.05 1 307 47 PRO CA C 61.21 0.05 1 308 47 PRO CB C 29.82 0.05 1 309 48 SER H H 8.32 0.05 1 310 48 SER HA H 4.40 0.05 1 311 48 SER HB2 H 3.85 0.05 2 312 48 SER C C 173.27 0.05 1 313 48 SER CA C 56.43 0.05 1 314 48 SER CB C 61.89 0.05 1 315 48 SER N N 115.45 0.05 1 316 49 GLY H H 8.37 0.05 1 317 49 GLY HA2 H 3.96 0.05 2 318 49 GLY C C 172.24 0.05 1 319 49 GLY CA C 43.38 0.05 1 320 49 GLY N N 110.23 0.05 1 321 50 VAL H H 7.86 0.05 1 322 50 VAL HA H 4.07 0.05 1 323 50 VAL HB H 2.02 0.05 1 324 50 VAL C C 173.79 0.05 1 325 50 VAL CA C 60.23 0.05 1 326 50 VAL CB C 30.69 0.05 1 327 50 VAL N N 118.46 0.05 1 328 51 ASP H H 8.27 0.05 1 329 51 ASP HA H 4.57 0.05 1 330 51 ASP HB2 H 2.62 0.05 1 331 51 ASP HB3 H 2.69 0.05 1 332 51 ASP C C 174.32 0.05 1 333 51 ASP CA C 52.00 0.05 1 334 51 ASP CB C 39.75 0.05 1 335 51 ASP N N 123.29 0.05 1 336 52 ALA H H 8.29 0.05 1 337 52 ALA HA H 4.24 0.05 1 338 52 ALA HB H 1.36 0.05 1 339 52 ALA C C 176.17 0.05 1 340 52 ALA CA C 51.09 0.05 1 341 52 ALA CB C 16.83 0.05 1 342 52 ALA N N 125.36 0.05 1 343 53 SER H H 8.28 0.05 1 344 53 SER HA H 4.32 0.05 1 345 53 SER HB2 H 3.88 0.05 2 346 53 SER C C 172.95 0.05 1 347 53 SER CA C 57.30 0.05 1 348 53 SER CB C 61.64 0.05 1 349 53 SER N N 113.62 0.05 1 350 54 LYS H H 7.91 0.05 1 351 54 LYS HA H 4.31 0.05 1 352 54 LYS HB2 H 1.84 0.05 1 353 54 LYS HB3 H 1.76 0.05 1 354 54 LYS C C 174.51 0.05 1 355 54 LYS CA C 54.15 0.05 1 356 54 LYS CB C 30.59 0.05 1 357 54 LYS N N 121.68 0.05 1 358 55 ILE H H 7.82 0.05 1 359 55 ILE HA H 4.12 0.05 1 360 55 ILE HB H 1.84 0.05 1 361 55 ILE C C 174.08 0.05 1 362 55 ILE CA C 59.21 0.05 1 363 55 ILE CB C 36.69 0.05 1 364 55 ILE N N 120.21 0.05 1 365 56 SER H H 8.24 0.05 1 366 56 SER HA H 4.45 0.05 1 367 56 SER HB2 H 3.81 0.05 2 368 56 SER C C 172.32 0.05 1 369 56 SER CA C 56.04 0.05 1 370 56 SER CB C 61.90 0.05 1 371 56 SER N N 118.79 0.05 1 372 57 MET H H 8.28 0.05 1 373 57 MET HA H 4.54 0.05 1 374 57 MET HB2 H 1.97 0.05 2 375 57 MET C C 174.01 0.05 1 376 57 MET CA C 53.50 0.05 1 377 57 MET CB C 31.34 0.05 1 378 57 MET N N 122.12 0.05 1 379 58 SER H H 8.50 0.05 1 380 58 SER HA H 4.47 0.05 1 381 58 SER HB2 H 3.89 0.05 2 382 58 SER C C 172.82 0.05 1 383 58 SER CA C 56.00 0.05 1 384 58 SER CB C 62.15 0.05 1 385 58 SER N N 116.91 0.05 1 386 59 GLU H H 8.58 0.05 1 387 59 GLU HA H 4.16 0.05 1 388 59 GLU HB2 H 1.97 0.05 2 389 59 GLU C C 175.41 0.05 1 390 59 GLU CA C 55.85 0.05 1 391 59 GLU CB C 27.53 0.05 1 392 59 GLU N N 122.22 0.05 1 393 60 GLU H H 8.36 0.05 1 394 60 GLU HA H 4.09 0.05 1 395 60 GLU HB2 H 1.93 0.05 1 396 60 GLU HB3 H 2.22 0.05 1 397 60 GLU CA C 55.86 0.05 1 398 60 GLU CB C 27.53 0.05 1 399 60 GLU N N 119.39 0.05 1 400 61 ASP H H 8.04 0.05 1 401 61 ASP HA H 4.53 0.05 1 402 61 ASP HB2 H 2.67 0.05 2 403 61 ASP C C 175.31 0.05 1 404 61 ASP CA C 53.32 0.05 1 405 61 ASP CB C 38.73 0.05 1 406 61 ASP N N 119.84 0.05 1 407 62 LEU H H 7.94 0.05 1 408 62 LEU HA H 4.19 0.05 1 409 62 LEU HB2 H 1.61 0.05 1 410 62 LEU HB3 H 1.65 0.05 1 411 62 LEU C C 176.27 0.05 1 412 62 LEU CA C 54.20 0.05 1 413 62 LEU CB C 39.75 0.05 1 414 62 LEU N N 121.06 0.05 1 415 63 LEU H H 7.95 0.05 1 416 63 LEU HA H 4.21 0.05 1 417 63 LEU HB2 H 1.65 0.05 1 418 63 LEU HB3 H 1.56 0.05 1 419 63 LEU C C 175.94 0.05 1 420 63 LEU CA C 54.16 0.05 1 421 63 LEU CB C 39.75 0.05 1 422 63 LEU N N 119.71 0.05 1 423 64 ASN H H 8.00 0.05 1 424 64 ASN HA H 4.64 0.05 1 425 64 ASN HB2 H 2.76 0.05 2 426 64 ASN C C 173.36 0.05 1 427 64 ASN CA C 51.45 0.05 1 428 64 ASN CB C 36.69 0.05 1 429 64 ASN N N 117.17 0.05 1 430 65 ALA H H 7.93 0.05 1 431 65 ALA HA H 4.25 0.05 1 432 65 ALA HB H 1.36 0.05 1 433 65 ALA C C 175.85 0.05 1 434 65 ALA CA C 50.90 0.05 1 435 65 ALA CB C 16.83 0.05 1 436 65 ALA N N 123.09 0.05 1 437 66 LYS H H 8.09 0.05 1 438 66 LYS HA H 4.28 0.05 1 439 66 LYS HB2 H 1.77 0.05 2 440 66 LYS C C 175.11 0.05 1 441 66 LYS CA C 54.35 0.05 1 442 66 LYS CB C 30.58 0.05 1 443 66 LYS N N 118.74 0.05 1 444 67 GLY H H 8.16 0.05 1 445 67 GLY HA2 H 3.91 0.05 2 446 67 GLY C C 172.08 0.05 1 447 67 GLY CA C 43.30 0.05 1 448 67 GLY N N 108.48 0.05 1 449 68 GLU H H 8.19 0.05 1 450 68 GLU HA H 4.29 0.05 1 451 68 GLU HB2 H 1.87 0.05 1 452 68 GLU HB3 H 2.17 0.05 1 453 68 GLU C C 174.57 0.05 1 454 68 GLU CA C 54.41 0.05 1 455 68 GLU CB C 28.29 0.05 1 456 68 GLU N N 119.92 0.05 1 457 69 THR H H 8.05 0.05 1 458 69 THR HA H 4.27 0.05 1 459 69 THR HB H 4.10 0.05 1 460 69 THR C C 172.20 0.05 1 461 69 THR CA C 59.64 0.05 1 462 69 THR CB C 68.00 0.05 1 463 69 THR N N 113.81 0.05 1 464 70 PHE H H 8.14 0.05 1 465 70 PHE HA H 4.59 0.05 1 466 70 PHE HB2 H 3.09 0.05 1 467 70 PHE HB3 H 2.97 0.05 1 468 70 PHE C C 173.42 0.05 1 469 70 PHE CA C 55.67 0.05 1 470 70 PHE CB C 37.45 0.05 1 471 70 PHE N N 121.65 0.05 1 472 71 GLU H H 8.25 0.05 1 473 71 GLU HA H 4.27 0.05 1 474 71 GLU HB2 H 1.87 0.05 1 475 71 GLU HB3 H 2.17 0.05 1 476 71 GLU C C 174.33 0.05 1 477 71 GLU CA C 54.45 0.05 1 478 71 GLU CB C 28.29 0.05 1 479 71 GLU N N 121.59 0.05 1 480 72 VAL H H 8.01 0.05 1 481 72 VAL HA H 4.01 0.05 1 482 72 VAL HB H 2.02 0.05 1 483 72 VAL C C 173.93 0.05 1 484 72 VAL CA C 60.47 0.05 1 485 72 VAL CB C 30.58 0.05 1 486 72 VAL N N 120.70 0.05 1 487 73 ALA H H 8.26 0.05 1 488 73 ALA HA H 4.29 0.05 1 489 73 ALA HB H 1.34 0.05 1 490 73 ALA C C 175.71 0.05 1 491 73 ALA CA C 50.43 0.05 1 492 73 ALA CB C 17.09 0.05 1 493 73 ALA N N 126.48 0.05 1 494 74 LEU H H 8.05 0.05 1 495 74 LEU HA H 4.32 0.05 1 496 74 LEU HB2 H 1.57 0.05 2 497 74 LEU C C 175.59 0.05 1 498 74 LEU CA C 53.24 0.05 1 499 74 LEU CB C 40.00 0.05 1 500 74 LEU N N 120.53 0.05 1 501 75 SER H H 8.12 0.05 1 502 75 SER HA H 4.39 0.05 1 503 75 SER HB2 H 3.84 0.05 2 504 75 SER C C 172.60 0.05 1 505 75 SER CA C 56.33 0.05 1 506 75 SER CB C 61.64 0.05 1 507 75 SER N N 115.12 0.05 1 508 76 ASN H H 8.32 0.05 1 509 76 ASN HA H 4.63 0.05 1 510 76 ASN HB2 H 2.76 0.05 2 511 76 ASN CA C 51.25 0.05 1 512 76 ASN CB C 36.69 0.05 1 513 76 ASN N N 119.91 0.05 1 514 77 LYS H H 8.19 0.05 1 515 77 LYS HA H 4.24 0.05 1 516 77 LYS HB2 H 1.71 0.05 2 517 77 LYS C C 174.97 0.05 1 518 77 LYS CA C 54.53 0.05 1 519 77 LYS CB C 30.58 0.05 1 520 77 LYS N N 120.36 0.05 1 521 78 GLY H H 8.25 0.05 1 522 78 GLY HA2 H 3.89 0.05 2 523 78 GLY C C 172.10 0.05 1 524 78 GLY CA C 43.35 0.05 1 525 78 GLY N N 108.54 0.05 1 526 79 GLU H H 8.09 0.05 1 527 79 GLU HA H 4.47 0.05 1 528 79 GLU HB2 H 1.96 0.05 2 529 79 GLU CA C 54.30 0.05 1 530 79 GLU CB C 27.53 0.05 1 531 79 GLU N N 119.21 0.05 1 532 80 TYR H H 8.01 0.05 1 533 80 TYR HA H 4.53 0.05 1 534 80 TYR HB2 H 2.90 0.05 1 535 80 TYR HB3 H 2.94 0.05 1 536 80 TYR C C 173.86 0.05 1 537 80 TYR CA C 55.70 0.05 1 538 80 TYR CB C 36.95 0.05 1 539 80 TYR N N 119.91 0.05 1 540 81 SER H H 8.02 0.05 1 541 81 SER HA H 4.41 0.05 1 542 81 SER HB2 H 3.77 0.05 2 543 81 SER CA C 56.00 0.05 1 544 81 SER CB C 61.90 0.05 1 545 81 SER N N 116.43 0.05 1 546 82 PHE H H 7.94 0.05 1 547 82 PHE HA H 4.59 0.05 1 548 82 PHE HB2 H 2.93 0.05 2 549 82 PHE CA C 55.90 0.05 1 550 82 PHE CB C 36.95 0.05 1 551 82 PHE N N 120.99 0.05 1 552 83 TYR H H 7.99 0.05 1 553 83 TYR C C 171.92 0.05 1 554 83 TYR CA C 55.90 0.05 1 555 83 TYR CB C 39.49 0.05 1 556 83 TYR N N 120.14 0.05 1 557 84 CYS H H 8.18 0.05 1 558 84 CYS HA H 4.64 0.05 1 559 84 CYS HB2 H 3.80 0.05 2 560 84 CYS C C 172.96 0.05 1 561 84 CYS CA C 55.50 0.05 1 562 84 CYS CB C 27.67 0.05 1 563 84 CYS N N 118.63 0.05 1 564 85 SER H H 8.32 0.05 1 565 85 SER HA H 4.61 0.05 1 566 85 SER HB2 H 4.12 0.05 1 567 85 SER HB3 H 3.89 0.05 1 568 85 SER CA C 55.50 0.05 1 569 85 SER CB C 61.36 0.05 1 570 85 SER N N 119.92 0.05 1 571 86 PRO CA C 61.39 0.05 1 572 86 PRO CB C 29.82 0.05 1 573 87 HIS CA C 54.26 0.05 1 574 87 HIS CB C 28.29 0.05 1 575 88 GLN H H 8.03 0.05 1 576 88 GLN C C 174.23 0.05 1 577 88 GLN CA C 54.00 0.05 1 578 88 GLN CB C 27.27 0.05 1 579 88 GLN N N 120.44 0.05 1 580 89 GLY H H 8.37 0.05 1 581 89 GLY HA2 H 3.91 0.05 2 582 89 GLY C C 171.83 0.05 1 583 89 GLY CA C 43.24 0.05 1 584 89 GLY N N 109.74 0.05 1 585 90 ALA H H 8.15 0.05 1 586 90 ALA HA H 4.33 0.05 1 587 90 ALA HB H 1.32 0.05 1 588 90 ALA C C 176.24 0.05 1 589 90 ALA CA C 50.60 0.05 1 590 90 ALA CB C 17.09 0.05 1 591 90 ALA N N 123.26 0.05 1 592 91 GLY H H 8.35 0.05 1 593 91 GLY HA2 H 3.89 0.05 2 594 91 GLY C C 172.12 0.05 1 595 91 GLY CA C 43.35 0.05 1 596 91 GLY N N 107.17 0.05 1 597 92 MET H H 8.11 0.05 1 598 92 MET HA H 4.22 0.05 1 599 92 MET HB2 H 1.83 0.05 1 600 92 MET HB3 H 2.08 0.05 1 601 92 MET C C 173.27 0.05 1 602 92 MET CA C 54.02 0.05 1 603 92 MET CB C 30.50 0.05 1 604 92 MET N N 120.00 0.05 1 605 93 VAL H H 8.03 0.05 1 606 93 VAL HA H 4.07 0.05 1 607 93 VAL HB H 2.04 0.05 1 608 93 VAL C C 174.48 0.05 1 609 93 VAL CA C 60.40 0.05 1 610 93 VAL CB C 30.33 0.05 1 611 93 VAL N N 120.40 0.05 1 612 94 GLY H H 8.37 0.05 1 613 94 GLY HA2 H 3.92 0.05 2 614 94 GLY C C 171.65 0.05 1 615 94 GLY CA C 43.09 0.05 1 616 94 GLY N N 111.87 0.05 1 617 95 LYS H H 8.03 0.05 1 618 95 LYS HA H 4.07 0.05 1 619 95 LYS HB2 H 1.75 0.05 1 620 95 LYS HB3 H 1.57 0.05 1 621 95 LYS C C 174.37 0.05 1 622 95 LYS CA C 54.13 0.05 1 623 95 LYS CB C 31.09 0.05 1 624 95 LYS N N 120.59 0.05 1 625 96 VAL H H 8.16 0.05 1 626 96 VAL HA H 4.18 0.05 1 627 96 VAL HB H 2.02 0.05 1 628 96 VAL C C 174.14 0.05 1 629 96 VAL CA C 60.04 0.05 1 630 96 VAL CB C 30.83 0.05 1 631 96 VAL N N 121.24 0.05 1 632 97 THR H H 8.20 0.05 1 633 97 THR HA H 4.39 0.05 1 634 97 THR HB H 4.15 0.05 1 635 97 THR C C 172.10 0.05 1 636 97 THR CA C 59.58 0.05 1 637 97 THR CB C 68.01 0.05 1 638 97 THR N N 118.48 0.05 1 639 98 VAL H H 8.15 0.05 1 640 98 VAL HA H 4.14 0.05 1 641 98 VAL HB H 2.05 0.05 1 642 98 VAL C C 172.86 0.05 1 643 98 VAL CA C 60.10 0.05 1 644 98 VAL CB C 30.58 0.05 1 645 98 VAL N N 122.10 0.05 1 646 99 ASN H H 7.96 0.05 1 647 99 ASN HA H 4.44 0.05 1 648 99 ASN HB2 H 2.62 0.05 1 649 99 ASN HB3 H 2.71 0.05 1 650 99 ASN CA C 52.68 0.05 1 651 99 ASN CB C 38.47 0.05 1 652 99 ASN N N 127.01 0.05 1 stop_ save_