data_4767 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1Ha and 13Ca, 13Cb shifts of apocytochrome b562 at pH 5.1 (temperature 293 K) ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 "D'Amelio" Nicola . . 2 Bonvin Alexandre . . 3 Czisch Michael . . 4 Barker Paul . . 5 Kaptein Rob . . stop_ _BMRB_accession_number 4767 _BMRB_flat_file_name bmr4767.str _Entry_type new _Submission_date 2000-06-20 _Accession_date 2000-06-20 _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' 108 '13C chemical shifts' 303 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; The C terminus of apocytochrome b562 undergoes fast motions and slow exchange among ordered conformations resembling the folded state ; _Citation_status published _Citation_type journal _MEDLINE_UI_code 21966000 _PubMed_ID 11969411 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 "D'Amelio" Nicola . . 2 Bonvin Alexandre . . 3 Czisch Michael . . 4 Barker Paul . . 5 Kaptein Rob . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 41 _Journal_issue 17 _Page_first 5505 _Page_last 5514 _Year 2002 loop_ _Keyword "Chemical shift Index" "cytochrome b562" stop_ save_ ################################## # Molecular system description # ################################## save_system_apo_b562 _Saveframe_category molecular_system _Mol_system_name "apocytochrome b562" _Abbreviation_common "apo b562" loop_ _Mol_system_component_name _Mol_label "apo b562" $apo_b562 stop_ _System_physical_state denatured _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function "electron transfer" stop_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 256B ? "the heme is removed" stop_ save_ ######################## # Monomeric polymers # ######################## save_apo_b562 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "apocytochrome b562" _Name_variant . _Abbreviation_common "apo b562" _Mol_thiol_state 'not present' ############################## # Polymer residue sequence # ############################## _Residue_count 106 _Mol_residue_sequence ; ADLEDNMETLNDNLKVIEKA DNAAQVKDALTKMRAAALDA QKATPPKLEDKSPDSPEMKD FRHGFDILVGQIDDALKLAN EGKVKEAQAAAEQLKTTRNA YHQKYR ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ASP 3 LEU 4 GLU 5 ASP 6 ASN 7 MET 8 GLU 9 THR 10 LEU 11 ASN 12 ASP 13 ASN 14 LEU 15 LYS 16 VAL 17 ILE 18 GLU 19 LYS 20 ALA 21 ASP 22 ASN 23 ALA 24 ALA 25 GLN 26 VAL 27 LYS 28 ASP 29 ALA 30 LEU 31 THR 32 LYS 33 MET 34 ARG 35 ALA 36 ALA 37 ALA 38 LEU 39 ASP 40 ALA 41 GLN 42 LYS 43 ALA 44 THR 45 PRO 46 PRO 47 LYS 48 LEU 49 GLU 50 ASP 51 LYS 52 SER 53 PRO 54 ASP 55 SER 56 PRO 57 GLU 58 MET 59 LYS 60 ASP 61 PHE 62 ARG 63 HIS 64 GLY 65 PHE 66 ASP 67 ILE 68 LEU 69 VAL 70 GLY 71 GLN 72 ILE 73 ASP 74 ASP 75 ALA 76 LEU 77 LYS 78 LEU 79 ALA 80 ASN 81 GLU 82 GLY 83 LYS 84 VAL 85 LYS 86 GLU 87 ALA 88 GLN 89 ALA 90 ALA 91 ALA 92 GLU 93 GLN 94 LEU 95 LYS 96 THR 97 THR 98 ARG 99 ASN 100 ALA 101 TYR 102 HIS 103 GLN 104 LYS 105 TYR 106 ARG stop_ _Sequence_homology_query_date 2008-06-26 _Sequence_homology_query_revised_last_date 2008-06-26 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 1672 "cytochrome b562" 100.00 106 100.00 100.00 7.53e-54 BMRB 4759 "cytochrome b562" 100.00 106 100.00 100.00 7.53e-54 PDB 1APC "Solution Structure Of Apocytochrome B562" 99.06 106 100.00 100.00 3.24e-53 PDB 1LM3 "A Multi-Generation Analysis Of Cytochrome B562 Redox Variants: Evolutionary Strategies For Modulating Redox Potential Revealed Using A Library Approach" 99.06 106 98.10 99.05 5.17e-52 PDB 1M6T "Crystal Structure Of B562ril, A Redesigned Four Helix Bundle" 99.06 106 98.10 98.10 3.08e-51 PDB 1QPU "Solution Structure Of Oxidized Escherichia Coli Cytochrome B562" 99.06 106 100.00 100.00 3.24e-53 PDB 1QQ3 "The Solution Structure Of The Heme Binding Variant Arg98cys Of Oxidized Escherichia Coli Cytochrome B562" 99.06 106 99.05 99.05 3.01e-52 PDB 256B "Improvement Of The 2.5 Angstroms Resolution Model Of Cytochrome B562 By Redetermining The Primary Structure And Using Molecular Graphics" 100.00 106 100.00 100.00 7.53e-54 EMBL CAA47706 "cytochrome b562 [Escherichia coli]" 100.00 128 100.00 100.00 1.43e-54 GenBank AAB20782 "cytochrome b562 [Escherichia coli]" 100.00 128 100.00 100.00 1.43e-54 GenBank AAN45672 "Soluble cytochrome B562 precursor [Shigella flexneri 2a str. 301]" 80.19 114 98.82 98.82 1.12e-40 GenBank AAZ90897 "cytochrome b(562) [Shigella sonnei Ss046]" 94.34 100 98.00 99.00 5.82e-50 GenBank ABB68636 "cytochrome b(562) [Shigella boydii Sb227]" 94.34 100 98.00 99.00 1.11e-49 GenBank ABE10244 "soluble cytochrome b562 precursor [Escherichia coli UTI89]" 100.00 128 98.11 99.06 1.06e-53 REF NP_709965 "Soluble cytochrome B562 precursor [Shigella flexneri 2a str. 301]" 80.19 114 98.82 98.82 1.12e-40 REF YP_001461028 "soluble cytochrome b562 [Escherichia coli HS]" 100.00 128 99.06 99.06 5.53e-54 REF YP_001465744 "soluble cytochrome b562 [Escherichia coli E24377A]" 100.00 128 100.00 100.00 1.43e-54 REF YP_001726707 "cytochrome b562 [Escherichia coli ATCC 8739]" 100.00 128 98.11 99.06 8.97e-54 REF YP_001882980 "soluble cytochrome b562 [Shigella boydii CDC 3083-94]" 100.00 128 98.11 99.06 1.06e-53 SWISS-PROT P0ABE7 "Soluble cytochrome b562 precursor (Cytochrome b-562)" 100.00 128 100.00 100.00 1.43e-54 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $apo_b562 'E. coli' 562 Eubacteria . Escherichia coli 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 $apo_b562 '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 $apo_b562 1 mM "[U-15N; U-13C]" stop_ save_ ############################ # Computer software used # ############################ save_REGINE _Saveframe_category software _Name REGINE _Details "In-house developed software for assignment" save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Details ; HNCO HBHA(CBCACO)NH HNCACB CBCA(CO)NH 1H-15N TOCSY-HSQC ; save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.1 0.1 n/a temperature 293 1 K 'ionic strength' 0.2 . M 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 _Reference_correction_type TSP H 1 'methyl protons' ppm 0.00 internal direct cylindrical internal parallel_to_Bo 1.00000000 . TSP N 15 'methyl protons' ppm 0.00 internal indirect cylindrical internal parallel_to_Bo 0.10132900 pH TSP C 13 'methyl protons' ppm 0.00 internal indirect cylindrical internal parallel_to_Bo 0.25144954 pH 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_shifts_assigned _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "apo b562" 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 4.19 0.05 1 2 1 ALA CA C 51.3 0.5 1 3 1 ALA CB C 19.1 0.5 1 4 1 ALA C C 173.4 0.5 1 5 2 ASP HA H 4.69 0.05 1 6 2 ASP CA C 53.1 0.5 1 7 2 ASP CB C 40.6 0.5 1 8 2 ASP C C 176.1 0.5 1 9 3 LEU HA H 4.10 0.05 1 10 3 LEU CA C 58.8 0.5 1 11 3 LEU CB C 41.8 0.5 1 12 3 LEU C C 178.4 0.5 1 13 4 GLU HA H 4.11 0.05 1 14 4 GLU CA C 59.1 0.5 1 15 4 GLU CB C 28.4 0.5 1 16 4 GLU C C 179.0 0.5 1 17 5 ASP HA H 4.53 0.05 1 18 5 ASP CA C 57.3 0.5 1 19 5 ASP CB C 40.0 0.5 1 20 5 ASP C C 179.0 0.5 1 21 6 ASN HA H 4.62 0.05 1 22 6 ASN CA C 56.8 0.5 1 23 6 ASN CB C 39.4 0.5 1 24 6 ASN C C 177.7 0.5 1 25 7 MET HA H 4.56 0.05 1 26 7 MET CA C 57.5 0.5 1 27 7 MET CB C 30.4 0.5 1 28 7 MET C C 179.4 0.5 1 29 8 GLU HA H 4.29 0.05 1 30 8 GLU CA C 58.8 0.5 1 31 8 GLU CB C 28.2 0.5 1 32 8 GLU C C 178.4 0.5 1 33 9 THR HA H 4.13 0.05 1 34 9 THR CA C 66.5 0.5 1 35 9 THR CB C 68.0 0.5 1 36 9 THR C C 178.3 0.5 1 37 10 LEU HA H 4.07 0.05 1 38 10 LEU CA C 59.9 0.5 1 39 10 LEU CB C 41.5 0.5 1 40 10 LEU C C 177.5 0.5 1 41 11 ASN HA H 4.47 0.05 1 42 11 ASN CA C 56.3 0.5 1 43 11 ASN CB C 38.7 0.5 1 44 11 ASN C C 178.1 0.5 1 45 12 ASP HA H 4.44 0.05 1 46 12 ASP CA C 57.4 0.5 1 47 12 ASP CB C 39.8 0.5 1 48 12 ASP C C 179.6 0.5 1 49 13 ASN HA H 4.59 0.05 1 50 13 ASN CA C 57.3 0.5 1 51 13 ASN CB C 40.5 0.5 1 52 13 ASN C C 177.0 0.5 1 53 14 LEU HA H 4.16 0.05 1 54 14 LEU CA C 58.5 0.5 1 55 14 LEU CB C 41.2 0.5 1 56 14 LEU C C 179.0 0.5 1 57 15 LYS HA H 4.18 0.05 1 58 15 LYS CA C 59.2 0.5 1 59 15 LYS CB C 31.7 0.5 1 60 15 LYS C C 179.3 0.5 1 61 16 VAL HA H 3.61 0.05 1 62 16 VAL CA C 66.4 0.5 1 63 16 VAL CB C 31.3 0.5 1 64 16 VAL C C 179.1 0.5 1 65 17 ILE HA H 3.44 0.05 1 66 17 ILE CA C 66.3 0.5 1 67 17 ILE CB C 38.2 0.5 1 68 17 ILE C C 177.8 0.5 1 69 18 GLU HA H 3.99 0.05 1 70 18 GLU CA C 58.5 0.5 1 71 18 GLU CB C 28.9 0.5 1 72 18 GLU C C 177.6 0.5 1 73 19 LYS HA H 4.49 0.05 1 74 19 LYS CA C 54.8 0.5 1 75 19 LYS CB C 33.0 0.5 1 76 19 LYS C C 175.9 0.5 1 77 20 ALA HA H 4.21 0.05 1 78 20 ALA CA C 53.1 0.5 1 79 20 ALA CB C 20.9 0.5 1 80 20 ALA C C 177.0 0.5 1 81 21 ASP HA H 4.86 0.05 1 82 21 ASP CA C 53.3 0.5 1 83 21 ASP CB C 42.7 0.5 1 84 21 ASP C C 176.1 0.5 1 85 22 ASN HA H 5.02 0.05 1 86 22 ASN CA C 51.9 0.5 1 87 22 ASN CB C 41.2 0.5 1 88 22 ASN C C 174.3 0.5 1 89 23 ALA HA H 3.84 0.05 1 90 23 ALA CA C 55.0 0.5 1 91 23 ALA CB C 18.3 0.5 1 92 23 ALA C C 178.4 0.5 1 93 24 ALA HA H 4.10 0.05 1 94 24 ALA CA C 55.5 0.5 1 95 24 ALA CB C 17.5 0.5 1 96 24 ALA C C 180.6 0.5 1 97 25 GLN HA H 4.20 0.05 1 98 25 GLN CA C 58.3 0.5 1 99 25 GLN CB C 29.6 0.5 1 100 25 GLN C C 179.7 0.5 1 101 26 VAL HA H 3.56 0.05 1 102 26 VAL CA C 66.8 0.5 1 103 26 VAL CB C 31.7 0.5 1 104 26 VAL C C 176.8 0.5 1 105 27 LYS HA H 3.79 0.05 1 106 27 LYS CA C 60.4 0.5 1 107 27 LYS CB C 32.3 0.5 1 108 27 LYS C C 179.0 0.5 1 109 28 ASP HA H 4.41 0.05 1 110 28 ASP CA C 57.5 0.5 1 111 28 ASP CB C 41.2 0.5 1 112 28 ASP C C 177.9 0.5 1 113 29 ALA HA H 4.26 0.05 1 114 29 ALA CA C 54.8 0.5 1 115 29 ALA CB C 19.5 0.5 1 116 29 ALA C C 180.5 0.5 1 117 30 LEU HA H 4.19 0.05 1 118 30 LEU CA C 57.6 0.5 1 119 30 LEU CB C 42.4 0.5 1 120 30 LEU C C 179.1 0.5 1 121 31 THR HA H 3.83 0.05 1 122 31 THR CA C 67.6 0.5 1 123 31 THR CB C 68.1 0.5 1 124 31 THR C C 177.5 0.5 1 125 32 LYS HA H 4.16 0.05 1 126 32 LYS CA C 59.4 0.5 1 127 32 LYS CB C 32.4 0.5 1 128 32 LYS C C 180.6 0.5 1 129 33 MET HA H 3.79 0.05 1 130 33 MET CA C 59.9 0.5 1 131 33 MET CB C 33.6 0.5 1 132 33 MET C C 176.7 0.5 1 133 34 ARG HA H 3.71 0.05 1 134 34 ARG CA C 60.2 0.5 1 135 34 ARG CB C 30.5 0.5 1 136 34 ARG C C 177.2 0.5 1 137 35 ALA HA H 4.14 0.05 1 138 35 ALA CA C 54.6 0.5 1 139 35 ALA CB C 17.8 0.5 1 140 35 ALA C C 180.5 0.5 1 141 36 ALA HA H 4.21 0.05 1 142 36 ALA CA C 54.6 0.5 1 143 36 ALA CB C 18.1 0.5 1 144 36 ALA C C 179.2 0.5 1 145 37 ALA HA H 3.93 0.05 1 146 37 ALA CA C 55.0 0.5 1 147 37 ALA CB C 18.6 0.5 1 148 37 ALA C C 178.5 0.5 1 149 38 LEU HA H 3.99 0.05 1 150 38 LEU CA C 57.3 0.5 1 151 38 LEU CB C 42.0 0.5 1 152 38 LEU C C 179.9 0.5 1 153 39 ASP HA H 4.43 0.05 1 154 39 ASP CA C 57.2 0.5 1 155 39 ASP CB C 41.2 0.5 1 156 39 ASP C C 179.3 0.5 1 157 40 ALA HA H 3.83 0.05 1 158 40 ALA CA C 54.6 0.5 1 159 40 ALA CB C 18.2 0.5 1 160 40 ALA C C 177.8 0.5 1 161 41 GLN HA H 3.37 0.05 1 162 41 GLN CA C 57.5 0.5 1 163 41 GLN CB C 29.1 0.5 1 164 41 GLN C C 175.6 0.5 1 165 42 LYS HA H 4.34 0.05 1 166 42 LYS CA C 55.9 0.5 1 167 42 LYS CB C 32.9 0.5 1 168 42 LYS C C 176.7 0.5 1 169 43 ALA HA H 4.46 0.05 1 170 43 ALA CA C 51.5 0.5 1 171 43 ALA CB C 20.4 0.5 1 172 43 ALA C C 175.8 0.5 1 173 44 THR HA H 4.45 0.05 1 174 44 THR CA C 59.2 0.5 1 175 44 THR CB C 70.0 0.5 1 176 46 PRO HA H 4.38 0.05 1 177 46 PRO CA C 64.7 0.5 1 178 46 PRO CB C 31.9 0.5 1 179 46 PRO C C 178.7 0.5 1 180 47 LYS HA H 4.24 0.05 1 181 47 LYS CA C 57.6 0.5 1 182 47 LYS CB C 31.9 0.5 1 183 47 LYS C C 176.9 0.5 1 184 48 LEU HA H 4.56 0.05 1 185 48 LEU CA C 53.5 0.5 1 186 48 LEU CB C 41.7 0.5 1 187 49 GLU HA H 3.99 0.05 1 188 49 GLU CA C 58.6 0.5 1 189 49 GLU CB C 29.0 0.5 1 190 49 GLU C C 176.3 0.5 1 191 50 ASP HA H 4.71 0.05 1 192 50 ASP CA C 53.5 0.5 1 193 50 ASP CB C 39.9 0.5 1 194 50 ASP C C 176.1 0.5 1 195 51 LYS HA H 4.56 0.05 1 196 51 LYS CA C 53.7 0.5 1 197 51 LYS CB C 32.6 0.5 1 198 51 LYS C C 176.8 0.5 1 199 52 SER HA H 4.80 0.05 1 200 52 SER CA C 56.5 0.5 1 201 52 SER CB C 62.7 0.5 1 202 53 PRO HA H 4.42 0.05 1 203 53 PRO CA C 65.0 0.5 1 204 53 PRO CB C 31.7 0.5 1 205 53 PRO C C 175.9 0.5 1 206 54 ASP HA H 4.79 0.05 1 207 54 ASP CA C 52.8 0.5 1 208 54 ASP CB C 40.6 0.5 1 209 54 ASP C C 175.6 0.5 1 210 55 SER HA H 4.60 0.05 1 211 55 SER CA C 56.7 0.5 1 212 55 SER CB C 62.8 0.5 1 213 56 PRO HA H 4.27 0.05 1 214 56 PRO CA C 65.5 0.5 1 215 56 PRO CB C 31.6 0.5 1 216 56 PRO C C 179.5 0.5 1 217 57 GLU HA H 4.23 0.05 1 218 57 GLU CA C 60.1 0.5 1 219 57 GLU CB C 29.4 0.5 1 220 57 GLU C C 179.9 0.5 1 221 58 MET HA H 4.27 0.05 1 222 58 MET CA C 56.2 0.5 1 223 58 MET CB C 30.3 0.5 1 224 58 MET C C 179.4 0.5 1 225 59 LYS HA H 4.12 0.05 1 226 59 LYS CA C 60.5 0.5 1 227 59 LYS CB C 32.0 0.5 1 228 59 LYS C C 180.3 0.5 1 229 60 ASP HA H 4.65 0.05 1 230 60 ASP CA C 57.5 0.5 1 231 60 ASP CB C 41.0 0.5 1 232 60 ASP C C 178.3 0.5 1 233 61 PHE HA H 4.44 0.05 1 234 61 PHE CA C 61.5 0.5 1 235 61 PHE CB C 39.0 0.5 1 236 61 PHE C C 178.5 0.5 1 237 62 ARG HA H 4.06 0.05 1 238 62 ARG CA C 61.1 0.5 1 239 62 ARG CB C 30.4 0.5 1 240 62 ARG C C 176.8 0.5 1 241 63 HIS HA H 4.72 0.05 1 242 63 HIS CA C 58.4 0.5 1 243 63 HIS CB C 28.0 0.5 1 244 63 HIS C C 177.2 0.5 1 245 64 GLY HA2 H 3.62 0.05 2 246 64 GLY HA3 H 3.29 0.05 2 247 64 GLY CA C 47.0 0.5 1 248 64 GLY C C 176.7 0.5 1 249 65 PHE HA H 4.21 0.05 1 250 65 PHE CA C 62.4 0.5 1 251 65 PHE CB C 39.2 0.5 1 252 65 PHE C C 176.9 0.5 1 253 66 ASP HA H 4.51 0.05 1 254 66 ASP CA C 57.9 0.5 1 255 66 ASP CB C 39.8 0.5 1 256 66 ASP C C 179.9 0.5 1 257 67 ILE HA H 3.70 0.05 1 258 67 ILE CA C 63.5 0.5 1 259 67 ILE CB C 36.7 0.5 1 260 67 ILE C C 179 0.5 1 261 68 LEU HA H 4.27 0.05 1 262 68 LEU CA C 58.4 0.5 1 263 68 LEU CB C 42.4 0.5 1 264 68 LEU C C 178.6 0.5 1 265 69 VAL HA H 3.49 0.05 1 266 69 VAL CA C 68.0 0.5 1 267 69 VAL CB C 31.4 0.5 1 268 69 VAL C C 177.4 0.5 1 269 70 GLY HA2 H 3.99 0.05 1 270 70 GLY HA3 H 3.99 0.05 1 271 70 GLY CA C 47.8 0.5 1 272 70 GLY C C 176.5 0.5 1 273 71 GLN HA H 4.24 0.05 1 274 71 GLN CA C 59.2 0.5 1 275 71 GLN CB C 29.1 0.5 1 276 71 GLN C C 180.4 0.5 1 277 72 ILE HA H 3.57 0.05 1 278 72 ILE CA C 65.7 0.5 1 279 72 ILE CB C 37.9 0.5 1 280 72 ILE C C 177.5 0.5 1 281 73 ASP HA H 4.66 0.05 1 282 73 ASP CA C 59.9 0.5 1 283 73 ASP CB C 39.2 0.5 1 284 73 ASP C C 179.0 0.5 1 285 74 ASP HA H 4.54 0.05 1 286 74 ASP CA C 57.6 0.5 1 287 74 ASP CB C 39.9 0.5 1 288 74 ASP C C 178.8 0.5 1 289 75 ALA HA H 4.14 0.05 1 290 75 ALA CA C 55.2 0.5 1 291 75 ALA CB C 17.8 0.5 1 292 75 ALA C C 179.1 0.5 1 293 76 LEU HA H 3.89 0.05 1 294 76 LEU CA C 57.7 0.5 1 295 76 LEU CB C 42.1 0.5 1 296 76 LEU C C 178.6 0.5 1 297 77 LYS HA H 4.10 0.05 1 298 77 LYS CA C 60.0 0.5 1 299 77 LYS CB C 32.1 0.5 1 300 77 LYS C C 179.2 0.5 1 301 78 LEU HA H 4.16 0.05 1 302 78 LEU CA C 58.0 0.5 1 303 78 LEU CB C 41.5 0.5 1 304 78 LEU C C 179.4 0.5 1 305 79 ALA HA H 3.74 0.05 1 306 79 ALA CA C 55.6 0.5 1 307 79 ALA CB C 17.1 0.5 1 308 79 ALA C C 180.9 0.5 1 309 80 ASN HA H 4.53 0.05 1 310 80 ASN CA C 55.8 0.5 1 311 80 ASN CB C 38.2 0.5 1 312 80 ASN C C 177.0 0.5 1 313 81 GLU HA H 4.49 0.05 1 314 81 GLU CA C 56.3 0.5 1 315 81 GLU CB C 29.7 0.5 1 316 81 GLU C C 176.4 0.5 1 317 82 GLY HA2 H 4.35 0.05 2 318 82 GLY HA3 H 3.61 0.05 2 319 82 GLY CA C 45.4 0.5 1 320 82 GLY C C 174.7 0.5 1 321 83 LYS HA H 4.56 0.05 1 322 83 LYS CA C 54.5 0.5 1 323 83 LYS CB C 30.4 0.5 1 324 83 LYS C C 175.8 0.5 1 325 84 VAL HA H 3.29 0.05 1 326 84 VAL CA C 67.7 0.5 1 327 84 VAL CB C 31.7 0.5 1 328 84 VAL C C 176.0 0.5 1 329 85 LYS HA H 4.52 0.05 1 330 85 LYS CA C 58.9 0.5 1 331 85 LYS CB C 31.2 0.5 1 332 85 LYS C C 180.7 0.5 1 333 86 GLU HA H 4.11 0.05 1 334 86 GLU CA C 60.3 0.5 1 335 86 GLU CB C 28.5 0.5 1 336 86 GLU C C 179.8 0.5 1 337 87 ALA HA H 4.13 0.05 1 338 87 ALA CA C 55.4 0.5 1 339 87 ALA CB C 18.4 0.5 1 340 87 ALA C C 179.4 0.5 1 341 88 GLN HA H 3.79 0.05 1 342 88 GLN CA C 57.8 0.5 1 343 88 GLN CB C 28.7 0.5 1 344 88 GLN C C 179.1 0.5 1 345 89 ALA HA H 4.24 0.05 1 346 89 ALA CA C 55.5 0.5 1 347 89 ALA CB C 17.5 0.5 1 348 89 ALA C C 180.8 0.5 1 349 90 ALA HA H 4.21 0.05 1 350 90 ALA CA C 54.9 0.5 1 351 90 ALA CB C 17.5 0.5 1 352 90 ALA C C 181.0 0.5 1 353 91 ALA HA H 4.01 0.05 1 354 91 ALA CA C 54.4 0.5 1 355 91 ALA CB C 18.0 0.5 1 356 91 ALA C C 178.4 0.5 1 357 92 GLU HA H 4.15 0.05 1 358 92 GLU CA C 58.3 0.5 1 359 92 GLU CB C 28.6 0.5 1 360 92 GLU C C 179.2 0.5 1 361 93 GLN HA H 4.26 0.05 1 362 93 GLN CA C 57.1 0.5 1 363 93 GLN CB C 28.3 0.5 1 364 93 GLN C C 177.7 0.5 1 365 94 LEU HA H 4.17 0.05 1 366 94 LEU CA C 56.9 0.5 1 367 94 LEU CB C 41.2 0.5 1 368 95 LYS HA H 4.01 0.05 1 369 95 LYS CA C 58.8 0.5 1 370 95 LYS CB C 32.5 0.5 1 371 95 LYS C C 177.9 0.5 1 372 96 THR HA H 4.23 0.05 1 373 96 THR CA C 63.4 0.5 1 374 96 THR CB C 68.8 0.5 1 375 97 THR HA H 4.13 0.05 1 376 97 THR CA C 63.8 0.5 1 377 97 THR CB C 68.8 0.5 1 378 97 THR C C 175.3 0.5 1 379 98 ARG HA H 4.13 0.05 1 380 98 ARG CA C 58.0 0.5 1 381 98 ARG CB C 29.7 0.5 1 382 98 ARG C C 177.6 0.5 1 383 99 ASN HA H 4.59 0.05 1 384 99 ASN CA C 54.7 0.5 1 385 99 ASN CB C 38.2 0.5 1 386 99 ASN C C 176.5 0.5 1 387 100 ALA HA H 4.15 0.05 1 388 100 ALA CA C 54.2 0.5 1 389 100 ALA CB C 18.0 0.5 1 390 100 ALA C C 179.2 0.5 1 391 101 TYR HA H 4.40 0.05 1 392 101 TYR CA C 59.9 0.5 1 393 101 TYR CB C 38.1 0.5 1 394 101 TYR C C 176.6 0.5 1 395 102 HIS HA H 4.57 0.05 1 396 102 HIS CA C 56.7 0.5 1 397 102 HIS CB C 29.3 0.5 1 398 102 HIS C C 175.5 0.5 1 399 103 GLN HA H 4.15 0.05 1 400 103 GLN CA C 56.9 0.5 1 401 103 GLN CB C 28.1 0.5 1 402 103 GLN C C 176.4 0.5 1 403 104 LYS HA H 4.09 0.05 1 404 104 LYS CA C 57.0 0.5 1 405 104 LYS CB C 40.8 0.5 1 406 104 LYS C C 176.8 0.5 1 407 105 TYR HA H 4.70 0.05 1 408 105 TYR C C 174.3 0.5 1 409 106 ARG HA H 4.17 0.05 1 410 106 ARG CA C 57.3 0.5 1 411 106 ARG CB C 30.9 0.5 1 stop_ save_