data_4421 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 13C,15N and 1H Assigned Chemical Shifts for PhoB DNA-binding Domain. ; _BMRB_accession_number 4421 _BMRB_flat_file_name bmr4421.str _Entry_type original _Submission_date 1999-09-26 _Accession_date 1999-10-01 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Okamura Hideyasu . . 2 Hanaoka Shingo . . 3 Nagadoi Aritaka . . 4 Makino Kozo . . 5 Nishimura Yoshihumi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 613 "13C chemical shifts" 316 "15N chemical shifts" 103 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2001-05-01 original author . stop_ _Original_release_date 2001-05-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '13C, 15N and 1H Assigned Chemical Shifts for PhoB DNA-binding Domain.' _Citation_status published _Citation_type 'BMRB only' _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Okamura Hideyasu . . 2 Hanaoka Shingo . . 3 Nagdoi Aritaka . . 4 Makino Kozo . . 5 Nishimura Yoshihumi . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_system_PhoB_DNA-binding_domain _Saveframe_category molecular_system _Mol_system_name 'PhoB DNA-binding domain' _Abbreviation_common PhoB _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PhoB DNA-binding domain' $PhoB_DNA-binding_domain stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PhoB_DNA-binding_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'PHOSPHATE REGULON TRANSCRIPTIONAL REGULATORY PROTEIN PHOB' _Abbreviation_common PhoB _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 104 _Mol_residue_sequence ; MAVEEVIEMQGLSLDPTSHR VMAGEEPLEMGPTEFKLLHF FMTHPERVYSREQLLNHVWG TNVYVEDRTVDVHIRRLRKA LEPGGHDRMVQTVRGTGYRF STRF ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 126 MET 2 127 ALA 3 128 VAL 4 129 GLU 5 130 GLU 6 131 VAL 7 132 ILE 8 133 GLU 9 134 MET 10 135 GLN 11 136 GLY 12 137 LEU 13 138 SER 14 139 LEU 15 140 ASP 16 141 PRO 17 142 THR 18 143 SER 19 144 HIS 20 145 ARG 21 146 VAL 22 147 MET 23 148 ALA 24 149 GLY 25 150 GLU 26 151 GLU 27 152 PRO 28 153 LEU 29 154 GLU 30 155 MET 31 156 GLY 32 157 PRO 33 158 THR 34 159 GLU 35 160 PHE 36 161 LYS 37 162 LEU 38 163 LEU 39 164 HIS 40 165 PHE 41 166 PHE 42 167 MET 43 168 THR 44 169 HIS 45 170 PRO 46 171 GLU 47 172 ARG 48 173 VAL 49 174 TYR 50 175 SER 51 176 ARG 52 177 GLU 53 178 GLN 54 179 LEU 55 180 LEU 56 181 ASN 57 182 HIS 58 183 VAL 59 184 TRP 60 185 GLY 61 186 THR 62 187 ASN 63 188 VAL 64 189 TYR 65 190 VAL 66 191 GLU 67 192 ASP 68 193 ARG 69 194 THR 70 195 VAL 71 196 ASP 72 197 VAL 73 198 HIS 74 199 ILE 75 200 ARG 76 201 ARG 77 202 LEU 78 203 ARG 79 204 LYS 80 205 ALA 81 206 LEU 82 207 GLU 83 208 PRO 84 209 GLY 85 210 GLY 86 211 HIS 87 212 ASP 88 213 ARG 89 214 MET 90 215 VAL 91 216 GLN 92 217 THR 93 218 VAL 94 219 ARG 95 220 GLY 96 221 THR 97 222 GLY 98 223 TYR 99 224 ARG 100 225 PHE 101 226 SER 102 227 THR 103 228 ARG 104 229 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-20 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 1GXP "Phob Effector Domain In Complex With Pho Box Dna." 100.00 106 100.00 100.00 5.38e-69 PDB 1GXQ "Crystal Structure Of The Phob Effector Domain" 100.00 106 100.00 100.00 5.38e-69 PDB 1QQI "Solution Structure Of The Dna-Binding And Transactivation Domain Of Phob From Escherichia Coli" 100.00 104 100.00 100.00 5.58e-69 PDB 2Z33 "Solution Structure Of The Dna Complex Of Phob Dna- BindingTRANSACTIVATION DOMAIN" 100.00 104 100.00 100.00 5.58e-69 PDB 3T72 "Phob(E)-Sigma70(4)-(Rnap-Betha-Flap-Tip-Helix)-Dna Transcription Activation Sub-Complex" 98.08 102 100.00 100.00 2.61e-67 DBJ BAB33872 "positive response regulator for pho regulon PhoB [Escherichia coli O157:H7 str. Sakai]" 100.00 229 100.00 100.00 7.16e-68 DBJ BAE76179 "DNA-binding response regulator in two-component regulatory system with PhoR (or CreC) [Escherichia coli str. K12 substr. W3110]" 100.00 229 100.00 100.00 7.16e-68 DBJ BAG75943 "two-component response regulator [Escherichia coli SE11]" 100.00 229 100.00 100.00 7.16e-68 DBJ BAI23770 "DNA-binding response regulator PhoB [Escherichia coli O26:H11 str. 11368]" 100.00 229 100.00 100.00 7.16e-68 DBJ BAI29241 "DNA-binding response regulator PhoB [Escherichia coli O103:H2 str. 12009]" 100.00 229 100.00 100.00 7.16e-68 EMBL CAA27659 "unnamed protein product [Escherichia coli]" 100.00 229 100.00 100.00 7.16e-68 EMBL CAA56927 "phoB [Shigella flexneri]" 100.00 229 98.08 99.04 2.50e-66 EMBL CAP74933 "Phosphate regulon transcriptional regulatory protein [Escherichia coli LF82]" 100.00 229 100.00 100.00 7.16e-68 EMBL CAQ30868 "PhoB transcriptional dual regulator [Escherichia coli BL21(DE3)]" 100.00 229 100.00 100.00 7.16e-68 EMBL CAQ97270 "DNA-binding response regulator in two-component regulatory system with PhoR (or CreC) [Escherichia coli IAI1]" 100.00 229 100.00 100.00 7.16e-68 GB AAA26535 "phosphate regulatory protein phoB [Shigella dysenteriae]" 100.00 229 99.04 99.04 3.86e-67 GB AAB18123 "phosphate regulon transcriptional regulatory protein phoB [Escherichia coli str. K-12 substr. MG1655]" 100.00 229 100.00 100.00 7.16e-68 GB AAC73502 "response regulator in two-component regulatory system with PhoR [Escherichia coli str. K-12 substr. MG1655]" 100.00 229 100.00 100.00 7.16e-68 GB AAG54745 "positive response regulator for pho regulon, sensor is PhoR (or CreC) [Escherichia coli O157:H7 str. EDL933]" 100.00 229 100.00 100.00 7.16e-68 GB AAL09901 "PhoB [CRIM plasmid pAH150]" 100.00 229 100.00 100.00 7.16e-68 REF NP_308476 "transcriptional regulator PhoB [Escherichia coli O157:H7 str. Sakai]" 100.00 229 100.00 100.00 7.16e-68 REF NP_414933 "response regulator in two-component regulatory system with PhoR [Escherichia coli str. K-12 substr. MG1655]" 100.00 229 100.00 100.00 7.16e-68 REF NP_706287 "transcriptional regulator PhoB [Shigella flexneri 2a str. 301]" 100.00 229 98.08 100.00 1.05e-66 REF WP_000113916 "DNA-binding response regulator [Shigella sonnei]" 100.00 229 100.00 100.00 6.93e-68 REF WP_000113917 "MULTISPECIES: DNA-binding response regulator [Escherichia]" 100.00 229 100.00 100.00 6.64e-68 SP P0AFJ5 "RecName: Full=Phosphate regulon transcriptional regulatory protein PhoB" 100.00 229 100.00 100.00 7.16e-68 SP P0AFJ6 "RecName: Full=Phosphate regulon transcriptional regulatory protein PhoB" 100.00 229 100.00 100.00 7.16e-68 SP P45606 "RecName: Full=Phosphate regulon transcriptional regulatory protein PhoB" 100.00 229 99.04 99.04 3.86e-67 SP P45607 "RecName: Full=Phosphate regulon transcriptional regulatory protein PhoB" 100.00 229 98.08 100.00 1.05e-66 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PhoB_DNA-binding_domain '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 $PhoB_DNA-binding_domain 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $PhoB_DNA-binding_domain . mM 1.0 2.0 '{U-95% 13C; U-90% 15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 0.1 na temperature 300 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'PhoB DNA-binding domain' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 2 ALA CA C 50.300 0.1 1 2 . 2 ALA HA H 4.130 0.01 1 3 . 2 ALA CB C 18.200 0.1 1 4 . 2 ALA HB H 1.580 0.01 1 5 . 3 VAL CA C 61.600 0.1 1 6 . 3 VAL HA H 4.180 0.01 1 7 . 3 VAL CB C 31.200 0.1 1 8 . 3 VAL HB H 2.150 0.01 1 9 . 3 VAL CG1 C 19.600 0.1 1 10 . 3 VAL HG1 H 1.000 0.01 1 11 . 3 VAL CG2 C 19.600 0.1 1 12 . 3 VAL HG2 H 1.000 0.01 1 13 . 4 GLU N N 124.300 0.1 1 14 . 4 GLU H H 8.630 0.01 1 15 . 4 GLU CA C 55.300 0.1 1 16 . 4 GLU HA H 4.390 0.01 1 17 . 4 GLU CB C 29.000 0.1 1 18 . 4 GLU HB3 H 2.080 0.01 2 19 . 4 GLU HB2 H 1.950 0.01 2 20 . 4 GLU HG2 H 2.320 0.01 1 21 . 4 GLU HG3 H 2.320 0.01 1 22 . 5 GLU N N 121.300 0.1 1 23 . 5 GLU H H 8.280 0.01 1 24 . 5 GLU CA C 54.900 0.1 1 25 . 5 GLU HA H 4.380 0.01 1 26 . 5 GLU CB C 29.900 0.1 1 27 . 5 GLU HB3 H 2.140 0.01 2 28 . 5 GLU HB2 H 1.970 0.01 2 29 . 5 GLU HG2 H 2.320 0.01 1 30 . 5 GLU HG3 H 2.320 0.01 1 31 . 6 VAL N N 119.400 0.1 1 32 . 6 VAL H H 7.980 0.01 1 33 . 6 VAL CA C 61.900 0.1 1 34 . 6 VAL HA H 4.320 0.01 1 35 . 6 VAL CB C 31.200 0.1 1 36 . 6 VAL HB H 2.020 0.01 1 37 . 6 VAL CG1 C 19.800 0.1 2 38 . 6 VAL HG1 H 0.860 0.01 2 39 . 6 VAL CG2 C 21.500 0.1 2 40 . 6 VAL HG2 H 1.020 0.01 2 41 . 7 ILE N N 128.100 0.1 1 42 . 7 ILE H H 8.740 0.01 1 43 . 7 ILE CA C 59.400 0.1 1 44 . 7 ILE HA H 4.310 0.01 1 45 . 7 ILE CB C 38.800 0.1 1 46 . 7 ILE HB H 1.820 0.01 1 47 . 7 ILE CG1 C 26.100 0.1 2 48 . 7 ILE HG12 H 1.690 0.01 1 49 . 7 ILE HG13 H 1.120 0.01 1 50 . 7 ILE CG2 C 17.200 0.1 2 51 . 7 ILE HG2 H 0.940 0.01 1 52 . 7 ILE CD1 C 13.400 0.1 1 53 . 7 ILE HD1 H 0.880 0.01 1 54 . 8 GLU N N 126.500 0.1 1 55 . 8 GLU H H 8.570 0.01 1 56 . 8 GLU CA C 53.400 0.1 1 57 . 8 GLU HA H 5.480 0.01 1 58 . 8 GLU CB C 31.100 0.1 1 59 . 8 GLU HB3 H 1.980 0.01 2 60 . 8 GLU HB2 H 1.810 0.01 2 61 . 8 GLU CG C 34.900 0.1 1 62 . 8 GLU HG2 H 2.170 0.01 2 63 . 8 GLU HG3 H 1.960 0.01 2 64 . 9 MET N N 122.700 0.1 1 65 . 9 MET H H 8.960 0.01 1 66 . 9 MET CA C 54.400 0.1 1 67 . 9 MET HA H 4.640 0.01 1 68 . 9 MET CB C 35.100 0.1 1 69 . 9 MET HB3 H 2.200 0.01 2 70 . 9 MET HB2 H 1.950 0.01 2 71 . 9 MET CG C 30.800 0.1 1 72 . 9 MET HG2 H 2.610 0.01 2 73 . 9 MET HG3 H 2.530 0.01 2 74 . 9 MET CE C 16.500 0.1 1 75 . 9 MET HE H 2.250 0.01 1 76 . 10 GLN N N 120.900 0.1 1 77 . 10 GLN H H 9.250 0.01 1 78 . 10 GLN CA C 55.000 0.1 1 79 . 10 GLN HA H 4.050 0.01 1 80 . 10 GLN CB C 26.100 0.1 1 81 . 10 GLN HB3 H 2.140 0.01 1 82 . 10 GLN HB2 H 2.640 0.01 1 83 . 10 GLN CG C 32.800 0.1 1 84 . 10 GLN HG2 H 2.530 0.01 2 85 . 10 GLN HG3 H 2.500 0.01 2 86 . 10 GLN NE2 N 111.600 0.1 1 87 . 10 GLN HE21 H 7.620 0.01 2 88 . 10 GLN HE22 H 6.880 0.01 2 89 . 11 GLY N N 107.100 0.1 1 90 . 11 GLY H H 8.970 0.01 1 91 . 11 GLY CA C 44.300 0.1 1 92 . 11 GLY HA2 H 4.530 0.01 2 93 . 11 GLY HA3 H 3.740 0.01 2 94 . 12 LEU N N 126.000 0.1 1 95 . 12 LEU H H 8.080 0.01 1 96 . 12 LEU CA C 52.200 0.1 1 97 . 12 LEU HA H 4.950 0.01 1 98 . 12 LEU CB C 42.000 0.1 1 99 . 12 LEU HB3 H 1.900 0.01 1 100 . 12 LEU HB2 H 0.410 0.01 1 101 . 12 LEU CG C 25.400 0.1 1 102 . 12 LEU HG H 1.160 0.01 1 103 . 12 LEU CD1 C 22.500 0.1 1 104 . 12 LEU HD1 H 0.650 0.01 2 105 . 12 LEU CD2 C 25.800 0.1 1 106 . 12 LEU HD2 H 0.850 0.01 2 107 . 13 SER N N 119.800 0.1 1 108 . 13 SER H H 9.320 0.01 1 109 . 13 SER CA C 54.600 0.1 1 110 . 13 SER HA H 5.590 0.01 1 111 . 13 SER CB C 64.700 0.1 1 112 . 13 SER HB3 H 3.630 0.01 1 113 . 13 SER HB2 H 3.630 0.01 1 114 . 14 LEU N N 126.300 0.1 1 115 . 14 LEU H H 9.200 0.01 1 116 . 14 LEU CA C 54.000 0.1 1 117 . 14 LEU HA H 4.870 0.01 1 118 . 14 LEU CB C 44.800 0.1 1 119 . 14 LEU HB3 H 1.580 0.01 1 120 . 14 LEU HB2 H 1.420 0.01 1 121 . 14 LEU CG C 26.300 0.1 1 122 . 14 LEU HG H 1.270 0.01 1 123 . 14 LEU CD1 C 25.100 0.1 1 124 . 14 LEU HD1 H 0.240 0.01 2 125 . 14 LEU CD2 C 23.600 0.1 1 126 . 14 LEU HD2 H 0.380 0.01 2 127 . 15 ASP N N 126.100 0.1 1 128 . 15 ASP H H 8.730 0.01 1 129 . 15 ASP CA C 48.500 0.1 1 130 . 15 ASP HA H 5.340 0.01 1 131 . 15 ASP CB C 41.600 0.1 1 132 . 15 ASP HB3 H 3.220 0.01 1 133 . 15 ASP HB2 H 2.560 0.01 1 134 . 16 PRO CA C 63.000 0.1 1 135 . 16 PRO HA H 4.120 0.01 1 136 . 16 PRO CB C 31.200 0.1 1 137 . 16 PRO HB3 H 2.020 0.01 1 138 . 16 PRO HB2 H 2.020 0.01 1 139 . 16 PRO CG C 25.700 0.1 1 140 . 16 PRO HG2 H 2.060 0.01 2 141 . 16 PRO HG3 H 1.780 0.01 2 142 . 16 PRO CD C 50.100 0.1 1 143 . 16 PRO HD2 H 4.180 0.01 2 144 . 16 PRO HD3 H 3.900 0.01 2 145 . 17 THR N N 113.500 0.1 1 146 . 17 THR H H 8.330 0.01 1 147 . 17 THR CA C 63.800 0.1 1 148 . 17 THR HA H 4.190 0.01 1 149 . 17 THR CB C 67.000 0.1 1 150 . 17 THR HB H 4.280 0.01 1 151 . 17 THR CG2 C 20.600 0.1 1 152 . 17 THR HG2 H 1.260 0.01 1 153 . 18 SER N N 114.300 0.1 1 154 . 18 SER H H 7.450 0.01 1 155 . 18 SER CA C 57.100 0.1 1 156 . 18 SER HA H 4.390 0.01 1 157 . 18 SER CB C 63.100 0.1 1 158 . 18 SER HB3 H 3.890 0.01 2 159 . 18 SER HB2 H 3.780 0.01 2 160 . 19 HIS N N 115.700 0.1 1 161 . 19 HIS H H 7.940 0.01 1 162 . 19 HIS CA C 55.500 0.1 1 163 . 19 HIS HA H 3.740 0.01 1 164 . 19 HIS CB C 24.000 0.1 1 165 . 19 HIS HB3 H 2.520 0.01 1 166 . 19 HIS HB2 H 3.120 0.01 1 167 . 19 HIS HD1 H 6.610 0.01 4 168 . 19 HIS HD2 H 6.610 0.01 4 169 . 19 HIS HE1 H 8.200 0.01 1 170 . 20 ARG N N 117.800 0.1 1 171 . 20 ARG H H 7.580 0.01 1 172 . 20 ARG CA C 54.800 0.1 1 173 . 20 ARG HA H 4.620 0.01 1 174 . 20 ARG CB C 31.800 0.1 1 175 . 20 ARG HB3 H 1.740 0.01 1 176 . 20 ARG HB2 H 1.740 0.01 1 177 . 20 ARG CG C 25.800 0.1 1 178 . 20 ARG HG2 H 1.540 0.01 1 179 . 20 ARG HG3 H 1.540 0.01 1 180 . 20 ARG CD C 42.200 0.1 1 181 . 20 ARG HD2 H 3.260 0.01 1 182 . 20 ARG HD3 H 3.260 0.01 1 183 . 21 VAL N N 127.800 0.1 1 184 . 21 VAL H H 9.210 0.01 1 185 . 21 VAL CA C 59.300 0.1 1 186 . 21 VAL HA H 9.200 0.01 1 187 . 21 VAL CB C 32.700 0.1 1 188 . 21 VAL HB H 2.080 0.01 1 189 . 21 VAL CG1 C 20.800 0.1 1 190 . 21 VAL HG1 H 0.910 0.01 2 191 . 21 VAL CG2 C 21.100 0.1 1 192 . 21 VAL HG2 H 1.110 0.01 2 193 . 22 MET N N 124.400 0.1 1 194 . 22 MET H H 9.030 0.01 1 195 . 22 MET CA C 52.300 0.1 1 196 . 22 MET HA H 5.190 0.01 1 197 . 22 MET CB C 34.700 0.1 1 198 . 22 MET HB3 H 1.900 0.01 1 199 . 22 MET HB2 H 1.900 0.01 1 200 . 22 MET CG C 30.300 0.1 1 201 . 22 MET HG2 H 2.480 0.01 2 202 . 22 MET HG3 H 2.230 0.01 2 203 . 22 MET CE C 15.200 0.1 1 204 . 22 MET HE H 1.920 0.01 1 205 . 23 ALA N N 124.900 0.1 1 206 . 23 ALA H H 8.900 0.01 1 207 . 23 ALA CA C 48.900 0.1 1 208 . 23 ALA HA H 5.020 0.01 1 209 . 23 ALA CB C 18.300 0.1 1 210 . 23 ALA HB H 1.490 0.01 1 211 . 24 GLY N N 115.000 0.1 1 212 . 24 GLY H H 8.850 0.01 1 213 . 24 GLY CA C 46.200 0.1 1 214 . 24 GLY HA2 H 4.120 0.01 2 215 . 24 GLY HA3 H 3.780 0.01 2 216 . 25 GLU N N 124.600 0.1 1 217 . 25 GLU H H 9.070 0.01 1 218 . 25 GLU CA C 55.100 0.1 1 219 . 25 GLU HA H 4.360 0.01 1 220 . 25 GLU CB C 28.600 0.1 1 221 . 25 GLU HB3 H 1.940 0.01 1 222 . 25 GLU HB2 H 2.290 0.01 1 223 . 25 GLU CG C 35.100 0.1 1 224 . 25 GLU HG2 H 2.300 0.01 1 225 . 25 GLU HG3 H 2.300 0.01 1 226 . 26 GLU N N 121.900 0.1 1 227 . 26 GLU H H 8.090 0.01 1 228 . 26 GLU CA C 51.900 0.1 1 229 . 26 GLU HA H 4.950 0.01 1 230 . 26 GLU CB C 30.600 0.1 1 231 . 26 GLU HB3 H 2.240 0.01 2 232 . 26 GLU HB2 H 2.130 0.01 2 233 . 26 GLU CG C 34.100 0.1 1 234 . 26 GLU HG2 H 2.350 0.01 1 235 . 26 GLU HG3 H 2.350 0.01 1 236 . 27 PRO CA C 61.600 0.1 1 237 . 27 PRO HA H 5.080 0.01 1 238 . 27 PRO CB C 31.000 0.1 1 239 . 27 PRO HB3 H 2.280 0.01 2 240 . 27 PRO HB2 H 2.020 0.01 2 241 . 27 PRO CG C 26.100 0.1 1 242 . 27 PRO HG2 H 2.260 0.01 2 243 . 27 PRO HG3 H 2.010 0.01 2 244 . 27 PRO CD C 49.500 0.1 1 245 . 27 PRO HD2 H 4.090 0.01 2 246 . 27 PRO HD3 H 3.920 0.01 2 247 . 28 LEU N N 123.000 0.1 1 248 . 28 LEU H H 8.700 0.01 1 249 . 28 LEU CA C 52.000 0.1 1 250 . 28 LEU HA H 4.820 0.01 1 251 . 28 LEU CB C 41.600 0.1 1 252 . 28 LEU HB3 H 1.270 0.01 1 253 . 28 LEU HB2 H 1.520 0.01 1 254 . 28 LEU CG C 25.400 0.1 1 255 . 28 LEU HG H 1.680 0.01 1 256 . 28 LEU CD1 C 24.900 0.1 1 257 . 28 LEU HD1 H 0.930 0.01 2 258 . 28 LEU CD2 C 20.800 0.1 1 259 . 28 LEU HD2 H 1.010 0.01 2 260 . 29 GLU N N 123.100 0.1 1 261 . 29 GLU H H 8.620 0.01 1 262 . 29 GLU CA C 54.500 0.1 1 263 . 29 GLU HA H 4.650 0.01 1 264 . 29 GLU CB C 29.500 0.1 1 265 . 29 GLU HB3 H 2.020 0.01 1 266 . 29 GLU HB2 H 2.020 0.01 1 267 . 29 GLU CG C 34.700 0.1 1 268 . 29 GLU HG2 H 2.290 0.01 1 269 . 29 GLU HG3 H 2.290 0.01 1 270 . 30 MET N N 120.300 0.1 1 271 . 30 MET H H 8.430 0.01 1 272 . 30 MET CA C 53.600 0.1 1 273 . 30 MET HA H 4.870 0.01 1 274 . 30 MET CB C 33.700 0.1 1 275 . 30 MET HB3 H 2.310 0.01 1 276 . 30 MET HB2 H 2.020 0.01 1 277 . 30 MET CG C 28.700 0.1 1 278 . 30 MET HG2 H 2.630 0.01 2 279 . 30 MET HG3 H 2.560 0.01 2 280 . 30 MET CE C 15.400 0.1 1 281 . 30 MET HE H 1.830 0.01 1 282 . 31 GLY N N 109.500 0.1 1 283 . 31 GLY H H 8.700 0.01 1 284 . 31 GLY CA C 43.600 0.1 1 285 . 31 GLY HA2 H 4.520 0.01 2 286 . 31 GLY HA3 H 4.140 0.01 2 287 . 32 PRO CA C 63.900 0.1 1 288 . 32 PRO HA H 4.470 0.01 1 289 . 32 PRO CB C 30.600 0.1 1 290 . 32 PRO HB3 H 2.390 0.01 1 291 . 32 PRO HB2 H 2.390 0.01 1 292 . 32 PRO CG C 26.200 0.1 1 293 . 32 PRO HG2 H 2.190 0.01 2 294 . 32 PRO HG3 H 2.140 0.01 2 295 . 32 PRO CD C 48.500 0.1 1 296 . 32 PRO HD3 H 3.960 0.01 2 297 . 32 PRO HD2 H 3.770 0.01 2 298 . 33 THR N N 117.300 0.1 1 299 . 33 THR H H 8.870 0.01 1 300 . 33 THR CA C 65.400 0.1 1 301 . 33 THR HA H 3.650 0.01 1 302 . 33 THR CB C 66.300 0.1 1 303 . 33 THR HB H 3.900 0.01 1 304 . 33 THR HG2 H 0.320 0.01 1 305 . 33 THR CG2 C 20.700 0.01 1 306 . 34 GLU N N 122.000 0.1 1 307 . 34 GLU H H 8.060 0.01 1 308 . 34 GLU CA C 61.500 0.1 1 309 . 34 GLU HA H 3.850 0.01 1 310 . 34 GLU CB C 27.700 0.1 1 311 . 34 GLU HB3 H 2.070 0.01 1 312 . 34 GLU HB2 H 2.490 0.01 1 313 . 34 GLU CG C 38.400 0.1 1 314 . 34 GLU HG2 H 2.490 0.01 2 315 . 34 GLU HG3 H 2.310 0.01 2 316 . 35 PHE N N 118.900 0.1 1 317 . 35 PHE H H 8.440 0.01 1 318 . 35 PHE CA C 61.300 0.1 1 319 . 35 PHE HA H 3.920 0.01 1 320 . 35 PHE CB C 38.000 0.1 1 321 . 35 PHE HB3 H 3.170 0.01 1 322 . 35 PHE HB2 H 3.010 0.01 1 323 . 35 PHE HD1 H 6.990 0.01 1 324 . 35 PHE HD2 H 6.990 0.01 1 325 . 35 PHE HE1 H 6.850 0.01 1 326 . 35 PHE HE2 H 6.850 0.01 1 327 . 35 PHE HZ H 6.700 0.01 1 328 . 36 LYS N N 118.900 0.1 1 329 . 36 LYS H H 7.930 0.01 1 330 . 36 LYS CA C 58.700 0.1 1 331 . 36 LYS HA H 3.910 0.01 1 332 . 36 LYS CB C 31.600 0.1 1 333 . 36 LYS HB3 H 1.710 0.01 1 334 . 36 LYS HB2 H 1.810 0.01 1 335 . 36 LYS CG C 24.400 0.1 1 336 . 36 LYS HG2 H 1.670 0.01 2 337 . 36 LYS HG3 H 1.400 0.01 2 338 . 36 LYS CD C 28.100 0.1 1 339 . 36 LYS HD2 H 1.580 0.01 1 340 . 36 LYS HD3 H 1.580 0.01 1 341 . 36 LYS CE C 40.700 0.1 1 342 . 36 LYS HE2 H 2.900 0.01 1 343 . 36 LYS HE3 H 2.900 0.01 1 344 . 37 LEU N N 120.800 0.1 1 345 . 37 LEU H H 8.090 0.01 1 346 . 37 LEU CA C 56.400 0.1 1 347 . 37 LEU HA H 3.660 0.01 1 348 . 37 LEU CB C 41.400 0.1 1 349 . 37 LEU HB3 H 1.620 0.01 1 350 . 37 LEU HB2 H 1.620 0.01 1 351 . 37 LEU CG C 25.200 0.1 1 352 . 37 LEU HG H 1.460 0.01 1 353 . 37 LEU CD1 C 23.700 0.1 2 354 . 37 LEU HD1 H 0.780 0.01 2 355 . 37 LEU CD2 C 23.600 0.1 2 356 . 37 LEU HD2 H 0.670 0.01 2 357 . 38 LEU N N 120.000 0.1 1 358 . 38 LEU H H 8.560 0.01 1 359 . 38 LEU CA C 56.500 0.1 1 360 . 38 LEU HA H 3.990 0.01 1 361 . 38 LEU CB C 38.700 0.1 1 362 . 38 LEU HB3 H 1.650 0.01 1 363 . 38 LEU HB2 H 1.650 0.01 1 364 . 38 LEU CG C 25.000 0.1 1 365 . 38 LEU HG H 1.370 0.01 1 366 . 38 LEU CD1 C 25.900 0.1 1 367 . 38 LEU HD1 H 0.810 0.01 2 368 . 38 LEU CD2 C 25.900 0.1 1 369 . 38 LEU HD2 H 0.800 0.01 2 370 . 39 HIS N N 118.500 0.1 1 371 . 39 HIS H H 8.880 0.01 1 372 . 39 HIS CA C 57.400 0.1 1 373 . 39 HIS HA H 3.790 0.01 1 374 . 39 HIS CB C 29.700 0.1 1 375 . 39 HIS HB3 H 2.980 0.01 1 376 . 39 HIS HB2 H 2.480 0.01 1 377 . 39 HIS HD2 H 6.670 0.01 1 378 . 39 HIS HE1 H 7.840 0.01 1 379 . 40 PHE N N 120.300 0.1 1 380 . 40 PHE H H 7.980 0.01 1 381 . 40 PHE CA C 61.300 0.1 1 382 . 40 PHE HA H 3.640 0.01 1 383 . 40 PHE CB C 37.100 0.1 1 384 . 40 PHE HB3 H 2.690 0.01 1 385 . 40 PHE HB2 H 2.810 0.01 1 386 . 40 PHE HD1 H 6.240 0.01 1 387 . 40 PHE HD2 H 6.240 0.01 1 388 . 40 PHE HE1 H 5.670 0.01 1 389 . 40 PHE HE2 H 5.670 0.01 1 390 . 40 PHE HZ H 5.400 0.01 1 391 . 41 PHE N N 121.400 0.1 1 392 . 41 PHE H H 8.650 0.01 1 393 . 41 PHE CA C 59.100 0.1 1 394 . 41 PHE HA H 4.120 0.01 1 395 . 41 PHE CB C 36.700 0.1 1 396 . 41 PHE HB3 H 2.640 0.01 1 397 . 41 PHE HB2 H 2.640 0.01 1 398 . 41 PHE HD1 H 7.270 0.01 1 399 . 41 PHE HD2 H 7.270 0.01 1 400 . 41 PHE HE1 H 7.210 0.01 1 401 . 41 PHE HE2 H 7.210 0.01 1 402 . 41 PHE HZ H 7.050 0.01 1 403 . 42 MET N N 113.400 0.1 1 404 . 42 MET H H 8.650 0.01 1 405 . 42 MET CA C 58.100 0.1 1 406 . 42 MET HA H 3.510 0.01 1 407 . 42 MET CB C 33.100 0.1 1 408 . 42 MET HB3 H 2.070 0.01 1 409 . 42 MET HB2 H 1.630 0.01 1 410 . 42 MET CG C 32.200 0.1 1 411 . 42 MET HG2 H 2.250 0.01 2 412 . 42 MET HG3 H 1.900 0.01 2 413 . 42 MET CE C 16.000 0.1 1 414 . 42 MET HE H 1.900 0.01 1 415 . 43 THR N N 102.900 0.1 1 416 . 43 THR H H 7.130 0.01 1 417 . 43 THR CA C 59.800 0.1 1 418 . 43 THR HA H 4.170 0.01 1 419 . 43 THR CB C 69.000 0.1 1 420 . 43 THR HB H 4.050 0.01 1 421 . 43 THR CG2 C 21.200 0.1 1 422 . 43 THR HG2 H 1.090 0.01 1 423 . 44 HIS N N 121.200 0.1 1 424 . 44 HIS H H 7.460 0.01 1 425 . 44 HIS CA C 53.400 0.1 1 426 . 44 HIS HA H 4.740 0.01 1 427 . 44 HIS CB C 26.700 0.1 1 428 . 44 HIS HB3 H 3.560 0.01 1 429 . 44 HIS HB2 H 2.200 0.01 1 430 . 44 HIS HD2 H 6.940 0.01 1 431 . 44 HIS HE1 H 8.130 0.01 1 432 . 45 PRO CA C 63.100 0.1 1 433 . 45 PRO HA H 5.030 0.01 1 434 . 45 PRO CB C 31.800 0.1 1 435 . 45 PRO HB3 H 2.380 0.01 2 436 . 45 PRO HB2 H 2.290 0.01 2 437 . 45 PRO CG C 25.900 0.1 1 438 . 45 PRO HG2 H 2.070 0.01 1 439 . 45 PRO HG3 H 2.070 0.01 1 440 . 45 PRO CD C 48.200 0.1 1 441 . 45 PRO HD3 H 3.350 0.01 1 442 . 45 PRO HD2 H 3.350 0.01 1 443 . 46 GLU N N 111.800 0.1 1 444 . 46 GLU H H 9.730 0.01 1 445 . 46 GLU CA C 56.800 0.1 1 446 . 46 GLU HA H 4.000 0.01 1 447 . 46 GLU CB C 25.500 0.1 1 448 . 46 GLU HB3 H 2.440 0.01 1 449 . 46 GLU HB2 H 2.440 0.01 1 450 . 46 GLU CG C 34.000 0.1 1 451 . 46 GLU HG2 H 2.570 0.01 2 452 . 46 GLU HG3 H 2.270 0.01 2 453 . 47 ARG N N 120.000 0.1 1 454 . 47 ARG H H 7.870 0.01 1 455 . 47 ARG CA C 54.000 0.1 1 456 . 47 ARG HA H 4.550 0.01 1 457 . 47 ARG CB C 31.600 0.1 1 458 . 47 ARG HB3 H 1.810 0.01 2 459 . 47 ARG HB2 H 1.670 0.01 2 460 . 47 ARG CG C 25.700 0.1 1 461 . 47 ARG HG2 H 1.630 0.01 2 462 . 47 ARG HG3 H 1.440 0.01 2 463 . 47 ARG CD C 42.000 0.1 1 464 . 47 ARG HD2 H 3.230 0.01 1 465 . 47 ARG HD3 H 3.230 0.01 1 466 . 48 VAL N N 122.600 0.1 1 467 . 48 VAL H H 8.410 0.01 1 468 . 48 VAL CA C 60.900 0.1 1 469 . 48 VAL HA H 4.370 0.01 1 470 . 48 VAL CB C 30.700 0.1 1 471 . 48 VAL HB H 1.950 0.01 1 472 . 48 VAL CG1 C 21.500 0.1 1 473 . 48 VAL HG1 H 0.980 0.01 2 474 . 48 VAL CG2 C 20.100 0.1 1 475 . 48 VAL HG2 H 0.770 0.01 2 476 . 49 TYR N N 126.800 0.1 1 477 . 49 TYR H H 9.480 0.01 1 478 . 49 TYR CA C 56.600 0.1 1 479 . 49 TYR HA H 5.100 0.01 1 480 . 49 TYR CB C 41.400 0.1 1 481 . 49 TYR HB3 H 3.190 0.01 1 482 . 49 TYR HB2 H 2.840 0.01 1 483 . 49 TYR HD1 H 6.990 0.01 1 484 . 49 TYR HD2 H 6.990 0.01 1 485 . 49 TYR HE1 H 7.330 0.01 1 486 . 49 TYR HE2 H 7.330 0.01 1 487 . 50 SER N N 117.800 0.1 1 488 . 50 SER H H 9.290 0.01 1 489 . 50 SER CA C 55.400 0.1 1 490 . 50 SER HA H 5.050 0.01 1 491 . 50 SER CB C 64.600 0.1 1 492 . 50 SER HB3 H 4.190 0.01 1 493 . 50 SER HB2 H 4.650 0.01 1 494 . 51 ARG N N 119.700 0.1 1 495 . 51 ARG H H 9.220 0.01 1 496 . 51 ARG CA C 60.600 0.1 1 497 . 51 ARG HA H 4.090 0.01 1 498 . 51 ARG CB C 28.400 0.1 1 499 . 51 ARG HB3 H 2.020 0.01 1 500 . 51 ARG HB2 H 2.020 0.01 1 501 . 51 ARG CD C 42.000 0.1 1 502 . 51 ARG HD2 H 3.430 0.01 1 503 . 51 ARG HD3 H 3.430 0.01 1 504 . 52 GLU N N 117.600 0.01 1 505 . 52 GLU H H 8.840 0.01 1 506 . 52 GLU CA C 59.100 0.1 1 507 . 52 GLU HA H 3.950 0.01 1 508 . 52 GLU CB C 28.000 0.1 1 509 . 52 GLU HB3 H 2.160 0.01 2 510 . 52 GLU HB2 H 1.990 0.01 2 511 . 52 GLU CG C 35.300 0.1 1 512 . 52 GLU HG2 H 2.350 0.01 2 513 . 52 GLU HG3 H 2.320 0.01 2 514 . 53 GLN N N 118.300 0.1 1 515 . 53 GLN H H 8.010 0.01 1 516 . 53 GLN CA C 57.600 0.1 1 517 . 53 GLN HA H 4.210 0.01 1 518 . 53 GLN CB C 28.200 0.1 1 519 . 53 GLN HB3 H 2.220 0.01 1 520 . 53 GLN HB2 H 2.790 0.01 1 521 . 53 GLN HG2 H 2.530 0.01 2 522 . 53 GLN HG3 H 2.490 0.01 2 523 . 53 GLN NE2 N 112.100 0.1 1 524 . 53 GLN HE21 H 7.850 0.01 2 525 . 53 GLN HE22 H 7.070 0.01 2 526 . 54 LEU N N 119.300 0.1 1 527 . 54 LEU H H 8.460 0.01 1 528 . 54 LEU CA C 57.000 0.1 1 529 . 54 LEU HA H 3.620 0.01 1 530 . 54 LEU CB C 40.700 0.1 1 531 . 54 LEU HB3 H 1.100 0.01 1 532 . 54 LEU HB2 H 2.110 0.01 1 533 . 54 LEU CG C 25.600 0.1 1 534 . 54 LEU HG H 1.880 0.01 1 535 . 54 LEU CD1 C 25.400 0.1 1 536 . 54 LEU HD1 H 0.900 0.01 2 537 . 54 LEU CD2 C 22.000 0.1 1 538 . 54 LEU HD2 H 0.290 0.01 2 539 . 55 LEU N N 120.200 0.1 1 540 . 55 LEU H H 8.620 0.01 1 541 . 55 LEU CA C 57.400 0.1 1 542 . 55 LEU HA H 4.350 0.01 1 543 . 55 LEU CB C 40.200 0.1 1 544 . 55 LEU HB3 H 1.580 0.01 1 545 . 55 LEU HB2 H 1.870 0.01 1 546 . 55 LEU CG C 25.600 0.1 1 547 . 55 LEU HG H 1.520 0.01 1 548 . 55 LEU CD1 C 23.800 0.1 1 549 . 55 LEU HD1 H 0.630 0.01 2 550 . 55 LEU CD2 C 22.300 0.1 1 551 . 55 LEU HD2 H 0.340 0.01 2 552 . 56 ASN H H 7.810 0.01 1 553 . 56 ASN CA C 55.000 0.1 1 554 . 56 ASN HA H 4.260 0.01 1 555 . 56 ASN CB C 37.500 0.1 1 556 . 56 ASN HB3 H 2.590 0.01 1 557 . 56 ASN HB2 H 2.770 0.01 1 558 . 56 ASN ND2 N 111.400 0.1 1 559 . 56 ASN HD21 H 7.310 0.01 2 560 . 56 ASN HD22 H 6.980 0.01 2 561 . 57 HIS N N 114.500 0.1 1 562 . 57 HIS H H 8.060 0.01 1 563 . 57 HIS CA C 57.900 0.1 1 564 . 57 HIS HA H 4.240 0.01 1 565 . 57 HIS CB C 29.900 0.1 1 566 . 57 HIS HB3 H 2.360 0.01 1 567 . 57 HIS HB2 H 2.070 0.01 1 568 . 57 HIS HD2 H 6.560 0.01 1 569 . 57 HIS HE1 H 7.940 0.01 1 570 . 58 VAL N N 116.900 0.1 1 571 . 58 VAL H H 8.310 0.01 1 572 . 58 VAL CA C 63.200 0.1 1 573 . 58 VAL HA H 3.570 0.01 1 574 . 58 VAL CB C 29.600 0.1 1 575 . 58 VAL HB H 1.910 0.01 1 576 . 58 VAL CG1 C 20.800 0.1 1 577 . 58 VAL HG1 H 0.230 0.01 2 578 . 58 VAL CG2 C 18.800 0.1 1 579 . 58 VAL HG2 H -0.270 0.01 2 580 . 59 TRP N N 120.100 0.1 1 581 . 59 TRP H H 7.890 0.01 1 582 . 59 TRP CA C 60.500 0.1 1 583 . 59 TRP HA H 4.530 0.01 1 584 . 59 TRP CB C 29.300 0.1 1 585 . 59 TRP HB3 H 3.200 0.01 1 586 . 59 TRP HB2 H 3.530 0.01 1 587 . 59 TRP HD1 H 7.230 0.01 1 588 . 59 TRP NE1 N 128.800 0.1 1 589 . 59 TRP HE1 H 10.040 0.01 1 590 . 59 TRP HE3 H 7.820 0.01 1 591 . 59 TRP HZ2 H 6.530 0.01 2 592 . 59 TRP HZ3 H 6.530 0.01 2 593 . 59 TRP HH2 H 6.780 0.01 1 594 . 60 GLY N N 107.800 0.1 1 595 . 60 GLY H H 7.860 0.01 1 596 . 60 GLY CA C 44.100 0.1 1 597 . 60 GLY HA2 H 4.300 0.01 2 598 . 60 GLY HA3 H 4.010 0.01 2 599 . 61 THR N N 110.900 0.1 1 600 . 61 THR H H 8.080 0.01 1 601 . 61 THR CA C 60.500 0.1 1 602 . 61 THR HA H 4.460 0.01 1 603 . 61 THR CB C 68.200 0.1 1 604 . 61 THR HB H 4.310 0.01 1 605 . 61 THR CG2 C 20.000 0.1 1 606 . 61 THR HG2 H 1.200 0.01 1 607 . 62 ASN N N 119.800 0.1 1 608 . 62 ASN H H 8.520 0.01 1 609 . 62 ASN CA C 52.200 0.1 1 610 . 62 ASN HA H 4.740 0.01 1 611 . 62 ASN CB C 37.300 0.1 1 612 . 62 ASN HB3 H 2.880 0.01 1 613 . 62 ASN HB2 H 2.880 0.01 1 614 . 62 ASN ND2 N 112.500 0.1 1 615 . 62 ASN HD21 H 7.640 0.01 2 616 . 62 ASN HD22 H 6.950 0.01 2 617 . 63 VAL N N 117.000 0.1 1 618 . 63 VAL H H 7.580 0.01 1 619 . 63 VAL CA C 60.200 0.1 1 620 . 63 VAL HA H 4.210 0.01 1 621 . 63 VAL CB C 32.100 0.1 1 622 . 63 VAL HB H 2.000 0.01 1 623 . 63 VAL CG1 C 18.600 0.1 2 624 . 63 VAL HG1 H 0.830 0.01 2 625 . 63 VAL CG2 C 19.700 0.1 2 626 . 63 VAL HG2 H 0.870 0.01 2 627 . 64 TYR N N 124.000 0.1 1 628 . 64 TYR H H 8.440 0.01 1 629 . 64 TYR CA C 56.800 0.1 1 630 . 64 TYR HA H 4.580 0.01 1 631 . 64 TYR CB C 36.900 0.1 1 632 . 64 TYR HB3 H 3.010 0.01 2 633 . 64 TYR HB2 H 2.950 0.01 2 634 . 64 TYR HD1 H 7.100 0.01 1 635 . 64 TYR HD2 H 7.100 0.01 1 636 . 64 TYR HE1 H 6.820 0.01 1 637 . 64 TYR HE2 H 6.820 0.01 1 638 . 65 VAL N N 122.200 0.1 1 639 . 65 VAL H H 7.450 0.01 1 640 . 65 VAL CA C 59.500 0.1 1 641 . 65 VAL HA H 4.060 0.01 1 642 . 65 VAL CB C 32.800 0.1 1 643 . 65 VAL HB H 1.770 0.01 1 644 . 65 VAL CG1 C 18.600 0.1 2 645 . 65 VAL HG1 H 0.570 0.01 2 646 . 65 VAL CG2 C 20.000 0.1 2 647 . 65 VAL HG2 H 0.610 0.01 2 648 . 66 GLU N N 122.000 0.1 1 649 . 66 GLU H H 8.290 0.01 1 650 . 66 GLU CA C 54.700 0.1 1 651 . 66 GLU HA H 4.290 0.01 1 652 . 66 GLU CB C 29.400 0.1 1 653 . 66 GLU HB3 H 2.190 0.01 2 654 . 66 GLU HB2 H 1.990 0.01 2 655 . 66 GLU CG C 35.000 0.1 1 656 . 66 GLU HG2 H 2.340 0.01 1 657 . 66 GLU HG3 H 2.340 0.01 1 658 . 67 ASP N N 122.900 0.1 1 659 . 67 ASP H H 8.670 0.01 1 660 . 67 ASP CA C 55.800 0.1 1 661 . 67 ASP HA H 4.220 0.01 1 662 . 67 ASP CB C 38.900 0.1 1 663 . 67 ASP HB3 H 2.700 0.01 2 664 . 67 ASP HB2 H 2.630 0.01 2 665 . 68 ARG N N 116.700 0.1 1 666 . 68 ARG H H 8.350 0.01 1 667 . 68 ARG CA C 56.300 0.1 1 668 . 68 ARG HA H 4.350 0.01 1 669 . 68 ARG CB C 28.200 0.1 1 670 . 68 ARG HB3 H 1.950 0.01 1 671 . 68 ARG HB2 H 1.950 0.01 1 672 . 68 ARG CG C 25.600 0.1 1 673 . 68 ARG HG2 H 1.650 0.01 1 674 . 68 ARG HG3 H 1.650 0.01 1 675 . 68 ARG CD C 42.000 0.1 1 676 . 68 ARG HD2 H 3.210 0.01 1 677 . 68 ARG HD3 H 3.210 0.01 1 678 . 69 THR N N 116.300 0.1 1 679 . 69 THR H H 7.840 0.01 1 680 . 69 THR CA C 64.800 0.1 1 681 . 69 THR HA H 3.990 0.01 1 682 . 69 THR CB C 67.900 0.1 1 683 . 69 THR HB H 3.990 0.01 1 684 . 69 THR CG2 C 20.500 0.1 1 685 . 69 THR HG2 H 1.030 0.01 1 686 . 70 VAL N N 120.300 0.1 1 687 . 70 VAL H H 7.750 0.01 1 688 . 70 VAL CA C 65.700 0.1 1 689 . 70 VAL HA H 3.560 0.01 1 690 . 70 VAL CB C 30.300 0.1 1 691 . 70 VAL HB H 2.160 0.01 1 692 . 70 VAL CG1 C 21.300 0.1 1 693 . 70 VAL HG1 H 0.780 0.01 2 694 . 70 VAL CG2 C 20.700 0.1 1 695 . 70 VAL HG2 H 0.980 0.01 2 696 . 71 ASP N N 118.100 0.1 1 697 . 71 ASP H H 7.810 0.01 1 698 . 71 ASP CA C 56.700 0.1 1 699 . 71 ASP HA H 4.260 0.01 1 700 . 71 ASP CB C 39.300 0.1 1 701 . 71 ASP HB3 H 2.790 0.01 1 702 . 71 ASP HB2 H 2.870 0.01 1 703 . 72 VAL N N 119.200 0.1 1 704 . 72 VAL H H 8.040 0.01 1 705 . 72 VAL CA C 65.100 0.1 1 706 . 72 VAL HA H 3.660 0.01 1 707 . 72 VAL CB C 30.600 0.1 1 708 . 72 VAL HB H 2.180 0.01 1 709 . 72 VAL CG1 C 21.200 0.1 1 710 . 72 VAL HG1 H 1.070 0.01 2 711 . 72 VAL CG2 C 18.700 0.1 1 712 . 72 VAL HG2 H 0.620 0.01 2 713 . 73 HIS N N 117.900 0.01 1 714 . 73 HIS H H 7.690 0.01 1 715 . 73 HIS CA C 59.700 0.1 1 716 . 73 HIS HA H 4.380 0.01 1 717 . 73 HIS CB C 27.600 0.1 1 718 . 73 HIS HB3 H 3.160 0.01 1 719 . 73 HIS HB2 H 3.300 0.01 1 720 . 73 HIS HD2 H 7.440 0.01 1 721 . 73 HIS HE1 H 8.090 0.01 1 722 . 74 ILE N N 122.500 0.1 1 723 . 74 ILE H H 8.730 0.01 1 724 . 74 ILE CA C 61.900 0.1 1 725 . 74 ILE HA H 3.840 0.01 1 726 . 74 ILE CB C 33.700 0.1 1 727 . 74 ILE HB H 2.190 0.01 1 728 . 74 ILE CG1 C 25.800 0.1 2 729 . 74 ILE HG12 H 1.380 0.01 1 730 . 74 ILE HG13 H 0.720 0.01 1 731 . 74 ILE CG2 C 14.800 0.1 2 732 . 74 ILE HG2 H 0.690 0.01 1 733 . 74 ILE CD1 C 9.100 0.1 1 734 . 74 ILE HD1 H 0.410 0.01 1 735 . 75 ARG N N 120.100 0.1 1 736 . 75 ARG H H 8.030 0.01 1 737 . 75 ARG CA C 59.100 0.1 1 738 . 75 ARG HA H 4.140 0.01 1 739 . 75 ARG CB C 28.500 0.1 1 740 . 75 ARG HB3 H 2.080 0.01 1 741 . 75 ARG HB2 H 2.080 0.01 1 742 . 75 ARG CG C 26.600 0.1 1 743 . 75 ARG HG2 H 1.930 0.01 2 744 . 75 ARG HG3 H 1.720 0.01 2 745 . 75 ARG CD C 42.500 0.1 1 746 . 75 ARG HD2 H 3.290 0.01 2 747 . 75 ARG HD3 H 3.340 0.01 2 748 . 76 ARG N N 119.100 0.1 1 749 . 76 ARG H H 8.140 0.01 1 750 . 76 ARG CA C 58.700 0.1 1 751 . 76 ARG HA H 4.120 0.01 1 752 . 76 ARG CB C 29.300 0.1 1 753 . 76 ARG HB3 H 1.970 0.01 1 754 . 76 ARG HB2 H 2.130 0.01 1 755 . 76 ARG CG C 26.600 0.1 1 756 . 76 ARG HG2 H 1.880 0.01 2 757 . 76 ARG HG3 H 1.670 0.01 2 758 . 76 ARG CD C 42.600 0.1 1 759 . 76 ARG HD2 H 3.130 0.01 2 760 . 76 ARG HD3 H 3.000 0.01 2 761 . 77 LEU N N 123.400 0.1 1 762 . 77 LEU H H 8.800 0.01 1 763 . 77 LEU CA C 57.000 0.1 1 764 . 77 LEU HA H 4.220 0.01 1 765 . 77 LEU CB C 40.400 0.1 1 766 . 77 LEU HB3 H 2.430 0.01 1 767 . 77 LEU HB2 H 1.630 0.01 1 768 . 77 LEU CG C 26.300 0.1 1 769 . 77 LEU HG H 1.680 0.01 1 770 . 77 LEU CD1 C 22.600 0.1 1 771 . 77 LEU HD1 H 1.150 0.01 2 772 . 77 LEU CD2 C 24.800 0.1 1 773 . 77 LEU HD2 H 1.110 0.01 2 774 . 78 ARG N N 117.200 0.1 1 775 . 78 ARG H H 8.720 0.01 1 776 . 78 ARG CA C 60.500 0.1 1 777 . 78 ARG HA H 3.730 0.01 1 778 . 78 ARG CB C 28.800 0.1 1 779 . 78 ARG HB3 H 2.130 0.01 1 780 . 78 ARG HB2 H 2.070 0.01 1 781 . 78 ARG CG C 28.600 0.1 1 782 . 78 ARG HG2 H 2.010 0.01 2 783 . 78 ARG HG3 H 1.690 0.01 2 784 . 78 ARG CD C 42.800 0.1 1 785 . 78 ARG HD2 H 3.330 0.01 1 786 . 78 ARG HD3 H 3.330 0.01 1 787 . 78 ARG NE N 84.200 0.1 1 788 . 78 ARG HE H 6.610 0.01 1 789 . 79 LYS N N 116.100 0.1 1 790 . 79 LYS H H 7.920 0.01 1 791 . 79 LYS CA C 57.400 0.1 1 792 . 79 LYS HA H 4.190 0.01 1 793 . 79 LYS CB C 30.200 0.1 1 794 . 79 LYS HB3 H 2.030 0.01 1 795 . 79 LYS HB2 H 2.030 0.01 1 796 . 79 LYS CG C 23.100 0.1 1 797 . 79 LYS HG2 H 1.620 0.01 1 798 . 79 LYS HG3 H 1.620 0.01 1 799 . 79 LYS CD C 26.900 0.1 1 800 . 79 LYS HD2 H 1.780 0.01 1 801 . 79 LYS HD3 H 1.780 0.01 1 802 . 79 LYS CE C 40.700 0.1 1 803 . 79 LYS HE2 H 3.050 0.01 1 804 . 79 LYS HE3 H 3.050 0.01 1 805 . 80 ALA N N 121.000 0.1 1 806 . 80 ALA H H 7.950 0.01 1 807 . 80 ALA CA C 53.000 0.1 1 808 . 80 ALA HA H 4.360 0.01 1 809 . 80 ALA CB C 17.500 0.1 1 810 . 80 ALA HB H 1.740 0.01 1 811 . 81 LEU N N 112.800 0.1 1 812 . 81 LEU H H 7.670 0.01 1 813 . 81 LEU CA C 53.200 0.1 1 814 . 81 LEU HA H 4.500 0.01 1 815 . 81 LEU CB C 41.600 0.1 1 816 . 81 LEU HB3 H 1.670 0.01 1 817 . 81 LEU HB2 H 1.770 0.01 1 818 . 81 LEU CG C 25.000 0.1 1 819 . 81 LEU HG H 2.020 0.01 1 820 . 81 LEU CD1 C 24.700 0.1 1 821 . 81 LEU HD1 H 0.850 0.01 1 822 . 81 LEU CD2 C 21.700 0.1 1 823 . 81 LEU HD2 H 0.850 0.01 1 824 . 82 GLU N N 122.700 0.1 1 825 . 82 GLU H H 7.720 0.01 1 826 . 82 GLU CA C 59.300 0.1 1 827 . 82 GLU HA H 4.430 0.01 1 828 . 82 GLU CB C 27.300 0.1 1 829 . 82 GLU HB3 H 2.330 0.01 1 830 . 82 GLU HB2 H 2.180 0.01 1 831 . 82 GLU CG C 35.600 0.1 1 832 . 82 GLU HG2 H 2.820 0.01 2 833 . 82 GLU HG3 H 2.260 0.01 2 834 . 83 PRO CA C 66.200 0.1 1 835 . 83 PRO HA H 4.380 0.01 1 836 . 83 PRO CB C 29.900 0.1 1 837 . 83 PRO HB3 H 2.490 0.01 2 838 . 83 PRO HB2 H 1.810 0.01 2 839 . 83 PRO CG C 26.900 0.1 1 840 . 83 PRO HG2 H 2.250 0.01 2 841 . 83 PRO HG3 H 2.090 0.01 2 842 . 83 PRO CD C 49.600 0.1 1 843 . 83 PRO HD3 H 3.910 0.01 2 844 . 83 PRO HD2 H 3.650 0.01 2 845 . 84 GLY N N 104.700 0.1 1 846 . 84 GLY H H 8.680 0.01 1 847 . 84 GLY CA C 43.700 0.1 1 848 . 84 GLY HA2 H 4.430 0.01 2 849 . 84 GLY HA3 H 3.850 0.01 2 850 . 85 GLY N N 107.600 0.1 1 851 . 85 GLY H H 8.460 0.01 1 852 . 85 GLY CA C 44.300 0.1 1 853 . 85 GLY HA2 H 4.070 0.01 1 854 . 85 GLY HA3 H 4.070 0.01 1 855 . 86 HIS N N 116.300 0.1 1 856 . 86 HIS H H 7.410 0.01 1 857 . 86 HIS CA C 58.500 0.1 1 858 . 86 HIS HA H 4.270 0.01 1 859 . 86 HIS CB C 29.900 0.1 1 860 . 86 HIS HB3 H 3.650 0.01 1 861 . 86 HIS HB2 H 3.100 0.01 1 862 . 86 HIS HD2 H 7.360 0.01 1 863 . 87 ASP N N 199.900 0.1 1 864 . 87 ASP H H 9.400 0.01 1 865 . 87 ASP CA C 55.700 0.1 1 866 . 87 ASP HA H 3.980 0.01 1 867 . 87 ASP CB C 38.100 0.1 1 868 . 87 ASP HB3 H 3.080 0.01 1 869 . 87 ASP HB2 H 2.420 0.01 1 870 . 88 ARG N N 115.700 0.1 1 871 . 88 ARG H H 6.990 0.01 1 872 . 88 ARG CA C 56.000 0.1 1 873 . 88 ARG HA H 4.070 0.01 1 874 . 88 ARG CB C 28.500 0.1 1 875 . 88 ARG HB3 H 1.620 0.01 2 876 . 88 ARG HB2 H 1.420 0.01 2 877 . 88 ARG CG C 25.400 0.1 1 878 . 88 ARG HG2 H 1.580 0.01 2 879 . 88 ARG HG3 H 1.490 0.01 2 880 . 88 ARG CD C 41.900 0.1 1 881 . 88 ARG HD2 H 3.100 0.01 2 882 . 88 ARG HD3 H 2.950 0.01 2 883 . 88 ARG NE N 84.500 0.1 1 884 . 88 ARG HE H 7.180 0.01 1 885 . 89 MET N N 115.700 0.1 1 886 . 89 MET H H 7.570 0.01 1 887 . 89 MET CA C 56.300 0.1 1 888 . 89 MET HA H 4.250 0.01 1 889 . 89 MET CB C 33.000 0.1 1 890 . 89 MET HB3 H 1.200 0.01 1 891 . 89 MET HB2 H 1.670 0.01 1 892 . 89 MET CG C 32.300 0.1 1 893 . 89 MET HG2 H 2.380 0.01 2 894 . 89 MET HG3 H 2.360 0.01 2 895 . 89 MET CE C 17.200 0.1 1 896 . 89 MET HE H 2.000 0.01 1 897 . 90 VAL N N 116.200 0.1 1 898 . 90 VAL H H 7.170 0.01 1 899 . 90 VAL CA C 60.500 0.1 1 900 . 90 VAL HA H 3.970 0.01 1 901 . 90 VAL CB C 29.900 0.1 1 902 . 90 VAL HB H 2.240 0.01 1 903 . 90 VAL CG1 C 19.100 0.1 1 904 . 90 VAL HG1 H 0.890 0.01 2 905 . 90 VAL CG2 C 20.200 0.1 1 906 . 90 VAL HG2 H 0.760 0.01 2 907 . 91 GLN N N 128.300 0.1 1 908 . 91 GLN H H 9.330 0.01 1 909 . 91 GLN CA C 54.100 0.1 1 910 . 91 GLN HA H 4.700 0.01 1 911 . 91 GLN CB C 28.600 0.1 1 912 . 91 GLN HB3 H 1.990 0.01 1 913 . 91 GLN HB2 H 1.990 0.01 1 914 . 91 GLN HG2 H 2.350 0.1 1 915 . 91 GLN HG3 H 2.350 0.01 1 916 . 91 GLN NE2 N 109.800 0.1 1 917 . 91 GLN HE21 H 7.300 0.01 2 918 . 91 GLN HE22 H 7.000 0.01 2 919 . 92 THR N N 120.600 0.1 1 920 . 92 THR H H 9.090 0.01 1 921 . 92 THR CA C 61.400 0.1 1 922 . 92 THR HA H 4.450 0.01 1 923 . 92 THR CB C 68.300 0.1 1 924 . 92 THR HB H 4.190 0.01 1 925 . 92 THR CG2 C 21.200 0.1 1 926 . 92 THR HG2 H 1.160 0.01 1 927 . 93 VAL N N 129.700 0.1 1 928 . 93 VAL H H 8.740 0.01 1 929 . 93 VAL CA C 60.100 0.1 1 930 . 93 VAL HA H 4.170 0.01 1 931 . 93 VAL CB C 30.100 0.1 1 932 . 93 VAL HB H 1.610 0.01 1 933 . 93 VAL CG1 C 19.600 0.1 1 934 . 93 VAL HG1 H 0.760 0.01 2 935 . 93 VAL CG2 C 18.600 0.1 1 936 . 93 VAL HG2 H 0.850 0.01 2 937 . 94 ARG N N 127.000 0.1 1 938 . 94 ARG H H 8.970 0.01 1 939 . 94 ARG CA C 57.000 0.1 1 940 . 94 ARG HA H 3.950 0.01 1 941 . 94 ARG CB C 27.900 0.1 1 942 . 94 ARG HB3 H 3.270 0.01 2 943 . 94 ARG HB2 H 1.680 0.01 2 944 . 95 GLY CA C 44.600 0.1 1 945 . 95 GLY HA2 H 4.270 0.01 2 946 . 95 GLY HA3 H 3.860 0.01 2 947 . 96 THR N N 112.500 0.1 1 948 . 96 THR H H 8.100 0.01 1 949 . 96 THR CA C 62.200 0.1 1 950 . 96 THR HA H 4.480 0.01 1 951 . 96 THR CB C 69.600 0.1 1 952 . 96 THR HB H 3.930 0.01 1 953 . 96 THR CG2 C 20.600 0.1 1 954 . 96 THR HG2 H 1.170 0.01 1 955 . 97 GLY N N 108.400 0.1 1 956 . 97 GLY H H 7.870 0.01 1 957 . 97 GLY CA C 44.500 0.1 1 958 . 97 GLY HA2 H 4.400 0.01 1 959 . 97 GLY HA3 H 4.400 0.01 1 960 . 98 TYR N N 121.300 0.1 1 961 . 98 TYR H H 9.340 0.01 1 962 . 98 TYR CA C 56.100 0.1 1 963 . 98 TYR HA H 5.750 0.01 1 964 . 98 TYR CB C 43.400 0.1 1 965 . 98 TYR HB3 H 3.200 0.01 1 966 . 98 TYR HB2 H 2.830 0.01 1 967 . 98 TYR HD1 H 7.030 0.01 1 968 . 98 TYR HD2 H 7.030 0.01 1 969 . 98 TYR HE1 H 6.790 0.01 1 970 . 98 TYR HE2 H 6.790 0.01 1 971 . 99 ARG N N 119.100 0.1 1 972 . 99 ARG H H 9.180 0.01 1 973 . 99 ARG CA C 53.100 0.1 1 974 . 99 ARG HA H 5.270 0.01 1 975 . 99 ARG CB C 35.200 0.1 1 976 . 99 ARG HB3 H 1.620 0.01 2 977 . 99 ARG HB2 H 1.570 0.01 2 978 . 99 ARG CG C 25.400 0.1 1 979 . 99 ARG HG2 H 1.570 0.01 2 980 . 99 ARG HG3 H 1.310 0.01 2 981 . 99 ARG CD C 42.800 0.1 1 982 . 99 ARG HD2 H 3.060 0.01 2 983 . 99 ARG HD3 H 2.970 0.01 2 984 . 99 ARG NE N 122.700 0.1 1 985 . 99 ARG HE H 6.930 0.01 1 986 . 100 PHE N N 127.300 0.1 1 987 . 100 PHE H H 9.570 0.01 1 988 . 100 PHE CA C 54.200 0.1 1 989 . 100 PHE HA H 5.520 0.01 1 990 . 100 PHE CB C 40.700 0.1 1 991 . 100 PHE HB3 H 3.080 0.01 1 992 . 100 PHE HB2 H 2.230 0.01 1 993 . 100 PHE HD1 H 6.690 0.01 1 994 . 100 PHE HD2 H 6.690 0.01 1 995 . 100 PHE HE1 H 7.170 0.01 1 996 . 100 PHE HE2 H 7.170 0.01 1 997 . 100 PHE HZ H 7.110 0.01 1 998 . 101 SER N N 121.300 0.1 1 999 . 101 SER H H 8.900 0.01 1 1000 . 101 SER CA C 54.400 0.1 1 1001 . 101 SER HA H 4.990 0.01 1 1002 . 101 SER CB C 64.100 0.1 1 1003 . 101 SER HB3 H 3.420 0.01 1 1004 . 101 SER HB2 H 3.420 0.01 1 1005 . 102 THR N N 113.700 0.1 1 1006 . 102 THR H H 8.710 0.01 1 1007 . 102 THR CA C 60.500 0.1 1 1008 . 102 THR HA H 4.230 0.01 1 1009 . 102 THR CB C 67.900 0.1 1 1010 . 102 THR HB H 4.490 0.01 1 1011 . 102 THR CG2 C 20.900 0.1 1 1012 . 102 THR HG2 H 1.310 0.01 1 1013 . 103 ARG N N 123.300 0.1 1 1014 . 103 ARG H H 8.430 0.01 1 1015 . 103 ARG CA C 54.400 0.1 1 1016 . 103 ARG HA H 4.300 0.01 1 1017 . 103 ARG CB C 28.900 0.1 1 1018 . 103 ARG HB3 H 1.750 0.01 2 1019 . 103 ARG HB2 H 1.690 0.01 2 1020 . 103 ARG CG C 25.500 0.01 1 1021 . 103 ARG HG2 H 1.560 0.1 2 1022 . 103 ARG HG3 H 1.520 0.01 2 1023 . 103 ARG CD C 42.100 0.1 1 1024 . 103 ARG HD2 H 3.140 0.01 1 1025 . 103 ARG HD3 H 3.140 0.01 1 1026 . 104 PHE N N 126.500 0.1 1 1027 . 104 PHE H H 7.560 0.01 1 1028 . 104 PHE CA C 57.000 0.1 1 1029 . 104 PHE HA H 4.260 0.01 1 1030 . 104 PHE CB C 28.600 0.1 1 1031 . 104 PHE HB3 H 2.960 0.01 1 1032 . 104 PHE HB2 H 2.960 0.01 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 167 168 stop_ save_