data_4421 #Corrected using PDB structure: 1GXQA # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 21 V HA 9.14 5.03 # 64 Y HA 4.52 3.72 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted #104 F CB 29.83 37.18 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 46 E N 111.56 124.51 # 87 D N 199.66 121.42 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.06 0.93 1.23 N/A -0.24 -0.11 # #bmr4421.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr4421.str file): #HA CA CB CO N HN #N/A +1.08 +1.08 N/A -0.24 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.16 +/-0.17 N/A +/-0.33 +/-0.07 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.728 0.970 0.994 N/A 0.502 0.673 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.138 0.795 0.830 N/A 1.585 0.333 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 13C,15N and 1H Assigned Chemical Shifts for PhoB DNA-binding Domain. ; 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_ _BMRB_accession_number 4421 _BMRB_flat_file_name bmr4421.str _Entry_type new _Submission_date 1999-09-26 _Accession_date 1999-10-01 _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' 613 '13C chemical shifts' 316 '15N chemical shifts' 103 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; 13C, 15N and 1H Assigned Chemical Shifts for PhoB DNA-binding Domain. ; _Citation_status published _Citation_type 'BMRB only' _MEDLINE_UI_code . 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_name_full ? _Journal_volume ? _Page_first ? _Page_last ? _Year ? 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_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state "not present" 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 _Mol_thiol_state "not present" ############################## # 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 2004-07-29 _Sequence_homology_query_revised_last_date 2004-07-16 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1QQI "A Chain A, Solution Structure Of TheDna-Binding And Transactivation Domain Of Phob FromEscherichia Coli" 100.00 104 100 100 8e-56 PDB 1GXP "A Chain A, Phob Effector Domain In ComplexWith Pho Box Dna." 98.11 106 100 100 8e-56 PDB 1GXQ "A Chain A, Crystal Structure Of The PhobEffector Domain" 98.11 106 100 100 8e-56 DBJ BAB33872.1 "positive response regulator for phoregulon PhoB [Escherichia coli O157:H7]" 45.41 229 100 100 8e-56 EMBL CAA27659.1 "unnamed protein product [Escherichia coli]" 45.41 229 100 100 8e-56 EMBL CAA56927.1 "phoB [Shigella flexneri]" 45.41 229 98 99 2e-54 GenBank AAB18123.1 "phosphate regulon transcriptionalregulatory protein phoB [Escherichia coli]" 45.41 229 100 100 8e-56 GenBank AAC73502.1 "positive response regulator for phoregulon, sensor is PhoR (or CreC); response regulator intwo-component regulatory system with PhoR (or CreC),regulation of Pi uptake (OmpR family) [Escherichia coliK12]" 45.41 229 100 100 8e-56 GenBank AAG54745.1 "positive response regulator for phoregulon, sensor is PhoR (or CreC) [Escherichia coliO157:H7 EDL933]" 45.41 229 100 100 8e-56 GenBank AAL09901.1 "PhoB [CRIM plasmid pAH150]" 45.41 229 100 100 8e-56 GenBank AAN78986.1 "Phosphate regulon transcriptionalRegulatory protein phoB [Escherichia coli CFT073]" 45.41 229 100 100 8e-56 PIR A99685 "transcription activator phoB [similarity] -Escherichia coli (strain O157:H7, substrain RIMD0509952)" 45.41 229 100 100 8e-56 PIR E85535 "transcription activator phoB [similarity] -Escherichia coli (strain O157:H7, substrain EDL933)" 45.41 229 100 100 8e-56 PIR RGECFB "transcription activator phoB - Escherichiacoli (strain K-12)" 45.41 229 100 100 8e-56 PIR A44753 "phoB protein - Shigella dysenteriae" 45.41 229 99 99 2e-55 PIR S61298 "transcription activator phoB - Shigellaflexneri" 45.41 229 98 99 2e-54 REF NP_286137.1 "positive response regulator for phoregulon, sensor is PhoR (or CreC) [Escherichia coliO157:H7 EDL933]" 45.41 229 100 100 8e-56 REF NP_308476.1 "positive response regulator for phoregulon; PhoB [Escherichia coli O157:H7]" 45.41 229 100 100 8e-56 REF NP_414933.1 "positive response regulator for phoregulon, sensor is PhoR (or CreC); response regulator intwo-component regulatory system with PhoR (or CreC),regulation of Pi uptake (OmpR family) [Escherichia coliK12]" 45.41 229 100 100 8e-56 REF NP_752442.1 "Phosphate regulon transcriptionalRegulatory protein phoB [Escherichia coli CFT073]" 45.41 229 100 100 8e-56 REF NP_706287.1 "positive response regulator for phoregulon, sensor is PhoR (or CreC) [Shigella flexneri 2astr. 301]" 45.41 229 98 100 9e-55 SWISS-PROT P08402 "PHOB_ECOLI Phosphate regulon transcriptionalregulatory protein phoB" 45.41 229 100 100 8e-56 SWISS-PROT P45606 "PHOB_SHIDY Phosphate regulon transcriptionalregulatory protein phoB" 45.41 229 99 99 2e-55 SWISS-PROT P45607 "PHOB_SHIFL Phosphate regulon transcriptionalregulatory protein phoB" 45.41 229 98 100 9e-55 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 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_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions 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 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 # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Saveframe_category assigned_chemical_shifts 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" 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 2 ALA CA C 51.38 0.1 1 2 2 ALA HA H 4.13 0.01 1 3 2 ALA CB C 19.28 0.1 1 4 2 ALA HB H 1.58 0.01 1 5 3 VAL CA C 62.68 0.1 1 6 3 VAL HA H 4.18 0.01 1 7 3 VAL CB C 32.28 0.1 1 8 3 VAL HB H 2.15 0.01 1 9 3 VAL CG1 C 20.68 0.1 1 10 3 VAL HG1 H 1.00 0.01 1 11 3 VAL CG2 C 20.68 0.1 1 12 3 VAL HG2 H 1.00 0.01 1 13 4 GLU N N 124.06 0.1 1 14 4 GLU H H 8.63 0.01 1 15 4 GLU CA C 56.38 0.1 1 16 4 GLU HA H 4.39 0.01 1 17 4 GLU CB C 30.08 0.1 1 18 4 GLU HB3 H 2.08 0.01 2 19 4 GLU HB2 H 1.95 0.01 2 20 4 GLU HG2 H 2.32 0.01 1 21 4 GLU HG3 H 2.32 0.01 1 22 5 GLU N N 121.06 0.1 1 23 5 GLU H H 8.28 0.01 1 24 5 GLU CA C 55.98 0.1 1 25 5 GLU HA H 4.38 0.01 1 26 5 GLU CB C 30.98 0.1 1 27 5 GLU HB3 H 2.14 0.01 2 28 5 GLU HB2 H 1.97 0.01 2 29 5 GLU HG2 H 2.32 0.01 1 30 5 GLU HG3 H 2.32 0.01 1 31 6 VAL N N 119.16 0.1 1 32 6 VAL H H 7.98 0.01 1 33 6 VAL CA C 62.98 0.1 1 34 6 VAL HA H 4.32 0.01 1 35 6 VAL CB C 32.28 0.1 1 36 6 VAL HB H 2.02 0.01 1 37 6 VAL CG1 C 20.88 0.1 2 38 6 VAL HG1 H 0.86 0.01 2 39 6 VAL CG2 C 22.58 0.1 2 40 6 VAL HG2 H 1.02 0.01 2 41 7 ILE N N 127.86 0.1 1 42 7 ILE H H 8.74 0.01 1 43 7 ILE CA C 60.48 0.1 1 44 7 ILE HA H 4.31 0.01 1 45 7 ILE CB C 39.88 0.1 1 46 7 ILE HB H 1.82 0.01 1 47 7 ILE CG1 C 27.18 0.1 2 48 7 ILE HG12 H 1.69 0.01 1 49 7 ILE HG13 H 1.12 0.01 1 50 7 ILE CG2 C 18.28 0.1 2 51 7 ILE HG2 H 0.94 0.01 1 52 7 ILE CD1 C 14.48 0.1 1 53 7 ILE HD1 H 0.88 0.01 1 54 8 GLU N N 126.26 0.1 1 55 8 GLU H H 8.57 0.01 1 56 8 GLU CA C 54.48 0.1 1 57 8 GLU HA H 5.48 0.01 1 58 8 GLU CB C 32.18 0.1 1 59 8 GLU HB3 H 1.98 0.01 2 60 8 GLU HB2 H 1.81 0.01 2 61 8 GLU CG C 35.98 0.1 1 62 8 GLU HG2 H 2.17 0.01 2 63 8 GLU HG3 H 1.96 0.01 2 64 9 MET N N 122.46 0.1 1 65 9 MET H H 8.96 0.01 1 66 9 MET CA C 55.48 0.1 1 67 9 MET HA H 4.64 0.01 1 68 9 MET CB C 36.18 0.1 1 69 9 MET HB3 H 2.20 0.01 2 70 9 MET HB2 H 1.95 0.01 2 71 9 MET CG C 31.88 0.1 1 72 9 MET HG2 H 2.61 0.01 2 73 9 MET HG3 H 2.53 0.01 2 74 9 MET CE C 17.58 0.1 1 75 9 MET HE H 2.25 0.01 1 76 10 GLN N N 120.66 0.1 1 77 10 GLN H H 9.25 0.01 1 78 10 GLN CA C 56.08 0.1 1 79 10 GLN HA H 4.05 0.01 1 81 10 GLN HB3 H 2.14 0.01 1 82 10 GLN HB2 H 2.64 0.01 1 83 10 GLN CG C 33.88 0.1 1 84 10 GLN HG2 H 2.53 0.01 2 85 10 GLN HG3 H 2.50 0.01 2 86 10 GLN NE2 N 111.60 0.1 1 87 10 GLN HE21 H 7.62 0.01 2 88 10 GLN HE22 H 6.88 0.01 2 89 11 GLY N N 106.86 0.1 1 90 11 GLY H H 8.97 0.01 1 91 11 GLY CA C 45.38 0.1 1 92 11 GLY HA2 H 4.53 0.01 2 93 11 GLY HA3 H 3.74 0.01 2 94 12 LEU N N 125.76 0.1 1 95 12 LEU H H 8.08 0.01 1 96 12 LEU CA C 53.28 0.1 1 97 12 LEU HA H 4.95 0.01 1 98 12 LEU CB C 43.08 0.1 1 99 12 LEU HB3 H 1.90 0.01 1 100 12 LEU HB2 H 0.41 0.01 1 101 12 LEU CG C 26.48 0.1 1 102 12 LEU HG H 1.16 0.01 1 103 12 LEU CD1 C 23.58 0.1 1 104 12 LEU HD1 H 0.65 0.01 2 105 12 LEU CD2 C 26.88 0.1 1 106 12 LEU HD2 H 0.85 0.01 2 107 13 SER N N 119.56 0.1 1 108 13 SER H H 9.32 0.01 1 109 13 SER CA C 55.68 0.1 1 110 13 SER HA H 5.59 0.01 1 111 13 SER CB C 65.78 0.1 1 112 13 SER HB3 H 3.63 0.01 1 113 13 SER HB2 H 3.63 0.01 1 114 14 LEU N N 126.06 0.1 1 115 14 LEU H H 9.20 0.01 1 116 14 LEU CA C 55.08 0.1 1 117 14 LEU HA H 4.87 0.01 1 118 14 LEU CB C 45.88 0.1 1 119 14 LEU HB3 H 1.58 0.01 1 120 14 LEU HB2 H 1.42 0.01 1 121 14 LEU CG C 27.38 0.1 1 122 14 LEU HG H 1.27 0.01 1 123 14 LEU CD1 C 26.18 0.1 1 124 14 LEU HD1 H 0.24 0.01 2 125 14 LEU CD2 C 24.68 0.1 1 126 14 LEU HD2 H 0.38 0.01 2 128 15 ASP H H 8.73 0.01 1 129 15 ASP CA C 49.58 0.1 1 130 15 ASP HA H 5.34 0.01 1 131 15 ASP CB C 42.68 0.1 1 132 15 ASP HB3 H 3.22 0.01 1 133 15 ASP HB2 H 2.56 0.01 1 134 16 PRO CA C 64.08 0.1 1 135 16 PRO HA H 4.12 0.01 1 136 16 PRO CB C 32.28 0.1 1 137 16 PRO HB3 H 2.02 0.01 1 138 16 PRO HB2 H 2.02 0.01 1 139 16 PRO CG C 26.78 0.1 1 140 16 PRO HG2 H 2.06 0.01 2 141 16 PRO HG3 H 1.78 0.01 2 142 16 PRO CD C 51.18 0.1 1 143 16 PRO HD2 H 4.18 0.01 2 144 16 PRO HD3 H 3.90 0.01 2 145 17 THR N N 113.26 0.1 1 146 17 THR H H 8.33 0.01 1 147 17 THR CA C 64.88 0.1 1 148 17 THR HA H 4.19 0.01 1 149 17 THR CB C 68.08 0.1 1 150 17 THR HB H 4.28 0.01 1 151 17 THR CG2 C 21.68 0.1 1 152 17 THR HG2 H 1.26 0.01 1 153 18 SER N N 114.06 0.1 1 154 18 SER H H 7.45 0.01 1 155 18 SER CA C 58.18 0.1 1 156 18 SER HA H 4.39 0.01 1 157 18 SER CB C 64.18 0.1 1 158 18 SER HB3 H 3.89 0.01 2 159 18 SER HB2 H 3.78 0.01 2 160 19 HIS N N 115.46 0.1 1 161 19 HIS H H 7.94 0.01 1 162 19 HIS CA C 56.58 0.1 1 163 19 HIS HA H 3.74 0.01 1 164 19 HIS CB C 25.08 0.1 1 165 19 HIS HB3 H 2.52 0.01 1 166 19 HIS HB2 H 3.12 0.01 1 167 19 HIS HD1 H 6.61 0.01 4 168 19 HIS HD2 H 6.61 0.01 4 169 19 HIS HE1 H 8.20 0.01 1 170 20 ARG N N 117.56 0.1 1 171 20 ARG H H 7.58 0.01 1 172 20 ARG CA C 55.88 0.1 1 173 20 ARG HA H 4.62 0.01 1 174 20 ARG CB C 32.88 0.1 1 175 20 ARG HB3 H 1.74 0.01 1 176 20 ARG HB2 H 1.74 0.01 1 177 20 ARG CG C 26.88 0.1 1 178 20 ARG HG2 H 1.54 0.01 1 179 20 ARG HG3 H 1.54 0.01 1 180 20 ARG CD C 43.28 0.1 1 181 20 ARG HD2 H 3.26 0.01 1 182 20 ARG HD3 H 3.26 0.01 1 183 21 VAL N N 127.56 0.1 1 184 21 VAL H H 9.21 0.01 1 185 21 VAL CA C 60.38 0.1 1 186 21 VAL HA H 9.20 0.01 1 187 21 VAL CB C 33.78 0.1 1 188 21 VAL HB H 2.08 0.01 1 189 21 VAL CG1 C 21.88 0.1 1 190 21 VAL HG1 H 0.91 0.01 2 191 21 VAL CG2 C 22.18 0.1 1 192 21 VAL HG2 H 1.11 0.01 2 193 22 MET N N 124.16 0.1 1 194 22 MET H H 9.03 0.01 1 195 22 MET CA C 53.38 0.1 1 196 22 MET HA H 5.19 0.01 1 197 22 MET CB C 35.78 0.1 1 198 22 MET HB3 H 1.90 0.01 1 199 22 MET HB2 H 1.90 0.01 1 200 22 MET CG C 31.38 0.1 1 201 22 MET HG2 H 2.48 0.01 2 202 22 MET HG3 H 2.23 0.01 2 203 22 MET CE C 16.28 0.1 1 204 22 MET HE H 1.92 0.01 1 205 23 ALA N N 124.66 0.1 1 206 23 ALA H H 8.90 0.01 1 207 23 ALA CA C 49.98 0.1 1 208 23 ALA HA H 5.02 0.01 1 210 23 ALA HB H 1.49 0.01 1 211 24 GLY N N 114.76 0.1 1 212 24 GLY H H 8.85 0.01 1 213 24 GLY CA C 47.28 0.1 1 214 24 GLY HA2 H 4.12 0.01 2 215 24 GLY HA3 H 3.78 0.01 2 216 25 GLU N N 124.36 0.1 1 217 25 GLU H H 9.07 0.01 1 218 25 GLU CA C 56.18 0.1 1 219 25 GLU HA H 4.36 0.01 1 220 25 GLU CB C 29.68 0.1 1 221 25 GLU HB3 H 1.94 0.01 1 222 25 GLU HB2 H 2.29 0.01 1 223 25 GLU CG C 36.18 0.1 1 224 25 GLU HG2 H 2.30 0.01 1 225 25 GLU HG3 H 2.30 0.01 1 227 26 GLU H H 8.09 0.01 1 228 26 GLU CA C 52.98 0.1 1 229 26 GLU HA H 4.95 0.01 1 230 26 GLU CB C 31.68 0.1 1 231 26 GLU HB3 H 2.24 0.01 2 232 26 GLU HB2 H 2.13 0.01 2 233 26 GLU CG C 35.18 0.1 1 234 26 GLU HG2 H 2.35 0.01 1 235 26 GLU HG3 H 2.35 0.01 1 236 27 PRO CA C 62.68 0.1 1 237 27 PRO HA H 5.08 0.01 1 238 27 PRO CB C 32.08 0.1 1 239 27 PRO HB3 H 2.28 0.01 2 240 27 PRO HB2 H 2.02 0.01 2 241 27 PRO CG C 27.18 0.1 1 242 27 PRO HG2 H 2.26 0.01 2 243 27 PRO HG3 H 2.01 0.01 2 244 27 PRO CD C 50.58 0.1 1 245 27 PRO HD2 H 4.09 0.01 2 246 27 PRO HD3 H 3.92 0.01 2 247 28 LEU N N 122.76 0.1 1 248 28 LEU H H 8.70 0.01 1 249 28 LEU CA C 53.08 0.1 1 250 28 LEU HA H 4.82 0.01 1 251 28 LEU CB C 42.68 0.1 1 252 28 LEU HB3 H 1.27 0.01 1 253 28 LEU HB2 H 1.52 0.01 1 254 28 LEU CG C 26.48 0.1 1 255 28 LEU HG H 1.68 0.01 1 256 28 LEU CD1 C 25.98 0.1 1 257 28 LEU HD1 H 0.93 0.01 2 258 28 LEU CD2 C 21.88 0.1 1 259 28 LEU HD2 H 1.01 0.01 2 260 29 GLU N N 122.86 0.1 1 261 29 GLU H H 8.62 0.01 1 262 29 GLU CA C 55.58 0.1 1 263 29 GLU HA H 4.65 0.01 1 264 29 GLU CB C 30.58 0.1 1 265 29 GLU HB3 H 2.02 0.01 1 266 29 GLU HB2 H 2.02 0.01 1 267 29 GLU CG C 35.78 0.1 1 268 29 GLU HG2 H 2.29 0.01 1 269 29 GLU HG3 H 2.29 0.01 1 270 30 MET N N 120.06 0.1 1 271 30 MET H H 8.43 0.01 1 272 30 MET CA C 54.68 0.1 1 273 30 MET HA H 4.87 0.01 1 275 30 MET HB3 H 2.31 0.01 1 276 30 MET HB2 H 2.02 0.01 1 277 30 MET CG C 29.78 0.1 1 278 30 MET HG2 H 2.63 0.01 2 279 30 MET HG3 H 2.56 0.01 2 280 30 MET CE C 16.48 0.1 1 281 30 MET HE H 1.83 0.01 1 283 31 GLY H H 8.70 0.01 1 284 31 GLY CA C 44.68 0.1 1 285 31 GLY HA2 H 4.52 0.01 2 286 31 GLY HA3 H 4.14 0.01 2 287 32 PRO CA C 64.98 0.1 1 288 32 PRO HA H 4.47 0.01 1 289 32 PRO CB C 31.68 0.1 1 290 32 PRO HB3 H 2.39 0.01 1 291 32 PRO HB2 H 2.39 0.01 1 292 32 PRO CG C 27.28 0.1 1 293 32 PRO HG2 H 2.19 0.01 2 294 32 PRO HG3 H 2.14 0.01 2 295 32 PRO CD C 49.58 0.1 1 296 32 PRO HD3 H 3.96 0.01 2 297 32 PRO HD2 H 3.77 0.01 2 298 33 THR N N 117.06 0.1 1 299 33 THR H H 8.87 0.01 1 300 33 THR CA C 66.48 0.1 1 301 33 THR HA H 3.65 0.01 1 302 33 THR CB C 67.38 0.1 1 303 33 THR HB H 3.90 0.01 1 304 33 THR HG2 H 0.32 0.01 1 305 33 THR CG2 C 21.78 0.01 1 306 34 GLU N N 121.76 0.1 1 307 34 GLU H H 8.06 0.01 1 308 34 GLU CA C 62.58 0.1 1 309 34 GLU HA H 3.85 0.01 1 310 34 GLU CB C 28.78 0.1 1 311 34 GLU HB3 H 2.07 0.01 1 312 34 GLU HB2 H 2.49 0.01 1 313 34 GLU CG C 39.48 0.1 1 314 34 GLU HG2 H 2.49 0.01 2 315 34 GLU HG3 H 2.31 0.01 2 316 35 PHE N N 118.66 0.1 1 317 35 PHE H H 8.44 0.01 1 318 35 PHE CA C 62.38 0.1 1 319 35 PHE HA H 3.92 0.01 1 320 35 PHE CB C 39.08 0.1 1 321 35 PHE HB3 H 3.17 0.01 1 322 35 PHE HB2 H 3.01 0.01 1 323 35 PHE HD1 H 6.99 0.01 1 324 35 PHE HD2 H 6.99 0.01 1 325 35 PHE HE1 H 6.85 0.01 1 326 35 PHE HE2 H 6.85 0.01 1 327 35 PHE HZ H 6.70 0.01 1 328 36 LYS N N 118.66 0.1 1 329 36 LYS H H 7.93 0.01 1 330 36 LYS CA C 59.78 0.1 1 331 36 LYS HA H 3.91 0.01 1 332 36 LYS CB C 32.68 0.1 1 333 36 LYS HB3 H 1.71 0.01 1 334 36 LYS HB2 H 1.81 0.01 1 335 36 LYS CG C 25.48 0.1 1 336 36 LYS HG2 H 1.67 0.01 2 337 36 LYS HG3 H 1.40 0.01 2 338 36 LYS CD C 29.18 0.1 1 339 36 LYS HD2 H 1.58 0.01 1 340 36 LYS HD3 H 1.58 0.01 1 341 36 LYS CE C 41.78 0.1 1 342 36 LYS HE2 H 2.90 0.01 1 343 36 LYS HE3 H 2.90 0.01 1 344 37 LEU N N 120.56 0.1 1 345 37 LEU H H 8.09 0.01 1 346 37 LEU CA C 57.48 0.1 1 347 37 LEU HA H 3.66 0.01 1 348 37 LEU CB C 42.48 0.1 1 349 37 LEU HB3 H 1.62 0.01 1 350 37 LEU HB2 H 1.62 0.01 1 351 37 LEU CG C 26.28 0.1 1 352 37 LEU HG H 1.46 0.01 1 353 37 LEU CD1 C 24.78 0.1 2 354 37 LEU HD1 H 0.78 0.01 2 355 37 LEU CD2 C 24.68 0.1 2 356 37 LEU HD2 H 0.67 0.01 2 357 38 LEU N N 119.76 0.1 1 358 38 LEU H H 8.56 0.01 1 359 38 LEU CA C 57.58 0.1 1 360 38 LEU HA H 3.99 0.01 1 361 38 LEU CB C 39.78 0.1 1 362 38 LEU HB3 H 1.65 0.01 1 363 38 LEU HB2 H 1.65 0.01 1 364 38 LEU CG C 26.08 0.1 1 365 38 LEU HG H 1.37 0.01 1 366 38 LEU CD1 C 26.98 0.1 1 367 38 LEU HD1 H 0.81 0.01 2 368 38 LEU CD2 C 26.98 0.1 1 369 38 LEU HD2 H 0.80 0.01 2 370 39 HIS N N 118.26 0.1 1 371 39 HIS H H 8.88 0.01 1 372 39 HIS CA C 58.48 0.1 1 373 39 HIS HA H 3.79 0.01 1 374 39 HIS CB C 30.78 0.1 1 375 39 HIS HB3 H 2.98 0.01 1 376 39 HIS HB2 H 2.48 0.01 1 377 39 HIS HD2 H 6.67 0.01 1 378 39 HIS HE1 H 7.84 0.01 1 379 40 PHE N N 120.06 0.1 1 380 40 PHE H H 7.98 0.01 1 381 40 PHE CA C 62.38 0.1 1 382 40 PHE HA H 3.64 0.01 1 383 40 PHE CB C 38.18 0.1 1 384 40 PHE HB3 H 2.69 0.01 1 385 40 PHE HB2 H 2.81 0.01 1 386 40 PHE HD1 H 6.24 0.01 1 387 40 PHE HD2 H 6.24 0.01 1 388 40 PHE HE1 H 5.67 0.01 1 389 40 PHE HE2 H 5.67 0.01 1 390 40 PHE HZ H 5.40 0.01 1 391 41 PHE N N 121.16 0.1 1 392 41 PHE H H 8.65 0.01 1 393 41 PHE CA C 60.18 0.1 1 394 41 PHE HA H 4.12 0.01 1 395 41 PHE CB C 37.78 0.1 1 396 41 PHE HB3 H 2.64 0.01 1 397 41 PHE HB2 H 2.64 0.01 1 398 41 PHE HD1 H 7.27 0.01 1 399 41 PHE HD2 H 7.27 0.01 1 400 41 PHE HE1 H 7.21 0.01 1 401 41 PHE HE2 H 7.21 0.01 1 402 41 PHE HZ H 7.05 0.01 1 403 42 MET N N 113.16 0.1 1 404 42 MET H H 8.65 0.01 1 405 42 MET CA C 59.18 0.1 1 406 42 MET HA H 3.51 0.01 1 407 42 MET CB C 34.18 0.1 1 408 42 MET HB3 H 2.07 0.01 1 409 42 MET HB2 H 1.63 0.01 1 410 42 MET CG C 33.28 0.1 1 411 42 MET HG2 H 2.25 0.01 2 412 42 MET HG3 H 1.90 0.01 2 413 42 MET CE C 17.08 0.1 1 414 42 MET HE H 1.90 0.01 1 415 43 THR N N 102.66 0.1 1 416 43 THR H H 7.13 0.01 1 417 43 THR CA C 60.88 0.1 1 418 43 THR HA H 4.17 0.01 1 419 43 THR CB C 70.08 0.1 1 420 43 THR HB H 4.05 0.01 1 421 43 THR CG2 C 22.28 0.1 1 422 43 THR HG2 H 1.09 0.01 1 424 44 HIS H H 7.46 0.01 1 425 44 HIS CA C 54.48 0.1 1 426 44 HIS HA H 4.74 0.01 1 427 44 HIS CB C 27.78 0.1 1 428 44 HIS HB3 H 3.56 0.01 1 429 44 HIS HB2 H 2.20 0.01 1 430 44 HIS HD2 H 6.94 0.01 1 431 44 HIS HE1 H 8.13 0.01 1 432 45 PRO CA C 64.18 0.1 1 433 45 PRO HA H 5.03 0.01 1 434 45 PRO CB C 32.88 0.1 1 435 45 PRO HB3 H 2.38 0.01 2 436 45 PRO HB2 H 2.29 0.01 2 437 45 PRO CG C 26.98 0.1 1 438 45 PRO HG2 H 2.07 0.01 1 439 45 PRO HG3 H 2.07 0.01 1 440 45 PRO CD C 49.28 0.1 1 441 45 PRO HD3 H 3.35 0.01 1 442 45 PRO HD2 H 3.35 0.01 1 443 46 GLU N N 111.56 0.1 1 444 46 GLU H H 9.73 0.01 1 445 46 GLU CA C 57.88 0.1 1 446 46 GLU HA H 4.00 0.01 1 447 46 GLU CB C 26.58 0.1 1 448 46 GLU HB3 H 2.44 0.01 1 449 46 GLU HB2 H 2.44 0.01 1 450 46 GLU CG C 35.08 0.1 1 451 46 GLU HG2 H 2.57 0.01 2 452 46 GLU HG3 H 2.27 0.01 2 453 47 ARG N N 119.76 0.1 1 454 47 ARG H H 7.87 0.01 1 455 47 ARG CA C 55.08 0.1 1 456 47 ARG HA H 4.55 0.01 1 457 47 ARG CB C 32.68 0.1 1 458 47 ARG HB3 H 1.81 0.01 2 459 47 ARG HB2 H 1.67 0.01 2 460 47 ARG CG C 26.78 0.1 1 461 47 ARG HG2 H 1.63 0.01 2 462 47 ARG HG3 H 1.44 0.01 2 463 47 ARG CD C 43.08 0.1 1 464 47 ARG HD2 H 3.23 0.01 1 465 47 ARG HD3 H 3.23 0.01 1 466 48 VAL N N 122.36 0.1 1 467 48 VAL H H 8.41 0.01 1 468 48 VAL CA C 61.98 0.1 1 469 48 VAL HA H 4.37 0.01 1 470 48 VAL CB C 31.78 0.1 1 471 48 VAL HB H 1.95 0.01 1 472 48 VAL CG1 C 22.58 0.1 1 473 48 VAL HG1 H 0.98 0.01 2 474 48 VAL CG2 C 21.18 0.1 1 475 48 VAL HG2 H 0.77 0.01 2 476 49 TYR N N 126.56 0.1 1 477 49 TYR H H 9.48 0.01 1 478 49 TYR CA C 57.68 0.1 1 479 49 TYR HA H 5.10 0.01 1 480 49 TYR CB C 42.48 0.1 1 481 49 TYR HB3 H 3.19 0.01 1 482 49 TYR HB2 H 2.84 0.01 1 483 49 TYR HD1 H 6.99 0.01 1 484 49 TYR HD2 H 6.99 0.01 1 485 49 TYR HE1 H 7.33 0.01 1 486 49 TYR HE2 H 7.33 0.01 1 487 50 SER N N 117.56 0.1 1 488 50 SER H H 9.29 0.01 1 489 50 SER CA C 56.48 0.1 1 490 50 SER HA H 5.05 0.01 1 491 50 SER CB C 65.68 0.1 1 492 50 SER HB3 H 4.19 0.01 1 493 50 SER HB2 H 4.65 0.01 1 494 51 ARG N N 119.46 0.1 1 495 51 ARG H H 9.22 0.01 1 496 51 ARG CA C 61.68 0.1 1 497 51 ARG HA H 4.09 0.01 1 498 51 ARG CB C 29.48 0.1 1 499 51 ARG HB3 H 2.02 0.01 1 500 51 ARG HB2 H 2.02 0.01 1 501 51 ARG CD C 43.08 0.1 1 502 51 ARG HD2 H 3.43 0.01 1 503 51 ARG HD3 H 3.43 0.01 1 504 52 GLU N N 117.36 0.01 1 505 52 GLU H H 8.84 0.01 1 506 52 GLU CA C 60.18 0.1 1 507 52 GLU HA H 3.95 0.01 1 508 52 GLU CB C 29.08 0.1 1 509 52 GLU HB3 H 2.16 0.01 2 510 52 GLU HB2 H 1.99 0.01 2 511 52 GLU CG C 36.38 0.1 1 512 52 GLU HG2 H 2.35 0.01 2 513 52 GLU HG3 H 2.32 0.01 2 514 53 GLN N N 118.06 0.1 1 515 53 GLN H H 8.01 0.01 1 516 53 GLN CA C 58.68 0.1 1 517 53 GLN HA H 4.21 0.01 1 518 53 GLN CB C 29.28 0.1 1 519 53 GLN HB3 H 2.22 0.01 1 520 53 GLN HB2 H 2.79 0.01 1 521 53 GLN HG2 H 2.53 0.01 2 522 53 GLN HG3 H 2.49 0.01 2 523 53 GLN NE2 N 112.10 0.1 1 524 53 GLN HE21 H 7.85 0.01 2 525 53 GLN HE22 H 7.07 0.01 2 526 54 LEU N N 119.06 0.1 1 527 54 LEU H H 8.46 0.01 1 528 54 LEU CA C 58.08 0.1 1 529 54 LEU HA H 3.62 0.01 1 530 54 LEU CB C 41.78 0.1 1 531 54 LEU HB3 H 1.10 0.01 1 532 54 LEU HB2 H 2.11 0.01 1 533 54 LEU CG C 26.68 0.1 1 534 54 LEU HG H 1.88 0.01 1 535 54 LEU CD1 C 26.48 0.1 1 536 54 LEU HD1 H 0.90 0.01 2 537 54 LEU CD2 C 23.08 0.1 1 538 54 LEU HD2 H 0.29 0.01 2 540 55 LEU H H 8.62 0.01 1 541 55 LEU CA C 58.48 0.1 1 542 55 LEU HA H 4.35 0.01 1 543 55 LEU CB C 41.28 0.1 1 544 55 LEU HB3 H 1.58 0.01 1 545 55 LEU HB2 H 1.87 0.01 1 546 55 LEU CG C 26.68 0.1 1 547 55 LEU HG H 1.52 0.01 1 548 55 LEU CD1 C 24.88 0.1 1 549 55 LEU HD1 H 0.63 0.01 2 550 55 LEU CD2 C 23.38 0.1 1 551 55 LEU HD2 H 0.34 0.01 2 552 56 ASN H H 7.81 0.01 1 553 56 ASN CA C 56.08 0.1 1 554 56 ASN HA H 4.26 0.01 1 555 56 ASN CB C 38.58 0.1 1 556 56 ASN HB3 H 2.59 0.01 1 557 56 ASN HB2 H 2.77 0.01 1 558 56 ASN ND2 N 111.40 0.1 1 559 56 ASN HD21 H 7.31 0.01 2 560 56 ASN HD22 H 6.98 0.01 2 561 57 HIS N N 114.26 0.1 1 562 57 HIS H H 8.06 0.01 1 563 57 HIS CA C 58.98 0.1 1 564 57 HIS HA H 4.24 0.01 1 565 57 HIS CB C 30.98 0.1 1 566 57 HIS HB3 H 2.36 0.01 1 567 57 HIS HB2 H 2.07 0.01 1 568 57 HIS HD2 H 6.56 0.01 1 569 57 HIS HE1 H 7.94 0.01 1 570 58 VAL N N 116.66 0.1 1 571 58 VAL H H 8.31 0.01 1 572 58 VAL CA C 64.28 0.1 1 573 58 VAL HA H 3.57 0.01 1 574 58 VAL CB C 30.68 0.1 1 575 58 VAL HB H 1.91 0.01 1 576 58 VAL CG1 C 21.88 0.1 1 577 58 VAL HG1 H 0.23 0.01 2 578 58 VAL CG2 C 19.88 0.1 1 579 58 VAL HG2 H -0.27 0.01 2 580 59 TRP N N 119.86 0.1 1 581 59 TRP H H 7.89 0.01 1 582 59 TRP CA C 61.58 0.1 1 583 59 TRP HA H 4.53 0.01 1 585 59 TRP HB3 H 3.20 0.01 1 586 59 TRP HB2 H 3.53 0.01 1 587 59 TRP HD1 H 7.23 0.01 1 588 59 TRP NE1 N 128.80 0.1 1 589 59 TRP HE1 H 10.04 0.01 1 590 59 TRP HE3 H 7.82 0.01 1 591 59 TRP HZ2 H 6.53 0.01 2 592 59 TRP HZ3 H 6.53 0.01 2 593 59 TRP HH2 H 6.78 0.01 1 594 60 GLY N N 107.56 0.1 1 595 60 GLY H H 7.86 0.01 1 596 60 GLY CA C 45.18 0.1 1 597 60 GLY HA2 H 4.30 0.01 2 598 60 GLY HA3 H 4.01 0.01 2 599 61 THR N N 110.66 0.1 1 600 61 THR H H 8.08 0.01 1 601 61 THR CA C 61.58 0.1 1 602 61 THR HA H 4.46 0.01 1 603 61 THR CB C 69.28 0.1 1 604 61 THR HB H 4.31 0.01 1 605 61 THR CG2 C 21.08 0.1 1 606 61 THR HG2 H 1.20 0.01 1 607 62 ASN N N 119.56 0.1 1 608 62 ASN H H 8.52 0.01 1 609 62 ASN CA C 53.28 0.1 1 610 62 ASN HA H 4.74 0.01 1 611 62 ASN CB C 38.38 0.1 1 612 62 ASN HB3 H 2.88 0.01 1 613 62 ASN HB2 H 2.88 0.01 1 614 62 ASN ND2 N 112.50 0.1 1 615 62 ASN HD21 H 7.64 0.01 2 616 62 ASN HD22 H 6.95 0.01 2 617 63 VAL N N 116.76 0.1 1 618 63 VAL H H 7.58 0.01 1 619 63 VAL CA C 61.28 0.1 1 620 63 VAL HA H 4.21 0.01 1 621 63 VAL CB C 33.18 0.1 1 622 63 VAL HB H 2.00 0.01 1 623 63 VAL CG1 C 19.68 0.1 2 624 63 VAL HG1 H 0.83 0.01 2 625 63 VAL CG2 C 20.78 0.1 2 626 63 VAL HG2 H 0.87 0.01 2 627 64 TYR N N 123.76 0.1 1 628 64 TYR H H 8.44 0.01 1 629 64 TYR CA C 57.88 0.1 1 630 64 TYR HA H 4.58 0.01 1 631 64 TYR CB C 37.98 0.1 1 632 64 TYR HB3 H 3.01 0.01 2 633 64 TYR HB2 H 2.95 0.01 2 634 64 TYR HD1 H 7.10 0.01 1 635 64 TYR HD2 H 7.10 0.01 1 636 64 TYR HE1 H 6.82 0.01 1 637 64 TYR HE2 H 6.82 0.01 1 638 65 VAL N N 121.96 0.1 1 639 65 VAL H H 7.45 0.01 1 640 65 VAL CA C 60.58 0.1 1 641 65 VAL HA H 4.06 0.01 1 642 65 VAL CB C 33.88 0.1 1 643 65 VAL HB H 1.77 0.01 1 644 65 VAL CG1 C 19.68 0.1 2 645 65 VAL HG1 H 0.57 0.01 2 646 65 VAL CG2 C 21.08 0.1 2 647 65 VAL HG2 H 0.61 0.01 2 648 66 GLU N N 121.76 0.1 1 649 66 GLU H H 8.29 0.01 1 650 66 GLU CA C 55.78 0.1 1 651 66 GLU HA H 4.29 0.01 1 652 66 GLU CB C 30.48 0.1 1 653 66 GLU HB3 H 2.19 0.01 2 654 66 GLU HB2 H 1.99 0.01 2 655 66 GLU CG C 36.08 0.1 1 656 66 GLU HG2 H 2.34 0.01 1 657 66 GLU HG3 H 2.34 0.01 1 658 67 ASP N N 122.66 0.1 1 659 67 ASP H H 8.67 0.01 1 660 67 ASP CA C 56.88 0.1 1 661 67 ASP HA H 4.22 0.01 1 662 67 ASP CB C 39.98 0.1 1 663 67 ASP HB3 H 2.70 0.01 2 664 67 ASP HB2 H 2.63 0.01 2 665 68 ARG N N 116.46 0.1 1 666 68 ARG H H 8.35 0.01 1 667 68 ARG CA C 57.38 0.1 1 668 68 ARG HA H 4.35 0.01 1 669 68 ARG CB C 29.28 0.1 1 670 68 ARG HB3 H 1.95 0.01 1 671 68 ARG HB2 H 1.95 0.01 1 672 68 ARG CG C 26.68 0.1 1 673 68 ARG HG2 H 1.65 0.01 1 674 68 ARG HG3 H 1.65 0.01 1 675 68 ARG CD C 43.08 0.1 1 676 68 ARG HD2 H 3.21 0.01 1 677 68 ARG HD3 H 3.21 0.01 1 678 69 THR N N 116.06 0.1 1 679 69 THR H H 7.84 0.01 1 680 69 THR CA C 65.88 0.1 1 681 69 THR HA H 3.99 0.01 1 682 69 THR CB C 68.98 0.1 1 683 69 THR HB H 3.99 0.01 1 684 69 THR CG2 C 21.58 0.1 1 685 69 THR HG2 H 1.03 0.01 1 686 70 VAL N N 120.06 0.1 1 687 70 VAL H H 7.75 0.01 1 688 70 VAL CA C 66.78 0.1 1 689 70 VAL HA H 3.56 0.01 1 690 70 VAL CB C 31.38 0.1 1 691 70 VAL HB H 2.16 0.01 1 692 70 VAL CG1 C 22.38 0.1 1 693 70 VAL HG1 H 0.78 0.01 2 694 70 VAL CG2 C 21.78 0.1 1 695 70 VAL HG2 H 0.98 0.01 2 696 71 ASP N N 117.86 0.1 1 697 71 ASP H H 7.81 0.01 1 698 71 ASP CA C 57.78 0.1 1 699 71 ASP HA H 4.26 0.01 1 700 71 ASP CB C 40.38 0.1 1 701 71 ASP HB3 H 2.79 0.01 1 702 71 ASP HB2 H 2.87 0.01 1 703 72 VAL N N 118.96 0.1 1 704 72 VAL H H 8.04 0.01 1 705 72 VAL CA C 66.18 0.1 1 706 72 VAL HA H 3.66 0.01 1 707 72 VAL CB C 31.68 0.1 1 708 72 VAL HB H 2.18 0.01 1 709 72 VAL CG1 C 22.28 0.1 1 710 72 VAL HG1 H 1.07 0.01 2 711 72 VAL CG2 C 19.78 0.1 1 712 72 VAL HG2 H 0.62 0.01 2 713 73 HIS N N 117.66 0.01 1 714 73 HIS H H 7.69 0.01 1 715 73 HIS CA C 60.78 0.1 1 716 73 HIS HA H 4.38 0.01 1 717 73 HIS CB C 28.68 0.1 1 718 73 HIS HB3 H 3.16 0.01 1 719 73 HIS HB2 H 3.30 0.01 1 720 73 HIS HD2 H 7.44 0.01 1 721 73 HIS HE1 H 8.09 0.01 1 722 74 ILE N N 122.26 0.1 1 723 74 ILE H H 8.73 0.01 1 724 74 ILE CA C 62.98 0.1 1 725 74 ILE HA H 3.84 0.01 1 726 74 ILE CB C 34.78 0.1 1 727 74 ILE HB H 2.19 0.01 1 728 74 ILE CG1 C 26.88 0.1 2 729 74 ILE HG12 H 1.38 0.01 1 730 74 ILE HG13 H 0.72 0.01 1 731 74 ILE CG2 C 15.88 0.1 2 732 74 ILE HG2 H 0.69 0.01 1 733 74 ILE CD1 C 10.18 0.1 1 734 74 ILE HD1 H 0.41 0.01 1 735 75 ARG N N 119.86 0.1 1 736 75 ARG H H 8.03 0.01 1 737 75 ARG CA C 60.18 0.1 1 738 75 ARG HA H 4.14 0.01 1 739 75 ARG CB C 29.58 0.1 1 740 75 ARG HB3 H 2.08 0.01 1 741 75 ARG HB2 H 2.08 0.01 1 742 75 ARG CG C 27.68 0.1 1 743 75 ARG HG2 H 1.93 0.01 2 744 75 ARG HG3 H 1.72 0.01 2 745 75 ARG CD C 43.58 0.1 1 746 75 ARG HD2 H 3.29 0.01 2 747 75 ARG HD3 H 3.34 0.01 2 748 76 ARG N N 118.86 0.1 1 749 76 ARG H H 8.14 0.01 1 750 76 ARG CA C 59.78 0.1 1 751 76 ARG HA H 4.12 0.01 1 752 76 ARG CB C 30.38 0.1 1 753 76 ARG HB3 H 1.97 0.01 1 754 76 ARG HB2 H 2.13 0.01 1 755 76 ARG CG C 27.68 0.1 1 756 76 ARG HG2 H 1.88 0.01 2 757 76 ARG HG3 H 1.67 0.01 2 758 76 ARG CD C 43.68 0.1 1 759 76 ARG HD2 H 3.13 0.01 2 760 76 ARG HD3 H 3.00 0.01 2 761 77 LEU N N 123.16 0.1 1 762 77 LEU H H 8.80 0.01 1 763 77 LEU CA C 58.08 0.1 1 764 77 LEU HA H 4.22 0.01 1 765 77 LEU CB C 41.48 0.1 1 766 77 LEU HB3 H 2.43 0.01 1 767 77 LEU HB2 H 1.63 0.01 1 768 77 LEU CG C 27.38 0.1 1 769 77 LEU HG H 1.68 0.01 1 770 77 LEU CD1 C 23.68 0.1 1 771 77 LEU HD1 H 1.15 0.01 2 772 77 LEU CD2 C 25.88 0.1 1 773 77 LEU HD2 H 1.11 0.01 2 774 78 ARG N N 116.96 0.1 1 775 78 ARG H H 8.72 0.01 1 776 78 ARG CA C 61.58 0.1 1 777 78 ARG HA H 3.73 0.01 1 778 78 ARG CB C 29.88 0.1 1 779 78 ARG HB3 H 2.13 0.01 1 780 78 ARG HB2 H 2.07 0.01 1 781 78 ARG CG C 29.68 0.1 1 782 78 ARG HG2 H 2.01 0.01 2 783 78 ARG HG3 H 1.69 0.01 2 784 78 ARG CD C 43.88 0.1 1 785 78 ARG HD2 H 3.33 0.01 1 786 78 ARG HD3 H 3.33 0.01 1 787 78 ARG NE N 84.20 0.1 1 788 78 ARG HE H 6.61 0.01 1 789 79 LYS N N 115.86 0.1 1 790 79 LYS H H 7.92 0.01 1 791 79 LYS CA C 58.48 0.1 1 792 79 LYS HA H 4.19 0.01 1 793 79 LYS CB C 31.28 0.1 1 794 79 LYS HB3 H 2.03 0.01 1 795 79 LYS HB2 H 2.03 0.01 1 796 79 LYS CG C 24.18 0.1 1 797 79 LYS HG2 H 1.62 0.01 1 798 79 LYS HG3 H 1.62 0.01 1 799 79 LYS CD C 27.98 0.1 1 800 79 LYS HD2 H 1.78 0.01 1 801 79 LYS HD3 H 1.78 0.01 1 802 79 LYS CE C 41.78 0.1 1 803 79 LYS HE2 H 3.05 0.01 1 804 79 LYS HE3 H 3.05 0.01 1 805 80 ALA N N 120.76 0.1 1 806 80 ALA H H 7.95 0.01 1 807 80 ALA CA C 54.08 0.1 1 808 80 ALA HA H 4.36 0.01 1 809 80 ALA CB C 18.58 0.1 1 810 80 ALA HB H 1.74 0.01 1 811 81 LEU N N 112.56 0.1 1 812 81 LEU H H 7.67 0.01 1 813 81 LEU CA C 54.28 0.1 1 814 81 LEU HA H 4.50 0.01 1 815 81 LEU CB C 42.68 0.1 1 816 81 LEU HB3 H 1.67 0.01 1 817 81 LEU HB2 H 1.77 0.01 1 818 81 LEU CG C 26.08 0.1 1 819 81 LEU HG H 2.02 0.01 1 820 81 LEU CD1 C 25.78 0.1 1 821 81 LEU HD1 H 0.85 0.01 1 822 81 LEU CD2 C 22.78 0.1 1 823 81 LEU HD2 H 0.85 0.01 1 825 82 GLU H H 7.72 0.01 1 826 82 GLU CA C 60.38 0.1 1 827 82 GLU HA H 4.43 0.01 1 828 82 GLU CB C 28.38 0.1 1 829 82 GLU HB3 H 2.33 0.01 1 830 82 GLU HB2 H 2.18 0.01 1 831 82 GLU CG C 36.68 0.1 1 832 82 GLU HG2 H 2.82 0.01 2 833 82 GLU HG3 H 2.26 0.01 2 834 83 PRO CA C 67.28 0.1 1 835 83 PRO HA H 4.38 0.01 1 837 83 PRO HB3 H 2.49 0.01 2 838 83 PRO HB2 H 1.81 0.01 2 839 83 PRO CG C 27.98 0.1 1 840 83 PRO HG2 H 2.25 0.01 2 841 83 PRO HG3 H 2.09 0.01 2 842 83 PRO CD C 50.68 0.1 1 843 83 PRO HD3 H 3.91 0.01 2 844 83 PRO HD2 H 3.65 0.01 2 845 84 GLY N N 104.46 0.1 1 846 84 GLY H H 8.68 0.01 1 847 84 GLY CA C 44.78 0.1 1 848 84 GLY HA2 H 4.43 0.01 2 849 84 GLY HA3 H 3.85 0.01 2 850 85 GLY N N 107.36 0.1 1 851 85 GLY H H 8.46 0.01 1 852 85 GLY CA C 45.38 0.1 1 853 85 GLY HA2 H 4.07 0.01 1 854 85 GLY HA3 H 4.07 0.01 1 855 86 HIS N N 116.06 0.1 1 856 86 HIS H H 7.41 0.01 1 857 86 HIS CA C 59.58 0.1 1 858 86 HIS HA H 4.27 0.01 1 859 86 HIS CB C 30.98 0.1 1 860 86 HIS HB3 H 3.65 0.01 1 861 86 HIS HB2 H 3.10 0.01 1 862 86 HIS HD2 H 7.36 0.01 1 863 87 ASP N N 199.66 0.1 1 864 87 ASP H H 9.40 0.01 1 865 87 ASP CA C 56.78 0.1 1 866 87 ASP HA H 3.98 0.01 1 867 87 ASP CB C 39.18 0.1 1 868 87 ASP HB3 H 3.08 0.01 1 869 87 ASP HB2 H 2.42 0.01 1 870 88 ARG N N 115.46 0.1 1 871 88 ARG H H 6.99 0.01 1 872 88 ARG CA C 57.08 0.1 1 873 88 ARG HA H 4.07 0.01 1 874 88 ARG CB C 29.58 0.1 1 875 88 ARG HB3 H 1.62 0.01 2 876 88 ARG HB2 H 1.42 0.01 2 877 88 ARG CG C 26.48 0.1 1 878 88 ARG HG2 H 1.58 0.01 2 879 88 ARG HG3 H 1.49 0.01 2 880 88 ARG CD C 42.98 0.1 1 881 88 ARG HD2 H 3.10 0.01 2 882 88 ARG HD3 H 2.95 0.01 2 883 88 ARG NE N 84.50 0.1 1 884 88 ARG HE H 7.18 0.01 1 885 89 MET N N 115.46 0.1 1 886 89 MET H H 7.57 0.01 1 887 89 MET CA C 57.38 0.1 1 888 89 MET HA H 4.25 0.01 1 889 89 MET CB C 34.08 0.1 1 890 89 MET HB3 H 1.20 0.01 1 891 89 MET HB2 H 1.67 0.01 1 892 89 MET CG C 33.38 0.1 1 893 89 MET HG2 H 2.38 0.01 2 894 89 MET HG3 H 2.36 0.01 2 895 89 MET CE C 18.28 0.1 1 896 89 MET HE H 2.00 0.01 1 897 90 VAL N N 115.96 0.1 1 898 90 VAL H H 7.17 0.01 1 899 90 VAL CA C 61.58 0.1 1 900 90 VAL HA H 3.97 0.01 1 901 90 VAL CB C 30.98 0.1 1 902 90 VAL HB H 2.24 0.01 1 903 90 VAL CG1 C 20.18 0.1 1 904 90 VAL HG1 H 0.89 0.01 2 905 90 VAL CG2 C 21.28 0.1 1 906 90 VAL HG2 H 0.76 0.01 2 907 91 GLN N N 128.06 0.1 1 908 91 GLN H H 9.33 0.01 1 909 91 GLN CA C 55.18 0.1 1 910 91 GLN HA H 4.70 0.01 1 911 91 GLN CB C 29.68 0.1 1 912 91 GLN HB3 H 1.99 0.01 1 913 91 GLN HB2 H 1.99 0.01 1 914 91 GLN HG2 H 2.35 0.1 1 915 91 GLN HG3 H 2.35 0.01 1 916 91 GLN NE2 N 109.80 0.1 1 917 91 GLN HE21 H 7.30 0.01 2 918 91 GLN HE22 H 7.00 0.01 2 919 92 THR N N 120.36 0.1 1 920 92 THR H H 9.09 0.01 1 921 92 THR CA C 62.48 0.1 1 922 92 THR HA H 4.45 0.01 1 923 92 THR CB C 69.38 0.1 1 924 92 THR HB H 4.19 0.01 1 925 92 THR CG2 C 22.28 0.1 1 926 92 THR HG2 H 1.16 0.01 1 927 93 VAL N N 129.46 0.1 1 928 93 VAL H H 8.74 0.01 1 929 93 VAL CA C 61.18 0.1 1 930 93 VAL HA H 4.17 0.01 1 931 93 VAL CB C 31.18 0.1 1 932 93 VAL HB H 1.61 0.01 1 933 93 VAL CG1 C 20.68 0.1 1 934 93 VAL HG1 H 0.76 0.01 2 935 93 VAL CG2 C 19.68 0.1 1 936 93 VAL HG2 H 0.85 0.01 2 938 94 ARG H H 8.97 0.01 1 939 94 ARG CA C 58.08 0.1 1 940 94 ARG HA H 3.95 0.01 1 942 94 ARG HB3 H 3.27 0.01 2 943 94 ARG HB2 H 1.68 0.01 2 944 95 GLY CA C 45.68 0.1 1 945 95 GLY HA2 H 4.27 0.01 2 946 95 GLY HA3 H 3.86 0.01 2 947 96 THR N N 112.26 0.1 1 948 96 THR H H 8.10 0.01 1 949 96 THR CA C 63.28 0.1 1 950 96 THR HA H 4.48 0.01 1 952 96 THR HB H 3.93 0.01 1 953 96 THR CG2 C 21.68 0.1 1 954 96 THR HG2 H 1.17 0.01 1 955 97 GLY N N 108.16 0.1 1 956 97 GLY H H 7.87 0.01 1 957 97 GLY CA C 45.58 0.1 1 958 97 GLY HA2 H 4.40 0.01 1 959 97 GLY HA3 H 4.40 0.01 1 960 98 TYR N N 121.06 0.1 1 961 98 TYR H H 9.34 0.01 1 962 98 TYR CA C 57.18 0.1 1 963 98 TYR HA H 5.75 0.01 1 964 98 TYR CB C 44.48 0.1 1 965 98 TYR HB3 H 3.20 0.01 1 966 98 TYR HB2 H 2.83 0.01 1 967 98 TYR HD1 H 7.03 0.01 1 968 98 TYR HD2 H 7.03 0.01 1 969 98 TYR HE1 H 6.79 0.01 1 970 98 TYR HE2 H 6.79 0.01 1 971 99 ARG N N 118.86 0.1 1 972 99 ARG H H 9.18 0.01 1 973 99 ARG CA C 54.18 0.1 1 974 99 ARG HA H 5.27 0.01 1 975 99 ARG CB C 36.28 0.1 1 976 99 ARG HB3 H 1.62 0.01 2 977 99 ARG HB2 H 1.57 0.01 2 978 99 ARG CG C 26.48 0.1 1 979 99 ARG HG2 H 1.57 0.01 2 980 99 ARG HG3 H 1.31 0.01 2 981 99 ARG CD C 43.88 0.1 1 982 99 ARG HD2 H 3.06 0.01 2 983 99 ARG HD3 H 2.97 0.01 2 984 99 ARG NE N 122.70 0.1 1 985 99 ARG HE H 6.93 0.01 1 986 100 PHE N N 127.06 0.1 1 987 100 PHE H H 9.57 0.01 1 988 100 PHE CA C 55.28 0.1 1 989 100 PHE HA H 5.52 0.01 1 990 100 PHE CB C 41.78 0.1 1 991 100 PHE HB3 H 3.08 0.01 1 992 100 PHE HB2 H 2.23 0.01 1 993 100 PHE HD1 H 6.69 0.01 1 994 100 PHE HD2 H 6.69 0.01 1 995 100 PHE HE1 H 7.17 0.01 1 996 100 PHE HE2 H 7.17 0.01 1 997 100 PHE HZ H 7.11 0.01 1 998 101 SER N N 121.06 0.1 1 999 101 SER H H 8.90 0.01 1 1000 101 SER CA C 55.48 0.1 1 1001 101 SER HA H 4.99 0.01 1 1002 101 SER CB C 65.18 0.1 1 1003 101 SER HB3 H 3.42 0.01 1 1004 101 SER HB2 H 3.42 0.01 1 1005 102 THR N N 113.46 0.1 1 1006 102 THR H H 8.71 0.01 1 1007 102 THR CA C 61.58 0.1 1 1008 102 THR HA H 4.23 0.01 1 1009 102 THR CB C 68.98 0.1 1 1010 102 THR HB H 4.49 0.01 1 1011 102 THR CG2 C 21.98 0.1 1 1012 102 THR HG2 H 1.31 0.01 1 1013 103 ARG N N 123.06 0.1 1 1014 103 ARG H H 8.43 0.01 1 1015 103 ARG CA C 55.48 0.1 1 1016 103 ARG HA H 4.30 0.01 1 1017 103 ARG CB C 29.98 0.1 1 1018 103 ARG HB3 H 1.75 0.01 2 1019 103 ARG HB2 H 1.69 0.01 2 1020 103 ARG CG C 26.58 0.01 1 1021 103 ARG HG2 H 1.56 0.1 2 1022 103 ARG HG3 H 1.52 0.01 2 1023 103 ARG CD C 43.18 0.1 1 1024 103 ARG HD2 H 3.14 0.01 1 1025 103 ARG HD3 H 3.14 0.01 1 1027 104 PHE H H 7.56 0.01 1 1029 104 PHE HA H 4.26 0.01 1 1031 104 PHE HB3 H 2.96 0.01 1 1032 104 PHE HB2 H 2.96 0.01 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 167,168 stop_ save_