data_4688 #Corrected using PDB structure: 2J03S # #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 # 13 V HA 4.02 2.65 # 17 I HA 4.11 2.83 # 22 R HA 4.44 3.34 # 23 L HA 4.97 3.53 # 51 S HA 5.19 3.96 # 57 L HA 4.50 3.09 # 65 A HA 3.76 4.47 # 66 R HA 4.07 5.06 # 81 I HA 3.81 4.67 # 83 Q HA 5.34 4.22 # 91 Y HA 4.77 3.97 # 92 K HA 4.25 3.09 # 97 V HA 3.40 4.38 # 98 K HA 3.39 4.56 # #After reference correction, the following residues still #have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 31 L CA 58.69 53.50 # 97 V CA 67.73 62.21 #100 L CA 59.42 52.65 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 30 S CB 66.59 60.85 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 45 V N 113.29 124.87 # 87 D N 131.25 114.47 # 94 H N 123.22 133.62 # #After reference correction, the following residues still #have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: #NUM AA CS Observed* Predicted # 57 L H 7.71 9.77 # 93 Y H 9.02 6.26 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.10 -0.07 -0.28 N/A -0.41 -0.02 # #bmr4688.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr4688.str file): #HA CA CB CO N HN #N/A -0.18 -0.18 N/A -0.41 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.04 +/-0.21 +/-0.25 N/A +/-0.51 +/-0.09 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.512 0.911 0.987 N/A 0.668 0.163 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.177 1.010 1.150 N/A 2.383 0.413 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignment and secondary structure identification of the ribosomal protein L18 from Thermus thermophilus ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Woestenenk Esmeralda A. . 2 Allard Peter . . 3 Gongadze George M. . 4 Moskalenko Svetlana E. . 5 Shcherbakov Dmitry V. . 6 Rak Alexey V. . 7 Garber Maria B. . 8 Hard Torleif . . 9 Berglund Helena . . stop_ _BMRB_accession_number 4688 _BMRB_flat_file_name bmr4688.str _Entry_type new _Submission_date 2000-03-15 _Accession_date 2000-03-16 _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' 578 '13C chemical shifts' 343 '15N chemical shifts' 111 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-07-07 update author 'updated chemical shift table' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Letter to the Editor: Assignment and secondary structure identification of the ribosomal protein L18 from Thermus thermophilus ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Woestenenk Esmeralda A. . 2 Allard Peter . . 3 Gongadze George M. . 4 Moskalenko Svetlana E. . 5 Shcherbakov Dmitry V. . 6 Rak Alexey V. . 7 Garber Maria B. . 8 Hard Torleif . . 9 Berglund Helena . . stop_ _Journal_abbreviation "J. Biomol. NMR" _Journal_name_full "Journal of Biomolecular NMR" _Journal_volume 17 _Journal_issue 3 _Page_first 273 _Page_last 274 _Year 2000 loop_ _Keyword 'ribosomal protein' 'RNA-binding protein' 'thermostable' stop_ save_ ################################## # Molecular system description # ################################## save_system_L18 _Saveframe_category molecular_system _Mol_system_name L18 _Abbreviation_common L18 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label L18 $L18 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function "RNA-binding protein" stop_ save_ ######################## # Monomeric polymers # ######################## save_L18 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common L18 _Name_variant . _Abbreviation_common L18 _Molecular_mass 12480 _Mol_thiol_state 'not present' ############################## # Polymer residue sequence # ############################## _Residue_count 111 _Mol_residue_sequence ; ARLTAYERRKFRVRNRIKRT GRLRLSVFRSLKHIYAQIID DEKGVTLVSASSLALKLKGN KTEVARQVGRALAEKALALG IKQVAFDRGPYKYHGRVKAL AEGAREGGLEF ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ARG 3 LEU 4 THR 5 ALA 6 TYR 7 GLU 8 ARG 9 ARG 10 LYS 11 PHE 12 ARG 13 VAL 14 ARG 15 ASN 16 ARG 17 ILE 18 LYS 19 ARG 20 THR 21 GLY 22 ARG 23 LEU 24 ARG 25 LEU 26 SER 27 VAL 28 PHE 29 ARG 30 SER 31 LEU 32 LYS 33 HIS 34 ILE 35 TYR 36 ALA 37 GLN 38 ILE 39 ILE 40 ASP 41 ASP 42 GLU 43 LYS 44 GLY 45 VAL 46 THR 47 LEU 48 VAL 49 SER 50 ALA 51 SER 52 SER 53 LEU 54 ALA 55 LEU 56 LYS 57 LEU 58 LYS 59 GLY 60 ASN 61 LYS 62 THR 63 GLU 64 VAL 65 ALA 66 ARG 67 GLN 68 VAL 69 GLY 70 ARG 71 ALA 72 LEU 73 ALA 74 GLU 75 LYS 76 ALA 77 LEU 78 ALA 79 LEU 80 GLY 81 ILE 82 LYS 83 GLN 84 VAL 85 ALA 86 PHE 87 ASP 88 ARG 89 GLY 90 PRO 91 TYR 92 LYS 93 TYR 94 HIS 95 GLY 96 ARG 97 VAL 98 LYS 99 ALA 100 LEU 101 ALA 102 GLU 103 GLY 104 ALA 105 ARG 106 GLU 107 GLY 108 GLY 109 LEU 110 GLU 111 PHE stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-04-29 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 1ILY "A Chain A, Solution Structure Of RibosomalProtein L18 Of Thermus Thermophilus" 123.33 90 100 100 4e-43 EMBL CAA62289.2 "ribosomal protein L18 [Thermusaquaticus]" 99.11 112 100 100 3e-55 GenBank AAS81654.1 "LSU ribosomal protein L18P [Thermusthermophilus HB27]" 99.11 112 100 100 3e-55 REF YP_005281.1 "LSU ribosomal protein L18P [Thermusthermophilus HB27]" 99.11 112 100 100 3e-55 SWISS-PROT P80320 "RL18_THETH 50S ribosomal protein L18" 99.11 112 100 100 3e-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 _Fraction _Gene_mnemonic $L18 "Thermus thermophilus" 274 Eubacteria . Thermus thermophilus cytoplasm L18 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_type _Vector_name $L18 'recombinant technology' "E. coli" Escherichia coli BL21 DE3 plasmid pET11C stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $L18 . mM 0.7 1.6 "[U-13C; U-15N]" stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 500 save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; HNCA HN(CO)CA HNCACB CBCA(CO)NH (H)C(CO)NH H(CCO)NH HCCH-TOCSY HCCH-COSY 1H-15N-TOCSY 1H-15N-NOESY 2D NOESY ; save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.9 0.2 n/a temperature 303 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference 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 . . . . 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_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name L18 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 ARG HA H 4.26 0.005 1 2 2 ARG HB2 H 1.64 0.005 1 3 2 ARG HG2 H 1.51 0.005 1 4 2 ARG HD2 H 3.06 0.005 1 5 2 ARG CA C 55.98 0.05 1 6 2 ARG CB C 30.91 0.05 1 7 2 ARG CG C 26.64 0.05 1 8 2 ARG CD C 43.06 0.05 1 9 3 LEU H H 8.45 0.005 1 10 3 LEU HA H 4.55 0.005 1 11 3 LEU HB2 H 1.73 0.005 2 12 3 LEU HB3 H 1.67 0.005 2 13 3 LEU HG H 1.50 0.005 1 14 3 LEU HD1 H 0.94 0.005 1 15 3 LEU CA C 54.81 0.05 1 16 3 LEU CB C 42.49 0.05 1 17 3 LEU CG C 24.79 0.05 1 18 3 LEU CD1 C 23.22 0.05 1 19 3 LEU N N 124.74 0.05 1 20 4 THR H H 8.31 0.005 1 21 4 THR HA H 4.40 0.005 1 22 4 THR HB H 4.40 0.005 1 23 4 THR HG2 H 1.30 0.005 1 24 4 THR CA C 61.33 0.05 1 25 4 THR CB C 70.18 0.05 1 26 4 THR CG2 C 21.38 0.05 1 27 4 THR N N 115.26 0.05 1 28 5 ALA H H 8.47 0.005 1 29 5 ALA HA H 3.85 0.005 1 30 5 ALA HB H 1.55 0.005 1 31 5 ALA CA C 53.48 0.05 1 32 5 ALA CB C 18.87 0.05 1 33 5 ALA N N 125.44 0.05 1 34 6 TYR H H 8.07 0.005 1 35 6 TYR HA H 4.48 0.005 1 36 6 TYR HB2 H 3.08 0.005 1 37 6 TYR HD1 H 7.17 0.005 1 38 6 TYR HE1 H 6.91 0.005 1 39 6 TYR CA C 58.81 0.05 1 40 6 TYR CB C 38.36 0.05 1 41 6 TYR N N 118.87 0.05 1 42 7 GLU H H 8.04 0.005 1 43 7 GLU HA H 4.17 0.005 1 44 7 GLU HB2 H 2.10 0.005 1 45 7 GLU HG2 H 2.33 0.005 1 46 7 GLU CA C 57.11 0.05 1 47 7 GLU CB C 30.40 0.05 1 48 7 GLU CG C 36.46 0.05 1 49 7 GLU N N 121.68 0.05 1 50 8 ARG H H 8.26 0.005 1 51 8 ARG HA H 4.26 0.005 1 52 8 ARG HB2 H 1.96 0.005 2 53 8 ARG HB3 H 1.85 0.005 2 54 8 ARG HG2 H 1.76 0.005 2 55 8 ARG HG3 H 1.66 0.005 2 56 8 ARG HD2 H 3.28 0.005 2 57 8 ARG HD3 H 3.24 0.005 2 58 8 ARG CA C 57.14 0.05 1 59 8 ARG CB C 30.40 0.05 1 60 8 ARG CG C 27.17 0.05 1 61 8 ARG CD C 43.09 0.05 1 62 8 ARG N N 121.22 0.05 1 63 9 ARG H H 8.05 0.005 1 64 9 ARG HA H 3.84 0.005 1 65 9 ARG HB2 H 1.98 0.005 1 66 9 ARG HG2 H 1.79 0.005 2 67 9 ARG HG3 H 1.72 0.005 2 68 9 ARG HD2 H 3.32 0.005 1 69 9 ARG CA C 56.93 0.05 1 70 9 ARG CB C 30.39 0.05 1 71 9 ARG CG C 26.98 0.05 1 72 9 ARG CD C 43.21 0.05 1 73 9 ARG N N 120.96 0.05 1 74 10 LYS H H 8.02 0.005 1 75 10 LYS HA H 4.23 0.005 1 76 10 LYS HB2 H 1.70 0.005 1 77 10 LYS HG2 H 1.35 0.005 2 78 10 LYS HG3 H 1.27 0.005 2 79 10 LYS HD2 H 1.24 0.005 1 80 10 LYS HE2 H 2.98 0.005 1 81 10 LYS CA C 56.48 0.05 1 82 10 LYS CB C 32.50 0.05 1 83 10 LYS CG C 24.33 0.05 1 84 10 LYS CD C 28.80 0.05 1 85 10 LYS CE C 41.73 0.05 1 86 10 LYS N N 121.16 0.05 1 87 11 PHE H H 8.03 0.005 1 88 11 PHE HA H 4.66 0.005 1 89 11 PHE HB2 H 3.23 0.005 2 90 11 PHE HB3 H 3.09 0.005 2 91 11 PHE HD1 H 7.32 0.005 1 92 11 PHE HE1 H 7.41 0.005 1 93 11 PHE HZ H 7.36 0.005 1 94 11 PHE CA C 57.68 0.05 1 95 11 PHE CB C 39.35 0.05 1 96 11 PHE N N 120.29 0.05 1 97 12 ARG H H 8.08 0.005 1 98 12 ARG HA H 4.35 0.005 1 99 12 ARG HB2 H 1.84 0.005 1 100 12 ARG HG2 H 1.64 0.005 1 101 12 ARG HD2 H 3.24 0.005 1 102 12 ARG CA C 56.22 0.05 1 103 12 ARG CB C 30.77 0.05 1 104 12 ARG CG C 26.78 0.05 1 105 12 ARG CD C 43.09 0.05 1 106 12 ARG N N 122.46 0.05 1 107 13 VAL H H 8.10 0.005 1 108 13 VAL HA H 4.12 0.005 1 109 13 VAL HB H 2.14 0.005 1 110 13 VAL HG1 H 1.04 0.005 2 111 13 VAL HG2 H 1.00 0.005 2 112 13 VAL CA C 62.63 0.05 1 113 13 VAL CB C 32.39 0.05 1 114 13 VAL CG1 C 20.46 0.050 2 115 13 VAL CG2 C 20.86 0.05 2 116 13 VAL N N 121.45 0.05 1 117 14 ARG H H 8.35 0.005 1 118 14 ARG HA H 4.41 0.005 1 119 14 ARG HB2 H 1.91 0.005 2 120 14 ARG HB3 H 1.85 0.005 2 121 14 ARG HG2 H 1.71 0.005 1 122 14 ARG HD2 H 3.23 0.005 1 123 14 ARG CA C 56.22 0.05 1 124 14 ARG CB C 30.62 0.05 1 125 14 ARG CG C 26.89 0.05 1 126 14 ARG CD C 43.08 0.05 1 127 14 ARG N N 124.63 0.05 1 128 15 ASN H H 8.43 0.005 1 129 15 ASN HA H 4.74 0.005 1 130 15 ASN HB2 H 2.88 0.005 2 131 15 ASN HB3 H 2.82 0.005 2 132 15 ASN HD21 H 7.58 0.005 1 133 15 ASN HD22 H 6.88 0.005 1 134 15 ASN CA C 53.14 0.05 1 135 15 ASN CB C 38.40 0.05 1 137 15 ASN ND2 N 113.63 0.05 1 138 16 ARG HA H 4.20 0.005 1 139 16 ARG HB2 H 1.71 0.005 1 140 16 ARG HG2 H 1.49 0.005 1 141 16 ARG HD2 H 3.09 0.005 1 142 16 ARG CA C 56.22 0.05 1 143 16 ARG CB C 30.62 0.05 1 144 16 ARG CG C 26.89 0.05 1 145 16 ARG CD C 43.08 0.05 1 146 17 ILE H H 8.12 0.005 1 147 17 ILE HA H 4.21 0.005 1 148 17 ILE HB H 1.94 0.005 1 149 17 ILE HG12 H 1.55 0.005 2 150 17 ILE HG13 H 1.27 0.005 2 151 17 ILE HG2 H 0.97 0.005 1 152 17 ILE HD1 H 0.94 0.005 1 153 17 ILE CA C 60.98 0.05 1 154 17 ILE CB C 38.35 0.05 1 155 17 ILE CG1 C 27.13 0.05 1 156 17 ILE CG2 C 17.22 0.05 1 157 17 ILE CD1 C 12.46 0.05 1 158 17 ILE N N 122.25 0.05 1 159 18 LYS H H 8.35 0.005 1 160 18 LYS HA H 4.44 0.005 1 161 18 LYS HB2 H 1.89 0.005 2 162 18 LYS HB3 H 1.82 0.005 2 163 18 LYS HG2 H 1.51 0.005 1 164 18 LYS HD2 H 1.76 0.005 1 165 18 LYS HE2 H 3.08 0.005 1 166 18 LYS CA C 56.19 0.05 1 167 18 LYS CB C 32.88 0.05 1 168 18 LYS CG C 24.73 0.05 1 169 18 LYS CD C 29.03 0.05 1 170 18 LYS CE C 41.77 0.05 1 171 18 LYS N N 126.09 0.05 1 172 19 ARG H H 8.44 0.005 1 173 19 ARG HA H 4.53 0.005 1 174 19 ARG HB2 H 1.97 0.005 2 175 19 ARG HB3 H 1.89 0.005 2 176 19 ARG HG2 H 1.73 0.005 2 177 19 ARG HG3 H 1.70 0.005 2 178 19 ARG HD2 H 3.29 0.005 2 179 19 ARG HD3 H 3.22 0.005 2 180 19 ARG CA C 55.82 0.05 1 181 19 ARG CB C 30.89 0.05 1 182 19 ARG CG C 26.89 0.05 1 183 19 ARG CD C 42.96 0.05 1 184 19 ARG N N 123.71 0.05 1 185 20 THR H H 8.27 0.005 1 186 20 THR HA H 4.48 0.005 1 187 20 THR HB H 4.35 0.005 1 188 20 THR HG2 H 4.35 0.005 1 189 20 THR CA C 61.70 0.05 1 191 20 THR CG2 C 21.32 0.05 1 192 20 THR N N 115.58 0.05 1 193 21 GLY H H 8.43 0.005 1 194 21 GLY HA2 H 4.12 0.005 1 195 21 GLY HA3 H 4.07 0.005 1 196 21 GLY CA C 45.14 0.05 1 197 21 GLY N N 111.35 0.05 1 198 22 ARG H H 8.36 0.005 1 199 22 ARG HA H 4.54 0.005 1 200 22 ARG HB2 H 1.92 0.005 1 201 22 ARG HG2 H 1.72 0.005 1 202 22 ARG HD2 H 3.18 0.005 1 203 22 ARG CA C 55.82 0.05 1 204 22 ARG CB C 31.39 0.05 1 205 22 ARG CG C 26.72 0.05 1 206 22 ARG CD C 43.39 0.05 1 207 22 ARG N N 121.37 0.05 1 208 23 LEU H H 8.24 0.005 1 209 23 LEU HA H 5.07 0.005 1 210 23 LEU HB2 H 2.00 0.005 2 211 23 LEU HB3 H 1.23 0.005 2 212 23 LEU HG H 1.88 0.005 1 213 23 LEU HD1 H 1.02 0.005 2 214 23 LEU HD2 H 0.94 0.005 2 215 23 LEU CA C 54.31 0.05 1 216 23 LEU CB C 43.65 0.05 1 217 23 LEU CG C 26.85 0.05 1 218 23 LEU CD1 C 26.79 0.05 2 219 23 LEU CD2 C 23.39 0.05 2 220 23 LEU N N 122.79 0.05 1 221 24 ARG H H 8.97 0.005 1 222 24 ARG HA H 5.16 0.005 1 223 24 ARG HB2 H 1.97 0.005 2 224 24 ARG HB3 H 1.72 0.005 2 225 24 ARG HG2 H 1.49 0.005 2 226 24 ARG HG3 H 1.41 0.005 2 227 24 ARG HD2 H 3.57 0.005 2 228 24 ARG HD3 H 3.09 0.005 2 229 24 ARG HE H 9.43 0.005 1 230 24 ARG CA C 54.70 0.05 1 231 24 ARG CB C 34.87 0.05 1 232 24 ARG CG C 27.33 0.05 1 233 24 ARG CD C 42.73 0.05 1 234 24 ARG N N 124.95 0.05 1 235 24 ARG NE N 84.79 0.05 1 236 25 LEU H H 9.11 0.005 1 237 25 LEU HA H 5.25 0.005 1 238 25 LEU HB2 H 1.67 0.005 2 239 25 LEU HB3 H 1.13 0.005 2 240 25 LEU HG H 1.45 0.005 1 241 25 LEU HD1 H 0.59 0.005 2 242 25 LEU HD2 H 0.33 0.005 2 243 25 LEU CA C 53.75 0.05 1 244 25 LEU CB C 43.33 0.05 1 245 25 LEU CG C 28.02 0.05 1 246 25 LEU CD1 C 25.66 0.05 2 247 25 LEU CD2 C 23.72 0.05 2 248 25 LEU N N 130.22 0.05 1 249 26 SER H H 9.13 0.005 1 250 26 SER HA H 5.25 0.005 1 251 26 SER HB2 H 3.86 0.005 2 252 26 SER HB3 H 3.73 0.005 2 253 26 SER CA C 56.20 0.05 1 254 26 SER CB C 65.70 0.05 1 255 26 SER N N 121.44 0.05 1 256 27 VAL H H 8.03 0.005 1 257 27 VAL HA H 5.25 0.005 1 258 27 VAL HB H 2.06 0.005 1 259 27 VAL HG1 H 1.09 0.005 2 260 27 VAL HG2 H 1.02 0.005 2 261 27 VAL CA C 59.65 0.05 1 262 27 VAL CB C 35.37 0.05 1 263 27 VAL CG1 C 22.14 0.05 2 264 27 VAL CG2 C 21.42 0.05 2 265 27 VAL N N 120.79 0.05 1 266 28 PHE H H 9.07 0.005 1 267 28 PHE HA H 5.12 0.005 1 268 28 PHE HB2 H 3.10 0.005 2 269 28 PHE HB3 H 2.85 0.005 2 270 28 PHE HD1 H 7.14 0.005 1 271 28 PHE HE1 H 7.24 0.005 1 272 28 PHE HZ H 6.77 0.005 1 273 28 PHE CA C 57.20 0.05 1 274 28 PHE CB C 42.04 0.05 1 275 28 PHE N N 124.82 0.05 1 276 29 ARG H H 7.74 0.005 1 277 29 ARG HA H 4.95 0.005 1 278 29 ARG HB2 H 1.45 0.005 2 279 29 ARG HB3 H 1.18 0.005 2 280 29 ARG HG2 H 1.41 0.005 2 281 29 ARG HG3 H 1.32 0.005 2 282 29 ARG HD2 H 3.10 0.005 2 283 29 ARG HD3 H 2.64 0.005 2 284 29 ARG HE H 6.98 0.005 1 285 29 ARG CA C 54.18 0.05 1 286 29 ARG CB C 33.38 0.05 1 287 29 ARG CG C 25.98 0.05 1 288 29 ARG CD C 43.44 0.05 1 289 29 ARG N N 125.67 0.05 1 290 29 ARG NE N 85.08 0.05 1 291 30 SER H H 8.95 0.005 1 292 30 SER HA H 5.01 0.005 1 293 30 SER CA C 55.56 0.05 1 294 30 SER CB C 66.70 0.05 1 296 31 LEU CA C 58.59 0.05 1 297 31 LEU CB C 41.78 0.05 1 298 31 LEU CD1 C 23.86 0.05 4 299 32 LYS H H 7.98 0.005 1 300 32 LYS HA H 4.25 0.005 1 301 32 LYS HB2 H 1.65 0.005 2 302 32 LYS HB3 H 1.51 0.005 2 303 32 LYS HG2 H 1.40 0.005 2 304 32 LYS HG3 H 1.23 0.005 2 305 32 LYS HD2 H 1.67 0.005 1 306 32 LYS HE2 H 3.04 0.005 1 307 32 LYS CA C 56.37 0.05 1 308 32 LYS CB C 35.11 0.05 1 309 32 LYS CG C 25.04 0.05 1 310 32 LYS CD C 28.70 0.05 1 311 32 LYS CE C 41.73 0.05 1 312 32 LYS N N 116.79 0.05 1 313 33 HIS H H 7.68 0.005 1 314 33 HIS HA H 5.01 0.005 1 315 33 HIS HB2 H 2.90 0.005 2 316 33 HIS HB3 H 2.65 0.005 2 317 33 HIS HD2 H 6.77 0.005 2 318 33 HIS CA C 55.69 0.05 1 319 33 HIS CB C 36.70 0.05 1 320 33 HIS N N 116.79 0.05 1 321 34 ILE H H 8.60 0.005 1 322 34 ILE HA H 5.14 0.005 1 323 34 ILE HB H 1.65 0.005 1 324 34 ILE HG12 H 1.74 0.005 2 325 34 ILE HG13 H 1.13 0.005 2 326 34 ILE HG2 H 0.96 0.005 1 327 34 ILE HD1 H 0.81 0.005 1 328 34 ILE CA C 59.54 0.05 1 329 34 ILE CB C 42.75 0.05 1 330 34 ILE CG1 C 29.16 0.05 1 331 34 ILE CG2 C 15.13 0.05 1 332 34 ILE CD1 C 15.26 0.05 1 333 34 ILE N N 118.35 0.05 1 334 35 TYR H H 8.98 0.005 1 335 35 TYR HA H 5.00 0.005 1 336 35 TYR HB2 H 3.00 0.005 2 337 35 TYR HB3 H 3.22 0.005 2 338 35 TYR HD1 H 7.21 0.005 1 339 35 TYR HE1 H 6.77 0.005 1 340 35 TYR CA C 56.21 0.05 1 341 35 TYR CB C 41.34 0.05 1 342 35 TYR N N 125.70 0.05 1 343 36 ALA H H 9.10 0.005 1 344 36 ALA HA H 5.60 0.005 1 345 36 ALA HB H 1.40 0.005 1 346 36 ALA CA C 50.31 0.05 1 347 36 ALA CB C 24.43 0.05 1 348 36 ALA N N 123.12 0.05 1 349 37 GLN H H 8.77 0.005 1 350 37 GLN HA H 5.27 0.005 1 351 37 GLN HB2 H 2.25 0.005 2 352 37 GLN HB3 H 2.05 0.005 2 353 37 GLN HG2 H 2.45 0.005 2 354 37 GLN HG3 H 2.31 0.005 2 355 37 GLN HE21 H 6.44 0.005 1 356 37 GLN HE22 H 7.31 0.005 1 357 37 GLN CA C 53.97 0.05 1 358 37 GLN CB C 32.42 0.05 1 359 37 GLN CG C 32.79 0.05 1 360 37 GLN N N 116.79 0.05 1 361 37 GLN NE2 N 111.39 0.05 1 362 38 ILE H H 8.68 0.005 1 363 38 ILE HA H 5.30 0.005 1 364 38 ILE HB H 1.69 0.005 1 365 38 ILE HG12 H 1.61 0.005 2 366 38 ILE HG13 H 0.90 0.005 2 367 38 ILE HG2 H 0.91 0.005 1 368 38 ILE HD1 H 0.79 0.005 1 369 38 ILE CA C 60.07 0.05 1 370 38 ILE CB C 38.85 0.05 1 371 38 ILE CG1 C 28.27 0.05 1 372 38 ILE CG2 C 18.10 0.05 1 373 38 ILE CD1 C 13.54 0.05 1 374 38 ILE N N 119.86 0.05 1 375 39 ILE H H 9.63 0.005 1 376 39 ILE HA H 4.67 0.005 1 377 39 ILE HB H 1.66 0.005 1 378 39 ILE HG12 H 1.46 0.005 2 379 39 ILE HG13 H 1.08 0.005 2 380 39 ILE HG2 H 0.78 0.005 1 381 39 ILE HD1 H 0.90 0.005 1 382 39 ILE CA C 59.96 0.05 1 383 39 ILE CB C 42.83 0.05 1 384 39 ILE CG1 C 28.26 0.05 1 385 39 ILE CG2 C 16.87 0.05 1 386 39 ILE CD1 C 13.65 0.05 1 387 39 ILE N N 130.62 0.05 1 388 40 ASP H H 8.61 0.005 1 389 40 ASP HA H 5.06 0.005 1 390 40 ASP HB2 H 3.02 0.005 2 391 40 ASP HB3 H 2.49 0.005 2 392 40 ASP CA C 52.18 0.05 1 393 40 ASP CB C 41.37 0.05 1 394 40 ASP N N 123.87 0.05 1 395 41 ASP H H 8.95 0.005 1 396 41 ASP HA H 4.63 0.005 1 397 41 ASP HB2 H 2.78 0.005 2 398 41 ASP HB3 H 2.69 0.005 2 399 41 ASP CA C 56.53 0.05 1 400 41 ASP CB C 41.34 0.05 1 401 41 ASP N N 126.75 0.05 1 402 42 GLU H H 8.56 0.005 1 403 42 GLU HA H 4.25 0.005 1 404 42 GLU HB2 H 2.28 0.005 2 405 42 GLU HB3 H 2.23 0.005 2 406 42 GLU HG2 H 2.40 0.005 2 407 42 GLU HG3 H 2.27 0.005 2 408 42 GLU CA C 58.82 0.05 1 409 42 GLU CB C 29.40 0.05 1 410 42 GLU CG C 36.10 0.05 1 411 42 GLU N N 120.86 0.05 1 412 43 LYS H H 7.38 0.005 1 413 43 LYS HA H 4.39 0.005 1 414 43 LYS HB2 H 1.93 0.005 2 415 43 LYS HB3 H 1.54 0.005 2 416 43 LYS HG2 H 1.57 0.005 2 417 43 LYS HG3 H 1.44 0.005 2 418 43 LYS HD2 H 1.70 0.005 1 419 43 LYS HE2 H 3.07 0.005 1 420 43 LYS CA C 55.81 0.05 1 422 43 LYS CG C 25.25 0.05 1 423 43 LYS CD C 28.47 0.05 1 424 43 LYS CE C 41.75 0.05 1 425 43 LYS N N 116.01 0.05 1 426 44 GLY H H 8.53 0.005 1 427 44 GLY HA2 H 4.01 0.005 1 428 44 GLY HA3 H 3.93 0.005 1 429 44 GLY CA C 46.41 0.05 1 430 44 GLY N N 110.37 0.05 1 431 45 VAL H H 7.16 0.005 1 432 45 VAL HA H 4.60 0.005 1 433 45 VAL HB H 1.97 0.005 1 434 45 VAL HG1 H 0.90 0.005 1 435 45 VAL CA C 59.37 0.05 1 436 45 VAL CB C 35.40 0.05 1 437 45 VAL CG1 C 19.94 0.05 2 438 45 VAL CG2 C 20.76 0.05 2 439 45 VAL N N 113.29 0.05 1 440 46 THR H H 8.88 0.005 1 441 46 THR HA H 4.39 0.005 1 442 46 THR HB H 4.07 0.005 1 443 46 THR HG2 H 1.18 0.005 1 444 46 THR CA C 63.26 0.05 1 445 46 THR CB C 68.69 0.05 1 446 46 THR CG2 C 22.28 0.05 1 447 46 THR N N 123.06 0.05 1 448 47 LEU H H 9.24 0.005 1 449 47 LEU HA H 4.46 0.005 1 450 47 LEU HB2 H 1.61 0.005 2 451 47 LEU HB3 H 1.50 0.005 2 452 47 LEU HG H 1.77 0.005 1 453 47 LEU HD1 H 0.96 0.005 2 454 47 LEU HD2 H 1.02 0.005 2 455 47 LEU CA C 56.23 0.05 1 456 47 LEU CB C 43.99 0.05 1 457 47 LEU CG C 27.21 0.05 1 458 47 LEU CD1 C 26.65 0.05 2 459 47 LEU CD2 C 22.57 0.05 2 460 47 LEU N N 128.71 0.05 1 461 48 VAL H H 7.29 0.005 1 462 48 VAL HA H 4.57 0.005 1 463 48 VAL HB H 1.98 0.005 1 464 48 VAL HG1 H 1.02 0.005 2 465 48 VAL HG2 H 0.92 0.005 2 466 48 VAL CA C 59.82 0.05 1 467 48 VAL CB C 35.37 0.05 1 468 48 VAL CG1 C 21.27 0.05 2 469 48 VAL CG2 C 22.57 0.05 2 470 48 VAL N N 112.93 0.05 1 471 49 SER H H 8.54 0.005 1 472 49 SER HA H 5.26 0.005 1 473 49 SER HB2 H 4.01 0.005 2 474 49 SER HB3 H 3.85 0.005 2 475 49 SER CA C 57.25 0.05 1 476 49 SER CB C 66.24 0.05 1 477 49 SER N N 119.16 0.05 1 478 50 ALA H H 8.89 0.005 1 479 50 ALA HA H 4.95 0.005 1 480 50 ALA HB H 1.41 0.005 1 481 50 ALA CA C 51.95 0.05 1 482 50 ALA CB C 22.94 0.05 1 483 50 ALA N N 121.77 0.05 1 484 51 SER H H 7.87 0.005 1 485 51 SER HA H 5.29 0.005 1 486 51 SER HB2 H 4.19 0.005 2 487 51 SER HB3 H 3.75 0.005 2 488 51 SER CA C 56.27 0.05 1 489 51 SER CB C 67.69 0.05 1 490 51 SER N N 111.98 0.05 1 491 52 SER H H 8.87 0.005 1 492 52 SER HA H 3.89 0.005 1 493 52 SER HB2 H 4.35 0.005 2 494 52 SER HB3 H 3.68 0.005 2 495 52 SER CA C 60.76 0.05 1 496 52 SER CB C 62.15 0.05 1 497 52 SER N N 116.20 0.05 1 498 53 LEU H H 6.69 0.005 1 499 53 LEU HA H 3.86 0.005 1 500 53 LEU HB2 H 1.43 0.005 2 501 53 LEU HB3 H 0.73 0.005 2 502 53 LEU HG H 1.28 0.005 1 503 53 LEU HD1 H 0.79 0.005 2 504 53 LEU HD2 H 0.70 0.005 2 505 53 LEU CA C 57.19 0.05 1 506 53 LEU CB C 41.85 0.05 1 507 53 LEU CG C 26.74 0.05 1 508 53 LEU CD1 C 24.72 0.05 2 509 53 LEU CD2 C 23.41 0.05 2 510 53 LEU N N 123.37 0.05 1 511 54 ALA H H 7.77 0.005 1 512 54 ALA HA H 4.23 0.005 1 513 54 ALA HB H 1.54 0.005 1 514 54 ALA CA C 53.68 0.05 1 515 54 ALA CB C 19.03 0.05 1 516 54 ALA N N 121.63 0.05 1 517 55 LEU H H 7.32 0.005 1 518 55 LEU HA H 4.39 0.005 1 519 55 LEU HB2 H 1.72 0.005 2 520 55 LEU HB3 H 1.62 0.005 2 521 55 LEU HG H 1.96 0.005 1 522 55 LEU HD1 H 0.92 0.005 1 523 55 LEU HD2 H 0.97 0.005 1 524 55 LEU CA C 54.78 0.05 1 525 55 LEU CB C 42.83 0.05 1 526 55 LEU CG C 26.47 0.05 1 527 55 LEU CD1 C 25.52 0.05 1 528 55 LEU CD2 C 22.65 0.05 1 529 55 LEU N N 116.45 0.05 1 530 56 LYS H H 7.86 0.005 1 531 56 LYS HA H 4.17 0.005 1 532 56 LYS HB2 H 2.01 0.005 2 533 56 LYS HB3 H 1.96 0.005 2 534 56 LYS HG2 H 1.46 0.005 1 535 56 LYS HD2 H 1.59 0.005 1 536 56 LYS HE2 H 3.10 0.005 1 537 56 LYS CA C 56.50 0.05 1 538 56 LYS CB C 29.45 0.05 1 539 56 LYS CG C 24.46 0.05 1 540 56 LYS CD C 28.98 0.05 1 541 56 LYS N N 117.62 0.05 1 542 57 LEU H H 7.73 0.005 1 543 57 LEU HA H 4.59 0.005 1 544 57 LEU HB2 H 1.61 0.005 2 545 57 LEU HB3 H 1.55 0.005 2 546 57 LEU HG H 1.60 0.005 1 547 57 LEU HD1 H 0.94 0.005 2 548 57 LEU HD2 H 0.93 0.005 2 549 57 LEU CA C 54.07 0.05 1 550 57 LEU CB C 44.82 0.05 1 551 57 LEU CG C 26.41 0.05 1 552 57 LEU CD1 C 26.41 0.05 2 553 57 LEU CD2 C 22.19 0.05 2 554 57 LEU N N 120.01 0.05 1 555 58 LYS H H 8.51 0.005 1 556 58 LYS HA H 4.56 0.005 1 557 58 LYS CA C 55.21 0.05 1 559 58 LYS CD C 28.73 0.05 1 560 58 LYS N N 121.76 0.05 1 561 59 GLY H H 7.92 0.005 1 562 59 GLY HA2 H 4.32 0.005 1 563 59 GLY HA3 H 3.92 0.005 1 564 59 GLY CA C 44.35 0.05 1 565 59 GLY N N 109.23 0.05 1 566 60 ASN H H 8.54 0.005 1 567 60 ASN HA H 4.62 0.005 1 568 60 ASN HB2 H 3.21 0.005 2 569 60 ASN HB3 H 2.85 0.005 2 570 60 ASN HD21 H 6.97 0.005 1 571 60 ASN HD22 H 7.67 0.005 1 572 60 ASN CA C 53.12 0.05 1 574 60 ASN N N 118.53 0.05 1 575 60 ASN ND2 N 114.14 0.05 1 576 61 LYS H H 8.25 0.005 5 577 61 LYS CA C 56.26 0.05 5 579 62 THR HA H 3.80 0.005 9 580 62 THR HB H 4.22 0.005 9 581 62 THR HG2 H 1.16 0.005 9 582 62 THR CA C 66.18 0.05 9 583 62 THR CB C 67.56 0.05 9 584 62 THR CG2 C 22.59 0.05 9 585 63 GLU HA H 4.16 0.005 9 586 63 GLU HB2 H 2.14 0.005 9 587 63 GLU HB3 H 2.09 0.005 9 588 63 GLU HG2 H 2.41 0.005 9 589 63 GLU CA C 58.55 0.05 9 590 63 GLU CB C 28.69 0.05 9 591 63 GLU CG C 35.99 0.05 9 592 64 VAL HA H 3.61 0.005 1 593 64 VAL HB H 2.06 0.005 1 594 64 VAL HG1 H 0.93 0.005 2 595 64 VAL HG2 H 0.91 0.005 2 596 64 VAL CA C 66.28 0.05 1 597 64 VAL CB C 31.43 0.05 1 598 64 VAL CG1 C 21.95 0.05 2 599 64 VAL CG2 C 23.06 0.05 2 600 65 ALA H H 7.45 0.005 1 601 65 ALA HA H 3.86 0.005 1 602 65 ALA HB H 1.69 0.005 1 603 65 ALA CA C 55.70 0.05 1 604 65 ALA CB C 19.46 0.05 1 605 65 ALA N N 121.53 0.05 1 606 66 ARG H H 7.94 0.005 1 607 66 ARG HA H 4.17 0.005 1 608 66 ARG HB2 H 1.98 0.005 2 609 66 ARG HB3 H 1.90 0.005 2 610 66 ARG HG2 H 1.74 0.005 2 611 66 ARG HG3 H 1.53 0.005 2 612 66 ARG HD2 H 3.39 0.005 2 613 66 ARG HD3 H 3.23 0.005 2 614 66 ARG HE H 7.88 0.005 1 615 66 ARG CA C 59.54 0.05 1 616 66 ARG CB C 30.40 0.05 1 617 66 ARG CG C 26.78 0.05 1 618 66 ARG CD C 42.99 0.05 1 619 66 ARG N N 118.72 0.05 1 620 66 ARG NE N 83.60 0.05 1 621 67 GLN H H 7.80 0.005 1 622 67 GLN HA H 4.04 0.005 1 623 67 GLN HB2 H 2.35 0.005 2 624 67 GLN HB3 H 2.20 0.005 2 625 67 GLN HG2 H 2.61 0.005 2 626 67 GLN HG3 H 2.50 0.005 2 627 67 GLN HE21 H 6.95 0.005 1 628 67 GLN HE22 H 7.24 0.005 1 629 67 GLN CA C 58.78 0.05 1 630 67 GLN CB C 28.41 0.05 1 631 67 GLN CG C 33.89 0.05 1 632 67 GLN N N 118.25 0.05 1 633 67 GLN NE2 N 111.84 0.05 1 634 68 VAL H H 8.43 0.005 1 635 68 VAL HA H 3.46 0.005 1 636 68 VAL HB H 2.30 0.005 1 637 68 VAL HG1 H 0.94 0.005 2 638 68 VAL HG2 H 0.75 0.005 2 639 68 VAL CA C 66.74 0.05 1 641 68 VAL CG1 C 23.19 0.05 2 642 68 VAL CG2 C 21.55 0.05 2 643 68 VAL N N 122.76 0.05 1 644 69 GLY H H 8.07 0.005 1 645 69 GLY HA2 H 4.48 0.005 1 646 69 GLY HA3 H 3.53 0.005 1 647 69 GLY CA C 47.84 0.05 1 648 69 GLY N N 107.26 0.05 1 649 70 ARG H H 8.21 0.005 1 650 70 ARG HA H 3.92 0.005 1 651 70 ARG HB2 H 1.91 0.005 1 652 70 ARG HG2 H 1.73 0.005 1 653 70 ARG HD2 H 3.24 0.005 1 654 70 ARG CA C 59.57 0.05 1 655 70 ARG CB C 29.90 0.05 1 656 70 ARG CG C 27.65 0.05 1 657 70 ARG CD C 42.95 0.05 1 658 70 ARG N N 121.76 0.05 1 659 71 ALA H H 8.32 0.005 1 660 71 ALA HA H 4.25 0.005 1 661 71 ALA HB H 1.57 0.005 1 662 71 ALA CA C 54.73 0.05 1 663 71 ALA CB C 18.46 0.05 1 664 71 ALA N N 122.86 0.05 1 665 72 LEU H H 8.33 0.005 1 666 72 LEU HA H 3.81 0.005 1 667 72 LEU HB2 H 2.12 0.005 2 668 72 LEU HB3 H 1.53 0.005 2 669 72 LEU HG H 1.51 0.005 1 670 72 LEU HD1 H 0.77 0.005 1 671 72 LEU CA C 57.75 0.05 1 672 72 LEU CB C 41.83 0.05 1 673 72 LEU CG C 26.13 0.05 1 674 72 LEU CD1 C 23.72 0.05 1 675 72 LEU N N 119.01 0.05 1 676 73 ALA H H 8.10 0.005 1 677 73 ALA HA H 3.93 0.005 1 678 73 ALA HB H 1.72 0.005 1 679 73 ALA CA C 55.31 0.05 1 680 73 ALA CB C 18.96 0.05 1 681 73 ALA N N 120.01 0.05 1 682 74 GLU H H 8.21 0.005 1 683 74 GLU HA H 4.05 0.005 1 684 74 GLU HB2 H 2.29 0.005 2 685 74 GLU HB3 H 2.20 0.005 2 686 74 GLU HG2 H 2.58 0.005 2 687 74 GLU HG3 H 2.36 0.005 2 688 74 GLU CA C 59.79 0.05 1 689 74 GLU CB C 29.40 0.05 1 690 74 GLU CG C 36.17 0.05 1 691 74 GLU N N 117.34 0.05 1 692 75 LYS H H 7.79 0.005 1 693 75 LYS HA H 4.17 0.005 1 694 75 LYS HB2 H 1.95 0.005 2 695 75 LYS HB3 H 1.87 0.005 2 696 75 LYS HG2 H 1.87 0.005 2 697 75 LYS HG3 H 1.66 0.005 2 698 75 LYS HD2 H 1.85 0.005 2 699 75 LYS HD3 H 1.75 0.005 2 700 75 LYS HE2 H 3.16 0.005 2 701 75 LYS HE3 H 3.11 0.005 2 702 75 LYS CA C 59.09 0.05 1 703 75 LYS CB C 33.38 0.05 1 704 75 LYS CG C 25.46 0.05 1 705 75 LYS CD C 29.49 0.05 1 706 75 LYS CE C 42.21 0.05 1 707 75 LYS N N 118.66 0.05 1 708 76 ALA H H 8.66 0.005 1 709 76 ALA HA H 4.01 0.005 1 710 76 ALA HB H 1.49 0.005 1 711 76 ALA CA C 55.21 0.05 1 712 76 ALA CB C 18.47 0.05 1 713 76 ALA N N 122.18 0.05 1 714 77 LEU H H 9.06 0.005 1 715 77 LEU HA H 4.19 0.005 1 716 77 LEU HB2 H 1.93 0.005 2 717 77 LEU HB3 H 1.65 0.005 2 718 77 LEU HG H 1.92 0.005 1 719 77 LEU HD1 H 1.03 0.005 1 720 77 LEU CA C 58.56 0.05 1 721 77 LEU CB C 40.84 0.05 1 722 77 LEU CG C 28.73 0.05 1 723 77 LEU CD1 C 24.08 0.05 1 724 77 LEU N N 121.47 0.05 1 725 78 ALA H H 7.38 0.005 1 726 78 ALA HA H 4.31 0.005 1 727 78 ALA HB H 1.65 0.005 1 728 78 ALA CA C 54.40 0.05 1 729 78 ALA CB C 17.96 0.05 1 730 78 ALA N N 121.96 0.05 1 731 79 LEU H H 7.43 0.005 1 732 79 LEU HA H 4.53 0.005 1 733 79 LEU HB2 H 1.93 0.005 2 734 79 LEU HB3 H 1.86 0.005 2 735 79 LEU HG H 1.91 0.005 1 736 79 LEU HD1 H 0.95 0.005 2 737 79 LEU HD2 H 0.98 0.005 2 738 79 LEU CA C 54.30 0.05 1 740 79 LEU CG C 26.53 0.05 1 741 79 LEU CD1 C 25.66 0.05 1 742 79 LEU CD2 C 22.55 0.05 1 743 79 LEU N N 117.84 0.05 1 744 80 GLY H H 7.97 0.005 1 745 80 GLY HA2 H 4.27 0.005 1 746 80 GLY HA3 H 3.79 0.005 1 747 80 GLY CA C 45.37 0.05 1 748 80 GLY N N 107.91 0.05 1 749 81 ILE H H 7.86 0.005 1 750 81 ILE HA H 3.91 0.005 1 751 81 ILE HB H 1.66 0.005 1 752 81 ILE HG12 H 0.93 0.005 2 753 81 ILE HG13 H 0.88 0.005 2 754 81 ILE HG2 H 0.74 0.005 1 755 81 ILE HD1 H 0.70 0.005 1 756 81 ILE CA C 61.40 0.05 1 757 81 ILE CB C 38.38 0.05 1 758 81 ILE CG1 C 26.49 0.05 1 759 81 ILE CG2 C 17.00 0.05 1 760 81 ILE N N 123.87 0.05 1 761 82 LYS H H 8.22 0.005 1 762 82 LYS HA H 4.64 0.005 1 763 82 LYS HB2 H 1.92 0.005 2 764 82 LYS HB3 H 1.71 0.005 2 765 82 LYS HG2 H 1.53 0.005 2 766 82 LYS HG3 H 1.46 0.005 2 767 82 LYS HD2 H 1.55 0.005 1 768 82 LYS HE2 H 3.06 0.005 1 769 82 LYS CA C 56.78 0.05 1 770 82 LYS CB C 35.89 0.05 1 771 82 LYS CG C 25.04 0.05 1 772 82 LYS CD C 28.69 0.05 1 773 82 LYS CE C 42.35 0.05 1 774 82 LYS N N 123.45 0.05 1 775 83 GLN H H 7.85 0.005 1 776 83 GLN HA H 5.44 0.005 1 777 83 GLN HB2 H 2.14 0.005 2 778 83 GLN HB3 H 2.10 0.005 2 779 83 GLN HG2 H 2.44 0.005 1 780 83 GLN HE21 H 6.83 0.005 1 781 83 GLN HE22 H 7.63 0.005 1 782 83 GLN CA C 55.14 0.05 1 783 83 GLN CB C 30.39 0.05 1 784 83 GLN CG C 33.79 0.05 1 785 83 GLN N N 118.49 0.05 1 786 83 GLN NE2 N 112.93 0.05 1 787 84 VAL H H 8.53 0.005 1 788 84 VAL HA H 4.88 0.005 1 789 84 VAL HB H 2.06 0.005 1 790 84 VAL HG1 H 0.79 0.005 2 791 84 VAL HG2 H 0.74 0.005 2 792 84 VAL CA C 58.38 0.05 1 793 84 VAL CB C 36.36 0.05 1 794 84 VAL CG1 C 22.78 0.05 2 795 84 VAL CG2 C 19.32 0.05 2 796 84 VAL N N 115.71 0.05 1 797 85 ALA H H 8.54 0.005 1 798 85 ALA HA H 5.02 0.005 1 799 85 ALA HB H 1.46 0.005 1 800 85 ALA CA C 50.53 0.05 1 801 85 ALA CB C 19.96 0.05 1 802 85 ALA N N 122.20 0.05 1 803 86 PHE H H 9.26 0.005 1 804 86 PHE HA H 4.73 0.005 1 805 86 PHE HB2 H 3.11 0.005 2 806 86 PHE HB3 H 2.48 0.005 2 807 86 PHE HD1 H 6.95 0.005 1 808 86 PHE HE1 H 7.03 0.005 1 809 86 PHE HZ H 7.09 0.005 1 810 86 PHE CA C 57.15 0.05 1 811 86 PHE CB C 40.34 0.05 1 812 86 PHE N N 125.25 0.05 1 813 87 ASP H H 8.85 0.005 1 814 87 ASP HA H 4.81 0.005 1 815 87 ASP HB2 H 2.86 0.005 2 816 87 ASP HB3 H 2.42 0.005 2 817 87 ASP CA C 52.17 0.05 1 818 87 ASP CB C 41.83 0.05 1 819 87 ASP N N 131.25 0.05 1 820 88 ARG H H 8.22 0.005 1 821 88 ARG HA H 4.06 0.005 1 822 88 ARG HB2 H 1.97 0.005 2 823 88 ARG HB3 H 1.71 0.005 2 824 88 ARG HG2 H 1.62 0.005 1 825 88 ARG HD2 H 3.30 0.005 2 826 88 ARG HD3 H 3.19 0.005 2 827 88 ARG CA C 55.78 0.05 1 829 88 ARG CG C 26.51 0.05 1 830 88 ARG CD C 43.85 0.05 1 831 88 ARG N N 122.86 0.05 1 832 89 GLY H H 8.27 0.005 1 833 89 GLY HA2 H 4.06 0.005 1 834 89 GLY HA3 H 3.68 0.005 1 835 89 GLY CA C 44.94 0.05 1 837 90 PRO HA H 4.54 0.005 1 838 90 PRO HB2 H 2.02 0.005 2 839 90 PRO HB3 H 1.89 0.005 2 840 90 PRO HG2 H 1.81 0.005 2 841 90 PRO HG3 H 0.92 0.005 2 842 90 PRO HD2 H 3.48 0.005 2 843 90 PRO HD3 H 3.36 0.005 2 844 90 PRO CA C 62.62 0.05 1 845 90 PRO CB C 31.96 0.05 1 846 90 PRO CG C 24.91 0.05 1 847 90 PRO CD C 50.08 0.05 1 848 91 TYR H H 7.69 0.005 1 849 91 TYR HA H 4.87 0.005 1 850 91 TYR HB2 H 3.52 0.005 2 851 91 TYR HB3 H 3.03 0.005 2 852 91 TYR HD1 H 7.33 0.005 1 853 91 TYR HE1 H 7.07 0.005 1 854 91 TYR CA C 56.87 0.05 1 855 91 TYR CB C 39.35 0.05 1 856 91 TYR N N 121.91 0.05 1 857 92 LYS H H 8.61 0.005 1 858 92 LYS HA H 4.35 0.005 1 859 92 LYS HE2 H 3.29 0.005 2 860 92 LYS HE3 H 3.19 0.05 2 861 92 LYS CA C 56.10 0.05 1 862 92 LYS CB C 33.14 0.05 1 863 92 LYS N N 121.76 0.05 1 864 93 TYR H H 9.04 0.005 1 865 93 TYR HA H 4.53 0.005 1 866 93 TYR HB2 H 3.40 0.005 2 867 93 TYR HB3 H 2.71 0.005 2 868 93 TYR HD1 H 7.16 0.005 1 869 93 TYR HE1 H 6.76 0.005 1 870 93 TYR CA C 57.77 0.05 1 871 93 TYR CB C 36.25 0.05 1 872 93 TYR N N 124.36 0.05 1 873 94 HIS H H 7.91 0.005 1 874 94 HIS HA H 4.52 0.005 1 875 94 HIS HB2 H 3.24 0.005 2 876 94 HIS HB3 H 3.11 0.005 2 877 94 HIS CA C 55.17 0.05 1 879 94 HIS N N 123.22 0.05 1 880 95 GLY H H 8.82 0.005 1 881 95 GLY HA2 H 4.08 0.005 1 882 95 GLY HA3 H 3.69 0.005 1 883 95 GLY CA C 46.41 0.05 1 885 96 ARG HB2 H 1.90 0.005 2 886 96 ARG HB3 H 1.72 0.005 2 887 96 ARG HG2 H 1.98 0.005 2 888 96 ARG HG3 H 1.50 0.005 2 889 96 ARG HD2 H 3.25 0.005 2 890 96 ARG HD3 H 3.12 0.005 2 891 96 ARG CA C 60.04 0.05 1 892 96 ARG CB C 31.93 0.05 1 893 96 ARG CG C 27.33 0.05 1 894 96 ARG CD C 45.08 0.05 1 895 97 VAL H H 8.16 0.005 1 896 97 VAL HA H 3.50 0.005 1 897 97 VAL HB H 2.41 0.005 1 898 97 VAL HG1 H 1.20 0.005 2 899 97 VAL HG2 H 1.03 0.005 2 900 97 VAL CA C 67.63 0.05 1 901 97 VAL CB C 31.89 0.05 1 902 97 VAL CG1 C 20.98 0.05 2 903 97 VAL CG2 C 23.11 0.05 2 904 97 VAL N N 119.25 0.05 1 905 98 LYS H H 6.36 0.005 1 906 98 LYS HA H 3.49 0.005 1 907 98 LYS HB2 H 1.35 0.005 2 908 98 LYS HB3 H 0.59 0.005 2 909 98 LYS HG2 H 1.03 0.005 2 910 98 LYS HG3 H 0.90 0.005 2 911 98 LYS HD2 H 1.49 0.005 2 912 98 LYS HD3 H 1.38 0.005 2 913 98 LYS HE2 H 3.06 0.005 1 914 98 LYS HE3 H 2.98 0.005 1 915 98 LYS CA C 58.28 0.05 1 916 98 LYS CB C 32.08 0.05 1 917 98 LYS CG C 23.67 0.05 1 918 98 LYS CD C 29.97 0.05 1 919 98 LYS CE C 41.81 0.05 1 920 98 LYS N N 119.02 0.05 1 921 99 ALA H H 7.83 0.005 1 922 99 ALA HA H 4.07 0.005 1 923 99 ALA HB H 1.50 0.005 1 924 99 ALA CA C 54.76 0.05 1 925 99 ALA CB C 19.46 0.05 1 926 99 ALA N N 120.33 0.05 1 927 100 LEU H H 8.10 0.005 1 928 100 LEU HA H 4.18 0.005 1 929 100 LEU HB2 H 1.92 0.005 2 930 100 LEU HB3 H 1.76 0.005 2 931 100 LEU HG H 1.69 0.005 1 932 100 LEU HD1 H 0.90 0.005 2 933 100 LEU HD2 H 0.81 0.005 2 934 100 LEU CA C 59.32 0.05 1 935 100 LEU CB C 42.15 0.05 1 936 100 LEU CG C 28.11 0.05 1 937 100 LEU CD1 C 27.93 0.05 2 938 100 LEU CD2 C 23.61 0.05 2 939 100 LEU N N 119.94 0.05 1 940 101 ALA H H 7.89 0.005 1 941 101 ALA HA H 3.82 0.005 1 942 101 ALA HB H 1.51 0.005 1 943 101 ALA CA C 55.36 0.05 1 944 101 ALA CB C 18.46 0.05 1 945 101 ALA N N 123.08 0.05 1 946 102 GLU H H 8.62 0.005 1 947 102 GLU HA H 3.99 0.005 1 948 102 GLU HB2 H 2.27 0.005 2 949 102 GLU HB3 H 2.03 0.005 2 950 102 GLU HG2 H 2.67 0.005 2 951 102 GLU HG3 H 2.33 0.005 2 952 102 GLU CA C 59.44 0.05 1 954 102 GLU CG C 36.53 0.05 1 955 102 GLU N N 117.25 0.05 1 956 103 GLY H H 8.77 0.005 1 957 103 GLY HA2 H 4.42 0.005 1 958 103 GLY HA3 H 3.94 0.005 1 959 103 GLY CA C 47.14 0.05 1 960 103 GLY N N 109.81 0.05 1 961 104 ALA H H 8.48 0.005 1 962 104 ALA HA H 4.25 0.005 1 963 104 ALA HB H 1.51 0.005 1 964 104 ALA CA C 54.20 0.05 1 965 104 ALA CB C 16.97 0.05 1 966 104 ALA N N 124.40 0.05 1 967 105 ARG H H 8.27 0.005 1 968 105 ARG HA H 4.63 0.005 1 969 105 ARG HB2 H 1.83 0.005 1 970 105 ARG HG2 H 1.55 0.005 2 971 105 ARG HG3 H 1.28 0.005 2 972 105 ARG HD2 H 3.01 0.005 2 973 105 ARG HD3 H 2.89 0.005 2 974 105 ARG HE H 6.82 0.005 1 975 105 ARG CA C 58.30 0.05 1 976 105 ARG CB C 29.85 0.05 1 977 105 ARG CG C 27.19 0.05 1 978 105 ARG CD C 42.64 0.05 1 979 105 ARG N N 118.98 0.05 1 980 105 ARG NE N 85.91 0.05 1 981 106 GLU H H 8.60 0.005 1 982 106 GLU HA H 4.06 0.005 1 983 106 GLU HB2 H 2.33 0.005 2 984 106 GLU HB3 H 2.20 0.005 2 985 106 GLU HG2 H 2.48 0.005 1 986 106 GLU CA C 58.83 0.05 1 988 106 GLU CG C 36.05 0.05 1 989 106 GLU N N 123.21 0.05 1 990 107 GLY H H 8.09 0.005 1 991 107 GLY HA2 H 4.24 0.005 1 992 107 GLY HA3 H 3.64 0.005 1 993 107 GLY CA C 45.41 0.05 1 994 107 GLY N N 104.24 0.05 1 995 108 GLY H H 7.59 0.005 1 996 108 GLY HA2 H 4.64 0.005 1 997 108 GLY HA3 H 3.71 0.005 1 998 108 GLY CA C 44.90 0.05 1 999 108 GLY N N 105.75 0.05 1 1000 109 LEU H H 7.93 0.005 1 1001 109 LEU HA H 4.69 0.005 1 1002 109 LEU HB2 H 1.66 0.005 2 1003 109 LEU HB3 H 1.42 0.005 2 1004 109 LEU HG H 1.72 0.005 1 1005 109 LEU HD1 H 0.85 0.005 2 1006 109 LEU HD2 H 0.80 0.005 2 1007 109 LEU CA C 54.93 0.05 1 1008 109 LEU CB C 42.83 0.05 1 1009 109 LEU CG C 27.96 0.05 1 1010 109 LEU CD1 C 23.95 0.05 2 1011 109 LEU CD2 C 25.14 0.05 2 1012 109 LEU N N 120.79 0.05 1 1013 110 GLU H H 8.47 0.005 1 1014 110 GLU HA H 4.48 0.005 1 1015 110 GLU HB2 H 2.10 0.005 2 1016 110 GLU HB3 H 1.98 0.005 2 1017 110 GLU HG2 H 2.34 0.005 2 1018 110 GLU HG3 H 2.21 0.005 2 1019 110 GLU CA C 55.65 0.05 1 1020 110 GLU CB C 31.89 0.05 1 1021 110 GLU CG C 35.99 0.05 1 1022 110 GLU N N 122.19 0.05 1 1023 111 PHE H H 7.22 0.005 1 1024 111 PHE HA H 4.91 0.005 1 1025 111 PHE HB2 H 3.64 0.005 2 1026 111 PHE HB3 H 3.16 0.005 2 1027 111 PHE HD1 H 6.95 0.005 1 1028 111 PHE HE1 H 6.83 0.005 1 1029 111 PHE HZ H 7.36 0.005 1 stop_ save_