data_5485 #Corrected using PDB structure: 1W41A # #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 # 1 V HA 4.22 3.43 # 91 S HA 5.71 4.62 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.02 1.85 1.96 N/A -0.10 0.03 # #bmr5485.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr5485.str file): #HA CA CB CO N HN #N/A +1.91 +1.91 N/A -0.10 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.19 +/-0.19 N/A +/-0.34 +/-0.05 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.860 0.984 0.997 N/A 0.903 0.795 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.126 0.935 0.876 N/A 1.667 0.233 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Thermal stability and solution structure of the ribosomal protein L30e from hyperthermophile archaeon Thermococcus celer ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chan Siu-Hong . . 2 Leung Tak-Yuen . . 3 Chen "Yu Wai" . . 4 Bycroft Mark . . 5 Wong Kam-Bo . . stop_ _BMRB_accession_number 5485 _BMRB_flat_file_name bmr5485.str _Entry_type new _Submission_date 2002-08-01 _Accession_date 2002-08-02 _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' 570 '15N chemical shifts' 96 '13C chemical shifts' 300 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution Structure and Thermal Stability of Ribosomal Protein L30e from Hyperthermophilic Archaeon Thermococcus celer ; _Citation_status published _Citation_type journal _MEDLINE_UI_code 22709226 _PubMed_ID 12824494 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wong Kam-Bo . . 2 Lee Chi-Fung . . 3 Chan Siu-Hong . . 4 Leung Tak-Yuen . . 5 Chen "Yu Wai" . . 6 Bycroft Mark . . stop_ _Journal_abbreviation "Protein Sci." _Journal_volume 12 _Journal_issue 7 _Page_first 1483 _Page_last 1495 _Year 2003 save_ ################################## # Molecular system description # ################################## save_system_L30e _Saveframe_category molecular_system _Mol_system_name "ribosomal protein L30e" _Abbreviation_common L30e _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label L30e $L30e stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state "not present" loop_ _Biological_function "component of 50S ribosome subunit" stop_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details pdb 1GO0 ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_L30e _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Ribosomal protein L30e" _Name_variant . _Abbreviation_common L30e _Mol_thiol_state "not present" ############################## # Polymer residue sequence # ############################## _Residue_count 100 _Mol_residue_sequence ; VDFAFELRKAQDTGKIVMGA RKSIQYAKMGGAKLIIVARN ARPDIKEDIEYYARLSGIPV YEFEGTSVELGTLLGRPHTV SALAVVDPGESRILALGGKE ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 ASP 3 PHE 4 ALA 5 PHE 6 GLU 7 LEU 8 ARG 9 LYS 10 ALA 11 GLN 12 ASP 13 THR 14 GLY 15 LYS 16 ILE 17 VAL 18 MET 19 GLY 20 ALA 21 ARG 22 LYS 23 SER 24 ILE 25 GLN 26 TYR 27 ALA 28 LYS 29 MET 30 GLY 31 GLY 32 ALA 33 LYS 34 LEU 35 ILE 36 ILE 37 VAL 38 ALA 39 ARG 40 ASN 41 ALA 42 ARG 43 PRO 44 ASP 45 ILE 46 LYS 47 GLU 48 ASP 49 ILE 50 GLU 51 TYR 52 TYR 53 ALA 54 ARG 55 LEU 56 SER 57 GLY 58 ILE 59 PRO 60 VAL 61 TYR 62 GLU 63 PHE 64 GLU 65 GLY 66 THR 67 SER 68 VAL 69 GLU 70 LEU 71 GLY 72 THR 73 LEU 74 LEU 75 GLY 76 ARG 77 PRO 78 HIS 79 THR 80 VAL 81 SER 82 ALA 83 LEU 84 ALA 85 VAL 86 VAL 87 ASP 88 PRO 89 GLY 90 GLU 91 SER 92 ARG 93 ILE 94 LEU 95 ALA 96 LEU 97 GLY 98 GLY 99 LYS 100 GLU 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 1GO0 "A Chain A, Nmr Structure Of Ribosomal ProteinL30e From Thermococcus Celer" 98.04 102 100 100 9e-50 PDB 1GO1 "A Chain A, Nmr Structure Of Ribosomal ProteinL30e From Thermococcus Celer" 98.04 102 100 100 9e-50 PDB 1H7M "A Chain A, Ribosomal Protein L30e FromThermococcus Celer" 98.04 102 100 100 9e-50 EMBL CAA42847.1 "ribosomal protein L30 [Thermococcus celer]" 99.01 101 100 100 9e-50 EMBL CAA47725.1 "ribosomal protein 30 [Thermococcus celer]" 99.01 101 100 100 9e-50 PIR S18711 "ribosomal protein L30.eR - Thermococcus celer" 99.01 101 100 100 9e-50 SWISS-PROT P29160 "RL3E_THECE 50S ribosomal protein L30e" 99.01 101 100 100 9e-50 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $L30e "T celer" 2264 Archaea . Thermococcus celer 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 $L30e 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $L30e 1 mM . D20 100 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $L30e 1 mM "[U-100% 15N]" stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $L30e 1 mM "[U-100% 15N; U-100% 13C]" stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $L30e 1 mM "[U-100% 15N; U-100% 13C]" D20 100 % . stop_ save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 2D TOCSY 2D NOESY 1H-15N HSQC NOESY-HSQC TOCSY-HSQC HNCACB CBCA(CO)NH HNCA 1H-13C HCCH-TOCSY ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.6 0.2 n/a temperature 310 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 water C 13 protons ppm 4.631 internal indirect cylindrical internal parallel_to_Bo .25145002 water N 15 protons ppm 4.631 internal indirect cylindrical internal parallel_to_Bo .10132914 water H 1 protons ppm 4.631 internal direct cylindrical internal parallel_to_Bo 1.00 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 L30e loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 VAL HA H 4.20 0.02 1 2 1 VAL CB C 33.29 0.1 1 3 1 VAL HB H 2.01 0.02 1 4 1 VAL CG1 C 21.38 0.1 1 5 1 VAL HG1 H 0.75 0.02 1 6 1 VAL CG2 C 20.14 0.1 1 7 1 VAL HG2 H 0.75 0.02 1 8 1 VAL N N 119.45 0.1 1 9 1 VAL H H 8.11 0.02 1 10 1 VAL CA C 61.40 0.1 1 11 2 ASP N N 126.05 0.1 1 12 2 ASP H H 9.04 0.02 1 13 2 ASP CA C 53.33 0.1 1 14 2 ASP HA H 4.74 0.02 1 15 2 ASP CB C 41.34 0.1 1 16 2 ASP HB3 H 2.52 0.02 2 17 2 ASP HB2 H 3.00 0.02 2 18 3 PHE N N 126.49 0.1 1 19 3 PHE H H 8.59 0.02 1 20 3 PHE CA C 62.90 0.1 1 21 3 PHE HA H 3.68 0.02 1 22 3 PHE CB C 39.67 0.1 1 23 3 PHE HB3 H 3.15 0.02 2 24 3 PHE HB2 H 3.32 0.02 2 25 3 PHE HD1 H 7.07 0.02 1 26 3 PHE HD2 H 7.07 0.02 1 27 3 PHE HE1 H 6.72 0.02 1 28 3 PHE HE2 H 6.72 0.02 1 29 3 PHE HZ H 7.28 0.02 1 30 4 ALA N N 119.15 0.1 1 31 4 ALA H H 8.40 0.02 1 32 4 ALA CA C 55.53 0.1 1 33 4 ALA HA H 3.63 0.02 1 34 4 ALA CB C 18.81 0.1 1 35 4 ALA HB H 1.53 0.02 1 36 5 PHE N N 117.93 0.1 1 37 5 PHE H H 7.91 0.02 1 38 5 PHE CA C 61.16 0.1 1 39 5 PHE HA H 4.02 0.02 1 40 5 PHE CB C 39.58 0.1 1 41 5 PHE HB3 H 3.00 0.02 2 42 5 PHE HB2 H 3.19 0.02 2 43 5 PHE HD1 H 7.23 0.02 1 44 5 PHE HD2 H 7.23 0.02 1 45 5 PHE HE1 H 7.38 0.02 4 46 5 PHE HE2 H 7.38 0.02 4 47 5 PHE HZ H 7.38 0.02 4 48 6 GLU N N 116.08 0.1 1 49 6 GLU H H 8.39 0.02 1 50 6 GLU CA C 57.29 0.1 1 51 6 GLU HA H 4.21 0.02 1 52 6 GLU CB C 28.27 0.1 1 53 6 GLU HB3 H 1.51 0.02 2 54 6 GLU HB2 H 1.70 0.02 2 55 6 GLU CG C 35.66 0.1 1 56 6 GLU HG3 H 2.86 0.02 1 57 6 GLU HG2 H 2.86 0.02 1 58 7 LEU N N 121.89 0.1 1 59 7 LEU H H 8.64 0.02 1 60 7 LEU CA C 57.73 0.1 1 61 7 LEU HA H 3.61 0.02 1 62 7 LEU CB C 40.48 0.1 1 63 7 LEU HB3 H 0.54 0.02 2 64 7 LEU HB2 H 1.29 0.02 2 65 7 LEU CG C 26.44 0.1 1 66 7 LEU HG H 1.16 0.02 1 67 7 LEU CD1 C 22.81 0.1 1 68 7 LEU HD1 H 0.42 0.02 1 69 7 LEU CD2 C 26.49 0.1 1 70 7 LEU HD2 H 0.44 0.02 1 71 8 ARG N N 118.01 0.1 1 72 8 ARG H H 7.47 0.02 1 73 8 ARG CA C 58.96 0.1 1 74 8 ARG HA H 3.85 0.02 1 75 8 ARG CB C 29.09 0.1 1 76 8 ARG HB3 H 1.74 0.02 1 77 8 ARG HB2 H 1.74 0.02 1 78 8 ARG CG C 27.83 0.1 1 79 8 ARG HG3 H 1.63 0.02 2 80 8 ARG HG2 H 1.55 0.02 2 81 8 ARG CD C 43.31 0.1 1 82 8 ARG HD3 H 3.18 0.02 1 83 8 ARG HD2 H 3.18 0.02 1 84 9 LYS N N 118.39 0.1 1 85 9 LYS H H 7.63 0.02 1 86 9 LYS CA C 58.52 0.1 1 87 9 LYS HA H 4.01 0.02 1 88 9 LYS CB C 31.05 0.1 1 89 9 LYS HB3 H 1.52 0.02 1 90 9 LYS HB2 H 1.52 0.02 1 91 9 LYS HG3 H 1.15 0.02 1 92 9 LYS HG2 H 1.15 0.02 1 93 9 LYS HD3 H 1.21 0.02 1 94 9 LYS HD2 H 1.21 0.02 1 95 9 LYS CE C 42.06 0.1 1 96 9 LYS HE3 H 3.04 0.02 1 97 9 LYS HE2 H 3.04 0.02 1 98 10 ALA N N 127.00 0.1 1 99 10 ALA H H 8.56 0.02 1 100 10 ALA CA C 55.17 0.1 1 101 10 ALA HA H 3.90 0.02 1 102 10 ALA CB C 17.14 0.1 1 103 10 ALA HB H 1.33 0.02 1 104 11 GLN N N 117.42 0.1 1 105 11 GLN H H 8.13 0.02 1 106 11 GLN CA C 59.02 0.1 1 107 11 GLN HA H 3.72 0.02 1 108 11 GLN CB C 28.81 0.1 1 109 11 GLN HB3 H 1.75 0.02 2 110 11 GLN HB2 H 2.22 0.02 2 111 11 GLN CG C 34.09 0.1 1 112 11 GLN HG3 H 2.28 0.02 2 113 11 GLN HG2 H 2.14 0.02 2 114 12 ASP N N 115.56 0.1 1 115 12 ASP H H 8.10 0.02 1 116 12 ASP CA C 56.70 0.1 1 117 12 ASP HA H 4.48 0.02 1 118 12 ASP CB C 41.56 0.1 1 119 12 ASP HB3 H 2.64 0.02 1 120 12 ASP HB2 H 2.64 0.02 1 121 13 THR N N 105.39 0.1 1 122 13 THR H H 7.86 0.02 1 123 13 THR CA C 61.99 0.1 1 124 13 THR HA H 4.70 0.02 1 125 13 THR CB C 71.92 0.1 1 126 13 THR HB H 4.42 0.02 1 127 13 THR HG2 H 1.17 0.02 1 128 14 GLY N N 115.03 0.1 1 129 14 GLY H H 7.86 0.02 1 130 14 GLY CA C 43.93 0.1 1 131 14 GLY HA3 H 4.22 0.02 2 132 14 GLY HA2 H 3.51 0.02 2 133 15 LYS N N 123.04 0.1 1 134 15 LYS H H 9.29 0.02 1 135 15 LYS CA C 56.18 0.1 1 136 15 LYS HA H 4.77 0.02 1 137 15 LYS CB C 35.21 0.1 1 138 15 LYS HB3 H 1.59 0.02 2 139 15 LYS HB2 H 1.75 0.02 2 140 15 LYS CG C 24.72 0.1 1 141 15 LYS HG3 H 1.09 0.02 2 142 15 LYS HG2 H 1.34 0.02 2 143 15 LYS CD C 28.63 0.1 1 144 15 LYS CE C 41.91 0.1 1 145 15 LYS HE3 H 2.89 0.02 1 146 15 LYS HE2 H 2.89 0.02 1 147 16 ILE N N 124.79 0.1 1 148 16 ILE H H 8.80 0.02 1 149 16 ILE CA C 58.63 0.1 1 150 16 ILE HA H 4.98 0.02 1 151 16 ILE CB C 40.53 0.1 1 152 16 ILE HB H 1.73 0.02 1 153 16 ILE CG1 C 26.75 0.1 1 154 16 ILE HG13 H 1.00 0.02 2 155 16 ILE HG12 H 1.30 0.02 2 156 16 ILE CG2 C 18.29 0.1 1 157 16 ILE HG2 H 0.68 0.02 1 158 16 ILE CD1 C 14.51 0.1 1 159 16 ILE HD1 H 0.65 0.02 1 160 17 VAL N N 121.97 0.1 1 161 17 VAL H H 8.74 0.02 1 162 17 VAL CA C 60.75 0.1 1 163 17 VAL HA H 4.44 0.02 1 164 17 VAL CB C 34.13 0.1 1 165 17 VAL HB H 1.68 0.02 1 166 17 VAL CG1 C 21.71 0.1 1 167 17 VAL HG1 H 0.79 0.02 1 168 17 VAL CG2 C 20.15 0.1 1 169 17 VAL HG2 H 0.59 0.02 1 170 18 MET N N 123.66 0.1 1 171 18 MET H H 8.90 0.02 1 172 18 MET CA C 56.17 0.1 1 173 18 MET HA H 4.44 0.02 1 174 18 MET CB C 35.79 0.1 1 175 18 MET HB3 H 1.97 0.02 2 176 18 MET HB2 H 2.17 0.02 2 177 18 MET CG C 33.16 0.1 1 178 18 MET HG3 H 2.40 0.02 2 179 18 MET HG2 H 2.45 0.02 2 180 19 GLY N N 109.75 0.1 1 181 19 GLY H H 8.38 0.02 1 182 19 GLY CA C 44.91 0.1 1 183 19 GLY HA3 H 4.88 0.02 2 184 19 GLY HA2 H 4.19 0.02 2 185 20 ALA N N 128.55 0.1 1 186 20 ALA H H 9.59 0.02 1 187 20 ALA CA C 56.48 0.1 1 188 20 ALA HA H 3.81 0.02 1 189 20 ALA CB C 19.10 0.1 1 190 20 ALA HB H 1.52 0.02 1 191 21 ARG N N 117.34 0.1 1 192 21 ARG H H 8.78 0.02 1 193 21 ARG CA C 60.20 0.1 1 194 21 ARG HA H 3.89 0.02 1 195 21 ARG CB C 29.10 0.1 1 196 21 ARG HB3 H 1.92 0.02 2 197 21 ARG HB2 H 1.80 0.02 2 198 21 ARG CG C 27.22 0.1 1 199 21 ARG HG3 H 1.75 0.02 2 200 21 ARG HG2 H 1.60 0.02 2 201 21 ARG CD C 43.00 0.1 1 202 22 LYS N N 118.09 0.1 1 203 22 LYS H H 8.47 0.02 1 204 22 LYS CA C 58.90 0.1 1 205 22 LYS HA H 4.04 0.02 1 206 22 LYS CB C 32.39 0.1 1 207 22 LYS HB3 H 1.58 0.02 1 208 22 LYS HB2 H 1.58 0.02 1 209 22 LYS CG C 27.59 0.1 1 210 22 LYS HG3 H 1.55 0.02 2 211 22 LYS HG2 H 1.70 0.02 2 212 22 LYS CD C 29.56 0.1 1 213 22 LYS HD3 H 1.91 0.02 1 214 22 LYS HD2 H 1.91 0.02 1 215 22 LYS CE C 43.31 0.1 1 216 22 LYS HE3 H 3.18 0.02 1 217 22 LYS HE2 H 3.18 0.02 1 218 23 SER N N 116.23 0.1 1 219 23 SER H H 8.00 0.02 1 220 23 SER CA C 64.99 0.1 1 221 23 SER HA H 3.95 0.02 1 222 23 SER CB C 62.64 0.1 1 223 23 SER HB3 H 3.34 0.02 1 224 23 SER HB2 H 3.34 0.02 1 225 24 ILE N N 121.50 0.1 1 226 24 ILE H H 8.33 0.02 1 227 24 ILE CA C 66.09 0.1 1 228 24 ILE HA H 3.45 0.02 1 229 24 ILE CB C 37.79 0.1 1 230 24 ILE HB H 1.83 0.02 4 231 24 ILE CG1 C 31.75 0.1 1 232 24 ILE HG13 H 1.83 0.02 4 233 24 ILE HG12 H 0.85 0.02 2 234 24 ILE CG2 C 17.56 0.1 1 235 24 ILE HG2 H 0.79 0.02 1 236 24 ILE CD1 C 14.47 0.1 1 237 24 ILE HD1 H 0.99 0.02 1 238 25 GLN N N 118.95 0.1 1 239 25 GLN H H 7.51 0.02 1 240 25 GLN CA C 59.36 0.1 1 241 25 GLN HA H 3.78 0.02 1 242 25 GLN CB C 27.85 0.1 1 243 25 GLN HB3 H 2.07 0.02 1 244 25 GLN HB2 H 2.07 0.02 1 245 25 GLN CG C 33.16 0.1 1 246 25 GLN HG3 H 2.29 0.02 2 247 25 GLN HG2 H 2.14 0.02 2 248 26 TYR N N 116.97 0.1 1 249 26 TYR H H 8.20 0.02 1 250 26 TYR CA C 62.50 0.1 1 251 26 TYR HA H 4.00 0.02 1 252 26 TYR CB C 37.95 0.1 1 253 26 TYR HB3 H 2.42 0.02 2 254 26 TYR HB2 H 2.77 0.02 2 255 26 TYR HD1 H 7.13 0.02 1 256 26 TYR HD2 H 7.13 0.02 1 257 26 TYR HE1 H 6.71 0.02 1 258 26 TYR HE2 H 6.71 0.02 1 259 27 ALA N N 121.81 0.1 1 260 27 ALA H H 8.25 0.02 1 261 27 ALA CA C 55.08 0.1 1 262 27 ALA HA H 3.89 0.02 1 263 27 ALA CB C 17.97 0.1 1 264 27 ALA HB H 1.41 0.02 1 265 28 LYS N N 116.65 0.1 1 266 28 LYS H H 8.29 0.02 1 267 28 LYS CA C 59.61 0.1 1 268 28 LYS HA H 3.83 0.02 1 269 28 LYS CB C 33.25 0.1 1 270 28 LYS HB3 H 1.30 0.02 2 271 28 LYS HB2 H 1.51 0.02 2 272 28 LYS CG C 25.19 0.1 1 273 28 LYS HG3 H 0.60 0.02 2 274 28 LYS HG2 H 0.99 0.02 2 275 28 LYS CD C 29.56 0.1 1 276 28 LYS HD3 H 1.19 0.02 2 277 28 LYS HD2 H 1.12 0.02 2 278 28 LYS CE C 41.75 0.1 1 279 28 LYS HE3 H 2.37 0.02 1 280 28 LYS HE2 H 2.37 0.02 1 281 29 MET N N 112.99 0.1 1 282 29 MET H H 7.83 0.02 1 283 29 MET CA C 55.36 0.1 1 284 29 MET HA H 4.42 0.02 1 285 29 MET CB C 32.87 0.1 1 286 29 MET HB3 H 2.00 0.02 1 287 29 MET HB2 H 2.00 0.02 1 288 29 MET CG C 31.70 0.1 1 289 29 MET HG3 H 2.50 0.02 1 290 29 MET HG2 H 2.50 0.02 1 291 30 GLY N N 108.78 0.1 1 292 30 GLY H H 8.00 0.02 1 293 30 GLY CA C 45.53 0.1 1 294 30 GLY HA3 H 4.34 0.02 2 295 30 GLY HA2 H 3.79 0.02 2 296 31 GLY N N 103.58 0.1 1 297 31 GLY H H 8.35 0.02 1 298 31 GLY CA C 45.52 0.1 1 299 31 GLY HA3 H 4.04 0.02 1 300 31 GLY HA2 H 4.04 0.02 1 301 32 ALA N N 116.80 0.1 1 302 32 ALA H H 6.90 0.02 1 303 32 ALA CA C 50.02 0.1 1 304 32 ALA HA H 4.62 0.02 1 305 32 ALA CB C 21.44 0.1 1 306 32 ALA HB H 0.98 0.02 1 307 33 LYS N N 115.80 0.1 1 308 33 LYS H H 8.49 0.02 1 309 33 LYS CA C 55.64 0.1 1 310 33 LYS HA H 4.41 0.02 1 311 33 LYS CB C 34.61 0.1 1 312 33 LYS HB3 H 1.26 0.02 2 313 33 LYS HB2 H 1.92 0.02 2 314 33 LYS CG C 24.41 0.1 1 315 33 LYS HG3 H 1.47 0.02 1 316 33 LYS HG2 H 1.47 0.02 1 317 33 LYS CD C 32.84 0.1 1 318 33 LYS HD3 H 1.71 0.02 2 319 33 LYS HD2 H 1.85 0.02 2 320 33 LYS CE C 42.29 0.1 1 321 33 LYS HE3 H 2.98 0.02 1 322 33 LYS HE2 H 2.98 0.02 1 323 34 LEU N N 116.28 0.1 1 324 34 LEU H H 7.01 0.02 1 325 34 LEU CA C 55.18 0.1 1 326 34 LEU HA H 4.51 0.02 1 327 34 LEU CB C 46.02 0.1 1 328 34 LEU HB3 H 1.03 0.02 2 329 34 LEU HB2 H 1.69 0.02 2 330 34 LEU CG C 27.93 0.1 1 331 34 LEU HG H 1.29 0.02 1 332 34 LEU CD1 C 23.36 0.1 1 333 34 LEU HD1 H 0.81 0.02 1 334 34 LEU CD2 C 28.35 0.1 1 335 34 LEU HD2 H 0.62 0.02 1 336 35 ILE N N 127.59 0.1 1 337 35 ILE H H 8.61 0.02 1 338 35 ILE CA C 59.65 0.1 1 339 35 ILE HA H 4.91 0.02 1 340 35 ILE CB C 39.71 0.1 1 341 35 ILE HB H 1.63 0.02 1 342 35 ILE CG1 C 28.27 0.1 1 343 35 ILE HG13 H 1.07 0.02 2 344 35 ILE HG12 H 1.36 0.02 2 345 35 ILE CG2 C 17.84 0.1 1 346 35 ILE HG2 H 0.90 0.02 1 347 35 ILE CD1 C 13.33 0.1 1 348 35 ILE HD1 H 0.72 0.02 1 349 36 ILE N N 127.09 0.1 1 350 36 ILE H H 9.02 0.02 1 351 36 ILE CA C 59.53 0.1 1 352 36 ILE HA H 5.49 0.02 1 353 36 ILE CB C 40.75 0.1 1 354 36 ILE HB H 1.54 0.02 1 355 36 ILE CG1 C 28.62 0.1 1 356 36 ILE HG13 H 1.23 0.02 1 357 36 ILE HG12 H 1.23 0.02 1 358 36 ILE CG2 C 18.14 0.1 1 359 36 ILE HG2 H 1.01 0.02 1 360 36 ILE CD1 C 14.80 0.1 1 361 36 ILE HD1 H 0.79 0.02 1 362 37 VAL N N 122.00 0.1 1 363 37 VAL H H 8.57 0.02 1 364 37 VAL CA C 58.77 0.1 1 365 37 VAL HA H 4.95 0.02 1 366 37 VAL CB C 35.47 0.1 1 367 37 VAL HB H 1.87 0.02 1 368 37 VAL CG1 C 21.52 0.1 1 369 37 VAL HG1 H 0.92 0.02 1 370 37 VAL CG2 C 21.48 0.1 1 371 37 VAL HG2 H 0.93 0.02 1 372 38 ALA N N 126.87 0.1 1 373 38 ALA H H 8.60 0.02 1 374 38 ALA CA C 52.59 0.1 1 375 38 ALA HA H 4.59 0.02 1 376 38 ALA CB C 18.92 0.1 1 377 38 ALA HB H 1.58 0.02 1 378 39 ARG N N 121.42 0.1 1 379 39 ARG H H 8.21 0.02 1 380 39 ARG CA C 59.27 0.1 1 381 39 ARG HA H 3.98 0.02 1 382 39 ARG CB C 29.72 0.1 1 383 39 ARG HB3 H 1.53 0.02 2 384 39 ARG HB2 H 1.99 0.02 2 385 39 ARG CG C 26.28 0.1 1 386 39 ARG HG3 H 1.53 0.02 1 387 39 ARG HG2 H 1.53 0.02 1 388 39 ARG CD C 43.47 0.1 1 389 39 ARG HD3 H 3.04 0.02 1 390 39 ARG HD2 H 3.04 0.02 1 391 40 ASN N N 112.01 0.1 1 392 40 ASN H H 7.70 0.02 1 393 40 ASN CA C 51.59 0.1 1 394 40 ASN HA H 4.92 0.02 1 395 40 ASN CB C 37.12 0.1 1 396 40 ASN HB3 H 2.55 0.02 2 397 40 ASN HB2 H 3.19 0.02 2 398 41 ALA N N 122.19 0.1 1 399 41 ALA H H 7.28 0.02 1 400 41 ALA CA C 52.63 0.1 1 401 41 ALA HA H 4.21 0.02 1 402 41 ALA CB C 18.61 0.1 1 403 41 ALA HB H 1.40 0.02 1 404 42 ARG N N 122.40 0.1 1 405 42 ARG H H 8.42 0.02 1 406 42 ARG CA C 55.52 0.1 1 407 42 ARG HA H 4.35 0.02 1 408 42 ARG CB C 31.16 0.1 1 409 42 ARG HB3 H 1.76 0.02 2 410 42 ARG HB2 H 2.05 0.02 2 411 42 ARG CG C 27.37 0.1 1 412 42 ARG HG3 H 1.98 0.02 2 413 42 ARG HG2 H 1.82 0.02 2 414 42 ARG CD C 43.78 0.1 1 415 42 ARG HD3 H 3.32 0.02 1 416 42 ARG HD2 H 3.32 0.02 1 417 43 PRO CA C 66.41 0.1 1 418 43 PRO HA H 4.09 0.02 1 419 43 PRO CB C 32.01 0.1 1 420 43 PRO HB3 H 2.03 0.02 2 421 43 PRO HB2 H 2.41 0.02 2 422 43 PRO HG3 H 2.18 0.02 1 423 43 PRO HG2 H 2.18 0.02 1 424 43 PRO HD3 H 3.18 0.02 1 425 43 PRO HD2 H 3.18 0.02 1 426 44 ASP N N 113.44 0.1 1 427 44 ASP H H 8.64 0.02 1 428 44 ASP CA C 56.27 0.1 1 429 44 ASP HA H 4.31 0.02 1 430 44 ASP CB C 39.05 0.1 1 431 44 ASP HB3 H 2.65 0.02 2 432 44 ASP HB2 H 2.59 0.02 2 433 45 ILE N N 121.23 0.1 1 434 45 ILE H H 7.15 0.02 1 435 45 ILE CA C 63.72 0.1 1 436 45 ILE HA H 3.87 0.02 1 437 45 ILE CB C 37.41 0.1 1 438 45 ILE HB H 2.09 0.02 1 439 45 ILE CG1 C 28.32 0.1 1 440 45 ILE HG13 H 1.14 0.02 2 441 45 ILE HG12 H 1.58 0.02 2 442 45 ILE CG2 C 17.41 0.1 1 443 45 ILE HG2 H 0.81 0.02 1 444 45 ILE CD1 C 12.80 0.1 1 445 45 ILE HD1 H 0.86 0.02 1 446 46 LYS N N 118.14 0.1 1 447 46 LYS H H 7.76 0.02 1 448 46 LYS CA C 61.08 0.1 1 449 46 LYS HA H 3.65 0.02 1 450 46 LYS CB C 32.47 0.1 1 451 46 LYS HB3 H 1.75 0.02 2 452 46 LYS HB2 H 1.85 0.02 2 453 46 LYS CG C 25.97 0.1 1 454 46 LYS HG3 H 1.20 0.02 2 455 46 LYS HG2 H 1.39 0.02 2 456 46 LYS CD C 29.87 0.1 1 457 46 LYS HD3 H 1.65 0.02 1 458 46 LYS HD2 H 1.65 0.02 1 459 46 LYS CE C 41.75 0.1 1 460 46 LYS HE3 H 2.98 0.02 2 461 46 LYS HE2 H 2.89 0.02 2 462 47 GLU N N 116.69 0.1 1 463 47 GLU H H 8.19 0.02 1 464 47 GLU CA C 59.37 0.1 1 465 47 GLU HA H 3.99 0.02 1 466 47 GLU CB C 29.25 0.1 1 467 47 GLU HB3 H 2.02 0.02 2 468 47 GLU HB2 H 2.34 0.02 2 469 47 GLU CG C 35.97 0.1 1 470 47 GLU HG3 H 2.37 0.02 2 471 47 GLU HG2 H 2.28 0.02 2 472 48 ASP N N 120.93 0.1 1 473 48 ASP H H 7.88 0.02 1 474 48 ASP CA C 57.72 0.1 1 475 48 ASP HA H 4.54 0.02 1 476 48 ASP CB C 40.22 0.1 1 477 48 ASP HB3 H 2.59 0.02 2 478 48 ASP HB2 H 2.91 0.02 2 479 49 ILE N N 118.47 0.1 1 480 49 ILE H H 8.37 0.02 1 481 49 ILE CA C 66.74 0.1 1 482 49 ILE HA H 3.45 0.02 1 483 49 ILE CB C 37.47 0.1 1 484 49 ILE HB H 1.91 0.02 4 485 49 ILE CG1 C 29.87 0.1 1 486 49 ILE HG13 H 1.91 0.02 4 487 49 ILE HG12 H 1.91 0.02 4 488 49 ILE CG2 C 18.29 0.1 1 489 49 ILE HG2 H 0.71 0.02 1 490 49 ILE CD1 C 14.58 0.1 1 491 49 ILE HD1 H 0.65 0.02 1 492 50 GLU N N 116.55 0.1 1 493 50 GLU H H 8.27 0.02 1 494 50 GLU CA C 60.03 0.1 1 495 50 GLU HA H 3.87 0.02 1 496 50 GLU CB C 28.87 0.1 1 497 50 GLU HB3 H 2.10 0.02 1 498 50 GLU HB2 H 2.10 0.02 1 499 50 GLU CG C 35.97 0.1 1 500 50 GLU HG3 H 2.49 0.02 2 501 50 GLU HG2 H 2.21 0.02 2 502 51 TYR N N 119.23 0.1 1 503 51 TYR H H 8.21 0.02 1 504 51 TYR CA C 61.32 0.1 1 505 51 TYR HA H 4.03 0.02 1 506 51 TYR CB C 38.42 0.1 1 507 51 TYR HB3 H 2.79 0.02 2 508 51 TYR HB2 H 3.13 0.02 2 509 51 TYR HD1 H 6.20 0.02 1 510 51 TYR HD2 H 6.20 0.02 1 511 51 TYR HE1 H 6.55 0.02 1 512 51 TYR HE2 H 6.55 0.02 1 513 52 TYR N N 115.73 0.1 1 514 52 TYR H H 8.23 0.02 1 515 52 TYR CA C 62.54 0.1 1 516 52 TYR HA H 4.01 0.02 1 517 52 TYR CB C 37.46 0.1 1 518 52 TYR HB3 H 2.68 0.02 2 519 52 TYR HB2 H 2.78 0.02 2 520 52 TYR HD1 H 7.40 0.02 1 521 52 TYR HD2 H 7.40 0.02 1 522 52 TYR HE1 H 6.95 0.02 1 523 52 TYR HE2 H 6.95 0.02 1 524 53 ALA N N 121.97 0.1 1 525 53 ALA H H 9.02 0.02 1 526 53 ALA CA C 55.80 0.1 1 527 53 ALA HA H 4.00 0.02 1 528 53 ALA CB C 17.97 0.1 1 529 53 ALA HB H 1.51 0.02 1 530 54 ARG N N 116.96 0.1 1 531 54 ARG H H 7.61 0.02 1 532 54 ARG CA C 59.15 0.1 1 533 54 ARG HA H 4.04 0.02 1 534 54 ARG CB C 29.38 0.1 1 535 54 ARG HB3 H 1.90 0.02 1 536 54 ARG HB2 H 1.90 0.02 1 537 54 ARG HG3 H 1.58 0.02 2 538 54 ARG HG2 H 1.69 0.02 2 539 54 ARG HD3 H 3.20 0.02 1 540 54 ARG HD2 H 3.20 0.02 1 541 55 LEU N N 119.19 0.1 1 542 55 LEU H H 7.27 0.02 1 543 55 LEU CA C 57.54 0.1 1 544 55 LEU HA H 4.01 0.02 1 545 55 LEU CB C 41.62 0.1 1 546 55 LEU HB3 H 1.51 0.02 2 547 55 LEU HB2 H 1.80 0.02 2 548 55 LEU HG H 1.51 0.02 2 549 55 LEU CD1 C 25.05 0.1 1 550 55 LEU HD1 H 0.59 0.02 1 551 55 LEU CD2 C 22.87 0.1 1 552 55 LEU HD2 H 0.70 0.02 1 553 56 SER N N 112.28 0.1 1 554 56 SER H H 7.90 0.02 1 555 56 SER CA C 58.18 0.1 1 556 56 SER HA H 4.48 0.02 1 557 56 SER CB C 64.48 0.1 1 558 56 SER HB3 H 3.95 0.02 1 559 56 SER HB2 H 3.95 0.02 1 560 57 GLY N N 111.79 0.1 1 561 57 GLY H H 7.91 0.02 1 562 57 GLY CA C 46.54 0.1 1 563 57 GLY HA3 H 4.00 0.02 2 564 57 GLY HA2 H 3.83 0.02 2 565 58 ILE N N 122.76 0.1 1 566 58 ILE H H 8.21 0.02 1 567 58 ILE CA C 58.31 0.1 1 568 58 ILE HA H 4.37 0.02 1 569 58 ILE CB C 40.83 0.1 1 570 58 ILE HB H 1.47 0.02 1 571 58 ILE CG1 C 26.79 0.1 1 572 58 ILE HG13 H 1.08 0.02 1 573 58 ILE HG12 H 1.08 0.02 1 574 58 ILE CG2 C 16.38 0.1 1 575 58 ILE HG2 H 0.71 0.02 1 576 58 ILE HD1 H 0.86 0.02 1 577 59 PRO CA C 62.94 0.1 1 578 59 PRO HA H 4.40 0.02 1 579 59 PRO CB C 32.17 0.1 1 580 59 PRO HB3 H 1.82 0.02 2 581 59 PRO HB2 H 2.32 0.02 2 582 59 PRO HG3 H 1.68 0.02 2 583 59 PRO HG2 H 2.03 0.02 2 584 59 PRO HD3 H 3.88 0.02 1 585 59 PRO HD2 H 3.88 0.02 1 586 60 VAL N N 119.85 0.1 1 587 60 VAL H H 8.00 0.02 1 588 60 VAL CA C 60.04 0.1 1 589 60 VAL HA H 4.94 0.02 1 590 60 VAL CB C 34.12 0.1 1 591 60 VAL HB H 1.84 0.02 1 592 60 VAL CG1 C 21.61 0.1 1 593 60 VAL HG1 H 0.68 0.02 1 594 60 VAL CG2 C 22.67 0.1 1 595 60 VAL HG2 H 0.73 0.02 1 596 61 TYR N N 128.96 0.1 1 597 61 TYR H H 9.25 0.02 1 598 61 TYR CA C 56.43 0.1 1 599 61 TYR HA H 4.75 0.02 1 600 61 TYR CB C 41.62 0.1 1 601 61 TYR HB3 H 2.75 0.02 1 602 61 TYR HB2 H 2.75 0.02 1 603 61 TYR HD1 H 7.03 0.02 1 604 61 TYR HD2 H 7.03 0.02 1 605 61 TYR HE1 H 6.62 0.02 1 606 61 TYR HE2 H 6.62 0.02 1 607 62 GLU N N 128.93 0.1 1 608 62 GLU H H 7.97 0.02 1 609 62 GLU CA C 54.44 0.1 1 610 62 GLU HA H 4.63 0.02 1 611 62 GLU CB C 29.89 0.1 1 612 62 GLU HB3 H 1.56 0.02 2 613 62 GLU HB2 H 1.75 0.02 2 614 62 GLU CG C 36.75 0.1 1 615 62 GLU HG3 H 1.90 0.02 2 616 62 GLU HG2 H 1.75 0.02 2 617 63 PHE N N 127.62 0.1 1 618 63 PHE H H 8.48 0.02 1 619 63 PHE CA C 55.94 0.1 1 620 63 PHE HA H 4.17 0.02 1 621 63 PHE CB C 39.98 0.1 1 622 63 PHE HB2 H 2.56 0.02 1 623 63 PHE HD1 H 6.75 0.02 1 624 63 PHE HD2 H 6.75 0.02 1 625 63 PHE HE1 H 7.28 0.02 1 626 63 PHE HE2 H 7.28 0.02 1 627 63 PHE HZ H 7.32 0.02 1 628 64 GLU N N 127.29 0.1 1 629 64 GLU H H 8.38 0.02 1 630 64 GLU CA C 56.61 0.1 1 631 64 GLU HA H 3.81 0.02 1 632 64 GLU CB C 28.04 0.1 1 633 64 GLU HB3 H 1.68 0.02 2 634 64 GLU HB2 H 1.84 0.02 2 635 64 GLU CG C 35.50 0.1 1 636 64 GLU HG3 H 1.97 0.02 2 637 64 GLU HG2 H 2.11 0.02 2 638 65 GLY N N 106.53 0.1 1 639 65 GLY H H 5.59 0.02 1 640 65 GLY CA C 44.66 0.1 1 641 65 GLY HA3 H 4.09 0.02 2 642 65 GLY HA2 H 3.23 0.02 2 643 66 THR N N 106.33 0.1 1 644 66 THR H H 8.38 0.02 1 645 66 THR CA C 60.67 0.1 1 646 66 THR HA H 4.50 0.02 1 647 66 THR CB C 72.64 0.1 1 648 66 THR HB H 4.86 0.02 1 649 66 THR HG2 H 1.23 0.02 1 650 67 SER N N 116.59 0.1 1 651 67 SER H H 9.67 0.02 1 652 67 SER CA C 59.95 0.1 1 653 67 SER HA H 4.47 0.02 1 654 67 SER CB C 62.55 0.1 1 655 67 SER HB3 H 3.67 0.02 1 656 67 SER HB2 H 3.67 0.02 1 657 68 VAL N N 125.08 0.1 1 658 68 VAL H H 7.78 0.02 1 659 68 VAL CA C 65.88 0.1 1 660 68 VAL HA H 3.83 0.02 1 661 68 VAL CB C 32.01 0.1 1 662 68 VAL HB H 1.95 0.02 1 663 68 VAL CG1 C 20.68 0.1 1 664 68 VAL HG1 H 0.86 0.02 1 665 68 VAL CG2 C 22.93 0.1 1 666 68 VAL HG2 H 1.00 0.02 1 667 69 GLU N N 123.35 0.1 1 668 69 GLU H H 7.64 0.02 1 669 69 GLU CA C 59.65 0.1 1 670 69 GLU HA H 3.99 0.02 1 671 69 GLU CB C 29.39 0.1 1 672 69 GLU HB3 H 2.23 0.02 2 673 69 GLU HB2 H 2.56 0.02 2 674 69 GLU CG C 37.69 0.1 1 675 69 GLU HG3 H 2.35 0.02 1 676 69 GLU HG2 H 2.35 0.02 1 677 70 LEU N N 121.00 0.1 1 678 70 LEU H H 8.97 0.02 1 679 70 LEU CA C 57.66 0.1 1 680 70 LEU HA H 3.80 0.02 1 681 70 LEU CB C 40.35 0.1 1 682 70 LEU HB3 H 1.37 0.02 2 683 70 LEU HB2 H 2.28 0.02 2 684 70 LEU CG C 26.75 0.1 1 685 70 LEU HG H 1.29 0.02 1 686 70 LEU CD1 C 22.13 0.1 1 687 70 LEU HD1 H 0.30 0.02 1 688 70 LEU CD2 C 24.78 0.1 1 689 70 LEU HD2 H 0.54 0.02 1 690 71 GLY N N 103.46 0.1 1 691 71 GLY H H 7.73 0.02 1 692 71 GLY CA C 48.21 0.1 1 693 71 GLY HA3 H 4.12 0.02 2 694 71 GLY HA2 H 3.52 0.02 2 695 72 THR N N 117.84 0.1 1 696 72 THR H H 8.13 0.02 1 697 72 THR CA C 66.84 0.1 1 698 72 THR HA H 3.98 0.02 1 699 72 THR CB C 68.28 0.1 1 700 72 THR HB H 4.24 0.02 1 701 72 THR HG2 H 1.18 0.02 1 702 73 LEU N N 124.81 0.1 1 703 73 LEU H H 8.31 0.02 1 704 73 LEU CA C 58.25 0.1 1 705 73 LEU HA H 4.03 0.02 1 706 73 LEU CB C 42.02 0.1 1 707 73 LEU HB3 H 1.45 0.02 2 708 73 LEU HB2 H 1.92 0.02 2 709 73 LEU CG C 26.91 0.1 1 710 73 LEU HG H 1.92 0.02 1 711 73 LEU CD1 C 26.05 0.1 1 712 73 LEU HD1 H 0.87 0.02 1 713 73 LEU CD2 C 23.97 0.1 1 714 73 LEU HD2 H 0.87 0.02 1 715 74 LEU N N 116.23 0.1 1 716 74 LEU H H 7.19 0.02 1 717 74 LEU CA C 54.53 0.1 1 718 74 LEU HA H 4.21 0.02 1 719 74 LEU CB C 42.66 0.1 1 720 74 LEU HB3 H 1.72 0.02 1 721 74 LEU HB2 H 1.72 0.02 1 722 74 LEU CG C 26.75 0.1 1 723 74 LEU HG H 1.59 0.02 1 724 74 LEU CD1 C 26.91 0.1 1 725 74 LEU HD1 H 0.71 0.02 1 726 74 LEU CD2 C 22.38 0.1 1 727 74 LEU HD2 H 0.57 0.02 1 728 75 GLY N N 108.94 0.1 1 729 75 GLY H H 7.99 0.02 1 730 75 GLY CA C 46.02 0.1 1 731 75 GLY HA3 H 3.99 0.02 2 732 75 GLY HA2 H 3.83 0.02 2 733 76 ARG N N 117.54 0.1 1 734 76 ARG H H 8.18 0.02 1 735 76 ARG CA C 50.71 0.1 1 736 76 ARG HA H 4.61 0.02 1 737 76 ARG CB C 29.96 0.1 1 738 76 ARG HB3 H 1.45 0.02 1 739 76 ARG HB2 H 1.45 0.02 1 740 76 ARG CG C 30.03 0.1 1 741 76 ARG HG3 H 0.96 0.02 1 742 76 ARG HG2 H 0.96 0.02 1 743 76 ARG CD C 50.97 0.1 1 744 76 ARG HD3 H 3.09 0.02 1 745 76 ARG HD2 H 3.09 0.02 1 746 77 PRO CA C 62.40 0.1 1 747 77 PRO HA H 4.59 0.02 1 748 77 PRO CB C 29.97 0.1 1 749 77 PRO HB3 H 1.95 0.02 2 750 77 PRO HB2 H 2.19 0.02 2 751 77 PRO HG3 H 2.10 0.02 2 752 77 PRO HG2 H 1.85 0.02 2 753 77 PRO CD C 50.03 0.1 1 754 77 PRO HD3 H 3.47 0.02 2 755 77 PRO HD2 H 3.72 0.02 2 756 78 HIS N N 114.92 0.1 1 757 78 HIS H H 6.90 0.02 1 758 78 HIS CA C 53.25 0.1 1 759 78 HIS HA H 4.89 0.02 1 760 78 HIS CB C 31.29 0.1 1 761 78 HIS HB3 H 3.24 0.02 1 762 78 HIS HB2 H 3.24 0.02 1 763 78 HIS HD2 H 6.99 0.02 1 764 79 THR N N 109.52 0.1 1 765 79 THR H H 8.14 0.02 1 766 79 THR CA C 62.15 0.1 1 767 79 THR HA H 4.05 0.02 1 768 79 THR CB C 69.69 0.1 1 769 79 THR HB H 3.97 0.02 1 770 79 THR CG2 C 23.04 0.1 1 771 79 THR HG2 H 1.20 0.02 1 772 80 VAL N N 122.16 0.1 1 773 80 VAL H H 7.93 0.02 1 774 80 VAL CA C 62.20 0.1 1 775 80 VAL HA H 4.38 0.02 1 776 80 VAL CB C 35.23 0.1 1 777 80 VAL HB H 1.64 0.02 1 778 80 VAL CG1 C 21.67 0.1 1 779 80 VAL HG1 H 0.75 0.02 1 780 80 VAL CG2 C 22.27 0.1 1 781 80 VAL HG2 H 0.93 0.02 1 782 81 SER N N 120.47 0.1 1 783 81 SER H H 9.32 0.02 1 784 81 SER CA C 60.51 0.1 1 785 81 SER HA H 4.34 0.02 1 786 81 SER CB C 64.31 0.1 1 787 81 SER HB3 H 3.92 0.02 1 788 81 SER HB2 H 3.92 0.02 1 789 82 ALA N N 118.61 0.1 1 790 82 ALA H H 7.27 0.02 1 791 82 ALA CA C 50.59 0.1 1 792 82 ALA HA H 5.21 0.02 1 793 82 ALA CB C 22.38 0.1 1 794 82 ALA HB H 1.13 0.02 1 795 83 LEU N N 116.64 0.1 1 796 83 LEU H H 9.13 0.02 1 797 83 LEU CA C 54.83 0.1 1 798 83 LEU HA H 4.73 0.02 1 799 83 LEU CB C 44.43 0.1 1 800 83 LEU HB3 H 1.55 0.02 1 801 83 LEU HB2 H 1.55 0.02 1 802 83 LEU CG C 25.82 0.1 1 803 83 LEU HG H 1.63 0.02 1 804 83 LEU CD1 C 27.05 0.1 1 805 83 LEU HD1 H 0.63 0.02 1 806 83 LEU CD2 C 29.32 0.1 1 807 83 LEU HD2 H 0.71 0.02 1 808 84 ALA N N 120.39 0.1 1 809 84 ALA H H 8.99 0.02 1 810 84 ALA CA C 49.55 0.1 1 811 84 ALA HA H 5.10 0.02 1 812 84 ALA CB C 21.08 0.1 1 813 84 ALA HB H 0.94 0.02 1 814 85 VAL N N 122.15 0.1 1 815 85 VAL H H 9.04 0.02 1 816 85 VAL CA C 62.08 0.1 1 817 85 VAL HA H 3.94 0.02 1 818 85 VAL CB C 31.09 0.1 1 819 85 VAL HB H 2.04 0.02 1 820 85 VAL CG1 C 20.35 0.1 1 821 85 VAL HG1 H 0.49 0.02 1 822 85 VAL CG2 C 20.01 0.1 1 823 85 VAL HG2 H 0.59 0.02 1 824 86 VAL N N 131.40 0.1 1 825 86 VAL H H 8.29 0.02 1 826 86 VAL CA C 65.23 0.1 1 827 86 VAL HA H 3.80 0.02 1 828 86 VAL CB C 32.39 0.1 1 829 86 VAL HB H 1.63 0.02 1 830 86 VAL CG1 C 20.61 0.1 1 831 86 VAL HG1 H 0.96 0.02 1 832 86 VAL CG2 C 21.99 0.1 1 833 86 VAL HG2 H 0.55 0.02 1 834 87 ASP N N 116.99 0.1 1 835 87 ASP H H 7.89 0.02 1 836 87 ASP CA C 50.33 0.1 1 837 87 ASP HA H 5.05 0.02 1 838 87 ASP CB C 44.50 0.1 1 839 87 ASP HB3 H 2.63 0.02 1 840 87 ASP HB2 H 2.63 0.02 1 841 88 PRO CA C 62.90 0.1 1 842 88 PRO HA H 3.95 0.02 1 843 88 PRO CB C 33.13 0.1 1 844 88 PRO HB3 H 1.66 0.02 2 845 88 PRO HB2 H 2.06 0.02 2 846 88 PRO HG3 H 2.08 0.02 1 847 88 PRO HG2 H 2.08 0.02 1 848 88 PRO CD C 50.97 0.1 1 849 88 PRO HD3 H 3.16 0.02 1 850 88 PRO HD2 H 3.16 0.02 1 851 89 GLY N N 113.15 0.1 1 852 89 GLY H H 9.14 0.02 1 853 89 GLY CA C 46.41 0.1 1 854 89 GLY HA3 H 3.62 0.02 1 855 89 GLY HA2 H 3.62 0.02 1 856 90 GLU N N 124.84 0.1 1 857 90 GLU H H 8.58 0.02 1 858 90 GLU CA C 55.39 0.1 1 859 90 GLU HA H 4.36 0.02 1 860 90 GLU CB C 30.01 0.1 1 861 90 GLU HB3 H 1.58 0.02 2 862 90 GLU HB2 H 2.24 0.02 2 863 90 GLU CG C 36.28 0.1 1 864 90 GLU HG3 H 2.23 0.02 1 865 90 GLU HG2 H 2.23 0.02 1 866 91 SER N N 114.46 0.1 1 867 91 SER H H 7.79 0.02 1 868 91 SER CA C 58.53 0.1 1 869 91 SER HA H 5.69 0.02 1 870 91 SER CB C 66.80 0.1 1 871 91 SER HB3 H 4.43 0.02 2 872 91 SER HB2 H 3.62 0.02 2 873 92 ARG N N 123.16 0.1 1 874 92 ARG H H 9.45 0.02 1 875 92 ARG CA C 55.03 0.1 1 876 92 ARG HA H 4.61 0.02 1 877 92 ARG CB C 29.36 0.1 1 878 92 ARG HB3 H 1.26 0.02 2 879 92 ARG HB2 H 2.14 0.02 2 880 92 ARG CG C 27.53 0.1 1 881 92 ARG HG3 H 1.61 0.02 1 882 92 ARG HG2 H 1.61 0.02 1 883 92 ARG CD C 43.63 0.1 1 884 92 ARG HD3 H 3.17 0.02 1 885 92 ARG HD2 H 3.17 0.02 1 886 93 ILE N N 117.96 0.1 1 887 93 ILE H H 7.57 0.02 1 888 93 ILE CA C 62.24 0.1 1 889 93 ILE HA H 3.60 0.02 1 890 93 ILE CB C 38.98 0.1 1 891 93 ILE HB H 1.55 0.02 1 892 93 ILE CG1 C 29.58 0.1 1 893 93 ILE HG13 H 1.24 0.02 2 894 93 ILE HG12 H 0.89 0.02 2 895 93 ILE CG2 C 19.30 0.1 1 896 93 ILE HG2 H 0.61 0.02 1 897 93 ILE CD1 C 14.77 0.1 1 898 93 ILE HD1 H 0.41 0.02 1 899 94 LEU N N 116.28 0.1 1 900 94 LEU H H 8.32 0.02 1 901 94 LEU CA C 56.23 0.1 1 902 94 LEU HA H 4.00 0.02 1 903 94 LEU CB C 38.57 0.1 1 904 94 LEU HB3 H 1.51 0.02 2 905 94 LEU HB2 H 1.63 0.02 2 906 94 LEU CG C 26.75 0.1 1 907 94 LEU HG H 1.47 0.02 1 908 94 LEU CD1 C 25.91 0.1 1 909 94 LEU HD1 H 0.84 0.02 1 910 94 LEU CD2 C 23.69 0.1 1 911 94 LEU HD2 H 0.59 0.02 1 912 95 ALA N N 122.62 0.1 1 913 95 ALA H H 8.00 0.02 1 914 95 ALA CA C 53.70 0.1 1 915 95 ALA HA H 4.19 0.02 1 916 95 ALA CB C 18.24 0.1 1 917 95 ALA HB H 1.41 0.02 1 918 96 LEU N N 117.06 0.1 1 919 96 LEU H H 7.39 0.02 1 920 96 LEU CA C 56.02 0.1 1 921 96 LEU HA H 4.04 0.02 1 922 96 LEU CB C 41.07 0.1 1 923 96 LEU HB3 H 1.07 0.02 2 924 96 LEU HB2 H 1.45 0.02 2 925 96 LEU CG C 26.91 0.1 1 926 96 LEU HG H 1.51 0.02 1 927 96 LEU CD1 C 25.75 0.1 1 928 96 LEU HD1 H 0.49 0.02 1 929 96 LEU CD2 C 22.38 0.1 1 930 96 LEU HD2 H 0.59 0.02 1 931 97 GLY N N 104.63 0.1 1 932 97 GLY H H 7.81 0.02 1 933 97 GLY CA C 45.36 0.1 1 934 97 GLY HA3 H 4.07 0.02 2 935 97 GLY HA2 H 3.77 0.02 2 936 98 GLY N N 107.16 0.1 1 937 98 GLY H H 7.74 0.02 1 938 98 GLY CA C 45.29 0.1 1 939 98 GLY HA3 H 4.00 0.02 1 940 98 GLY HA2 H 4.00 0.02 1 941 99 LYS N N 120.62 0.1 1 942 99 LYS H H 8.09 0.02 1 943 99 LYS CA C 55.98 0.1 1 944 99 LYS HA H 4.40 0.02 1 945 99 LYS CB C 33.23 0.1 1 946 99 LYS HB3 H 1.70 0.02 2 947 99 LYS HB2 H 1.86 0.02 2 948 99 LYS CG C 24.41 0.1 1 949 99 LYS HG3 H 1.41 0.02 1 950 99 LYS HG2 H 1.41 0.02 1 951 99 LYS CD C 28.47 0.1 1 952 99 LYS HD3 H 1.65 0.02 2 953 99 LYS HD2 H 1.53 0.02 2 954 99 LYS CE C 42.29 0.1 1 955 99 LYS HE3 H 2.98 0.02 1 956 99 LYS HE2 H 2.98 0.02 1 957 100 GLU N N 127.04 0.1 1 958 100 GLU H H 7.98 0.02 1 959 100 GLU HA H 4.09 0.02 1 960 100 GLU CB C 30.96 0.1 1 961 100 GLU HB3 H 1.84 0.02 2 962 100 GLU HB2 H 2.02 0.02 2 963 100 GLU CG C 36.44 0.1 1 964 100 GLU HG3 H 2.16 0.02 1 965 100 GLU HG2 H 2.16 0.02 1 966 100 GLU CA C 58.03 0.1 1 stop_ save_