data_4965 #Corrected using PDB structure: 2NXNB # #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 # 38 V HA 2.69 3.55 # 65 F HA 6.41 5.63 # 79 R HA 3.62 4.33 # 98 R HA 5.49 4.60 #105 L HA 3.54 4.55 #106 E HA 3.95 4.80 #136 V HA 3.94 4.74 # #After reference correction, the following residues still #have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 1 M CA 63.39 53.83 # 90 K CA 53.66 60.19 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted #106 E CB 29.76 37.43 #132 R CB 29.70 37.21 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted #115 L N 119.22 130.20 #116 N N 115.27 125.91 #117 T N 110.17 122.80 #118 T N 113.47 123.83 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.00 -0.37 0.06 -0.42 -0.14 -0.11 # #bmr4965.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr4965.str file): #HA CA CB CO N HN #N/A -0.15 -0.15 -0.42 -0.14 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.19 +/-0.16 +/-0.15 +/-0.39 +/-0.06 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.765 0.933 0.992 0.786 0.773 0.481 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.164 1.084 0.875 0.857 2.150 0.363 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N, and 13C assignments for full-length ribosomal protein L11 from Thermus thermophilus ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Markus Michelle A. . 2 Triantafillidou Dimitra . . 3 Choli-Papadopoulou Theodora . . 4 Torchia Dennis A. . stop_ _BMRB_accession_number 4965 _BMRB_flat_file_name bmr4965.str _Entry_type new _Submission_date 2001-03-05 _Accession_date 2001-03-05 _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' 747 '15N chemical shifts' 146 '13C chemical shifts' 635 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2001-07-30 update BMRB "citation updated" 2001-04-01 original author "original release" stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Letter to the Editor: 1H, 15N, and 13C assignments and secondary structure identification for full-length ribosomal protein L11 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 Markus Michelle A. . 2 Triantafillidou Dimitra . . 3 Choli-Papadopoulou Theodora . . 4 Torchia Dennis A. . stop_ _Journal_abbreviation "J. Biomol. NMR" _Journal_volume 20 _Journal_issue 3 _Page_first 293 _Page_last 294 _Year 2001 loop_ _Keyword "antibiotic target" "chemical shift assignments" "ribosomal protein" "RNA-protein interaction" "secondary structure" stop_ save_ ################################## # Molecular system description # ################################## save_system_Tth_L11 _Saveframe_category molecular_system _Mol_system_name L11 _Abbreviation_common "Tth L11" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "Tth L11" $L11 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function "ribosomal protein" "binds RNA" "part of the GTPase center" stop_ save_ ######################## # Monomeric polymers # ######################## save_L11 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "ribosomal protein L11" _Name_variant . _Abbreviation_common L11 _Mol_thiol_state 'not present' ############################## # Polymer residue sequence # ############################## _Residue_count 147 _Mol_residue_sequence ; MKKVVAVVKLQLPAGKATPA PPVGPALGQHGANIMEFVKA FNAATANMGDAIVPVEITIY ADRSFTFVTKTPPASYLIRK AAGLEKGAHKPGREKVGRIT WEQVLEIAKQKMPDLNTTDL EAAARMIAGSARSMGVEVVG APEVKDA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 LYS 4 VAL 5 VAL 6 ALA 7 VAL 8 VAL 9 LYS 10 LEU 11 GLN 12 LEU 13 PRO 14 ALA 15 GLY 16 LYS 17 ALA 18 THR 19 PRO 20 ALA 21 PRO 22 PRO 23 VAL 24 GLY 25 PRO 26 ALA 27 LEU 28 GLY 29 GLN 30 HIS 31 GLY 32 ALA 33 ASN 34 ILE 35 MET 36 GLU 37 PHE 38 VAL 39 LYS 40 ALA 41 PHE 42 ASN 43 ALA 44 ALA 45 THR 46 ALA 47 ASN 48 MET 49 GLY 50 ASP 51 ALA 52 ILE 53 VAL 54 PRO 55 VAL 56 GLU 57 ILE 58 THR 59 ILE 60 TYR 61 ALA 62 ASP 63 ARG 64 SER 65 PHE 66 THR 67 PHE 68 VAL 69 THR 70 LYS 71 THR 72 PRO 73 PRO 74 ALA 75 SER 76 TYR 77 LEU 78 ILE 79 ARG 80 LYS 81 ALA 82 ALA 83 GLY 84 LEU 85 GLU 86 LYS 87 GLY 88 ALA 89 HIS 90 LYS 91 PRO 92 GLY 93 ARG 94 GLU 95 LYS 96 VAL 97 GLY 98 ARG 99 ILE 100 THR 101 TRP 102 GLU 103 GLN 104 VAL 105 LEU 106 GLU 107 ILE 108 ALA 109 LYS 110 GLN 111 LYS 112 MET 113 PRO 114 ASP 115 LEU 116 ASN 117 THR 118 THR 119 ASP 120 LEU 121 GLU 122 ALA 123 ALA 124 ALA 125 ARG 126 MET 127 ILE 128 ALA 129 GLY 130 SER 131 ALA 132 ARG 133 SER 134 MET 135 GLY 136 VAL 137 GLU 138 VAL 139 VAL 140 GLY 141 ALA 142 PRO 143 GLU 144 VAL 145 LYS 146 ASP 147 ALA stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-05-28 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 EMBL CAA57138.1 "ribosomal protein L11 [Thermusthermophilus]" 100.00 147 100 100 8e-78 GenBank AAS82080.1 "LSU ribosomal protein L11P [Thermusthermophilus HB27]" 100.00 147 100 100 8e-78 PIR S66576 "ribosomal protein L11 - Thermus aquaticus" 100.00 147 100 100 8e-78 REF YP_005707.1 "LSU ribosomal protein L11P [Thermusthermophilus HB27]" 100.00 147 100 100 8e-78 SWISS-PROT P36238 "RL11_THETH 50S ribosomal protein L11" 100.00 147 100 100 8e-78 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $L11 . 274 Eubacteria . Thermus thermophilus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $L11 'recombinant technology' "E. coli" Escherichia coli BL21(DE3) plasmid pET11a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N_sample _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $L11 1.06 mM "[U-99% 15N]" KH2PO4 10 mM . KCl 70 mM . "sodium azide" 0.1 mM . stop_ save_ save_13C_15N_sample _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $L11 1.12 mM "[U-99% 15N; U-95% 13C]" KH2PO4 10 mM . KCl 70 mM . "sodium azide" 0.1 mM . stop_ save_ save_13C_15N_in_D2O _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $L11 0.886 mM "[U-99% 15N; U-95% 13C]" D2O 100 % . KH2PO4 10 mM . KCl 70 mM . "sodium azide" 0.1 mM . stop_ save_ ############################ # Computer software used # ############################ save_nmrDraw _Saveframe_category software _Name nmrDraw loop_ _Task "data processing" stop_ save_ save_nmrPipe _Saveframe_category software _Name nmrPipe loop_ _Task "data processing" stop_ save_ save_PIPP _Saveframe_category software _Name PIPP loop_ _Task "interactive peak-picking" stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer DMX _Model Bruker _Field_strength 500 _Details ; We used two different spectrometers. One was equipped with a cryoprobe. ; save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer DMX _Model Bruker _Field_strength 750 _Details ; Some of the NOESY spectra were recorded on this spectrometer. ; save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 15N HSQC HNCACB CBCA(CO)NH HNCO HCACO C(CO)NH HCCH-TOCSY HBHA(CO)NH H(CCO)NH HNHA HNHB HAHB LRCC 2D 1H-1H TOCSY 13C-separated NOESY 15N-separated NOESY ; save_ ####################### # Sample conditions # ####################### save_NMR_buffer _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.2 n/a temperature 298 0.5 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 TSP H 1 'methyl protons' ppm 0.000 external direct cylindrical external parallel . TSP C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 'liquid ammonia' N 15 nitrogen ppm . external indirect . . . . 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_L11_shifts _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $15N_sample $13C_15N_sample $13C_15N_in_D2O stop_ _Sample_conditions_label $NMR_buffer _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "Tth L11" 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 MET HA H 4.04 0.03 1 2 1 MET HB3 H 2.14 0.03 2 3 1 MET HG3 H 2.64 0.03 2 4 1 MET HE H 2.14 0.03 1 5 1 MET C C 174.83 0.50 1 6 1 MET CA C 63.61 0.50 1 7 1 MET CB C 33.30 0.50 1 8 1 MET CG C 30.98 0.50 1 9 1 MET CE C 16.65 0.50 1 10 2 LYS HA H 4.35 0.03 1 11 2 LYS HB3 H 1.65 0.03 2 12 2 LYS HB2 H 1.44 0.03 2 13 2 LYS HG3 H 1.26 0.03 2 14 2 LYS HD3 H 1.28 0.03 2 15 2 LYS HD2 H 1.06 0.03 2 16 2 LYS HE3 H 2.55 0.03 2 17 2 LYS HE2 H 2.51 0.03 2 18 2 LYS C C 175.07 0.50 1 19 2 LYS CA C 56.25 0.50 1 20 2 LYS CB C 33.91 0.50 1 21 2 LYS CG C 25.00 0.50 1 22 2 LYS CD C 28.96 0.50 1 23 2 LYS CE C 41.74 0.50 1 24 3 LYS H H 8.61 0.03 1 25 3 LYS HA H 4.37 0.03 1 26 3 LYS HB3 H 1.81 0.03 2 27 3 LYS HB2 H 1.73 0.03 2 28 3 LYS HG3 H 1.48 0.03 2 29 3 LYS HG2 H 1.36 0.03 2 30 3 LYS HD3 H 1.72 0.03 2 31 3 LYS HE3 H 3.01 0.03 2 32 3 LYS C C 175.52 0.50 1 33 3 LYS CA C 56.21 0.50 1 34 3 LYS CB C 33.47 0.50 1 35 3 LYS CG C 24.71 0.50 1 36 3 LYS CD C 29.01 0.50 1 37 3 LYS CE C 42.30 0.50 1 38 3 LYS N N 123.05 0.25 1 39 4 VAL H H 8.69 0.03 1 40 4 VAL HA H 3.76 0.03 1 41 4 VAL HB H 1.91 0.03 1 42 4 VAL HG1 H 0.94 0.03 2 43 4 VAL HG2 H 0.68 0.03 2 44 4 VAL C C 176.59 0.50 1 45 4 VAL CA C 63.81 0.50 1 46 4 VAL CB C 33.11 0.50 1 47 4 VAL CG1 C 22.28 0.50 2 48 4 VAL CG2 C 21.37 0.50 2 49 4 VAL N N 127.00 0.25 1 50 5 VAL H H 9.18 0.03 1 51 5 VAL HA H 4.34 0.03 1 52 5 VAL HB H 1.96 0.03 1 53 5 VAL HG1 H 0.87 0.03 2 54 5 VAL HG2 H 0.71 0.03 2 55 5 VAL C C 175.03 0.50 1 56 5 VAL CA C 61.94 0.50 1 57 5 VAL CB C 32.74 0.50 1 58 5 VAL CG1 C 20.79 0.50 2 59 5 VAL CG2 C 19.41 0.50 2 60 5 VAL N N 122.70 0.25 1 61 6 ALA H H 7.56 0.03 1 62 6 ALA HA H 4.31 0.03 1 63 6 ALA HB H 0.67 0.03 1 64 6 ALA C C 173.77 0.50 1 65 6 ALA CA C 52.14 0.50 1 66 6 ALA CB C 21.28 0.50 1 67 6 ALA N N 121.16 0.25 1 68 7 VAL H H 8.03 0.03 1 69 7 VAL HA H 4.82 0.03 1 70 7 VAL HB H 1.77 0.03 1 71 7 VAL HG1 H 0.84 0.03 2 72 7 VAL HG2 H 0.68 0.03 2 73 7 VAL C C 175.49 0.50 1 74 7 VAL CA C 61.52 0.50 1 75 7 VAL CB C 33.46 0.50 1 76 7 VAL CG1 C 20.52 0.50 2 77 7 VAL CG2 C 20.40 0.50 2 78 7 VAL N N 119.20 0.25 1 79 8 VAL H H 9.46 0.03 1 80 8 VAL HA H 4.23 0.03 1 81 8 VAL HB H 1.76 0.03 1 82 8 VAL HG1 H 0.77 0.03 2 83 8 VAL HG2 H 0.80 0.03 2 84 8 VAL C C 173.87 0.50 1 85 8 VAL CA C 60.84 0.50 1 86 8 VAL CB C 34.60 0.50 1 87 8 VAL CG1 C 20.96 0.50 2 88 8 VAL CG2 C 20.55 0.50 2 89 8 VAL N N 128.62 0.25 1 90 9 LYS H H 8.65 0.03 1 91 9 LYS HA H 5.22 0.03 1 92 9 LYS HB2 H 1.69 0.03 1 93 9 LYS HB3 H 1.89 0.03 1 94 9 LYS HG3 H 1.38 0.03 2 95 9 LYS HG2 H 1.21 0.03 2 96 9 LYS HD3 H 1.66 0.03 2 97 9 LYS HE3 H 2.85 0.03 2 98 9 LYS C C 175.00 0.50 1 99 9 LYS CA C 55.35 0.50 1 100 9 LYS CB C 33.37 0.50 1 101 9 LYS CG C 25.43 0.50 1 102 9 LYS CD C 29.38 0.50 1 103 9 LYS CE C 42.13 0.50 1 104 9 LYS N N 127.12 0.25 1 105 10 LEU H H 8.47 0.03 1 106 10 LEU HA H 4.76 0.03 1 107 10 LEU HB3 H 1.23 0.03 2 108 10 LEU HG H 1.26 0.03 2 109 10 LEU HD1 H 0.43 0.03 2 110 10 LEU HD2 H 0.74 0.03 2 111 10 LEU C C 174.94 0.50 1 112 10 LEU CA C 52.80 0.50 1 113 10 LEU CB C 46.95 0.50 1 114 10 LEU CG C 26.55 0.50 1 115 10 LEU CD1 C 26.38 0.50 2 116 10 LEU CD2 C 22.91 0.50 2 117 10 LEU N N 121.53 0.25 1 118 11 GLN H H 8.38 0.03 1 119 11 GLN HA H 4.96 0.03 1 120 11 GLN HB2 H 1.87 0.03 1 121 11 GLN HB3 H 1.73 0.03 1 122 11 GLN HG3 H 2.27 0.03 2 123 11 GLN HG2 H 2.10 0.03 2 124 11 GLN HE21 H 7.39 0.03 2 125 11 GLN HE22 H 6.70 0.03 2 126 11 GLN C C 174.39 0.50 1 127 11 GLN CA C 55.24 0.50 1 128 11 GLN CB C 29.51 0.50 1 129 11 GLN CG C 33.53 0.50 1 130 11 GLN CD C 179.92 0.50 1 131 11 GLN N N 119.73 0.25 1 132 11 GLN NE2 N 110.17 0.25 1 133 12 LEU H H 8.27 0.03 1 134 12 LEU HA H 4.99 0.03 1 135 12 LEU HB3 H 1.40 0.03 2 136 12 LEU HG H 1.17 0.03 2 137 12 LEU HD1 H 0.05 0.03 2 138 12 LEU HD2 H 0.80 0.03 2 139 12 LEU CA C 50.97 0.50 1 140 12 LEU CB C 45.46 0.50 1 141 12 LEU CG C 25.99 0.50 1 142 12 LEU CD1 C 24.74 0.50 2 143 12 LEU CD2 C 23.25 0.50 2 144 12 LEU N N 122.36 0.25 1 145 13 PRO HA H 4.72 0.03 1 146 13 PRO HB3 H 2.12 0.03 2 147 13 PRO HB2 H 1.87 0.03 2 148 13 PRO HG3 H 2.12 0.03 2 149 13 PRO HG2 H 2.02 0.03 2 150 13 PRO HD3 H 3.74 0.03 2 151 13 PRO HD2 H 3.50 0.03 2 152 13 PRO C C 176.09 0.50 1 153 13 PRO CA C 61.98 0.50 1 154 13 PRO CB C 31.36 0.50 1 155 13 PRO CG C 27.23 0.50 1 156 13 PRO CD C 50.00 0.50 1 157 14 ALA H H 8.75 0.03 1 158 14 ALA HA H 3.89 0.03 1 159 14 ALA HB H 1.54 0.03 1 160 14 ALA C C 178.65 0.50 1 161 14 ALA CA C 53.56 0.50 1 162 14 ALA CB C 18.78 0.50 1 163 14 ALA N N 126.81 0.25 1 164 15 GLY H H 8.65 0.03 1 165 15 GLY HA3 H 4.04 0.03 2 166 15 GLY HA2 H 3.58 0.03 2 167 15 GLY C C 174.02 0.50 1 168 15 GLY CA C 45.91 0.50 1 169 15 GLY N N 108.58 0.25 1 170 16 LYS H H 7.70 0.03 1 171 16 LYS HA H 4.63 0.03 1 172 16 LYS HB2 H 1.31 0.03 1 173 16 LYS HB3 H 2.12 0.03 1 174 16 LYS HG3 H 1.49 0.03 2 175 16 LYS HD3 H 1.68 0.03 2 176 16 LYS HE3 H 3.02 0.03 2 177 16 LYS C C 175.83 0.50 1 178 16 LYS CA C 55.26 0.50 1 179 16 LYS CB C 33.88 0.50 1 180 16 LYS CG C 24.30 0.50 1 181 16 LYS CD C 29.16 0.50 1 182 16 LYS CE C 42.26 0.50 1 183 16 LYS N N 119.56 0.25 1 184 17 ALA H H 9.86 0.03 1 185 17 ALA HA H 4.46 0.03 1 186 17 ALA HB H 1.33 0.03 1 187 17 ALA C C 176.72 0.50 1 188 17 ALA CA C 53.17 0.50 1 189 17 ALA CB C 19.42 0.50 1 190 17 ALA N N 124.76 0.25 1 191 18 THR H H 7.87 0.03 1 192 18 THR HA H 4.84 0.03 1 193 18 THR HB H 4.62 0.03 1 194 18 THR HG2 H 1.24 0.03 1 195 18 THR C C 171.68 0.50 1 196 18 THR CA C 59.14 0.50 1 197 18 THR CB C 69.80 0.50 1 198 18 THR CG2 C 21.12 0.50 1 199 18 THR N N 110.90 0.25 1 200 19 PRO HA H 4.10 0.03 1 201 19 PRO HB3 H 2.23 0.03 2 202 19 PRO HB2 H 2.00 0.03 2 203 19 PRO HG3 H 2.06 0.03 2 204 19 PRO HG2 H 1.87 0.03 2 205 19 PRO HD3 H 3.86 0.03 2 206 19 PRO HD2 H 3.71 0.03 2 207 19 PRO C C 175.61 0.50 1 208 19 PRO CA C 63.36 0.50 1 209 19 PRO CB C 32.20 0.50 1 210 19 PRO CG C 27.81 0.50 1 211 19 PRO CD C 50.78 0.50 1 212 20 ALA H H 7.34 0.03 1 213 20 ALA HA H 4.45 0.03 1 214 20 ALA HB H 1.39 0.03 1 215 20 ALA C C 174.64 0.50 1 216 20 ALA CA C 51.31 0.50 1 217 20 ALA CB C 16.97 0.50 1 218 20 ALA N N 120.91 0.25 1 219 22 PRO HA H 4.53 0.03 1 220 22 PRO HB3 H 2.39 0.03 2 221 22 PRO HB2 H 2.16 0.03 2 222 22 PRO HG3 H 1.56 0.03 2 223 22 PRO HD3 H 3.62 0.03 2 224 22 PRO HD2 H 3.56 0.03 2 225 22 PRO C C 176.50 0.50 1 226 22 PRO CA C 63.95 0.50 1 227 22 PRO CB C 35.06 0.50 1 228 22 PRO CG C 24.63 0.50 1 229 22 PRO CD C 49.67 0.50 1 230 23 VAL H H 8.14 0.03 1 231 23 VAL HA H 3.19 0.03 1 232 23 VAL HB H 2.42 0.03 1 233 23 VAL HG1 H 1.02 0.03 2 234 23 VAL HG2 H 0.74 0.03 2 235 23 VAL C C 176.85 0.50 1 236 23 VAL CA C 67.25 0.50 1 237 23 VAL CB C 31.58 0.50 1 238 23 VAL CG1 C 24.83 0.50 2 239 23 VAL CG2 C 21.77 0.50 2 240 23 VAL N N 126.42 0.25 1 241 24 GLY H H 6.77 0.03 1 242 24 GLY HA3 H 4.13 0.03 2 243 24 GLY HA2 H 3.72 0.03 2 244 24 GLY C C 174.38 0.50 1 245 24 GLY CA C 48.94 0.50 1 246 24 GLY N N 102.21 0.25 1 247 25 PRO HA H 4.28 0.03 1 248 25 PRO HB3 H 2.39 0.03 2 249 25 PRO HB2 H 1.83 0.03 2 250 25 PRO HG3 H 2.06 0.03 2 251 25 PRO HG2 H 1.99 0.03 2 252 25 PRO HD3 H 3.57 0.03 2 253 25 PRO HD2 H 3.33 0.03 2 254 25 PRO C C 178.30 0.50 1 255 25 PRO CA C 64.41 0.50 1 256 25 PRO CB C 31.72 0.50 1 257 25 PRO CG C 27.76 0.50 1 258 25 PRO CD C 50.41 0.50 1 259 26 ALA H H 6.93 0.03 1 260 26 ALA HA H 4.15 0.03 1 261 26 ALA HB H 1.40 0.03 1 262 26 ALA C C 178.24 0.50 1 263 26 ALA CA C 54.41 0.50 1 264 26 ALA CB C 18.70 0.50 1 265 26 ALA N N 116.65 0.25 1 266 27 LEU H H 7.61 0.03 1 267 27 LEU HA H 4.13 0.03 1 268 27 LEU HB2 H 1.48 0.03 1 269 27 LEU HB3 H 1.24 0.03 1 270 27 LEU HG H 1.26 0.03 2 271 27 LEU HD1 H 0.27 0.03 2 272 27 LEU HD2 H 0.19 0.03 2 273 27 LEU C C 179.49 0.50 1 274 27 LEU CA C 56.76 0.50 1 275 27 LEU CB C 42.12 0.50 1 276 27 LEU CG C 29.32 0.50 1 277 27 LEU CD1 C 24.54 0.50 2 278 27 LEU CD2 C 23.82 0.50 2 279 27 LEU N N 113.71 0.25 1 280 28 GLY H H 8.84 0.03 1 281 28 GLY HA3 H 4.07 0.03 2 282 28 GLY HA2 H 3.95 0.03 2 283 28 GLY C C 177.31 0.50 1 284 28 GLY CA C 46.90 0.50 1 285 28 GLY N N 108.77 0.25 1 286 29 GLN H H 7.43 0.03 1 287 29 GLN HA H 4.04 0.03 1 288 29 GLN HB2 H 1.57 0.03 1 289 29 GLN HB3 H 1.98 0.03 1 290 29 GLN HG3 H 1.93 0.03 2 291 29 GLN HG2 H 1.51 0.03 2 292 29 GLN HE21 H 7.37 0.03 2 293 29 GLN HE22 H 6.77 0.03 2 294 29 GLN C C 175.36 0.50 1 295 29 GLN CA C 57.68 0.50 1 296 29 GLN CB C 27.80 0.50 1 297 29 GLN CG C 32.38 0.50 1 298 29 GLN CD C 179.76 0.50 1 299 29 GLN N N 118.30 0.25 1 300 29 GLN NE2 N 111.35 0.25 1 301 30 HIS H H 6.78 0.03 1 302 30 HIS HA H 4.82 0.03 1 303 30 HIS HB2 H 3.34 0.03 1 304 30 HIS HB3 H 2.60 0.03 1 305 30 HIS HD2 H 6.99 0.03 1 306 30 HIS HE1 H 7.70 0.03 1 307 30 HIS C C 174.93 0.50 1 308 30 HIS CA C 54.94 0.50 1 309 30 HIS CB C 32.76 0.50 1 310 30 HIS CD2 C 119.32 0.50 1 311 30 HIS CE1 C 138.84 0.50 1 312 30 HIS N N 113.97 0.25 1 313 31 GLY H H 7.75 0.03 1 314 31 GLY HA3 H 4.09 0.03 2 315 31 GLY HA2 H 3.91 0.03 2 316 31 GLY C C 173.52 0.50 1 317 31 GLY CA C 45.85 0.50 1 318 31 GLY N N 105.49 0.25 1 319 32 ALA H H 7.11 0.03 1 320 32 ALA HA H 4.63 0.03 1 321 32 ALA HB H 1.23 0.03 1 322 32 ALA C C 175.69 0.50 1 323 32 ALA CA C 51.19 0.50 1 324 32 ALA CB C 19.67 0.50 1 325 32 ALA N N 119.56 0.25 1 326 33 ASN H H 9.31 0.03 1 327 33 ASN HA H 4.58 0.03 1 328 33 ASN HB2 H 2.83 0.03 1 329 33 ASN HB3 H 3.34 0.03 1 330 33 ASN HD21 H 7.87 0.03 2 331 33 ASN HD22 H 6.97 0.03 2 332 33 ASN C C 174.34 0.50 1 333 33 ASN CA C 53.64 0.50 1 334 33 ASN CB C 37.66 0.50 1 335 33 ASN CG C 177.35 0.50 1 336 33 ASN N N 119.34 0.25 1 337 33 ASN ND2 N 113.50 0.25 1 338 34 ILE H H 7.92 0.03 1 339 34 ILE HA H 3.32 0.03 1 340 34 ILE HB H 1.78 0.03 1 341 34 ILE HG13 H 1.78 0.03 2 342 34 ILE HG12 H 1.08 0.03 2 343 34 ILE HG2 H 0.91 0.03 1 344 34 ILE HD1 H 1.03 0.03 1 345 34 ILE C C 177.08 0.50 1 346 34 ILE CA C 65.35 0.50 1 347 34 ILE CB C 39.10 0.50 1 348 34 ILE CG1 C 29.27 0.50 1 349 34 ILE CG2 C 18.46 0.50 1 350 34 ILE CD1 C 14.47 0.50 1 351 34 ILE N N 126.73 0.25 1 352 35 MET H H 8.28 0.03 1 353 35 MET HA H 4.34 0.03 1 354 35 MET HB2 H 2.12 0.03 1 355 35 MET HB3 H 2.23 0.03 1 356 35 MET HG3 H 2.78 0.03 2 357 35 MET HG2 H 2.66 0.03 2 358 35 MET HE H 2.12 0.03 1 359 35 MET C C 178.86 0.50 1 360 35 MET CA C 56.94 0.50 1 361 35 MET CB C 30.09 0.50 1 362 35 MET CG C 32.28 0.50 1 363 35 MET CE C 15.96 0.50 1 364 35 MET N N 115.98 0.25 1 365 36 GLU H H 8.03 0.03 1 366 36 GLU HA H 4.10 0.03 1 367 36 GLU HB2 H 2.20 0.03 1 368 36 GLU HB3 H 2.39 0.03 1 369 36 GLU HG3 H 2.50 0.03 2 370 36 GLU HG2 H 2.37 0.03 2 371 36 GLU C C 179.44 0.50 1 372 36 GLU CA C 59.12 0.50 1 373 36 GLU CB C 29.40 0.50 1 374 36 GLU CG C 36.22 0.50 1 375 36 GLU CD C 182.76 0.50 1 376 36 GLU N N 119.37 0.25 1 377 37 PHE H H 7.84 0.03 1 378 37 PHE HA H 3.98 0.03 1 379 37 PHE HB3 H 2.60 0.03 2 380 37 PHE HB2 H 2.11 0.03 2 381 37 PHE HD1 H 6.47 0.03 3 382 37 PHE HZ H 6.26 0.03 1 383 37 PHE C C 174.73 0.50 1 384 37 PHE CA C 62.12 0.50 1 385 37 PHE CB C 37.52 0.50 1 386 37 PHE CD1 C 131.43 0.50 3 387 37 PHE CZ C 129.37 0.50 1 388 37 PHE N N 119.43 0.25 1 389 38 VAL H H 8.40 0.03 1 390 38 VAL HA H 2.69 0.03 1 391 38 VAL HB H 2.07 0.03 1 392 38 VAL HG1 H 0.79 0.03 2 393 38 VAL HG2 H 0.71 0.03 2 394 38 VAL C C 176.64 0.50 1 395 38 VAL CA C 67.17 0.50 1 396 38 VAL CB C 31.57 0.50 1 397 38 VAL CG1 C 23.34 0.50 2 398 38 VAL CG2 C 21.82 0.50 2 399 38 VAL N N 119.27 0.25 1 400 39 LYS H H 7.92 0.03 1 401 39 LYS HA H 3.96 0.03 1 402 39 LYS HB3 H 1.87 0.03 2 403 39 LYS HG3 H 1.63 0.03 2 404 39 LYS HG2 H 1.44 0.03 2 405 39 LYS HD3 H 1.70 0.03 2 406 39 LYS HE3 H 2.96 0.03 2 407 39 LYS C C 179.28 0.50 1 408 39 LYS CA C 59.46 0.50 1 409 39 LYS CB C 32.64 0.50 1 410 39 LYS CG C 24.96 0.50 1 411 39 LYS CD C 29.36 0.50 1 412 39 LYS CE C 41.85 0.50 1 413 39 LYS N N 116.05 0.25 1 414 40 ALA H H 7.88 0.03 1 415 40 ALA HA H 4.28 0.03 1 416 40 ALA HB H 1.81 0.03 1 417 40 ALA C C 180.69 0.50 1 418 40 ALA CA C 54.89 0.50 1 419 40 ALA CB C 18.96 0.50 1 420 40 ALA N N 121.64 0.25 1 421 41 PHE H H 9.10 0.03 1 422 41 PHE HA H 3.60 0.03 1 423 41 PHE HB3 H 1.95 0.03 2 424 41 PHE HB2 H 1.47 0.03 2 425 41 PHE HD1 H 7.44 0.03 3 426 41 PHE HE1 H 7.30 0.03 3 427 41 PHE HZ H 7.10 0.03 1 428 41 PHE C C 178.55 0.50 1 429 41 PHE CA C 61.80 0.50 1 430 41 PHE CB C 38.18 0.50 1 431 41 PHE CD1 C 131.09 0.50 3 432 41 PHE CE1 C 131.89 0.50 3 433 41 PHE CZ C 129.42 0.50 1 434 41 PHE N N 121.23 0.25 1 435 42 ASN H H 8.59 0.03 1 436 42 ASN HA H 4.17 0.03 1 437 42 ASN HB2 H 2.63 0.03 1 438 42 ASN HB3 H 2.83 0.03 1 439 42 ASN HD21 H 7.18 0.03 2 440 42 ASN HD22 H 7.10 0.03 2 441 42 ASN C C 177.16 0.50 1 442 42 ASN CA C 55.63 0.50 1 443 42 ASN CB C 35.89 0.50 1 444 42 ASN CG C 174.36 0.50 1 445 42 ASN N N 121.60 0.25 1 446 42 ASN ND2 N 106.63 0.25 1 447 43 ALA H H 7.74 0.03 1 448 43 ALA HA H 4.23 0.03 1 449 43 ALA HB H 1.52 0.03 1 450 43 ALA C C 179.87 0.50 1 451 43 ALA CA C 54.66 0.50 1 452 43 ALA CB C 18.03 0.50 1 453 43 ALA N N 120.54 0.25 1 454 44 ALA H H 7.82 0.03 1 455 44 ALA HA H 4.30 0.03 1 456 44 ALA HB H 1.66 0.03 1 457 44 ALA C C 179.13 0.50 1 458 44 ALA CA C 54.10 0.50 1 459 44 ALA CB C 18.80 0.50 1 460 44 ALA N N 118.26 0.25 1 461 45 THR H H 7.38 0.03 1 462 45 THR HA H 4.46 0.03 1 463 45 THR HB H 4.31 0.03 1 464 45 THR HG2 H 0.71 0.03 1 465 45 THR C C 174.49 0.50 1 466 45 THR CA C 60.82 0.50 1 467 45 THR CB C 69.45 0.50 1 468 45 THR CG2 C 20.52 0.50 1 469 45 THR N N 103.38 0.25 1 470 46 ALA H H 7.02 0.03 1 471 46 ALA HA H 3.96 0.03 1 472 46 ALA HB H 1.54 0.03 1 473 46 ALA C C 177.69 0.50 1 474 46 ALA CA C 54.63 0.50 1 475 46 ALA CB C 18.95 0.50 1 476 46 ALA N N 123.86 0.25 1 477 47 ASN H H 8.52 0.03 1 478 47 ASN HA H 4.89 0.03 1 479 47 ASN HB2 H 2.94 0.03 1 480 47 ASN HB3 H 2.77 0.03 1 481 47 ASN HD21 H 7.59 0.03 2 482 47 ASN HD22 H 6.91 0.03 2 483 47 ASN C C 175.33 0.50 1 484 47 ASN CA C 52.92 0.50 1 485 47 ASN CB C 37.93 0.50 1 486 47 ASN CG C 177.39 0.50 1 487 47 ASN N N 112.57 0.25 1 488 47 ASN ND2 N 112.68 0.25 1 489 48 MET H H 7.71 0.03 1 490 48 MET HA H 4.38 0.03 1 491 48 MET HB3 H 2.19 0.03 2 492 48 MET HB2 H 1.83 0.03 2 493 48 MET HE H 2.10 0.03 1 494 48 MET C C 175.34 0.50 1 495 48 MET CA C 56.07 0.50 1 496 48 MET CB C 32.83 0.50 1 497 48 MET CE C 17.34 0.50 1 498 48 MET N N 116.76 0.25 1 499 49 GLY H H 8.10 0.03 1 500 49 GLY HA3 H 3.92 0.03 2 501 49 GLY HA2 H 3.72 0.03 2 502 49 GLY C C 173.28 0.50 1 503 49 GLY CA C 46.15 0.50 1 504 49 GLY N N 108.18 0.25 1 505 50 ASP H H 8.40 0.03 1 506 50 ASP HA H 4.88 0.03 1 507 50 ASP HB2 H 2.77 0.03 1 508 50 ASP HB3 H 2.67 0.03 1 509 50 ASP C C 175.04 0.50 1 510 50 ASP CA C 53.37 0.50 1 511 50 ASP CB C 40.14 0.50 1 512 50 ASP CG C 180.94 0.50 1 513 50 ASP N N 122.35 0.25 1 514 51 ALA H H 7.40 0.03 1 515 51 ALA HA H 4.16 0.03 1 516 51 ALA HB H 1.19 0.03 1 517 51 ALA C C 175.39 0.50 1 518 51 ALA CA C 52.16 0.50 1 519 51 ALA CB C 20.16 0.50 1 520 51 ALA N N 122.66 0.25 1 521 52 ILE H H 7.82 0.03 1 522 52 ILE HA H 4.33 0.03 1 523 52 ILE HB H 1.72 0.03 1 524 52 ILE HG13 H 1.44 0.03 2 525 52 ILE HG12 H 1.21 0.03 2 526 52 ILE HG2 H 0.64 0.03 1 527 52 ILE HD1 H 0.74 0.03 1 528 52 ILE C C 175.55 0.50 1 529 52 ILE CA C 59.69 0.50 1 530 52 ILE CB C 36.73 0.50 1 531 52 ILE CG1 C 26.91 0.50 1 532 52 ILE CG2 C 17.85 0.50 1 533 52 ILE CD1 C 10.63 0.50 1 534 52 ILE N N 120.90 0.25 1 535 53 VAL H H 9.44 0.03 1 536 53 VAL HA H 4.64 0.03 1 537 53 VAL HB H 2.47 0.03 1 538 53 VAL HG1 H 1.08 0.03 1 539 53 VAL HG2 H 1.08 0.03 1 540 53 VAL C C 173.18 0.50 1 541 53 VAL CA C 59.03 0.50 1 542 53 VAL CB C 34.59 0.50 1 543 53 VAL CG1 C 21.46 0.50 2 544 53 VAL CG2 C 20.70 0.50 2 545 53 VAL N N 127.72 0.25 1 546 54 PRO HA H 5.04 0.03 1 547 54 PRO HB3 H 2.42 0.03 2 548 54 PRO HB2 H 1.96 0.03 2 549 54 PRO HG3 H 2.14 0.03 2 550 54 PRO HG2 H 1.94 0.03 2 551 54 PRO HD3 H 4.04 0.03 2 552 54 PRO HD2 H 3.79 0.03 2 553 54 PRO C C 175.69 0.50 1 554 54 PRO CA C 61.76 0.50 1 555 54 PRO CB C 31.60 0.50 1 556 54 PRO CG C 27.75 0.50 1 557 54 PRO CD C 51.23 0.50 1 558 55 VAL H H 9.24 0.03 1 559 55 VAL HA H 5.32 0.03 1 560 55 VAL HB H 2.08 0.03 1 561 55 VAL HG1 H 1.14 0.03 2 562 55 VAL HG2 H 0.93 0.03 2 563 55 VAL C C 172.80 0.50 1 564 55 VAL CA C 58.85 0.50 1 565 55 VAL CB C 35.56 0.50 1 566 55 VAL CG1 C 22.83 0.50 2 567 55 VAL CG2 C 20.21 0.50 2 568 55 VAL N N 121.81 0.25 1 569 56 GLU H H 8.67 0.03 1 570 56 GLU HA H 5.17 0.03 1 571 56 GLU HB3 H 1.95 0.03 2 572 56 GLU HB2 H 1.83 0.03 2 573 56 GLU HG3 H 2.08 0.03 2 574 56 GLU HG2 H 1.93 0.03 2 575 56 GLU C C 176.08 0.50 1 576 56 GLU CA C 54.57 0.50 1 577 56 GLU CB C 31.69 0.50 1 578 56 GLU CG C 36.55 0.50 1 579 56 GLU CD C 182.26 0.50 1 580 56 GLU N N 125.67 0.25 1 581 57 ILE H H 10.02 0.03 1 582 57 ILE HA H 4.81 0.03 1 583 57 ILE HB H 1.60 0.03 1 584 57 ILE HG13 H 1.33 0.03 2 585 57 ILE HG12 H 0.45 0.03 2 586 57 ILE HG2 H 0.60 0.03 1 587 57 ILE HD1 H 0.04 0.03 1 588 57 ILE C C 174.24 0.50 1 589 57 ILE CA C 60.84 0.50 1 590 57 ILE CB C 40.38 0.50 1 591 57 ILE CG1 C 28.54 0.50 1 592 57 ILE CG2 C 18.50 0.50 1 593 57 ILE CD1 C 15.79 0.50 1 594 57 ILE N N 130.86 0.25 1 595 58 THR H H 9.45 0.03 1 596 58 THR HA H 4.57 0.03 1 597 58 THR HB H 3.92 0.03 1 598 58 THR HG2 H 0.64 0.03 1 599 58 THR C C 171.86 0.50 1 600 58 THR CA C 63.11 0.50 1 601 58 THR CB C 69.34 0.50 1 602 58 THR CG2 C 22.10 0.50 1 603 58 THR N N 125.86 0.25 1 604 59 ILE H H 8.77 0.03 1 605 59 ILE HA H 4.70 0.03 1 606 59 ILE HB H 1.40 0.03 1 607 59 ILE HG13 H 1.42 0.03 2 608 59 ILE HG12 H 0.83 0.03 2 609 59 ILE HG2 H 1.01 0.03 1 610 59 ILE HD1 H 0.69 0.03 1 611 59 ILE C C 175.04 0.50 1 612 59 ILE CA C 59.79 0.50 1 613 59 ILE CB C 39.35 0.50 1 614 59 ILE CG1 C 28.28 0.50 1 615 59 ILE CG2 C 17.47 0.50 1 616 59 ILE CD1 C 14.53 0.50 1 617 59 ILE N N 124.86 0.25 1 618 60 TYR H H 8.70 0.03 1 619 60 TYR HA H 5.37 0.03 1 620 60 TYR HB2 H 3.00 0.03 1 621 60 TYR HB3 H 3.18 0.03 1 622 60 TYR HD1 H 6.98 0.03 3 623 60 TYR HE1 H 6.77 0.03 3 624 60 TYR C C 178.12 0.50 1 625 60 TYR CA C 57.47 0.50 1 626 60 TYR CB C 40.28 0.50 1 627 60 TYR CD1 C 133.61 0.50 3 628 60 TYR CE1 C 117.91 0.50 3 629 60 TYR N N 125.73 0.25 1 630 61 ALA H H 8.89 0.03 1 631 61 ALA HA H 4.12 0.03 1 632 61 ALA HB H 1.53 0.03 1 633 61 ALA C C 176.86 0.50 1 634 61 ALA CA C 54.74 0.50 1 635 61 ALA CB C 18.61 0.50 1 636 61 ALA N N 122.27 0.25 1 637 62 ASP H H 7.79 0.03 1 638 62 ASP HA H 4.63 0.03 1 639 62 ASP HB3 H 3.16 0.03 2 640 62 ASP HB2 H 2.65 0.03 2 641 62 ASP C C 176.09 0.50 1 642 62 ASP CA C 53.21 0.50 1 643 62 ASP CB C 39.30 0.50 1 644 62 ASP N N 115.27 0.25 1 645 63 ARG H H 8.49 0.03 1 646 63 ARG HA H 3.83 0.03 1 647 63 ARG HB2 H 2.41 0.03 1 648 63 ARG HB3 H 2.18 0.03 1 649 63 ARG HG3 H 1.80 0.03 2 650 63 ARG HG2 H 1.72 0.03 2 651 63 ARG HD3 H 3.36 0.03 2 652 63 ARG HE H 7.16 0.03 1 653 63 ARG C C 174.65 0.50 1 654 63 ARG CA C 58.98 0.50 1 655 63 ARG CB C 26.73 0.50 1 656 63 ARG CG C 27.89 0.50 1 657 63 ARG CD C 43.50 0.50 1 658 63 ARG N N 112.23 0.25 1 659 63 ARG NE N 85.35 0.25 1 660 64 SER H H 8.07 0.03 1 661 64 SER HA H 4.47 0.03 1 662 64 SER HB2 H 3.89 0.03 1 663 64 SER HB3 H 4.07 0.03 1 664 64 SER C C 171.66 0.50 1 665 64 SER CA C 58.88 0.50 1 666 64 SER CB C 64.82 0.50 1 667 64 SER N N 114.23 0.25 1 668 65 PHE H H 7.93 0.03 1 669 65 PHE HA H 6.41 0.03 1 670 65 PHE HB2 H 3.19 0.03 1 671 65 PHE HB3 H 2.84 0.03 1 672 65 PHE HD1 H 7.23 0.03 3 673 65 PHE C C 175.01 0.50 1 674 65 PHE CA C 56.13 0.50 1 675 65 PHE CB C 43.30 0.50 1 676 65 PHE CD1 C 132.08 0.50 3 677 65 PHE N N 111.19 0.25 1 678 66 THR H H 9.36 0.03 1 679 66 THR HA H 4.84 0.03 1 680 66 THR HB H 4.49 0.03 1 681 66 THR HG2 H 1.37 0.03 1 682 66 THR C C 172.76 0.50 1 683 66 THR CA C 60.42 0.50 1 684 66 THR CB C 72.55 0.50 1 685 66 THR CG2 C 22.07 0.50 1 686 66 THR N N 111.85 0.25 1 687 67 PHE H H 8.98 0.03 1 688 67 PHE HA H 6.06 0.03 1 689 67 PHE HB3 H 3.23 0.03 2 690 67 PHE HB2 H 3.12 0.03 2 691 67 PHE HD1 H 7.65 0.03 3 692 67 PHE HZ H 7.23 0.03 1 693 67 PHE C C 172.45 0.50 1 694 67 PHE CA C 56.21 0.50 1 695 67 PHE CB C 43.38 0.50 1 696 67 PHE CD1 C 131.13 0.50 3 697 67 PHE CZ C 129.27 0.50 1 698 67 PHE N N 116.15 0.25 1 699 68 VAL H H 8.58 0.03 1 700 68 VAL HA H 4.67 0.03 1 701 68 VAL HB H 2.14 0.03 1 702 68 VAL HG1 H 1.02 0.03 2 703 68 VAL HG2 H 1.00 0.03 2 704 68 VAL C C 175.15 0.50 1 705 68 VAL CA C 60.00 0.50 1 706 68 VAL CB C 35.68 0.50 1 707 68 VAL CG1 C 21.05 0.50 2 708 68 VAL CG2 C 20.01 0.50 2 709 68 VAL N N 116.49 0.25 1 710 69 THR H H 8.72 0.03 1 711 69 THR HA H 5.20 0.03 1 712 69 THR HB H 4.25 0.03 1 713 69 THR HG2 H 1.32 0.03 1 714 69 THR C C 173.85 0.50 1 715 69 THR CA C 59.86 0.50 1 716 69 THR CB C 69.84 0.50 1 717 69 THR CG2 C 21.58 0.50 1 718 69 THR N N 115.95 0.25 1 719 70 LYS H H 8.19 0.03 1 720 70 LYS HA H 4.79 0.03 1 721 70 LYS HB2 H 1.64 0.03 1 722 70 LYS HB3 H 2.04 0.03 1 723 70 LYS HG3 H 1.47 0.03 2 724 70 LYS HG2 H 1.38 0.03 2 725 70 LYS HD3 H 1.66 0.03 2 726 70 LYS HE3 H 2.92 0.03 2 727 70 LYS C C 175.46 0.50 1 728 70 LYS CA C 54.15 0.50 1 729 70 LYS CB C 33.21 0.50 1 730 70 LYS CG C 24.36 0.50 1 731 70 LYS CD C 28.35 0.50 1 732 70 LYS CE C 42.25 0.50 1 733 70 LYS N N 121.78 0.25 1 734 71 THR H H 8.23 0.03 1 735 71 THR HA H 4.61 0.03 1 736 71 THR HB H 4.28 0.03 1 737 71 THR HG2 H 1.45 0.03 1 738 71 THR C C 172.33 0.50 1 739 71 THR CA C 60.11 0.50 1 740 71 THR CB C 69.21 0.50 1 741 71 THR CG2 C 22.52 0.50 1 742 71 THR N N 113.91 0.25 1 743 73 PRO HA H 4.47 0.03 1 744 73 PRO HB3 H 2.53 0.03 2 745 73 PRO HB2 H 2.02 0.03 2 746 73 PRO HG3 H 2.10 0.03 2 747 73 PRO HD3 H 3.85 0.03 2 748 73 PRO HD2 H 3.57 0.03 2 749 73 PRO C C 176.79 0.50 1 750 73 PRO CA C 62.68 0.50 1 751 73 PRO CB C 32.24 0.50 1 752 73 PRO CG C 27.73 0.50 1 753 73 PRO CD C 50.35 0.50 1 754 74 ALA H H 9.36 0.03 1 755 74 ALA HA H 3.86 0.03 1 756 74 ALA HB H 1.39 0.03 1 757 74 ALA C C 178.31 0.50 1 758 74 ALA CA C 55.43 0.50 1 759 74 ALA CB C 17.58 0.50 1 760 74 ALA N N 123.95 0.25 1 761 75 SER H H 8.67 0.03 1 762 75 SER HA H 3.95 0.03 1 763 75 SER HB3 H 3.98 0.03 2 764 75 SER HB2 H 3.87 0.03 2 765 75 SER C C 175.40 0.50 1 766 75 SER CA C 61.56 0.50 1 767 75 SER CB C 61.42 0.50 1 768 75 SER N N 110.13 0.25 1 769 76 TYR H H 7.03 0.03 1 770 76 TYR HA H 4.17 0.03 1 771 76 TYR HB2 H 3.28 0.03 1 772 76 TYR HB3 H 3.09 0.03 1 773 76 TYR HD1 H 7.06 0.03 3 774 76 TYR HE1 H 6.88 0.03 3 775 76 TYR C C 176.41 0.50 1 776 76 TYR CA C 60.88 0.50 1 777 76 TYR CB C 38.17 0.50 1 778 76 TYR CD1 C 133.15 0.50 3 779 76 TYR CE1 C 117.97 0.50 3 780 76 TYR N N 121.60 0.25 1 781 77 LEU H H 7.55 0.03 1 782 77 LEU HA H 3.83 0.03 1 783 77 LEU HB2 H 1.94 0.03 1 784 77 LEU HB3 H 1.43 0.03 1 785 77 LEU HG H 1.88 0.03 2 786 77 LEU HD1 H 1.01 0.03 2 787 77 LEU HD2 H 0.93 0.03 2 788 77 LEU C C 179.98 0.50 1 789 77 LEU CA C 57.58 0.50 1 790 77 LEU CB C 42.12 0.50 1 791 77 LEU CG C 27.27 0.50 1 792 77 LEU CD1 C 22.17 0.50 2 793 77 LEU CD2 C 26.30 0.50 2 794 77 LEU N N 117.88 0.25 1 795 78 ILE H H 8.75 0.03 1 796 78 ILE HA H 3.37 0.03 1 797 78 ILE HB H 1.74 0.03 1 798 78 ILE HG13 H 1.87 0.03 2 799 78 ILE HG12 H 0.58 0.03 2 800 78 ILE HG2 H 0.77 0.03 1 801 78 ILE HD1 H 0.76 0.03 1 802 78 ILE C C 176.26 0.50 1 803 78 ILE CA C 65.51 0.50 1 804 78 ILE CB C 38.28 0.50 1 805 78 ILE CG1 C 29.90 0.50 1 806 78 ILE CG2 C 17.40 0.50 1 807 78 ILE CD1 C 14.10 0.50 1 808 78 ILE N N 119.98 0.25 1 809 79 ARG H H 7.85 0.03 1 810 79 ARG HA H 3.62 0.03 1 811 79 ARG HB2 H 1.69 0.03 1 812 79 ARG HB3 H 1.87 0.03 1 813 79 ARG HG3 H 1.35 0.03 2 814 79 ARG HD3 H 3.25 0.03 2 815 79 ARG HD2 H 3.13 0.03 2 816 79 ARG C C 178.13 0.50 1 817 79 ARG CA C 60.78 0.50 1 818 79 ARG CB C 30.17 0.50 1 819 79 ARG CG C 28.94 0.50 1 820 79 ARG CD C 43.12 0.50 1 821 79 ARG N N 117.67 0.25 1 822 80 LYS H H 8.23 0.03 1 823 80 LYS HA H 3.93 0.03 1 824 80 LYS HB3 H 1.67 0.03 2 825 80 LYS HB2 H 1.38 0.03 2 826 80 LYS HG3 H 1.25 0.03 2 827 80 LYS HD3 H 1.62 0.03 2 828 80 LYS HE3 H 2.97 0.03 2 829 80 LYS C C 179.58 0.50 1 830 80 LYS CA C 58.67 0.50 1 831 80 LYS CB C 32.04 0.50 1 832 80 LYS CG C 23.97 0.50 1 833 80 LYS CD C 28.92 0.50 1 834 80 LYS CE C 41.49 0.50 1 835 80 LYS N N 118.47 0.25 1 836 81 ALA H H 7.88 0.03 1 837 81 ALA HA H 4.10 0.03 1 838 81 ALA HB H 1.46 0.03 1 839 81 ALA C C 177.87 0.50 1 840 81 ALA CA C 54.85 0.50 1 841 81 ALA CB C 18.05 0.50 1 842 81 ALA N N 122.89 0.25 1 843 82 ALA H H 7.97 0.03 1 844 82 ALA HA H 4.52 0.03 1 845 82 ALA HB H 1.27 0.03 1 846 82 ALA C C 176.90 0.50 1 847 82 ALA CA C 51.60 0.50 1 848 82 ALA CB C 19.98 0.50 1 849 82 ALA N N 116.12 0.25 1 850 83 GLY H H 7.72 0.03 1 851 83 GLY HA3 H 4.03 0.03 2 852 83 GLY C C 174.63 0.50 1 853 83 GLY CA C 46.35 0.50 1 854 83 GLY N N 106.15 0.25 1 855 84 LEU H H 8.06 0.03 1 856 84 LEU HA H 4.35 0.03 1 857 84 LEU HB2 H 1.50 0.03 1 858 84 LEU HB3 H 1.64 0.03 1 859 84 LEU HG H 1.51 0.03 2 860 84 LEU HD1 H 0.83 0.03 2 861 84 LEU HD2 H 0.80 0.03 2 862 84 LEU C C 176.75 0.50 1 863 84 LEU CA C 54.59 0.50 1 864 84 LEU CB C 42.55 0.50 1 865 84 LEU CG C 26.65 0.50 1 866 84 LEU CD1 C 25.38 0.50 2 867 84 LEU CD2 C 22.19 0.50 2 868 84 LEU N N 117.44 0.25 1 869 85 GLU H H 8.09 0.03 1 870 85 GLU HA H 4.34 0.03 1 871 85 GLU HB3 H 2.06 0.03 2 872 85 GLU HB2 H 1.75 0.03 2 873 85 GLU HG3 H 2.13 0.03 2 874 85 GLU HG2 H 2.07 0.03 2 875 85 GLU C C 175.85 0.50 1 876 85 GLU CA C 55.73 0.50 1 877 85 GLU CB C 30.32 0.50 1 878 85 GLU CG C 35.93 0.50 1 879 85 GLU CD C 182.86 0.50 1 880 85 GLU N N 119.69 0.25 1 881 86 LYS H H 8.42 0.03 1 882 86 LYS HA H 4.24 0.03 1 883 86 LYS HB3 H 1.83 0.03 2 884 86 LYS HG3 H 1.45 0.03 2 885 86 LYS HD3 H 1.70 0.03 2 886 86 LYS HE3 H 3.02 0.03 2 887 86 LYS C C 176.71 0.50 1 888 86 LYS CA C 57.01 0.50 1 889 86 LYS CB C 32.60 0.50 1 890 86 LYS CG C 24.50 0.50 1 891 86 LYS CD C 29.01 0.50 1 892 86 LYS CE C 42.21 0.50 1 893 86 LYS N N 121.93 0.25 1 894 87 GLY H H 8.42 0.03 1 895 87 GLY HA3 H 4.01 0.03 2 896 87 GLY HA2 H 3.92 0.03 2 897 87 GLY C C 173.25 0.50 1 898 87 GLY CA C 45.11 0.50 1 899 87 GLY N N 109.84 0.25 1 900 88 ALA H H 8.10 0.03 1 901 88 ALA HA H 4.31 0.03 1 902 88 ALA HB H 1.34 0.03 1 903 88 ALA C C 176.96 0.50 1 904 88 ALA CA C 52.17 0.50 1 905 88 ALA CB C 19.28 0.50 1 906 88 ALA N N 122.92 0.25 1 907 89 HIS H H 8.35 0.03 1 908 89 HIS HA H 4.65 0.03 1 909 89 HIS HB3 H 3.16 0.03 2 910 89 HIS HB2 H 3.12 0.03 2 911 89 HIS HD2 H 7.13 0.03 1 912 89 HIS HE1 H 8.14 0.03 1 913 89 HIS C C 174.34 0.50 1 914 89 HIS CA C 55.77 0.50 1 915 89 HIS CB C 30.34 0.50 1 916 89 HIS CD2 C 119.82 0.50 1 917 89 HIS CE1 C 137.55 0.50 1 918 89 HIS N N 118.21 0.25 1 919 90 LYS H H 8.30 0.03 1 920 90 LYS HA H 4.61 0.03 1 921 90 LYS HB3 H 1.82 0.03 2 922 90 LYS HB2 H 1.74 0.03 2 923 90 LYS HG3 H 1.45 0.03 2 924 90 LYS C C 173.72 0.50 1 925 90 LYS CA C 53.88 0.50 1 926 90 LYS CB C 32.61 0.50 1 927 90 LYS CG C 24.69 0.50 1 928 90 LYS N N 124.04 0.25 1 929 91 PRO HA H 4.43 0.03 1 930 91 PRO HB3 H 2.32 0.03 2 931 91 PRO HB2 H 1.96 0.03 2 932 91 PRO HG3 H 2.02 0.03 2 933 91 PRO HD3 H 3.78 0.03 2 934 91 PRO HD2 H 3.64 0.03 2 935 91 PRO C C 177.01 0.50 1 936 91 PRO CA C 63.34 0.50 1 937 91 PRO CB C 32.03 0.50 1 938 91 PRO CG C 27.25 0.50 1 939 91 PRO CD C 50.49 0.50 1 940 92 GLY H H 8.57 0.03 1 941 92 GLY HA3 H 4.08 0.03 2 942 92 GLY HA2 H 3.98 0.03 2 943 92 GLY C C 174.00 0.50 1 944 92 GLY CA C 45.30 0.50 1 945 92 GLY N N 109.42 0.25 1 946 93 ARG H H 8.23 0.03 1 947 93 ARG HA H 4.36 0.03 1 948 93 ARG HB3 H 1.93 0.03 2 949 93 ARG HB2 H 1.80 0.03 2 950 93 ARG HG3 H 1.64 0.03 2 951 93 ARG HD3 H 3.22 0.03 2 952 93 ARG C C 176.10 0.50 1 953 93 ARG CA C 56.14 0.50 1 954 93 ARG CB C 30.46 0.50 1 955 93 ARG CG C 26.81 0.50 1 956 93 ARG CD C 42.95 0.50 1 957 93 ARG N N 119.86 0.25 1 958 94 GLU H H 8.53 0.03 1 959 94 GLU HA H 4.27 0.03 1 960 94 GLU HB3 H 2.07 0.03 2 961 94 GLU HB2 H 1.96 0.03 2 962 94 GLU HG3 H 2.29 0.03 2 963 94 GLU C C 175.91 0.50 1 964 94 GLU CA C 56.80 0.50 1 965 94 GLU CB C 30.12 0.50 1 966 94 GLU CG C 36.21 0.50 1 967 94 GLU CD C 183.66 0.50 1 968 94 GLU N N 120.45 0.25 1 969 95 LYS H H 8.33 0.03 1 970 95 LYS HA H 4.37 0.03 1 971 95 LYS HB3 H 1.81 0.03 2 972 95 LYS HG3 H 1.43 0.03 2 973 95 LYS HD3 H 1.68 0.03 2 974 95 LYS HE3 H 3.00 0.03 2 975 95 LYS C C 175.79 0.50 1 976 95 LYS CA C 56.01 0.50 1 977 95 LYS CB C 32.98 0.50 1 978 95 LYS CG C 24.60 0.50 1 979 95 LYS CD C 28.98 0.50 1 980 95 LYS CE C 42.37 0.50 1 981 95 LYS N N 120.73 0.25 1 982 96 VAL H H 8.13 0.03 1 983 96 VAL HA H 4.22 0.03 1 984 96 VAL HB H 2.09 0.03 1 985 96 VAL HG1 H 0.97 0.03 2 986 96 VAL C C 176.33 0.50 1 987 96 VAL CA C 62.37 0.50 1 988 96 VAL CB C 32.69 0.50 1 989 96 VAL CG1 C 20.84 0.50 2 990 96 VAL N N 120.19 0.25 1 991 97 GLY H H 8.90 0.03 1 992 97 GLY HA3 H 4.08 0.03 2 993 97 GLY HA2 H 3.90 0.03 2 994 97 GLY C C 171.78 0.50 1 995 97 GLY CA C 45.39 0.50 1 996 97 GLY N N 110.24 0.25 1 997 98 ARG H H 8.22 0.03 1 998 98 ARG HA H 5.49 0.03 1 999 98 ARG HB3 H 1.73 0.03 2 1000 98 ARG HG3 H 1.52 0.03 2 1001 98 ARG HD3 H 3.12 0.03 2 1002 98 ARG HD2 H 3.08 0.03 2 1003 98 ARG HE H 7.23 0.03 1 1004 98 ARG C C 173.86 0.50 1 1005 98 ARG CA C 54.53 0.50 1 1006 98 ARG CB C 33.96 0.50 1 1007 98 ARG CG C 26.84 0.50 1 1008 98 ARG CD C 43.72 0.50 1 1009 98 ARG N N 121.02 0.25 1 1010 98 ARG NE N 84.22 0.25 1 1011 99 ILE H H 8.97 0.03 1 1012 99 ILE HA H 4.97 0.03 1 1013 99 ILE HB H 1.70 0.03 1 1014 99 ILE HG13 H 1.40 0.03 2 1015 99 ILE HG12 H 1.11 0.03 2 1016 99 ILE HG2 H 0.71 0.03 1 1017 99 ILE HD1 H 0.56 0.03 1 1018 99 ILE C C 173.55 0.50 1 1019 99 ILE CA C 58.84 0.50 1 1020 99 ILE CB C 42.26 0.50 1 1021 99 ILE CG1 C 25.70 0.50 1 1022 99 ILE CG2 C 17.56 0.50 1 1023 99 ILE CD1 C 14.38 0.50 1 1024 99 ILE N N 117.06 0.25 1 1025 100 THR H H 9.03 0.03 1 1026 100 THR HA H 5.15 0.03 1 1027 100 THR HB H 4.90 0.03 1 1028 100 THR HG2 H 1.26 0.03 1 1029 100 THR C C 176.54 0.50 1 1030 100 THR CA C 60.08 0.50 1 1031 100 THR CB C 71.39 0.50 1 1032 100 THR CG2 C 21.60 0.50 1 1033 100 THR N N 113.16 0.25 1 1034 101 TRP H H 8.58 0.03 1 1035 101 TRP HA H 4.34 0.03 1 1036 101 TRP HB3 H 3.17 0.03 2 1037 101 TRP HB2 H 3.03 0.03 2 1038 101 TRP HD1 H 7.21 0.03 1 1039 101 TRP HE1 H 10.45 0.03 1 1040 101 TRP HE3 H 7.18 0.03 1 1041 101 TRP HZ2 H 7.50 0.03 1 1042 101 TRP HZ3 H 6.90 0.03 1 1043 101 TRP HH2 H 6.92 0.03 1 1044 101 TRP C C 176.28 0.50 1 1045 101 TRP CA C 59.55 0.50 1 1046 101 TRP CB C 29.70 0.50 1 1047 101 TRP CD1 C 127.10 0.50 1 1048 101 TRP CE3 C 119.06 0.50 1 1049 101 TRP CZ2 C 114.90 0.50 1 1050 101 TRP CZ3 C 120.95 0.50 1 1051 101 TRP CH2 C 123.84 0.50 1 1052 101 TRP N N 121.78 0.25 1 1053 101 TRP NE1 N 129.16 0.25 1 1054 102 GLU H H 8.56 0.03 1 1055 102 GLU HA H 3.85 0.03 1 1056 102 GLU HB2 H 2.08 0.03 1 1057 102 GLU HB3 H 2.00 0.03 1 1058 102 GLU HG3 H 2.41 0.03 2 1059 102 GLU HG2 H 2.39 0.03 2 1060 102 GLU C C 179.41 0.50 1 1061 102 GLU CA C 60.74 0.50 1 1062 102 GLU CB C 28.90 0.50 1 1063 102 GLU CG C 37.09 0.50 1 1064 102 GLU CD C 183.84 0.50 1 1065 102 GLU N N 115.79 0.25 1 1066 103 GLN H H 7.74 0.03 1 1067 103 GLN HA H 4.05 0.03 1 1068 103 GLN HB2 H 2.65 0.03 1 1069 103 GLN HB3 H 1.73 0.03 1 1070 103 GLN HG3 H 2.50 0.03 2 1071 103 GLN HG2 H 2.36 0.03 2 1072 103 GLN HE21 H 7.96 0.03 2 1073 103 GLN HE22 H 6.70 0.03 2 1074 103 GLN C C 178.64 0.50 1 1075 103 GLN CA C 59.10 0.50 1 1076 103 GLN CB C 29.44 0.50 1 1077 103 GLN CG C 35.35 0.50 1 1078 103 GLN CD C 180.04 0.50 1 1079 103 GLN N N 118.59 0.25 1 1080 103 GLN NE2 N 112.86 0.25 1 1081 104 VAL H H 8.13 0.03 1 1082 104 VAL HA H 3.13 0.03 1 1083 104 VAL HB H 2.00 0.03 1 1084 104 VAL HG1 H 0.86 0.03 2 1085 104 VAL HG2 H 0.36 0.03 2 1086 104 VAL C C 177.17 0.50 1 1087 104 VAL CA C 67.19 0.50 1 1088 104 VAL CB C 29.96 0.50 1 1089 104 VAL CG1 C 23.51 0.50 2 1090 104 VAL CG2 C 22.16 0.50 2 1091 104 VAL N N 121.06 0.25 1 1092 105 LEU H H 8.17 0.03 1 1093 105 LEU HA H 3.54 0.03 1 1094 105 LEU HB2 H 1.77 0.03 1 1095 105 LEU HB3 H 1.17 0.03 1 1096 105 LEU HG H 0.93 0.03 2 1097 105 LEU HD1 H 0.79 0.03 2 1098 105 LEU HD2 H 0.56 0.03 2 1099 105 LEU C C 178.58 0.50 1 1100 105 LEU CA C 57.86 0.50 1 1101 105 LEU CB C 41.88 0.50 1 1102 105 LEU CG C 26.28 0.50 1 1103 105 LEU CD1 C 25.52 0.50 2 1104 105 LEU CD2 C 22.24 0.50 2 1105 105 LEU N N 118.76 0.25 1 1106 106 GLU H H 7.49 0.03 1 1107 106 GLU HA H 3.95 0.03 1 1108 106 GLU HB3 H 2.13 0.03 2 1109 106 GLU HG3 H 2.38 0.03 2 1110 106 GLU HG2 H 2.24 0.03 2 1111 106 GLU C C 179.28 0.50 1 1112 106 GLU CA C 59.28 0.50 1 1113 106 GLU CB C 29.55 0.50 1 1114 106 GLU CG C 35.87 0.50 1 1115 106 GLU CD C 183.26 0.50 1 1116 106 GLU N N 118.09 0.25 1 1117 107 ILE H H 7.91 0.03 1 1118 107 ILE HA H 3.66 0.03 1 1119 107 ILE HB H 1.77 0.03 1 1120 107 ILE HG13 H 1.97 0.03 2 1121 107 ILE HG12 H 0.82 0.03 2 1122 107 ILE HG2 H 0.79 0.03 1 1123 107 ILE HD1 H 0.55 0.03 1 1124 107 ILE C C 177.18 0.50 1 1125 107 ILE CA C 65.33 0.50 1 1126 107 ILE CB C 38.18 0.50 1 1127 107 ILE CG1 C 29.02 0.50 1 1128 107 ILE CG2 C 17.59 0.50 1 1129 107 ILE CD1 C 13.35 0.50 1 1130 107 ILE N N 120.52 0.25 1 1131 108 ALA H H 8.93 0.03 1 1132 108 ALA HA H 3.54 0.03 1 1133 108 ALA HB H 1.21 0.03 1 1134 108 ALA C C 178.07 0.50 1 1135 108 ALA CA C 55.56 0.50 1 1136 108 ALA CB C 17.25 0.50 1 1137 108 ALA N N 121.67 0.25 1 1138 109 LYS H H 8.05 0.03 1 1139 109 LYS HA H 3.87 0.03 1 1140 109 LYS HB3 H 1.89 0.03 2 1141 109 LYS HG3 H 1.67 0.03 2 1142 109 LYS HG2 H 1.44 0.03 2 1143 109 LYS HD3 H 1.71 0.03 2 1144 109 LYS HE3 H 2.94 0.03 2 1145 109 LYS HE2 H 2.86 0.03 2 1146 109 LYS C C 178.78 0.50 1 1147 109 LYS CA C 59.81 0.50 1 1148 109 LYS CB C 32.66 0.50 1 1149 109 LYS CG C 25.76 0.50 1 1150 109 LYS CD C 29.61 0.50 1 1151 109 LYS CE C 42.10 0.50 1 1152 109 LYS N N 115.00 0.25 1 1153 110 GLN H H 7.44 0.03 1 1154 110 GLN HA H 4.13 0.03 1 1155 110 GLN HB2 H 2.27 0.03 1 1156 110 GLN HB3 H 2.10 0.03 1 1157 110 GLN HG3 H 2.58 0.03 2 1158 110 GLN HG2 H 2.38 0.03 2 1159 110 GLN HE21 H 7.23 0.03 2 1160 110 GLN HE22 H 6.71 0.03 2 1161 110 GLN C C 177.56 0.50 1 1162 110 GLN CA C 58.12 0.50 1 1163 110 GLN CB C 29.46 0.50 1 1164 110 GLN CG C 34.35 0.50 1 1165 110 GLN CD C 178.96 0.50 1 1166 110 GLN N N 115.39 0.25 1 1167 110 GLN NE2 N 109.39 0.25 1 1168 111 LYS H H 8.04 0.03 1 1169 111 LYS HA H 4.55 0.03 1 1170 111 LYS HB2 H 1.74 0.03 1 1171 111 LYS HB3 H 2.02 0.03 1 1172 111 LYS C C 176.21 0.50 1 1173 111 LYS CA C 53.14 0.50 1 1174 111 LYS CB C 30.55 0.50 1 1175 111 LYS CG C 23.30 0.50 1 1176 111 LYS CD C 25.94 0.50 1 1177 111 LYS N N 113.25 0.25 1 1178 112 MET H H 7.75 0.03 1 1179 112 MET HA H 4.02 0.03 1 1180 112 MET HB3 H 2.28 0.03 2 1181 112 MET HG3 H 2.69 0.03 2 1182 112 MET HG2 H 2.51 0.03 2 1183 112 MET HE H 1.96 0.03 1 1184 112 MET C C 174.06 0.50 1 1185 112 MET CA C 61.68 0.50 1 1186 112 MET CB C 30.91 0.50 1 1187 112 MET CG C 32.80 0.50 1 1188 112 MET CE C 16.58 0.50 1 1189 112 MET N N 120.84 0.25 1 1190 113 PRO HA H 4.45 0.03 1 1191 113 PRO HB3 H 2.39 0.03 2 1192 113 PRO HB2 H 1.82 0.03 2 1193 113 PRO HG3 H 2.10 0.03 2 1194 113 PRO HG2 H 2.02 0.03 2 1195 113 PRO HD3 H 3.68 0.03 2 1196 113 PRO HD2 H 3.53 0.03 2 1197 113 PRO C C 178.34 0.50 1 1198 113 PRO CA C 65.90 0.50 1 1199 113 PRO CB C 31.08 0.50 1 1200 113 PRO CG C 28.14 0.50 1 1201 113 PRO CD C 50.10 0.50 1 1202 114 ASP H H 7.87 0.03 1 1203 114 ASP HA H 4.67 0.03 1 1204 114 ASP HB2 H 2.88 0.03 1 1205 114 ASP HB3 H 2.65 0.03 1 1206 114 ASP C C 176.72 0.50 1 1207 114 ASP CA C 55.26 0.50 1 1208 114 ASP CB C 41.47 0.50 1 1209 114 ASP CG C 179.51 0.50 1 1210 114 ASP N N 115.48 0.25 1 1211 115 LEU H H 7.93 0.03 1 1212 115 LEU HA H 4.39 0.03 1 1213 115 LEU HB3 H 1.76 0.03 2 1214 115 LEU HB2 H 1.51 0.03 2 1215 115 LEU HG H 0.83 0.03 2 1216 115 LEU HD1 H 0.87 0.03 2 1217 115 LEU C C 175.94 0.50 1 1218 115 LEU CA C 54.62 0.50 1 1219 115 LEU CB C 42.50 0.50 1 1220 115 LEU CG C 25.73 0.50 1 1221 115 LEU CD1 C 21.61 0.50 2 1222 115 LEU N N 119.22 0.25 1 1223 116 ASN H H 8.16 0.03 1 1224 116 ASN HA H 4.45 0.03 1 1225 116 ASN HB2 H 2.71 0.03 1 1226 116 ASN HB3 H 3.09 0.03 1 1227 116 ASN HD21 H 7.54 0.03 2 1228 116 ASN HD22 H 6.81 0.03 2 1229 116 ASN C C 173.41 0.50 1 1230 116 ASN CA C 53.71 0.50 1 1231 116 ASN CB C 37.14 0.50 1 1232 116 ASN CG C 177.99 0.50 1 1233 116 ASN N N 115.27 0.25 1 1234 116 ASN ND2 N 111.87 0.25 1 1235 117 THR H H 7.48 0.03 1 1236 117 THR HA H 4.73 0.03 1 1237 117 THR HB H 4.10 0.03 1 1238 117 THR HG2 H 1.00 0.03 1 1239 117 THR C C 172.15 0.50 1 1240 117 THR CA C 60.21 0.50 1 1241 117 THR CB C 69.21 0.50 1 1242 117 THR CG2 C 19.73 0.50 1 1243 117 THR N N 110.17 0.25 1 1244 118 THR H H 8.12 0.03 1 1245 118 THR HA H 4.54 0.03 1 1246 118 THR HB H 4.55 0.03 1 1247 118 THR HG2 H 1.18 0.03 1 1248 118 THR C C 173.49 0.50 1 1249 118 THR CA C 61.48 0.50 1 1250 118 THR CB C 68.98 0.50 1 1251 118 THR CG2 C 21.39 0.50 1 1252 118 THR N N 113.47 0.25 1 1253 119 ASP H H 8.41 0.03 1 1254 119 ASP HA H 4.76 0.03 1 1255 119 ASP HB2 H 2.97 0.03 2 1256 119 ASP HB3 H 2.58 0.03 2 1257 119 ASP C C 174.87 0.50 1 1258 119 ASP CA C 52.88 0.50 1 1259 119 ASP CB C 42.24 0.50 1 1260 119 ASP N N 124.42 0.25 1 1261 120 LEU H H 8.72 0.03 1 1262 120 LEU HA H 4.08 0.03 1 1263 120 LEU HB3 H 1.82 0.03 2 1264 120 LEU HB2 H 1.56 0.03 2 1265 120 LEU HG H 1.56 0.03 2 1266 120 LEU HD1 H 0.95 0.03 2 1267 120 LEU HD2 H 0.93 0.03 2 1268 120 LEU C C 177.53 0.50 1 1269 120 LEU CA C 58.05 0.50 1 1270 120 LEU CB C 41.71 0.50 1 1271 120 LEU CG C 26.96 0.50 1 1272 120 LEU CD1 C 25.71 0.50 2 1273 120 LEU CD2 C 23.46 0.50 2 1274 120 LEU N N 127.81 0.25 1 1275 121 GLU H H 8.10 0.03 1 1276 121 GLU HA H 4.00 0.03 1 1277 121 GLU HB3 H 2.19 0.03 2 1278 121 GLU HG3 H 2.45 0.03 2 1279 121 GLU HG2 H 2.40 0.03 2 1280 121 GLU C C 178.88 0.50 1 1281 121 GLU CA C 59.92 0.50 1 1282 121 GLU CB C 28.75 0.50 1 1283 121 GLU CG C 36.63 0.50 1 1284 121 GLU CD C 183.30 0.50 1 1285 121 GLU N N 117.13 0.25 1 1286 122 ALA H H 7.77 0.03 1 1287 122 ALA HA H 4.11 0.03 1 1288 122 ALA HB H 1.56 0.03 1 1289 122 ALA C C 180.76 0.50 1 1290 122 ALA CA C 54.76 0.50 1 1291 122 ALA CB C 17.90 0.50 1 1292 122 ALA N N 121.91 0.25 1 1293 123 ALA H H 8.44 0.03 1 1294 123 ALA HA H 4.11 0.03 1 1295 123 ALA HB H 1.40 0.03 1 1296 123 ALA C C 178.60 0.50 1 1297 123 ALA CA C 54.81 0.50 1 1298 123 ALA CB C 18.79 0.50 1 1299 123 ALA N N 121.37 0.25 1 1300 124 ALA H H 8.93 0.03 1 1301 124 ALA HA H 3.54 0.03 1 1302 124 ALA HB H 1.18 0.03 1 1303 124 ALA C C 178.67 0.50 1 1304 124 ALA CA C 55.26 0.50 1 1305 124 ALA CB C 18.39 0.50 1 1306 124 ALA N N 120.87 0.25 1 1307 125 ARG H H 8.08 0.03 1 1308 125 ARG HA H 4.20 0.03 1 1309 125 ARG HB2 H 2.17 0.03 1 1310 125 ARG HB3 H 2.01 0.03 1 1311 125 ARG HG3 H 1.81 0.03 2 1312 125 ARG HD3 H 3.35 0.03 2 1313 125 ARG HD2 H 3.27 0.03 2 1314 125 ARG HE H 7.54 0.03 1 1315 125 ARG C C 180.08 0.50 1 1316 125 ARG CA C 60.18 0.50 1 1317 125 ARG CB C 29.85 0.50 1 1318 125 ARG CG C 28.51 0.50 1 1319 125 ARG CD C 43.42 0.50 1 1320 125 ARG N N 116.44 0.25 1 1321 125 ARG NE N 83.96 0.25 1 1322 126 MET H H 7.96 0.03 1 1323 126 MET HA H 4.23 0.03 1 1324 126 MET HB2 H 2.23 0.03 1 1325 126 MET HB3 H 2.45 0.03 1 1326 126 MET HG3 H 2.86 0.03 2 1327 126 MET HG2 H 2.63 0.03 2 1328 126 MET HE H 2.13 0.03 1 1329 126 MET C C 179.06 0.50 1 1330 126 MET CA C 59.38 0.50 1 1331 126 MET CB C 32.43 0.50 1 1332 126 MET CG C 32.40 0.50 1 1333 126 MET CE C 17.51 0.50 1 1334 126 MET N N 120.48 0.25 1 1335 127 ILE H H 8.37 0.03 1 1336 127 ILE HA H 3.73 0.03 1 1337 127 ILE HB H 2.17 0.03 1 1338 127 ILE HG13 H 1.91 0.03 2 1339 127 ILE HG12 H 1.00 0.03 2 1340 127 ILE HG2 H 0.81 0.03 1 1341 127 ILE HD1 H 0.66 0.03 1 1342 127 ILE C C 177.54 0.50 1 1343 127 ILE CA C 61.67 0.50 1 1344 127 ILE CB C 34.56 0.50 1 1345 127 ILE CG1 C 26.04 0.50 1 1346 127 ILE CG2 C 17.44 0.50 1 1347 127 ILE CD1 C 9.24 0.50 1 1348 127 ILE N N 121.21 0.25 1 1349 128 ALA H H 9.07 0.03 1 1350 128 ALA HA H 3.97 0.03 1 1351 128 ALA HB H 1.77 0.03 1 1352 128 ALA C C 179.32 0.50 1 1353 128 ALA CA C 55.40 0.50 1 1354 128 ALA CB C 18.28 0.50 1 1355 128 ALA N N 122.22 0.25 1 1356 129 GLY H H 8.22 0.03 1 1357 129 GLY HA3 H 4.03 0.03 2 1358 129 GLY HA2 H 3.93 0.03 2 1359 129 GLY C C 176.79 0.50 1 1360 129 GLY CA C 47.06 0.50 1 1361 129 GLY N N 104.99 0.25 1 1362 130 SER H H 8.19 0.03 1 1363 130 SER HA H 4.26 0.03 1 1364 130 SER HB3 H 4.00 0.03 2 1365 130 SER HB2 H 3.80 0.03 2 1366 130 SER C C 176.53 0.50 1 1367 130 SER CA C 62.15 0.50 1 1368 130 SER CB C 62.24 0.50 1 1369 130 SER N N 119.97 0.25 1 1370 131 ALA H H 8.59 0.03 1 1371 131 ALA HA H 4.01 0.03 1 1372 131 ALA HB H 1.30 0.03 1 1373 131 ALA C C 178.91 0.50 1 1374 131 ALA CA C 55.53 0.50 1 1375 131 ALA CB C 16.92 0.50 1 1376 131 ALA N N 124.02 0.25 1 1377 132 ARG H H 8.45 0.03 1 1378 132 ARG HA H 4.35 0.03 1 1379 132 ARG HB3 H 2.04 0.03 2 1380 132 ARG HB2 H 1.98 0.03 2 1381 132 ARG HG3 H 2.04 0.03 2 1382 132 ARG HD3 H 3.31 0.03 2 1383 132 ARG C C 181.07 0.50 1 1384 132 ARG CA C 59.73 0.50 1 1385 132 ARG CB C 29.49 0.50 1 1386 132 ARG CG C 28.16 0.50 1 1387 132 ARG CD C 43.18 0.50 1 1388 132 ARG N N 118.20 0.25 1 1389 133 SER H H 8.18 0.03 1 1390 133 SER HA H 4.35 0.03 1 1391 133 SER HB3 H 4.11 0.03 2 1392 133 SER HB2 H 4.08 0.03 2 1393 133 SER C C 174.70 0.50 1 1394 133 SER CA C 61.37 0.50 1 1395 133 SER CB C 62.93 0.50 1 1396 133 SER N N 116.14 0.25 1 1397 134 MET H H 7.59 0.03 1 1398 134 MET HA H 4.53 0.03 1 1399 134 MET HB3 H 2.26 0.03 2 1400 134 MET HG3 H 2.76 0.03 2 1401 134 MET HG2 H 2.60 0.03 2 1402 134 MET HE H 2.06 0.03 1 1403 134 MET C C 175.40 0.50 1 1404 134 MET CA C 55.70 0.50 1 1405 134 MET CB C 34.32 0.50 1 1406 134 MET CG C 31.04 0.50 1 1407 134 MET CE C 16.16 0.50 1 1408 134 MET N N 118.21 0.25 1 1409 135 GLY H H 7.93 0.03 1 1410 135 GLY HA3 H 4.22 0.03 2 1411 135 GLY HA2 H 3.77 0.03 2 1412 135 GLY C C 173.57 0.50 1 1413 135 GLY CA C 45.58 0.50 1 1414 135 GLY N N 107.04 0.25 1 1415 136 VAL H H 7.89 0.03 1 1416 136 VAL HA H 3.94 0.03 1 1417 136 VAL HB H 1.74 0.03 1 1418 136 VAL HG1 H 0.63 0.03 2 1419 136 VAL C C 174.19 0.50 1 1420 136 VAL CA C 61.36 0.50 1 1421 136 VAL CB C 32.25 0.50 1 1422 136 VAL CG1 C 21.88 0.50 2 1423 136 VAL N N 122.09 0.25 1 1424 137 GLU H H 8.15 0.03 1 1425 137 GLU HA H 4.27 0.03 1 1426 137 GLU HB3 H 1.99 0.03 2 1427 137 GLU HG3 H 2.34 0.03 2 1428 137 GLU HG2 H 2.11 0.03 2 1429 137 GLU C C 174.48 0.50 1 1430 137 GLU CA C 55.75 0.50 1 1431 137 GLU CB C 31.17 0.50 1 1432 137 GLU CG C 36.02 0.50 1 1433 137 GLU CD C 183.15 0.50 1 1434 137 GLU N N 126.94 0.25 1 1435 138 VAL H H 8.42 0.03 1 1436 138 VAL HA H 4.83 0.03 1 1437 138 VAL HB H 2.06 0.03 1 1438 138 VAL HG1 H 1.02 0.03 2 1439 138 VAL HG2 H 0.95 0.03 2 1440 138 VAL C C 176.22 0.50 1 1441 138 VAL CA C 60.85 0.50 1 1442 138 VAL CB C 32.38 0.50 1 1443 138 VAL CG1 C 21.60 0.50 2 1444 138 VAL CG2 C 21.15 0.50 2 1445 138 VAL N N 125.17 0.25 1 1446 139 VAL H H 9.19 0.03 1 1447 139 VAL HA H 4.48 0.03 1 1448 139 VAL HB H 2.03 0.03 1 1449 139 VAL HG1 H 0.95 0.03 2 1450 139 VAL HG2 H 0.92 0.03 2 1451 139 VAL C C 175.58 0.50 1 1452 139 VAL CA C 61.17 0.50 1 1453 139 VAL CB C 33.70 0.50 1 1454 139 VAL CG1 C 20.86 0.50 2 1455 139 VAL CG2 C 19.93 0.50 2 1456 139 VAL N N 127.18 0.25 1 1457 140 GLY H H 8.82 0.03 1 1458 140 GLY HA3 H 4.26 0.03 2 1459 140 GLY HA2 H 3.75 0.03 2 1460 140 GLY C C 174.05 0.50 1 1461 140 GLY CA C 45.33 0.50 1 1462 140 GLY N N 112.27 0.25 1 1463 141 ALA H H 8.00 0.03 1 1464 141 ALA HA H 3.53 0.03 1 1465 141 ALA HB H 0.95 0.03 1 1466 141 ALA C C 174.85 0.50 1 1467 141 ALA CA C 50.17 0.50 1 1468 141 ALA CB C 17.79 0.50 1 1469 141 ALA N N 122.61 0.25 1 1470 142 PRO HA H 4.15 0.03 1 1471 142 PRO HB3 H 2.03 0.03 2 1472 142 PRO HB2 H 1.62 0.03 2 1473 142 PRO HG3 H 1.87 0.03 2 1474 142 PRO HG2 H 1.83 0.03 2 1475 142 PRO C C 176.18 0.50 1 1476 142 PRO CA C 62.37 0.50 1 1477 142 PRO CB C 31.59 0.50 1 1478 142 PRO CG C 26.70 0.50 1 1479 143 GLU H H 8.33 0.03 1 1480 143 GLU HA H 4.16 0.03 1 1481 143 GLU HB2 H 1.83 0.03 1 1482 143 GLU HB3 H 1.93 0.03 1 1483 143 GLU HG2 H 2.21 0.03 2 1484 143 GLU HG3 H 2.14 0.03 2 1485 143 GLU C C 175.88 0.50 1 1486 143 GLU CA C 56.10 0.50 1 1487 143 GLU CB C 30.27 0.50 1 1488 143 GLU CG C 35.98 0.50 1 1489 143 GLU CD C 183.78 0.50 1 1490 143 GLU N N 121.42 0.25 1 1491 144 VAL H H 8.25 0.03 1 1492 144 VAL HA H 4.04 0.03 1 1493 144 VAL HB H 1.99 0.03 1 1494 144 VAL HG1 H 0.88 0.03 2 1495 144 VAL C C 175.45 0.50 1 1496 144 VAL CA C 62.05 0.50 1 1497 144 VAL CB C 32.66 0.50 1 1498 144 VAL CG1 C 20.61 0.50 2 1499 144 VAL N N 122.59 0.25 1 1500 145 LYS H H 8.42 0.03 1 1501 145 LYS HA H 4.36 0.03 1 1502 145 LYS HB3 H 1.77 0.03 2 1503 145 LYS HG3 H 1.38 0.03 2 1504 145 LYS HD3 H 1.67 0.03 2 1505 145 LYS HE3 H 2.97 0.03 2 1506 145 LYS C C 175.60 0.50 1 1507 145 LYS CA C 55.91 0.50 1 1508 145 LYS CB C 33.22 0.50 1 1509 145 LYS CG C 24.24 0.50 1 1510 145 LYS CD C 28.83 0.50 1 1511 145 LYS CE C 42.24 0.50 1 1512 145 LYS N N 125.56 0.25 1 1513 146 ASP H H 8.36 0.03 1 1514 146 ASP HA H 4.56 0.03 1 1515 146 ASP HB2 H 2.69 0.03 1 1516 146 ASP HB3 H 2.59 0.03 1 1517 146 ASP C C 174.36 0.50 1 1518 146 ASP CA C 54.40 0.50 1 1519 146 ASP CB C 40.96 0.50 1 1520 146 ASP CG C 180.22 0.50 1 1521 146 ASP N N 121.90 0.25 1 1522 147 ALA H H 7.81 0.03 1 1523 147 ALA HA H 4.10 0.03 1 1524 147 ALA HB H 1.32 0.03 1 1525 147 ALA C C 181.95 0.50 1 1526 147 ALA CA C 53.71 0.50 1 1527 147 ALA CB C 20.23 0.50 1 1528 147 ALA N N 128.64 0.25 1 stop_ save_