data_6460 #Corrected using PDB structure: 1ZGGA # #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 # 7 C HA 4.25 5.15 # 13 R HA 3.16 4.68 # 75 E HA 3.19 4.16 # 77 A HA 3.90 4.64 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 13 R CB 26.53 36.28 # #After reference correction, the following residues still #have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted #150 R C 181.06 174.75 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted #149 R N 120.53 109.86 # #After reference correction, the following residues still #have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: #NUM AA CS Observed* Predicted # 70 T H 6.33 8.40 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.06 -0.13 -0.12 -0.15 -0.99 -0.00 # #bmr6460.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6460.str file): #HA CA CB CO N HN #N/A -0.13 -0.13 -0.15 -0.99 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.13 +/-0.16 +/-0.12 +/-0.32 +/-0.05 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.801 0.969 0.993 0.820 0.790 0.511 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.166 0.773 0.926 0.682 1.817 0.316 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR assignments of a low molecular weight phosphotyrosine phosphatase from Bacillus subtilis ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xu Huimin . . 2 Jin Changwen . . stop_ _BMRB_accession_number 6460 _BMRB_flat_file_name bmr6460.str _Entry_type new _Submission_date 2005-01-14 _Accession_date 2005-01-14 _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' 785 '15N chemical shifts' 146 '13C chemical shifts' 596 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Letter to the Editor: NMR assignments of a low molecular weight protein tyrosine phosphatase (PTPase) from Bacillus subtilis ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . _PubMed_ID 15929004 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xu Huimin . . 2 Zhang P. . . 3 Jin Changwen . . stop_ _Journal_abbreviation "J. Biomol. NMR" _Journal_volume 31 _Journal_issue 4 _Page_first 363 _Page_last 363 _Year 2005 save_ ################################## # Molecular system description # ################################## save_system_ywlE _Saveframe_category molecular_system _Mol_system_name ywlE _Abbreviation_common ywlE _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "ywlE monomer" $ywlE_monomer stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' save_ ######################## # Monomeric polymers # ######################## save_ywlE_monomer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "low molecular weight phosphotyrosine phosphatase" _Name_variant . _Abbreviation_common "LMW PTPase" _Molecular_mass 16785 _Mol_thiol_state 'all free' ############################## # Polymer residue sequence # ############################## _Residue_count 150 _Mol_residue_sequence ; MDIIFVCTGNTCRSPMAEAL FKSIAEREGLNVNVRSAGVF ASPNGKATPHAVEALFEKHI ALNHVSSPLTEELMESADLV LAMTHQHKQIIASQFGRYRD KVFTLKEYVTGSHGDVLDPF GGSIDIYKQTRDELEELLRQ LAKQLKKDRR ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 ILE 4 ILE 5 PHE 6 VAL 7 CYS 8 THR 9 GLY 10 ASN 11 THR 12 CYS 13 ARG 14 SER 15 PRO 16 MET 17 ALA 18 GLU 19 ALA 20 LEU 21 PHE 22 LYS 23 SER 24 ILE 25 ALA 26 GLU 27 ARG 28 GLU 29 GLY 30 LEU 31 ASN 32 VAL 33 ASN 34 VAL 35 ARG 36 SER 37 ALA 38 GLY 39 VAL 40 PHE 41 ALA 42 SER 43 PRO 44 ASN 45 GLY 46 LYS 47 ALA 48 THR 49 PRO 50 HIS 51 ALA 52 VAL 53 GLU 54 ALA 55 LEU 56 PHE 57 GLU 58 LYS 59 HIS 60 ILE 61 ALA 62 LEU 63 ASN 64 HIS 65 VAL 66 SER 67 SER 68 PRO 69 LEU 70 THR 71 GLU 72 GLU 73 LEU 74 MET 75 GLU 76 SER 77 ALA 78 ASP 79 LEU 80 VAL 81 LEU 82 ALA 83 MET 84 THR 85 HIS 86 GLN 87 HIS 88 LYS 89 GLN 90 ILE 91 ILE 92 ALA 93 SER 94 GLN 95 PHE 96 GLY 97 ARG 98 TYR 99 ARG 100 ASP 101 LYS 102 VAL 103 PHE 104 THR 105 LEU 106 LYS 107 GLU 108 TYR 109 VAL 110 THR 111 GLY 112 SER 113 HIS 114 GLY 115 ASP 116 VAL 117 LEU 118 ASP 119 PRO 120 PHE 121 GLY 122 GLY 123 SER 124 ILE 125 ASP 126 ILE 127 TYR 128 LYS 129 GLN 130 THR 131 ARG 132 ASP 133 GLU 134 LEU 135 GLU 136 GLU 137 LEU 138 LEU 139 ARG 140 GLN 141 LEU 142 ALA 143 LYS 144 GLN 145 LEU 146 LYS 147 LYS 148 ASP 149 ARG 150 ARG stop_ _Sequence_homology_query_date 2005-09-22 _Sequence_homology_query_revised_last_date 2005-08-25 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 CAA86107.1 "Unknown [Bacillus subtilis]" 100.00 150 100 100 10e-81 EMBL CAB15710.1 "ywlE [Bacillus subtilis subsp. subtilisstr. 168]" 100.00 150 100 100 10e-81 PRF 2108403F "ipc-31d gene" 100.00 150 100 100 10e-81 REF NP_391574.1 "hypothetical protein BSU36930[Bacillus subtilis subsp. subtilis str. 168]" 100.00 150 100 100 10e-81 SWISS-PROT P39155 "YWLE_BACSU Putative low molecular weightprotein-tyrosine-phosphatase ywlE" 100.00 150 100 100 10e-81 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ywlE_monomer "Bacillus subtilis" 1423 Eubacteria . Bacillus subtilis 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 $ywlE_monomer 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_ywlE _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $ywlE_monomer 1 mM 0.5 1.5 "[U-15N; U-13C]" stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; HNCACB CBCA(CO)NH HNCO HNCA HBHA(CO)NH HCCH-COSY HCCH-TOCSY CCH-COSY CCH-TOCSY 15N-edited TOCSY-HSQC 15N-edited NOESY-HSQC 13C-edited NOESY-HSQC ; save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 0.2 pH 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 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.10132905 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.25144952 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. Tyr HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons or Trp HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_of_ywlE _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_ywlE stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "ywlE monomer" 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 CA C 55.34 0.30 1 2 1 MET HA H 4.11 0.02 1 3 1 MET CB C 34.23 0.30 1 4 1 MET HB3 H 2.05 0.02 2 5 1 MET HB2 H 2.18 0.02 2 6 1 MET CG C 32.06 0.30 1 7 1 MET HG3 H 2.48 0.02 2 8 1 MET CE C 17.47 0.30 1 9 1 MET HE H 2.02 0.02 1 10 1 MET C C 172.21 0.30 1 11 2 ASP N N 130.24 0.30 1 12 2 ASP H H 10.22 0.02 1 13 2 ASP CA C 53.66 0.30 1 14 2 ASP HA H 5.46 0.02 1 15 2 ASP CB C 42.89 0.30 1 16 2 ASP HB3 H 2.64 0.02 2 17 2 ASP HB2 H 2.56 0.02 2 18 2 ASP C C 175.44 0.30 1 19 3 ILE N N 124.98 0.30 1 20 3 ILE H H 8.84 0.02 1 21 3 ILE CA C 59.71 0.30 1 22 3 ILE HA H 4.87 0.02 1 23 3 ILE CB C 41.73 0.30 1 24 3 ILE HB H 1.39 0.02 1 25 3 ILE CG1 C 27.96 0.30 2 26 3 ILE HG13 H 1.37 0.02 1 27 3 ILE HG12 H 0.82 0.02 1 28 3 ILE CD1 C 14.55 0.30 1 29 3 ILE HD1 H 0.63 0.02 1 30 3 ILE CG2 C 16.53 0.30 2 31 3 ILE HG2 H 0.04 0.02 1 32 3 ILE C C 174.16 0.30 1 33 4 ILE N N 123.05 0.30 1 34 4 ILE H H 8.01 0.02 1 35 4 ILE CA C 58.35 0.30 1 36 4 ILE HA H 4.78 0.02 1 37 4 ILE CB C 40.93 0.30 1 38 4 ILE HB H 1.40 0.02 1 39 4 ILE CG1 C 27.18 0.30 2 40 4 ILE HG13 H 1.23 0.02 1 41 4 ILE CD1 C 14.53 0.30 1 42 4 ILE HD1 H 0.49 0.02 1 43 4 ILE CG2 C 17.22 0.30 2 44 4 ILE HG2 H 0.52 0.02 1 45 4 ILE C C 174.51 0.30 1 46 5 PHE N N 124.24 0.30 1 47 5 PHE H H 8.35 0.02 1 48 5 PHE CA C 56.95 0.30 1 49 5 PHE HA H 5.51 0.02 1 50 5 PHE CB C 42.32 0.30 1 51 5 PHE HB3 H 2.72 0.02 2 52 5 PHE HD1 H 6.95 0.02 3 53 5 PHE HE1 H 7.19 0.02 3 54 5 PHE C C 176.04 0.30 1 55 6 VAL N N 119.40 0.30 1 56 6 VAL H H 8.43 0.02 1 57 6 VAL CA C 60.62 0.30 1 58 6 VAL HA H 5.58 0.02 1 59 6 VAL CB C 36.57 0.30 1 60 6 VAL HB H 1.48 0.02 1 61 6 VAL CG2 C 23.07 0.30 2 62 6 VAL HG2 H 0.89 0.02 1 63 6 VAL CG1 C 22.71 0.30 2 64 6 VAL HG1 H 0.64 0.02 1 65 6 VAL C C 174.98 0.30 1 66 7 CYS N N 122.82 0.30 1 67 7 CYS H H 7.66 0.02 1 68 7 CYS CA C 57.78 0.30 1 69 7 CYS HA H 4.30 0.02 1 70 7 CYS CB C 30.87 0.30 1 71 7 CYS HB3 H 3.10 0.02 2 72 7 CYS C C 174.11 0.30 1 73 8 THR CA C 66.09 0.30 1 74 8 THR HA H 4.12 0.02 1 75 8 THR CB C 67.60 0.30 1 76 8 THR HB H 4.62 0.02 1 77 8 THR CG2 C 23.38 0.30 1 78 8 THR HG2 H 1.33 0.02 1 79 9 GLY H H 7.64 0.02 9 80 9 GLY CA C 45.56 0.30 1 81 9 GLY HA3 H 4.29 0.02 2 82 9 GLY HA2 H 3.88 0.02 2 83 9 GLY C C 174.42 0.30 1 84 10 ASN N N 118.39 0.30 1 85 10 ASN H H 8.65 0.02 1 86 10 ASN CA C 55.17 0.30 1 87 10 ASN HA H 3.97 0.02 1 88 10 ASN CB C 40.56 0.30 1 89 10 ASN HB3 H 3.09 0.02 2 90 10 ASN HB2 H 2.03 0.02 2 91 11 THR H H 8.20 0.02 1 92 11 THR CA C 62.80 0.30 1 93 11 THR HA H 4.45 0.02 1 94 11 THR CB C 70.65 0.30 1 95 11 THR HB H 4.67 0.02 1 96 11 THR CG2 C 20.82 0.30 1 97 11 THR HG2 H 1.08 0.02 1 98 13 ARG H H 8.48 0.02 9 99 13 ARG HA H 3.21 0.02 9 100 13 ARG CB C 26.52 0.30 1 101 13 ARG HB3 H 1.52 0.02 2 102 13 ARG CG C 29.79 0.30 1 103 13 ARG HG3 H 1.80 0.02 2 104 13 ARG CD C 42.26 0.30 1 105 13 ARG HD3 H 3.14 0.02 2 106 13 ARG HD2 H 3.07 0.02 2 107 13 ARG NE N 83.61 0.30 5 108 13 ARG HE H 7.06 0.02 5 109 13 ARG C C 177.37 0.30 1 110 14 SER N N 116.27 0.30 1 111 14 SER H H 9.69 0.02 1 112 14 SER CA C 65.12 0.30 1 113 14 SER HA H 4.03 0.02 1 114 14 SER CB C 61.92 0.30 1 115 14 SER HB3 H 3.88 0.02 2 116 15 PRO CA C 65.00 0.30 1 117 15 PRO HA H 4.18 0.02 1 118 15 PRO CB C 29.67 0.30 1 119 15 PRO HB3 H 0.74 0.02 2 120 15 PRO HB2 H 1.08 0.02 2 121 15 PRO CG C 27.98 0.30 1 122 15 PRO HG3 H 1.01 0.02 2 123 15 PRO HG2 H 1.36 0.02 2 124 15 PRO CD C 50.23 0.30 1 125 15 PRO HD3 H 3.49 0.02 2 126 15 PRO HD2 H 3.35 0.02 2 127 15 PRO C C 179.49 0.30 1 128 16 MET N N 114.58 0.30 1 129 16 MET H H 6.93 0.02 1 130 16 MET CA C 60.37 0.30 1 131 16 MET HA H 3.92 0.02 1 132 16 MET CB C 34.38 0.30 1 133 16 MET HB3 H 2.44 0.02 2 134 16 MET HB2 H 1.83 0.02 2 135 16 MET HG2 H 0.91 0.02 2 136 16 MET CE C 16.17 0.30 1 137 16 MET HE H 2.12 0.02 1 138 16 MET C C 176.78 0.30 1 139 17 ALA N N 119.56 0.30 1 140 17 ALA H H 8.24 0.02 1 141 17 ALA CA C 54.55 0.30 1 142 17 ALA HA H 3.56 0.02 1 143 17 ALA CB C 16.90 0.30 1 144 17 ALA HB H 0.54 0.02 1 145 17 ALA C C 177.11 0.30 1 146 18 GLU N N 117.66 0.30 1 147 18 GLU H H 8.04 0.02 1 148 18 GLU CA C 59.30 0.30 1 149 18 GLU HA H 3.82 0.02 1 150 18 GLU CB C 30.34 0.30 1 151 18 GLU HB3 H 2.24 0.02 2 152 18 GLU HB2 H 1.96 0.02 2 153 18 GLU HG2 H 2.09 0.02 2 154 18 GLU C C 176.60 0.30 1 155 19 ALA N N 119.47 0.30 1 156 19 ALA H H 7.66 0.02 1 157 19 ALA CA C 55.04 0.30 1 158 19 ALA HA H 4.12 0.02 1 159 19 ALA CB C 19.29 0.30 1 160 19 ALA HB H 1.41 0.02 1 161 19 ALA C C 181.26 0.30 1 162 20 LEU N N 116.96 0.30 1 163 20 LEU H H 8.54 0.02 1 164 20 LEU CA C 57.83 0.30 1 165 20 LEU HA H 4.02 0.02 1 166 20 LEU CB C 43.79 0.30 1 167 20 LEU HB3 H 1.90 0.02 2 168 20 LEU HB2 H 1.15 0.02 2 169 20 LEU CG C 27.32 0.30 1 170 20 LEU HG H 0.81 0.02 1 171 20 LEU CD1 C 23.09 0.30 2 172 20 LEU HD1 H 0.83 0.02 1 173 20 LEU C C 179.14 0.30 1 174 21 PHE N N 117.94 0.30 1 175 21 PHE H H 9.11 0.02 1 176 21 PHE CA C 61.43 0.30 1 177 21 PHE HA H 4.37 0.02 1 178 21 PHE CB C 39.20 0.30 1 179 21 PHE HB3 H 3.45 0.02 2 180 21 PHE HB2 H 3.08 0.02 2 181 21 PHE HD1 H 6.94 0.02 3 182 21 PHE HE1 H 7.18 0.02 3 183 21 PHE HD2 H 7.35 0.02 3 184 21 PHE C C 176.61 0.30 1 185 22 LYS N N 117.54 0.30 1 186 22 LYS H H 8.48 0.02 1 187 22 LYS CA C 60.88 0.30 1 188 22 LYS HA H 3.83 0.02 1 189 22 LYS CB C 32.66 0.30 1 190 22 LYS HB3 H 1.99 0.02 2 191 22 LYS HB2 H 1.94 0.02 2 192 22 LYS CG C 26.58 0.30 1 193 22 LYS HG3 H 1.52 0.02 2 194 22 LYS HG2 H 1.79 0.02 2 195 22 LYS CD C 29.87 0.30 1 196 22 LYS HD3 H 1.80 0.02 2 197 22 LYS CE C 42.25 0.30 1 198 22 LYS HE3 H 3.15 0.02 2 199 22 LYS HE2 H 3.07 0.02 2 200 22 LYS C C 178.85 0.30 1 201 23 SER N N 111.56 0.30 1 202 23 SER H H 7.07 0.02 1 203 23 SER CA C 61.24 0.30 1 204 23 SER HA H 4.31 0.02 1 205 23 SER CB C 63.08 0.30 1 206 23 SER HB3 H 4.07 0.02 2 207 23 SER C C 177.22 0.30 1 208 24 ILE N N 122.37 0.30 1 209 24 ILE H H 8.12 0.02 1 210 24 ILE CA C 65.11 0.30 1 211 24 ILE HA H 3.58 0.02 1 212 24 ILE CB C 39.54 0.30 1 213 24 ILE HB H 1.61 0.02 1 214 24 ILE CG1 C 29.71 0.30 2 215 24 ILE HG13 H 1.93 0.02 1 216 24 ILE HG12 H 1.04 0.02 1 217 24 ILE CD1 C 15.61 0.30 1 218 24 ILE HD1 H 0.88 0.02 1 219 24 ILE CG2 C 17.73 0.30 2 220 24 ILE HG2 H 0.85 0.02 1 221 24 ILE C C 177.43 0.30 1 222 25 ALA N N 120.72 0.30 1 223 25 ALA H H 9.04 0.02 1 224 25 ALA CA C 55.55 0.30 1 225 25 ALA HA H 3.54 0.02 1 226 25 ALA CB C 17.49 0.30 1 227 25 ALA HB H 0.96 0.02 1 228 25 ALA C C 179.43 0.30 1 229 26 GLU N N 116.48 0.30 1 230 26 GLU H H 7.57 0.02 1 231 26 GLU CA C 59.46 0.30 1 232 26 GLU HA H 4.10 0.02 1 233 26 GLU CB C 29.32 0.30 1 234 26 GLU HB3 H 2.15 0.02 2 235 26 GLU CG C 36.00 0.30 1 236 26 GLU HG3 H 2.35 0.02 2 237 26 GLU C C 179.86 0.30 1 238 27 ARG N N 119.74 0.30 1 239 27 ARG H H 7.59 0.02 1 240 27 ARG CA C 58.94 0.30 1 241 27 ARG HA H 4.11 0.02 1 242 27 ARG CB C 29.90 0.30 1 243 27 ARG HB3 H 2.01 0.02 2 244 27 ARG CG C 27.41 0.30 1 245 27 ARG HG3 H 1.80 0.02 2 246 27 ARG HG2 H 1.74 0.02 2 247 27 ARG CD C 43.45 0.30 1 248 27 ARG HD3 H 3.23 0.02 2 249 27 ARG C C 178.37 0.30 1 250 28 GLU N N 115.23 0.30 1 251 28 GLU H H 8.08 0.02 1 252 28 GLU CA C 55.62 0.30 1 253 28 GLU HA H 4.33 0.02 1 254 28 GLU CB C 29.99 0.30 1 255 28 GLU HB3 H 2.18 0.02 2 256 28 GLU HB2 H 1.73 0.02 2 257 28 GLU CG C 35.65 0.30 1 258 28 GLU HG3 H 2.33 0.02 2 259 28 GLU HG2 H 2.14 0.02 2 260 28 GLU C C 176.40 0.30 1 261 29 GLY N N 108.30 0.30 1 262 29 GLY H H 7.70 0.02 1 263 29 GLY CA C 46.65 0.30 1 264 29 GLY HA3 H 3.97 0.02 2 265 29 GLY HA2 H 3.89 0.02 2 266 29 GLY C C 174.79 0.30 1 267 30 LEU N N 119.57 0.30 1 268 30 LEU H H 8.14 0.02 1 269 30 LEU CA C 53.77 0.30 1 270 30 LEU HA H 4.40 0.02 1 271 30 LEU CB C 44.00 0.30 1 272 30 LEU HB3 H 1.49 0.02 2 273 30 LEU HB2 H 1.40 0.02 2 274 30 LEU CG C 27.13 0.30 1 275 30 LEU HG H 1.49 0.02 1 276 30 LEU CD1 C 24.64 0.30 2 277 30 LEU HD1 H 0.89 0.02 1 278 30 LEU C C 175.48 0.30 1 279 31 ASN CA C 52.70 0.30 1 280 31 ASN HA H 4.86 0.02 1 281 31 ASN CB C 37.73 0.30 1 282 31 ASN HB3 H 2.86 0.02 2 283 31 ASN HB2 H 2.71 0.02 2 284 31 ASN ND2 N 113.03 0.30 1 285 31 ASN HD21 H 7.59 0.02 2 286 31 ASN HD22 H 6.89 0.02 2 287 32 VAL N N 118.26 0.30 1 288 32 VAL H H 7.78 0.02 1 289 32 VAL CA C 59.21 0.30 1 290 32 VAL HA H 4.85 0.02 1 291 32 VAL CB C 35.33 0.30 1 292 32 VAL HB H 1.98 0.02 1 293 32 VAL CG2 C 21.99 0.30 2 294 32 VAL HG2 H 0.85 0.02 1 295 32 VAL CG1 C 20.03 0.30 2 296 32 VAL HG1 H 0.76 0.02 1 297 32 VAL C C 173.37 0.30 1 298 33 ASN N N 122.87 0.30 1 299 33 ASN H H 8.77 0.02 1 300 33 ASN CA C 52.40 0.30 1 301 33 ASN HA H 5.11 0.02 1 302 33 ASN CB C 39.77 0.30 1 303 33 ASN HB3 H 2.79 0.02 2 304 33 ASN ND2 N 115.86 0.30 1 305 33 ASN HD21 H 7.93 0.02 2 306 33 ASN HD22 H 6.80 0.02 2 307 33 ASN C C 173.81 0.30 1 308 34 VAL N N 123.70 0.30 1 309 34 VAL H H 8.85 0.02 1 310 34 VAL CA C 60.60 0.30 1 311 34 VAL HA H 5.09 0.02 1 312 34 VAL CB C 34.50 0.30 1 313 34 VAL HB H 2.08 0.02 1 314 34 VAL CG2 C 23.81 0.30 2 315 34 VAL HG2 H 1.41 0.02 1 316 34 VAL CG1 C 22.88 0.30 2 317 34 VAL HG1 H 1.09 0.02 1 318 34 VAL C C 173.97 0.30 1 319 35 ARG NE N 84.97 0.30 5 320 35 ARG N N 123.42 0.30 1 321 35 ARG H H 8.41 0.02 1 322 35 ARG CA C 54.14 0.30 1 323 35 ARG HA H 5.01 0.02 1 324 35 ARG CB C 35.33 0.30 1 325 35 ARG HB3 H 2.04 0.02 2 326 35 ARG HB2 H 1.75 0.02 2 327 35 ARG CG C 26.95 0.30 1 328 35 ARG HG3 H 1.77 0.02 2 329 35 ARG HG2 H 1.48 0.02 2 330 35 ARG CD C 43.45 0.30 1 331 35 ARG HD3 H 3.18 0.02 2 332 35 ARG HD2 H 3.06 0.02 2 333 35 ARG HE H 7.55 0.02 5 334 35 ARG C C 174.62 0.30 1 335 36 SER N N 112.87 0.30 1 336 36 SER H H 8.61 0.02 1 337 36 SER CA C 57.65 0.30 1 338 36 SER HA H 5.74 0.02 1 339 36 SER CB C 66.68 0.30 1 340 36 SER HB3 H 3.93 0.02 2 341 36 SER HB2 H 3.60 0.02 2 342 36 SER C C 171.80 0.30 1 343 37 ALA N N 119.48 0.30 1 344 37 ALA H H 8.61 0.02 1 345 37 ALA CA C 51.19 0.30 1 346 37 ALA HA H 4.69 0.02 1 347 37 ALA CB C 22.48 0.30 1 348 37 ALA HB H 1.05 0.02 1 349 37 ALA C C 175.10 0.30 1 350 38 GLY N N 102.44 0.30 1 351 38 GLY H H 8.63 0.02 1 352 38 GLY CA C 43.91 0.30 1 353 38 GLY HA3 H 5.32 0.02 2 354 38 GLY HA2 H 3.01 0.02 2 355 38 GLY C C 174.09 0.30 1 356 39 VAL N N 118.36 0.30 1 357 39 VAL H H 8.21 0.02 1 358 39 VAL CA C 63.77 0.30 1 359 39 VAL HA H 4.12 0.02 1 360 39 VAL CB C 31.83 0.30 1 361 39 VAL HB H 1.83 0.02 1 362 39 VAL CG2 C 22.71 0.30 2 363 39 VAL HG2 H 0.65 0.02 1 364 39 VAL CG1 C 20.31 0.30 2 365 39 VAL HG1 H 0.75 0.02 1 366 39 VAL C C 175.61 0.30 1 367 40 PHE N N 120.34 0.30 1 368 40 PHE H H 8.69 0.02 1 369 40 PHE CA C 55.85 0.30 1 370 40 PHE HA H 4.98 0.02 1 371 40 PHE CB C 38.87 0.30 1 372 40 PHE HB3 H 3.33 0.02 2 373 40 PHE HB2 H 2.65 0.02 2 374 40 PHE HD1 H 7.26 0.02 3 375 40 PHE C C 174.81 0.30 1 376 41 ALA N N 122.13 0.30 1 377 41 ALA H H 7.77 0.02 1 378 41 ALA CA C 51.91 0.30 1 379 41 ALA HA H 4.29 0.02 1 380 41 ALA CB C 20.14 0.30 1 381 41 ALA HB H 1.04 0.02 1 382 41 ALA C C 177.00 0.30 1 383 42 SER N N 118.21 0.30 1 384 42 SER H H 8.79 0.02 1 385 42 SER CA C 55.84 0.30 1 386 42 SER HA H 4.84 0.02 1 387 42 SER CB C 63.75 0.30 1 388 42 SER HB3 H 3.83 0.02 2 389 42 SER C C 173.39 0.30 1 390 43 PRO CA C 63.45 0.30 1 391 43 PRO HA H 4.51 0.02 1 392 43 PRO CB C 31.92 0.30 1 393 43 PRO HB3 H 2.26 0.02 2 394 43 PRO HB2 H 1.97 0.02 2 395 43 PRO CG C 27.28 0.30 1 396 43 PRO HG3 H 2.01 0.02 2 397 43 PRO CD C 50.78 0.30 1 398 43 PRO HD3 H 3.86 0.02 2 399 43 PRO HD2 H 3.76 0.02 2 400 43 PRO C C 176.80 0.30 1 401 44 ASN N N 115.62 0.30 1 402 44 ASN H H 8.49 0.02 1 403 44 ASN CA C 53.77 0.30 1 404 44 ASN HA H 4.52 0.02 1 405 44 ASN CB C 38.01 0.30 1 406 44 ASN HB3 H 2.94 0.02 2 407 44 ASN HB2 H 2.82 0.02 2 408 44 ASN ND2 N 114.00 0.30 1 409 44 ASN HD21 H 7.60 0.02 2 410 44 ASN HD22 H 6.94 0.02 2 411 44 ASN C C 175.09 0.30 1 412 45 GLY N N 107.86 0.30 1 413 45 GLY H H 7.94 0.02 1 414 45 GLY CA C 45.40 0.30 1 415 45 GLY HA3 H 4.19 0.02 2 416 45 GLY HA2 H 3.68 0.02 2 417 45 GLY C C 173.22 0.30 1 418 46 LYS N N 119.87 0.30 1 419 46 LYS H H 8.11 0.02 1 420 46 LYS CA C 54.70 0.30 1 421 46 LYS HA H 4.91 0.02 1 422 46 LYS CB C 34.97 0.30 1 423 46 LYS HB3 H 2.10 0.02 2 424 46 LYS HB2 H 1.76 0.02 2 425 46 LYS CG C 24.46 0.30 1 426 46 LYS HG3 H 1.53 0.02 2 427 46 LYS CD C 29.08 0.30 1 428 46 LYS HD3 H 1.75 0.02 2 429 46 LYS CE C 42.07 0.30 1 430 46 LYS HE3 H 3.05 0.02 2 431 46 LYS C C 176.42 0.30 1 432 47 ALA N N 119.66 0.30 1 433 47 ALA H H 7.91 0.02 1 434 47 ALA CA C 52.11 0.30 1 435 47 ALA HA H 4.80 0.02 1 436 47 ALA CB C 18.93 0.30 1 437 47 ALA HB H 1.32 0.02 1 438 47 ALA C C 177.53 0.30 1 439 48 THR N N 115.76 0.30 1 440 48 THR H H 8.24 0.02 1 441 48 THR CA C 60.41 0.30 1 442 48 THR HA H 4.39 0.02 1 443 48 THR CB C 68.67 0.30 1 444 48 THR HB H 4.34 0.02 1 445 48 THR CG2 C 22.89 0.30 1 446 48 THR HG2 H 1.48 0.02 1 447 48 THR C C 173.94 0.30 1 448 49 PRO HA H 4.68 0.02 1 449 49 PRO HB2 H 2.03 0.02 2 450 49 PRO HG2 H 2.54 0.02 2 451 49 PRO CD C 50.66 0.30 1 452 49 PRO HD3 H 3.72 0.02 2 453 49 PRO HD2 H 3.98 0.02 2 454 50 HIS H H 7.40 0.02 9 455 50 HIS CA C 57.00 0.30 1 456 50 HIS HA H 4.47 0.02 1 457 50 HIS CB C 29.32 0.30 1 458 50 HIS HB3 H 2.16 0.02 2 459 50 HIS HB2 H 1.37 0.02 2 460 50 HIS HD2 H 6.79 0.02 1 461 50 HIS C C 177.26 0.30 1 462 51 ALA N N 122.09 0.30 1 463 51 ALA H H 7.26 0.02 1 464 51 ALA CA C 55.71 0.30 1 465 51 ALA HA H 4.18 0.02 1 466 51 ALA CB C 18.22 0.30 1 467 51 ALA HB H 1.64 0.02 1 468 51 ALA C C 178.72 0.30 1 469 52 VAL N N 116.80 0.30 1 470 52 VAL H H 7.53 0.02 1 471 52 VAL CA C 66.28 0.30 1 472 52 VAL HA H 3.53 0.02 1 473 52 VAL CB C 32.02 0.30 1 474 52 VAL HB H 2.33 0.02 1 475 52 VAL CG2 C 22.27 0.30 2 476 52 VAL HG2 H 1.07 0.02 1 477 52 VAL CG1 C 21.05 0.30 2 478 52 VAL HG1 H 1.03 0.02 1 479 52 VAL C C 180.19 0.30 1 480 53 GLU N N 121.52 0.30 1 481 53 GLU H H 8.67 0.02 1 482 53 GLU CA C 59.32 0.30 1 483 53 GLU HA H 4.13 0.02 1 484 53 GLU CB C 29.71 0.30 1 485 53 GLU HB3 H 2.16 0.02 2 486 53 GLU HB2 H 2.01 0.02 2 487 53 GLU CG C 35.70 0.30 1 488 53 GLU HG3 H 2.36 0.02 2 489 53 GLU HG2 H 2.21 0.02 2 490 53 GLU C C 179.08 0.30 1 491 54 ALA N N 120.33 0.30 1 492 54 ALA H H 8.65 0.02 1 493 54 ALA CA C 55.04 0.30 1 494 54 ALA HA H 3.98 0.02 1 495 54 ALA CB C 17.17 0.30 1 496 54 ALA HB H 1.47 0.02 1 497 54 ALA C C 180.05 0.30 1 498 55 LEU N N 118.11 0.30 1 499 55 LEU H H 7.73 0.02 1 500 55 LEU CA C 57.93 0.30 1 501 55 LEU HA H 4.05 0.02 1 502 55 LEU CB C 39.21 0.30 1 503 55 LEU HB3 H 1.81 0.02 2 504 55 LEU CG C 29.27 0.30 1 505 55 LEU HG H 1.84 0.02 1 506 55 LEU CD1 C 24.59 0.30 2 507 55 LEU HD1 H 0.89 0.02 1 508 55 LEU C C 178.65 0.30 1 509 56 PHE N N 124.14 0.30 1 510 56 PHE H H 8.64 0.02 1 511 56 PHE CA C 61.42 0.30 1 512 56 PHE HA H 4.19 0.02 1 513 56 PHE CB C 38.65 0.30 1 514 56 PHE HB3 H 3.24 0.02 2 515 56 PHE HB2 H 3.42 0.02 2 516 56 PHE HE1 H 7.22 0.02 3 517 56 PHE C C 179.47 0.30 1 518 57 GLU N N 118.39 0.30 1 519 57 GLU H H 7.52 0.02 1 520 57 GLU CA C 58.66 0.30 1 521 57 GLU HA H 3.93 0.02 1 522 57 GLU CB C 30.08 0.30 1 523 57 GLU HB3 H 2.10 0.02 2 524 57 GLU HB2 H 1.99 0.02 2 525 57 GLU CG C 36.27 0.30 1 526 57 GLU HG3 H 2.45 0.02 2 527 57 GLU HG2 H 2.27 0.02 2 528 57 GLU C C 176.81 0.30 1 529 58 LYS N N 114.57 0.30 1 530 58 LYS H H 7.13 0.02 1 531 58 LYS CA C 53.50 0.30 1 532 58 LYS HA H 4.23 0.02 1 533 58 LYS CB C 31.24 0.30 1 534 58 LYS HB3 H 2.18 0.02 2 535 58 LYS HB2 H 1.63 0.02 2 536 58 LYS CG C 25.19 0.30 1 537 58 LYS HG3 H 1.44 0.02 2 538 58 LYS HG2 H 1.30 0.02 2 539 58 LYS CD C 27.96 0.30 1 540 58 LYS HD3 H 1.62 0.02 2 541 58 LYS HD2 H 1.52 0.02 2 542 58 LYS CE C 41.61 0.30 1 543 58 LYS HE3 H 2.91 0.02 2 544 58 LYS HE2 H 2.83 0.02 2 545 58 LYS C C 174.39 0.30 1 546 59 HIS N N 112.53 0.30 1 547 59 HIS H H 7.71 0.02 1 548 59 HIS CA C 56.37 0.30 1 549 59 HIS HA H 3.98 0.02 1 550 59 HIS CB C 26.39 0.30 1 551 59 HIS HB3 H 3.40 0.02 2 552 59 HIS HB2 H 3.18 0.02 2 553 59 HIS CD2 C 119.64 0.30 1 554 59 HIS HD2 H 6.86 0.02 1 555 59 HIS C C 174.09 0.30 1 556 60 ILE N N 119.96 0.30 1 557 60 ILE H H 7.55 0.02 1 558 60 ILE CA C 59.87 0.30 1 559 60 ILE HA H 4.21 0.02 1 560 60 ILE CB C 40.13 0.30 1 561 60 ILE HB H 1.48 0.02 1 562 60 ILE CG1 C 26.89 0.30 2 563 60 ILE HG13 H 1.52 0.02 1 564 60 ILE HG12 H 0.98 0.02 1 565 60 ILE CD1 C 13.90 0.30 1 566 60 ILE HD1 H 0.85 0.02 1 567 60 ILE CG2 C 17.89 0.30 2 568 60 ILE HG2 H 0.78 0.02 1 569 60 ILE C C 174.35 0.30 1 570 61 ALA N N 130.83 0.30 1 571 61 ALA H H 8.67 0.02 1 572 61 ALA CA C 51.37 0.30 1 573 61 ALA HA H 4.26 0.02 1 574 61 ALA CB C 19.29 0.30 1 575 61 ALA HB H 1.37 0.02 1 576 61 ALA C C 175.55 0.30 1 577 62 LEU N N 124.42 0.30 1 578 62 LEU H H 8.14 0.02 1 579 62 LEU CA C 54.33 0.30 1 580 62 LEU HA H 4.48 0.02 1 581 62 LEU CB C 43.08 0.30 1 582 62 LEU HB3 H 1.99 0.02 2 583 62 LEU HB2 H 1.15 0.02 2 584 62 LEU CG C 26.89 0.30 1 585 62 LEU HG H 1.38 0.02 1 586 62 LEU CD1 C 25.95 0.30 2 587 62 LEU HD1 H 0.61 0.02 1 588 62 LEU CD2 C 24.40 0.30 2 589 62 LEU HD2 H 0.71 0.02 1 590 62 LEU C C 174.22 0.30 1 591 63 ASN H H 8.36 0.02 9 592 63 ASN CA C 52.31 0.30 1 593 63 ASN HA H 4.94 0.02 1 594 63 ASN CB C 38.65 0.30 1 595 63 ASN HB3 H 2.81 0.02 2 596 63 ASN HB2 H 2.65 0.02 2 597 63 ASN ND2 N 113.73 0.30 1 598 63 ASN HD21 H 7.64 0.02 2 599 63 ASN HD22 H 6.91 0.02 2 600 64 HIS CA C 57.11 0.30 1 601 64 HIS HA H 4.79 0.02 1 602 64 HIS CB C 34.51 0.30 1 603 64 HIS HB3 H 2.85 0.02 2 604 64 HIS HB2 H 2.72 0.02 2 605 64 HIS CD2 C 116.38 0.30 1 606 64 HIS HD2 H 6.51 0.02 1 607 64 HIS C C 173.67 0.30 1 608 65 VAL N N 126.60 0.30 1 609 65 VAL H H 7.41 0.02 1 610 65 VAL CA C 60.40 0.30 1 611 65 VAL HA H 4.38 0.02 1 612 65 VAL CB C 33.77 0.30 1 613 65 VAL HB H 1.79 0.02 1 614 65 VAL CG2 C 20.59 0.30 2 615 65 VAL HG2 H 0.85 0.02 1 616 65 VAL CG1 C 21.14 0.30 2 617 65 VAL HG1 H 0.94 0.02 1 618 65 VAL C C 174.63 0.30 1 619 66 SER N N 120.59 0.30 1 620 66 SER H H 8.36 0.02 1 621 66 SER CA C 58.94 0.30 1 622 66 SER HA H 4.55 0.02 1 623 66 SER CB C 64.93 0.30 1 624 66 SER HB3 H 3.93 0.02 2 625 66 SER HB2 H 3.73 0.02 2 626 66 SER C C 174.05 0.30 1 627 67 SER N N 116.02 0.30 1 628 67 SER H H 8.84 0.02 1 629 67 SER CA C 55.44 0.30 1 630 67 SER HA H 5.04 0.02 1 631 67 SER CB C 65.89 0.30 1 632 67 SER HB3 H 3.88 0.02 2 633 67 SER HB2 H 3.79 0.02 2 634 67 SER C C 171.71 0.30 1 635 68 PRO CA C 61.71 0.30 1 636 68 PRO HA H 4.83 0.02 1 637 68 PRO CB C 32.48 0.30 1 638 68 PRO HB3 H 2.37 0.02 2 639 68 PRO HB2 H 1.88 0.02 2 640 68 PRO CG C 26.67 0.30 1 641 68 PRO HG3 H 2.00 0.02 2 642 68 PRO CD C 51.01 0.30 1 643 68 PRO HD3 H 3.91 0.02 2 644 68 PRO HD2 H 3.50 0.02 2 645 68 PRO C C 175.89 0.30 1 646 69 LEU N N 121.79 0.30 1 647 69 LEU H H 8.13 0.02 1 648 69 LEU CA C 55.44 0.30 1 649 69 LEU HA H 3.91 0.02 1 650 69 LEU CB C 42.25 0.30 1 651 69 LEU HB3 H 1.83 0.02 2 652 69 LEU HB2 H 0.84 0.02 2 653 69 LEU CG C 26.30 0.30 1 654 69 LEU HG H 1.08 0.02 1 655 69 LEU CD1 C 22.71 0.30 2 656 69 LEU HD1 H 0.55 0.02 1 657 69 LEU C C 174.98 0.30 1 658 70 THR N N 113.80 0.30 1 659 70 THR H H 6.33 0.02 1 660 70 THR CA C 59.07 0.30 1 661 70 THR HA H 4.83 0.02 1 662 70 THR CB C 72.72 0.30 1 663 70 THR HB H 4.70 0.02 1 664 70 THR CG2 C 21.23 0.30 1 665 70 THR HG2 H 1.21 0.02 1 666 70 THR C C 174.29 0.30 1 667 71 GLU N N 121.81 0.30 1 668 71 GLU H H 9.26 0.02 1 669 71 GLU CA C 59.87 0.30 1 670 71 GLU HA H 3.50 0.02 1 671 71 GLU CB C 29.34 0.30 1 672 71 GLU HB3 H 2.31 0.02 2 673 71 GLU HB2 H 2.10 0.02 2 674 71 GLU CG C 36.35 0.30 1 675 71 GLU HG3 H 2.52 0.02 2 676 71 GLU HG2 H 2.42 0.02 2 677 71 GLU C C 177.11 0.30 1 678 72 GLU N N 117.30 0.30 1 679 72 GLU H H 8.59 0.02 1 680 72 GLU CA C 59.97 0.30 1 681 72 GLU HA H 3.95 0.02 1 682 72 GLU CB C 28.89 0.30 1 683 72 GLU HB3 H 2.00 0.02 2 684 72 GLU HB2 H 1.84 0.02 2 685 72 GLU CG C 36.81 0.30 1 686 72 GLU HG3 H 2.28 0.02 2 687 72 GLU C C 179.55 0.30 1 688 73 LEU N N 119.81 0.30 1 689 73 LEU H H 7.27 0.02 1 690 73 LEU CA C 57.37 0.30 1 691 73 LEU HA H 3.83 0.02 1 692 73 LEU CB C 42.25 0.30 1 693 73 LEU HB3 H 1.53 0.02 2 694 73 LEU HB2 H 1.09 0.02 2 695 73 LEU CG C 27.22 0.30 1 696 73 LEU HG H 1.58 0.02 1 697 73 LEU CD1 C 23.27 0.30 2 698 73 LEU HD1 H 0.71 0.02 1 699 73 LEU CD2 C 25.66 0.30 2 700 73 LEU HD2 H 0.86 0.02 1 701 73 LEU C C 178.49 0.30 1 702 74 MET N N 115.56 0.30 1 703 74 MET H H 7.25 0.02 1 704 74 MET CA C 55.07 0.30 1 705 74 MET HA H 3.76 0.02 1 706 74 MET CB C 28.97 0.30 1 707 74 MET HB3 H 1.02 0.02 2 708 74 MET HB2 H 1.43 0.02 2 709 74 MET CG C 29.93 0.30 1 710 74 MET HG3 H 1.14 0.02 2 711 74 MET HG2 H 1.51 0.02 2 712 74 MET CE C 15.40 0.30 1 713 74 MET HE H 1.56 0.02 1 714 74 MET C C 177.77 0.30 1 715 75 GLU N N 119.21 0.30 1 716 75 GLU H H 8.19 0.02 1 717 75 GLU CA C 59.03 0.30 1 718 75 GLU HA H 3.25 0.02 1 719 75 GLU CB C 29.34 0.30 1 720 75 GLU HB3 H 2.00 0.02 2 721 75 GLU HB2 H 1.90 0.02 2 722 75 GLU CG C 35.66 0.30 1 723 75 GLU HG3 H 2.20 0.02 2 724 75 GLU HG2 H 2.24 0.02 2 725 75 GLU C C 177.28 0.30 1 726 76 SER N N 110.48 0.30 1 727 76 SER H H 7.17 0.02 1 728 76 SER CA C 59.49 0.30 1 729 76 SER HA H 4.07 0.02 1 730 76 SER CB C 63.91 0.30 1 731 76 SER HB3 H 3.77 0.02 2 732 76 SER HB2 H 3.82 0.02 2 733 76 SER C C 174.42 0.30 1 734 77 ALA N N 121.72 0.30 1 735 77 ALA H H 7.06 0.02 1 736 77 ALA CA C 52.39 0.30 1 737 77 ALA HA H 3.95 0.02 1 738 77 ALA CB C 19.11 0.30 1 739 77 ALA HB H 1.01 0.02 1 740 77 ALA C C 176.92 0.30 1 741 78 ASP N N 118.46 0.30 1 742 78 ASP H H 9.23 0.02 1 743 78 ASP CA C 56.43 0.30 1 744 78 ASP HA H 4.84 0.02 1 745 78 ASP CB C 43.45 0.30 1 746 78 ASP HB3 H 2.67 0.02 2 747 78 ASP HB2 H 2.61 0.02 2 748 78 ASP C C 175.93 0.30 1 749 79 LEU N N 118.01 0.30 1 750 79 LEU H H 7.38 0.02 1 751 79 LEU CA C 54.42 0.30 1 752 79 LEU HA H 4.68 0.02 1 753 79 LEU CB C 46.69 0.30 1 754 79 LEU HB3 H 1.22 0.02 2 755 79 LEU CG C 27.04 0.30 1 756 79 LEU HG H 1.04 0.02 1 757 79 LEU CD1 C 24.36 0.30 2 758 79 LEU HD1 H 0.38 0.02 1 759 79 LEU CD2 C 23.54 0.30 2 760 79 LEU HD2 H 0.55 0.02 1 761 79 LEU C C 173.22 0.30 1 762 80 VAL N N 126.64 0.30 1 763 80 VAL H H 8.70 0.02 1 764 80 VAL CA C 60.87 0.30 1 765 80 VAL HA H 4.46 0.02 1 766 80 VAL CB C 32.66 0.30 1 767 80 VAL HB H 1.86 0.02 1 768 80 VAL CG2 C 20.12 0.30 2 769 80 VAL HG2 H 0.57 0.02 1 770 80 VAL CG1 C 21.05 0.30 2 771 80 VAL HG1 H 0.65 0.02 1 772 80 VAL C C 173.43 0.30 1 773 81 LEU N N 124.87 0.30 1 774 81 LEU H H 8.69 0.02 1 775 81 LEU CA C 51.93 0.30 1 776 81 LEU HA H 5.37 0.02 1 777 81 LEU CB C 43.17 0.30 1 778 81 LEU HB3 H 1.60 0.02 2 779 81 LEU HB2 H 0.76 0.02 2 780 81 LEU CG C 24.00 0.30 1 781 81 LEU HG H 0.48 0.02 1 782 81 LEU CD1 C 26.76 0.30 2 783 81 LEU HD1 H 0.39 0.02 1 784 81 LEU C C 175.33 0.30 1 785 82 ALA N N 125.91 0.30 1 786 82 ALA H H 9.26 0.02 1 787 82 ALA CA C 49.53 0.30 1 788 82 ALA HA H 5.03 0.02 1 789 82 ALA CB C 20.77 0.30 1 790 82 ALA HB H 1.35 0.02 1 791 82 ALA C C 178.31 0.30 1 792 83 MET N N 117.54 0.30 1 793 83 MET H H 8.42 0.02 1 794 83 MET CA C 57.37 0.30 1 795 83 MET HA H 4.89 0.02 1 796 83 MET CB C 34.33 0.30 1 797 83 MET HB3 H 2.99 0.02 2 798 83 MET HB2 H 2.92 0.02 2 799 83 MET HG3 H 2.01 0.02 2 800 83 MET HG2 H 1.93 0.02 2 801 83 MET CE C 20.31 0.30 1 802 83 MET HE H 2.02 0.02 1 803 83 MET C C 177.82 0.30 1 804 84 THR N N 110.76 0.30 1 805 84 THR H H 8.43 0.02 1 806 84 THR CA C 58.48 0.30 1 807 84 THR HA H 5.34 0.02 1 808 84 THR CB C 72.12 0.30 1 809 84 THR HB H 4.57 0.02 1 810 84 THR CG2 C 22.15 0.30 1 811 84 THR HG2 H 1.14 0.02 1 812 84 THR C C 174.86 0.30 1 813 85 HIS N N 122.89 0.30 1 814 85 HIS H H 9.69 0.02 1 815 85 HIS CA C 60.96 0.30 1 816 85 HIS HA H 3.83 0.02 1 817 85 HIS CB C 29.07 0.30 1 818 85 HIS HB3 H 3.29 0.02 2 819 85 HIS HB2 H 3.17 0.02 2 820 85 HIS HD2 H 7.04 0.02 1 821 85 HIS C C 177.54 0.30 1 822 86 GLN N N 121.45 0.30 1 823 86 GLN H H 8.52 0.02 1 824 86 GLN CA C 59.30 0.30 1 825 86 GLN HA H 4.08 0.02 1 826 86 GLN CB C 27.87 0.30 1 827 86 GLN HB3 H 1.97 0.02 2 828 86 GLN HB2 H 1.89 0.02 2 829 86 GLN CG C 33.77 0.30 1 830 86 GLN HG3 H 2.44 0.02 2 831 86 GLN HG2 H 2.26 0.02 2 832 86 GLN NE2 N 112.76 0.30 1 833 86 GLN HE21 H 7.54 0.02 2 834 86 GLN HE22 H 6.90 0.02 2 835 86 GLN C C 178.58 0.30 1 836 87 HIS N N 117.67 0.30 1 837 87 HIS H H 7.88 0.02 1 838 87 HIS CA C 59.03 0.30 1 839 87 HIS HA H 4.21 0.02 1 840 87 HIS CB C 33.02 0.30 1 841 87 HIS HB3 H 2.82 0.02 2 842 87 HIS HB2 H 3.62 0.02 2 843 87 HIS CD2 C 115.02 0.30 1 844 87 HIS HD2 H 6.72 0.02 2 845 87 HIS C C 177.27 0.30 1 846 88 LYS N N 118.12 0.30 1 847 88 LYS H H 7.71 0.02 1 848 88 LYS CA C 60.04 0.30 1 849 88 LYS HA H 3.54 0.02 1 850 88 LYS CB C 32.75 0.30 1 851 88 LYS HB3 H 2.10 0.02 2 852 88 LYS HB2 H 1.37 0.02 2 853 88 LYS CG C 20.69 0.30 1 854 88 LYS HG2 H 1.08 0.02 2 855 88 LYS HD2 H 1.68 0.02 2 856 88 LYS C C 176.32 0.30 1 857 89 GLN N N 116.74 0.30 1 858 89 GLN H H 7.97 0.02 1 859 89 GLN CA C 58.66 0.30 1 860 89 GLN HA H 4.00 0.02 1 861 89 GLN CB C 28.24 0.30 1 862 89 GLN HB2 H 2.16 0.02 2 863 89 GLN CG C 33.80 0.30 1 864 89 GLN HG3 H 2.39 0.02 2 865 89 GLN HG2 H 2.29 0.02 2 866 89 GLN NE2 N 112.28 0.30 1 867 89 GLN HE21 H 7.28 0.02 2 868 89 GLN HE22 H 6.84 0.02 2 869 89 GLN C C 179.22 0.30 1 870 90 ILE N N 121.16 0.30 1 871 90 ILE H H 8.23 0.02 1 872 90 ILE CA C 65.11 0.30 1 873 90 ILE HA H 3.76 0.02 1 874 90 ILE CB C 38.47 0.30 1 875 90 ILE HB H 1.88 0.02 1 876 90 ILE CG1 C 28.70 0.30 2 877 90 ILE HG13 H 1.88 0.02 1 878 90 ILE HG12 H 1.18 0.02 1 879 90 ILE CD1 C 14.04 0.30 1 880 90 ILE HD1 H 0.94 0.02 1 881 90 ILE CG2 C 17.64 0.30 2 882 90 ILE HG2 H 0.87 0.02 1 883 90 ILE C C 178.74 0.30 1 884 91 ILE N N 120.23 0.30 1 885 91 ILE H H 8.56 0.02 1 886 91 ILE CA C 66.04 0.30 1 887 91 ILE HA H 3.53 0.02 1 888 91 ILE CB C 38.75 0.30 1 889 91 ILE HB H 1.78 0.02 1 890 91 ILE CG1 C 28.79 0.30 2 891 91 ILE HG13 H 1.88 0.02 1 892 91 ILE HG12 H 1.18 0.02 1 893 91 ILE CD1 C 14.87 0.30 1 894 91 ILE HD1 H 0.58 0.02 1 895 91 ILE CG2 C 19.39 0.30 2 896 91 ILE HG2 H 0.95 0.02 1 897 91 ILE C C 177.57 0.30 1 898 92 ALA N N 119.40 0.30 1 899 92 ALA H H 8.49 0.02 1 900 92 ALA CA C 54.97 0.30 1 901 92 ALA HA H 3.80 0.02 1 902 92 ALA CB C 18.01 0.30 1 903 92 ALA HB H 1.40 0.02 1 904 92 ALA C C 178.49 0.30 1 905 93 SER N N 110.46 0.30 1 906 93 SER H H 7.70 0.02 1 907 93 SER CA C 60.60 0.30 1 908 93 SER HA H 4.26 0.02 1 909 93 SER CB C 63.25 0.30 1 910 93 SER HB3 H 4.00 0.02 2 911 93 SER C C 176.06 0.30 1 912 94 GLN N N 120.46 0.30 1 913 94 GLN H H 7.89 0.02 1 914 94 GLN CA C 57.65 0.30 1 915 94 GLN HA H 3.99 0.02 1 916 94 GLN CB C 29.90 0.30 1 917 94 GLN HB3 H 1.27 0.02 2 918 94 GLN HB2 H 1.74 0.02 2 919 94 GLN CG C 33.59 0.30 1 920 94 GLN HG3 H 2.15 0.02 2 921 94 GLN HG2 H 1.84 0.02 2 922 94 GLN NE2 N 109.27 0.30 1 923 94 GLN HE21 H 6.91 0.02 2 924 94 GLN HE22 H 6.42 0.02 2 925 94 GLN C C 176.47 0.30 1 926 95 PHE N N 118.97 0.30 1 927 95 PHE H H 8.36 0.02 1 928 95 PHE CA C 55.25 0.30 1 929 95 PHE HA H 5.17 0.02 1 930 95 PHE CB C 39.11 0.30 1 931 95 PHE HB3 H 3.26 0.02 2 932 95 PHE HB2 H 2.93 0.02 2 933 95 PHE HD1 H 7.37 0.02 3 934 95 PHE HE1 H 6.98 0.02 3 935 95 PHE HD2 H 7.12 0.02 3 936 95 PHE C C 176.65 0.30 1 937 96 GLY N N 109.46 0.30 1 938 96 GLY H H 8.24 0.02 1 939 96 GLY CA C 48.43 0.30 1 940 96 GLY HA3 H 3.96 0.02 2 941 96 GLY C C 176.67 0.30 1 942 97 ARG N N 118.78 0.30 1 943 97 ARG H H 8.49 0.02 1 944 97 ARG CA C 57.87 0.30 1 945 97 ARG HA H 4.03 0.02 1 946 97 ARG CB C 29.62 0.30 1 947 97 ARG HB3 H 1.46 0.02 2 948 97 ARG HB2 H 1.15 0.02 2 949 97 ARG CG C 26.49 0.30 1 950 97 ARG HG3 H 1.08 0.02 2 951 97 ARG HG2 H 0.95 0.02 2 952 97 ARG CD C 43.35 0.30 1 953 97 ARG HD3 H 2.96 0.02 2 954 97 ARG C C 176.81 0.30 1 955 98 TYR N N 116.20 0.30 1 956 98 TYR H H 7.82 0.02 1 957 98 TYR CA C 56.17 0.30 1 958 98 TYR HA H 4.98 0.02 1 959 98 TYR CB C 39.39 0.30 1 960 98 TYR HB3 H 2.42 0.02 2 961 98 TYR HB2 H 3.29 0.02 2 962 98 TYR CD1 C 132.58 0.30 3 963 98 TYR HD1 H 6.97 0.02 3 964 98 TYR C C 175.88 0.30 1 965 99 ARG N N 117.24 0.30 1 966 99 ARG H H 7.32 0.02 1 967 99 ARG CA C 59.21 0.30 1 968 99 ARG HA H 3.81 0.02 1 969 99 ARG CB C 29.90 0.30 1 970 99 ARG HB3 H 1.98 0.02 2 971 99 ARG HB2 H 1.90 0.02 2 972 99 ARG CG C 25.93 0.30 1 973 99 ARG HG3 H 1.80 0.02 2 974 99 ARG HG2 H 1.58 0.02 2 975 99 ARG CD C 43.45 0.30 1 976 99 ARG HD3 H 3.23 0.02 2 977 99 ARG C C 176.69 0.30 1 978 100 ASP N N 117.63 0.30 1 979 100 ASP H H 8.67 0.02 1 980 100 ASP CA C 55.80 0.30 1 981 100 ASP HA H 4.43 0.02 1 982 100 ASP CB C 39.98 0.30 1 983 100 ASP HB3 H 2.79 0.02 2 984 100 ASP HB2 H 2.65 0.02 2 985 100 ASP C C 176.08 0.30 1 986 101 LYS N N 115.43 0.30 1 987 101 LYS H H 7.63 0.02 1 988 101 LYS CA C 55.99 0.30 1 989 101 LYS HA H 4.69 0.02 1 990 101 LYS CB C 33.68 0.30 1 991 101 LYS HB3 H 1.96 0.02 2 992 101 LYS HB2 H 1.76 0.02 2 993 101 LYS CG C 24.55 0.30 1 994 101 LYS HG3 H 1.64 0.02 2 995 101 LYS HG2 H 1.36 0.02 2 996 101 LYS CD C 29.80 0.30 1 997 101 LYS HD3 H 1.52 0.02 2 998 101 LYS CE C 42.89 0.30 1 999 101 LYS HE3 H 3.08 0.02 2 1000 101 LYS HE2 H 2.94 0.02 2 1001 101 LYS C C 173.46 0.30 1 1002 102 VAL N N 117.65 0.30 1 1003 102 VAL H H 6.80 0.02 1 1004 102 VAL CA C 60.69 0.30 1 1005 102 VAL HA H 4.93 0.02 1 1006 102 VAL CB C 32.29 0.30 1 1007 102 VAL HB H 1.93 0.02 1 1008 102 VAL CG2 C 21.97 0.30 2 1009 102 VAL HG2 H 0.79 0.02 1 1010 102 VAL C C 173.99 0.30 1 1011 103 PHE N N 123.53 0.30 1 1012 103 PHE H H 8.83 0.02 1 1013 103 PHE CA C 55.53 0.30 1 1014 103 PHE HA H 4.95 0.02 1 1015 103 PHE CB C 44.92 0.30 1 1016 103 PHE HB3 H 3.44 0.02 2 1017 103 PHE HB2 H 2.47 0.02 2 1018 103 PHE CD1 C 132.76 0.30 3 1019 103 PHE HD1 H 7.07 0.02 3 1020 103 PHE HE1 H 7.35 0.02 3 1021 103 PHE HD2 H 6.08 0.02 3 1022 103 PHE C C 176.77 0.30 1 1023 104 THR N N 113.15 0.30 1 1024 104 THR H H 10.30 0.02 1 1025 104 THR CA C 61.24 0.30 1 1026 104 THR HA H 5.06 0.02 1 1027 104 THR CB C 69.39 0.30 1 1028 104 THR HB H 4.83 0.02 1 1029 104 THR CG2 C 20.28 0.30 1 1030 104 THR HG2 H 0.69 0.02 1 1031 104 THR C C 175.70 0.30 1 1032 105 LEU N N 121.70 0.30 1 1033 105 LEU H H 8.69 0.02 1 1034 105 LEU CA C 58.61 0.30 1 1035 105 LEU HA H 4.20 0.02 1 1036 105 LEU CB C 42.34 0.30 1 1037 105 LEU HB3 H 1.85 0.02 2 1038 105 LEU HB2 H 1.33 0.02 2 1039 105 LEU CG C 27.41 0.30 1 1040 105 LEU HG H 0.82 0.02 1 1041 105 LEU CD1 C 24.64 0.30 2 1042 105 LEU HD1 H 1.05 0.02 1 1043 106 LYS N N 113.19 0.30 1 1044 106 LYS H H 8.90 0.02 1 1045 106 LYS CA C 61.79 0.30 1 1046 106 LYS HA H 3.97 0.02 1 1047 106 LYS CB C 31.19 0.30 1 1048 106 LYS HB3 H 1.78 0.02 2 1049 106 LYS CG C 29.25 0.30 1 1050 106 LYS HG3 H 1.27 0.02 2 1051 106 LYS CD C 29.34 0.30 1 1052 106 LYS HD3 H 1.51 0.02 2 1053 106 LYS HD2 H 1.59 0.02 2 1054 106 LYS CE C 42.79 0.30 1 1055 106 LYS HE3 H 2.99 0.02 2 1056 106 LYS HE2 H 2.59 0.02 2 1057 107 GLU N N 123.44 0.30 1 1058 107 GLU H H 8.25 0.02 1 1059 107 GLU CA C 58.85 0.30 1 1060 107 GLU HA H 4.24 0.02 1 1061 107 GLU CB C 28.24 0.30 1 1062 107 GLU HB3 H 2.17 0.02 2 1063 107 GLU HB2 H 2.00 0.02 2 1064 107 GLU CG C 35.94 0.30 1 1065 107 GLU HG3 H 2.99 0.02 2 1066 107 GLU HG2 H 2.22 0.02 2 1067 107 GLU C C 178.39 0.30 1 1068 108 TYR N N 122.30 0.30 1 1069 108 TYR H H 8.31 0.02 1 1070 108 TYR CA C 61.98 0.30 1 1071 108 TYR HA H 3.74 0.02 1 1072 108 TYR CB C 40.04 0.30 1 1073 108 TYR HB3 H 2.79 0.02 2 1074 108 TYR HB2 H 2.84 0.02 2 1075 108 TYR CD1 C 132.35 0.30 3 1076 108 TYR HD1 H 6.08 0.02 3 1077 108 TYR CE1 C 118.50 0.30 2 1078 108 TYR HE1 H 6.17 0.02 3 1079 108 TYR HD2 H 7.33 0.02 3 1080 108 TYR C C 176.87 0.30 1 1081 109 VAL N N 111.44 0.30 1 1082 109 VAL H H 7.75 0.02 1 1083 109 VAL CA C 63.82 0.30 1 1084 109 VAL HA H 4.32 0.02 1 1085 109 VAL CB C 33.49 0.30 1 1086 109 VAL HB H 2.08 0.02 1 1087 109 VAL CG2 C 23.72 0.30 2 1088 109 VAL HG2 H 1.23 0.02 1 1089 109 VAL CG1 C 22.52 0.30 2 1090 109 VAL HG1 H 1.07 0.02 1 1091 109 VAL C C 177.18 0.30 1 1092 110 THR N N 106.62 0.30 1 1093 110 THR H H 8.21 0.02 1 1094 110 THR CA C 61.89 0.30 1 1095 110 THR HA H 4.67 0.02 1 1096 110 THR CB C 72.12 0.30 1 1097 110 THR HB H 4.42 0.02 1 1098 110 THR CG2 C 21.32 0.30 1 1099 110 THR HG2 H 1.26 0.02 1 1100 110 THR C C 176.13 0.30 1 1101 111 GLY N N 110.81 0.30 1 1102 111 GLY H H 7.64 0.02 1 1103 111 GLY CA C 45.76 0.30 1 1104 111 GLY HA3 H 4.27 0.02 2 1105 111 GLY HA2 H 3.87 0.02 2 1106 111 GLY C C 173.39 0.30 1 1107 112 SER N N 115.57 0.30 1 1108 112 SER H H 7.86 0.02 1 1109 112 SER CA C 57.00 0.30 1 1110 112 SER HA H 4.69 0.02 1 1111 112 SER CB C 65.11 0.30 1 1112 112 SER HB3 H 3.72 0.02 2 1113 112 SER HB2 H 3.60 0.02 2 1114 112 SER C C 172.32 0.30 1 1115 113 HIS N N 119.91 0.30 1 1116 113 HIS H H 8.27 0.02 1 1117 113 HIS CA C 56.54 0.30 1 1118 113 HIS HA H 4.48 0.02 1 1119 113 HIS CB C 31.10 0.30 1 1120 113 HIS HB3 H 2.91 0.02 2 1121 113 HIS HB2 H 2.85 0.02 2 1122 113 HIS CD2 C 118.73 0.30 1 1123 113 HIS HD2 H 6.87 0.02 1 1124 113 HIS C C 176.47 0.30 1 1125 114 GLY N N 110.61 0.30 1 1126 114 GLY H H 8.74 0.02 1 1127 114 GLY CA C 46.13 0.30 1 1128 114 GLY HA3 H 4.02 0.02 2 1129 114 GLY C C 171.40 0.30 1 1130 115 ASP N N 121.63 0.30 1 1131 115 ASP H H 8.84 0.02 1 1132 115 ASP CA C 53.31 0.30 1 1133 115 ASP HA H 5.30 0.02 1 1134 115 ASP CB C 43.17 0.30 1 1135 115 ASP HB3 H 2.64 0.02 2 1136 115 ASP HB2 H 2.57 0.02 2 1137 115 ASP C C 176.88 0.30 1 1138 116 VAL N N 123.80 0.30 1 1139 116 VAL H H 7.72 0.02 1 1140 116 VAL CA C 62.44 0.30 1 1141 116 VAL HA H 4.16 0.02 1 1142 116 VAL CB C 32.75 0.30 1 1143 116 VAL HB H 1.87 0.02 1 1144 116 VAL CG2 C 22.15 0.30 2 1145 116 VAL HG2 H 1.21 0.02 1 1146 116 VAL CG1 C 20.31 0.30 2 1147 116 VAL HG1 H 1.09 0.02 1 1148 116 VAL C C 175.30 0.30 1 1149 117 LEU N N 132.20 0.30 1 1150 117 LEU H H 9.15 0.02 1 1151 117 LEU CA C 56.36 0.30 1 1152 117 LEU HA H 3.96 0.02 1 1153 117 LEU CB C 42.62 0.30 1 1154 117 LEU HB3 H 1.65 0.02 2 1155 117 LEU HB2 H 1.49 0.02 2 1156 117 LEU CG C 26.58 0.30 1 1157 117 LEU HG H 1.39 0.02 1 1158 117 LEU CD1 C 24.83 0.30 2 1159 117 LEU HD1 H 0.80 0.02 1 1160 117 LEU CD2 C 24.00 0.30 2 1161 117 LEU HD2 H 0.88 0.02 1 1162 117 LEU C C 175.75 0.30 1 1163 118 ASP N N 123.42 0.30 1 1164 118 ASP H H 8.39 0.02 1 1165 118 ASP CA C 50.92 0.30 1 1166 118 ASP HA H 4.55 0.02 1 1167 118 ASP CB C 42.02 0.30 1 1168 118 ASP HB3 H 3.08 0.02 2 1169 118 ASP HB2 H 2.74 0.02 2 1170 118 ASP C C 175.48 0.30 1 1171 119 PRO CA C 62.13 0.30 1 1172 119 PRO HA H 4.32 0.02 1 1173 119 PRO CB C 30.66 0.30 1 1174 119 PRO HB3 H 1.50 0.02 2 1175 119 PRO HB2 H 0.47 0.02 2 1176 119 PRO HG3 H 1.34 0.02 2 1177 119 PRO HG2 H 1.27 0.02 2 1178 119 PRO HD3 H 2.92 0.02 2 1179 119 PRO HD2 H 3.52 0.02 2 1180 119 PRO C C 177.18 0.30 1 1181 120 PHE N N 121.40 0.30 1 1182 120 PHE H H 7.87 0.02 1 1183 120 PHE CA C 61.49 0.30 1 1184 120 PHE HA H 4.36 0.02 1 1185 120 PHE CB C 39.21 0.30 1 1186 120 PHE HB3 H 3.46 0.02 2 1187 120 PHE HB2 H 3.09 0.02 2 1188 120 PHE HD1 H 7.37 0.02 3 1189 120 PHE C C 177.51 0.30 1 1190 121 GLY H H 8.49 0.02 1 1191 121 GLY CA C 44.94 0.30 1 1192 121 GLY HA3 H 4.04 0.02 2 1193 121 GLY HA2 H 3.41 0.02 2 1194 121 GLY C C 175.05 0.30 1 1195 122 GLY N N 109.10 0.30 1 1196 122 GLY H H 9.02 0.02 1 1197 122 GLY CA C 44.09 0.30 1 1198 122 GLY HA3 H 4.49 0.02 2 1199 122 GLY HA2 H 3.69 0.02 2 1200 122 GLY C C 173.34 0.30 1 1201 123 SER N N 112.90 0.30 1 1202 123 SER H H 7.97 0.02 1 1203 123 SER CA C 57.19 0.30 1 1204 123 SER HA H 4.61 0.02 1 1205 123 SER CB C 65.48 0.30 1 1206 123 SER HB3 H 4.35 0.02 2 1207 123 SER HB2 H 4.10 0.02 2 1208 123 SER C C 175.68 0.30 1 1209 124 ILE N N 119.08 0.30 1 1210 124 ILE H H 8.63 0.02 1 1211 124 ILE CA C 61.97 0.30 1 1212 124 ILE HA H 3.74 0.02 1 1213 124 ILE CB C 37.35 0.30 1 1214 124 ILE HB H 1.40 0.02 1 1215 124 ILE CG1 C 29.53 0.30 2 1216 124 ILE HG13 H 1.39 0.02 1 1217 124 ILE HG12 H 1.10 0.02 1 1218 124 ILE CD1 C 14.69 0.30 1 1219 124 ILE HD1 H 0.89 0.02 1 1220 124 ILE CG2 C 18.10 0.30 2 1221 124 ILE HG2 H 0.90 0.02 1 1222 124 ILE C C 175.81 0.30 1 1223 125 ASP N N 120.38 0.30 1 1224 125 ASP H H 7.79 0.02 1 1225 125 ASP CA C 57.78 0.30 1 1226 125 ASP HA H 4.32 0.02 1 1227 125 ASP CB C 40.22 0.30 1 1228 125 ASP HB3 H 2.65 0.02 2 1229 125 ASP HB2 H 2.48 0.02 2 1230 125 ASP C C 178.66 0.30 1 1231 126 ILE N N 120.80 0.30 1 1232 126 ILE H H 7.59 0.02 1 1233 126 ILE CA C 62.81 0.30 1 1234 126 ILE HA H 4.06 0.02 1 1235 126 ILE CB C 36.35 0.30 1 1236 126 ILE HB H 2.15 0.02 1 1237 126 ILE CG1 C 28.51 0.30 2 1238 126 ILE HG13 H 1.56 0.02 1 1239 126 ILE HG12 H 1.49 0.02 1 1240 126 ILE CD1 C 10.95 0.30 1 1241 126 ILE HD1 H 0.84 0.02 1 1242 126 ILE CG2 C 17.45 0.30 2 1243 126 ILE HG2 H 1.01 0.02 1 1244 126 ILE C C 179.20 0.30 1 1245 127 TYR N N 122.13 0.30 1 1246 127 TYR H H 7.81 0.02 1 1247 127 TYR CA C 64.20 0.30 1 1248 127 TYR HA H 3.78 0.02 1 1249 127 TYR CB C 39.21 0.30 1 1250 127 TYR HB3 H 3.17 0.02 2 1251 127 TYR HB2 H 2.53 0.02 2 1252 127 TYR HD1 H 6.86 0.02 3 1253 127 TYR HD2 H 7.05 0.02 3 1254 127 TYR C C 178.81 0.30 1 1255 128 LYS N N 119.69 0.30 1 1256 128 LYS H H 8.58 0.02 1 1257 128 LYS CA C 61.35 0.30 1 1258 128 LYS HA H 3.71 0.02 1 1259 128 LYS CB C 32.16 0.30 1 1260 128 LYS HB3 H 1.98 0.02 2 1261 128 LYS CG C 25.20 0.30 1 1262 128 LYS HG3 H 1.65 0.02 2 1263 128 LYS HG2 H 1.52 0.02 2 1264 128 LYS CD C 29.32 0.30 1 1265 128 LYS HD3 H 1.71 0.02 2 1266 128 LYS CE C 42.15 0.30 1 1267 128 LYS HE3 H 3.02 0.02 2 1268 128 LYS C C 177.31 0.30 1 1269 129 GLN N N 119.36 0.30 1 1270 129 GLN H H 7.80 0.02 1 1271 129 GLN CA C 59.30 0.30 1 1272 129 GLN HA H 4.12 0.02 1 1273 129 GLN CB C 28.24 0.30 1 1274 129 GLN HB3 H 2.12 0.02 2 1275 129 GLN HB2 H 2.26 0.02 2 1276 129 GLN CG C 33.95 0.30 1 1277 129 GLN HG3 H 2.58 0.02 2 1278 129 GLN HG2 H 2.39 0.02 2 1279 129 GLN NE2 N 111.35 0.30 1 1280 129 GLN HE21 H 7.40 0.02 2 1281 129 GLN HE22 H 6.69 0.02 2 1282 129 GLN C C 179.63 0.30 1 1283 130 THR N N 118.97 0.30 1 1284 130 THR H H 8.38 0.02 1 1285 130 THR CA C 68.34 0.30 1 1286 130 THR HA H 3.84 0.02 1 1287 130 THR CB C 68.14 0.30 1 1288 130 THR HB H 3.99 0.02 1 1289 130 THR CG2 C 21.32 0.30 1 1290 130 THR HG2 H 1.15 0.02 1 1291 130 THR C C 175.53 0.30 1 1292 131 ARG N N 121.95 0.30 1 1293 131 ARG H H 8.48 0.02 1 1294 131 ARG CA C 59.67 0.30 1 1295 131 ARG HA H 3.69 0.02 1 1296 131 ARG CB C 29.43 0.30 1 1297 131 ARG HB3 H 2.55 0.02 2 1298 131 ARG HB2 H 1.79 0.02 2 1299 131 ARG CG C 25.42 0.30 1 1300 131 ARG HG2 H 1.65 0.02 2 1301 131 ARG CD C 43.47 0.30 1 1302 131 ARG HD2 H 3.23 0.02 2 1303 131 ARG C C 176.46 0.30 1 1304 132 ASP N N 119.40 0.30 1 1305 132 ASP H H 8.45 0.02 1 1306 132 ASP CA C 57.46 0.30 1 1307 132 ASP HA H 4.47 0.02 1 1308 132 ASP CB C 39.39 0.30 1 1309 132 ASP HB3 H 2.78 0.02 2 1310 132 ASP C C 178.81 0.30 1 1311 133 GLU N N 123.58 0.30 1 1312 133 GLU H H 8.24 0.02 1 1313 133 GLU CA C 59.49 0.30 1 1314 133 GLU HA H 4.14 0.02 1 1315 133 GLU CB C 29.99 0.30 1 1316 133 GLU HB3 H 2.35 0.02 2 1317 133 GLU HB2 H 2.19 0.02 2 1318 133 GLU CG C 36.99 0.30 1 1319 133 GLU HG3 H 2.06 0.02 2 1320 133 GLU HG2 H 2.36 0.02 2 1321 133 GLU C C 179.40 0.30 1 1322 134 LEU N N 117.40 0.30 1 1323 134 LEU H H 8.67 0.02 1 1324 134 LEU CA C 57.91 0.30 1 1325 134 LEU HA H 3.90 0.02 1 1326 134 LEU CB C 42.90 0.30 1 1327 134 LEU HB3 H 2.22 0.02 2 1328 134 LEU HB2 H 0.94 0.02 2 1329 134 LEU CG C 26.58 0.30 1 1330 134 LEU HG H 1.85 0.02 1 1331 134 LEU CD1 C 24.36 0.30 2 1332 134 LEU HD1 H 0.76 0.02 1 1333 134 LEU C C 178.20 0.30 1 1334 135 GLU N N 119.46 0.30 1 1335 135 GLU H H 9.27 0.02 1 1336 135 GLU CA C 61.24 0.30 1 1337 135 GLU HA H 3.65 0.02 1 1338 135 GLU CB C 29.61 0.30 1 1339 135 GLU HB3 H 2.24 0.02 2 1340 135 GLU CG C 37.03 0.30 1 1341 135 GLU HG3 H 2.24 0.02 2 1342 135 GLU C C 177.55 0.30 1 1343 136 GLU N N 116.80 0.30 1 1344 136 GLU H H 7.56 0.02 1 1345 136 GLU CA C 59.49 0.30 1 1346 136 GLU HA H 4.14 0.02 1 1347 136 GLU CB C 29.34 0.30 1 1348 136 GLU HB3 H 2.16 0.02 2 1349 136 GLU CG C 36.99 0.30 1 1350 136 GLU HG3 H 2.37 0.02 2 1351 136 GLU HG2 H 2.06 0.02 2 1352 136 GLU C C 179.86 0.30 1 1353 137 LEU N N 118.80 0.30 1 1354 137 LEU H H 7.72 0.02 1 1355 137 LEU CA C 57.83 0.30 1 1356 137 LEU HA H 4.13 0.02 1 1357 137 LEU CB C 43.27 0.30 1 1358 137 LEU HB3 H 2.08 0.02 2 1359 137 LEU HB2 H 1.17 0.02 2 1360 137 LEU CG C 27.06 0.30 1 1361 137 LEU HG H 2.03 0.02 1 1362 137 LEU CD1 C 26.69 0.30 2 1363 137 LEU HD1 H 0.89 0.02 1 1364 137 LEU CD2 C 24.33 0.30 2 1365 137 LEU HD2 H 0.68 0.02 1 1366 137 LEU C C 179.03 0.30 1 1367 138 LEU N N 119.06 0.30 1 1368 138 LEU H H 9.13 0.02 1 1369 138 LEU CA C 56.89 0.30 1 1370 138 LEU HA H 4.21 0.02 1 1371 138 LEU CB C 41.65 0.30 1 1372 138 LEU HB3 H 2.00 0.02 2 1373 138 LEU HB2 H 1.58 0.02 2 1374 138 LEU CG C 26.86 0.30 1 1375 138 LEU HG H 1.22 0.02 1 1376 138 LEU HD1 H 0.86 0.02 1 1377 138 LEU HD2 H 0.69 0.02 1 1378 138 LEU C C 179.33 0.30 1 1379 139 ARG N N 121.79 0.30 1 1380 139 ARG H H 8.73 0.02 1 1381 139 ARG CA C 60.42 0.30 1 1382 139 ARG HA H 4.15 0.02 1 1383 139 ARG CB C 30.17 0.30 1 1384 139 ARG HB3 H 2.07 0.02 2 1385 139 ARG HB2 H 1.93 0.02 2 1386 139 ARG CG C 28.79 0.30 1 1387 139 ARG HG3 H 1.63 0.02 2 1388 139 ARG HG2 H 2.02 0.02 2 1389 139 ARG CD C 43.45 0.30 1 1390 139 ARG HD3 H 3.23 0.02 2 1391 139 ARG C C 179.68 0.30 1 1392 140 GLN N N 118.48 0.30 1 1393 140 GLN H H 7.36 0.02 1 1394 140 GLN CA C 58.93 0.30 1 1395 140 GLN HA H 4.14 0.02 1 1396 140 GLN CB C 28.24 0.30 1 1397 140 GLN HB3 H 2.29 0.02 2 1398 140 GLN HB2 H 2.16 0.02 2 1399 140 GLN CG C 33.95 0.30 1 1400 140 GLN HG3 H 2.58 0.02 2 1401 140 GLN HG2 H 2.42 0.02 2 1402 140 GLN NE2 N 111.81 0.30 1 1403 140 GLN HE21 H 7.44 0.02 2 1404 140 GLN HE22 H 6.78 0.02 2 1405 140 GLN C C 178.69 0.30 1 1406 141 LEU N N 121.52 0.30 1 1407 141 LEU H H 8.67 0.02 1 1408 141 LEU CA C 57.88 0.30 1 1409 141 LEU HA H 4.28 0.02 1 1410 141 LEU CB C 41.42 0.30 1 1411 141 LEU HB3 H 2.28 0.02 2 1412 141 LEU HB2 H 1.49 0.02 2 1413 141 LEU CG C 26.19 0.30 1 1414 141 LEU HG H 0.20 0.02 1 1415 141 LEU CD1 C 23.19 0.30 2 1416 141 LEU HD1 H 0.88 0.02 1 1417 141 LEU C C 177.82 0.30 1 1418 142 ALA N N 118.29 0.30 1 1419 142 ALA H H 8.39 0.02 1 1420 142 ALA CA C 55.44 0.30 1 1421 142 ALA HA H 4.07 0.02 1 1422 142 ALA CB C 18.37 0.30 1 1423 142 ALA HB H 1.49 0.02 1 1424 142 ALA C C 178.55 0.30 1 1425 143 LYS N N 114.85 0.30 1 1426 143 LYS H H 7.41 0.02 1 1427 143 LYS CA C 59.31 0.30 1 1428 143 LYS HA H 3.96 0.02 1 1429 143 LYS CB C 32.39 0.30 1 1430 143 LYS HB3 H 1.95 0.02 2 1431 143 LYS HB2 H 2.01 0.02 2 1432 143 LYS CG C 25.10 0.30 1 1433 143 LYS HG3 H 1.64 0.02 2 1434 143 LYS HG2 H 1.51 0.02 2 1435 143 LYS CD C 29.16 0.30 1 1436 143 LYS HD3 H 1.70 0.02 2 1437 143 LYS CE C 42.17 0.30 1 1438 143 LYS HE3 H 3.00 0.02 2 1439 143 LYS C C 179.49 0.30 1 1440 144 GLN N N 119.55 0.30 1 1441 144 GLN H H 8.22 0.02 1 1442 144 GLN CA C 58.75 0.30 1 1443 144 GLN HA H 4.06 0.02 1 1444 144 GLN CB C 28.70 0.30 1 1445 144 GLN HB3 H 2.37 0.02 2 1446 144 GLN HB2 H 2.20 0.02 2 1447 144 GLN CG C 33.87 0.30 1 1448 144 GLN HG3 H 2.39 0.02 2 1449 144 GLN HG2 H 2.47 0.02 2 1450 144 GLN NE2 N 109.28 0.30 1 1451 144 GLN HE21 H 7.08 0.02 2 1452 144 GLN HE22 H 6.47 0.02 2 1453 144 GLN C C 178.72 0.30 1 1454 145 LEU N N 117.74 0.30 1 1455 145 LEU H H 8.28 0.02 1 1456 145 LEU CA C 56.54 0.30 1 1457 145 LEU HA H 4.25 0.02 1 1458 145 LEU CB C 41.95 0.30 1 1459 145 LEU HB3 H 1.94 0.02 2 1460 145 LEU HB2 H 1.54 0.02 2 1461 145 LEU CG C 26.85 0.30 1 1462 145 LEU HG H 2.05 0.02 1 1463 145 LEU CD1 C 26.67 0.30 2 1464 145 LEU HD1 H 0.89 0.02 1 1465 145 LEU CD2 C 22.24 0.30 2 1466 145 LEU HD2 H 0.91 0.02 1 1467 145 LEU C C 178.62 0.30 1 1468 146 LYS N N 118.56 0.30 1 1469 146 LYS H H 7.74 0.02 1 1470 146 LYS CA C 57.83 0.30 1 1471 146 LYS HA H 4.09 0.02 1 1472 146 LYS CB C 32.67 0.30 1 1473 146 LYS HB3 H 1.99 0.02 2 1474 146 LYS HB2 H 1.89 0.02 2 1475 146 LYS CG C 25.10 0.30 1 1476 146 LYS HG3 H 1.65 0.02 2 1477 146 LYS HG2 H 1.54 0.02 2 1478 146 LYS CD C 29.53 0.30 1 1479 146 LYS HD3 H 1.77 0.02 2 1480 146 LYS CE C 42.07 0.30 1 1481 146 LYS HE3 H 3.06 0.02 2 1482 146 LYS C C 177.27 0.30 1 1483 147 LYS N N 119.28 0.30 1 1484 147 LYS H H 7.67 0.02 1 1485 147 LYS CA C 57.45 0.30 1 1486 147 LYS HA H 4.22 0.02 1 1487 147 LYS CB C 32.57 0.30 1 1488 147 LYS HB3 H 1.91 0.02 2 1489 147 LYS CG C 24.73 0.30 1 1490 147 LYS HG3 H 1.55 0.02 2 1491 147 LYS CD C 29.16 0.30 1 1492 147 LYS HD3 H 1.70 0.02 2 1493 147 LYS CE C 42.06 0.30 1 1494 147 LYS HE3 H 3.02 0.02 2 1495 147 LYS C C 176.58 0.30 1 1496 148 ASP N N 119.39 0.30 1 1497 148 ASP H H 8.05 0.02 1 1498 148 ASP CA C 54.70 0.30 1 1499 148 ASP HA H 4.63 0.02 1 1500 148 ASP CB C 41.24 0.30 1 1501 148 ASP HB3 H 2.78 0.02 2 1502 148 ASP HB2 H 2.64 0.02 2 1503 148 ASP C C 175.80 0.30 1 1504 149 ARG N N 120.53 0.30 1 1505 149 ARG H H 8.03 0.02 1 1506 149 ARG CA C 55.99 0.30 1 1507 149 ARG HA H 4.36 0.02 1 1508 149 ARG CB C 30.17 0.30 1 1509 149 ARG HB3 H 1.96 0.02 2 1510 149 ARG HB2 H 1.83 0.02 2 1511 149 ARG CG C 26.85 0.30 1 1512 149 ARG HG3 H 1.69 0.02 2 1513 149 ARG CD C 43.45 0.30 1 1514 149 ARG HD3 H 3.23 0.02 2 1515 149 ARG C C 175.29 0.30 1 1516 150 ARG N N 126.99 0.30 1 1517 150 ARG H H 7.99 0.02 1 1518 150 ARG CA C 57.37 0.30 1 1519 150 ARG HA H 4.17 0.02 1 1520 150 ARG CB C 31.32 0.30 1 1521 150 ARG HB3 H 1.90 0.02 2 1522 150 ARG HB2 H 1.74 0.02 2 1523 150 ARG CG C 27.13 0.30 1 1524 150 ARG HG3 H 1.64 0.02 2 1525 150 ARG CD C 43.45 0.30 1 1526 150 ARG HD3 H 3.22 0.02 2 1527 150 ARG C C 181.06 0.30 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 107,319 108,333 stop_ save_