data_6046 #Corrected using PDB structure: 1S6NA # #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 # 26 D HA 4.90 4.13 # 43 G HA 3.46 4.24 # 72 S HA 4.32 3.58 #103 N HA 6.34 5.63 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 14 C CB 38.53 47.03 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted #106 W N 128.99 118.00 # #After reference correction, the following residues still #have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: #NUM AA CS Observed* Predicted # 40 G H 4.40 7.80 #107 H H 6.43 8.55 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.05 -0.10 -0.27 -0.10 -0.51 -0.06 # #bmr6046.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6046.str file): #HA CA CB CO N HN #N/A -0.18 -0.18 -0.10 -0.51 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.04 +/-0.18 +/-0.20 +/-0.16 +/-0.41 +/-0.08 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.702 0.957 0.993 0.622 0.823 0.492 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.204 0.944 1.008 0.814 2.041 0.386 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N resonance assignments for domain III of the West Nile Virus envelope protein ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Volk David E. . 2 Kallick Deborah A. . 3 Holbrook Michael R. . 4 Beasley David W.C. . 5 Barrett Alan D.T. . 6 Gorenstein David G. . stop_ _BMRB_accession_number 6046 _BMRB_flat_file_name bmr6046.str _Entry_type new _Submission_date 2003-12-12 _Accession_date 2003-12-15 _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' 605 '15N chemical shifts' 110 '13C chemical shifts' 444 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Letter to the Editor: 1H, 13C and 15N resonance assignments for domain III of the West Nile Virus envelope protein ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . _PubMed_ID 15213461 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Volk David E. . 2 Kallick Deborah A. . 3 Holbrook Michael R. . 4 Beasley David W.C. . 5 Barrett Alan D.T. . 6 Gorenstein David G. . stop_ _Journal_abbreviation "J. Biomol. NMR" _Journal_volume 29 _Journal_issue 3 _Page_first 445 _Page_last 446 _Year 2004 loop_ _Keyword Flavivirus "NMR assignments" "West Nile Virus" "envelope protein" stop_ save_ ################################## # Molecular system description # ################################## save_system_WN_D3 _Saveframe_category molecular_system _Mol_system_name "West Nile Virus I, strain 385-99, Domain III" _Abbreviation_common "WN D3" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "wnd3 subunit 1" $WND3 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function "ectodomain a viral envelope protein" stop_ save_ ######################## # Monomeric polymers # ######################## save_WND3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "West Nile Virus envelope protein domain III" _Name_variant . _Abbreviation_common WND3 _Molecular_mass 12185 _Mol_thiol_state 'all disulfide bound' ############################## # Polymer residue sequence # ############################## _Residue_count 115 _Mol_residue_sequence ; ISEFQLKGTTYGVCSKAFKF LGTPADTGHGTVVLELQYTG TDGPCKVPISSVASLNDLTP VGRLVTVNPFVSVATANAKV LIELEPPFGDSYIVVGRGEQ QINHHWHKSGSSIGK ; loop_ _Residue_seq_code _Residue_label 1 ILE 2 SER 3 GLU 4 PHE 5 GLN 6 LEU 7 LYS 8 GLY 9 THR 10 THR 11 TYR 12 GLY 13 VAL 14 CYS 15 SER 16 LYS 17 ALA 18 PHE 19 LYS 20 PHE 21 LEU 22 GLY 23 THR 24 PRO 25 ALA 26 ASP 27 THR 28 GLY 29 HIS 30 GLY 31 THR 32 VAL 33 VAL 34 LEU 35 GLU 36 LEU 37 GLN 38 TYR 39 THR 40 GLY 41 THR 42 ASP 43 GLY 44 PRO 45 CYS 46 LYS 47 VAL 48 PRO 49 ILE 50 SER 51 SER 52 VAL 53 ALA 54 SER 55 LEU 56 ASN 57 ASP 58 LEU 59 THR 60 PRO 61 VAL 62 GLY 63 ARG 64 LEU 65 VAL 66 THR 67 VAL 68 ASN 69 PRO 70 PHE 71 VAL 72 SER 73 VAL 74 ALA 75 THR 76 ALA 77 ASN 78 ALA 79 LYS 80 VAL 81 LEU 82 ILE 83 GLU 84 LEU 85 GLU 86 PRO 87 PRO 88 PHE 89 GLY 90 ASP 91 SER 92 TYR 93 ILE 94 VAL 95 VAL 96 GLY 97 ARG 98 GLY 99 GLU 100 GLN 101 GLN 102 ILE 103 ASN 104 HIS 105 HIS 106 TRP 107 HIS 108 LYS 109 SER 110 GLY 111 SER 112 SER 113 ILE 114 GLY 115 LYS stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-07-16 save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide "wnd3 subunit 1" 14 CYS SG "wnd3 subunit 1" 45 CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $WND3 "West Nile Virus I strain 385-99" 11082 Viruses . Flavivirus "West Nile Virus I" 385-99 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 $WND3 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $WND3 0.7 mM "[U-95% 13C; U-95% 15N]" K2HPO4 50 mM . NaCl 100 mM . NaN3 10 mM . EDTA 0.1 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 750 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; HNCA HNCO HNCACB H(CC)CONH-TOCSY (H)CC(CO)NH-TOCSY HCCH-TOCSY 15N-edited NOESY-HSQC 13C-edited NOESY-HSQC ; save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 0.1 n/a temperature 298 1 K 'ionic strength' 0.26 0.03 M 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 . direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details ; GLY 40 has a very unusual amide proton at 4.46 ppm and its amide nitrogen is at 103.6 ppm. ASN 103 has an usual downfield HA at 6.39 ppm. ; loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "wnd3 subunit 1" loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 SER HB2 H 3.90 0.02 1 2 2 SER HB3 H 3.90 0.02 1 3 2 SER CA C 54.52 0.1 1 4 2 SER CB C 64.32 0.1 1 5 3 GLU H H 8.72 0.02 1 6 3 GLU HA H 4.21 0.02 1 7 3 GLU HB2 H 1.91 0.02 1 8 3 GLU HB3 H 1.91 0.02 1 9 3 GLU HG2 H 2.16 0.02 1 10 3 GLU HG3 H 2.16 0.02 1 11 3 GLU C C 176.40 0.1 1 12 3 GLU CA C 57.62 0.1 1 13 3 GLU CB C 30.02 0.1 1 14 3 GLU CG C 36.32 0.1 1 15 3 GLU N N 123.24 0.1 1 16 4 PHE H H 8.20 0.02 1 17 4 PHE HA H 4.58 0.02 1 18 4 PHE HB2 H 3.11 0.02 2 19 4 PHE HB3 H 3.02 0.02 2 20 4 PHE C C 175.80 0.1 1 21 4 PHE CA C 58.12 0.1 1 22 4 PHE CB C 39.22 0.1 1 23 4 PHE N N 119.94 0.1 1 24 5 GLN H H 8.06 0.02 1 25 5 GLN HA H 4.29 0.02 1 26 5 GLN HB2 H 2.04 0.02 2 27 5 GLN HB3 H 1.96 0.02 2 28 5 GLN HG2 H 2.28 0.02 1 29 5 GLN HG3 H 2.28 0.02 1 30 5 GLN HE21 H 6.87 0.02 2 31 5 GLN HE22 H 7.51 0.02 2 32 5 GLN C C 175.70 0.1 1 33 5 GLN CA C 56.02 0.1 1 34 5 GLN CB C 29.52 0.1 1 35 5 GLN CG C 34.02 0.1 1 36 5 GLN CD C 180.22 0.1 1 37 5 GLN N N 121.18 0.1 1 38 5 GLN NE2 N 112.69 0.1 1 39 6 LEU H H 8.11 0.02 1 40 6 LEU HA H 4.27 0.02 1 41 6 LEU HB2 H 1.59 0.02 1 42 6 LEU HB3 H 1.59 0.02 1 43 6 LEU HG H 1.59 0.02 1 44 6 LEU HD1 H 0.89 0.02 2 45 6 LEU HD2 H 0.84 0.02 2 46 6 LEU C C 177.40 0.1 1 47 6 LEU CA C 55.72 0.1 1 48 6 LEU CB C 42.22 0.1 1 49 6 LEU CG C 26.92 0.1 1 50 6 LEU CD1 C 24.92 0.1 2 51 6 LEU CD2 C 23.72 0.1 2 52 6 LEU N N 122.74 0.1 1 53 7 LYS H H 8.25 0.02 1 54 7 LYS HA H 4.29 0.02 1 55 7 LYS HB2 H 1.84 0.02 1 56 7 LYS HB3 H 1.84 0.02 1 57 7 LYS HG2 H 1.78 0.02 2 58 7 LYS HG3 H 1.70 0.02 2 59 7 LYS HD2 H 1.46 0.02 2 60 7 LYS HD3 H 1.40 0.02 2 61 7 LYS HE2 H 3.00 0.02 1 62 7 LYS HE3 H 3.00 0.02 1 63 7 LYS C C 177.00 0.1 1 64 7 LYS CA C 56.62 0.1 1 66 7 LYS CG C 24.72 0.1 1 67 7 LYS CD C 29.02 0.1 1 68 7 LYS N N 121.48 0.1 1 69 8 GLY H H 8.31 0.02 1 70 8 GLY HA2 H 3.89 0.02 1 71 8 GLY HA3 H 3.89 0.02 1 72 8 GLY C C 174.20 0.1 1 73 8 GLY CA C 45.32 0.1 1 74 8 GLY N N 109.44 0.1 1 75 9 THR H H 7.89 0.02 1 76 9 THR HA H 4.24 0.02 4 77 9 THR HB H 4.02 0.02 4 78 9 THR C C 174.30 0.1 1 79 9 THR CA C 62.22 0.1 1 80 9 THR CB C 69.92 0.1 1 81 9 THR CG2 C 21.62 0.1 1 82 9 THR N N 113.44 0.1 1 83 10 THR H H 8.03 0.02 1 84 10 THR HA H 4.29 0.02 1 85 10 THR HB H 4.07 0.02 1 86 10 THR HG2 H 1.02 0.02 1 87 10 THR C C 173.80 0.1 1 88 10 THR CA C 61.72 0.1 1 89 10 THR CB C 69.92 0.1 1 90 10 THR CG2 C 21.42 0.1 1 91 10 THR N N 116.33 0.1 1 92 11 TYR H H 8.03 0.02 1 93 11 TYR HA H 4.77 0.02 1 94 11 TYR HB2 H 3.24 0.02 2 95 11 TYR HB3 H 2.81 0.02 2 96 11 TYR HD1 H 6.97 0.02 1 97 11 TYR HD2 H 6.97 0.02 1 98 11 TYR C C 176.00 0.1 1 99 11 TYR CA C 56.92 0.1 1 101 11 TYR N N 121.98 0.1 1 102 12 GLY H H 8.83 0.02 1 103 12 GLY HA2 H 4.39 0.02 1 104 12 GLY HA3 H 3.83 0.02 1 105 12 GLY C C 173.30 0.1 1 106 12 GLY CA C 43.92 0.1 1 107 12 GLY N N 109.02 0.1 1 108 13 VAL H H 8.49 0.02 1 109 13 VAL HA H 4.27 0.02 1 110 13 VAL HB H 1.95 0.02 1 111 13 VAL HG1 H 1.02 0.02 1 112 13 VAL HG2 H 1.02 0.02 1 113 13 VAL C C 177.20 0.1 1 114 13 VAL CA C 62.52 0.1 1 115 13 VAL CB C 32.72 0.1 1 116 13 VAL CG1 C 21.82 0.1 1 117 13 VAL CG2 C 21.82 0.1 1 118 13 VAL N N 119.96 0.1 1 119 14 CYS H H 9.37 0.02 1 120 14 CYS HA H 4.53 0.02 1 121 14 CYS HB2 H 3.41 0.02 2 122 14 CYS HB3 H 2.33 0.02 2 123 14 CYS C C 175.80 0.1 1 124 14 CYS CA C 55.62 0.1 1 125 14 CYS CB C 38.62 0.1 1 126 14 CYS N N 128.39 0.1 1 127 15 SER H H 9.10 0.1 1 128 15 SER HA H 4.61 0.1 1 129 15 SER HB2 H 4.07 0.02 2 130 15 SER HB3 H 3.97 0.02 2 131 15 SER C C 172.70 0.1 9 132 15 SER CA C 60.42 0.1 1 133 15 SER CB C 65.82 0.1 1 134 15 SER N N 120.57 0.1 1 135 16 LYS H H 8.70 0.02 1 136 16 LYS HA H 4.77 0.02 1 137 16 LYS HB2 H 1.72 0.02 4 138 16 LYS HB3 H 1.72 0.02 4 139 16 LYS HG2 H 1.38 0.02 4 140 16 LYS HG3 H 1.38 0.02 4 141 16 LYS HD2 H 1.52 0.02 4 142 16 LYS HD3 H 1.52 0.02 4 143 16 LYS HE2 H 2.99 0.3 1 144 16 LYS HE3 H 2.99 0.3 1 145 16 LYS C C 175.40 0.1 1 146 16 LYS CA C 53.52 0.1 1 147 16 LYS CB C 31.42 0.1 1 148 16 LYS CG C 24.52 0.1 1 149 16 LYS CD C 27.52 0.1 1 150 16 LYS N N 121.99 0.1 1 151 17 ALA H H 7.80 0.02 1 152 17 ALA HA H 4.50 0.02 1 153 17 ALA HB H 1.47 0.02 1 154 17 ALA C C 178.00 0.1 1 155 17 ALA CA C 53.32 0.1 1 156 17 ALA CB C 19.62 0.1 1 157 17 ALA N N 119.24 0.1 1 158 18 PHE H H 9.03 0.02 1 159 18 PHE HA H 5.34 0.02 1 160 18 PHE HB2 H 2.74 0.02 2 161 18 PHE HB3 H 2.70 0.02 2 162 18 PHE HD1 H 7.17 0.02 4 163 18 PHE HD2 H 7.17 0.02 4 164 18 PHE C C 174.20 0.1 1 165 18 PHE CA C 56.72 0.1 1 166 18 PHE CB C 42.92 0.1 1 167 18 PHE N N 120.09 0.1 1 168 19 LYS H H 8.86 0.02 1 169 19 LYS HA H 4.66 0.02 1 170 19 LYS HB2 H 1.84 0.02 2 171 19 LYS HB3 H 1.58 0.02 2 172 19 LYS HG2 H 1.40 0.02 2 173 19 LYS HG3 H 1.28 0.02 2 174 19 LYS HD2 H 1.65 0.02 1 175 19 LYS HD3 H 1.65 0.02 1 176 19 LYS HE2 H 2.89 0.02 1 177 19 LYS HE3 H 2.89 0.02 1 178 19 LYS C C 176.10 0.1 1 179 19 LYS CA C 54.72 0.1 1 180 19 LYS CB C 36.12 0.1 1 181 19 LYS CG C 24.52 0.1 1 182 19 LYS CD C 29.12 0.1 1 183 19 LYS CE C 41.72 0.1 1 184 19 LYS N N 115.67 0.1 1 185 20 PHE H H 8.80 0.02 1 186 20 PHE HA H 4.75 0.02 1 187 20 PHE HB2 H 3.36 0.02 2 188 20 PHE HB3 H 3.06 0.02 2 189 20 PHE HD1 H 7.41 0.02 4 190 20 PHE HD2 H 7.41 0.02 4 192 20 PHE CA C 59.22 0.1 1 193 20 PHE CB C 39.32 0.1 1 194 20 PHE N N 121.07 0.1 1 195 21 LEU H H 8.57 0.02 1 196 21 LEU HA H 4.66 0.02 1 197 21 LEU HB2 H 1.57 0.02 2 198 21 LEU HB3 H 1.50 0.02 2 199 21 LEU HG H 1.50 0.02 1 200 21 LEU HD1 H 0.84 0.02 2 201 21 LEU HD2 H 0.86 0.02 2 202 21 LEU CA C 54.02 0.1 1 204 21 LEU CG C 26.92 0.1 1 205 21 LEU CD1 C 25.62 0.1 2 206 21 LEU CD2 C 23.12 0.1 2 207 21 LEU N N 124.68 0.1 1 208 22 GLY H H 8.21 0.02 1 209 22 GLY HA2 H 4.12 0.02 2 210 22 GLY HA3 H 3.95 0.02 2 212 22 GLY CA C 44.82 0.1 1 213 22 GLY N N 110.84 0.1 1 214 23 THR H H 8.36 0.02 1 215 23 THR HA H 4.54 0.02 1 216 23 THR HB H 4.12 0.02 1 217 23 THR HG2 H 1.44 0.02 1 218 23 THR CA C 59.92 0.1 1 219 23 THR CB C 70.22 0.1 1 221 24 PRO HA H 4.51 0.02 1 222 24 PRO HB2 H 1.86 0.02 2 223 24 PRO HB3 H 1.74 0.02 2 224 24 PRO HG2 H 2.18 0.02 2 225 24 PRO HG3 H 1.86 0.02 2 226 24 PRO HD2 H 3.67 0.02 1 227 24 PRO HD3 H 3.67 0.02 1 228 24 PRO C C 176.40 0.1 9 229 24 PRO CA C 63.22 0.1 1 230 24 PRO CB C 31.12 0.1 1 231 24 PRO CG C 27.42 0.1 1 232 24 PRO CD C 49.82 0.5 1 233 25 ALA H H 8.56 0.02 1 234 25 ALA HA H 4.89 0.02 1 235 25 ALA HB H 1.36 0.02 1 236 25 ALA C C 175.80 0.1 1 237 25 ALA CA C 50.82 0.1 1 238 25 ALA CB C 21.62 0.1 1 239 25 ALA N N 123.99 0.1 1 240 26 ASP H H 8.87 0.02 1 241 26 ASP HA H 4.95 0.02 1 242 26 ASP HB2 H 3.00 0.02 1 243 26 ASP HB3 H 3.00 0.02 1 244 26 ASP C C 178.20 0.1 1 245 26 ASP CA C 54.02 0.1 1 246 26 ASP CB C 42.02 0.1 1 247 26 ASP N N 122.48 0.1 1 248 27 THR H H 8.45 0.02 1 249 27 THR HA H 4.06 0.02 1 250 27 THR HB H 4.12 0.02 1 251 27 THR HG2 H 1.06 0.02 1 252 27 THR C C 176.60 0.1 1 253 27 THR CA C 62.81 0.1 1 255 27 THR CG2 C 21.92 0.1 1 256 27 THR N N 117.87 0.1 1 257 28 GLY H H 9.10 0.02 1 258 28 GLY HA2 H 4.38 0.02 2 259 28 GLY HA3 H 3.82 0.02 2 260 28 GLY C C 174.40 0.1 1 261 28 GLY CA C 45.32 0.1 1 262 28 GLY N N 109.89 0.1 1 263 29 HIS H H 7.62 0.02 1 264 29 HIS HA H 5.16 0.02 1 265 29 HIS HB2 H 3.30 0.02 2 266 29 HIS HB3 H 3.11 0.02 2 267 29 HIS HD2 H 6.42 0.02 5 268 29 HIS HE1 H 7.90 0.02 5 269 29 HIS C C 175.60 0.1 1 270 29 HIS CA C 54.12 0.1 1 272 29 HIS CD2 C 118.82 0.1 5 273 29 HIS CE1 C 137.32 0.1 5 274 29 HIS N N 115.59 0.1 1 275 30 GLY H H 9.29 0.02 1 276 30 GLY HA2 H 4.20 0.02 2 277 30 GLY HA3 H 3.76 0.02 2 278 30 GLY C C 174.20 0.1 1 279 30 GLY CA C 46.12 0.02 1 280 30 GLY N N 108.94 0.1 1 281 31 THR H H 6.82 0.02 1 282 31 THR HA H 4.97 0.02 2 283 31 THR HB H 4.33 0.02 2 284 31 THR HG2 H 1.01 0.1 1 285 31 THR C C 172.30 0.1 1 286 31 THR CA C 58.52 0.1 1 287 31 THR CB C 71.52 0.1 1 288 31 THR CG2 C 22.72 0.1 1 289 31 THR N N 106.37 0.1 1 290 32 VAL H H 9.05 0.02 1 291 32 VAL HA H 5.03 0.02 1 292 32 VAL HB H 1.07 0.02 1 293 32 VAL HG1 H -0.12 0.02 2 294 32 VAL HG2 H -0.21 0.02 2 295 32 VAL C C 173.90 0.1 1 296 32 VAL CA C 59.22 0.1 1 297 32 VAL CB C 34.92 0.1 1 298 32 VAL CG1 C 20.82 0.1 1 299 32 VAL CG2 C 20.82 0.1 1 300 32 VAL N N 117.31 0.1 1 301 33 VAL H H 8.74 0.02 1 302 33 VAL HA H 5.13 0.02 1 303 33 VAL HB H 1.76 0.02 1 304 33 VAL HG1 H 0.81 0.02 1 305 33 VAL HG2 H 0.81 0.02 1 306 33 VAL C C 174.50 0.1 1 307 33 VAL CA C 59.72 0.1 1 308 33 VAL CB C 34.22 0.1 1 309 33 VAL CG1 C 20.92 0.1 1 310 33 VAL CG2 C 20.92 0.1 1 311 33 VAL N N 122.62 0.1 1 312 34 LEU H H 9.16 0.02 1 313 34 LEU HA H 4.71 0.02 1 314 34 LEU HB2 H 1.63 0.02 2 315 34 LEU HB3 H 1.33 0.02 2 316 34 LEU HG H 0.69 0.02 4 317 34 LEU HD1 H 0.69 0.02 1 318 34 LEU HD2 H 0.69 0.02 1 319 34 LEU C C 175.40 0.1 9 320 34 LEU CA C 53.82 0.1 1 321 34 LEU CB C 44.62 0.1 1 322 34 LEU CG C 27.12 0.1 4 323 34 LEU CD1 C 27.12 0.1 4 324 34 LEU CD2 C 27.12 0.1 4 325 34 LEU N N 125.09 0.1 1 326 35 GLU H H 8.70 0.02 1 327 35 GLU HA H 5.25 0.02 1 328 35 GLU HB2 H 2.06 0.02 2 329 35 GLU HB3 H 1.86 0.02 2 330 35 GLU HG2 H 2.18 0.02 2 331 35 GLU HG3 H 2.08 0.02 2 332 35 GLU C C 175.00 0.1 1 333 35 GLU CA C 54.62 0.1 1 334 35 GLU CB C 32.72 0.1 1 335 35 GLU CG C 37.42 0.1 1 336 35 GLU N N 121.99 0.1 1 337 36 LEU H H 8.98 0.02 1 338 36 LEU HA H 5.37 0.02 1 339 36 LEU HB2 H 1.69 0.02 2 340 36 LEU HB3 H 1.49 0.02 2 341 36 LEU HG H 0.35 0.02 4 342 36 LEU HD1 H 0.54 0.02 2 343 36 LEU HD2 H 0.35 0.02 2 344 36 LEU C C 175.50 0.1 1 345 36 LEU CA C 52.32 0.1 1 346 36 LEU CB C 47.12 0.1 1 347 36 LEU CG C 27.32 0.1 4 348 36 LEU CD1 C 25.32 0.1 2 349 36 LEU CD2 C 27.32 0.1 2 350 36 LEU N N 122.60 0.1 1 351 37 GLN H H 9.14 0.02 1 352 37 GLN HA H 5.38 0.02 1 353 37 GLN HB2 H 1.83 0.02 1 354 37 GLN HB3 H 1.83 0.02 1 355 37 GLN HG2 H 2.01 0.02 2 356 37 GLN HG3 H 1.88 0.02 2 357 37 GLN HE21 H 6.85 0.02 2 358 37 GLN HE22 H 7.23 0.02 2 359 37 GLN C C 174.90 0.1 1 360 37 GLN CA C 53.82 0.1 1 361 37 GLN CB C 32.92 0.1 1 362 37 GLN CG C 34.32 0.1 1 363 37 GLN CD C 178.72 0.1 1 364 37 GLN N N 119.56 0.1 1 365 37 GLN NE2 N 111.45 0.1 1 366 38 TYR H H 9.58 0.02 1 367 38 TYR HA H 4.66 0.02 1 368 38 TYR HB2 H 3.09 0.02 2 369 38 TYR HB3 H 2.52 0.02 2 370 38 TYR HD1 H 7.18 0.02 1 371 38 TYR HD2 H 7.18 0.02 1 372 38 TYR HE1 H 6.73 0.02 1 373 38 TYR HE2 H 6.73 0.02 1 374 38 TYR C C 175.90 0.1 1 375 38 TYR CA C 55.32 0.1 1 376 38 TYR CB C 38.92 0.1 1 377 38 TYR N N 126.69 0.1 1 378 39 THR H H 7.17 0.02 1 379 39 THR HA H 4.18 0.02 4 380 39 THR HB H 4.18 0.02 4 381 39 THR HG2 H 1.04 0.02 1 382 39 THR C C 174.80 0.1 1 383 39 THR CA C 62.92 0.1 1 385 39 THR CG2 C 20.42 0.1 1 386 39 THR N N 115.05 0.1 1 387 40 GLY H H 4.46 0.02 1 388 40 GLY HA2 H 4.16 0.02 2 389 40 GLY HA3 H 2.95 0.02 2 390 40 GLY C C 172.30 0.1 1 391 40 GLY CA C 44.92 0.1 1 392 40 GLY N N 103.08 0.1 1 393 41 THR H H 8.09 0.02 1 394 41 THR HA H 4.64 0.02 1 395 41 THR HB H 4.80 0.02 1 396 41 THR HG2 H 1.05 0.02 1 397 41 THR C C 173.70 0.1 1 398 41 THR CA C 60.72 0.1 1 399 41 THR CB C 68.72 0.1 1 400 41 THR CG2 C 21.62 0.1 1 401 41 THR N N 106.13 0.1 1 402 42 ASP H H 9.23 0.02 1 403 42 ASP HA H 4.71 0.02 1 404 42 ASP HB2 H 3.04 0.02 2 405 42 ASP HB3 H 2.60 0.02 2 407 42 ASP CA C 53.02 0.1 1 409 42 ASP N N 118.29 0.1 1 410 43 GLY H H 8.56 0.02 1 411 43 GLY HA2 H 3.51 0.02 1 412 43 GLY HA3 H 3.51 0.02 1 413 43 GLY CA C 44.42 0.1 1 415 44 PRO HA H 4.49 0.02 1 416 44 PRO HB2 H 2.09 0.02 2 417 44 PRO HB3 H 1.21 0.02 2 418 44 PRO HG2 H 1.72 0.02 2 419 44 PRO HG3 H 1.50 0.02 2 420 44 PRO HD2 H 3.43 0.02 1 421 44 PRO HD3 H 3.43 0.02 1 422 44 PRO C C 175.40 0.1 1 423 44 PRO CA C 61.72 0.1 1 424 44 PRO CB C 34.62 0.1 1 425 44 PRO CG C 25.52 0.1 1 426 44 PRO CD C 50.42 0.5 1 427 45 CYS H H 8.49 0.02 1 428 45 CYS HA H 4.98 0.02 1 429 45 CYS HB2 H 3.16 0.02 2 430 45 CYS HB3 H 3.00 0.02 2 431 45 CYS C C 171.70 0.1 1 432 45 CYS CA C 54.22 0.1 1 433 45 CYS CB C 43.42 0.1 1 434 45 CYS N N 115.90 0.1 1 435 46 LYS H H 9.25 0.02 1 436 46 LYS HA H 4.18 0.02 1 437 46 LYS HB2 H 1.80 0.02 2 438 46 LYS HB3 H 1.58 0.02 2 439 46 LYS HG2 H 1.33 0.02 2 440 46 LYS HG3 H 1.28 0.02 2 441 46 LYS HD2 H 1.65 0.02 1 442 46 LYS HD3 H 1.65 0.02 1 443 46 LYS HE2 H 2.96 0.02 1 444 46 LYS HE3 H 2.96 0.02 1 446 46 LYS CA C 56.62 0.1 1 447 46 LYS CB C 33.92 0.1 1 448 46 LYS CG C 25.32 0.1 1 449 46 LYS CD C 29.62 0.1 1 450 46 LYS N N 120.94 0.1 1 451 47 VAL H H 8.06 0.02 1 452 47 VAL HA H 3.71 0.02 1 453 47 VAL HB H 1.73 0.02 1 454 47 VAL HG1 H 0.81 0.02 2 455 47 VAL HG2 H 0.02 0.02 2 456 47 VAL CA C 61.02 0.1 1 457 47 VAL CB C 32.72 0.1 1 458 47 VAL CG1 C 21.02 0.1 2 459 47 VAL CG2 C 19.52 0.1 2 461 48 PRO HA H 4.87 0.02 1 462 48 PRO HB2 H 2.07 0.02 2 463 48 PRO HB3 H 1.86 0.02 2 464 48 PRO HG2 H 2.29 0.02 2 465 48 PRO HG3 H 1.99 0.02 2 466 48 PRO HD2 H 3.42 0.02 1 467 48 PRO HD3 H 3.42 0.02 1 468 48 PRO C C 173.30 0.1 1 469 48 PRO CA C 61.72 0.1 1 470 48 PRO CB C 28.32 0.1 1 471 48 PRO CG C 26.92 0.1 1 472 49 ILE H H 7.70 0.02 1 473 49 ILE HA H 5.48 0.02 1 474 49 ILE HB H 1.29 0.02 1 475 49 ILE HG12 H 1.58 0.02 2 476 49 ILE HG13 H 0.73 0.02 2 477 49 ILE HG2 H 0.62 0.02 1 478 49 ILE HD1 H 0.81 0.02 1 479 49 ILE C C 172.20 0.1 1 480 49 ILE CA C 57.82 0.1 1 481 49 ILE CB C 40.62 0.1 1 482 49 ILE CG1 C 28.62 0.1 1 483 49 ILE CG2 C 27.02 0.1 1 484 49 ILE CD1 C 13.92 0.1 1 485 49 ILE N N 123.36 0.1 1 486 50 SER H H 8.75 0.02 1 487 50 SER HA H 4.50 0.02 1 488 50 SER HB2 H 3.82 0.02 2 489 50 SER HB3 H 3.64 0.02 2 490 50 SER C C 171.40 0.1 1 491 50 SER CA C 57.32 0.1 1 492 50 SER CB C 66.02 0.1 1 493 50 SER N N 118.14 0.1 1 494 51 SER H H 8.59 0.02 1 495 51 SER HA H 5.44 0.02 1 496 51 SER HB2 H 3.53 0.02 2 497 51 SER HB3 H 3.31 0.02 2 498 51 SER C C 174.50 0.1 1 499 51 SER CA C 57.12 0.1 1 500 51 SER CB C 63.42 0.1 1 501 51 SER N N 116.09 0.1 1 502 52 VAL H H 8.98 0.02 1 503 52 VAL HA H 5.16 0.02 1 504 52 VAL HB H 2.69 0.02 1 505 52 VAL HG1 H 0.74 0.02 1 506 52 VAL HG2 H 0.74 0.02 1 507 52 VAL C C 174.90 0.1 1 508 52 VAL CA C 59.52 0.1 1 509 52 VAL CB C 35.42 0.1 1 510 52 VAL CG1 C 21.76 0.1 2 511 52 VAL CG2 C 20.30 0.1 2 512 52 VAL N N 118.28 0.1 1 513 53 ALA H H 9.66 0.02 1 514 53 ALA HA H 4.41 0.02 1 515 53 ALA HB H 1.63 0.02 1 516 53 ALA C C 177.50 0.1 1 517 53 ALA CA C 54.42 0.1 1 518 53 ALA CB C 19.72 0.1 1 519 53 ALA N N 123.86 0.1 1 520 54 SER H H 7.68 0.02 1 521 54 SER HA H 4.63 0.02 1 522 54 SER HB2 H 4.12 0.02 2 523 54 SER HB3 H 3.88 0.02 2 524 54 SER C C 172.40 0.1 1 525 54 SER CA C 56.32 0.1 1 526 54 SER CB C 65.42 0.1 1 527 54 SER N N 107.45 0.1 1 528 55 LEU H H 8.19 0.02 1 529 55 LEU HA H 3.97 0.02 1 530 55 LEU HB2 H 1.32 0.02 1 531 55 LEU HB3 H 1.32 0.02 1 532 55 LEU HG H 0.40 0.02 1 533 55 LEU HD1 H 0.50 0.02 2 534 55 LEU HD2 H 0.18 0.02 2 535 55 LEU C C 177.00 0.1 1 536 55 LEU CA C 55.72 0.1 1 537 55 LEU CB C 39.82 0.1 1 538 55 LEU CG C 26.42 0.1 1 539 55 LEU CD1 C 24.62 0.1 2 540 55 LEU CD2 C 22.02 0.1 2 541 55 LEU N N 118.25 0.1 1 542 56 ASN H H 7.86 0.02 1 543 56 ASN HA H 4.70 0.02 1 544 56 ASN HB2 H 2.79 0.02 2 545 56 ASN HB3 H 2.61 0.02 2 546 56 ASN HD21 H 6.94 0.02 2 547 56 ASN HD22 H 7.61 0.02 2 548 56 ASN C C 174.30 0.1 1 549 56 ASN CA C 53.52 0.1 1 550 56 ASN CB C 39.52 0.1 1 551 56 ASN CG C 176.82 0.1 1 552 56 ASN N N 113.48 0.1 1 553 56 ASN ND2 N 113.69 0.1 1 554 57 ASP H H 7.14 0.02 1 555 57 ASP HA H 4.68 0.02 1 556 57 ASP HB2 H 2.79 0.02 2 557 57 ASP HB3 H 2.55 0.02 2 558 57 ASP C C 175.00 0.1 1 559 57 ASP CA C 53.52 0.1 1 560 57 ASP CB C 41.02 0.1 1 561 57 ASP N N 118.61 0.1 1 562 58 LEU H H 8.53 0.02 1 563 58 LEU HA H 4.36 0.02 1 564 58 LEU HB2 H 1.73 0.02 1 565 58 LEU HB3 H 1.73 0.02 1 566 58 LEU HG H 1.58 0.02 1 567 58 LEU HD1 H 0.94 0.02 2 568 58 LEU HD2 H 0.86 0.02 2 570 58 LEU CA C 54.62 0.1 1 571 58 LEU CB C 39.62 0.1 1 572 58 LEU CG C 27.02 0.1 1 573 58 LEU CD1 C 25.52 0.1 2 574 58 LEU CD2 C 23.12 0.1 2 575 58 LEU N N 122.34 0.1 1 576 59 THR H H 8.06 0.02 1 577 59 THR HA H 4.14 0.02 1 578 59 THR HB H 4.21 0.02 1 579 59 THR HG2 H 0.95 0.02 1 580 59 THR CA C 62.82 0.1 1 581 59 THR CB C 69.92 0.1 1 583 60 PRO HA H 4.71 0.02 1 584 60 PRO HB2 H 2.45 0.02 2 585 60 PRO HB3 H 2.11 0.02 2 586 60 PRO HG2 H 2.27 0.02 2 587 60 PRO HG3 H 2.03 0.02 2 588 60 PRO HD2 H 4.15 0.02 2 589 60 PRO HD3 H 3.79 0.02 2 590 60 PRO C C 177.10 0.1 1 591 60 PRO CA C 64.22 0.1 1 592 60 PRO CB C 32.02 0.1 1 593 60 PRO CG C 28.22 0.1 1 594 60 PRO CD C 51.02 0.4 1 595 61 VAL H H 8.91 0.02 1 596 61 VAL HA H 4.60 0.02 1 597 61 VAL HB H 2.16 0.02 1 598 61 VAL HG1 H 1.03 0.02 2 599 61 VAL HG2 H 0.84 0.02 2 600 61 VAL C C 176.50 0.1 1 601 61 VAL CA C 61.62 0.1 1 603 61 VAL CG1 C 21.82 0.1 2 604 61 VAL CG2 C 19.62 0.1 2 605 61 VAL N N 118.09 0.1 1 606 62 GLY H H 7.80 0.02 1 607 62 GLY HA2 H 4.29 0.02 2 608 62 GLY HA3 H 3.98 0.02 2 609 62 GLY C C 172.90 0.1 1 610 62 GLY CA C 44.12 0.1 1 611 62 GLY N N 107.06 0.1 1 612 63 ARG H H 8.05 0.02 1 613 63 ARG HA H 4.82 0.02 1 614 63 ARG HB2 H 1.86 0.02 2 615 63 ARG HB3 H 1.76 0.02 2 616 63 ARG HG2 H 1.48 0.02 2 617 63 ARG HG3 H 1.59 0.02 2 618 63 ARG HD2 H 3.21 0.4 1 619 63 ARG HD3 H 3.21 0.4 1 620 63 ARG C C 175.20 0.1 1 621 63 ARG CA C 54.82 0.02 1 622 63 ARG CB C 33.62 0.02 1 623 63 ARG CG C 27.22 0.02 1 624 63 ARG N N 117.88 0.1 1 625 64 LEU H H 9.01 0.02 1 626 64 LEU HA H 4.23 0.02 1 627 64 LEU HB2 H 1.74 0.02 1 628 64 LEU HB3 H 1.74 0.02 1 629 64 LEU HG H 1.79 0.02 1 630 64 LEU HD1 H 0.95 0.02 2 631 64 LEU HD2 H 0.81 0.02 2 632 64 LEU C C 176.00 0.1 1 633 64 LEU CA C 55.62 0.1 1 634 64 LEU CB C 41.52 0.1 1 635 64 LEU CG C 28.12 0.1 1 636 64 LEU CD1 C 24.92 0.1 2 637 64 LEU CD2 C 23.92 0.1 2 638 64 LEU N N 125.58 0.1 1 639 65 VAL H H 8.31 0.02 1 640 65 VAL HA H 3.83 0.02 1 641 65 VAL HB H 1.56 0.02 1 642 65 VAL HG1 H 0.85 0.02 1 643 65 VAL HG2 H 0.85 0.02 1 644 65 VAL C C 176.60 0.1 1 645 65 VAL CA C 64.52 0.1 1 646 65 VAL CB C 32.22 0.1 1 647 65 VAL CG1 C 21.62 0.1 2 648 65 VAL CG2 C 20.82 0.1 2 649 65 VAL N N 124.74 0.1 1 650 66 THR H H 7.59 0.02 1 651 66 THR HA H 4.17 0.02 1 652 66 THR HB H 4.01 0.02 1 653 66 THR HG2 H 1.30 0.02 1 654 66 THR C C 173.70 0.1 1 655 66 THR CA C 62.72 0.1 1 656 66 THR CB C 70.42 0.1 1 657 66 THR CG2 C 21.92 0.1 1 658 66 THR N N 115.58 0.1 1 659 67 VAL H H 8.08 0.02 1 660 67 VAL HA H 3.77 0.02 1 661 67 VAL HB H 2.04 0.02 1 662 67 VAL HG1 H 1.03 0.02 2 663 67 VAL HG2 H 0.97 0.02 2 665 67 VAL CA C 63.52 0.1 1 666 67 VAL CB C 32.12 0.1 1 667 67 VAL CG1 C 20.32 0.1 2 668 67 VAL CG2 C 21.22 0.1 2 669 67 VAL N N 125.39 0.1 1 670 68 ASN H H 8.73 0.02 1 671 68 ASN HA H 4.70 0.02 1 672 68 ASN HB2 H 2.88 0.02 2 673 68 ASN HB3 H 2.72 0.02 2 674 68 ASN HD21 H 6.69 0.02 2 675 68 ASN HD22 H 7.58 0.02 2 676 68 ASN CA C 52.72 0.1 1 677 68 ASN CB C 38.72 0.1 1 678 68 ASN CG C 177.52 0.1 1 680 68 ASN ND2 N 113.12 0.1 1 681 69 PRO HA H 4.33 0.02 1 682 69 PRO HB2 H 1.41 0.02 2 683 69 PRO HB3 H 1.33 0.02 2 684 69 PRO HG2 H 1.22 0.02 2 685 69 PRO HG3 H 1.11 0.02 2 686 69 PRO HD2 H 3.16 0.02 2 687 69 PRO HD3 H 3.01 0.02 2 688 69 PRO C C 173.60 0.1 9 689 69 PRO CA C 63.02 0.1 1 690 69 PRO CB C 29.92 0.1 1 691 69 PRO CG C 27.42 0.1 1 692 69 PRO CD C 49.82 0.3 1 693 70 PHE H H 8.56 0.02 1 694 70 PHE HA H 5.22 0.02 1 695 70 PHE HB2 H 2.85 0.02 1 696 70 PHE HB3 H 2.85 0.02 1 697 70 PHE HD1 H 7.07 0.02 1 698 70 PHE HD2 H 7.07 0.02 1 699 70 PHE C C 174.40 0.1 1 700 70 PHE CA C 56.72 0.1 1 701 70 PHE CB C 42.52 0.1 1 702 70 PHE N N 123.98 0.1 1 703 71 VAL H H 8.77 0.02 1 704 71 VAL HA H 3.89 0.02 1 705 71 VAL HB H 2.16 0.02 1 706 71 VAL HG1 H 1.15 0.02 2 707 71 VAL HG2 H 0.67 0.02 2 708 71 VAL C C 176.60 0.1 1 709 71 VAL CA C 63.02 0.1 1 710 71 VAL CB C 32.62 0.1 1 711 71 VAL CG1 C 21.62 0.1 1 712 71 VAL CG2 C 21.62 0.1 1 713 71 VAL N N 123.20 0.1 1 714 72 SER H H 8.68 0.02 1 715 72 SER HA H 4.37 0.02 1 716 72 SER HB2 H 4.13 0.02 2 717 72 SER HB3 H 3.73 0.02 2 718 72 SER C C 173.40 0.1 1 719 72 SER CA C 59.52 0.1 1 720 72 SER CB C 64.82 0.1 1 721 72 SER N N 120.36 0.1 1 722 73 VAL H H 6.88 0.02 1 723 73 VAL HA H 4.68 0.02 1 724 73 VAL HB H 2.25 0.02 1 725 73 VAL HG1 H 0.96 0.02 2 726 73 VAL HG2 H 0.86 0.02 2 727 73 VAL C C 174.00 0.1 1 728 73 VAL CA C 59.32 0.02 1 729 73 VAL CB C 36.22 0.02 1 730 73 VAL CG1 C 21.92 0.02 2 731 73 VAL CG2 C 18.22 0.02 2 732 73 VAL N N 110.94 0.02 1 733 74 ALA H H 8.51 0.02 1 734 74 ALA HA H 4.28 0.02 1 735 74 ALA HB H 1.38 0.02 1 736 74 ALA C C 176.70 0.1 1 737 74 ALA CA C 51.92 0.1 1 738 74 ALA CB C 19.52 0.1 1 739 74 ALA N N 122.48 0.1 1 740 75 THR H H 6.89 0.02 1 741 75 THR HA H 4.21 0.02 1 742 75 THR HB H 4.22 0.02 1 743 75 THR HG2 H 1.21 0.02 1 744 75 THR C C 173.70 0.1 1 745 75 THR CA C 60.32 0.1 1 746 75 THR CB C 70.12 0.1 1 747 75 THR CG2 C 22.32 0.1 1 748 75 THR N N 107.66 0.1 1 749 76 ALA H H 8.35 0.02 1 750 76 ALA HA H 4.09 0.02 1 751 76 ALA HB H 1.14 0.02 1 752 76 ALA C C 177.90 0.1 1 753 76 ALA CA C 52.42 0.1 1 754 76 ALA CB C 19.52 0.1 1 755 76 ALA N N 122.50 0.1 1 756 77 ASN H H 7.79 0.02 1 757 77 ASN HA H 4.44 0.02 1 758 77 ASN HB2 H 3.03 0.02 2 759 77 ASN HB3 H 2.83 0.02 2 760 77 ASN HD21 H 6.74 0.02 2 761 77 ASN HD22 H 7.45 0.02 2 762 77 ASN C C 174.20 0.1 9 763 77 ASN CA C 54.72 0.1 1 764 77 ASN CB C 35.82 0.1 1 765 77 ASN CG C 177.82 0.1 1 766 77 ASN N N 115.06 0.1 1 767 77 ASN ND2 N 113.96 0.1 1 768 78 ALA H H 8.74 0.02 1 769 78 ALA HA H 4.22 0.02 1 770 78 ALA HB H 1.47 0.02 1 771 78 ALA C C 176.60 0.1 1 772 78 ALA CA C 53.02 0.1 1 773 78 ALA CB C 20.12 0.1 1 774 78 ALA N N 123.36 0.1 1 775 79 LYS H H 8.31 0.02 1 776 79 LYS HA H 5.61 0.02 1 777 79 LYS HB2 H 1.81 0.02 2 778 79 LYS HB3 H 1.73 0.02 2 779 79 LYS HG2 H 1.53 0.02 2 780 79 LYS HG3 H 1.26 0.02 2 781 79 LYS HD2 H 1.63 0.02 1 782 79 LYS HD3 H 1.63 0.02 1 783 79 LYS HE2 H 2.92 0.02 1 784 79 LYS HE3 H 2.92 0.02 1 785 79 LYS C C 177.10 0.1 1 786 79 LYS CA C 55.02 0.1 1 787 79 LYS CB C 34.82 0.1 1 788 79 LYS CG C 25.42 0.1 1 789 79 LYS CD C 29.42 0.1 1 790 79 LYS N N 119.27 0.1 1 791 80 VAL H H 8.95 0.02 1 792 80 VAL HA H 4.55 0.02 1 793 80 VAL HB H 1.89 0.02 1 794 80 VAL HG1 H 0.88 0.02 1 795 80 VAL HG2 H 0.88 0.02 1 796 80 VAL C C 172.90 0.1 1 797 80 VAL CA C 60.87 0.1 1 798 80 VAL CB C 35.52 0.1 1 799 80 VAL CG1 C 21.22 0.1 1 800 80 VAL CG2 C 21.22 0.1 1 801 80 VAL N N 120.70 0.1 1 802 81 LEU H H 8.40 0.02 1 803 81 LEU HA H 5.16 0.02 1 804 81 LEU HB2 H 1.63 0.02 2 805 81 LEU HB3 H 1.58 0.02 2 806 81 LEU HG H 1.49 0.02 1 807 81 LEU HD1 H 0.84 0.02 1 808 81 LEU HD2 H 0.84 0.02 1 809 81 LEU C C 176.20 0.1 1 810 81 LEU CA C 54.52 0.1 1 811 81 LEU CB C 44.02 0.1 1 812 81 LEU CG C 27.72 0.1 1 813 81 LEU CD1 C 24.82 0.1 1 814 81 LEU CD2 C 24.82 0.1 1 815 81 LEU N N 129.08 0.1 1 816 82 ILE H H 8.97 0.02 1 817 82 ILE HA H 4.54 0.02 1 818 82 ILE HB H 1.50 0.02 1 819 82 ILE HG12 H 1.36 0.02 2 820 82 ILE HG13 H 1.07 0.02 2 821 82 ILE HG2 H 0.74 0.02 1 822 82 ILE HD1 H 0.54 0.02 1 823 82 ILE C C 172.50 0.1 1 824 82 ILE CA C 59.22 0.1 1 825 82 ILE CB C 41.42 0.1 1 826 82 ILE CG1 C 27.72 0.1 1 827 82 ILE CG2 C 18.62 0.1 1 828 82 ILE CD1 C 13.82 0.1 1 829 82 ILE N N 124.49 0.1 1 830 83 GLU H H 8.95 0.02 1 831 83 GLU HA H 5.60 0.02 1 832 83 GLU HB2 H 1.82 0.02 1 833 83 GLU HB3 H 1.82 0.02 1 834 83 GLU HG2 H 2.18 0.02 2 835 83 GLU HG3 H 1.82 0.02 2 836 83 GLU C C 175.50 0.1 1 837 83 GLU CA C 53.72 0.1 1 838 83 GLU CB C 32.12 0.1 1 839 83 GLU CG C 36.02 0.1 1 840 83 GLU N N 127.00 0.1 1 841 84 LEU H H 9.30 0.02 1 842 84 LEU HA H 4.88 0.02 1 843 84 LEU HB2 H 1.51 0.02 2 844 84 LEU HB3 H 1.40 0.02 2 845 84 LEU HG H 0.56 0.02 4 846 84 LEU HD1 H 0.56 0.02 1 847 84 LEU HD2 H 0.56 0.02 1 849 84 LEU CA C 54.42 0.1 1 850 84 LEU CB C 46.02 0.1 1 851 84 LEU CG C 26.12 0.1 4 852 84 LEU CD1 C 26.12 0.1 1 853 84 LEU CD2 C 26.12 0.1 1 854 84 LEU N N 125.72 0.1 1 855 85 GLU H H 9.57 0.02 1 856 85 GLU HA H 4.89 0.02 1 857 85 GLU HB2 H 2.34 0.02 2 858 85 GLU HB3 H 1.52 0.02 2 859 85 GLU HG2 H 2.10 0.02 2 860 85 GLU HG3 H 1.85 0.02 2 861 85 GLU CA C 52.52 0.1 1 862 85 GLU CB C 31.42 0.1 1 864 86 PRO HA H 4.48 0.02 1 865 86 PRO HB2 H 2.30 0.02 2 866 86 PRO HB3 H 1.94 0.02 2 867 86 PRO HG2 H 2.05 0.02 2 868 86 PRO HG3 H 1.99 0.02 2 869 86 PRO HD2 H 3.86 0.02 2 870 86 PRO HD3 H 3.72 0.02 2 871 86 PRO CA C 62.92 0.4 1 872 86 PRO CB C 31.82 0.4 1 873 86 PRO CG C 27.32 0.4 1 874 86 PRO CD C 50.42 0.4 1 875 87 PRO HA H 4.61 0.02 1 876 87 PRO HB2 H 2.16 0.02 1 877 87 PRO HB3 H 2.16 0.02 1 878 87 PRO HG2 H 1.81 0.02 2 879 87 PRO HG3 H 1.71 0.02 2 880 87 PRO HD2 H 3.42 0.02 2 881 87 PRO HD3 H 3.22 0.02 2 882 87 PRO C C 176.50 0.1 9 883 87 PRO CA C 61.92 0.1 1 884 87 PRO CB C 32.22 0.1 1 885 87 PRO CG C 27.22 0.1 1 886 87 PRO CD C 48.82 0.4 1 887 88 PHE H H 8.38 0.02 1 888 88 PHE HA H 3.93 0.02 1 889 88 PHE HB2 H 3.05 0.02 2 890 88 PHE HB3 H 2.89 0.02 2 891 88 PHE HD1 H 7.24 0.02 1 892 88 PHE HD2 H 7.24 0.02 1 893 88 PHE C C 176.60 0.1 1 894 88 PHE CA C 61.62 0.1 1 896 88 PHE N N 116.94 0.1 1 897 89 GLY H H 9.05 0.02 1 898 89 GLY HA2 H 4.38 0.02 2 899 89 GLY HA3 H 3.33 0.02 2 900 89 GLY C C 174.30 0.1 1 901 89 GLY CA C 44.02 0.1 1 902 89 GLY N N 110.48 0.1 1 903 90 ASP H H 9.07 0.02 1 904 90 ASP HA H 5.44 0.02 1 905 90 ASP HB2 H 2.78 0.02 2 906 90 ASP HB3 H 2.73 0.02 2 907 90 ASP C C 175.70 0.1 1 908 90 ASP CA C 55.02 0.02 1 909 90 ASP CB C 43.22 0.02 1 910 90 ASP N N 125.59 0.02 1 911 91 SER H H 9.15 0.02 1 912 91 SER HA H 4.72 0.02 1 913 91 SER HB2 H 3.88 0.02 1 914 91 SER HB3 H 3.88 0.02 1 915 91 SER C C 175.70 0.1 1 916 91 SER CA C 58.82 0.1 1 917 91 SER CB C 64.72 0.1 1 918 91 SER N N 116.14 0.1 1 919 92 TYR H H 9.26 0.02 1 920 92 TYR HA H 5.34 0.02 1 921 92 TYR HB2 H 2.73 0.02 2 922 92 TYR HB3 H 2.48 0.02 2 923 92 TYR HD1 H 6.84 0.02 1 924 92 TYR HD2 H 6.84 0.02 1 925 92 TYR C C 176.40 0.1 1 926 92 TYR CA C 57.12 0.1 1 927 92 TYR CB C 41.82 0.1 1 928 92 TYR N N 113.02 0.1 1 929 93 ILE H H 9.56 0.02 1 930 93 ILE HA H 4.55 0.02 1 931 93 ILE HB H 1.88 0.02 1 932 93 ILE HG12 H 1.70 0.02 1 933 93 ILE HG13 H 1.70 0.02 1 934 93 ILE HG2 H 0.81 0.02 1 935 93 ILE HD1 H 0.57 0.02 1 936 93 ILE C C 175.30 0.1 1 937 93 ILE CA C 61.82 0.02 1 938 93 ILE CB C 39.62 0.02 1 939 93 ILE CG1 C 28.02 0.02 1 940 93 ILE CG2 C 18.12 0.02 1 941 93 ILE CD1 C 14.32 0.02 1 942 93 ILE N N 125.81 0.02 1 943 94 VAL H H 8.96 0.02 1 944 94 VAL HA H 5.17 0.02 1 945 94 VAL HB H 1.88 0.02 1 946 94 VAL HG1 H 0.84 0.02 1 947 94 VAL HG2 H 0.84 0.02 1 948 94 VAL C C 175.10 0.1 1 949 94 VAL CA C 60.62 0.1 1 950 94 VAL CB C 34.62 0.1 1 951 94 VAL CG1 C 21.92 0.1 1 952 94 VAL CG2 C 21.92 0.1 1 953 94 VAL N N 125.45 0.1 1 954 95 VAL H H 8.71 0.02 1 955 95 VAL HA H 4.84 0.02 1 956 95 VAL HB H 1.73 0.02 1 957 95 VAL HG1 H 0.54 0.02 2 958 95 VAL HG2 H 0.18 0.02 2 959 95 VAL C C 175.90 0.1 1 960 95 VAL CA C 60.22 0.1 1 962 95 VAL CG1 C 20.82 0.1 2 963 95 VAL CG2 C 22.22 0.1 2 964 95 VAL N N 124.77 0.1 1 965 96 GLY H H 8.32 0.02 1 966 96 GLY HA2 H 4.57 0.02 2 967 96 GLY HA3 H 3.77 0.02 2 968 96 GLY C C 172.30 0.1 1 969 96 GLY CA C 43.82 0.1 1 970 96 GLY N N 112.05 0.1 1 971 97 ARG H H 8.51 0.02 1 972 97 ARG HA H 4.81 0.02 1 973 97 ARG HB2 H 1.87 0.02 2 974 97 ARG HB3 H 1.76 0.02 2 975 97 ARG HG2 H 1.60 0.02 2 976 97 ARG HG3 H 1.48 0.02 2 977 97 ARG HD2 H 3.24 0.02 2 978 97 ARG HD3 H 3.20 0.02 2 980 97 ARG CA C 54.52 0.1 1 982 97 ARG CG C 26.72 0.1 1 983 97 ARG N N 116.67 0.1 1 984 98 GLY H H 8.89 0.02 1 985 98 GLY HA2 H 4.00 0.02 1 986 98 GLY HA3 H 3.79 0.02 1 987 98 GLY CA C 46.42 0.1 1 989 99 GLU HA H 4.18 0.02 1 990 99 GLU HB2 H 2.16 0.02 2 991 99 GLU HB3 H 2.07 0.02 2 992 99 GLU HG2 H 2.38 0.02 1 993 99 GLU HG3 H 2.38 0.02 1 994 99 GLU C C 176.90 0.1 1 995 99 GLU CA C 58.62 0.1 1 996 99 GLU CB C 29.22 0.1 1 997 99 GLU CG C 36.52 0.1 1 998 100 GLN H H 7.80 0.02 1 999 100 GLN HA H 4.50 0.02 1 1000 100 GLN HB2 H 2.29 0.02 1 1001 100 GLN HB3 H 2.29 0.02 1 1002 100 GLN HG2 H 2.48 0.02 1 1003 100 GLN HG3 H 2.48 0.02 1 1004 100 GLN HE21 H 7.01 0.02 2 1005 100 GLN HE22 H 7.61 0.02 2 1006 100 GLN C C 175.40 0.1 1 1007 100 GLN CA C 55.82 0.1 1 1008 100 GLN CB C 28.62 0.1 1 1009 100 GLN CG C 34.42 0.1 1 1010 100 GLN CD C 179.92 0.1 1 1011 100 GLN N N 115.08 0.1 1 1012 100 GLN NE2 N 112.31 0.1 1 1013 101 GLN H H 7.24 0.02 1 1014 101 GLN HA H 4.47 0.02 1 1015 101 GLN HB2 H 1.90 0.02 2 1016 101 GLN HB3 H 1.75 0.02 2 1017 101 GLN HG2 H 2.13 0.02 2 1018 101 GLN HG3 H 2.06 0.02 2 1019 101 GLN HE21 H 6.59 0.02 2 1020 101 GLN HE22 H 7.61 0.02 2 1021 101 GLN C C 176.00 0.1 1 1022 101 GLN CA C 57.22 0.02 1 1023 101 GLN CB C 31.52 0.02 1 1024 101 GLN CG C 34.72 0.02 1 1025 101 GLN CD C 179.92 0.1 1 1026 101 GLN N N 121.43 0.1 1 1027 101 GLN NE2 N 110.71 0.1 1 1028 102 ILE H H 8.79 0.02 1 1029 102 ILE HA H 4.89 0.02 1 1030 102 ILE HB H 2.04 0.02 1 1031 102 ILE HG12 H 1.11 0.02 1 1032 102 ILE HG13 H 1.11 0.02 1 1033 102 ILE HG2 H 1.04 0.02 1 1034 102 ILE HD1 H 0.05 0.02 1 1035 102 ILE C C 174.50 0.1 1 1036 102 ILE CA C 60.42 0.1 1 1037 102 ILE CB C 40.92 0.1 1 1038 102 ILE CG1 C 25.82 0.1 1 1039 102 ILE CG2 C 17.82 0.1 1 1040 102 ILE CD1 C 12.02 0.1 1 1041 102 ILE N N 121.85 0.1 1 1042 103 ASN H H 9.07 0.02 1 1043 103 ASN HA H 6.39 0.02 1 1044 103 ASN HB2 H 2.61 0.02 2 1045 103 ASN HB3 H 2.56 0.02 2 1046 103 ASN HD21 H 6.71 0.02 2 1047 103 ASN HD22 H 7.72 0.02 2 1049 103 ASN CA C 52.72 0.1 1 1050 103 ASN CB C 44.82 0.1 1 1051 103 ASN CG C 174.62 0.1 1 1052 103 ASN N N 116.31 0.1 1 1053 103 ASN ND2 N 115.11 0.1 1 1054 104 HIS H H 9.21 0.02 1 1055 104 HIS HA H 4.78 0.02 1 1056 104 HIS HB2 H 2.75 0.02 2 1057 104 HIS HB3 H 2.53 0.02 2 1058 104 HIS HD2 H 6.39 0.02 5 1059 104 HIS HE1 H 7.83 0.02 5 1060 104 HIS CA C 56.32 0.1 1 1061 104 HIS CB C 34.12 0.1 1 1062 104 HIS CD2 C 122.82 0.1 5 1063 104 HIS CE1 C 139.12 0.1 5 1065 105 HIS HA H 4.35 0.02 1 1066 105 HIS HB2 H 3.02 0.02 2 1067 105 HIS HB3 H 2.89 0.02 2 1068 105 HIS HD2 H 6.70 0.02 5 1069 105 HIS HE1 H 7.77 0.02 5 1070 105 HIS C C 173.30 0.1 1 1071 105 HIS CA C 55.62 0.1 1 1072 105 HIS CB C 31.02 0.1 1 1073 105 HIS CD2 C 123.12 0.1 5 1074 105 HIS CE1 C 137.12 0.1 5 1075 106 TRP H H 8.73 0.02 1 1076 106 TRP HA H 4.45 0.02 1 1077 106 TRP HB2 H 2.75 0.02 1 1078 106 TRP HB3 H 2.75 0.02 1 1079 106 TRP HD1 H 6.87 0.02 1 1080 106 TRP HE1 H 10.10 0.02 1 1081 106 TRP HE3 H 7.57 0.02 4 1082 106 TRP HZ2 H 7.38 0.02 1 1083 106 TRP HZ3 H 7.10 0.02 4 1084 106 TRP HH2 H 6.97 0.02 4 1085 106 TRP C C 171.70 0.1 1 1086 106 TRP CA C 56.72 0.1 1 1087 106 TRP CB C 33.12 0.1 1 1088 106 TRP CD1 C 125.12 0.1 1 1089 106 TRP CE3 C 119.52 0.1 4 1090 106 TRP CZ2 C 114.92 0.1 1 1091 106 TRP CZ3 C 124.02 0.1 4 1092 106 TRP CH2 C 121.92 0.1 4 1093 106 TRP N N 128.99 0.1 1 1094 106 TRP NE1 N 128.93 0.1 1 1095 107 HIS H H 6.49 0.02 1 1096 107 HIS HA H 4.83 0.02 1 1097 107 HIS HB2 H 2.67 0.02 2 1098 107 HIS HB3 H 2.59 0.02 2 1099 107 HIS HD2 H 7.00 0.02 5 1100 107 HIS HE1 H 8.32 0.02 5 1102 107 HIS CA C 54.72 0.1 1 1103 107 HIS CB C 31.12 0.1 1 1104 107 HIS CD2 C 120.62 0.1 5 1105 107 HIS CE1 C 136.72 0.1 5 1106 107 HIS N N 123.39 0.1 1 1107 108 LYS H H 7.92 0.02 1 1108 108 LYS HA H 4.53 0.02 1 1109 108 LYS HB2 H 2.07 0.02 1 1110 108 LYS HB3 H 2.07 0.02 1 1111 108 LYS HG2 H 1.38 0.02 4 1112 108 LYS HG3 H 1.38 0.02 4 1117 110 GLY CA C 45.42 0.1 1 1118 111 SER H H 8.17 0.02 1 1119 111 SER CA C 58.22 0.1 1 1120 111 SER CB C 64.12 0.1 1 1122 112 SER HA H 4.41 0.02 1 1123 112 SER HB2 H 3.88 0.02 1 1124 112 SER HB3 H 3.88 0.02 1 1125 112 SER C C 173.90 0.1 1 1126 112 SER CA C 58.42 0.1 1 1127 112 SER CB C 63.72 0.1 1 1128 113 ILE H H 8.02 0.02 1 1129 113 ILE HA H 4.21 0.02 1 1130 113 ILE HB H 1.90 0.02 1 1131 113 ILE HG12 H 1.47 0.02 1 1132 113 ILE HG13 H 1.19 0.02 1 1133 113 ILE HG2 H 0.92 0.02 1 1134 113 ILE HD1 H 0.87 0.02 1 1135 113 ILE C C 176.60 0.1 1 1136 113 ILE CA C 61.62 0.1 1 1138 113 ILE CG1 C 27.32 0.1 1 1139 113 ILE CG2 C 17.42 0.1 1 1140 113 ILE CD1 C 12.92 0.1 1 1141 113 ILE N N 121.49 0.1 1 1142 114 GLY H H 8.41 0.02 1 1143 114 GLY HA2 H 3.96 0.02 1 1144 114 GLY HA3 H 3.96 0.02 1 1146 114 GLY CA C 45.42 0.1 1 1147 114 GLY N N 113.06 0.1 1 1148 115 LYS H H 7.77 0.02 1 1149 115 LYS HA H 4.21 0.02 1 1150 115 LYS HB2 H 1.86 0.02 2 1151 115 LYS HB3 H 1.72 0.02 2 1152 115 LYS HG2 H 1.37 0.02 1 1153 115 LYS HG3 H 1.37 0.02 1 1154 115 LYS HE2 H 3.00 0.02 1 1155 115 LYS HE3 H 3.00 0.02 1 1158 115 LYS CG C 24.72 0.1 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 76,77 137,138,139,140,141,142 162,163 189,190 1081,1083,1084 1089,1091,1092 316 322,323,324 341 379,380 347 845 851 1111,1112 267,1058,1068,1099 268,1059,1069,1100 272,1062,1073,1104 273,1063,1074,1105 stop_ save_