data_6419 #Corrected using PDB structure: 1XU6A # #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 # 50 K HA 3.68 4.64 # 65 T HA 4.16 3.45 # 74 T HA 4.29 3.42 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 50 K CB 32.06 37.12 # 66 A CB 19.00 26.14 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 40 C N 125.60 115.47 # 74 T N 113.89 125.39 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.01 0.69 0.16 N/A -0.17 -0.06 # #bmr6419.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6419.str file): #HA CA CB CO N HN #N/A +0.43 +0.43 N/A -0.17 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.20 +/-0.26 N/A +/-0.53 +/-0.08 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.723 0.942 0.992 N/A 0.680 0.359 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.146 0.868 1.089 N/A 2.252 0.326 # #*Note: CA and CB offsets differences were greater than 0.5ppm, # Please check for possible misassignment or deuterate effects ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the C-terminal Domain from Trypanosoma brucei Variant Surface Glycoprotein MITat1.2 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chattopadhyay A. . . 2 Jones N. G. . 3 Nietlispach D. . . 4 Nielsen P. R. . 5 Voorheis H. P. . 6 Mott H. R. . 7 Carrington M. . . stop_ _BMRB_accession_number 6419 _BMRB_flat_file_name bmr6419.str _Entry_type new _Submission_date 2004-12-10 _Accession_date 2004-12-10 _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' 383 '15N chemical shifts' 79 '13C chemical shifts' 231 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Structure of the C-terminal Domain from Trypanosoma brucei Variant Surface Glycoprotein MITat1.2 ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . _PubMed_ID 15557330 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chattopadhyay A. . . 2 Jones N. G. . 3 Nietlispach D. . . 4 Nielsen P. R. . 5 Voorheis H. P. . 6 Mott H. R. . 7 Carrington M. . . stop_ _Journal_abbreviation "J. Biol. Chem." _Journal_volume 280 _Journal_issue 8 _Page_first 7228 _Page_last 7235 _Year 2005 loop_ _Keyword "cysteine knot" stop_ save_ ################################## # Molecular system description # ################################## save_system_MITAT _Saveframe_category molecular_system _Mol_system_name "Variant surface glycoprotein MITAT 1.2" _Abbreviation_common "Variant surface glycoprotein MITAT 1.2" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "Variant surface glycoprotein MITAT 1.2" $MITAT stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1XU6 ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_MITAT _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Variant surface glycoprotein MITAT 1.2" _Name_variant . _Abbreviation_common "Variant surface glycoprotein MITAT 1.2" _Mol_thiol_state 'all disulfide bound' ############################## # Polymer residue sequence # ############################## _Residue_count 80 _Mol_residue_sequence ; GSHMLEVLTQKHKPAESQQQ AAETEGSCNKKDQNECKSPC KWHNDAENKKCTLDKEEAKK VADETAKDGKTGNTNTTGSS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 LEU 6 GLU 7 VAL 8 LEU 9 THR 10 GLN 11 LYS 12 HIS 13 LYS 14 PRO 15 ALA 16 GLU 17 SER 18 GLN 19 GLN 20 GLN 21 ALA 22 ALA 23 GLU 24 THR 25 GLU 26 GLY 27 SER 28 CYS 29 ASN 30 LYS 31 LYS 32 ASP 33 GLN 34 ASN 35 GLU 36 CYS 37 LYS 38 SER 39 PRO 40 CYS 41 LYS 42 TRP 43 HIS 44 ASN 45 ASP 46 ALA 47 GLU 48 ASN 49 LYS 50 LYS 51 CYS 52 THR 53 LEU 54 ASP 55 LYS 56 GLU 57 GLU 58 ALA 59 LYS 60 LYS 61 VAL 62 ALA 63 ASP 64 GLU 65 THR 66 ALA 67 LYS 68 ASP 69 GLY 70 LYS 71 THR 72 GLY 73 ASN 74 THR 75 ASN 76 THR 77 THR 78 GLY 79 SER 80 SER stop_ _Sequence_homology_query_date 2005-09-22 _Sequence_homology_query_revised_last_date 2005-09-01 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1XU6 "A Chain A, Structure Of The C-TerminalDomain From Trypanosoma Brucei Variant SurfaceGlycoprotein Mitat1.2" 100.00 80 100 100 5e-42 EMBL CAA40081.1 "variant surface glycoprotein MITat 1.2[Trypanosoma brucei]" 16.81 476 100 100 7e-39 SWISS-PROT P26332 "VSM2_TRYBB Variant surface glycoprotein MITAT1.2 precursor (VSG 221)" 16.81 476 100 100 7e-39 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bond_definitions _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 "Variant surface glycoprotein MITAT 1.2" 28 CYS SG "Variant surface glycoprotein MITAT 1.2" 40 CYS SG single disulfide "Variant surface glycoprotein MITAT 1.2" 36 CYS SG "Variant surface glycoprotein MITAT 1.2" 51 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 $MITAT "Trypanosoma brucei" 5691 Eukaryota . Trypanosoma brucei 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 $MITAT "recombinant technology" "E. coli" Escherichia coli "BL21 TrxB" pET15b 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 $MITAT 1 mM "[U-15N]" "sodium phosphate" 50 mM . "sodium chloride" 100 mM . "sodium azide" 0.05 % . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MITAT 1 mM "[U-13C; U-15N]" "sodium phosphate" 50 mM . "sodium chloride" 100 mM . "sodium azide" 0.05 % . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 1.1 loop_ _Task "refinement" "structure solution" stop_ _Details NILGES save_ save_AZARA _Saveframe_category software _Name AZARA _Version 2.7 loop_ _Task "structure solution" stop_ save_ save_ANSIG _Saveframe_category software _Name ANSIG _Version 3.3 loop_ _Task "structure solution" stop_ save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task "structure solution" stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model DRX _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 3D 15N-SEPARATED NOESY 3D 13C-SEPARATED NOESY CLEANEX ; save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH temperature 298 . K pressure 1 . atm 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 C 13 "methyl protons" ppm 0.0 . indirect . . . 0.251449530 DSS N 15 "methyl protons" ppm 0.0 . indirect . . . 0.101329118 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "Variant surface glycoprotein MITAT 1.2" 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 CA C 58.72 0.120 1 2 2 SER HA H 4.40 0.014 1 3 2 SER CB C 64.18 0.000 1 4 2 SER HB2 H 3.74 0.006 2 5 3 HIS N N 120.82 0.010 1 6 3 HIS H H 8.62 0.002 1 7 3 HIS CA C 56.17 0.060 1 8 3 HIS HA H 4.61 0.002 1 9 3 HIS CB C 29.70 0.070 1 10 3 HIS HB2 H 3.06 0.000 1 11 3 HIS HB3 H 3.17 0.000 1 12 4 MET N N 120.93 0.050 1 13 4 MET H H 8.31 0.007 1 14 4 MET CA C 56.16 0.040 1 15 4 MET HA H 4.33 0.005 1 16 4 MET CB C 33.01 0.060 1 17 4 MET HB2 H 1.91 0.006 1 18 4 MET HB3 H 1.98 0.003 1 19 4 MET CG C 32.10 0.070 1 20 4 MET HG2 H 2.43 0.008 1 21 4 MET HG3 H 2.48 0.004 1 22 4 MET CE C 17.21 0.000 1 23 4 MET HE H 2.03 0.000 1 24 5 LEU N N 122.43 0.050 1 25 5 LEU H H 8.18 0.002 1 26 5 LEU CA C 55.74 0.060 1 27 5 LEU HA H 4.23 0.008 1 28 5 LEU CB C 42.55 0.010 1 29 5 LEU HB2 H 1.90 0.000 1 30 5 LEU HB3 H 2.00 0.000 1 31 5 LEU CG C 27.24 0.110 1 32 5 LEU HG H 1.54 0.008 1 33 5 LEU CD1 C 23.54 0.010 1 34 5 LEU HD1 H 0.79 0.007 2 35 5 LEU CD2 C 25.10 0.010 1 36 5 LEU HD2 H 0.85 0.004 2 37 6 GLU N N 121.63 0.060 1 38 6 GLU H H 8.26 0.002 1 39 6 GLU CA C 57.05 0.020 1 40 6 GLU HA H 4.19 0.006 1 41 6 GLU CB C 30.57 0.020 1 42 6 GLU CG C 36.39 0.020 1 43 6 GLU HG2 H 2.15 0.011 1 44 6 GLU HG3 H 2.24 0.013 1 45 6 GLU HB2 H 1.90 0.010 2 46 7 VAL N N 120.67 0.060 1 47 7 VAL H H 8.05 0.005 1 48 7 VAL CA C 62.83 0.060 1 49 7 VAL HA H 3.98 0.008 1 50 7 VAL CB C 32.84 0.040 1 51 7 VAL HB H 1.99 0.004 1 52 7 VAL CG1 C 21.12 0.090 2 53 7 VAL HG1 H 0.84 0.004 2 54 8 LEU N N 124.72 0.050 1 55 8 LEU H H 8.23 0.003 1 56 8 LEU CA C 55.67 0.010 1 57 8 LEU HA H 4.33 0.004 1 58 8 LEU CB C 42.56 0.030 1 59 8 LEU HB2 H 1.53 0.006 1 60 8 LEU HB3 H 1.61 0.004 1 61 8 LEU CG C 27.18 0.090 1 62 8 LEU HG H 1.55 0.013 1 63 8 LEU CD1 C 23.42 0.020 1 64 8 LEU HD1 H 0.78 0.002 2 65 8 LEU CD2 C 25.11 0.030 1 66 8 LEU HD2 H 0.85 0.003 2 67 9 THR N N 113.90 0.050 1 68 9 THR H H 7.97 0.003 1 69 9 THR CA C 62.22 0.050 1 70 9 THR HA H 4.21 0.012 1 71 9 THR CB C 70.20 0.120 1 72 9 THR HB H 4.13 0.002 1 73 9 THR CG2 C 21.83 0.000 1 74 9 THR HG2 H 1.12 0.004 1 75 10 GLN N N 121.79 0.040 1 76 10 GLN H H 8.19 0.004 1 77 10 GLN CA C 56.05 0.040 1 78 10 GLN HA H 4.23 0.006 1 79 10 GLN CB C 29.70 0.060 1 80 10 GLN HB2 H 1.89 0.007 1 81 10 GLN HB3 H 2.00 0.002 1 82 10 GLN CG C 34.02 0.090 1 83 10 GLN HG2 H 2.26 0.013 2 84 11 LYS N N 121.73 0.050 1 85 11 LYS H H 8.22 0.004 1 86 11 LYS CA C 56.62 0.050 1 87 11 LYS HA H 4.17 0.010 1 88 11 LYS CB C 33.16 0.040 1 89 11 LYS HB2 H 1.74 0.003 1 90 11 LYS HB3 H 1.79 0.004 1 91 11 LYS CG C 24.95 0.020 1 92 11 LYS HG2 H 1.29 0.012 1 93 11 LYS HG3 H 1.41 0.005 1 94 11 LYS CD C 29.38 0.010 1 95 11 LYS CE C 42.33 0.010 1 96 11 LYS HD2 H 1.61 0.011 2 97 11 LYS HE2 H 2.89 0.008 2 98 12 HIS N N 119.29 0.060 1 99 12 HIS H H 8.33 0.005 1 100 12 HIS CA C 55.64 0.020 1 101 12 HIS HA H 4.59 0.013 1 102 12 HIS CB C 30.04 0.100 1 103 12 HIS HB2 H 3.04 0.003 1 104 12 HIS HB3 H 3.10 0.005 1 106 13 LYS H H 8.33 0.005 1 107 13 LYS CA C 54.64 0.070 1 108 13 LYS HA H 4.50 0.003 1 109 13 LYS CB C 32.81 0.070 1 110 13 LYS HB2 H 1.64 0.001 1 111 13 LYS HB3 H 1.74 0.001 1 112 13 LYS CG C 24.98 0.010 1 113 13 LYS CD C 29.36 0.010 1 114 13 LYS CE C 42.43 0.010 1 115 13 LYS HG2 H 1.36 0.004 2 116 13 LYS HD2 H 1.60 0.006 2 117 13 LYS HE2 H 2.91 0.005 2 118 14 PRO CA C 63.46 0.090 1 119 14 PRO HA H 4.32 0.008 1 120 14 PRO CB C 32.35 0.080 1 121 14 PRO HB2 H 1.85 0.008 1 122 14 PRO HB3 H 2.25 0.003 1 123 14 PRO CG C 27.53 0.020 1 124 14 PRO HG2 H 1.93 0.005 1 125 14 PRO HG3 H 1.98 0.005 1 126 14 PRO CD C 51.01 0.030 1 127 14 PRO HD2 H 3.55 0.004 1 128 14 PRO HD3 H 3.72 0.004 1 129 15 ALA N N 123.68 0.040 1 130 15 ALA H H 8.38 0.004 1 131 15 ALA CA C 52.94 0.010 1 132 15 ALA HA H 4.19 0.006 1 133 15 ALA CB C 19.55 0.030 1 134 15 ALA HB H 1.33 0.008 1 135 16 GLU N N 119.46 0.050 1 136 16 GLU H H 8.36 0.001 1 137 16 GLU CA C 56.95 0.010 1 138 16 GLU HA H 4.21 0.003 1 139 16 GLU CB C 30.58 0.020 1 140 16 GLU HB2 H 1.87 0.002 1 141 16 GLU HB3 H 2.00 0.004 1 142 16 GLU CG C 36.40 0.010 1 143 16 GLU HG2 H 2.19 0.004 2 144 17 SER N N 115.93 0.050 1 145 17 SER H H 8.24 0.002 1 146 17 SER CA C 58.61 0.090 1 147 17 SER HA H 4.35 0.011 1 148 17 SER CB C 64.17 0.030 1 149 17 SER HB2 H 3.80 0.009 2 150 18 GLN N N 121.55 0.030 1 151 18 GLN H H 8.34 0.003 1 152 18 GLN CA C 56.28 0.090 1 153 18 GLN HA H 4.25 0.009 1 154 18 GLN CB C 29.83 0.040 1 155 18 GLN HB2 H 1.91 0.002 1 156 18 GLN HB3 H 2.01 0.002 1 157 18 GLN CG C 34.42 0.030 1 158 18 GLN HG2 H 2.19 0.001 1 159 18 GLN HG3 H 2.29 0.006 1 160 19 GLN N N 120.90 0.010 1 161 19 GLN H H 8.30 0.001 1 162 19 GLN CA C 56.13 0.070 1 163 19 GLN HA H 4.22 0.011 1 164 19 GLN CB C 29.72 0.010 1 165 19 GLN HB2 H 1.92 0.009 1 166 19 GLN HB3 H 1.99 0.009 1 167 19 GLN CG C 34.03 0.050 1 168 19 GLN HG2 H 2.29 0.002 2 169 20 GLN N N 121.55 0.060 1 170 20 GLN H H 8.36 0.003 1 171 20 GLN CA C 56.02 0.010 1 172 20 GLN HA H 4.24 0.010 1 173 20 GLN CB C 29.96 0.010 1 174 20 GLN HB2 H 1.91 0.002 1 175 20 GLN HB3 H 2.02 0.014 1 176 20 GLN CG C 33.91 0.010 1 177 20 GLN HG2 H 2.29 0.003 2 178 21 ALA N N 125.35 0.040 1 179 21 ALA H H 8.30 0.002 1 180 21 ALA CA C 52.56 0.070 1 181 21 ALA HA H 4.22 0.004 1 182 21 ALA CB C 19.70 0.060 1 183 21 ALA HB H 1.31 0.002 1 184 22 ALA N N 123.23 0.030 1 185 22 ALA H H 8.16 0.002 1 186 22 ALA CA C 52.48 0.010 1 187 22 ALA HA H 4.28 0.004 1 188 22 ALA CB C 19.76 0.020 1 189 22 ALA HB H 1.31 0.005 1 190 23 GLU N N 118.72 0.040 1 191 23 GLU H H 8.08 0.003 1 192 23 GLU CA C 55.54 0.090 1 193 23 GLU HA H 4.39 0.008 1 194 23 GLU CB C 31.18 0.070 1 195 23 GLU HB2 H 1.45 0.003 1 196 23 GLU HB3 H 2.15 0.005 1 197 23 GLU CG C 35.35 0.070 1 198 23 GLU HG2 H 2.25 0.010 2 199 24 THR N N 111.40 0.030 1 200 24 THR H H 9.04 0.008 1 201 24 THR CA C 59.73 0.080 1 202 24 THR HA H 4.50 0.005 1 203 24 THR CB C 73.39 0.090 1 204 24 THR HB H 4.51 0.001 1 205 24 THR CG2 C 22.11 0.010 1 206 24 THR HG2 H 1.13 0.006 1 207 25 GLU N N 121.60 0.050 1 208 25 GLU H H 9.01 0.002 1 209 25 GLU CA C 60.33 0.120 1 210 25 GLU HA H 3.94 0.009 1 212 25 GLU HB2 H 1.78 0.004 1 213 25 GLU HB3 H 2.09 0.004 1 214 25 GLU CG C 34.76 0.020 1 215 25 GLU HG2 H 2.20 0.008 1 216 25 GLU HG3 H 2.35 0.005 1 217 26 GLY N N 102.66 0.070 1 218 26 GLY H H 8.32 0.006 1 219 26 GLY CA C 47.09 0.010 1 220 26 GLY HA2 H 3.69 0.003 1 221 26 GLY HA3 H 3.75 0.011 1 222 27 SER N N 118.27 0.040 1 223 27 SER H H 8.14 0.004 1 224 27 SER CA C 62.25 0.010 1 225 27 SER HA H 4.15 0.007 1 226 27 SER CB C 62.51 0.010 1 227 27 SER HB2 H 3.81 0.016 1 228 27 SER HB3 H 4.01 0.017 1 229 28 CYS N N 123.51 0.060 1 230 28 CYS H H 8.59 0.003 1 231 28 CYS CA C 57.84 0.010 1 232 28 CYS HA H 4.29 0.005 1 233 28 CYS CB C 36.39 0.030 1 234 28 CYS HB2 H 2.70 0.004 2 235 29 ASN N N 114.69 0.030 1 236 29 ASN H H 8.57 0.002 1 237 29 ASN CA C 55.76 0.070 1 238 29 ASN HA H 4.85 0.007 1 239 29 ASN CB C 40.06 0.050 1 240 29 ASN ND2 N 112.37 0.710 1 241 29 ASN HD21 H 7.77 0.026 1 242 29 ASN HD22 H 8.22 0.007 1 243 29 ASN HB2 H 2.82 0.023 2 244 30 LYS N N 116.02 0.050 1 245 30 LYS H H 6.97 0.005 1 246 30 LYS CA C 57.19 0.010 1 247 30 LYS HA H 4.21 0.007 1 248 30 LYS CB C 33.71 0.010 1 249 30 LYS HB2 H 1.73 0.006 1 250 30 LYS HB3 H 2.00 0.004 1 251 30 LYS CG C 25.13 0.040 1 252 30 LYS HG2 H 1.43 0.016 1 253 30 LYS HG3 H 1.63 0.003 1 254 30 LYS CD C 29.38 0.000 1 255 30 LYS CE C 42.33 0.010 1 256 30 LYS HD2 H 1.62 0.011 2 257 31 LYS N N 120.19 0.050 1 258 31 LYS H H 7.78 0.003 1 259 31 LYS CA C 57.55 0.040 1 260 31 LYS HA H 4.28 0.005 1 261 31 LYS CB C 34.74 0.070 1 262 31 LYS HB2 H 1.58 0.011 1 263 31 LYS HB3 H 2.49 0.007 1 264 31 LYS CG C 26.42 0.030 1 265 31 LYS HG2 H 1.34 0.002 1 266 31 LYS HG3 H 1.76 0.008 1 267 31 LYS CD C 29.97 0.020 1 268 31 LYS HD2 H 1.57 0.002 1 269 31 LYS HD3 H 1.77 0.002 1 270 31 LYS CE C 43.14 0.020 1 271 31 LYS HE2 H 2.82 0.004 1 272 31 LYS HE3 H 3.05 0.003 1 273 32 ASP N N 120.33 0.070 1 274 32 ASP H H 8.31 0.001 1 275 32 ASP CA C 52.58 0.020 1 276 32 ASP HA H 4.71 0.008 1 277 32 ASP CB C 41.63 0.060 1 278 32 ASP HB2 H 2.71 0.003 1 279 32 ASP HB3 H 2.81 0.003 1 280 33 GLN N N 118.31 0.040 1 281 33 GLN H H 7.85 0.006 1 282 33 GLN CA C 60.46 0.110 1 283 33 GLN HA H 2.33 0.007 1 284 33 GLN CB C 27.74 0.110 1 285 33 GLN HB2 H 0.40 0.009 1 286 33 GLN HB3 H 1.01 0.008 1 287 33 GLN CG C 32.01 0.010 1 288 33 GLN HG2 H 0.51 0.012 1 289 33 GLN HG3 H 1.38 0.004 1 290 33 GLN NE2 N 109.41 0.000 1 291 33 GLN HE21 H 6.52 0.000 1 292 33 GLN HE22 H 6.90 0.000 1 293 34 ASN N N 113.89 0.070 1 294 34 ASN H H 8.03 0.006 1 295 34 ASN CA C 55.68 0.080 1 296 34 ASN HA H 4.09 0.010 1 297 34 ASN CB C 38.21 0.010 1 298 34 ASN HB2 H 2.58 0.003 1 299 34 ASN HB3 H 2.68 0.004 1 300 34 ASN ND2 N 113.44 0.040 1 301 34 ASN HD21 H 6.78 0.002 1 302 34 ASN HD22 H 7.60 0.002 1 303 35 GLU N N 115.19 0.040 1 304 35 GLU H H 7.39 0.005 1 305 35 GLU CA C 55.74 0.020 1 306 35 GLU HA H 4.25 0.008 1 307 35 GLU CB C 31.18 0.030 1 308 35 GLU CG C 36.54 0.020 1 309 35 GLU HG2 H 2.13 0.009 1 310 35 GLU HG3 H 2.26 0.005 1 311 35 GLU HB2 H 1.88 0.009 2 312 36 CYS N N 121.66 0.040 1 313 36 CYS H H 7.46 0.003 1 314 36 CYS CA C 57.62 0.100 1 315 36 CYS HA H 4.24 0.007 1 316 36 CYS CB C 41.13 0.010 1 317 36 CYS HB2 H 2.86 0.007 1 318 36 CYS HB3 H 3.31 0.005 1 319 37 LYS N N 126.59 0.070 1 320 37 LYS H H 7.52 0.005 1 321 37 LYS CA C 54.28 0.010 1 322 37 LYS HA H 4.57 0.010 1 323 37 LYS CB C 35.83 0.080 1 324 37 LYS HB2 H 1.59 0.004 1 325 37 LYS HB3 H 1.86 0.002 1 326 37 LYS CG C 24.78 0.010 1 327 37 LYS HG2 H 1.02 0.000 1 328 37 LYS HG3 H 1.18 0.000 1 329 37 LYS CD C 29.22 0.080 1 330 37 LYS CE C 42.53 0.010 1 331 37 LYS HE2 H 2.81 0.001 1 332 37 LYS HE3 H 2.89 0.000 1 333 37 LYS HD2 H 1.56 0.011 2 335 38 SER H H 8.47 0.003 1 336 38 SER CA C 58.42 0.120 1 337 38 SER HA H 4.63 0.015 1 338 38 SER CB C 63.25 0.020 1 339 38 SER HB2 H 3.76 0.003 1 340 38 SER HB3 H 3.85 0.001 1 341 39 PRO CA C 64.69 0.110 1 342 39 PRO HA H 4.75 0.007 1 343 39 PRO CB C 33.74 0.040 1 344 39 PRO CG C 25.50 0.040 1 345 39 PRO HG2 H 1.41 0.006 1 346 39 PRO HG3 H 2.04 0.011 1 347 39 PRO CD C 50.73 0.120 1 348 39 PRO HB2 H 2.28 0.010 2 349 39 PRO HD2 H 3.50 0.008 2 350 40 CYS N N 125.60 0.050 1 351 40 CYS H H 8.83 0.003 1 352 40 CYS CA C 54.19 0.100 1 353 40 CYS HA H 5.19 0.006 1 354 40 CYS CB C 39.53 0.040 1 355 40 CYS HB2 H 2.57 0.006 1 356 40 CYS HB3 H 3.45 0.006 1 357 41 LYS N N 121.40 0.040 1 358 41 LYS H H 9.49 0.002 1 359 41 LYS CA C 55.81 0.070 1 360 41 LYS HA H 4.39 0.006 1 361 41 LYS CB C 36.84 0.020 1 362 41 LYS CG C 24.81 0.010 1 363 41 LYS HG2 H 1.02 0.003 1 364 41 LYS HG3 H 1.15 0.008 1 365 41 LYS CD C 29.29 0.010 1 366 41 LYS CE C 42.46 0.010 1 367 41 LYS HB2 H 1.53 0.016 2 368 41 LYS HD2 H 1.53 0.014 2 369 41 LYS HE2 H 2.81 0.002 2 370 42 TRP N N 126.65 0.080 1 371 42 TRP H H 8.65 0.006 1 372 42 TRP CA C 56.81 0.100 1 373 42 TRP HA H 5.09 0.010 1 374 42 TRP CB C 31.61 0.100 1 375 42 TRP HB2 H 2.97 0.006 1 376 42 TRP HB3 H 3.12 0.002 1 377 42 TRP NE1 N 128.64 0.000 1 378 42 TRP HE1 H 9.95 0.000 1 379 43 HIS N N 127.65 0.040 1 380 43 HIS H H 8.57 0.003 1 381 43 HIS CA C 54.28 0.010 1 382 43 HIS HA H 4.56 0.002 1 383 43 HIS CB C 29.63 0.140 1 384 43 HIS HB2 H 2.86 0.063 2 386 44 ASN H H 8.61 0.007 1 388 44 ASN HA H 4.46 0.007 1 390 44 ASN HB2 H 2.57 0.001 2 391 45 ASP HA H 4.60 0.000 1 392 46 ALA CA C 53.38 0.130 1 393 46 ALA HA H 4.02 0.010 1 394 46 ALA CB C 19.54 0.100 1 395 46 ALA HB H 1.22 0.003 1 396 47 GLU N N 117.78 0.060 1 397 47 GLU H H 8.45 0.004 1 398 47 GLU CA C 57.90 0.010 1 399 47 GLU HA H 4.05 0.011 1 400 47 GLU CB C 30.37 0.120 1 401 47 GLU HB2 H 1.86 0.020 1 402 47 GLU HB3 H 1.95 0.002 1 403 47 GLU CG C 36.39 0.010 1 404 47 GLU HG2 H 2.13 0.002 2 405 48 ASN N N 115.73 0.070 1 406 48 ASN H H 7.95 0.005 1 407 48 ASN CA C 53.33 0.110 1 408 48 ASN HA H 4.62 0.007 1 409 48 ASN CB C 40.20 0.040 1 410 48 ASN HB2 H 2.59 0.000 1 411 48 ASN HB3 H 2.64 0.000 1 412 48 ASN ND2 N 113.32 0.200 1 413 48 ASN HD21 H 6.82 0.005 1 414 48 ASN HD22 H 7.56 0.002 1 415 49 LYS N N 120.30 0.040 1 416 49 LYS H H 8.07 0.003 1 417 49 LYS CA C 55.93 0.040 1 418 49 LYS HA H 4.14 0.003 1 419 49 LYS CB C 32.17 0.000 1 420 49 LYS HB2 H 1.72 0.000 1 421 49 LYS HB3 H 1.79 0.000 1 422 49 LYS CG C 25.07 0.000 1 423 49 LYS HG2 H 1.28 0.003 1 424 49 LYS HG3 H 1.32 0.004 1 425 49 LYS CD C 29.43 0.070 1 426 49 LYS HD2 H 1.60 0.002 1 427 49 LYS HD3 H 1.66 0.010 1 428 49 LYS CE C 42.49 0.020 1 429 49 LYS HE2 H 2.92 0.010 2 431 50 LYS H H 7.58 0.002 1 432 50 LYS CA C 57.58 0.060 1 433 50 LYS HA H 3.69 0.007 1 434 50 LYS CB C 32.33 0.000 1 435 50 LYS CG C 25.22 0.050 1 436 50 LYS HG2 H 0.93 0.003 1 437 50 LYS HG3 H 1.01 0.007 1 438 50 LYS CD C 29.81 0.050 1 439 50 LYS CE C 42.75 0.010 1 440 50 LYS HD2 H 1.42 0.004 2 441 50 LYS HE2 H 2.80 0.005 2 442 51 CYS CA C 55.23 0.000 1 443 51 CYS HA H 5.33 0.007 1 444 51 CYS CB C 41.44 0.010 1 445 51 CYS HB2 H 3.04 0.003 1 446 51 CYS HB3 H 3.88 0.001 1 447 52 THR N N 119.49 0.060 1 448 52 THR H H 8.86 0.003 1 449 52 THR CA C 59.65 0.110 1 450 52 THR HA H 4.55 0.016 1 451 52 THR CB C 71.67 0.070 1 452 52 THR HB H 4.42 0.006 1 453 52 THR CG2 C 20.76 0.010 1 454 52 THR HG2 H 0.88 0.005 1 455 53 LEU N N 123.58 0.060 1 456 53 LEU H H 8.95 0.002 1 457 53 LEU CA C 56.24 0.090 1 458 53 LEU HA H 4.50 0.004 1 459 53 LEU CB C 43.40 0.030 1 460 53 LEU HB2 H 1.05 0.006 1 461 53 LEU HB3 H 1.75 0.005 1 462 53 LEU CG C 27.13 0.020 1 463 53 LEU HG H 1.28 0.006 1 464 53 LEU CD1 C 24.02 0.050 1 465 53 LEU HD1 H 0.63 0.005 2 466 53 LEU CD2 C 26.22 0.030 1 467 53 LEU HD2 H 0.73 0.004 2 468 54 ASP N N 126.98 0.100 1 469 54 ASP H H 8.58 0.003 1 470 54 ASP CA C 54.29 0.080 1 471 54 ASP HA H 4.59 0.013 1 472 54 ASP CB C 42.05 0.020 1 473 54 ASP HB2 H 2.27 0.004 1 474 54 ASP HB3 H 2.89 0.005 1 475 55 LYS N N 124.24 0.030 1 476 55 LYS H H 8.44 0.004 1 477 55 LYS CA C 58.00 0.010 1 478 55 LYS HA H 4.06 0.008 1 479 55 LYS CB C 33.17 0.070 1 480 55 LYS HB2 H 1.73 0.008 1 481 55 LYS HB3 H 1.78 0.003 1 482 55 LYS CG C 25.10 0.000 1 483 55 LYS HG2 H 1.35 0.000 1 484 55 LYS HG3 H 1.42 0.002 1 485 55 LYS CD C 29.33 0.010 1 486 55 LYS CE C 42.28 0.180 1 487 55 LYS HD2 H 1.67 0.001 2 488 55 LYS HE2 H 2.93 0.003 2 489 56 GLU N N 120.21 0.070 1 490 56 GLU H H 8.26 0.004 1 491 56 GLU CA C 57.95 0.020 1 492 56 GLU HA H 4.11 0.011 1 493 56 GLU CB C 29.90 0.040 1 494 56 GLU HB2 H 1.92 0.016 1 495 56 GLU HB3 H 2.02 0.000 1 496 56 GLU CG C 36.49 0.010 1 497 56 GLU HG2 H 2.19 0.000 1 498 56 GLU HG3 H 2.27 0.000 1 499 57 GLU N N 121.54 0.090 1 500 57 GLU H H 8.30 0.009 1 501 57 GLU CA C 57.70 0.010 1 502 57 GLU HA H 4.09 0.003 1 503 57 GLU CB C 30.25 0.010 1 504 57 GLU CG C 36.19 0.010 1 505 57 GLU HG2 H 2.18 0.000 1 506 57 GLU HG3 H 2.27 0.000 1 507 57 GLU HB2 H 1.95 0.016 2 508 58 ALA N N 122.79 0.070 1 509 58 ALA H H 8.32 0.005 1 510 58 ALA CA C 53.84 0.060 1 511 58 ALA HA H 4.08 0.004 1 512 58 ALA CB C 18.92 0.060 1 513 58 ALA HB H 1.35 0.008 1 514 59 LYS N N 119.13 0.070 1 515 59 LYS H H 7.83 0.004 1 516 59 LYS CA C 57.27 0.110 1 517 59 LYS HA H 4.13 0.005 1 518 59 LYS CB C 33.11 0.010 1 519 59 LYS HB2 H 1.72 0.017 1 520 59 LYS HB3 H 1.78 0.001 1 521 59 LYS CG C 25.00 0.010 1 522 59 LYS HG2 H 1.35 0.022 1 523 59 LYS HG3 H 1.44 0.003 1 524 59 LYS CD C 29.38 0.000 1 525 59 LYS CE C 42.37 0.010 1 526 59 LYS HD2 H 1.61 0.004 2 527 59 LYS HE2 H 2.90 0.004 2 528 60 LYS N N 121.08 0.060 1 529 60 LYS H H 7.89 0.009 1 530 60 LYS CA C 57.37 0.140 1 531 60 LYS HA H 4.18 0.005 1 532 60 LYS CB C 33.13 0.080 1 533 60 LYS HB2 H 1.72 0.018 1 534 60 LYS HB3 H 1.78 0.015 1 535 60 LYS CG C 25.02 0.050 1 536 60 LYS HG2 H 1.32 0.014 1 537 60 LYS HG3 H 1.42 0.015 1 538 60 LYS CD C 29.48 0.000 1 539 60 LYS CE C 42.36 0.000 1 540 60 LYS HD2 H 1.60 0.006 2 541 60 LYS HE2 H 2.89 0.006 2 542 61 VAL N N 119.66 0.050 1 543 61 VAL H H 7.98 0.006 1 544 61 VAL CA C 63.28 0.070 1 545 61 VAL HA H 3.95 0.013 1 546 61 VAL CB C 32.87 0.070 1 547 61 VAL HB H 2.02 0.013 1 548 61 VAL CG1 C 21.13 0.060 1 549 61 VAL HG1 H 0.84 0.002 2 550 61 VAL CG2 C 21.06 0.000 1 551 61 VAL HG2 H 0.89 0.001 2 552 62 ALA N N 126.01 0.040 1 553 62 ALA H H 8.13 0.002 1 554 62 ALA CA C 53.39 0.010 1 555 62 ALA HA H 4.19 0.010 1 556 62 ALA CB C 19.45 0.050 1 557 62 ALA HB H 1.35 0.006 1 558 63 ASP N N 119.16 0.030 1 559 63 ASP H H 8.21 0.007 1 560 63 ASP CA C 55.03 0.010 1 561 63 ASP HA H 4.49 0.013 1 562 63 ASP CB C 41.39 0.020 1 563 63 ASP HB2 H 2.61 0.012 2 564 64 GLU N N 120.95 0.040 1 565 64 GLU H H 8.34 0.003 1 566 64 GLU CA C 57.52 0.010 1 567 64 GLU HA H 4.23 0.027 1 568 64 GLU CB C 30.20 0.080 1 569 64 GLU HB2 H 1.94 0.013 1 570 64 GLU HB3 H 2.06 0.001 1 571 64 GLU CG C 36.59 0.020 1 572 64 GLU HG2 H 2.20 0.000 1 573 64 GLU HG3 H 2.27 0.000 1 574 65 THR N N 113.76 0.040 1 575 65 THR H H 8.12 0.003 1 576 65 THR CA C 63.04 0.050 1 577 65 THR HA H 4.17 0.010 1 578 65 THR CB C 70.01 0.030 1 579 65 THR HB H 4.16 0.000 1 580 65 THR CG2 C 21.85 0.000 1 581 65 THR HG2 H 1.17 0.012 1 582 66 ALA N N 125.31 0.030 1 583 66 ALA H H 8.03 0.005 1 584 66 ALA CA C 53.05 0.010 1 585 66 ALA HA H 4.23 0.015 1 586 66 ALA CB C 19.27 0.050 1 587 66 ALA HB H 1.33 0.014 1 588 67 LYS N N 119.76 0.040 1 589 67 LYS H H 8.09 0.006 1 590 67 LYS CA C 56.95 0.090 1 591 67 LYS HA H 4.20 0.006 1 592 67 LYS CB C 33.15 0.050 1 593 67 LYS HB2 H 1.71 0.005 1 594 67 LYS HB3 H 1.79 0.013 1 595 67 LYS CG C 24.98 0.090 1 596 67 LYS CD C 29.35 0.010 1 597 67 LYS CE C 42.43 0.070 1 598 67 LYS HG2 H 1.35 0.001 2 599 67 LYS HD2 H 1.65 0.024 2 600 67 LYS HE2 H 2.91 0.001 2 601 68 ASP N N 119.85 0.040 1 602 68 ASP H H 8.17 0.004 1 603 68 ASP CA C 54.79 0.080 1 604 68 ASP HA H 4.51 0.008 1 606 68 ASP HB2 H 2.63 0.005 2 607 69 GLY N N 108.43 0.030 1 608 69 GLY H H 8.23 0.001 1 609 69 GLY CA C 45.86 0.010 1 610 69 GLY HA2 H 3.89 0.009 2 611 70 LYS N N 120.09 0.020 1 612 70 LYS H H 8.12 0.004 1 613 70 LYS CA C 56.75 0.080 1 614 70 LYS HA H 4.33 0.006 1 615 70 LYS CB C 33.18 0.040 1 616 70 LYS HB2 H 1.74 0.005 1 617 70 LYS HB3 H 1.80 0.011 1 618 70 LYS CG C 24.94 0.040 1 619 70 LYS HG2 H 1.33 0.000 1 620 70 LYS HG3 H 1.39 0.000 1 621 70 LYS CD C 29.60 0.010 1 622 70 LYS CE C 42.45 0.050 1 623 70 LYS HD2 H 1.61 0.007 2 624 70 LYS HE2 H 2.91 0.006 2 625 71 THR N N 113.87 0.060 1 626 71 THR H H 8.12 0.003 1 627 71 THR CA C 62.19 0.030 1 628 71 THR HA H 4.27 0.014 1 630 71 THR HB H 4.17 0.006 1 631 71 THR CG2 C 21.65 0.000 1 632 71 THR HG2 H 1.13 0.010 1 633 72 GLY N N 110.42 0.060 1 634 72 GLY H H 8.34 0.003 1 635 72 GLY CA C 45.62 0.030 1 636 72 GLY HA2 H 3.91 0.005 2 637 73 ASN N N 118.31 0.020 1 638 73 ASN H H 8.30 0.003 1 639 73 ASN CA C 53.47 0.010 1 640 73 ASN HA H 4.71 0.014 1 641 73 ASN CB C 39.45 0.010 1 642 73 ASN HB2 H 2.71 0.001 1 643 73 ASN HB3 H 2.79 0.003 1 644 73 ASN ND2 N 112.44 0.250 1 645 73 ASN HD21 H 6.85 0.004 1 646 73 ASN HD22 H 7.53 0.001 1 647 74 THR N N 113.89 0.000 1 648 74 THR H H 8.16 0.000 1 649 74 THR CA C 62.22 0.060 1 650 74 THR HA H 4.30 0.003 1 651 74 THR CB C 69.97 0.020 1 652 74 THR HB H 4.18 0.001 1 653 74 THR CG2 C 21.69 0.010 1 654 74 THR HG2 H 1.11 0.001 1 655 75 ASN N N 120.63 0.060 1 656 75 ASN H H 8.46 0.003 1 657 75 ASN CA C 53.62 0.060 1 658 75 ASN HA H 4.72 0.013 1 659 75 ASN CB C 39.23 0.030 1 660 75 ASN HB2 H 2.72 0.017 1 661 75 ASN HB3 H 2.81 0.001 1 662 76 THR N N 113.78 0.000 1 663 76 THR H H 8.16 0.000 1 664 76 THR CA C 62.02 0.050 1 665 76 THR HA H 4.36 0.001 1 666 76 THR CB C 70.01 0.020 1 667 76 THR HB H 4.22 0.003 1 668 76 THR CG2 C 21.64 0.020 1 669 76 THR HG2 H 1.11 0.002 1 670 77 THR N N 115.26 0.050 1 671 77 THR H H 8.14 0.003 1 672 77 THR CA C 62.44 0.050 1 673 77 THR HA H 4.29 0.011 1 675 77 THR HB H 4.19 0.003 1 676 77 THR CG2 C 21.67 0.020 1 677 77 THR HG2 H 1.14 0.008 1 678 78 GLY N N 110.96 0.080 1 679 78 GLY H H 8.36 0.002 1 680 78 GLY CA C 45.65 0.020 1 681 78 GLY HA2 H 3.96 0.007 2 682 79 SER N N 115.38 0.040 1 683 79 SER H H 8.16 0.002 1 684 79 SER CA C 58.43 0.080 1 685 79 SER HA H 4.47 0.010 1 686 79 SER CB C 64.54 0.150 1 687 79 SER HB2 H 3.81 0.007 2 689 80 SER H H 7.98 0.003 1 691 80 SER HA H 4.22 0.009 1 693 80 SER HB2 H 3.77 0.007 2 stop_ save_