data_6841 #Corrected using PDB structure: 2B1UA # #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 # 15 F HA 4.07 4.95 # 39 L HA 4.33 3.57 # 53 V HA 4.59 3.69 # 55 Q HA 4.05 5.69 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 55 Q N 116.76 130.23 # #After reference correction, the following residues still #have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: #NUM AA CS Observed* Predicted # 21 G H 10.16 7.36 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.02 N/A N/A N/A 0.49 0.07 # #bmr6841.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6841.str file): #HA CA CB CO N HN #N/A N/A N/A N/A +0.49 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.04 N/A N/A N/A +/-0.54 +/-0.09 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.615 N/A N/A N/A 0.663 0.153 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.173 N/A N/A N/A 2.127 0.379 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Calmodulin-like Skin Protein C terminal domain ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Babini E. . . 2 Bertini I. . . 3 Capozzi F. . . 4 Chirivino E. . . 5 Luchinat C. . . stop_ _BMRB_accession_number 6841 _BMRB_flat_file_name bmr6841.str _Entry_type new _Submission_date 2005-09-29 _Accession_date 2005-10-20 _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" 357 "15N chemical shifts" 64 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; A Structural and Dynamic Characterization of the EF-Hand Protein CLSP ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . _PubMed_ID 16765896 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Babini E. . . 2 Bertini I. . . 3 Capozzi F. . . 4 Chirivino E. . . 5 Luchinat C. . . stop_ _Journal_abbreviation Structure _Journal_name_full "Structure (Cambridge, MA, United States)" _Journal_volume 14 _Journal_issue 6 _Page_first 1029 _Page_last 1038 _Year 2006 loop_ _Keyword CLSP "Calmodulin-like skin protein" "NMR, Solution structure" "Backbone dynamic" "Structural Genomics" PSI "Protein Structure Initiative" "Structural Proteomics in Europe" SPINE stop_ save_ ################################## # Molecular system description # ################################## save_system_p5 _Saveframe_category molecular_system _Mol_system_name "Calmodulin-like protein 5" _Abbreviation_common "Calmodulin-like protein 5" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "Calmodulin-like protein 5" $p5 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state "not present" loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 2B1U ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_p5 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Calmodulin-like protein 5" _Name_variant . _Abbreviation_common "Calmodulin-like protein 5" _Mol_thiol_state "not present" ############################## # Polymer residue sequence # ############################## _Residue_count 71 _Mol_residue_sequence ; ARAGLEDLQVAFRAFDQDGD GHITVDELRRAMAGLGQPLP QEELDAMIREADVDQDGRVN YEEFARMLAQE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 76 ALA 2 77 ARG 3 78 ALA 4 79 GLY 5 80 LEU 6 81 GLU 7 82 ASP 8 83 LEU 9 84 GLN 10 85 VAL 11 86 ALA 12 87 PHE 13 88 ARG 14 89 ALA 15 90 PHE 16 91 ASP 17 92 GLN 18 93 ASP 19 94 GLY 20 95 ASP 21 96 GLY 22 97 HIS 23 98 ILE 24 99 THR 25 100 VAL 26 101 ASP 27 102 GLU 28 103 LEU 29 104 ARG 30 105 ARG 31 106 ALA 32 107 MET 33 108 ALA 34 109 GLY 35 110 LEU 36 111 GLY 37 112 GLN 38 113 PRO 39 114 LEU 40 115 PRO 41 116 GLN 42 117 GLU 43 118 GLU 44 119 LEU 45 120 ASP 46 121 ALA 47 122 MET 48 123 ILE 49 124 ARG 50 125 GLU 51 126 ALA 52 127 ASP 53 128 VAL 54 129 ASP 55 130 GLN 56 131 ASP 57 132 GLY 58 133 ARG 59 134 VAL 60 135 ASN 61 136 TYR 62 137 GLU 63 138 GLU 64 139 PHE 65 140 ALA 66 141 ARG 67 142 MET 68 143 LEU 69 144 ALA 70 145 GLN 71 146 GLU stop_ _Sequence_homology_query_date 2006-07-20 _Sequence_homology_query_revised_last_date 2006-07-20 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 2B1U "A Chain A, Solution Structure OfCalmodulin-Like Skin Protein C Terminal Domain" 100.00 71 100 100 2e-33 DBJ BAD96464.1 "calmodulin-like skin protein variant[Homo sapiens]" 48.63 146 100 100 2e-33 EMBL CAI11030.1 "calmodulin-like 5 [Homo sapiens]" 48.63 146 100 100 2e-33 GenBank AAF66821.1 "calmodulin-like skin protein [Homosapiens]" 48.63 146 100 100 2e-33 GenBank AAH39172.1 "Calmodulin-like skin protein [Homosapiens]" 48.63 146 100 100 2e-33 REF NP_059118.1 "calmodulin-like skin protein [Homosapiens]" 48.63 146 100 100 2e-33 SWISS-PROT Q9NZT1 "CALL5_HUMAN Calmodulin-like protein 5(Calmodulin-like skin protein)" 48.63 146 100 100 2e-33 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $p5 Human 9606 Eukaryota Metazoa Homo sapiens 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 $p5 "recombinant technology" "E. Coli" ? ? ? ? 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 $p5 2 mM [U-15N] NaCl 100 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 3.5 loop_ _Task collection stop_ _Details Bruker save_ save_CARA _Saveframe_category software _Name CARA _Version 1.2 loop_ _Task "data analysis" stop_ _Details "Keller, R." save_ save_CYANA _Saveframe_category software _Name CYANA _Version 1.2 loop_ _Task "structure solution" stop_ _Details "Herrmann, T., Guntert, P., and Wuthrich, K" save_ save_AMBER _Saveframe_category software _Name AMBER _Version 5.0 loop_ _Task refinement stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 2D NOESY 2D TOCSY 3D 15N-separated NOESY 3D 15N-separated TOCSY HNHA ; save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 . pH temperature 298 . K "ionic strength" 100 . mM 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 water H 1 . ppm . . . . . . . Urea C 13 . ppm . . . . . . . Urea N 15 . ppm . . . . . . . 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 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "Calmodulin-like protein 5" 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 ARG HA H 4.25 0.001 . 2 2 ARG HB2 H 1.79 0.008 . 3 2 ARG HB3 H 1.69 0.003 . 4 2 ARG HG2 H 1.60 0.03 . 5 2 ARG HD2 H 3.12 0.004 . 6 3 ALA N N 125.85 0.2 . 7 3 ALA H H 8.35 0.002 . 8 3 ALA HA H 4.30 0.001 . 9 3 ALA HB H 1.26 0.003 . 10 4 GLY N N 108.98 0.2 . 11 4 GLY H H 8.73 0.003 . 12 4 GLY HA2 H 4.13 0.010 . 13 4 GLY HA3 H 3.84 0.002 . 14 5 LEU N N 121.47 0.2 . 15 5 LEU H H 8.41 0.001 . 16 5 LEU HA H 3.83 0.005 . 17 5 LEU HB2 H 1.62 0.003 . 18 5 LEU HB3 H 1.42 0.001 . 19 5 LEU HG H 1.40 0.009 . 20 5 LEU HD1 H 0.80 0.002 . 21 5 LEU HD2 H 0.73 0.001 . 22 6 GLU N N 117.52 0.2 . 23 6 GLU H H 8.70 0.105 . 24 6 GLU HA H 4.09 0.004 . 25 6 GLU HB2 H 1.92 0.03 . 26 6 GLU HG2 H 2.22 0.007 . 27 7 ASP N N 117.67 0.2 . 28 7 ASP H H 7.45 0.001 . 29 7 ASP HA H 4.24 0.004 . 30 7 ASP HB2 H 2.62 0.004 . 31 7 ASP HB3 H 2.50 0.001 . 32 8 LEU N N 120.48 0.2 . 33 8 LEU H H 7.76 0.03 . 34 8 LEU HA H 3.38 0.003 . 35 8 LEU HB2 H 1.76 0.001 . 36 8 LEU HB3 H 1.01 0.006 . 37 8 LEU HG H 1.37 0.001 . 38 8 LEU HD1 H 0.73 0.001 . 39 8 LEU HD2 H 0.60 0.028 . 40 9 GLN N N 116.17 0.2 . 41 9 GLN H H 8.25 0.001 . 42 9 GLN HA H 3.71 0.002 . 43 9 GLN HB2 H 2.30 0.001 . 44 9 GLN HB3 H 1.94 0.002 . 45 9 GLN HG2 H 2.56 0.001 . 46 9 GLN HE21 H 7.80 0.001 . 47 9 GLN HE22 H 6.64 0.001 . 48 10 VAL N N 117.39 0.2 . 49 10 VAL H H 7.83 0.001 . 50 10 VAL HA H 3.42 0.002 . 51 10 VAL HB H 1.98 0.007 . 52 10 VAL HG1 H 1.02 0.001 . 53 10 VAL HG2 H 0.83 0.001 . 54 11 ALA N N 122.13 0.2 . 55 11 ALA H H 7.30 0.001 . 56 11 ALA HA H 4.00 0.03 . 57 11 ALA HB H 1.20 0.001 . 58 12 PHE N N 115.61 0.2 . 59 12 PHE H H 8.03 0.239 . 60 12 PHE HA H 4.33 0.001 . 61 12 PHE HB2 H 2.62 0.099 . 62 12 PHE HB3 H 2.29 0.003 . 63 12 PHE HD1 H 6.91 0.001 . 64 12 PHE HE1 H 7.11 0.173 . 65 12 PHE HZ H 7.25 0.023 . 66 13 ARG N N 118.16 0.2 . 67 13 ARG H H 8.31 0.001 . 68 13 ARG HA H 3.65 0.005 . 69 13 ARG HB2 H 1.91 0.002 . 70 13 ARG HG2 H 1.84 0.001 . 71 13 ARG HD2 H 3.22 0.007 . 72 13 ARG HD3 H 3.06 0.001 . 73 14 ALA N N 120.34 0.2 . 74 14 ALA H H 7.06 0.001 . 75 14 ALA HA H 3.89 0.002 . 76 14 ALA HB H 1.09 0.001 . 77 15 PHE N N 113.71 0.2 . 78 15 PHE H H 7.37 0.012 . 79 15 PHE HA H 4.05 1.136 . 80 15 PHE HB2 H 3.30 0.003 . 81 15 PHE HB3 H 2.77 0.001 . 82 15 PHE HD1 H 7.31 0.001 . 83 15 PHE HE1 H 7.25 0.001 . 84 15 PHE HZ H 7.11 0.03 . 85 16 ASP N N 121.33 0.2 . 86 16 ASP H H 7.60 0.003 . 87 16 ASP HA H 5.02 0.001 . 88 16 ASP HB2 H 3.23 0.003 . 89 16 ASP HB3 H 2.41 0.03 . 90 17 GLN N N 124.43 0.2 . 91 17 GLN H H 8.41 0.002 . 92 17 GLN HA H 4.06 0.005 . 93 17 GLN HB2 H 2.14 0.005 . 94 17 GLN HB3 H 2.03 0.03 . 95 17 GLN HG2 H 2.42 0.005 . 96 17 GLN HG3 H 2.35 0.001 . 97 17 GLN HE21 H 7.59 0.001 . 98 17 GLN HE22 H 6.76 0.002 . 99 18 ASP N N 115.68 0.2 . 100 18 ASP H H 8.43 0.002 . 101 18 ASP HA H 4.62 0.03 . 102 18 ASP HB2 H 2.75 0.009 . 103 18 ASP HB3 H 2.64 0.002 . 104 19 GLY N N 110.53 0.2 . 105 19 GLY H H 7.76 0.002 . 106 19 GLY HA2 H 3.89 0.025 . 107 19 GLY HA3 H 3.49 0.607 . 109 20 ASP H H 8.73 0.001 . 110 20 ASP HA H 4.71 0.03 . 111 20 ASP HB2 H 3.04 0.007 . 112 20 ASP HB3 H 2.91 0.663 . 113 21 GLY H H 10.09 0.003 . 114 21 GLY HA2 H 3.86 0.003 . 115 21 GLY HA3 H 3.14 0.002 . 116 22 HIS N N 118.21 0.2 . 117 22 HIS H H 8.46 0.469 . 118 22 HIS HA H 5.74 0.001 . 119 22 HIS HB2 H 3.08 0.001 . 120 22 HIS HB3 H 2.64 0.004 . 121 22 HIS HD2 H 6.65 0.002 . 122 23 ILE N N 113.91 0.2 . 123 23 ILE H H 8.24 0.004 . 124 23 ILE HA H 5.08 0.002 . 125 23 ILE HB H 2.51 0.005 . 126 23 ILE HG12 H 0.98 0.694 . 127 23 ILE HG13 H 1.22 0.001 . 128 23 ILE HD1 H 0.82 0.002 . 129 24 THR N N 111.83 0.2 . 130 24 THR H H 8.94 0.03 . 131 24 THR HA H 4.66 0.03 . 132 24 THR HG2 H 1.22 0.002 . 133 25 VAL N N 119.43 0.2 . 134 25 VAL H H 8.48 0.002 . 135 25 VAL HA H 3.36 0.002 . 136 25 VAL HB H 1.92 0.006 . 137 25 VAL HG1 H 0.87 0.001 . 138 25 VAL HG2 H 0.81 0.03 . 139 26 ASP N N 118.54 0.2 . 140 26 ASP H H 8.00 0.001 . 141 26 ASP HA H 4.22 0.002 . 142 26 ASP HB2 H 2.50 0.007 . 143 26 ASP HB3 H 2.39 0.002 . 144 27 GLU N N 121.05 0.2 . 145 27 GLU H H 7.56 0.002 . 146 27 GLU HA H 3.06 0.003 . 147 27 GLU HB2 H 2.09 0.007 . 148 27 GLU HB3 H 0.95 0.001 . 149 27 GLU HG2 H 2.04 0.010 . 150 27 GLU HG3 H 1.80 0.001 . 151 28 LEU N N 121.56 0.2 . 152 28 LEU H H 8.14 0.001 . 153 28 LEU HA H 3.48 0.005 . 154 28 LEU HB2 H 1.67 0.001 . 155 28 LEU HB3 H 1.08 0.003 . 156 28 LEU HG H 0.33 0.002 . 157 28 LEU HD1 H 0.03 0.002 . 158 28 LEU HD2 H -0.23 0.002 . 159 29 ARG N N 117.73 0.2 . 160 29 ARG H H 8.23 0.002 . 161 29 ARG HA H 3.65 0.003 . 162 29 ARG HB2 H 1.83 0.001 . 163 29 ARG HB3 H 1.76 0.004 . 164 29 ARG HG2 H 1.36 0.003 . 165 29 ARG HD2 H 3.12 0.004 . 166 29 ARG HD3 H 3.08 0.001 . 167 29 ARG HE H 7.15 0.03 . 168 30 ARG N N 121.61 0.2 . 169 30 ARG H H 7.98 0.001 . 170 30 ARG HA H 3.94 0.03 . 171 30 ARG HB2 H 1.72 0.03 . 172 30 ARG HG2 H 1.59 0.03 . 173 30 ARG HD2 H 3.08 0.002 . 174 30 ARG HE H 7.24 0.03 . 175 31 ALA N N 124.16 0.2 . 176 31 ALA H H 8.71 0.002 . 177 31 ALA HA H 4.17 0.002 . 178 31 ALA HB H 1.53 0.004 . 179 32 MET N N 115.61 0.2 . 180 32 MET H H 8.12 0.002 . 181 32 MET HA H 4.24 0.006 . 182 32 MET HB2 H 2.11 0.203 . 183 32 MET HG2 H 2.73 0.003 . 184 32 MET HE H 2.05 0.003 . 185 33 ALA N N 122.75 0.2 . 186 33 ALA H H 8.02 0.001 . 187 33 ALA HA H 4.04 0.002 . 188 33 ALA HB H 1.47 0.002 . 189 34 GLY N N 106.41 0.2 . 190 34 GLY H H 7.98 0.003 . 191 34 GLY HA2 H 4.00 0.008 . 192 34 GLY HA3 H 3.91 0.03 . 193 35 LEU N N 119.90 0.2 . 194 35 LEU H H 7.12 0.002 . 195 35 LEU HA H 4.26 0.002 . 196 35 LEU HB2 H 1.68 0.008 . 197 35 LEU HB3 H 1.55 0.001 . 198 35 LEU HD1 H 0.72 0.008 . 199 35 LEU HD2 H 0.69 0.001 . 200 36 GLY N N 108.13 0.2 . 201 36 GLY H H 7.71 1.039 . 202 36 GLY HA2 H 3.97 0.03 . 203 36 GLY HA3 H 3.72 0.03 . 205 37 GLN H H 7.91 0.001 . 206 37 GLN HA H 4.47 0.002 . 207 37 GLN HG2 H 2.23 0.007 . 208 37 GLN HB2 H 2.09 0.001 . 209 37 GLN HB3 H 1.84 0.001 . 210 37 GLN HE21 H 7.47 0.001 . 211 37 GLN HE22 H 6.82 0.001 . 212 38 PRO HA H 4.31 0.003 . 213 38 PRO HB2 H 1.84 0.03 . 214 38 PRO HG2 H 1.91 0.03 . 215 38 PRO HD2 H 3.56 0.006 . 216 38 PRO HD3 H 3.50 0.003 . 217 39 LEU H H 7.97 0.03 . 218 39 LEU HA H 4.31 0.03 . 219 39 LEU HB2 H 2.17 0.03 . 220 39 LEU HD1 H 0.84 0.03 . 221 40 PRO HA H 4.39 0.001 . 222 40 PRO HB2 H 2.44 0.001 . 223 40 PRO HB3 H 1.86 0.001 . 224 40 PRO HG2 H 2.08 0.001 . 225 40 PRO HG3 H 1.98 0.001 . 226 40 PRO HD2 H 3.83 0.001 . 227 40 PRO HD3 H 3.58 0.001 . 228 41 GLN N N 125.24 0.2 . 229 41 GLN H H 8.88 0.03 . 230 41 GLN HA H 3.69 0.002 . 231 41 GLN HB2 H 2.14 0.001 . 232 41 GLN HB3 H 1.93 0.001 . 233 41 GLN HG2 H 2.34 0.001 . 234 41 GLN HE21 H 7.89 0.001 . 235 41 GLN HE22 H 6.67 0.001 . 236 42 GLU N N 116.28 0.2 . 237 42 GLU H H 9.38 0.03 . 238 42 GLU HA H 4.10 0.006 . 239 42 GLU HB2 H 1.97 0.03 . 240 42 GLU HG2 H 2.31 0.004 . 241 43 GLU N N 120.05 0.2 . 242 43 GLU H H 7.16 0.002 . 243 43 GLU HA H 4.12 0.001 . 244 43 GLU HB2 H 2.03 0.03 . 245 43 GLU HB3 H 1.96 0.001 . 246 43 GLU HG2 H 2.23 0.001 . 247 43 GLU HG3 H 2.17 0.03 . 248 44 LEU N N 121.68 0.2 . 249 44 LEU H H 7.92 0.002 . 250 44 LEU HA H 4.04 0.004 . 251 44 LEU HB2 H 1.86 0.001 . 252 44 LEU HB3 H 1.34 0.004 . 253 44 LEU HG H 1.61 0.005 . 254 44 LEU HD1 H 0.98 0.005 . 255 44 LEU HD2 H 0.89 0.005 . 256 45 ASP N N 118.41 0.2 . 257 45 ASP H H 8.76 0.001 . 258 45 ASP HA H 4.26 0.03 . 259 45 ASP HB2 H 2.63 0.009 . 260 45 ASP HB3 H 2.50 0.03 . 261 46 ALA N N 121.69 0.2 . 262 46 ALA H H 7.37 0.004 . 263 46 ALA HA H 4.01 0.003 . 264 46 ALA HB H 1.47 0.03 . 265 47 MET N N 118.01 0.2 . 266 47 MET H H 7.84 0.002 . 267 47 MET HA H 4.08 0.002 . 268 47 MET HB2 H 2.29 0.002 . 269 47 MET HB3 H 1.99 0.002 . 270 47 MET HG2 H 2.68 0.006 . 271 47 MET HG3 H 2.43 0.005 . 272 47 MET HE H 1.77 0.001 . 273 48 ILE N N 119.70 0.2 . 274 48 ILE H H 8.43 0.003 . 275 48 ILE HA H 3.58 0.002 . 276 48 ILE HB H 1.88 0.003 . 277 48 ILE HG2 H 0.73 0.001 . 278 48 ILE HG12 H 1.75 0.001 . 279 48 ILE HG13 H 0.81 0.002 . 280 48 ILE HD1 H 0.64 0.003 . 281 49 ARG N N 118.92 0.2 . 282 49 ARG H H 7.70 0.001 . 283 49 ARG HA H 4.05 0.001 . 284 49 ARG HB2 H 1.92 0.001 . 285 49 ARG HB3 H 1.78 0.03 . 286 49 ARG HG2 H 1.87 0.001 . 287 49 ARG HG3 H 1.58 0.001 . 288 49 ARG HD2 H 3.21 0.001 . 289 49 ARG HD3 H 3.16 0.001 . 290 50 GLU N N 116.35 0.2 . 291 50 GLU H H 7.34 0.003 . 292 50 GLU HA H 4.26 0.006 . 293 50 GLU HB2 H 2.17 0.001 . 294 50 GLU HB3 H 1.88 0.001 . 295 50 GLU HG2 H 2.31 0.004 . 296 50 GLU HG3 H 2.24 0.03 . 297 51 ALA N N 122.62 0.2 . 298 51 ALA H H 7.48 0.002 . 299 51 ALA HA H 4.28 0.002 . 300 51 ALA HB H 1.43 0.004 . 301 52 ASP N N 120.70 0.2 . 302 52 ASP H H 8.39 0.003 . 303 52 ASP HA H 4.67 0.002 . 304 52 ASP HB2 H 2.77 0.006 . 305 52 ASP HB3 H 2.55 0.003 . 306 53 VAL N N 122.05 0.2 . 307 53 VAL H H 7.83 0.001 . 308 53 VAL HA H 4.57 0.001 . 309 53 VAL HB H 1.86 0.007 . 310 53 VAL HG2 H 0.81 0.002 . 311 54 ASP N N 124.37 0.2 . 312 54 ASP H H 8.54 0.001 . 313 54 ASP HA H 5.08 1.158 . 314 54 ASP HB2 H 2.99 0.008 . 315 54 ASP HB3 H 2.51 0.003 . 316 55 GLN N N 116.76 0.2 . 317 55 GLN H H 8.29 0.002 . 318 55 GLN HA H 4.03 0.001 . 319 55 GLN HB2 H 2.07 0.03 . 320 55 GLN HB3 H 2.05 0.001 . 321 55 GLN HG2 H 2.29 0.002 . 323 56 ASP H H 7.88 0.934 . 324 56 ASP HA H 4.74 0.005 . 325 56 ASP HB2 H 2.71 0.004 . 326 56 ASP HB3 H 2.50 0.03 . 327 57 GLY HA2 H 4.05 0.03 . 328 57 GLY HA3 H 3.49 0.004 . 329 58 ARG N N 120.31 0.2 . 330 58 ARG H H 8.21 0.239 . 331 58 ARG HA H 4.24 0.906 . 332 58 ARG HB2 H 1.98 0.004 . 333 58 ARG HB3 H 1.66 0.906 . 334 58 ARG HG2 H 1.46 0.004 . 335 58 ARG HG3 H 1.21 0.003 . 336 58 ARG HD2 H 3.07 0.071 . 337 58 ARG HD3 H 2.95 0.004 . 338 58 ARG HE H 7.45 0.001 . 339 59 VAL N N 118.98 0.2 . 340 59 VAL H H 8.99 0.001 . 341 59 VAL HA H 4.36 0.002 . 342 59 VAL HB H 1.60 0.008 . 343 59 VAL HG1 H 0.55 0.078 . 344 59 VAL HG2 H 0.48 0.004 . 345 60 ASN N N 123.51 0.2 . 346 60 ASN H H 8.71 0.002 . 347 60 ASN HA H 4.17 0.004 . 348 60 ASN HB2 H 3.00 0.003 . 349 60 ASN HB3 H 2.35 0.002 . 350 60 ASN HD21 H 7.54 0.001 . 351 60 ASN HD22 H 7.01 0.001 . 352 61 TYR N N 125.70 0.2 . 353 61 TYR H H 7.43 0.002 . 354 61 TYR HA H 4.09 0.005 . 355 61 TYR HB2 H 2.96 0.002 . 356 61 TYR HB3 H 2.08 0.001 . 357 61 TYR HD1 H 6.78 0.002 . 358 61 TYR HE1 H 6.73 0.001 . 359 62 GLU N N 127.25 0.2 . 360 62 GLU H H 7.96 0.002 . 361 62 GLU HA H 4.19 0.003 . 362 62 GLU HB2 H 1.95 0.03 . 363 62 GLU HB3 H 1.86 0.001 . 364 62 GLU HG2 H 2.09 0.003 . 365 63 GLU N N 119.30 0.2 . 366 63 GLU H H 7.37 0.002 . 367 63 GLU HA H 4.01 0.006 . 368 63 GLU HB2 H 1.96 0.001 . 369 63 GLU HB3 H 1.84 0.001 . 370 63 GLU HG2 H 2.22 0.003 . 371 63 GLU HG3 H 2.15 0.03 . 372 64 PHE N N 120.69 0.2 . 373 64 PHE H H 7.84 0.003 . 374 64 PHE HA H 4.08 0.03 . 375 64 PHE HB2 H 2.92 0.002 . 376 64 PHE HB3 H 2.78 0.001 . 377 64 PHE HD1 H 6.97 0.002 . 378 64 PHE HE1 H 7.05 0.003 . 379 64 PHE HZ H 6.95 0.001 . 380 65 ALA N N 119.42 0.2 . 381 65 ALA H H 8.71 0.003 . 382 65 ALA HA H 4.04 0.005 . 383 65 ALA HB H 1.66 0.003 . 384 66 ARG N N 115.46 0.2 . 385 66 ARG H H 7.37 0.003 . 386 66 ARG HA H 3.91 0.032 . 387 66 ARG HB2 H 1.84 0.005 . 388 66 ARG HB3 H 1.78 0.001 . 389 66 ARG HG2 H 1.53 0.002 . 390 66 ARG HD2 H 3.13 0.005 . 391 67 MET N N 118.15 0.2 . 392 67 MET H H 7.63 0.03 . 393 67 MET HA H 4.00 0.001 . 394 67 MET HB2 H 1.95 0.03 . 395 67 MET HG2 H 2.56 0.003 . 396 67 MET HG3 H 2.34 0.001 . 397 68 LEU N N 119.20 0.2 . 398 68 LEU H H 7.71 0.003 . 399 68 LEU HA H 3.93 0.006 . 400 68 LEU HB2 H 1.69 0.005 . 401 68 LEU HB3 H 1.36 0.001 . 402 68 LEU HG H 1.49 0.001 . 403 68 LEU HD1 H 0.89 0.002 . 404 68 LEU HD2 H 0.76 0.036 . 405 69 ALA N N 120.62 0.2 . 406 69 ALA H H 7.73 0.001 . 407 69 ALA HA H 4.24 0.002 . 408 69 ALA HB H 1.34 0.001 . 409 70 GLN N N 118.48 0.2 . 410 70 GLN H H 7.62 0.002 . 411 70 GLN HA H 4.18 0.006 . 412 70 GLN HB2 H 2.08 0.03 . 413 70 GLN HB3 H 1.99 0.010 . 414 70 GLN HG2 H 2.36 0.003 . 415 70 GLN HE21 H 7.56 0.002 . 416 70 GLN HE22 H 6.76 0.004 . 418 71 GLU H H 7.95 0.001 . 419 71 GLU HA H 4.07 0.03 . 420 71 GLU HB2 H 1.82 0.001 . 421 71 GLU HG2 H 2.15 0.003 . stop_ save_