data_5503 #Corrected using PDB structure: 2GGMB # #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 # 3 F HA 4.53 3.48 # #After reference correction, the following residues still #have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: #NUM AA CS Observed* Predicted # 35 T H 9.86 7.68 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.02 N/A N/A N/A N/A -0.08 # #bmr5503.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr5503.str file): #HA CA CB CO N HN #N/A N/A N/A N/A N/A N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 N/A N/A N/A N/A +/-0.08 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.789 N/A N/A N/A N/A 0.557 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.146 N/A N/A N/A N/A 0.341 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H resonance assignment of the C-terminal domain of Human Centrin2 (LC-HsCen2: M84-Y172) ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Matei E. . . 2 Miron S. . . 3 Blouquit Y. . . 4 Duchambon P. . . 5 Durussel P. . . 6 Cox J. A. . 7 Craescu C. T. . stop_ _BMRB_accession_number 5503 _BMRB_flat_file_name bmr5503.str _Entry_type new _Submission_date 2002-08-20 _Accession_date 2002-08-20 _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' 460 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; C-terminal Half of Human Centrin 2 Behaves like a Regulatory EF-hand Domain ; _Citation_status published _Citation_type journal _MEDLINE_UI_code 22466550 _PubMed_ID 12578356 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Matei E. . . 2 Miron S. . . 3 Blouquit Y. . . 4 Duchambon P. . . 5 Durussel P. . . 6 Cox J. A. . 7 Craescu C. T. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 42 _Journal_issue 6 _Page_first 1439 _Page_last 1450 _Year 2003 loop_ _Keyword 'NMR, nuclear magnetic resonance' 'protein' 'resonance assignment' 'human centrin' stop_ save_ ################################## # Molecular system description # ################################## save_system_human_centrin2 _Saveframe_category molecular_system _Mol_system_name 'Human centrin2' _Abbreviation_common HsCen2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Human centrin2' $HsCen2 stop_ _System_physical_state ? _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 1M39 . . SWISS-PROT P41208 . . stop_ save_ ######################## # Monomeric polymers # ######################## save_HsCen2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Human centrin2' _Name_variant "Caltractin, isoform 1" _Abbreviation_common HsCen2 _Mol_thiol_state 'not present' ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; MNFGDFLTVMTQKMSEKDTK EEILKAFKLFDDDETGKISF KNLKRVAKELGENLTDEELQ EMIDEADRDGDGEVSEQEFL RIMKKTSLY ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 84 MET 2 85 ASN 3 86 PHE 4 87 GLY 5 88 ASP 6 89 PHE 7 90 LEU 8 91 THR 9 92 VAL 10 93 MET 11 94 THR 12 95 GLN 13 96 LYS 14 97 MET 15 98 SER 16 99 GLU 17 100 LYS 18 101 ASP 19 102 THR 20 103 LYS 21 104 GLU 22 105 GLU 23 106 ILE 24 107 LEU 25 108 LYS 26 109 ALA 27 110 PHE 28 111 LYS 29 112 LEU 30 113 PHE 31 114 ASP 32 115 ASP 33 116 ASP 34 117 GLU 35 118 THR 36 119 GLY 37 120 LYS 38 121 ILE 39 122 SER 40 123 PHE 41 124 LYS 42 125 ASN 43 126 LEU 44 127 LYS 45 128 ARG 46 129 VAL 47 130 ALA 48 131 LYS 49 132 GLU 50 133 LEU 51 134 GLY 52 135 GLU 53 136 ASN 54 137 LEU 55 138 THR 56 139 ASP 57 140 GLU 58 141 GLU 59 142 LEU 60 143 GLN 61 144 GLU 62 145 MET 63 146 ILE 64 147 ASP 65 148 GLU 66 149 ALA 67 150 ASP 68 151 ARG 69 152 ASP 70 153 GLY 71 154 ASP 72 155 GLY 73 156 GLU 74 157 VAL 75 158 SER 76 159 GLU 77 160 GLN 78 161 GLU 79 162 PHE 80 163 LEU 81 164 ARG 82 165 ILE 83 166 MET 84 167 LYS 85 168 LYS 86 169 THR 87 170 SER 88 171 LEU 89 172 TYR stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-06-24 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 1M39 "A Chain A, Solution Structure Of TheC-Terminal Fragment (F86-I165) Of The Human Centrin 2In Calcium Saturated Form" 100.00 89 100 100 6e-44 DBJ BAB23161.1 "unnamed protein product [Mus musculus]" 51.74 172 98 99 6e-43 DBJ BAB27017.1 "unnamed protein product [Mus musculus]" 51.74 172 98 99 6e-43 EMBL CAA51467.1 "caltractin [Homo sapiens]" 51.74 172 100 100 6e-44 EMBL CAB88169.1 "Caltractin [Mus musculus]" 51.74 172 98 99 6e-43 GenBank AAH05334.1 "Caltractin [Homo sapiens]" 51.74 172 100 100 6e-44 GenBank AAH13873.1 "Caltractin [Homo sapiens]" 51.74 172 100 100 6e-44 GenBank AAP35920.1 "centrin, EF-hand protein, 2 [Homosapiens]" 51.74 172 100 100 6e-44 GenBank AAD46391.1 "centrin [Mus musculus]" 51.74 172 98 99 6e-43 GenBank AAP36750.1 "Homo sapiens centrin, EF-hand protein, 2[synthetic construct]" 51.45 173 100 100 6e-44 PIR A49652 "caltractin - human" 51.74 172 100 100 6e-44 REF NP_004335.1 "caltractin; caltractin (20kDcalcium-binding protein) [Homo sapiens]" 51.74 172 100 100 6e-44 REF NP_062278.2 "centrin 2; caltractin, 20 kDa calciumbinding protein [Mus musculus]" 51.74 172 98 99 6e-43 REF XP_215222.2 "centrin 2 [Rattus norvegicus]" 35.60 250 98 99 6e-43 SWISS-PROT P41208 "CET2_HUMAN Centrin 2 (Caltractin isoform 1)" 51.74 172 100 100 6e-44 SWISS-PROT Q9R1K9 "CET2_MOUSE Centrin 2 (Caltractin isoform 1)" 51.74 172 98 99 6e-43 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HsCen2 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 $HsCen2 'recombinant technology' "E. coli" Escherichia coli BL21(DE3) pET24a(+) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HsCen2 1.5 mM . Tris_d11 20 mM "[U-2H]" NaCl 100 mM . H2O 95 % . D2O 5 % . stop_ save_ save_sample_two _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HsCen2 1.4 mM . Tris_d11 20 mM "[U-2H]" NaCl 100 mM . H2O 95 % . D2O 5 % . stop_ save_ ############################ # Computer software used # ############################ save_DGII _Saveframe_category software _Name DGII _Version I2000 loop_ _Task "structure solution" stop_ _Details Accelrys save_ save_DISCOVER _Saveframe_category software _Name DISCOVER _Version I2000 loop_ _Task refinement stop_ _Details Accelrys save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UNITY _Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 2D NOESY 2D TOCSY DQF-COSY ; 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 . n/a temperature 308 . 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 H2O H 1 protons ppm 4.69 internal direct . . . 1.0 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Human centrin2' loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 MET HA H 4.21 0.01 1 2 2 ASN H H 8.92 0.01 1 3 2 ASN HA H 5.04 0.01 1 4 2 ASN HB2 H 3.34 0.01 2 5 2 ASN HB3 H 3.03 0.01 2 6 2 ASN HD21 H 7.69 0.01 2 7 2 ASN HD22 H 6.82 0.01 2 8 3 PHE H H 9.89 0.01 1 9 3 PHE HA H 4.55 0.01 1 10 3 PHE HB2 H 3.17 0.01 2 11 3 PHE HB3 H 3.06 0.01 2 12 3 PHE HD1 H 7.34 0.01 1 13 3 PHE HD2 H 7.34 0.01 1 14 3 PHE HE1 H 6.97 0.01 1 15 3 PHE HE2 H 6.97 0.01 1 16 3 PHE HZ H 6.79 0.01 1 17 4 GLY H H 9.06 0.01 1 18 4 GLY HA2 H 3.94 0.01 2 19 4 GLY HA3 H 3.66 0.01 2 20 5 ASP H H 8.08 0.01 1 21 5 ASP HA H 4.51 0.01 1 22 5 ASP HB2 H 2.92 0.01 2 23 5 ASP HB3 H 2.77 0.01 2 24 6 PHE H H 8.10 0.01 1 25 6 PHE HA H 4.27 0.01 1 26 6 PHE HB2 H 3.42 0.01 2 27 6 PHE HB3 H 3.29 0.01 2 28 6 PHE HD1 H 7.21 0.01 1 29 6 PHE HD2 H 7.21 0.01 1 30 6 PHE HE1 H 7.13 0.01 1 31 6 PHE HE2 H 7.13 0.01 1 32 6 PHE HZ H 6.96 0.01 1 33 7 LEU H H 8.57 0.01 1 34 7 LEU HA H 4.07 0.01 1 35 7 LEU HB2 H 1.90 0.01 2 36 7 LEU HB3 H 1.65 0.01 2 37 7 LEU HG H 1.82 0.01 1 38 7 LEU HD1 H 0.93 0.01 2 39 7 LEU HD2 H 0.68 0.01 2 40 8 THR H H 8.03 0.01 1 41 8 THR HA H 3.97 0.01 1 42 8 THR HB H 4.42 0.01 1 43 8 THR HG2 H 1.24 0.01 1 44 9 VAL H H 7.58 0.01 1 45 9 VAL HA H 3.79 0.01 1 46 9 VAL HB H 2.13 0.01 1 47 9 VAL HG1 H 1.03 0.01 2 48 9 VAL HG2 H 0.92 0.01 2 49 10 MET H H 8.04 0.01 1 50 10 MET HA H 4.25 0.01 1 51 10 MET HB2 H 2.11 0.01 1 52 10 MET HB3 H 2.11 0.01 1 53 10 MET HG2 H 2.36 0.01 2 54 10 MET HG3 H 2.28 0.01 2 55 11 THR H H 8.23 0.01 1 56 11 THR HA H 4.14 0.01 1 57 11 THR HB H 4.32 0.01 1 58 11 THR HG2 H 1.29 0.01 1 59 12 GLN H H 7.87 0.01 1 60 12 GLN HA H 4.45 0.01 1 61 12 GLN HB2 H 2.20 0.01 2 62 12 GLN HB3 H 2.04 0.01 2 63 12 GLN HG2 H 2.50 0.01 2 64 12 GLN HG3 H 2.42 0.01 2 65 12 GLN HE21 H 7.42 0.01 2 66 12 GLN HE22 H 6.76 0.01 2 67 13 LYS H H 7.66 0.01 1 68 13 LYS HA H 4.24 0.01 1 69 13 LYS HB2 H 1.76 0.01 1 70 13 LYS HB3 H 1.76 0.01 1 71 20 LYS H H 7.91 0.01 1 72 20 LYS HA H 4.04 0.01 1 73 20 LYS HB2 H 1.85 0.01 1 74 20 LYS HB3 H 1.85 0.01 1 75 21 GLU H H 8.36 0.01 1 76 21 GLU HA H 4.16 0.01 1 77 21 GLU HB2 H 2.06 0.01 1 78 21 GLU HB3 H 2.06 0.01 1 79 21 GLU HG2 H 2.32 0.01 1 80 21 GLU HG3 H 2.32 0.01 1 81 22 GLU H H 7.99 0.01 1 82 22 GLU HA H 4.24 0.01 1 83 22 GLU HB2 H 2.13 0.01 1 84 22 GLU HB3 H 2.13 0.01 1 85 22 GLU HG2 H 2.33 0.01 1 86 22 GLU HG3 H 2.33 0.01 1 87 23 ILE H H 8.22 0.001 1 88 23 ILE HA H 3.98 0.01 1 89 23 ILE HB H 2.00 0.01 1 90 23 ILE HG12 H 1.25 0.01 1 91 23 ILE HG13 H 1.25 0.01 1 92 23 ILE HG2 H 1.00 0.01 1 93 23 ILE HD1 H 0.83 0.01 1 94 24 LEU H H 8.22 0.001 1 95 24 LEU HA H 4.27 0.01 1 96 24 LEU HB2 H 1.85 0.01 2 97 24 LEU HB3 H 1.65 0.01 2 98 24 LEU HG H 1.78 0.01 1 99 24 LEU HD1 H 0.90 0.01 2 100 24 LEU HD2 H 0.81 0.01 2 101 25 LYS H H 7.88 0.01 1 102 25 LYS HA H 4.29 0.01 1 103 25 LYS HB2 H 1.93 0.01 2 104 25 LYS HB3 H 1.84 0.01 2 105 25 LYS HG2 H 1.47 0.01 1 106 25 LYS HG3 H 1.47 0.01 1 107 26 ALA H H 7.96 0.01 1 108 26 ALA HA H 4.12 0.01 1 109 26 ALA HB H 1.73 0.01 1 110 27 PHE H H 7.94 0.01 1 111 27 PHE HA H 3.28 0.01 1 112 27 PHE HB2 H 3.17 0.01 2 113 27 PHE HB3 H 2.60 0.01 2 114 27 PHE HD1 H 6.48 0.01 1 115 27 PHE HD2 H 6.48 0.01 1 116 27 PHE HE1 H 6.99 0.01 1 117 27 PHE HE2 H 6.99 0.01 1 118 27 PHE HZ H 7.11 0.01 1 119 28 LYS H H 7.68 0.01 1 120 28 LYS HA H 3.94 0.01 1 121 28 LYS HB2 H 1.94 0.01 2 122 28 LYS HB3 H 1.77 0.01 2 123 28 LYS HG2 H 1.66 0.01 1 124 28 LYS HG3 H 1.66 0.01 1 125 29 LEU H H 7.47 0.01 1 126 29 LEU HA H 3.97 0.01 1 127 29 LEU HB2 H 1.82 0.01 2 128 29 LEU HB3 H 1.30 0.01 2 129 29 LEU HG H 1.69 0.01 1 130 29 LEU HD1 H 0.85 0.01 2 131 29 LEU HD2 H 0.77 0.01 2 132 30 PHE H H 7.43 0.01 1 133 30 PHE HA H 4.07 0.01 1 134 30 PHE HB2 H 2.84 0.01 2 135 30 PHE HB3 H 2.60 0.01 2 136 30 PHE HD1 H 7.19 0.01 1 137 30 PHE HD2 H 7.19 0.01 1 138 30 PHE HE1 H 7.27 0.01 1 139 30 PHE HE2 H 7.27 0.01 1 140 31 ASP H H 7.31 0.01 1 141 31 ASP HA H 4.56 0.01 1 142 31 ASP HB2 H 2.43 0.01 2 143 31 ASP HB3 H 1.60 0.01 2 144 32 ASP H H 8.68 0.01 1 145 32 ASP HA H 4.30 0.01 1 146 32 ASP HB2 H 2.68 0.01 2 147 32 ASP HB3 H 2.57 0.01 2 148 33 ASP H H 9.15 0.01 1 149 33 ASP HA H 4.52 0.01 1 150 33 ASP HB2 H 2.97 0.01 2 151 33 ASP HB3 H 2.66 0.01 2 152 34 GLU H H 7.86 0.01 1 153 34 GLU HA H 3.96 0.01 1 154 34 GLU HB2 H 2.18 0.01 2 155 34 GLU HB3 H 2.05 0.01 2 156 34 GLU HG2 H 2.45 0.01 1 157 34 GLU HG3 H 2.45 0.01 1 158 35 THR H H 9.94 0.01 1 159 35 THR HA H 4.48 0.01 1 160 35 THR HB H 4.48 0.01 1 161 35 THR HG2 H 1.08 0.01 1 162 36 GLY H H 10.95 0.01 1 163 36 GLY HA2 H 4.29 0.01 2 164 36 GLY HA3 H 3.65 0.01 2 165 37 LYS H H 7.70 0.01 1 166 37 LYS HA H 4.98 0.01 1 167 37 LYS HB2 H 1.54 0.01 1 168 37 LYS HB3 H 1.54 0.01 1 169 37 LYS HG2 H 1.22 0.01 1 170 37 LYS HG3 H 1.22 0.01 1 171 37 LYS HD2 H 1.43 0.01 1 172 37 LYS HD3 H 1.43 0.01 1 173 37 LYS HE2 H 2.95 0.01 1 174 37 LYS HE3 H 2.95 0.01 1 175 38 ILE H H 9.34 0.01 1 176 38 ILE HA H 4.38 0.01 1 177 38 ILE HB H 1.72 0.01 1 178 38 ILE HG12 H 1.20 0.01 2 179 38 ILE HG13 H 0.14 0.01 2 180 38 ILE HG2 H 0.77 0.01 1 181 38 ILE HD1 H 0.06 0.01 1 182 39 SER H H 8.64 0.01 1 183 39 SER HA H 4.83 0.01 1 184 39 SER HB2 H 4.40 0.01 2 185 39 SER HB3 H 3.93 0.01 2 186 40 PHE H H 9.56 0.01 1 187 40 PHE HA H 3.90 0.01 1 188 40 PHE HB2 H 3.25 0.01 2 189 40 PHE HB3 H 3.15 0.01 2 190 40 PHE HD1 H 7.02 0.01 1 191 40 PHE HD2 H 7.02 0.01 1 192 40 PHE HE1 H 7.44 0.01 1 193 40 PHE HE2 H 7.44 0.01 1 194 40 PHE HZ H 7.25 0.01 1 195 41 LYS H H 8.32 0.01 1 196 41 LYS HA H 3.85 0.01 1 197 41 LYS HB2 H 1.97 0.01 2 198 41 LYS HB3 H 1.89 0.01 2 199 41 LYS HG2 H 1.48 0.01 1 200 41 LYS HG3 H 1.48 0.01 1 201 41 LYS HD2 H 1.75 0.01 2 202 41 LYS HD3 H 1.61 0.01 2 203 41 LYS HE2 H 3.00 0.01 1 204 41 LYS HE3 H 3.00 0.01 1 205 42 ASN H H 7.75 0.01 1 206 42 ASN HA H 4.69 0.01 1 207 42 ASN HB2 H 3.48 0.01 2 208 42 ASN HB3 H 3.22 0.01 2 209 42 ASN HD21 H 7.87 0.01 2 210 42 ASN HD22 H 7.47 0.01 2 211 43 LEU H H 8.03 0.01 1 212 43 LEU HA H 4.05 0.01 1 213 43 LEU HB2 H 1.59 0.01 2 214 43 LEU HB3 H 1.39 0.01 2 215 43 LEU HG H 1.46 0.01 1 216 43 LEU HD1 H 0.66 0.01 1 217 43 LEU HD2 H 0.66 0.01 1 218 44 LYS H H 8.59 0.01 1 219 44 LYS HA H 3.66 0.01 1 220 44 LYS HB2 H 1.63 0.01 1 221 44 LYS HB3 H 1.63 0.01 1 222 44 LYS HG2 H 1.25 0.01 2 223 44 LYS HG3 H 1.13 0.01 2 224 44 LYS HD2 H 1.63 0.01 2 225 44 LYS HD3 H 1.59 0.01 2 226 44 LYS HE2 H 2.98 0.01 1 227 44 LYS HE3 H 2.98 0.01 1 228 45 ARG H H 7.56 0.01 1 229 45 ARG HA H 4.03 0.01 1 230 45 ARG HB2 H 2.23 0.01 1 231 45 ARG HB3 H 2.23 0.01 1 232 45 ARG HG2 H 1.75 0.01 1 233 45 ARG HG3 H 1.75 0.01 1 234 46 VAL H H 7.83 0.01 1 235 46 VAL HA H 3.51 0.01 1 236 46 VAL HB H 2.10 0.01 1 237 46 VAL HG1 H 0.85 0.01 2 238 46 VAL HG2 H 0.70 0.01 2 239 47 ALA H H 8.71 0.01 1 240 47 ALA HA H 4.00 0.01 1 241 47 ALA HB H 1.57 0.01 1 242 48 LYS H H 7.86 0.01 1 243 48 LYS HA H 4.24 0.01 1 244 49 GLU H H 8.30 0.01 1 245 49 GLU HA H 4.03 0.01 1 246 49 GLU HB2 H 2.24 0.01 2 247 49 GLU HB3 H 2.09 0.01 2 248 49 GLU HG2 H 2.49 0.01 1 249 49 GLU HG3 H 2.49 0.01 1 250 50 LEU H H 8.14 0.01 1 251 50 LEU HA H 4.26 0.01 1 252 50 LEU HB2 H 1.79 0.01 2 253 50 LEU HB3 H 1.65 0.01 2 254 50 LEU HG H 1.89 0.01 1 255 50 LEU HD1 H 0.76 0.01 2 256 50 LEU HD2 H 0.63 0.01 2 257 51 GLY H H 7.87 0.01 1 258 51 GLY HA2 H 4.07 0.01 2 259 51 GLY HA3 H 3.82 0.01 2 260 52 GLU H H 7.94 0.01 1 261 52 GLU HA H 4.38 0.01 1 262 52 GLU HB2 H 1.83 0.01 1 263 52 GLU HB3 H 1.83 0.01 1 264 52 GLU HG2 H 2.12 0.01 1 265 52 GLU HG3 H 2.12 0.01 1 266 53 ASN H H 8.94 0.01 1 267 53 ASN HA H 4.81 0.01 1 268 53 ASN HB2 H 2.86 0.01 2 269 53 ASN HB3 H 2.68 0.01 2 270 53 ASN HD21 H 7.56 0.01 2 271 53 ASN HD22 H 6.80 0.01 2 272 54 LEU H H 8.08 0.01 1 273 54 LEU HA H 4.73 0.01 1 274 54 LEU HB2 H 1.43 0.01 1 275 54 LEU HB3 H 1.43 0.01 1 276 54 LEU HG H 1.53 0.01 1 277 54 LEU HD1 H 0.87 0.01 2 278 54 LEU HD2 H 0.81 0.01 2 279 55 THR H H 9.34 0.01 1 280 55 THR HA H 4.42 0.01 1 281 55 THR HB H 4.82 0.01 1 282 55 THR HG2 H 1.40 0.01 1 283 56 ASP H H 9.07 0.01 1 284 56 ASP HA H 4.55 0.01 1 285 56 ASP HB2 H 2.82 0.01 2 286 56 ASP HB3 H 2.73 0.01 2 287 57 GLU H H 8.75 0.01 1 288 57 GLU HA H 4.03 0.01 1 289 57 GLU HB2 H 2.09 0.01 2 290 57 GLU HB3 H 1.97 0.01 2 291 57 GLU HG2 H 2.44 0.01 2 292 57 GLU HG3 H 2.29 0.01 2 293 58 GLU H H 7.82 0.01 1 294 58 GLU HA H 4.03 0.01 1 295 58 GLU HB2 H 2.07 0.01 1 296 58 GLU HB3 H 2.07 0.01 1 297 58 GLU HG2 H 2.39 0.01 2 298 58 GLU HG3 H 2.27 0.01 2 299 59 LEU H H 8.09 0.01 1 300 59 LEU HA H 3.99 0.01 1 301 59 LEU HB2 H 2.19 0.01 2 302 59 LEU HB3 H 1.01 0.01 2 303 59 LEU HG H 1.72 0.01 1 304 59 LEU HD1 H 0.61 0.01 2 305 59 LEU HD2 H 0.51 0.01 2 306 60 GLN H H 8.49 0.01 1 307 60 GLN HA H 3.94 0.01 1 308 60 GLN HB2 H 2.16 0.01 1 309 60 GLN HB3 H 2.16 0.01 1 310 60 GLN HG2 H 2.42 0.01 2 311 60 GLN HG3 H 2.31 0.01 2 312 60 GLN HE21 H 7.63 0.01 2 313 60 GLN HE22 H 6.63 0.01 2 314 61 GLU H H 8.01 0.01 1 315 61 GLU HA H 4.10 0.01 1 316 61 GLU HB2 H 2.19 0.01 2 317 61 GLU HB3 H 2.12 0.01 2 318 61 GLU HG2 H 2.51 0.01 2 319 61 GLU HG3 H 2.35 0.01 2 320 62 MET H H 7.38 0.01 1 321 62 MET HA H 4.22 0.01 1 322 62 MET HB2 H 2.18 0.01 2 323 62 MET HB3 H 2.05 0.01 2 324 62 MET HG2 H 2.69 0.01 1 325 62 MET HG3 H 2.69 0.01 1 326 63 ILE H H 7.23 0.01 1 327 63 ILE HA H 3.40 0.01 1 328 63 ILE HB H 2.16 0.01 1 329 63 ILE HG12 H 1.55 0.01 2 330 63 ILE HG13 H 1.16 0.01 2 331 63 ILE HG2 H 0.79 0.01 1 332 63 ILE HD1 H 0.78 0.01 1 333 64 ASP H H 8.64 0.01 1 334 64 ASP HA H 4.33 0.01 1 335 64 ASP HB2 H 2.75 0.01 2 336 64 ASP HB3 H 2.69 0.01 2 337 65 GLU H H 7.86 0.01 1 338 65 GLU HA H 4.06 0.01 1 339 65 GLU HB2 H 2.17 0.01 1 340 65 GLU HB3 H 2.17 0.01 1 341 65 GLU HG2 H 2.66 0.01 2 342 65 GLU HG3 H 2.49 0.01 2 343 66 ALA H H 7.32 0.01 1 344 66 ALA HA H 4.42 0.01 1 345 66 ALA HB H 1.40 0.01 1 346 67 ASP H H 8.28 0.01 1 347 67 ASP HA H 4.53 0.01 1 348 67 ASP HB2 H 2.86 0.01 2 349 67 ASP HB3 H 2.48 0.01 2 350 68 ARG H H 8.45 0.01 1 351 68 ARG HA H 4.44 0.01 1 352 68 ARG HB2 H 2.07 0.01 2 353 68 ARG HB3 H 1.90 0.01 2 354 68 ARG HG2 H 1.77 0.01 1 355 68 ARG HG3 H 1.77 0.01 1 356 68 ARG HD2 H 3.25 0.01 1 357 68 ARG HD3 H 3.25 0.01 1 358 69 ASP H H 8.28 0.01 1 359 69 ASP HA H 4.69 0.01 1 360 69 ASP HB2 H 3.12 0.01 2 361 69 ASP HB3 H 2.61 0.01 2 362 70 GLY H H 7.71 0.01 1 363 70 GLY HA2 H 3.99 0.01 2 364 70 GLY HA3 H 3.87 0.01 2 365 71 ASP H H 8.28 0.01 1 366 71 ASP HA H 4.57 0.01 1 367 71 ASP HB2 H 3.11 0.01 2 368 71 ASP HB3 H 2.58 0.01 2 369 72 GLY H H 9.90 0.01 1 370 72 GLY HA2 H 4.12 0.01 2 371 72 GLY HA3 H 3.56 0.01 2 372 73 GLU H H 7.87 0.01 1 373 73 GLU HA H 4.87 0.01 1 374 73 GLU HB2 H 1.87 0.01 2 375 73 GLU HB3 H 1.52 0.01 2 376 73 GLU HG2 H 2.08 0.01 1 377 73 GLU HG3 H 2.08 0.01 1 378 74 VAL H H 9.37 0.01 1 379 74 VAL HA H 5.02 0.01 1 380 74 VAL HB H 2.29 0.01 1 381 74 VAL HG1 H 1.11 0.01 2 382 74 VAL HG2 H 0.94 0.01 2 383 75 SER H H 9.90 0.01 1 384 75 SER HA H 4.87 0.01 1 385 75 SER HB2 H 4.52 0.01 2 386 75 SER HB3 H 4.32 0.01 2 387 76 GLU H H 8.64 0.01 1 388 76 GLU HA H 3.15 0.01 1 389 76 GLU HB2 H 1.63 0.01 2 390 76 GLU HB3 H 1.48 0.01 2 391 76 GLU HG2 H 1.36 0.01 1 392 76 GLU HG3 H 1.36 0.01 1 393 77 GLN H H 8.33 0.01 1 394 77 GLN HA H 3.99 0.01 1 395 77 GLN HB2 H 2.06 0.01 1 396 77 GLN HB3 H 2.06 0.01 1 397 77 GLN HG2 H 2.46 0.01 1 398 77 GLN HG3 H 2.46 0.01 1 399 77 GLN HE21 H 7.55 0.01 2 400 77 GLN HE22 H 6.85 0.01 2 401 78 GLU H H 7.81 0.01 1 402 78 GLU HA H 4.03 0.01 1 403 78 GLU HB2 H 2.60 0.01 2 404 78 GLU HB3 H 2.07 0.01 2 405 78 GLU HG2 H 2.44 0.01 2 406 78 GLU HG3 H 2.26 0.01 2 407 79 PHE H H 8.94 0.01 1 408 79 PHE HA H 3.94 0.01 1 409 79 PHE HB2 H 3.37 0.01 2 410 79 PHE HB3 H 3.13 0.01 2 411 79 PHE HD1 H 6.84 0.01 1 412 79 PHE HD2 H 6.84 0.01 1 413 79 PHE HE1 H 7.15 0.01 1 414 79 PHE HE2 H 7.15 0.01 1 415 79 PHE HZ H 7.21 0.01 1 416 80 LEU H H 8.51 0.01 1 417 80 LEU HA H 3.78 0.01 1 418 80 LEU HB2 H 1.85 0.01 2 419 80 LEU HB3 H 1.54 0.01 2 420 80 LEU HG H 1.85 0.01 1 421 80 LEU HD1 H 0.90 0.01 1 422 80 LEU HD2 H 0.90 0.01 1 423 81 ARG H H 7.57 0.01 1 424 81 ARG HA H 4.42 0.01 1 425 81 ARG HB2 H 1.92 0.01 1 426 81 ARG HB3 H 1.92 0.01 1 427 81 ARG HG2 H 1.78 0.01 2 428 81 ARG HG3 H 1.60 0.01 2 429 82 ILE H H 7.40 0.01 1 430 82 ILE HA H 4.09 0.01 1 431 82 ILE HB H 1.90 0.01 1 432 82 ILE HG12 H 1.50 0.01 2 433 82 ILE HG13 H 1.43 0.01 2 434 82 ILE HG2 H 0.81 0.01 1 435 82 ILE HD1 H 0.81 0.01 1 436 83 MET H H 7.64 0.01 1 437 83 MET HA H 4.25 0.01 1 438 83 MET HB2 H 2.11 0.01 1 439 83 MET HB3 H 2.11 0.01 1 440 83 MET HG2 H 1.89 0.01 2 441 83 MET HG3 H 1.04 0.01 2 442 86 THR H H 7.92 0.01 1 443 86 THR HA H 4.39 0.01 1 444 86 THR HB H 4.27 0.01 1 445 86 THR HG2 H 1.22 0.01 1 446 88 LEU H H 7.83 0.01 1 447 88 LEU HA H 4.19 0.01 1 448 88 LEU HB2 H 1.61 0.01 1 449 88 LEU HB3 H 1.61 0.01 1 450 88 LEU HG H 1.61 0.01 1 451 88 LEU HD1 H 0.91 0.01 2 452 88 LEU HD2 H 0.87 0.01 2 453 89 TYR H H 7.43 0.01 1 454 89 TYR HA H 4.36 0.01 1 455 89 TYR HB2 H 3.04 0.01 2 456 89 TYR HB3 H 2.83 0.01 2 457 89 TYR HD1 H 7.06 0.01 1 458 89 TYR HD2 H 7.06 0.01 1 459 89 TYR HE1 H 6.78 0.01 1 460 89 TYR HE2 H 6.78 0.01 1 stop_ save_