data_1634 #Corrected using PDB structure: 1MXEA # #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 # 69 L HA 3.15 3.88 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.07 0.24 N/A -0.08 -0.69 -0.06 # #bmr1634.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr1634.str file): #HA CA CB CO N HN #N/A +0.24 N/A -0.08 -0.69 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.02 +/-0.13 N/A +/-0.10 +/-0.26 +/-0.05 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.894 0.980 N/A 0.880 0.865 0.803 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.129 0.750 N/A 0.575 1.562 0.276 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Triple-Resonance Multidimensional NMR Study of Calmodulin Complexed with the Binding Domain of Skeletal Muscle Myosin Light-Chain Kinase: Indication of a Conformational Change in the Central Helix ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ikura Mitsuhiko . . 2 Kay Lewis E. . 3 Krinks Marie . . 4 Bax Ad . . stop_ _BMRB_accession_number 1634 _BMRB_flat_file_name bmr1634.str _Entry_type revision _Submission_date 1995-07-31 _Accession_date 1996-03-25 _Entry_origination BMRB _NMR_STAR_version 2.1 _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' 303 '13C chemical shifts' 296 '15N chemical shifts' 147 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Ikura, Mitsuhiko, Kay, Lewis E., Krinks, Marie, Bax, Ad, "Triple-Resonance Multidimensional NMR Study of Calmodulin Complexed with the Binding Domain of Skeletal Muscle Myosin Light-Chain Kinase: Indication of a Conformational Change in the Central Helix," Biochemistry 30, 5498-5504 (1991). ; _Citation_title ; Triple-Resonance Multidimensional NMR Study of Calmodulin Complexed with the Binding Domain of Skeletal Muscle Myosin Light-Chain Kinase: Indication of a Conformational Change in the Central Helix ; _Citation_status published _Citation_type journal _MEDLINE_UI_code ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ikura Mitsuhiko . . 2 Kay Lewis E. . 3 Krinks Marie . . 4 Bax Ad . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 30 _Page_first 5498 _Page_last 5504 _Year 1991 save_ ################################## # Molecular system description # ################################## save_system_calmodulin _Saveframe_category molecular_system _Mol_system_name calmodulin _Abbreviation_common ? loop_ _Mol_system_component_name _Mol_label calmodulin $calmodulin stop_ _System_physical_state ? _System_oligomer_state ? _System_paramagnetic ? loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 4CLN Calmodulin . PDB 2BBM "A Chain A, Calmodulin (Calcium-Bound) Complexed With Rabbit Skeletal Myosin Light Chain Kinase (Calmodulin-Binding Domain) (Nmr, Minimized Average Structure)" . PDB 2BBN "A Chain A, Calmodulin (Calcium-Bound) Complexed With Rabbit Skeletal Myosin Light Chain Kinase (Calmodulin-Binding Domain) (Nmr, 21 Structures)" . stop_ save_ ######################## # Monomeric polymers # ######################## save_calmodulin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common calmodulin _Abbreviation_common ? ############################## # Polymer residue sequence # ############################## _Residue_count 148 _Mol_residue_sequence ; ADQLTEEQIAEFKEAFSLFD KDGDGTITTKELGTVMRSLG QNPTEAELQDMINEVDADGN GTIDFPEFLTMMARKMKDTD SEEEIREAFRVFDKDGNGFI SAAELRHVMTNLGEKLTDEE VDEMIREANIDGDGQVNYEE FVTMMTSK ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ASP 3 GLN 4 LEU 5 THR 6 GLU 7 GLU 8 GLN 9 ILE 10 ALA 11 GLU 12 PHE 13 LYS 14 GLU 15 ALA 16 PHE 17 SER 18 LEU 19 PHE 20 ASP 21 LYS 22 ASP 23 GLY 24 ASP 25 GLY 26 THR 27 ILE 28 THR 29 THR 30 LYS 31 GLU 32 LEU 33 GLY 34 THR 35 VAL 36 MET 37 ARG 38 SER 39 LEU 40 GLY 41 GLN 42 ASN 43 PRO 44 THR 45 GLU 46 ALA 47 GLU 48 LEU 49 GLN 50 ASP 51 MET 52 ILE 53 ASN 54 GLU 55 VAL 56 ASP 57 ALA 58 ASP 59 GLY 60 ASN 61 GLY 62 THR 63 ILE 64 ASP 65 PHE 66 PRO 67 GLU 68 PHE 69 LEU 70 THR 71 MET 72 MET 73 ALA 74 ARG 75 LYS 76 MET 77 LYS 78 ASP 79 THR 80 ASP 81 SER 82 GLU 83 GLU 84 GLU 85 ILE 86 ARG 87 GLU 88 ALA 89 PHE 90 ARG 91 VAL 92 PHE 93 ASP 94 LYS 95 ASP 96 GLY 97 ASN 98 GLY 99 PHE 100 ILE 101 SER 102 ALA 103 ALA 104 GLU 105 LEU 106 ARG 107 HIS 108 VAL 109 MET 110 THR 111 ASN 112 LEU 113 GLY 114 GLU 115 LYS 116 LEU 117 THR 118 ASP 119 GLU 120 GLU 121 VAL 122 ASP 123 GLU 124 MET 125 ILE 126 ARG 127 GLU 128 ALA 129 ASN 130 ILE 131 ASP 132 GLY 133 ASP 134 GLY 135 GLN 136 VAL 137 ASN 138 TYR 139 GLU 140 GLU 141 PHE 142 VAL 143 THR 144 MET 145 MET 146 THR 147 SER 148 LYS stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-07-16 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 1AHR "Calmodulin Mutant With A Two Residue DeletionIn The Central Helix" 101.37 146 98 99 4e-76 PDB 1MXE "A Chain A, Structure Of The Complex OfCalmodulin With The Target Sequence Of Camki" 100.00 148 99 100 7e-79 PDB 2BBM "A Chain A, Calmodulin (Calcium-Bound) ComplexedWith Rabbit Skeletal Myosin Light Chain Kinase(Calmodulin-Binding Domain) (Nmr, Minimized AverageStructure)" 100.00 148 99 100 7e-79 PDB 2BBN "A Chain A, Calmodulin (Calcium-Bound) ComplexedWith Rabbit Skeletal Myosin Light Chain Kinase(Calmodulin-Binding Domain) (Nmr, 21 Structures)" 100.00 148 99 100 7e-79 PDB 4CLN Calmodulin 100.00 148 99 100 7e-79 PDB 1DMO "Calmodulin, Nmr, 30 Structures" 100.00 148 98 99 5e-78 PDB 3CLN Calmodulin 100.00 148 98 99 5e-78 PDB 1OOJ "A Chain A, Structural Genomics OfCaenorhabditis Elegans : Calmodulin" 99.33 149 99 100 2e-78 DBJ BAA19786.1 "calmodulin [Branchiostoma lanceolatum]" 99.33 149 99 100 7e-79 DBJ BAA19787.1 "calmodulin [Branchiostoma floridae]" 99.33 149 99 100 7e-79 DBJ BAA19788.1 "calmodulin [Halocynthia roretzi]" 99.33 149 99 100 7e-79 DBJ BAA33967.1 "calmodulin A [Halocynthia roretzi]" 99.33 149 99 100 7e-79 DBJ BAB89360.1 "calmodulin [Strongylocentrotusintermedius]" 99.33 149 99 100 7e-79 EMBL CAA68327.1 "unnamed protein product [Drosophilamelanogaster]" 100.00 148 99 100 7e-79 EMBL CAA40207.1 "Calmodulin [Aplysia californica]" 99.33 149 99 100 7e-79 EMBL CAA70990.1 "calmodulin protein [Branchiostomafloridae]" 99.33 149 99 100 7e-79 EMBL CAA71006.1 "calmodulin [Branchiostoma lanceolatum]" 99.33 149 99 100 7e-79 EMBL CAA10601.1 "calmodulin [Caenorhabditis elegans]" 99.33 149 99 100 2e-78 GenBank AAF58542.1 "CG8472-PA [Drosophila melanogaster]" 99.33 149 99 100 7e-79 GenBank AAF58543.1 "CG8472-PB [Drosophila melanogaster]" 99.33 149 99 100 7e-79 GenBank AAK61380.1 "calmodulin [Aplysia californica]" 99.33 149 99 100 7e-79 GenBank AAM50750.1 "LD01127p [Drosophila melanogaster]" 99.33 149 99 100 7e-79 GenBank AAO25039.1 "LD02334p [Drosophila melanogaster]" 99.33 149 99 100 7e-79 PIR MCLQ "calmodulin - migratory locust" 100.00 148 99 100 7e-79 PIR MCSFCU "calmodulin - sea cucumber (Stichopusjaponicus)" 100.00 148 99 100 2e-78 PIR MCFF "calmodulin [validated] - fruit fly (Drosophilamelanogaster)" 99.33 149 99 100 7e-79 PIR MCGAC "calmodulin - California sea hare" 99.33 149 99 100 7e-79 PIR T31737 "hypothetical protein T21H3.3 -Caenorhabditis elegans" 99.33 149 99 100 2e-78 PRF 0711223A calmodulin 100.00 148 98 100 10e-78 REF NP_523710.1 "CG8472-PA [Drosophila melanogaster]" 99.33 149 99 100 7e-79 REF NP_725120.1 "CG8472-PB [Drosophila melanogaster]" 99.33 149 99 100 7e-79 REF NP_503386.1 "calmodulin (16.8 kD) (cmd-1)[Caenorhabditis elegans]" 99.33 149 99 100 2e-78 REF XP_309749.1 "ENSANGP00000012700 [Anopheles gambiae]" 84.09 176 99 100 7e-79 SWISS-PROT P62145 "CALM_APLCA Calmodulin (CaM)" 99.33 149 99 100 7e-79 SWISS-PROT P62147 "CAL1_BRAFL Calmodulin 1 (CaM 1)" 99.33 149 99 100 7e-79 SWISS-PROT P62148 "CAL1_BRALA Calmodulin 1 (CaM 1)" 99.33 149 99 100 7e-79 SWISS-PROT P62152 "CALM_DROME Calmodulin (CaM)" 99.33 149 99 100 7e-79 SWISS-PROT P62153 "CALA_HALRO Calmodulin A (CaM A)" 99.33 149 99 100 7e-79 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Genus _Species ? ? ? ? ? stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method $calmodulin 'not available' 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 ? ? ? ? stop_ save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 . na temperature 309 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Saveframe_category chemical_shift_reference loop_ _Mol_common_name _Atom_type _Chem_shift_value TSP H 0 TSP C 0 'liquid ammonia' N 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_assignment_data_set_one _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name 'calmodulin' 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 ALA CA C 51.84 . 1 2 1 ALA HA H 4.11 . 1 3 1 ALA C C 173.62 . 1 4 2 ASP CA C 54.74 . 1 5 2 ASP HA H 4.68 . 1 6 2 ASP C C 175.52 . 1 7 2 ASP N N 119.81 . 1 8 3 GLN H H 8.37 . 1 9 3 GLN CA C 55.64 . 1 10 3 GLN HA H 4.41 . 1 11 3 GLN C C 175.62 . 1 12 3 GLN N N 119.31 . 1 13 4 LEU H H 8.23 . 1 14 4 LEU CA C 54.54 . 1 15 4 LEU HA H 4.72 . 1 16 4 LEU C C 177.72 . 1 17 4 LEU N N 122.81 . 1 18 5 THR H H 8.75 . 1 19 5 THR CA C 60.54 . 1 20 5 THR HA H 4.53 . 1 21 5 THR C C 175.22 . 1 22 5 THR N N 112.41 . 1 23 6 GLU H H 8.99 . 1 24 6 GLU CA C 60.04 . 1 25 6 GLU HA H 4.03 . 1 26 6 GLU C C 179.52 . 1 27 6 GLU N N 119.61 . 1 28 7 GLU H H 8.23 . 1 29 7 GLU CA C 59.84 . 1 30 7 GLU HA H 4.15 . 1 31 7 GLU C C 178.42 . 1 32 7 GLU N N 119.01 . 1 33 8 GLN H H 7.74 . 1 34 8 GLN CA C 58.74 . 1 35 8 GLN HA H 4.09 . 1 36 8 GLN C C 179.52 . 1 37 8 GLN N N 118.01 . 1 38 9 ILE H H 8.52 . 1 39 9 ILE CA C 66.24 . 1 40 9 ILE HA H 3.92 . 1 41 9 ILE C C 177.62 . 1 42 9 ILE N N 119.11 . 1 43 10 ALA H H 8.05 . 1 44 10 ALA CA C 55.44 . 1 45 10 ALA HA H 4.16 . 1 46 10 ALA C C 180.72 . 1 47 10 ALA N N 121.01 . 1 48 11 GLU H H 7.90 . 1 49 11 GLU CA C 59.84 . 1 50 11 GLU HA H 4.01 . 1 51 11 GLU C C 179.32 . 1 52 11 GLU N N 117.61 . 1 53 12 PHE H H 8.30 . 1 54 12 PHE CA C 62.74 . 1 55 12 PHE HA H 4.66 . 1 56 12 PHE C C 178.82 . 1 57 12 PHE N N 116.31 . 1 58 13 LYS H H 9.20 . 1 59 13 LYS CA C 59.74 . 1 60 13 LYS HA H 3.83 . 1 61 13 LYS C C 179.52 . 1 62 13 LYS N N 121.91 . 1 63 14 GLU H H 8.52 . 1 64 14 GLU CA C 59.54 . 1 65 14 GLU HA H 4.12 . 1 66 14 GLU C C 180.02 . 1 67 14 GLU N N 119.11 . 1 68 15 ALA H H 8.20 . 1 69 15 ALA CA C 55.54 . 1 70 15 ALA HA H 4.20 . 1 71 15 ALA C C 179.22 . 1 72 15 ALA N N 122.31 . 1 73 16 PHE H H 8.88 . 1 74 16 PHE CA C 61.84 . 1 75 16 PHE HA H 3.45 . 1 76 16 PHE C C 178.02 . 1 77 16 PHE N N 118.21 . 1 78 17 SER H H 8.04 . 1 79 17 SER CA C 61.64 . 1 80 17 SER HA H 4.20 . 1 81 17 SER C C 174.32 . 1 82 17 SER N N 113.51 . 1 83 18 LEU H H 7.48 . 1 84 18 LEU CA C 56.84 . 1 85 18 LEU HA H 4.12 . 1 86 18 LEU C C 177.52 . 1 87 18 LEU N N 119.11 . 1 88 19 PHE H H 7.29 . 1 89 19 PHE CA C 59.04 . 1 90 19 PHE HA H 4.20 . 1 91 19 PHE C C 176.02 . 1 92 19 PHE N N 114.01 . 1 93 20 ASP H H 7.66 . 1 94 20 ASP CA C 51.94 . 1 95 20 ASP HA H 4.55 . 1 96 20 ASP C C 176.72 . 1 97 20 ASP N N 115.91 . 1 98 21 LYS H H 7.57 . 1 99 21 LYS CA C 57.94 . 1 100 21 LYS HA H 4.01 . 1 101 21 LYS C C 178.32 . 1 102 21 LYS N N 122.31 . 1 103 22 ASP H H 8.12 . 1 104 22 ASP CA C 52.74 . 1 105 22 ASP HA H 4.62 . 1 106 22 ASP C C 177.72 . 1 107 22 ASP N N 113.31 . 1 108 23 GLY H H 7.71 . 1 109 23 GLY CA C 47.14 . 1 110 23 GLY HA2 H 3.81 . 2 111 23 GLY C C 175.32 . 1 112 23 GLY HA3 H 3.94 . 2 113 23 GLY N N 108.71 . 1 114 24 ASP H H 8.52 . 1 115 24 ASP CA C 53.54 . 1 116 24 ASP HA H 4.55 . 1 117 24 ASP C C 177.32 . 1 118 24 ASP N N 120.51 . 1 119 25 GLY H H 10.63 . 1 120 25 GLY CA C 45.14 . 1 121 25 GLY HA2 H 3.76 . 2 122 25 GLY C C 173.72 . 1 123 25 GLY HA3 H 4.43 . 2 124 25 GLY N N 112.21 . 1 125 26 THR H H 8.21 . 1 126 26 THR CA C 59.34 . 1 127 26 THR HA H 5.47 . 1 128 26 THR C C 173.22 . 1 129 26 THR N N 111.01 . 1 130 27 ILE H H 10.00 . 1 131 27 ILE CA C 60.94 . 1 132 27 ILE HA H 4.79 . 1 133 27 ILE C C 176.22 . 1 134 27 ILE N N 125.91 . 1 135 28 THR H H 8.46 . 1 136 28 THR CA C 59.24 . 1 137 28 THR HA H 4.89 . 1 138 28 THR C C 176.62 . 1 139 28 THR N N 115.61 . 1 140 29 THR H H 9.11 . 1 141 29 THR CA C 66.24 . 1 142 29 THR HA H 3.73 . 1 143 29 THR C C 177.02 . 1 144 29 THR N N 111.81 . 1 145 30 LYS H H 7.57 . 1 146 30 LYS CA C 59.04 . 1 147 30 LYS HA H 4.13 . 1 148 30 LYS C C 179.82 . 1 149 30 LYS N N 119.91 . 1 150 31 GLU H H 7.67 . 1 151 31 GLU CA C 59.34 . 1 152 31 GLU HA H 4.00 . 1 153 31 GLU C C 178.72 . 1 154 31 GLU N N 121.21 . 1 155 32 LEU H H 8.72 . 1 156 32 LEU CA C 58.04 . 1 157 32 LEU HA H 4.08 . 1 158 32 LEU C C 178.92 . 1 159 32 LEU N N 119.71 . 1 160 33 GLY H H 8.73 . 1 161 33 GLY CA C 48.44 . 1 162 33 GLY HA2 H 3.50 . 2 163 33 GLY C C 174.92 . 1 164 33 GLY HA3 H 3.94 . 2 165 33 GLY N N 105.01 . 1 166 34 THR H H 7.90 . 1 167 34 THR CA C 66.94 . 1 168 34 THR HA H 3.97 . 1 169 34 THR C C 177.02 . 1 170 34 THR N N 117.21 . 1 171 35 VAL H H 7.62 . 1 172 35 VAL CA C 66.74 . 1 173 35 VAL HA H 3.59 . 1 174 35 VAL C C 177.92 . 1 175 35 VAL N N 121.81 . 1 176 36 MET H H 8.52 . 1 177 36 MET CA C 58.44 . 1 178 36 MET HA H 4.10 . 1 179 36 MET C C 179.12 . 1 180 36 MET N N 115.91 . 1 181 37 ARG H H 8.60 . 1 182 37 ARG CA C 58.84 . 1 183 37 ARG HA H 4.83 . 1 184 37 ARG C C 181.42 . 1 185 37 ARG N N 117.71 . 1 186 38 SER H H 8.05 . 1 187 38 SER CA C 61.84 . 1 188 38 SER HA H 4.32 . 1 189 38 SER C C 174.92 . 1 190 38 SER N N 118.71 . 1 191 39 LEU H H 7.37 . 1 192 39 LEU CA C 54.14 . 1 193 39 LEU HA H 4.39 . 1 194 39 LEU C C 177.52 . 1 195 39 LEU N N 118.11 . 1 196 40 GLY H H 7.85 . 1 197 40 GLY CA C 45.54 . 1 198 40 GLY HA2 H 3.84 . 2 199 40 GLY C C 174.52 . 1 200 40 GLY HA3 H 4.32 . 2 201 40 GLY N N 106.41 . 1 202 41 GLN H H 7.99 . 1 203 41 GLN CA C 54.14 . 1 204 41 GLN HA H 4.50 . 1 205 41 GLN C C 174.22 . 1 206 41 GLN N N 117.81 . 1 207 42 ASN H H 8.69 . 1 208 42 ASN CA C 51.44 . 1 209 42 ASN HA H 5.21 . 1 210 42 ASN C C 171.92 . 1 211 42 ASN N N 115.51 . 1 212 43 PRO CA C 62.34 . 1 213 43 PRO HA H 4.85 . 1 214 43 PRO C C 177.62 . 1 215 43 PRO N N 135.71 . 1 216 44 THR H H 8.86 . 1 217 44 THR CA C 60.44 . 1 218 44 THR HA H 4.47 . 1 219 44 THR C C 175.22 . 1 220 44 THR N N 112.41 . 1 221 45 GLU H H 8.79 . 1 222 45 GLU CA C 59.94 . 1 223 45 GLU HA H 4.01 . 1 224 45 GLU C C 178.82 . 1 225 45 GLU N N 119.61 . 1 226 46 ALA H H 8.23 . 1 227 46 ALA CA C 54.94 . 1 228 46 ALA HA H 4.13 . 1 229 46 ALA C C 180.22 . 1 230 46 ALA N N 120.21 . 1 231 47 GLU H H 7.68 . 1 232 47 GLU CA C 59.04 . 1 233 47 GLU HA H 4.10 . 1 234 47 GLU C C 179.72 . 1 235 47 GLU N N 117.91 . 1 236 48 LEU H H 8.22 . 1 237 48 LEU CA C 57.74 . 1 238 48 LEU HA H 4.24 . 1 239 48 LEU C C 178.62 . 1 240 48 LEU N N 119.01 . 1 241 49 GLN H H 8.06 . 1 242 49 GLN CA C 58.44 . 1 243 49 GLN HA H 3.85 . 1 244 49 GLN C C 178.22 . 1 245 49 GLN N N 117.11 . 1 246 50 ASP H H 7.97 . 1 247 50 ASP CA C 57.54 . 1 248 50 ASP HA H 4.49 . 1 249 50 ASP C C 178.82 . 1 250 50 ASP N N 119.61 . 1 251 51 MET H H 8.09 . 1 252 51 MET CA C 59.94 . 1 253 51 MET HA H 4.05 . 1 254 51 MET C C 177.32 . 1 255 51 MET N N 118.61 . 1 256 52 ILE H H 7.55 . 1 257 52 ILE CA C 63.64 . 1 258 52 ILE HA H 3.62 . 1 259 52 ILE C C 178.12 . 1 260 52 ILE N N 115.41 . 1 261 53 ASN H H 8.72 . 1 262 53 ASN CA C 55.94 . 1 263 53 ASN HA H 4.43 . 1 264 53 ASN C C 177.52 . 1 265 53 ASN N N 116.31 . 1 266 54 GLU H H 7.58 . 1 267 54 GLU CA C 58.14 . 1 268 54 GLU HA H 4.15 . 1 269 54 GLU C C 177.12 . 1 270 54 GLU N N 115.41 . 1 271 55 VAL H H 7.15 . 1 272 55 VAL CA C 61.34 . 1 273 55 VAL HA H 4.22 . 1 274 55 VAL C C 175.52 . 1 275 55 VAL N N 111.61 . 1 276 56 ASP H H 7.86 . 1 277 56 ASP CA C 53.54 . 1 278 56 ASP HA H 4.53 . 1 279 56 ASP C C 176.02 . 1 280 56 ASP N N 120.81 . 1 281 57 ALA H H 8.09 . 1 282 57 ALA CA C 54.24 . 1 283 57 ALA HA H 4.26 . 1 284 57 ALA C C 178.82 . 1 285 57 ALA N N 130.41 . 1 286 58 ASP H H 8.26 . 1 287 58 ASP CA C 52.64 . 1 288 58 ASP HA H 4.67 . 1 289 58 ASP C C 177.92 . 1 290 58 ASP N N 113.31 . 1 291 59 GLY H H 7.61 . 1 292 59 GLY CA C 47.24 . 1 293 59 GLY HA2 H 3.83 . 2 294 59 GLY C C 175.22 . 1 295 59 GLY HA3 H 3.98 . 2 296 59 GLY N N 107.91 . 1 297 60 ASN H H 8.21 . 1 298 60 ASN CA C 52.54 . 1 299 60 ASN HA H 4.65 . 1 300 60 ASN C C 176.82 . 1 301 60 ASN N N 118.21 . 1 302 61 GLY H H 10.60 . 1 303 61 GLY CA C 45.34 . 1 304 61 GLY HA2 H 3.54 . 2 305 61 GLY C C 173.22 . 1 306 61 GLY HA3 H 4.31 . 2 307 61 GLY N N 112.61 . 1 308 62 THR H H 7.65 . 1 309 62 THR CA C 59.24 . 1 310 62 THR HA H 4.80 . 1 311 62 THR C C 173.32 . 1 312 62 THR N N 107.41 . 1 313 63 ILE H H 8.76 . 1 314 63 ILE CA C 58.94 . 1 315 63 ILE HA H 5.28 . 1 316 63 ILE C C 175.62 . 1 317 63 ILE N N 123.01 . 1 318 64 ASP H H 9.12 . 1 319 64 ASP CA C 52.04 . 1 320 64 ASP HA H 5.51 . 1 321 64 ASP C C 176.02 . 1 322 64 ASP N N 128.21 . 1 323 65 PHE H H 8.93 . 1 324 65 PHE CA C 62.94 . 1 325 65 PHE HA H 3.88 . 1 326 65 PHE C C 173.72 . 1 327 65 PHE N N 117.61 . 1 328 66 PRO CA C 66.84 . 1 329 66 PRO HA H 3.85 . 1 330 66 PRO C C 179.72 . 1 331 66 PRO N N 136.91 . 1 332 67 GLU H H 8.32 . 1 333 67 GLU CA C 58.94 . 1 334 67 GLU HA H 3.95 . 1 335 67 GLU C C 179.02 . 1 336 67 GLU N N 117.41 . 1 337 68 PHE H H 8.59 . 1 338 68 PHE CA C 61.24 . 1 339 68 PHE HA H 3.93 . 1 340 68 PHE C C 176.12 . 1 341 68 PHE N N 123.41 . 1 342 69 LEU H H 8.75 . 1 343 69 LEU CA C 57.54 . 1 344 69 LEU HA H 3.22 . 1 345 69 LEU C C 178.92 . 1 346 69 LEU N N 119.11 . 1 347 70 THR H H 7.93 . 1 348 70 THR CA C 66.54 . 1 349 70 THR HA H 3.66 . 1 350 70 THR C C 176.32 . 1 351 70 THR N N 114.31 . 1 352 71 MET H H 7.43 . 1 353 71 MET CA C 58.94 . 1 354 71 MET HA H 3.79 . 1 355 71 MET C C 177.92 . 1 356 71 MET N N 119.71 . 1 357 72 MET H H 7.51 . 1 358 72 MET CA C 54.24 . 1 359 72 MET HA H 4.36 . 1 360 72 MET C C 177.02 . 1 361 72 MET N N 114.01 . 1 362 73 ALA H H 7.93 . 1 363 73 ALA CA C 52.14 . 1 364 73 ALA HA H 4.30 . 1 365 73 ALA C C 178.02 . 1 366 73 ALA N N 120.71 . 1 367 74 ARG H H 7.06 . 1 368 74 ARG CA C 56.54 . 1 369 74 ARG HA H 4.15 . 1 370 74 ARG C C 176.12 . 1 371 74 ARG N N 117.91 . 1 372 75 LYS H H 8.50 . 1 373 75 LYS CA C 56.04 . 1 374 75 LYS HA H 4.36 . 1 375 75 LYS C C 176.62 . 1 376 75 LYS N N 123.41 . 1 377 76 MET H H 8.64 . 1 378 76 MET CA C 54.84 . 1 379 76 MET HA H 4.54 . 1 380 76 MET C C 176.12 . 1 381 76 MET N N 123.11 . 1 382 77 LYS H H 8.64 . 1 383 77 LYS CA C 57.54 . 1 384 77 LYS HA H 4.23 . 1 385 77 LYS C C 177.02 . 1 386 77 LYS N N 121.31 . 1 387 78 ASP H H 8.59 . 1 388 78 ASP CA C 55.74 . 1 389 78 ASP HA H 4.54 . 1 390 78 ASP C C 176.32 . 1 391 78 ASP N N 119.51 . 1 392 79 THR H H 7.77 . 1 393 79 THR CA C 62.74 . 1 394 79 THR HA H 4.41 . 1 395 79 THR C C 174.32 . 1 396 79 THR N N 112.01 . 1 397 80 ASP H H 8.21 . 1 398 80 ASP CA C 54.44 . 1 399 80 ASP HA H 4.76 . 1 400 80 ASP C C 177.32 . 1 401 80 ASP N N 123.21 . 1 402 81 SER H H 8.55 . 1 403 81 SER CA C 61.44 . 1 404 81 SER HA H 4.35 . 1 405 81 SER C C 176.22 . 1 406 81 SER N N 116.61 . 1 407 82 GLU H H 8.37 . 1 408 82 GLU CA C 59.44 . 1 409 82 GLU HA H 4.14 . 1 410 82 GLU C C 178.52 . 1 411 82 GLU N N 120.91 . 1 412 83 GLU H H 8.10 . 1 413 83 GLU CA C 59.24 . 1 414 83 GLU HA H 4.23 . 1 415 83 GLU C C 178.12 . 1 416 83 GLU N N 117.31 . 1 417 84 GLU H H 7.99 . 1 418 84 GLU CA C 59.14 . 1 419 84 GLU HA H 4.12 . 1 420 84 GLU C C 179.82 . 1 421 84 GLU N N 119.11 . 1 422 85 ILE H H 8.16 . 1 423 85 ILE CA C 66.34 . 1 424 85 ILE HA H 4.22 . 1 425 85 ILE C C 178.22 . 1 426 85 ILE N N 121.01 . 1 427 86 ARG H H 8.44 . 1 428 86 ARG CA C 60.24 . 1 429 86 ARG HA H 4.19 . 1 430 86 ARG C C 179.12 . 1 431 86 ARG N N 121.91 . 1 432 87 GLU H H 8.64 . 1 433 87 GLU CA C 59.14 . 1 434 87 GLU HA H 4.10 . 1 435 87 GLU C C 179.62 . 1 436 87 GLU N N 117.51 . 1 437 88 ALA H H 8.07 . 1 438 88 ALA CA C 55.54 . 1 439 88 ALA HA H 4.23 . 1 440 88 ALA C C 179.12 . 1 441 88 ALA N N 120.51 . 1 442 89 PHE H H 8.95 . 1 443 89 PHE CA C 62.44 . 1 444 89 PHE HA H 3.38 . 1 445 89 PHE C C 176.72 . 1 446 89 PHE N N 119.51 . 1 447 90 ARG H H 7.99 . 1 448 90 ARG CA C 58.64 . 1 449 90 ARG HA H 3.97 . 1 450 90 ARG C C 177.02 . 1 451 90 ARG N N 114.51 . 1 452 91 VAL H H 7.32 . 1 453 91 VAL CA C 65.54 . 1 454 91 VAL HA H 3.63 . 1 455 91 VAL C C 176.92 . 1 456 91 VAL N N 117.01 . 1 457 92 PHE H H 7.12 . 1 458 92 PHE CA C 60.84 . 1 459 92 PHE HA H 4.20 . 1 460 92 PHE C C 176.42 . 1 461 92 PHE N N 114.21 . 1 462 93 ASP H H 8.01 . 1 463 93 ASP CA C 51.74 . 1 464 93 ASP HA H 4.61 . 1 465 93 ASP C C 177.02 . 1 466 93 ASP N N 115.21 . 1 467 94 LYS H H 7.48 . 1 468 94 LYS CA C 59.14 . 1 469 94 LYS HA H 3.94 . 1 470 94 LYS C C 178.32 . 1 471 94 LYS N N 124.41 . 1 472 95 ASP H H 8.38 . 1 473 95 ASP CA C 53.04 . 1 474 95 ASP HA H 4.58 . 1 475 95 ASP C C 177.72 . 1 476 95 ASP N N 113.41 . 1 477 96 GLY H H 7.88 . 1 478 96 GLY CA C 47.14 . 1 479 96 GLY HA2 H 3.91 . 1 480 96 GLY C C 175.12 . 1 481 96 GLY HA3 H 3.91 . 1 482 96 GLY N N 108.71 . 1 483 97 ASN H H 8.43 . 1 484 97 ASN CA C 52.54 . 1 485 97 ASN HA H 4.67 . 1 486 97 ASN C C 175.92 . 1 487 97 ASN N N 119.11 . 1 488 98 GLY H H 10.71 . 1 489 98 GLY CA C 44.74 . 1 490 98 GLY HA2 H 3.46 . 2 491 98 GLY C C 172.62 . 1 492 98 GLY HA3 H 4.09 . 2 493 98 GLY N N 111.91 . 1 494 99 PHE H H 7.74 . 1 495 99 PHE CA C 55.74 . 1 496 99 PHE HA H 5.17 . 1 497 99 PHE C C 174.82 . 1 498 99 PHE N N 115.51 . 1 499 100 ILE H H 10.28 . 1 500 100 ILE CA C 61.24 . 1 501 100 ILE HA H 4.75 . 1 502 100 ILE C C 175.62 . 1 503 100 ILE N N 126.61 . 1 504 101 SER H H 9.02 . 1 505 101 SER CA C 55.64 . 1 506 101 SER HA H 5.00 . 1 507 101 SER C C 175.42 . 1 508 101 SER N N 123.21 . 1 509 102 ALA H H 9.32 . 1 510 102 ALA CA C 55.84 . 1 511 102 ALA HA H 3.95 . 1 512 102 ALA C C 179.12 . 1 513 102 ALA N N 122.41 . 1 514 103 ALA H H 8.28 . 1 515 103 ALA CA C 55.04 . 1 516 103 ALA HA H 4.08 . 1 517 103 ALA C C 181.42 . 1 518 103 ALA N N 117.51 . 1 519 104 GLU H H 7.92 . 1 520 104 GLU CA C 59.24 . 1 521 104 GLU HA H 4.05 . 1 522 104 GLU C C 179.52 . 1 523 104 GLU N N 119.61 . 1 524 105 LEU H H 8.56 . 1 525 105 LEU CA C 58.14 . 1 526 105 LEU HA H 4.20 . 1 527 105 LEU C C 178.12 . 1 528 105 LEU N N 120.41 . 1 529 106 ARG H H 8.71 . 1 530 106 ARG CA C 59.94 . 1 531 106 ARG HA H 3.76 . 1 532 106 ARG C C 178.62 . 1 533 106 ARG N N 116.51 . 1 534 107 HIS H H 8.12 . 1 535 107 HIS CA C 60.14 . 1 536 107 HIS HA H 4.28 . 1 537 107 HIS C C 177.12 . 1 538 107 HIS N N 119.71 . 1 539 108 VAL H H 7.98 . 1 540 108 VAL CA C 66.64 . 1 541 108 VAL HA H 3.57 . 1 542 108 VAL C C 177.92 . 1 543 108 VAL N N 117.71 . 1 544 109 MET H H 8.17 . 1 545 109 MET CA C 59.44 . 1 546 109 MET HA H 4.04 . 1 547 109 MET C C 179.12 . 1 548 109 MET N N 115.21 . 1 549 110 THR H H 8.44 . 1 550 110 THR CA C 66.34 . 1 551 110 THR HA H 4.12 . 1 552 110 THR C C 178.42 . 1 553 110 THR N N 114.01 . 1 554 111 ASN H H 7.96 . 1 555 111 ASN CA C 55.84 . 1 556 111 ASN HA H 4.39 . 1 557 111 ASN C C 176.82 . 1 558 111 ASN N N 122.81 . 1 559 112 LEU H H 7.78 . 1 560 112 LEU CA C 55.94 . 1 561 112 LEU HA H 4.10 . 1 562 112 LEU C C 176.62 . 1 563 112 LEU N N 117.91 . 1 564 113 GLY H H 7.52 . 1 565 113 GLY CA C 44.84 . 1 566 113 GLY HA2 H 3.65 . 2 567 113 GLY C C 175.02 . 1 568 113 GLY HA3 H 4.33 . 2 569 113 GLY N N 103.01 . 1 570 114 GLU H H 8.08 . 1 571 114 GLU CA C 55.84 . 1 572 114 GLU HA H 4.41 . 1 573 114 GLU C C 175.32 . 1 574 114 GLU N N 120.81 . 1 575 115 LYS H H 8.47 . 1 576 115 LYS CA C 55.34 . 1 577 115 LYS HA H 4.43 . 1 578 115 LYS C C 175.32 . 1 579 115 LYS N N 124.01 . 1 580 116 LEU H H 8.12 . 1 581 116 LEU CA C 54.04 . 1 582 116 LEU HA H 4.86 . 1 583 116 LEU C C 177.12 . 1 584 116 LEU N N 124.51 . 1 585 117 THR H H 8.71 . 1 586 117 THR CA C 60.34 . 1 587 117 THR HA H 4.53 . 1 588 117 THR C C 175.42 . 1 589 117 THR N N 112.11 . 1 590 118 ASP H H 8.87 . 1 591 118 ASP CA C 58.04 . 1 592 118 ASP HA H 4.27 . 1 593 118 ASP C C 178.62 . 1 594 118 ASP N N 120.41 . 1 595 119 GLU H H 8.74 . 1 596 119 GLU CA C 59.84 . 1 597 119 GLU HA H 4.13 . 1 598 119 GLU C C 179.02 . 1 599 119 GLU N N 118.61 . 1 600 120 GLU H H 7.67 . 1 601 120 GLU CA C 59.04 . 1 602 120 GLU HA H 4.01 . 1 603 120 GLU C C 179.62 . 1 604 120 GLU N N 119.51 . 1 605 121 VAL H H 7.86 . 1 606 121 VAL CA C 66.84 . 1 607 121 VAL HA H 3.47 . 1 608 121 VAL C C 177.42 . 1 609 121 VAL N N 120.21 . 1 610 122 ASP H H 8.02 . 1 611 122 ASP CA C 57.64 . 1 612 122 ASP HA H 4.38 . 1 613 122 ASP C C 179.02 . 1 614 122 ASP N N 119.11 . 1 615 123 GLU H H 8.07 . 1 616 123 GLU CA C 59.24 . 1 617 123 GLU HA H 4.01 . 1 618 123 GLU C C 178.72 . 1 619 123 GLU N N 118.51 . 1 620 124 MET H H 7.71 . 1 621 124 MET CA C 59.84 . 1 622 124 MET HA H 4.32 . 1 623 124 MET C C 180.12 . 1 624 124 MET N N 118.71 . 1 625 125 ILE H H 8.18 . 1 626 125 ILE CA C 63.34 . 1 627 125 ILE HA H 3.89 . 1 628 125 ILE C C 177.52 . 1 629 125 ILE N N 120.01 . 1 630 126 ARG H H 8.42 . 1 631 126 ARG CA C 59.74 . 1 632 126 ARG HA H 4.11 . 1 633 126 ARG C C 179.02 . 1 634 126 ARG N N 117.21 . 1 635 127 GLU H H 8.04 . 1 636 127 GLU CA C 58.74 . 1 637 127 GLU HA H 4.04 . 1 638 127 GLU C C 177.02 . 1 639 127 GLU N N 116.11 . 1 640 128 ALA H H 7.20 . 1 641 128 ALA CA C 51.34 . 1 642 128 ALA HA H 4.38 . 1 643 128 ALA C C 177.42 . 1 644 128 ALA N N 116.71 . 1 645 129 ASN H H 7.98 . 1 646 129 ASN CA C 54.44 . 1 647 129 ASN HA H 4.53 . 1 648 129 ASN C C 175.62 . 1 649 129 ASN N N 117.51 . 1 650 130 ILE H H 8.27 . 1 651 130 ILE CA C 63.64 . 1 652 130 ILE HA H 3.91 . 1 653 130 ILE C C 177.82 . 1 654 130 ILE N N 127.41 . 1 655 131 ASP H H 8.41 . 1 656 131 ASP CA C 53.84 . 1 657 131 ASP HA H 4.53 . 1 658 131 ASP C C 178.32 . 1 659 131 ASP N N 116.01 . 1 660 132 GLY H H 7.65 . 1 661 132 GLY CA C 47.24 . 1 662 132 GLY HA2 H 3.84 . 2 663 132 GLY C C 175.32 . 1 664 132 GLY HA3 H 4.01 . 2 665 132 GLY N N 107.91 . 1 666 133 ASP H H 8.40 . 1 667 133 ASP CA C 53.54 . 1 668 133 ASP HA H 4.49 . 1 669 133 ASP C C 177.72 . 1 670 133 ASP N N 120.21 . 1 671 134 GLY H H 10.29 . 1 672 134 GLY CA C 45.64 . 1 673 134 GLY HA2 H 3.46 . 2 674 134 GLY C C 172.72 . 1 675 134 GLY HA3 H 4.09 . 2 676 134 GLY N N 111.91 . 1 677 135 GLN H H 8.00 . 1 678 135 GLN CA C 53.24 . 1 679 135 GLN HA H 4.97 . 1 680 135 GLN C C 175.02 . 1 681 135 GLN N N 114.31 . 1 682 136 VAL H H 9.16 . 1 683 136 VAL CA C 61.64 . 1 684 136 VAL HA H 5.24 . 1 685 136 VAL C C 175.92 . 1 686 136 VAL N N 124.71 . 1 687 137 ASN H H 9.66 . 1 688 137 ASN CA C 50.84 . 1 689 137 ASN HA H 5.38 . 1 690 137 ASN C C 174.72 . 1 691 137 ASN N N 128.71 . 1 692 138 TYR H H 8.29 . 1 693 138 TYR CA C 62.24 . 1 694 138 TYR HA H 3.29 . 1 695 138 TYR C C 176.22 . 1 696 138 TYR N N 117.71 . 1 697 139 GLU H H 8.07 . 1 698 139 GLU CA C 60.04 . 1 699 139 GLU HA H 3.64 . 1 700 139 GLU C C 180.42 . 1 701 139 GLU N N 118.21 . 1 702 140 GLU H H 8.88 . 1 703 140 GLU CA C 58.74 . 1 704 140 GLU HA H 3.83 . 1 705 140 GLU C C 179.12 . 1 706 140 GLU N N 120.21 . 1 707 141 PHE H H 8.46 . 1 708 141 PHE CA C 61.64 . 1 709 141 PHE HA H 3.53 . 1 710 141 PHE C C 176.32 . 1 711 141 PHE N N 123.11 . 1 712 142 VAL H H 8.78 . 1 713 142 VAL CA C 66.94 . 1 714 142 VAL HA H 3.03 . 1 715 142 VAL C C 179.32 . 1 716 142 VAL N N 118.71 . 1 717 143 THR H H 8.03 . 1 718 143 THR CA C 66.94 . 1 719 143 THR HA H 3.65 . 1 720 143 THR C C 175.82 . 1 721 143 THR N N 117.61 . 1 722 144 MET H H 7.38 . 1 723 144 MET CA C 57.14 . 1 724 144 MET HA H 4.15 . 1 725 144 MET C C 177.42 . 1 726 144 MET N N 118.61 . 1 727 145 MET H H 7.50 . 1 728 145 MET CA C 55.34 . 1 729 145 MET HA H 3.91 . 1 730 145 MET C C 177.32 . 1 731 145 MET N N 112.11 . 1 732 146 THR H H 7.55 . 1 733 146 THR CA C 61.54 . 1 734 146 THR HA H 4.39 . 1 735 146 THR C C 174.62 . 1 736 146 THR N N 107.21 . 1 737 147 SER H H 7.56 . 1 738 147 SER CA C 58.64 . 1 739 147 SER HA H 4.47 . 1 740 147 SER C C 173.62 . 1 741 147 SER N N 117.71 . 1 742 148 LYS H H 8.09 . 1 743 148 LYS CA C 57.84 . 1 744 148 LYS HA H 4.15 . 1 745 148 LYS C C 181.42 . 1 746 148 LYS N N 127.81 . 1 stop_ save_