Content for NMR-STAR saveframe, "chemical_shift_1"
save_chemical_shift_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chemical_shift_1
_Assigned_chem_shift_list.Entry_ID 11172
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $condition_233K
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details 'In the ring structure, the side chain of essential Asp61 takes on the COOH state.'
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 'Intra-residue 2D 13C-13C DARR' 1 $sample_1 isotropic 11172 1
2 'Inter-residue 2D CACA' 1 $sample_1 isotropic 11172 1
3 'Intra-residue 2D NCACB' 1 $sample_1 isotropic 11172 1
4 'Inter-residue 2D N(CO)CACB' 1 $sample_1 isotropic 11172 1
5 'Inter-residue 3D N(CO)CA' 1 $sample_1 isotropic 11172 1
6 'Intra-residue 3D NCACO' 1 $sample_1 isotropic 11172 1
7 '2H-selective 1H-depolarization 13C-NMR(CODSHD)' 1 $sample_1 isotropic 11172 1
8 '13C rotational resonance' 2 $sample_2 isotropic 11172 1
stop_
loop_
_Chem_shift_software.Software_ID
_Chem_shift_software.Software_label
_Chem_shift_software.Method_ID
_Chem_shift_software.Method_label
_Chem_shift_software.Entry_ID
_Chem_shift_software.Assigned_chem_shift_list_ID
2 $SPARKY . . 11172 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 21 21 ALA C C 13 179 1 . 1 . . . . 21 A CO . 11172 1
2 . 1 1 21 21 ALA CA C 13 55.4 1 . 1 . . . . 21 A CA . 11172 1
3 . 1 1 21 21 ALA CB C 13 18.3 2 . 1 . . . . 21 A CB . 11172 1
4 . 1 1 21 21 ALA N N 15 120 3 . 1 . . . . 21 A NH . 11172 1
5 . 1 1 22 22 ILE C C 13 178 1 . 1 . . . . 22 I CO . 11172 1
6 . 1 1 22 22 ILE CA C 13 66.2 0.9 . 1 . . . . 22 I CA . 11172 1
7 . 1 1 22 22 ILE CB C 13 38.0 1 . 1 . . . . 22 I CB . 11172 1
8 . 1 1 22 22 ILE CD1 C 13 14.7 1.3 . 1 . . . . 22 I CD . 11172 1
9 . 1 1 22 22 ILE CG1 C 13 29.2 1.5 . 1 . . . . 22 I CG1 . 11172 1
10 . 1 1 22 22 ILE CG2 C 13 17.2 1.4 . 1 . . . . 22 I CG2 . 11172 1
11 . 1 1 22 22 ILE N N 15 118 2 . 1 . . . . 22 I NH . 11172 1
12 . 1 1 23 23 GLY C C 13 175 1 . 1 . . . . 23 G CO . 11172 1
13 . 1 1 23 23 GLY CA C 13 48.4 0.6 . 1 . . . . 23 G CA . 11172 1
14 . 1 1 23 23 GLY N N 15 107 2 . 1 . . . . 23 G NH . 11172 1
15 . 1 1 24 24 ALA C C 13 179 2 . 1 . . . . 24 A CO . 11172 1
16 . 1 1 24 24 ALA CA C 13 55.3 0.7 . 1 . . . . 24 A CA . 11172 1
17 . 1 1 24 24 ALA CB C 13 18.4 1 . 1 . . . . 24 A CB . 11172 1
18 . 1 1 24 24 ALA N N 15 121 3 . 1 . . . . 24 A NH . 11172 1
19 . 1 1 25 25 ALA C C 13 179 2 . 1 . . . . 25 A CO . 11172 1
20 . 1 1 25 25 ALA CA C 13 55.7 1 . 1 . . . . 25 A CA . 11172 1
21 . 1 1 25 25 ALA CB C 13 18.3 2 . 1 . . . . 25 A CB . 11172 1
22 . 1 1 25 25 ALA N N 15 120 3 . 1 . . . . 25 A NH . 11172 1
23 . 1 1 26 26 ILE C C 13 178 1 . 1 . . . . 26 I CO . 11172 1
24 . 1 1 26 26 ILE CA C 13 66.6 0.9 . 1 . . . . 26 I CA . 11172 1
25 . 1 1 26 26 ILE CB C 13 38.0 1 . 1 . . . . 26 I CB . 11172 1
26 . 1 1 26 26 ILE CD1 C 13 14.7 1.3 . 1 . . . . 26 I CD . 11172 1
27 . 1 1 26 26 ILE CG1 C 13 29.2 1.5 . 1 . . . . 26 I CG1 . 11172 1
28 . 1 1 26 26 ILE CG2 C 13 17.2 1.4 . 1 . . . . 26 I CG2 . 11172 1
29 . 1 1 26 26 ILE N N 15 118 5 . 1 . . . . 26 I NH . 11172 1
30 . 1 1 27 27 GLY C C 13 175 1 . 1 . . . . 27 G CO . 11172 1
31 . 1 1 27 27 GLY CA C 13 47.7 0.7 . 1 . . . . 27 G CA . 11172 1
32 . 1 1 27 27 GLY N N 15 107 2 . 1 . . . . 27 G NH . 11172 1
33 . 1 1 28 28 ILE C C 13 178 1 . 1 . . . . 28 I CO . 11172 1
34 . 1 1 28 28 ILE CA C 13 65.9 0.7 . 1 . . . . 28 I CA . 11172 1
35 . 1 1 28 28 ILE CB C 13 38.0 1 . 1 . . . . 28 I CB . 11172 1
36 . 1 1 28 28 ILE CD1 C 13 14.7 1.3 . 1 . . . . 28 I CD . 11172 1
37 . 1 1 28 28 ILE CG1 C 13 29.2 1.5 . 1 . . . . 28 I CG1 . 11172 1
38 . 1 1 28 28 ILE CG2 C 13 17.2 1.4 . 1 . . . . 28 I CG2 . 11172 1
39 . 1 1 28 28 ILE N N 15 119 2 . 1 . . . . 28 I NH . 11172 1
40 . 1 1 29 29 GLY C C 13 175 1 . 1 . . . . 29 G CO . 11172 1
41 . 1 1 29 29 GLY CA C 13 47.6 0.7 . 1 . . . . 29 G CA . 11172 1
42 . 1 1 29 29 GLY N N 15 106 2 . 1 . . . . 29 G NH . 11172 1
43 . 1 1 30 30 ILE C C 13 178 1 . 1 . . . . 30 I CO . 11172 1
44 . 1 1 30 30 ILE CA C 13 65.9 0.7 . 1 . . . . 30 I CA . 11172 1
45 . 1 1 30 30 ILE CB C 13 38.0 1 . 1 . . . . 30 I CB . 11172 1
46 . 1 1 30 30 ILE CD1 C 13 14.7 1.3 . 1 . . . . 30 I CD . 11172 1
47 . 1 1 30 30 ILE CG1 C 13 29.2 1.5 . 1 . . . . 30 I CG1 . 11172 1
48 . 1 1 30 30 ILE CG2 C 13 17.2 1.4 . 1 . . . . 30 I CG2 . 11172 1
49 . 1 1 30 30 ILE N N 15 120 2 . 1 . . . . 30 I NH . 11172 1
50 . 1 1 31 31 LEU C C 13 179 1 . 1 . . . . 31 L CO . 11172 1
51 . 1 1 31 31 LEU CA C 13 58.5 0.7 . 1 . . . . 31 L CA . 11172 1
52 . 1 1 31 31 LEU CB C 13 41.4 1.4 . 1 . . . . 31 L CB . 11172 1
53 . 1 1 31 31 LEU CD1 C 13 23.4 1.9 . 2 . . . . 31 L CD# . 11172 1
54 . 1 1 31 31 LEU CD2 C 13 23.4 1.9 . 2 . . . . 31 L CD# . 11172 1
55 . 1 1 31 31 LEU CG C 13 26.8 1.4 . 1 . . . . 31 L CG . 11172 1
56 . 1 1 31 31 LEU N N 15 119 1 . 1 . . . . 31 L NH . 11172 1
57 . 1 1 32 32 GLY C C 13 175 1 . 1 . . . . 32 G CO . 11172 1
58 . 1 1 32 32 GLY CA C 13 47.5 0.7 . 1 . . . . 32 G CA . 11172 1
59 . 1 1 32 32 GLY N N 15 108 2 . 1 . . . . 32 G NH . 11172 1
60 . 1 1 33 33 GLY C C 13 175 1 . 1 . . . . 33 G CO . 11172 1
61 . 1 1 33 33 GLY CA C 13 47.5 0.7 . 1 . . . . 33 G CA . 11172 1
62 . 1 1 33 33 GLY N N 15 108 1 . 1 . . . . 33 G NH . 11172 1
63 . 1 1 34 34 LYS C C 13 179 1 . 1 . . . . 34 K CO . 11172 1
64 . 1 1 34 34 LYS CA C 13 58.0 0.8 . 1 . . . . 34 K CA . 11172 1
65 . 1 1 34 34 LYS N N 15 120 2 . 1 . . . . 34 K NH . 11172 1
66 . 1 1 37 37 GLU C C 13 179 1 . 1 . . . . 37 E CO . 11172 1
67 . 1 1 37 37 GLU CA C 13 59.8 0.7 . 1 . . . . 37 E CA . 11172 1
68 . 1 1 37 37 GLU N N 15 120 2 . 1 . . . . 37 E NH . 11172 1
69 . 1 1 38 38 GLY C C 13 175 1 . 1 . . . . 38 G CO . 11172 1
70 . 1 1 38 38 GLY CA C 13 47.0 0.8 . 1 . . . . 38 G CA . 11172 1
71 . 1 1 38 38 GLY N N 15 108 1 . 1 . . . . 38 G NH . 11172 1
72 . 1 1 39 39 ALA C C 13 179 1 . 1 . . . . 39 A CO . 11172 1
73 . 1 1 39 39 ALA CA C 13 53.6 0.7 . 1 . . . . 39 A CA . 11172 1
74 . 1 1 39 39 ALA CB C 13 18.9 1.5 . 1 . . . . 39 A CB . 11172 1
75 . 1 1 39 39 ALA N N 15 122 3 . 1 . . . . 39 A NH . 11172 1
76 . 1 1 42 42 GLN C C 13 174 1 . 1 . . . . 42 Q CO . 11172 1
77 . 1 1 42 42 GLN CA C 13 55.3 0.7 . 1 . . . . 42 Q CA . 11172 1
78 . 1 1 42 42 GLN N N 15 120 3 . 1 . . . . 42 Q NH . 11172 1
79 . 1 1 43 43 PRO CA C 13 62.0 1 . 1 . . . . 43 P CA . 11172 1
80 . 1 1 43 43 PRO N N 15 134 1 . 1 . . . . 43 P NH . 11172 1
81 . 1 1 51 51 THR C C 13 178 1 . 1 . . . . 51 T CO . 11172 1
82 . 1 1 51 51 THR CA C 13 65.5 1 . 1 . . . . 51 T CA . 11172 1
83 . 1 1 51 51 THR CB C 13 67.3 1 . 1 . . . . 51 T CB . 11172 1
84 . 1 1 51 51 THR N N 15 116 3 . 1 . . . . 51 T NH . 11172 1
85 . 1 1 55 55 ILE C C 13 178 1 . 1 . . . . 55 I CO . 11172 1
86 . 1 1 55 55 ILE CA C 13 65.9 0.6 . 1 . . . . 55 I CA . 11172 1
87 . 1 1 55 55 ILE CB C 13 38.0 1 . 1 . . . . 55 I CB . 11172 1
88 . 1 1 55 55 ILE CD1 C 13 14.7 1.3 . 1 . . . . 55 I CD . 11172 1
89 . 1 1 55 55 ILE CG1 C 13 29.2 1.5 . 1 . . . . 55 I CG1 . 11172 1
90 . 1 1 55 55 ILE CG2 C 13 17.2 1.4 . 1 . . . . 55 I CG2 . 11172 1
91 . 1 1 55 55 ILE N N 15 119 3 . 1 . . . . 55 I NH . 11172 1
92 . 1 1 56 56 VAL CA C 13 66.2 0.6 . 1 . . . . 56 V CA . 11172 1
93 . 1 1 56 56 VAL CB C 13 31.3 1 . 1 . . . . 56 V CB . 11172 1
94 . 1 1 56 56 VAL CG1 C 13 22.7 1.7 . 2 . . . . 56 V CG# . 11172 1
95 . 1 1 56 56 VAL CG2 C 13 22.7 1.7 . 2 . . . . 56 V CG# . 11172 1
96 . 1 1 57 57 MET C C 13 179 1 . 1 . . . . 57 M CO . 11172 1
97 . 1 1 57 57 MET CA C 13 58.7 0.7 . 1 . . . . 57 M CA . 11172 1
98 . 1 1 57 57 MET N N 15 119 3 . 1 . . . . 57 M NH . 11172 1
99 . 1 1 58 58 GLY C C 13 175 1 . 1 . . . . 58 G CO . 11172 1
100 . 1 1 58 58 GLY CA C 13 47.8 0.8 . 1 . . . . 58 G CA . 11172 1
101 . 1 1 58 58 GLY N N 15 107 2 . 1 . . . . 58 G NH . 11172 1
102 . 1 1 59 59 LEU C C 13 179 2 . 1 . . . . 59 L CO . 11172 1
103 . 1 1 59 59 LEU CA C 13 58.2 0.8 . 1 . . . . 59 L CA . 11172 1
104 . 1 1 59 59 LEU CB C 13 41.4 1.4 . 1 . . . . 59 L CB . 11172 1
105 . 1 1 59 59 LEU CD1 C 13 23.4 1.9 . 2 . . . . 59 L CD# . 11172 1
106 . 1 1 59 59 LEU CD2 C 13 23.4 1.9 . 2 . . . . 59 L CD# . 11172 1
107 . 1 1 59 59 LEU CG C 13 26.8 1.4 . 1 . . . . 59 L CG . 11172 1
108 . 1 1 59 59 LEU N N 15 122 2 . 1 . . . . 59 L NH . 11172 1
109 . 1 1 61 61 ASP CG C 13 179.6 1.2 . 1 . . . . 61 D COOH . 11172 1
110 . 1 1 67 67 ALA C C 13 179 2 . 1 . . . . 67 A CO . 11172 1
111 . 1 1 67 67 ALA CA C 13 55.6 0.7 . 1 . . . . 67 A CA . 11172 1
112 . 1 1 67 67 ALA CB C 13 18.3 2 . 1 . . . . 67 A CB . 11172 1
113 . 1 1 67 67 ALA N N 15 119 2 . 1 . . . . 67 A NH . 11172 1
114 . 1 1 68 68 VAL C C 13 178 1 . 1 . . . . 68 V CO . 11172 1
115 . 1 1 68 68 VAL CA C 13 66.4 0.9 . 1 . . . . 68 V CA . 11172 1
116 . 1 1 68 68 VAL CB C 13 31.3 1 . 1 . . . . 68 V CB . 11172 1
117 . 1 1 68 68 VAL CG1 C 13 22.7 1.7 . 2 . . . . 68 V CG# . 11172 1
118 . 1 1 68 68 VAL CG2 C 13 22.7 1.7 . 2 . . . . 68 V CG# . 11172 1
119 . 1 1 68 68 VAL N N 15 119 3 . 1 . . . . 68 V NH . 11172 1
120 . 1 1 69 69 GLY C C 13 175 1 . 1 . . . . 69 G CO . 11172 1
121 . 1 1 69 69 GLY CA C 13 47.9 0.8 . 1 . . . . 69 G CA . 11172 1
122 . 1 1 69 69 GLY N N 15 108 2 . 1 . . . . 69 G NH . 11172 1
123 . 1 1 70 70 LEU C C 13 179 1 . 1 . . . . 70 L CO . 11172 1
124 . 1 1 70 70 LEU CA C 13 58.2 0.8 . 1 . . . . 70 L CA . 11172 1
125 . 1 1 70 70 LEU CB C 13 41.4 1.4 . 1 . . . . 70 L CB . 11172 1
126 . 1 1 70 70 LEU CD1 C 13 23.4 1.9 . 2 . . . . 70 L CD# . 11172 1
127 . 1 1 70 70 LEU CD2 C 13 23.4 1.9 . 2 . . . . 70 L CD# . 11172 1
128 . 1 1 70 70 LEU CG C 13 26.8 1.4 . 1 . . . . 70 L CG . 11172 1
129 . 1 1 70 70 LEU N N 15 122 2 . 1 . . . . 70 L NH . 11172 1
130 . 1 1 71 71 GLY C C 13 175 1 . 1 . . . . 71 G CO . 11172 1
131 . 1 1 71 71 GLY CA C 13 47.9 0.8 . 1 . . . . 71 G CA . 11172 1
132 . 1 1 71 71 GLY N N 15 108 2 . 1 . . . . 71 G NH . 11172 1
133 . 1 1 72 72 LEU C C 13 178 1 . 1 . . . . 72 L CO . 11172 1
134 . 1 1 72 72 LEU CA C 13 58.2 0.8 . 1 . . . . 72 L CA . 11172 1
135 . 1 1 72 72 LEU CB C 13 41.4 1.4 . 1 . . . . 72 L CB . 11172 1
136 . 1 1 72 72 LEU CD1 C 13 23.4 1.9 . 2 . . . . 72 L CD# . 11172 1
137 . 1 1 72 72 LEU CD2 C 13 23.4 1.9 . 2 . . . . 72 L CD# . 11172 1
138 . 1 1 72 72 LEU CG C 13 26.8 1.4 . 1 . . . . 72 L CG . 11172 1
139 . 1 1 72 72 LEU N N 15 122 2 . 1 . . . . 72 L NH . 11172 1
140 . 1 1 73 73 TYR C C 13 178 1 . 1 . . . . 73 Y CO . 11172 1
141 . 1 1 73 73 TYR CA C 13 60.4 0.6 . 1 . . . . 73 Y CA . 11172 1
142 . 1 1 73 73 TYR CB C 13 41.1 0.6 . 1 . . . . 73 Y CB . 11172 1
143 . 1 1 73 73 TYR N N 15 119 3 . 1 . . . . 73 Y NH . 11172 1
144 . 1 1 74 74 VAL C C 13 178 1 . 1 . . . . 74 V CO . 11172 1
145 . 1 1 74 74 VAL CA C 13 66.9 0.6 . 1 . . . . 74 V CA . 11172 1
146 . 1 1 74 74 VAL CB C 13 31.3 1 . 1 . . . . 74 V CB . 11172 1
147 . 1 1 74 74 VAL CG1 C 13 22.7 1.7 . 2 . . . . 74 V CG# . 11172 1
148 . 1 1 74 74 VAL CG2 C 13 22.7 1.7 . 2 . . . . 74 V CG# . 11172 1
149 . 1 1 74 74 VAL N N 15 118 3 . 1 . . . . 74 V NH . 11172 1
150 . 1 1 76 76 PHE C C 13 174 1 . 1 . . . . 76 F CO . 11172 1
151 . 1 1 76 76 PHE CA C 13 59.5 0.7 . 1 . . . . 76 F CA . 11172 1
152 . 1 1 76 76 PHE N N 15 116 1 . 1 . . . . 76 F NH . 11172 1
153 . 1 1 77 77 ALA C C 13 175 1 . 1 . . . . 77 A CO . 11172 1
154 . 1 1 77 77 ALA CA C 13 50.7 0.7 . 1 . . . . 77 A CA . 11172 1
155 . 1 1 77 77 ALA CB C 13 20.0 0.6 . 1 . . . . 77 A CB . 11172 1
156 . 1 1 77 77 ALA N N 15 127 2 . 1 . . . . 77 A NH . 11172 1
157 . 1 1 78 78 VAL C C 13 177 1 . 1 . . . . 78 V CO . 11172 1
158 . 1 1 78 78 VAL CA C 13 61.7 0.7 . 1 . . . . 78 V CA . 11172 1
159 . 1 1 78 78 VAL CB C 13 35.5 1.4 . 1 . . . . 78 V CB . 11172 1
160 . 1 1 78 78 VAL CG1 C 13 21.4 1.4 . 2 . . . . 78 V CG# . 11172 1
161 . 1 1 78 78 VAL CG2 C 13 21.4 1.4 . 2 . . . . 78 V CG# . 11172 1
162 . 1 1 78 78 VAL N N 15 118 1 . 1 . . . . 78 V NH . 11172 1
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