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File Format Requirements and Examples
E-Thrifty accepts four main formats: BMRB NMR-STAR versions 2.1 and 3.1, SHIFTY or NEF (NMR Exchange Format) format. For both of the NMR-STAR and NEF formats, you can submit either an entire file, or a subset with only (1) the main sequence table, and (2) the chemical shifts table. E-Thrifty only accepts a single peptide chain, so additional chains will be ignored. For a complete description of NMR-STAR format, see BMRB's NMR-STAR documentation. See below for examples of acceptable NMR-STAR 2.1, NMR-STAR 3.1 and NEF excerpts, and SHIFTY format. |
BMRB NMR-STAR 2.1 excerpt example: loop_
_Residue_seq_code
_Residue_label
1 MET 2 ASP 3 ARG 4 VAL 5 LEU
6 SER 7 ARG 8 ALA 9 ASP 10 LYS
11 GLU 12 ARG
stop_
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_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 4.05 . 1
2 . 1 MET HB2 H 2.1 . 1
3 . 1 MET HB3 H 2.1 . 1
4 . 1 MET HG2 H 2.55 . 1
5 . 1 MET HG3 H 2.55 . 1
6 . 1 MET C C 172.14 . 1
7 . 1 MET CA C 54.91 . 1
8 . 1 MET CB C 32.83 . 1
9 . 1 MET CG C 30.78 . 1
10 . 2 ASP HA H 4.64 . 1
11 . 2 ASP HB2 H 2.66 . 2
12 . 2 ASP HB3 H 2.51 . 2
13 . 2 ASP C C 175.1 . 1
14 . 2 ASP CA C 54.42 . 1
15 . 2 ASP CB C 41.39 . 1
16 . 3 ARG H H 8.36 . 1
17 . 3 ARG HA H 4.33 . 1
18 . 3 ARG HB2 H 1.76 . 1
19 . 3 ARG HB3 H 1.76 . 1
20 . 3 ARG HG2 H 1.57 . 1
21 . 3 ARG HG3 H 1.57 . 1
22 . 3 ARG HD2 H 3.15 . 1
23 . 3 ARG HD3 H 3.15 . 1
24 . 3 ARG C C 174.82 . 1
25 . 3 ARG CA C 55.97 . 1
26 . 3 ARG CB C 30.99 . 1
27 . 3 ARG CG C 27.04 . 1
28 . 3 ARG CD C 43.21 . 1
29 . 3 ARG N N 121.91 . 1
30 . 4 VAL H H 7.99 . 1
31 . 4 VAL HA H 4.31 . 1
32 . 4 VAL HB H 2.05 . 1
33 . 4 VAL HG1 H 0.76 . 2
34 . 4 VAL HG2 H 0.82 . 2
35 . 4 VAL C C 176.08 . 1
36 . 4 VAL CA C 60.1 . 1
37 . 4 VAL CB C 34.32 . 1
38 . 4 VAL CG1 C 19.33 . 2
39 . 4 VAL CG2 C 21.45 . 2
40 . 4 VAL N N 118.71 . 1
41 . 5 LEU H H 9.13 . 1
42 . 5 LEU HA H 4.56 . 1
43 . 5 LEU HB2 H 1.88 . 2
44 . 5 LEU HB3 H 1.53 . 2
45 . 5 LEU HG H 1.89 . 1
46 . 5 LEU HD1 H 1.02 . 2
47 . 5 LEU HD2 H 1.16 . 2
48 . 5 LEU C C 177.3 . 1
49 . 5 LEU CA C 54.92 . 1
50 . 5 LEU CB C 42.56 . 1
51 . 5 LEU CG C 26.9 . 1
52 . 5 LEU CD1 C 24.18 . 2
53 . 5 LEU CD2 C 26.74 . 2
54 . 5 LEU N N 125.27 . 1
55 . 6 SER H H 9.37 . 1
56 . 6 SER HA H 4.51 . 1
57 . 6 SER HB2 H 4.01 . 2
58 . 6 SER HB3 H 4.29 . 2
59 . 6 SER C C 174.45 . 1
60 . 6 SER CA C 56.92 . 1
61 . 6 SER CB C 65.24 . 1
62 . 6 SER N N 122 . 1
63 . 7 ARG H H 8.79 . 1
64 . 7 ARG HA H 3.78 . 1
65 . 7 ARG HB2 H 1.86 . 2
66 . 7 ARG HB3 H 1.77 . 2
67 . 7 ARG HG2 H 1.61 . 2
68 . 7 ARG HG3 H 1.51 . 2
69 . 7 ARG HD2 H 3.11 . 1
70 . 7 ARG HD3 H 3.11 . 1
71 . 7 ARG C C 178.1 . 1
72 . 7 ARG CA C 60.08 . 1
73 . 7 ARG CB C 29.41 . 1
74 . 7 ARG CG C 26.88 . 1
75 . 7 ARG CD C 43 . 1
76 . 7 ARG N N 122.02 . 1
77 . 8 ALA H H 8.25 . 1
78 . 8 ALA HA H 4.02 . 1
79 . 8 ALA HB H 1.32 . 1
80 . 8 ALA C C 180.26 . 1
81 . 8 ALA CA C 54.77 . 1
82 . 8 ALA CB C 18.01 . 1
83 . 8 ALA N N 121.13 . 1
84 . 9 ASP H H 7.88 . 1
85 . 9 ASP HA H 4.44 . 1
86 . 9 ASP HB2 H 2.98 . 2
87 . 9 ASP HB3 H 2.65 . 2
88 . 9 ASP C C 177.7 . 1
89 . 9 ASP CA C 56.85 . 1
90 . 9 ASP CB C 41.59 . 1
91 . 9 ASP N N 120.84 . 1
92 . 10 LYS H H 8.03 . 1
93 . 10 LYS HA H 3.66 . 1
94 . 10 LYS HB2 H 1.45 . 2
95 . 10 LYS HB3 H 1.02 . 2
96 . 10 LYS HG2 H 0.71 . 2
97 . 10 LYS HG3 H 0.59 . 2
98 . 10 LYS HD2 H 0.91 . 1
99 . 10 LYS HD3 H 0.91 . 1
100 . 10 LYS HE2 H 2.44 . 2
101 . 10 LYS HE3 H 2.04 . 2
102 . 10 LYS C C 177.65 . 1
103 . 10 LYS CA C 59.98 . 1
104 . 10 LYS CB C 31.95 . 1
105 . 10 LYS CG C 25.59 . 1
106 . 10 LYS CD C 29.48 . 1
107 . 10 LYS CE C 41.48 . 1
108 . 10 LYS N N 120.8 . 1
109 . 11 GLU H H 7.65 . 1
110 . 11 GLU HA H 3.79 . 1
111 . 11 GLU HB2 H 1.99 . 1
112 . 11 GLU HB3 H 1.99 . 1
113 . 11 GLU HG2 H 2.33 . 2
114 . 11 GLU HG3 H 2.16 . 2
115 . 11 GLU C C 179.19 . 1
116 . 11 GLU CA C 58.89 . 1
117 . 11 GLU CB C 29.12 . 1
118 . 11 GLU CG C 36.18 . 1
119 . 11 GLU N N 116.89 . 1
120 . 12 ARG H H 8.15 . 1
121 . 12 ARG HA H 4.16 . 1
122 . 12 ARG HB2 H 2.25 . 2
123 . 12 ARG HB3 H 1.95 . 2
124 . 12 ARG HG2 H 1.39 . 2
125 . 12 ARG HG3 H 1.87 . 2
126 . 12 ARG HD2 H 3.47 . 2
127 . 12 ARG HD3 H 2.92 . 2
128 . 12 ARG HE H 8.17 . 1
129 . 12 ARG C C 177.42 . 1
130 . 12 ARG CA C 57.16 . 1
131 . 12 ARG CB C 29.37 . 1
132 . 12 ARG CG C 25.91 . 1
133 . 12 ARG CD C 42.89 . 1
134 . 12 ARG N N 121.03 . 1
135 . 12 ARG NE N 96.16 . 1
stop_
|
|
BMRB NMR-STAR 3.1 excerpt example: loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 . MET . 4403 1
2 . ASP . 4403 1
3 . ARG . 4403 1
4 . VAL . 4403 1
5 . LEU . 4403 1
6 . SER . 4403 1
7 . ARG . 4403 1
8 . ALA . 4403 1
9 . ASP . 4403 1
10 . LYS . 4403 1
11 . GLU . 4403 1
12 . ARG . 4403 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 1 1 MET HA H 1 4.05 . . 1 . . . . . . . . 4403 1
2 . 1 1 1 1 MET HB2 H 1 2.1 . . 1 . . . . . . . . 4403 1
3 . 1 1 1 1 MET HB3 H 1 2.1 . . 1 . . . . . . . . 4403 1
4 . 1 1 1 1 MET HG2 H 1 2.55 . . 1 . . . . . . . . 4403 1
5 . 1 1 1 1 MET HG3 H 1 2.55 . . 1 . . . . . . . . 4403 1
6 . 1 1 1 1 MET C C 13 172.14 . . 1 . . . . . . . . 4403 1
7 . 1 1 1 1 MET CA C 13 54.91 . . 1 . . . . . . . . 4403 1
8 . 1 1 1 1 MET CB C 13 32.83 . . 1 . . . . . . . . 4403 1
9 . 1 1 1 1 MET CG C 13 30.78 . . 1 . . . . . . . . 4403 1
10 . 1 1 2 2 ASP HA H 1 4.64 . . 1 . . . . . . . . 4403 1
11 . 1 1 2 2 ASP HB2 H 1 2.66 . . 2 . . . . . . . . 4403 1
12 . 1 1 2 2 ASP HB3 H 1 2.51 . . 2 . . . . . . . . 4403 1
13 . 1 1 2 2 ASP C C 13 175.1 . . 1 . . . . . . . . 4403 1
14 . 1 1 2 2 ASP CA C 13 54.42 . . 1 . . . . . . . . 4403 1
15 . 1 1 2 2 ASP CB C 13 41.39 . . 1 . . . . . . . . 4403 1
16 . 1 1 3 3 ARG H H 1 8.36 . . 1 . . . . . . . . 4403 1
17 . 1 1 3 3 ARG HA H 1 4.33 . . 1 . . . . . . . . 4403 1
18 . 1 1 3 3 ARG HB2 H 1 1.76 . . 1 . . . . . . . . 4403 1
19 . 1 1 3 3 ARG HB3 H 1 1.76 . . 1 . . . . . . . . 4403 1
20 . 1 1 3 3 ARG HG2 H 1 1.57 . . 1 . . . . . . . . 4403 1
21 . 1 1 3 3 ARG HG3 H 1 1.57 . . 1 . . . . . . . . 4403 1
22 . 1 1 3 3 ARG HD2 H 1 3.15 . . 1 . . . . . . . . 4403 1
23 . 1 1 3 3 ARG HD3 H 1 3.15 . . 1 . . . . . . . . 4403 1
24 . 1 1 3 3 ARG C C 13 174.82 . . 1 . . . . . . . . 4403 1
25 . 1 1 3 3 ARG CA C 13 55.97 . . 1 . . . . . . . . 4403 1
26 . 1 1 3 3 ARG CB C 13 30.99 . . 1 . . . . . . . . 4403 1
27 . 1 1 3 3 ARG CG C 13 27.04 . . 1 . . . . . . . . 4403 1
28 . 1 1 3 3 ARG CD C 13 43.21 . . 1 . . . . . . . . 4403 1
29 . 1 1 3 3 ARG N N 15 121.91 . . 1 . . . . . . . . 4403 1
30 . 1 1 4 4 VAL H H 1 7.99 . . 1 . . . . . . . . 4403 1
31 . 1 1 4 4 VAL HA H 1 4.31 . . 1 . . . . . . . . 4403 1
32 . 1 1 4 4 VAL HB H 1 2.05 . . 1 . . . . . . . . 4403 1
33 . 1 1 4 4 VAL HG11 H 1 0.76 . . 2 . . . . . . . . 4403 1
34 . 1 1 4 4 VAL HG12 H 1 0.76 . . 2 . . . . . . . . 4403 1
35 . 1 1 4 4 VAL HG13 H 1 0.76 . . 2 . . . . . . . . 4403 1
36 . 1 1 4 4 VAL HG21 H 1 0.82 . . 2 . . . . . . . . 4403 1
37 . 1 1 4 4 VAL HG22 H 1 0.82 . . 2 . . . . . . . . 4403 1
38 . 1 1 4 4 VAL HG23 H 1 0.82 . . 2 . . . . . . . . 4403 1
39 . 1 1 4 4 VAL C C 13 176.08 . . 1 . . . . . . . . 4403 1
40 . 1 1 4 4 VAL CA C 13 60.1 . . 1 . . . . . . . . 4403 1
41 . 1 1 4 4 VAL CB C 13 34.32 . . 1 . . . . . . . . 4403 1
42 . 1 1 4 4 VAL CG1 C 13 19.33 . . 2 . . . . . . . . 4403 1
43 . 1 1 4 4 VAL CG2 C 13 21.45 . . 2 . . . . . . . . 4403 1
44 . 1 1 4 4 VAL N N 15 118.71 . . 1 . . . . . . . . 4403 1
45 . 1 1 5 5 LEU H H 1 9.13 . . 1 . . . . . . . . 4403 1
46 . 1 1 5 5 LEU HA H 1 4.56 . . 1 . . . . . . . . 4403 1
47 . 1 1 5 5 LEU HB2 H 1 1.88 . . 2 . . . . . . . . 4403 1
48 . 1 1 5 5 LEU HB3 H 1 1.53 . . 2 . . . . . . . . 4403 1
49 . 1 1 5 5 LEU HG H 1 1.89 . . 1 . . . . . . . . 4403 1
50 . 1 1 5 5 LEU HD11 H 1 1.02 . . 2 . . . . . . . . 4403 1
51 . 1 1 5 5 LEU HD12 H 1 1.02 . . 2 . . . . . . . . 4403 1
52 . 1 1 5 5 LEU HD13 H 1 1.02 . . 2 . . . . . . . . 4403 1
53 . 1 1 5 5 LEU HD21 H 1 1.16 . . 2 . . . . . . . . 4403 1
54 . 1 1 5 5 LEU HD22 H 1 1.16 . . 2 . . . . . . . . 4403 1
55 . 1 1 5 5 LEU HD23 H 1 1.16 . . 2 . . . . . . . . 4403 1
56 . 1 1 5 5 LEU C C 13 177.3 . . 1 . . . . . . . . 4403 1
57 . 1 1 5 5 LEU CA C 13 54.92 . . 1 . . . . . . . . 4403 1
58 . 1 1 5 5 LEU CB C 13 42.56 . . 1 . . . . . . . . 4403 1
59 . 1 1 5 5 LEU CG C 13 26.9 . . 1 . . . . . . . . 4403 1
60 . 1 1 5 5 LEU CD1 C 13 24.18 . . 2 . . . . . . . . 4403 1
61 . 1 1 5 5 LEU CD2 C 13 26.74 . . 2 . . . . . . . . 4403 1
62 . 1 1 5 5 LEU N N 15 125.27 . . 1 . . . . . . . . 4403 1
63 . 1 1 6 6 SER H H 1 9.37 . . 1 . . . . . . . . 4403 1
64 . 1 1 6 6 SER HA H 1 4.51 . . 1 . . . . . . . . 4403 1
65 . 1 1 6 6 SER HB2 H 1 4.01 . . 2 . . . . . . . . 4403 1
66 . 1 1 6 6 SER HB3 H 1 4.29 . . 2 . . . . . . . . 4403 1
67 . 1 1 6 6 SER C C 13 174.45 . . 1 . . . . . . . . 4403 1
68 . 1 1 6 6 SER CA C 13 56.92 . . 1 . . . . . . . . 4403 1
69 . 1 1 6 6 SER CB C 13 65.24 . . 1 . . . . . . . . 4403 1
70 . 1 1 6 6 SER N N 15 122 . . 1 . . . . . . . . 4403 1
71 . 1 1 7 7 ARG H H 1 8.79 . . 1 . . . . . . . . 4403 1
72 . 1 1 7 7 ARG HA H 1 3.78 . . 1 . . . . . . . . 4403 1
73 . 1 1 7 7 ARG HB2 H 1 1.86 . . 2 . . . . . . . . 4403 1
74 . 1 1 7 7 ARG HB3 H 1 1.77 . . 2 . . . . . . . . 4403 1
75 . 1 1 7 7 ARG HG2 H 1 1.61 . . 2 . . . . . . . . 4403 1
76 . 1 1 7 7 ARG HG3 H 1 1.51 . . 2 . . . . . . . . 4403 1
77 . 1 1 7 7 ARG HD2 H 1 3.11 . . 1 . . . . . . . . 4403 1
78 . 1 1 7 7 ARG HD3 H 1 3.11 . . 1 . . . . . . . . 4403 1
79 . 1 1 7 7 ARG C C 13 178.1 . . 1 . . . . . . . . 4403 1
80 . 1 1 7 7 ARG CA C 13 60.08 . . 1 . . . . . . . . 4403 1
81 . 1 1 7 7 ARG CB C 13 29.41 . . 1 . . . . . . . . 4403 1
82 . 1 1 7 7 ARG CG C 13 26.88 . . 1 . . . . . . . . 4403 1
83 . 1 1 7 7 ARG CD C 13 43 . . 1 . . . . . . . . 4403 1
84 . 1 1 7 7 ARG N N 15 122.02 . . 1 . . . . . . . . 4403 1
85 . 1 1 8 8 ALA H H 1 8.25 . . 1 . . . . . . . . 4403 1
86 . 1 1 8 8 ALA HA H 1 4.02 . . 1 . . . . . . . . 4403 1
87 . 1 1 8 8 ALA HB1 H 1 1.32 . . 1 . . . . . . . . 4403 1
88 . 1 1 8 8 ALA HB2 H 1 1.32 . . 1 . . . . . . . . 4403 1
89 . 1 1 8 8 ALA HB3 H 1 1.32 . . 1 . . . . . . . . 4403 1
90 . 1 1 8 8 ALA C C 13 180.26 . . 1 . . . . . . . . 4403 1
91 . 1 1 8 8 ALA CA C 13 54.77 . . 1 . . . . . . . . 4403 1
92 . 1 1 8 8 ALA CB C 13 18.01 . . 1 . . . . . . . . 4403 1
93 . 1 1 8 8 ALA N N 15 121.13 . . 1 . . . . . . . . 4403 1
94 . 1 1 9 9 ASP H H 1 7.88 . . 1 . . . . . . . . 4403 1
95 . 1 1 9 9 ASP HA H 1 4.44 . . 1 . . . . . . . . 4403 1
96 . 1 1 9 9 ASP HB2 H 1 2.98 . . 2 . . . . . . . . 4403 1
97 . 1 1 9 9 ASP HB3 H 1 2.65 . . 2 . . . . . . . . 4403 1
98 . 1 1 9 9 ASP C C 13 177.7 . . 1 . . . . . . . . 4403 1
99 . 1 1 9 9 ASP CA C 13 56.85 . . 1 . . . . . . . . 4403 1
100 . 1 1 9 9 ASP CB C 13 41.59 . . 1 . . . . . . . . 4403 1
101 . 1 1 9 9 ASP N N 15 120.84 . . 1 . . . . . . . . 4403 1
102 . 1 1 10 10 LYS H H 1 8.03 . . 1 . . . . . . . . 4403 1
103 . 1 1 10 10 LYS HA H 1 3.66 . . 1 . . . . . . . . 4403 1
104 . 1 1 10 10 LYS HB2 H 1 1.45 . . 2 . . . . . . . . 4403 1
105 . 1 1 10 10 LYS HB3 H 1 1.02 . . 2 . . . . . . . . 4403 1
106 . 1 1 10 10 LYS HG2 H 1 0.71 . . 2 . . . . . . . . 4403 1
107 . 1 1 10 10 LYS HG3 H 1 0.59 . . 2 . . . . . . . . 4403 1
108 . 1 1 10 10 LYS HD2 H 1 0.91 . . 1 . . . . . . . . 4403 1
109 . 1 1 10 10 LYS HD3 H 1 0.91 . . 1 . . . . . . . . 4403 1
110 . 1 1 10 10 LYS HE2 H 1 2.44 . . 2 . . . . . . . . 4403 1
111 . 1 1 10 10 LYS HE3 H 1 2.04 . . 2 . . . . . . . . 4403 1
112 . 1 1 10 10 LYS C C 13 177.65 . . 1 . . . . . . . . 4403 1
113 . 1 1 10 10 LYS CA C 13 59.98 . . 1 . . . . . . . . 4403 1
114 . 1 1 10 10 LYS CB C 13 31.95 . . 1 . . . . . . . . 4403 1
115 . 1 1 10 10 LYS CG C 13 25.59 . . 1 . . . . . . . . 4403 1
116 . 1 1 10 10 LYS CD C 13 29.48 . . 1 . . . . . . . . 4403 1
117 . 1 1 10 10 LYS CE C 13 41.48 . . 1 . . . . . . . . 4403 1
118 . 1 1 10 10 LYS N N 15 120.8 . . 1 . . . . . . . . 4403 1
119 . 1 1 11 11 GLU H H 1 7.65 . . 1 . . . . . . . . 4403 1
120 . 1 1 11 11 GLU HA H 1 3.79 . . 1 . . . . . . . . 4403 1
121 . 1 1 11 11 GLU HB2 H 1 1.99 . . 1 . . . . . . . . 4403 1
122 . 1 1 11 11 GLU HB3 H 1 1.99 . . 1 . . . . . . . . 4403 1
123 . 1 1 11 11 GLU HG2 H 1 2.33 . . 2 . . . . . . . . 4403 1
124 . 1 1 11 11 GLU HG3 H 1 2.16 . . 2 . . . . . . . . 4403 1
125 . 1 1 11 11 GLU C C 13 179.19 . . 1 . . . . . . . . 4403 1
126 . 1 1 11 11 GLU CA C 13 58.89 . . 1 . . . . . . . . 4403 1
127 . 1 1 11 11 GLU CB C 13 29.12 . . 1 . . . . . . . . 4403 1
128 . 1 1 11 11 GLU CG C 13 36.18 . . 1 . . . . . . . . 4403 1
129 . 1 1 11 11 GLU N N 15 116.89 . . 1 . . . . . . . . 4403 1
130 . 1 1 12 12 ARG H H 1 8.15 . . 1 . . . . . . . . 4403 1
131 . 1 1 12 12 ARG HA H 1 4.16 . . 1 . . . . . . . . 4403 1
132 . 1 1 12 12 ARG HB2 H 1 2.25 . . 2 . . . . . . . . 4403 1
133 . 1 1 12 12 ARG HB3 H 1 1.95 . . 2 . . . . . . . . 4403 1
134 . 1 1 12 12 ARG HG2 H 1 1.39 . . 2 . . . . . . . . 4403 1
135 . 1 1 12 12 ARG HG3 H 1 1.87 . . 2 . . . . . . . . 4403 1
136 . 1 1 12 12 ARG HD2 H 1 3.47 . . 2 . . . . . . . . 4403 1
137 . 1 1 12 12 ARG HD3 H 1 2.92 . . 2 . . . . . . . . 4403 1
138 . 1 1 12 12 ARG HE H 1 8.17 . . 1 . . . . . . . . 4403 1
139 . 1 1 12 12 ARG C C 13 177.42 . . 1 . . . . . . . . 4403 1
140 . 1 1 12 12 ARG CA C 13 57.16 . . 1 . . . . . . . . 4403 1
141 . 1 1 12 12 ARG CB C 13 29.37 . . 1 . . . . . . . . 4403 1
142 . 1 1 12 12 ARG CG C 13 25.91 . . 1 . . . . . . . . 4403 1
143 . 1 1 12 12 ARG CD C 13 42.89 . . 1 . . . . . . . . 4403 1
144 . 1 1 12 12 ARG N N 15 121.03 . . 1 . . . . . . . . 4403 1
145 . 1 1 12 12 ARG NE N 15 96.16 . . 1 . . . . . . . . 4403 1
stop_
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|
SHIFTY format example 1: #NUM AA HA CA CB CO N HN
1 K 4.00 55.82 33.22 172.08 0.00 0.00
2 E 4.53 56.02 31.82 176.68 125.77 8.79
3 T 4.41 61.62 71.02 174.68 118.37 8.55
4 A 4.20 55.72 18.12 181.38 123.97 9.03
5 A 4.30 55.52 18.82 180.28 121.47 8.88
6 A 4.21 55.22 18.62 180.98 122.37 8.01
7 K 4.09 60.42 32.12 178.08 122.47 8.78
8 F 4.49 62.02 39.02 177.58 119.77 8.00
9 E 3.74 60.52 29.32 179.08 119.37 7.91
10 R 4.25 59.42 30.32 178.28 120.67 8.35
11 Q 3.82 59.02 29.72 175.58 111.57 8.63
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|
NEF excerpt example: loop_
_nef_sequence.chain_code
_nef_sequence.sequence_code
_nef_sequence.residue_type
_nef_sequence.residue_variant
_nef_sequence.linking
_nef_sequence.cross_linking
A 10 HIS . . .
A 11 MET . . .
A 12 SER . . .
A 13 HIS . . .
A 14 THR . . .
A 15 GLN . . .
A 16 VAL . . .
A 17 ILE . . .
A 18 GLU . . .
A 19 LEU . . .
A 20 GLU . . .
A 21 ARG . . .
A 22 LYS . . .
stop_
loop_
_nef_chemical_shift.chain_code
_nef_chemical_shift.sequence_code
_nef_chemical_shift.residue_type
_nef_chemical_shift.atom_name
_nef_chemical_shift.value
_nef_chemical_shift.value_uncertainty
A 10 HIS C 175.19 0.4
A 10 HIS CA 56.002 0.4
A 10 HIS CB 30.634 0.4
A 10 HIS CD2 119.578 0.4
A 10 HIS HA 4.687 0.02
A 10 HIS HBX 3.106 0.02
A 10 HIS HBY 3.201 0.02
A 10 HIS HD2 7.067 0.02
A 11 MET C 175.775 0.4
A 11 MET CA 55.347 0.4
A 11 MET CB 34.981 0.4
A 11 MET CG 32.805 0.4
A 11 MET H 8.234 0.02
A 11 MET HA 4.659 0.02
A 11 MET HBX 1.835 0.02
A 11 MET HBY 1.996 0.02
A 11 MET HGX 2.386 0.02
A 11 MET HGY 2.484 0.02
A 11 MET N 121.293 0.4
A 12 SER CA 56.516 0.4
A 12 SER CB 65.53 0.4
A 12 SER H 9.36 0.02
A 12 SER HA 4.586 0.02
A 12 SER HBX 3.948 0.02
A 12 SER HBY 4.374 0.02
A 12 SER N 119.618 0.4
A 13 HIS C 176.95 0.4
A 13 HIS CA 59.745 0.4
A 13 HIS CB 29.607 0.4
A 13 HIS CD2 119.52 0.4
A 13 HIS HA 4.375 0.02
A 13 HIS HBX 3.212 0.02
A 13 HIS HBY 3.272 0.02
A 13 HIS HD2 7.121 0.02
A 14 THR C 176.087 0.4
A 14 THR CA 65.624 0.4
A 14 THR CB 68.516 0.4
A 14 THR CG2 21.815 0.4
A 14 THR H 7.917 0.02
A 14 THR HA 3.812 0.02
A 14 THR HB 4.045 0.02
A 14 THR 'HG2#' 1.208 0.02
A 14 THR N 111.332 0.4
A 15 GLN C 176.854 0.4
A 15 GLN CA 59.351 0.4
A 15 GLN CB 28.067 0.4
A 15 GLN CG 35.208 0.4
A 15 GLN H 7.507 0.02
A 15 GLN HA 3.793 0.02
A 15 GLN HBX 1.633 0.02
A 15 GLN HBY 2.504 0.02
A 15 GLN HE21 7.795 0.02
A 15 GLN HE22 6.693 0.02
A 15 GLN HGX 2.298 0.02
A 15 GLN HGY 2.485 0.02
A 15 GLN N 120.358 0.4
A 15 GLN NE2 112.243 0.4
A 16 VAL C 177.405 0.4
A 16 VAL CA 67.297 0.4
A 16 VAL CB 31.488 0.4
A 16 VAL CGX 21.875 0.4
A 16 VAL CGY 23.283 0.4
A 16 VAL H 7.825 0.02
A 16 VAL HA 3.225 0.02
A 16 VAL HB 2.074 0.02
A 16 VAL 'HGX#' 1.014 0.02
A 16 VAL 'HGY#' 1.034 0.02
A 16 VAL N 117.358 0.4
A 17 ILE C 179.13 0.4
A 17 ILE CA 64.32 0.4
A 17 ILE CB 37.267 0.4
A 17 ILE CD1 12.317 0.4
A 17 ILE CG1 28.437 0.4
A 17 ILE CG2 17.207 0.4
A 17 ILE H 8.01 0.02
A 17 ILE HA 3.685 0.02
A 17 ILE HB 1.838 0.02
A 17 ILE 'HD1#' 0.7 0.02
A 17 ILE HG1X 1.083 0.02
A 17 ILE HG1Y 1.376 0.02
A 17 ILE 'HG2#' 0.806 0.02
A 17 ILE N 118.342 0.4
A 18 GLU C 179.73 0.4
A 18 GLU CA 58.414 0.4
A 18 GLU CB 29.574 0.4
A 18 GLU CG 35.247 0.4
A 18 GLU H 7.552 0.02
A 18 GLU HA 4.194 0.02
A 18 GLU HBX 1.995 0.02
A 18 GLU HBY 1.995 0.02
A 18 GLU HGX 2.276 0.02
A 18 GLU HGY 2.407 0.02
A 18 GLU N 119.233 0.4
A 19 LEU C 177.812 0.4
A 19 LEU CA 58.536 0.4
A 19 LEU CB 37.72 0.4
A 19 LEU CDX 24.602 0.4
A 19 LEU CDY 23.51 0.4
A 19 LEU CG 25.696 0.4
A 19 LEU H 7.984 0.02
A 19 LEU HA 3.64 0.02
A 19 LEU HBX -0.755 0.02
A 19 LEU HBY 0.709 0.02
A 19 LEU 'HDX#' -0.28 0.02
A 19 LEU 'HDY#' 0.534 0.02
A 19 LEU HG 1.241 0.02
A 19 LEU N 124.248 0.4
A 20 GLU C 179.873 0.4
A 20 GLU CA 59.068 0.4
A 20 GLU CB 28.888 0.4
A 20 GLU CG 35.401 0.4
A 20 GLU H 8.409 0.02
A 20 GLU HA 4.221 0.02
A 20 GLU HBX 2.04 0.02
A 20 GLU HBY 2.164 0.02
A 20 GLU HGX 2.423 0.02
A 20 GLU HGY 2.463 0.02
A 20 GLU N 118.68 0.4
A 21 ARG C 179.754 0.4
A 21 ARG CA 59.555 0.4
A 21 ARG CB 30.194 0.4
A 21 ARG CD 43.431 0.4
A 21 ARG CG 27.31 0.4
A 21 ARG H 8.311 0.02
A 21 ARG HA 4.071 0.02
A 21 ARG HBX 1.966 0.02
A 21 ARG HBY 1.969 0.02
A 21 ARG HDX 3.2 0.02
A 21 ARG HDY 3.234 0.02
A 21 ARG HGX 1.604 0.02
A 21 ARG HGY 1.859 0.02
A 21 ARG N 121.061 0.4
A 22 LYS C 178.052 0.4
A 22 LYS CA 57.923 0.4
A 22 LYS CB 30.619 0.4
A 22 LYS CD 27.946 0.4
A 22 LYS CE 42.078 0.4
A 22 LYS CG 24.774 0.4
A 22 LYS H 8.03 0.02
A 22 LYS HA 4.351 0.02
A 22 LYS HBX 2.056 0.02
A 22 LYS HBY 2.38 0.02
A 22 LYS HDX 1.819 0.02
A 22 LYS HDY 1.96 0.02
A 22 LYS HEX 2.802 0.02
A 22 LYS HEY 2.95 0.02
A 22 LYS HGX 1.678 0.02
A 22 LYS HGY 1.714 0.02
A 22 LYS N 120.92 0.4
stop_
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