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File Format Requirements and Examples

CSI 3.0 accepts three main formats: BMRB NMR-STAR versions 2.1 and 3.1, or SHIFTY format. For both of the NMR-STAR formats, you can submit either an entire NMR-STAR file, or a subset with only (1) the main sequence table, and (2) the chemical shifts table. CSI 3.0 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 and NMR-STAR 3.1 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_

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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