diff --git a/winnow/configs/residues.yaml b/winnow/configs/residues.yaml index 415f6f1..25cad98 100644 --- a/winnow/configs/residues.yaml +++ b/winnow/configs/residues.yaml @@ -24,21 +24,122 @@ residue_masses: "R": 156.101111 "Y": 163.063329 "W": 186.079313 + "U": 150.953633 + "O": 237.147727 # Modifications - "M[UNIMOD:35]": 147.035400 # Oxidation + "K[UNIMOD:1]": 170.105528 + "K[UNIMOD:3]": 354.172561 "C[UNIMOD:4]": 160.030649 # Carboxyamidomethylation - "N[UNIMOD:7]": 115.026943 # Deamidation "Q[UNIMOD:7]": 129.042594 # Deamidation "R[UNIMOD:7]": 157.085127 # Arginine citrullination - "P[UNIMOD:35]": 113.047679 # Proline hydroxylation + "N[UNIMOD:7]": 115.026943 # Deamidation "S[UNIMOD:21]": 166.998028 # Phosphorylation + 79.966 "T[UNIMOD:21]": 181.01367 # Phosphorylation + 79.966 "Y[UNIMOD:21]": 243.029329 # Phosphorylation + 79.966 - "C[UNIMOD:312]": 222.013284 # Cysteinylation - "E[UNIMOD:27]": 111.032028 # Glu -> pyro-Glu - "Q[UNIMOD:28]": 111.032029 # Gln -> pyro-Gln + "E[UNIMOD:27]": 111.032028 # Glu -> pyro-Glu + "Q[UNIMOD:28]": 111.032029 # Gln -> pyro-Gln + "K[UNIMOD:34]": 142.110613 + "R[UNIMOD:34]": 170.116761 + "M[UNIMOD:35]": 147.035400 # Oxidation + "P[UNIMOD:35]": 113.047679 # Proline hydroxylation + "K[UNIMOD:36]": 156.126263 + "R[UNIMOD:36]": 184.132411 + "K[UNIMOD:37]": 170.141913 + "N[UNIMOD:43]": 317.122300 + "K[UNIMOD:58]": 184.121178 + "K[UNIMOD:64]": 228.111007 + "K[UNIMOD:121]": 242.137890 + "K[UNIMOD:122]": 156.089878 + "N[UNIMOD:137]": 1330.465790 + "N[UNIMOD:148]": 682.254496 + "N[UNIMOD:159]": 1006.360143 + "R[UNIMOD:188]": 162.121240 + "K[UNIMOD:214]": 272.197026 + "K[UNIMOD:259]": 136.109162 + "R[UNIMOD:267]": 166.109380 + "Y[UNIMOD:275]": 192.053493 + "N[UNIMOD:305]": 1558.576797 + "N[UNIMOD:307]": 1720.629620 + "N[UNIMOD:308]": 1882.682444 + "N[UNIMOD:309]": 1412.518888 + "N[UNIMOD:310]": 1574.571711 + "N[UNIMOD:311]": 1736.624535 + "C[UNIMOD:312]": 222.013284 # Cysteinylation + "K[UNIMOD:481]": 132.120070 + "K[UNIMOD:737]": 357.257895 + "S[UNIMOD:737]": 316.194960 + "K[UNIMOD:747]": 214.095357 + "K[UNIMOD:1289]": 198.136828 + "K[UNIMOD:1363]": 196.121178 + "N[UNIMOD:1408]": 2318.815368 + "N[UNIMOD:1409]": 2027.719952 + "N[UNIMOD:1410]": 2173.777860 + "N[UNIMOD:1452]": 1168.412966 + "N[UNIMOD:1462]": 1476.523699 + "N[UNIMOD:1465]": 1492.518613 + "N[UNIMOD:1467]": 1517.550248 + "N[UNIMOD:1468]": 1533.545162 + "N[UNIMOD:1477]": 1638.576522 + "N[UNIMOD:1480]": 1654.571437 + "N[UNIMOD:1481]": 1663.608157 + "N[UNIMOD:1484]": 1679.603071 + "N[UNIMOD:1487]": 1695.597986 + "N[UNIMOD:1488]": 1703.614305 + "N[UNIMOD:1496]": 1777.651084 + "N[UNIMOD:1500]": 1800.629346 + "N[UNIMOD:1504]": 1816.624260 + "N[UNIMOD:1506]": 1824.640579 + "N[UNIMOD:1509]": 1841.655895 + "N[UNIMOD:1510]": 1849.672213 + "N[UNIMOD:1511]": 1850.692615 + "N[UNIMOD:1519]": 1923.708993 + "N[UNIMOD:1529]": 1970.698488 + "N[UNIMOD:1531]": 1978.677084 + "N[UNIMOD:1532]": 1980.730457 + "N[UNIMOD:1534]": 1986.693402 + "N[UNIMOD:1537]": 2003.708718 + "N[UNIMOD:1540]": 2021.757006 + "N[UNIMOD:1541]": 2028.740353 + "N[UNIMOD:1547]": 2044.735267 + "N[UNIMOD:1549]": 2060.730182 + "N[UNIMOD:1551]": 2068.746501 + "N[UNIMOD:1555]": 2085.761816 + "N[UNIMOD:1559]": 2101.756731 + "N[UNIMOD:1562]": 2110.793451 + "N[UNIMOD:1722]": 1647.613242 + "N[UNIMOD:1746]": 1907.714078 + "N[UNIMOD:1761]": 1152.418052 + "N[UNIMOD:1763]": 1209.439515 + "N[UNIMOD:1766]": 1314.470875 + "N[UNIMOD:1768]": 1355.497424 + "N[UNIMOD:1769]": 1371.492339 + "N[UNIMOD:1771]": 1501.555333 + "N[UNIMOD:1772]": 1615.598261 + "N[UNIMOD:1773]": 1662.587755 + "N[UNIMOD:1775]": 1761.656169 + "N[UNIMOD:1776]": 1818.677633 + "N[UNIMOD:1777]": 1865.667128 + "N[UNIMOD:1778]": 1866.687529 + "N[UNIMOD:1779]": 1898.677358 + "N[UNIMOD:1780]": 1939.703908 + "N[UNIMOD:1781]": 1964.735542 + "N[UNIMOD:1782]": 2011.725037 + "N[UNIMOD:1783]": 2012.745438 + "N[UNIMOD:1784]": 2052.751586 + "N[UNIMOD:1785]": 2069.766902 + "N[UNIMOD:1840]": 2206.788091 + "K[UNIMOD:1848]": 242.126657 + "K[UNIMOD:1849]": 214.131742 + "N[UNIMOD:1963]": 1962.682169 + "N[UNIMOD:1964]": 1994.709721 + "K[UNIMOD:2016]": 432.302109 + "N[UNIMOD:2028]": 2975.042981 + "N[UNIMOD:2029]": 2466.888927 # Terminal modifications "[UNIMOD:1]": 42.010565 # Acetylation "[UNIMOD:5]": 43.005814 # Carbamylation + "[UNIMOD:214]": 144.102063 "[UNIMOD:385]": -17.026549 # NH3 loss + "[UNIMOD:737]": 229.162932 + "[UNIMOD:2016]": 304.207146 "(+25.98)": 25.980265 # Carbamylation & NH3 loss (legacy notation)