1 O 15.99940 ; carbonyl oxygen (C=O)
2 OM 15.99940 ; carboxyl oxygen (CO-)
3 OA 15.99940 ; hydroxyl, sugar or ester oxygen
4 OE 15.99940 ; ether or ester oxygen
5 OW 15.99940 ; water oxygen
6 N 14.00670 ; peptide nitrogen (N or NH)
7 NT 14.00670 ; terminal nitrogen (NH2)
8 NL 14.00670 ; terminal nitrogen (NH3)
9 NR 14.00670 ; aromatic nitrogen
10 NZ 14.00670 ; Arg NH (NH2)
11 NE 14.00670 ; Arg NE (NH)
12 C 12.01100 ; bare carbon
13 CH0 12.0110 ; bare sp3 carbon, 4 bound heavy atoms
14 CH1 13.01900 ; aliphatic or sugar CH-group
15 CH2 14.02700 ; aliphatic or sugar CH2-group
16 CH3 15.03500 ; aliphatic CH3-group
17 CH4 16.04300 ; methane
18 CH2r 14.02700 ; CH2-group in a ring
19 CR1 13.01900 ; aromatic CH-group
20 HC 1.00800 ; hydrogen bound to carbon
21 H 1.00800 ; hydrogen not bound to carbon
22 DUM 0.00000 ; dummy atom, no idea what the mass should be. PT3-99
24 CU1+ 63.54600 ; copper (charge 1+)
25 CU2+ 63.54600 ; copper (charge 2+)
26 FE 55.84700 ; iron (heme)
27 ZN2+ 65.37000 ; zinc (charge 2+)
28 MG2+ 24.30500 ; magnesium (charge 2+)
29 CA2+ 40.08000 ; calcium (charge 2+)
32 F 18.99840 ; fluor (non-ionic)
33 CL 35.45300 ; chlorine (non-ionic)
34 BR 79.90400 ; bromine (non-ionic)
35 CMET 15.035 ; CH3-group in methanol (solvent)
36 OMET 15.9994 ; oxygen in methanol (solvent)
37 NA+ 22.9898 ; sodium (charge 1+)
38 CL- 35.45300 ; chlorine (charge 1-)
39 CCHL 12.011 ; carbon in chloroform (solvent)
40 CLCHL 35.453 ; chloride in chloroform (solvent)
41 HCHL 1.008 ; hydrogen in chloroform (solvent)
42 SDMSO 32.06000 ; DMSO Sulphur (solvent)
43 CDMSO 15.03500 ; DMSO Carbon (solvent)
44 ODMSO 15.99940 ; DMSO Oxygen (solvent)
45 CCL4 12.011 ; carbon in carbontetrachloride (solvent)
46 CLCL4 35.453 ; chloride in carbontetrachloride (solvent)
47 FTFE 18.99840 ; fluor in trifluoroethanol
48 CTFE 12.01100 ; carbon in trifluoroethanol
49 CHTFE 14.0270 ; CH2-group in trifluoroethanol
50 OTFE 15.99940 ; oxygen in trifluoroethanol
51 CUREA 12.01100 ; carbon in urea
52 OUREA 15.99940 ; oxygen in urea
53 NUREA 14.00670 ; nitrogen in urea
55 MNH3 0 ; Dummy mass in rigid tetraedrical NH3 group
56 MW 0 ; Dummy mass in rigid tyrosine rings
57 CH3p 15.03500 ; Polar aliphatic CH3-group