O 15.99940 ; carbonyl oxygen (C=O) OM 15.99940 ; carboxyl oxygen (CO-) OA 15.99940 ; hydroxyl, sugar or ester oxygen OW 15.99940 ; water oxygen N 14.00670 ; peptide nitrogen (N or NH) NT 14.00670 ; terminal nitrogen (NH2) NL 14.00670 ; terminal nitrogen (NH3) NR 14.00670 ; aromatic nitrogen NZ 14.00670 ; Arg NH (NH2) NE 14.00670 ; Arg NE (NH) C 12.01100 ; bare carbon CH1 13.01900 ; aliphatic or sugar CH-group CH2 14.02700 ; aliphatic or sugar CH2-group CH3 15.03500 ; aliphatic CH3-group CH4 16.04300 ; methane CR1 13.01900 ; aromatic CH-group HC 1.00800 ; hydrogen bound to carbon H 1.00800 ; hydrogen not bound to carbon DUM 0.00000 ; dummy atom, no idea what the mass should be. PT3-99 S 32.06000 ; sulfur CU1+ 63.54600 ; copper (charge 1+) CU2+ 63.54600 ; copper (charge 2+) FE 55.84700 ; iron (heme) ZN2+ 65.37000 ; zinc (charge 2+) MG2+ 24.30500 ; magnesium (charge 2+) CA2+ 40.08000 ; calcium (charge 2+) P 30.97380 ; phosphor AR 39.94800 ; argon F 18.99840 ; fluor (non-ionic) CL 35.45300 ; chlorine (non-ionic) BR 79.90400 ; bromine (non-ionic) CMET 15.035 ; CH3-group in methanol (solvent) OMET 15.9994 ; oxygen in methanol (solvent) NA+ 22.9898 ; sodium (charge 1+) CL- 35.45300 ; chlorine (charge 1-) CCHL 12.011 ; carbon in chloroform (solvent) CLCHL 35.453 ; chloride in chloroform (solvent) HCHL 1.008 ; hydrogen in chloroform (solvent) SDMSO 32.06000 ; DMSO Sulphur (solvent) CDMSO 15.03500 ; DMSO Carbon (solvent) ODMSO 15.99940 ; DMSO Oxygen (solvent) CCL4 12.011 ; carbon in carbontetrachloride (solvent) CLCL4 35.453 ; chloride in carbontetrachloride (solvent) SI 28.08 ; silicon MNH3 0 ; Dummy mass in rigid tetraedrical NH3 group MW 0 ; Dummy mass in rigid tyrosine rings IW 0 ; Dummy particle in TIP4P etc. OWT3 15.99940 ; TIP3P WATER OXYGEN OWT4 15.99940 ; TIP4P WATER OXYGEN