Ghost/Chemical_shift.py
def calculate_shift(self):
		'''This function predicts chemical shifts of all residues according to pKa values of all titratable groups'''
		
		delta_CS={}
		for residue in self.residues:
			delta_CS[residue]={}
			diel=self.diel_low
			while diel <= self.diel_high:
				delta_CS[residue][diel]={}
				for ph in range(len(self.ph_values)):
					delta=0.00
					for titgroup in self.titgroups:
						if self.dict_CS[diel][residue][titgroup]!=(0.00 or None):
							if (titgroup[-3:]=='HIS') or (titgroup[-5:]=='NTERM') or (titgroup[-3:]=='LYS') or (titgroup[-3:]=='ARG'):
								delta+=(self.dict_CS[diel][residue][titgroup])/(1+10**(self.ph_values[ph]-self.exper_pKa[titgroup]))
							else:
								delta+=(self.dict_CS[diel][residue][titgroup])/(1+10**(self.exper_pKa[titgroup]-self.ph_values[ph]))
						else:
							pass
					delta_CS[residue][diel][ph]=delta
				diel+=self.diel_increment
		
		self.delta_CS=delta_CS
This function predicts chemical shifts of all residues according to pKa values of all titratable groups
This function predicts chemical shifts of all residues according to pKa values of all titratable groups
This function predicts chemical shifts of all residues according to pKa values of all titratable groups
def calculate_shift(self):
		delta_CS={}
		for residue in self.residues:
			delta_CS[residue]={}
			diel=self.diel_low
			while diel <= self.diel_high:
				delta_CS[residue][diel]={}
				for ph in range(len(self.ph_values)):
					delta=0.00
					for titgroup in self.titgroups:
						if self.dict_CS[diel][residue][titgroup]!=(0.00 or None):
							if (titgroup[-3:]=='HIS') or (titgroup[-5:]=='NTERM') or (titgroup[-3:]=='LYS') or (titgroup[-3:]=='ARG'):
								delta+=(self.dict_CS[diel][residue][titgroup])/(1+10**(self.ph_values[ph]-self.exper_pKa[titgroup]))
							else:
								delta+=(self.dict_CS[diel][residue][titgroup])/(1+10**(self.exper_pKa[titgroup]-self.ph_values[ph]))
						else:
							pass
					delta_CS[residue][diel][ph]=delta
				diel+=self.diel_increment
		self.delta_CS=delta_CS
def calculate_shift ( self ) : delta_CS = { } for residue in self . residues : delta_CS [ residue ] = { } diel = self . diel_low while diel <= self . diel_high : delta_CS [ residue ] [ diel ] = { } for ph in range ( len ( self . ph_values ) ) : delta = 0.00 for titgroup in self . titgroups : if self . dict_CS [ diel ] [ residue ] [ titgroup ] != ( 0.00 or None ) : if ( titgroup [ - 3 : ] == 'HIS' ) or ( titgroup [ - 5 : ] == 'NTERM' ) or ( titgroup [ - 3 : ] == 'LYS' ) or ( titgroup [ - 3 : ] == 'ARG' ) : delta += ( self . dict_CS [ diel ] [ residue ] [ titgroup ] ) / ( 1 + 10 ** ( self . ph_values [ ph ] - self . exper_pKa [ titgroup ] ) ) else : delta += ( self . dict_CS [ diel ] [ residue ] [ titgroup ] ) / ( 1 + 10 ** ( self . exper_pKa [ titgroup ] - self . ph_values [ ph ] ) ) else : pass delta_CS [ residue ] [ diel ] [ ph ] = delta diel += self . diel_increment self . delta_CS = delta_CS
This function predicts chemical shifts of all residues according to pKa values of all titratable groups
This function predicts chemical shifts of all residues according to pKa values of all titratable groups
'''This function predicts chemical shifts of all residues according to pKa values of all titratable groups'''
self