Assignment Validation Software (AVS)
(c) Hunter Moseley and Gaetano Montelione, 2004


1.F1	Overall: Anomalous 	Typing: Consistent 	SRO: Consistent 	C Shifts: Consistent 	H Shifts: Indeterminable 	N Shifts: Anomalous

	PRTL>>	F 0.99   

	C Shift Assignments>> 	C :: 172.0	 	CA :: 58.5	 	CB :: 39.7	 	CG :: 140.2	 	CD1 :: 132.0	 	CD2 :: 132.0	
			 	CE1 :: 132.0	 	CE2 :: 132.0	 	CZ :: 132.0	
	Ave C Shift Values>> 	C :: 175.42(1.99) 	CA :: 58.08(2.57) 	CB :: 39.99(2.09) 	CG :: 138.41(2.04) 	CD1 :: 131.58(1.18) 	CD2 :: 131.63(1.12)
			 	CE1 :: 130.71(1.3) 	CE2 :: 130.76(1.13) 	CZ :: 129.21(1.43)

	N Shift Assignments>> 	N :: 40.9(A)	
	Ave N Shift Values>> 	N :: 120.45(4.18)



1.DLE2 Overall Status: Residue type DLE not supported.



1.DLY3 Overall Status: Residue type DLY not supported.



1.S4	Overall: Consistent 	Typing: Consistent 	SRO: Consistent 	C Shifts: Consistent 	H Shifts: Consistent 	N Shifts: Consistent

	PRTL>>	S 1   

	C Shift Assignments>> 	C :: 176.6	 	CA :: 61.3	 	CB :: 65.9	
	Ave C Shift Values>> 	C :: 174.62(1.72) 	CA :: 58.72(2.07) 	CB :: 63.8(1.48)

	H Shift Assignments>> 	H :: 9.9	
	Ave H Shift Values>> 	H :: 8.28(0.59) 	HA :: 4.48(0.4) 	HB2 :: 3.88(0.25) 	HB3 :: 3.85(0.27) 	HG :: 5.36(1.03)

	N Shift Assignments>> 	N :: 113.8	
	Ave N Shift Values>> 	N :: 116.28(3.52)



1.HYN5 Overall Status: Residue type HYN not supported.



1.A6	Overall: Consistent 	Typing: Consistent 	SRO: Consistent 	C Shifts: Consistent 	H Shifts: Consistent 	N Shifts: Consistent

	PRTL>>	M 0.79   A 0.2   

	C Shift Assignments>> 	C :: 179.6	 	CA :: 55.9	 	CB :: 17.4	
	Ave C Shift Values>> 	C :: 177.74(2.13) 	CA :: 53.14(1.98) 	CB :: 19.01(1.83)

	H Shift Assignments>> 	H :: 8.2	
	Ave H Shift Values>> 	H :: 8.2(0.6) 	HA :: 4.26(0.44) 	HB :: 1.35(0.26)

	N Shift Assignments>> 	N :: 125.9	
	Ave N Shift Values>> 	N :: 123.23(3.54)



1.L7	Overall: Consistent 	Typing: Consistent 	SRO: Consistent 	C Shifts: Consistent 	H Shifts: Consistent 	N Shifts: Consistent

	PRTL>>	L 0.94   G 0.04   K 0.01   

	C Shift Assignments>> 	C :: 177.6	 	CA :: 59.5	 	CB :: 42.2	 	CG :: 27.6	 	CD1 :: 26.1	 	CD2 :: 25.1	
	Ave C Shift Values>> 	C :: 176.99(1.98) 	CA :: 55.62(2.13) 	CB :: 42.31(1.88) 	CG :: 26.78(1.1) 	CD1 :: 24.72(1.59) 	CD2 :: 24.05(1.7)

	H Shift Assignments>> 	H :: 9.9	
	Ave H Shift Values>> 	H :: 8.23(0.65) 	HA :: 4.32(0.47) 	HB2 :: 1.61(0.34) 	HB3 :: 1.52(0.36) 	HG :: 1.51(0.33) 	HD1 :: 0.75(0.28)
			 	HD2 :: 0.73(0.29)

	N Shift Assignments>> 	N :: 121.2	
	Ave N Shift Values>> 	N :: 121.86(3.9)



1.L8	Overall: Consistent 	Typing: Consistent 	SRO: Consistent 	C Shifts: Consistent 	H Shifts: Consistent 	N Shifts: Consistent

	PRTL>>	L 0.72   A 0.27   

	C Shift Assignments>> 	C :: 171.2	 	CA :: 53.1	 	CB :: 40.9	 	CG :: 27.0	 	CD1 :: 22.9	 	CD2 :: 27.0	
	Ave C Shift Values>> 	C :: 176.99(1.98) 	CA :: 55.62(2.13) 	CB :: 42.31(1.88) 	CG :: 26.78(1.1) 	CD1 :: 24.72(1.59) 	CD2 :: 24.05(1.7)

	H Shift Assignments>> 	H :: 8.7	
	Ave H Shift Values>> 	H :: 8.23(0.65) 	HA :: 4.32(0.47) 	HB2 :: 1.61(0.34) 	HB3 :: 1.52(0.36) 	HG :: 1.51(0.33) 	HD1 :: 0.75(0.28)
			 	HD2 :: 0.73(0.29)

	N Shift Assignments>> 	N :: 112.9	
	Ave N Shift Values>> 	N :: 121.86(3.9)



2.A1	Overall: Consistent 	Typing: Consistent 	SRO: Consistent 	C Shifts: Consistent 	H Shifts: Indeterminable 	N Shifts: Indeterminable

	PRTL>>	A 0.87   M 0.09   L 0.03   

	C Shift Assignments>> 	C :: 176.9	 	CA :: 53.5	 	CB :: 20.0	
	Ave C Shift Values>> 	C :: 177.74(2.13) 	CA :: 53.14(1.98) 	CB :: 19.01(1.83)



2.DGL2 Overall Status: Residue type DGL not supported.



2.K3	Overall: Consistent 	Typing: Consistent 	SRO: Consistent 	C Shifts: Consistent 	H Shifts: Indeterminable 	N Shifts: Indeterminable

	PRTL>>	K 0.98   

	C Shift Assignments>> 	CA :: 56.5	 	CB :: 32.8	 	CG :: 24.5	 	CD :: 28.8	 	CE :: 41.9	
	Ave C Shift Values>> 	C :: 176.64(2) 	CA :: 56.95(2.2) 	CB :: 32.79(1.78) 	CG :: 24.89(1.13) 	CD :: 28.96(1.08) 	CE :: 41.89(0.82)



2.A4	Overall: Consistent 	Typing: Consistent 	SRO: Consistent 	C Shifts: Consistent 	H Shifts: Indeterminable 	N Shifts: Indeterminable

	PRTL>>	A 0.9   M 0.08   

	C Shift Assignments>> 	CA :: 52.2	 	CB :: 19.2	
	Ave C Shift Values>> 	C :: 177.74(2.13) 	CA :: 53.14(1.98) 	CB :: 19.01(1.83)



2.A5	Overall: Consistent 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Indeterminable 	N Shifts: Indeterminable




2.MUB6 Overall Status: Residue type MUB not supported.



2.NAG7 Overall Status: Residue type NAG not supported.





###########################################################################

Overall Results:

	      #Consistent:   8      #Clerical:   0      #Suspicious:   0      #Anomalous:   1      #Mistyped:   0      #Indeterminable:   0


Typing Results:

	      #Consistent:   8      #Suspicious:   0      #Mistyped:   0      #Indeterminable:   1


Shift Relative Order (SRO) Results:

	      #Consistent:   9      #Suspicious:   0


C Shift Results:

	      #Consistent:  37      #Duplicate:   0      #Unknown:   0      #Suspicious:   0      #Anomalous:   0


H Shift Results:

	      #Consistent:   4      #Duplicate:   0      #Unknown:   0      #Suspicious:   0      #Anomalous:   0


N Shift Results:

	      #Consistent:   4      #Duplicate:   0      #Unknown:   0      #Suspicious:   0      #Anomalous:   1



Error Summary:

1.F1	N = 40.9(A),	 Expected = 120.45, Std = 4.1800, ChiSquare = 9.4252e-81