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


1.SUC1 Overall Status: Residue type SUC not supported.



1.CHR2 Overall Status: Residue type CHR not supported.



1.DSN3 Overall Status: Residue type DSN not supported.



1.R4	Overall: Suspicious 	Typing: Consistent 	SRO: Consistent 	C Shifts: Consistent 	H Shifts: Suspicious 	N Shifts: Consistent

	PRTL>>	R 0.54   C 0.4   K 0.05   

	C Shift Assignments>> 	C :: 176.40	 	CA :: 56.06	 	CB :: 30.36	 	CG :: 27.23	 	CD :: 43.40	
	Ave C Shift Values>> 	C :: 176.41(2.03) 	CA :: 56.77(2.31) 	CB :: 30.7(1.83) 	CG :: 27.21(1.2) 	CD :: 43.16(0.88) 	CZ :: 159.97(2.95)

	H Shift Assignments>> 	H :: 8.67	 	HA :: 4.50	 	HB2 :: 1.94	 	HB3 :: 1.94	 	HG2 :: 0.93	 	HG3 :: 1.18	
			 	HD2 :: 2.29(S)	 	HD3 :: 2.77	 	HE :: 6.62	
	Ave H Shift Values>> 	H :: 8.24(0.61) 	HA :: 4.3(0.46) 	HB2 :: 1.79(0.27) 	HB3 :: 1.76(0.28) 	HG2 :: 1.57(0.27) 	HG3 :: 1.54(0.29)
			 	HD2 :: 3.12(0.24) 	HD3 :: 3.1(0.26) 	HE :: 7.4(0.63) 	HH11 :: 6.91(0.46) 	HH12 :: 6.8(0.33) 	HH21 :: 6.81(0.48)
			 	HH22 :: 6.76(0.36)

	N Shift Assignments>> 	N :: 121.30	 	NE :: 84.79	
	Ave N Shift Values>> 	N :: 120.8(3.68) 	NE :: 84.63(1.68) 	NH1 :: 73.82(4.62) 	NH2 :: 73.26(3.32)



1.DSN5 Overall Status: Residue type DSN not supported.



1.FOH6 Overall Status: Residue type FOH not supported.



1.K7	Overall: Anomalous 	Typing: Consistent 	SRO: Consistent 	C Shifts: Consistent 	H Shifts: Unknown 	N Shifts: Anomalous

	PRTL>>	K 0.46   C 0.45   R 0.07   

	C Shift Assignments>> 	C :: 176.62	 	CA :: 56.47	 	CB :: 33.42	 	CG :: 24.33	 	CD :: 30.19	 	CE :: 42.21	
	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)

	H Shift Assignments>> 	H :: 8.41	 	HA :: 4.28	 	HB2 :: 1.76	 	HB3 :: 1.76	 	HG2 :: 1.17	 	HG3 :: 1.30	
			 	HD2 :: 1.51	 	HD3 :: 1.51	 	HE2 :: 3.12	 	HE3 :: 3.37	 	HZ1 :: 8.07(U)	 	HZ2 :: 8.07(U)	
			 	HZ3 :: 8.07(U)	
	Ave H Shift Values>> 	H :: 8.19(0.6) 	HA :: 4.27(0.44) 	HB2 :: 1.78(0.25) 	HB3 :: 1.74(0.27) 	HG2 :: 1.37(0.26) 	HG3 :: 1.35(0.28)
			 	HD2 :: 1.61(0.22) 	HD3 :: 1.6(0.22) 	HE2 :: 2.92(0.19) 	HE3 :: 2.91(0.2) 	HZ :: 7.42(0.67)

	N Shift Assignments>> 	N :: 123.96	 	NZ :: 121.93(A)	
	Ave N Shift Values>> 	N :: 121.05(3.77) 	NZ :: 33.81(2.81)



1.FOH8 Overall Status: Residue type FOH not supported.



1.T9	Overall: Consistent 	Typing: Consistent 	SRO: Consistent 	C Shifts: Consistent 	H Shifts: Consistent 	N Shifts: Consistent

	PRTL>>	T 0.88   C 0.11   

	C Shift Assignments>> 	C :: 175.15	 	CA :: 61.94	 	CB :: 69.44	 	CG2 :: 22.09	
	Ave C Shift Values>> 	C :: 174.54(1.76) 	CA :: 62.22(2.59) 	CB :: 69.73(1.63) 	CG2 :: 21.55(1.11)

	H Shift Assignments>> 	H :: 8.33	 	HA :: 4.19	 	HB :: 4.44	 	HG21 :: 1.22	 	HG22 :: 1.22	 	HG23 :: 1.22	
	Ave H Shift Values>> 	H :: 8.24(0.62) 	HA :: 4.46(0.48) 	HB :: 4.17(0.33) 	HG1 :: 4.92(1.58) 	HG2 :: 1.14(0.23) 	HG21 :: 1.14(0.23)
			 	HG22 :: 1.14(0.23) 	HG23 :: 1.14(0.23)

	N Shift Assignments>> 	N :: 112.04	
	Ave N Shift Values>> 	N :: 115.42(4.75)



1.T10	Overall: Consistent 	Typing: Consistent 	SRO: Consistent 	C Shifts: Consistent 	H Shifts: Consistent 	N Shifts: Consistent

	PRTL>>	T 0.9   C 0.09   

	C Shift Assignments>> 	C :: 174.64	 	CA :: 62.60	 	CB :: 69.06	 	CG2 :: 22.09	
	Ave C Shift Values>> 	C :: 174.54(1.76) 	CA :: 62.22(2.59) 	CB :: 69.73(1.63) 	CG2 :: 21.55(1.11)

	H Shift Assignments>> 	H :: 8.53	 	HA :: 4.09	 	HB :: 4.37	 	HG21 :: 1.22	 	HG22 :: 1.22	 	HG23 :: 1.22	
	Ave H Shift Values>> 	H :: 8.24(0.62) 	HA :: 4.46(0.48) 	HB :: 4.17(0.33) 	HG1 :: 4.92(1.58) 	HG2 :: 1.14(0.23) 	HG21 :: 1.14(0.23)
			 	HG22 :: 1.14(0.23) 	HG23 :: 1.14(0.23)

	N Shift Assignments>> 	N :: 114.64	
	Ave N Shift Values>> 	N :: 115.42(4.75)





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

Overall Results:

	      #Consistent:   2      #Clerical:   0      #Suspicious:   1      #Anomalous:   1      #Mistyped:   0      #Indeterminable:   0


Typing Results:

	      #Consistent:   4      #Suspicious:   0      #Mistyped:   0      #Indeterminable:   0


Shift Relative Order (SRO) Results:

	      #Consistent:   4      #Suspicious:   0


C Shift Results:

	      #Consistent:  19      #Duplicate:   0      #Unknown:   0      #Suspicious:   0      #Anomalous:   0


H Shift Results:

	      #Consistent:  30      #Duplicate:   0      #Unknown:   3      #Suspicious:   1      #Anomalous:   0


N Shift Results:

	      #Consistent:   5      #Duplicate:   0      #Unknown:   0      #Suspicious:   0      #Anomalous:   1



Error Summary:

1.R4	HD2 = 2.29(S),	 Expected =  3.12, Std = 0.2400, ChiSquare = 5.4353e-04
1.K7	HZ1 = 8.07(U)
1.K7	HZ2 = 8.07(U)
1.K7	HZ3 = 8.07(U)
1.K7	NZ = 121.93(A),	 Expected = 33.81, Std = 2.8100, ChiSquare = 0.0000e+00