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


1.P1	Overall: Consistent 	Typing: Consistent 	SRO: Consistent 	C Shifts: Consistent 	H Shifts: Consistent 	N Shifts: Indeterminable

	PRTL>>	P 0.71   C 0.28   

	C Shift Assignments>> 	CA :: 62.422	 	CB :: 32.568	 	CG :: 26.537	 	CD :: 49.482	
	Ave C Shift Values>> 	C :: 176.7(1.69) 	CA :: 63.3(1.64) 	CB :: 31.81(1.54) 	CG :: 27.14(1.18) 	CD :: 50.28(1.04)

	H Shift Assignments>> 	HA :: 4.319	 	HB2 :: 2.018	 	HB3 :: 2.431	 	HG2 :: 2.023	 	HG3 :: 2.023	 	HD2 :: 3.368	
			 	HD3 :: 3.408	
	Ave H Shift Values>> 	HA :: 4.41(0.36) 	HB2 :: 2.05(0.39) 	HB3 :: 2.05(0.39) 	HG2 :: 1.93(0.36) 	HG3 :: 1.92(0.37) 	HD2 :: 3.64(0.36)
			 	HD3 :: 3.63(0.4)



1.F2	Overall: Consistent 	Typing: Consistent 	SRO: Consistent 	C Shifts: Consistent 	H Shifts: Consistent 	N Shifts: Indeterminable

	PRTL>>	F 0.57   C 0.42   

	C Shift Assignments>> 	CA :: 57.945	 	CB :: 39.727	 	CD1 :: 132.022	 	CD2 :: 132.022	 	CE1 :: 131.533	 	CE2 :: 131.533	
			 	CZ :: 130.002	
	Ave C Shift Values>> 	C :: 175.49(2.13) 	CA :: 58.25(2.73) 	CB :: 39.95(2.04) 	CG :: 138.35(1.12) 	CD1 :: 131.38(1.38) 	CD2 :: 131.33(1.48)
			 	CE1 :: 130.48(1.29) 	CE2 :: 130.6(0.97) 	CZ :: 129.11(1.68)

	H Shift Assignments>> 	H :: 8.725	 	HA :: 4.678	 	HB2 :: 3.044	 	HB3 :: 3.118	 	HD1 :: 7.258	 	HD2 :: 7.258	
			 	HZ :: 7.303	
	Ave H Shift Values>> 	H :: 8.42(0.74) 	HA :: 4.62(0.58) 	HB2 :: 2.99(0.37) 	HB3 :: 2.97(0.38) 	HD1 :: 6.91(0.82) 	HD2 :: 6.89(0.86)
			 	HE1 :: 6.95(0.82) 	HE2 :: 6.94(0.86) 	HZ :: 6.92(0.8)



1.A3	Overall: Consistent 	Typing: Consistent 	SRO: Consistent 	C Shifts: Consistent 	H Shifts: Consistent 	N Shifts: Indeterminable

	PRTL>>	A 0.96   C 0.03   

	C Shift Assignments>> 	CA :: 52.733	 	CB :: 18.91	
	Ave C Shift Values>> 	C :: 177.8(2.18) 	CA :: 53.16(2.06) 	CB :: 18.9(1.85)

	H Shift Assignments>> 	H :: 8.489	 	HA :: 4.279	 	HB1 :: 1.331	 	HB2 :: 1.331	 	HB3 :: 1.331	
	Ave H Shift Values>> 	H :: 8.2(0.6) 	HA :: 4.26(0.42) 	HB :: 1.38(0.25)



1.D4	Overall: Consistent 	Typing: Consistent 	SRO: Consistent 	C Shifts: Consistent 	H Shifts: Consistent 	N Shifts: Indeterminable

	PRTL>>	F 0.38   C 0.27   D 0.12   I 0.1   K 0.07   N 0.03   

	C Shift Assignments>> 	CA :: 57.57	 	CB :: 40.022	
	Ave C Shift Values>> 	C :: 176.41(1.77) 	CA :: 54.52(2.1) 	CB :: 40.7(1.67) 	CG :: 178.41(1.84)

	H Shift Assignments>> 	H :: 8.275	 	HA :: 4.739	 	HB2 :: 2.693	 	HB3 :: 2.435	
	Ave H Shift Values>> 	H :: 8.33(0.57) 	HA :: 4.61(0.31) 	HB2 :: 2.74(0.29) 	HB3 :: 2.7(0.29)



1.S5	Overall: Consistent 	Typing: Consistent 	SRO: Consistent 	C Shifts: Consistent 	H Shifts: Consistent 	N Shifts: Indeterminable

	PRTL>>	S 0.99   

	C Shift Assignments>> 	CA :: 62.148	 	CB :: 63.031	
	Ave C Shift Values>> 	C :: 174.53(1.73) 	CA :: 58.57(2.12) 	CB :: 63.8(1.57)

	H Shift Assignments>> 	H :: 8.056	 	HA :: 4.1	 	HB2 :: 3.843	 	HB3 :: 3.913	
	Ave H Shift Values>> 	H :: 8.29(0.62) 	HA :: 4.51(0.43) 	HB2 :: 3.88(0.29) 	HB3 :: 3.87(0.31) 	HG :: 5.33(1.16)



1.I6	Overall: Anomalous 	Typing: Suspicious 	SRO: Suspicious 	C Shifts: Anomalous 	H Shifts: Consistent 	N Shifts: Indeterminable

	PRTL>>	C 0.99   

	C Shift Assignments>> 	CA :: 60.584	 	CB :: 38.149	 	CG1 :: 18.123(S)	 	CG2 :: 28.095(A)	 	CD1 :: 13.929	
	Ave C Shift Values>> 	C :: 175.82(1.95) 	CA :: 61.59(2.78) 	CB :: 38.58(2.09) 	CG1 :: 27.65(2.32) 	CG2 :: 17.36(1.6) 	CD1 :: 13.41(1.91)

	H Shift Assignments>> 	H :: 7.869	 	HA :: 4.101	 	HB :: 2.034	 	HG12 :: 1.028	 	HG13 :: 1.028	 	HG21 :: 1.53	
			 	HG22 :: 1.53	 	HG23 :: 1.53	 	HD11 :: 0.997	 	HD12 :: 0.997	 	HD13 :: 0.997	
	Ave H Shift Values>> 	H :: 8.26(0.71) 	HA :: 4.2(0.56) 	HB :: 1.8(0.31) 	HG2 :: 0.8(0.29) 	HG12 :: 1.3(0.4) 	HG13 :: 1.24(0.4)
			 	HD1 :: 0.7(0.3)

	SRO Rule Breaks>>  	(CG1 > CG2 : 0.9944)


1.D7	Overall: Consistent 	Typing: Consistent 	SRO: Consistent 	C Shifts: Consistent 	H Shifts: Consistent 	N Shifts: Indeterminable

	PRTL>>	D 0.3   N 0.3   C 0.2   F 0.15   I 0.01   K 0.01   

	C Shift Assignments>> 	CA :: 54.567	 	CB :: 39.472	
	Ave C Shift Values>> 	C :: 176.41(1.77) 	CA :: 54.52(2.1) 	CB :: 40.7(1.67) 	CG :: 178.41(1.84)

	H Shift Assignments>> 	H :: 7.351	 	HA :: 4.327	 	HB2 :: 2.691	 	HB3 :: 2.739	
	Ave H Shift Values>> 	H :: 8.33(0.57) 	HA :: 4.61(0.31) 	HB2 :: 2.74(0.29) 	HB3 :: 2.7(0.29)



1.G8	Overall: Consistent 	Typing: Consistent 	SRO: Consistent 	C Shifts: Consistent 	H Shifts: Consistent 	N Shifts: Indeterminable

	PRTL>>	G 0.87   C 0.09   R 0.02   

	C Shift Assignments>> 	CA :: 45.547	
	Ave C Shift Values>> 	C :: 174.04(1.94) 	CA :: 45.33(1.42)

	H Shift Assignments>> 	H :: 7.973	 	HA2 :: 3.864	 	HA3 :: 3.953	
	Ave H Shift Values>> 	H :: 8.34(0.74) 	HA2 :: 3.95(0.4) 	HA3 :: 3.93(0.4)



1.R9	Overall: Consistent 	Typing: Consistent 	SRO: Consistent 	C Shifts: Consistent 	H Shifts: Consistent 	N Shifts: Indeterminable

	PRTL>>	R 0.44   C 0.37   K 0.09   G 0.08   

	C Shift Assignments>> 	CA :: 56.257	 	CB :: 30.797	 	CG :: 27.055	 	CD :: 43.512	
	Ave C Shift Values>> 	C :: 176.49(2.16) 	CA :: 56.95(2.41) 	CB :: 30.66(1.77) 	CG :: 27.31(1.65) 	CD :: 43.1(1.1) 	CZ :: 159.01(0.87)

	H Shift Assignments>> 	H :: 7.883	 	HA :: 4.278	 	HB2 :: 1.746	 	HB3 :: 1.803	 	HG2 :: 1.574	 	HG3 :: 1.574	
			 	HD2 :: 3.158	 	HD3 :: 3.158	 	HH11 :: 7.022	 	HH12 :: 7.022	 	HH21 :: 6.975	 	HH22 :: 6.975	
	Ave H Shift Values>> 	H :: 8.24(0.6) 	HA :: 4.27(0.44) 	HB2 :: 1.79(0.28) 	HB3 :: 1.78(0.28) 	HG2 :: 1.58(0.27) 	HG3 :: 1.58(0.27)
			 	HD2 :: 3.13(0.23) 	HD3 :: 3.13(0.22) 	HE :: 7.32(0.52) 	HH11 :: 6.74(0.31) 	HH12 :: 6.75(0.32) 	HH21 :: 6.72(0.32)
			 	HH22 :: 6.72(0.33)



1.K10	Overall: Clerical 	Typing: Consistent 	SRO: Consistent 	C Shifts: Consistent 	H Shifts: Unknown 	N Shifts: Indeterminable

	PRTL>>	K 0.41   C 0.39   R 0.18   G 0.01   

	C Shift Assignments>> 	CA :: 56.457	 	CB :: 33.098	 	CG :: 24.724	 	CD :: 29.089	 	CE :: 42.221	
	Ave C Shift Values>> 	C :: 176.46(2.05) 	CA :: 56.84(2.25) 	CB :: 32.83(1.88) 	CG :: 24.91(1.31) 	CD :: 28.78(1.39) 	CE :: 41.78(0.98)

	H Shift Assignments>> 	H :: 8.213	 	HA :: 4.243	 	HB2 :: 1.666	 	HB3 :: 1.666	 	HG2 :: 1.265	 	HG3 :: 1.332	
			 	HD2 :: 1.619	 	HD3 :: 1.619	 	HE2 :: 2.95	 	HE3 :: 2.95	 	HZ1 :: 7.507(U)	 	HZ2 :: 7.507(U)	
			 	HZ3 :: 7.507(U)	
	Ave H Shift Values>> 	H :: 8.22(0.64) 	HA :: 4.28(0.45) 	HB2 :: 1.79(0.25) 	HB3 :: 1.78(0.26) 	HG2 :: 1.38(0.27) 	HG3 :: 1.37(0.29)
			 	HD2 :: 1.61(0.25) 	HD3 :: 1.61(0.25) 	HE2 :: 2.93(0.2) 	HE3 :: 2.93(0.2) 	HZ :: 7.52(0.36)



1.F11	Overall: Consistent 	Typing: Consistent 	SRO: Consistent 	C Shifts: Consistent 	H Shifts: Consistent 	N Shifts: Indeterminable

	PRTL>>	F 1   

	C Shift Assignments>> 	CA :: 57.654	 	CD1 :: 132.022	 	CD2 :: 132.022	 	CE1 :: 131.533	 	CE2 :: 131.533	 	CZ :: 130.002	
	Ave C Shift Values>> 	C :: 175.49(2.13) 	CA :: 58.25(2.73) 	CB :: 39.95(2.04) 	CG :: 138.35(1.12) 	CD1 :: 131.38(1.38) 	CD2 :: 131.33(1.48)
			 	CE1 :: 130.48(1.29) 	CE2 :: 130.6(0.97) 	CZ :: 129.11(1.68)

	H Shift Assignments>> 	H :: 8.239	 	HA :: 4.612	 	HB2 :: 3.014	 	HB3 :: 3.15	 	HD1 :: 7.263	 	HD2 :: 7.263	
			 	HE1 :: 7.309	 	HE2 :: 7.309	 	HZ :: 7.303	
	Ave H Shift Values>> 	H :: 8.42(0.74) 	HA :: 4.62(0.58) 	HB2 :: 2.99(0.37) 	HB3 :: 2.97(0.38) 	HD1 :: 6.91(0.82) 	HD2 :: 6.89(0.86)
			 	HE1 :: 6.95(0.82) 	HE2 :: 6.94(0.86) 	HZ :: 6.92(0.8)



1.A12	Overall: Consistent 	Typing: Consistent 	SRO: Consistent 	C Shifts: Consistent 	H Shifts: Consistent 	N Shifts: Indeterminable

	PRTL>>	A 0.96   C 0.03   

	C Shift Assignments>> 	CA :: 52.338	 	CB :: 19.568	
	Ave C Shift Values>> 	C :: 177.8(2.18) 	CA :: 53.16(2.06) 	CB :: 18.9(1.85)

	H Shift Assignments>> 	H :: 8.209	 	HA :: 4.253	 	HB1 :: 1.34	 	HB2 :: 1.34	 	HB3 :: 1.34	
	Ave H Shift Values>> 	H :: 8.2(0.6) 	HA :: 4.26(0.42) 	HB :: 1.38(0.25)



1.NH213 Overall Status: Residue type NH2 not supported.



2.RH31 Overall Status: Residue type RH3 not supported.



3.ACT1 Overall Status: Residue type ACT not supported.





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

Overall Results:

	      #Consistent:  10      #Clerical:   1      #Suspicious:   0      #Anomalous:   1      #Mistyped:   0      #Indeterminable:   0


Typing Results:

	      #Consistent:  11      #Suspicious:   1      #Mistyped:   0      #Indeterminable:   0


Shift Relative Order (SRO) Results:

	      #Consistent:  11      #Suspicious:   1


C Shift Results:

	      #Consistent:  40      #Duplicate:   0      #Unknown:   0      #Suspicious:   1      #Anomalous:   1


H Shift Results:

	      #Consistent:  81      #Duplicate:   0      #Unknown:   3      #Suspicious:   0      #Anomalous:   0


N Shift Results:

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



Error Summary:

1.I6	Typing: Suspicious
1.I6	CG1 = 18.123(S),	 Expected = 27.65, Std = 2.3200, ChiSquare = 4.0176e-05
1.I6	CG2 = 28.095(A),	 Expected = 17.36, Std = 1.6000, ChiSquare = 1.9546e-11
1.I6	SRO Rule Break>>  CG1 > CG2 : 0.99435736677116
1.K10	HZ1 = 7.507(U)
1.K10	HZ2 = 7.507(U)
1.K10	HZ3 = 7.507(U)