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


1.QUA1 Overall Status: Residue type QUA not supported.



1.I2	Overall: Consistent 	Typing: Consistent 	SRO: Consistent 	C Shifts: Consistent 	H Shifts: Consistent 	N Shifts: Indeterminable

	PRTL>>	I 0.94   C 0.05   

	C Shift Assignments>> 	C :: 177.2	 	CA :: 69.2	 	CB :: 41.4	 	CG1 :: 28.0	 	CG2 :: 18.5	 	CD1 :: 14.2	
	Ave C Shift Values>> 	C :: 175.85(1.92) 	CA :: 61.61(2.68) 	CB :: 38.63(2.02) 	CG1 :: 27.71(1.68) 	CG2 :: 17.53(1.36) 	CD1 :: 13.43(1.67)

	H Shift Assignments>> 	HA :: 3.02	 	HB :: 1.82	 	HG12 :: 1.47	 	HG13 :: 1.22	 	HG21 :: 1.00	 	HG22 :: 1.00	
			 	HG23 :: 1.00	 	HD11 :: 0.97	 	HD12 :: 0.97	 	HD13 :: 0.97	
	Ave H Shift Values>> 	H :: 8.28(0.68) 	HA :: 4.18(0.56) 	HB :: 1.78(0.29) 	HG2 :: 0.77(0.27) 	HG12 :: 1.28(0.4) 	HG13 :: 1.19(0.41)
			 	HD1 :: 0.68(0.29)



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

	PRTL>>	A 0.87   C 0.12   

	C Shift Assignments>> 	C :: 171.2	 	CA :: 52.0	 	CB :: 21.9	
	Ave C Shift Values>> 	C :: 177.74(2.13) 	CA :: 53.14(1.98) 	CB :: 19.01(1.83)

	H Shift Assignments>> 	H :: 7.77	 	HA :: 3.87	 	HB1 :: 1.27	 	HB2 :: 1.27	 	HB3 :: 1.27	
	Ave H Shift Values>> 	H :: 8.2(0.6) 	HA :: 4.26(0.44) 	HB :: 1.35(0.26)

	N Shift Assignments>> 	N :: 121.0	
	Ave N Shift Values>> 	N :: 123.23(3.54)



1.DHA4 Overall Status: Residue type DHA not supported.



1.A5	Overall: Consistent 	Typing: Consistent 	SRO: Consistent 	C Shifts: Consistent 	H Shifts: Consistent 	N Shifts: Consistent

	PRTL>>	A 0.53   C 0.4   T 0.06   

	C Shift Assignments>> 	C :: 175.4	 	CA :: 55.1	 	CB :: 21.9	
	Ave C Shift Values>> 	C :: 177.74(2.13) 	CA :: 53.14(1.98) 	CB :: 19.01(1.83)

	H Shift Assignments>> 	H :: 7.13	 	HA :: 4.94	 	HB1 :: 1.56	 	HB2 :: 1.56	 	HB3 :: 1.56	
	Ave H Shift Values>> 	H :: 8.2(0.6) 	HA :: 4.26(0.44) 	HB :: 1.35(0.26)

	N Shift Assignments>> 	N :: 111.9	
	Ave N Shift Values>> 	N :: 123.23(3.54)



1.S6	Overall: Mistyped 	Typing: Mistyped 	SRO: Consistent 	C Shifts: Anomalous 	H Shifts: Suspicious 	N Shifts: Consistent

	PRTL>>	C 0.45   I 0.41   Y 0.12   

	C Shift Assignments>> 	C :: 172.7	 	CA :: 61.5	 	CB :: 36.2(A)	
	Ave C Shift Values>> 	C :: 174.62(1.72) 	CA :: 58.72(2.07) 	CB :: 63.8(1.48)

	H Shift Assignments>> 	H :: 9.77	 	HB2 :: 4.20	 	HB3 :: 2.18(S)	
	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 :: 123.1	
	Ave N Shift Values>> 	N :: 116.28(3.52)



1.T8	Overall: Suspicious 	Typing: Consistent 	SRO: Consistent 	C Shifts: Suspicious 	H Shifts: Suspicious 	N Shifts: Consistent

	PRTL>>	T 0.68   C 0.3   

	C Shift Assignments>> 	C :: 168.3(S)	 	CA :: 58.6	 	CB :: 69.5	 	CG2 :: 22.2	
	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 :: 6.96	 	HA :: 4.48	 	HB :: 1.36(S)	 	HG21 :: 0.98	 	HG22 :: 0.98	 	HG23 :: 0.98	
	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 :: 112.5	
	Ave N Shift Values>> 	N :: 115.42(4.75)



1.DBU9 Overall Status: Residue type DBU not supported.



1.DCY10 Overall Status: Residue type DCY not supported.



1.T13	Overall: Suspicious 	Typing: Consistent 	SRO: Consistent 	C Shifts: Consistent 	H Shifts: Suspicious 	N Shifts: Consistent

	PRTL>>	C 0.91   T 0.05   A 0.03   

	C Shift Assignments>> 	C :: 173.1	 	CA :: 58.7	 	CB :: 74.7	 	CG2 :: 21.7	
	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 :: 8.76	 	HA :: 5.84	 	HB :: 6.49(S)	 	HG21 :: 1.80	 	HG22 :: 1.80	 	HG23 :: 1.80	
	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 :: 110.5	
	Ave N Shift Values>> 	N :: 115.42(4.75)



1.DSN15 Overall Status: Residue type DSN not supported.



1.DHA17 Overall Status: Residue type DHA not supported.



1.DHA18 Overall Status: Residue type DHA not supported.



1.BB97 Overall Status: Residue type BB9 not supported.



1.NH219 Overall Status: Residue type NH2 not supported.



1.TS911 Overall Status: Residue type TS9 not supported.



1.BB912 Overall Status: Residue type BB9 not supported.



1.BB914 Overall Status: Residue type BB9 not supported.



1.BB916 Overall Status: Residue type BB9 not supported.





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

Overall Results:

	      #Consistent:   3      #Clerical:   0      #Suspicious:   2      #Anomalous:   0      #Mistyped:   1      #Indeterminable:   0


Typing Results:

	      #Consistent:   5      #Suspicious:   0      #Mistyped:   1      #Indeterminable:   0


Shift Relative Order (SRO) Results:

	      #Consistent:   6      #Suspicious:   0


C Shift Results:

	      #Consistent:  21      #Duplicate:   0      #Unknown:   0      #Suspicious:   1      #Anomalous:   1


H Shift Results:

	      #Consistent:  32      #Duplicate:   0      #Unknown:   0      #Suspicious:   3      #Anomalous:   0


N Shift Results:

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



Error Summary:

1.S6	Typing: Mistyped
1.S6	CB = 36.2(A),	 Expected = 63.80, Std = 1.4800, ChiSquare = 1.2951e-77
1.S6	HB3 = 2.18(S),	 Expected =  3.85, Std = 0.2700, ChiSquare = 6.2030e-10
1.T8	C = 168.3(S),	 Expected = 174.54, Std = 1.7600, ChiSquare = 3.9194e-04
1.T8	HB = 1.36(S),	 Expected =  4.17, Std = 0.3300, ChiSquare = 1.6637e-17
1.T13	HB = 6.49(S),	 Expected =  4.17, Std = 0.3300, ChiSquare = 2.0609e-12