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


1.4FU7 Overall Status: Residue type 4FU not supported.



1.4G625 Overall Status: Residue type 4G6 not supported.



1.T2	Overall: Consistent 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Consistent 	N Shifts: Indeterminable


	H Shift Assignments>> 	HA :: 4.354	 	HB :: 3.814	 	HG21 :: 1.201	 	HG22 :: 1.201	 	HG23 :: 1.201	
	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)



1.E3	Overall: Consistent 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Consistent 	N Shifts: Indeterminable


	H Shift Assignments>> 	H :: 8.513	 	HA :: 4.322	 	HB2 :: 1.646	 	HB3 :: 1.372	 	HG2 :: 2.822	 	HG3 :: 2.822	
	Ave H Shift Values>> 	H :: 8.33(0.59) 	HA :: 4.25(0.41) 	HB2 :: 2.02(0.21) 	HB3 :: 1.99(0.23) 	HG2 :: 2.27(0.21) 	HG3 :: 2.25(0.22)



1.I4	Overall: Consistent 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Consistent 	N Shifts: Indeterminable


	H Shift Assignments>> 	H :: 8.621	 	HA :: 4.526	 	HB :: 2.093	 	HG12 :: 1.276	 	HG13 :: 1.089	 	HG21 :: 0.907	
			 	HG22 :: 0.907	 	HG23 :: 0.907	
	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.R5	Overall: Consistent 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Consistent 	N Shifts: Indeterminable


	H Shift Assignments>> 	H :: 8.693	 	HA :: 4.609	 	HB2 :: 1.756	 	HB3 :: 1.756	 	HG2 :: 1.542	 	HG3 :: 1.542	
			 	HD2 :: 3.079	 	HD3 :: 3.079	 	HE :: 7.215	
	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)



1.V6	Overall: Consistent 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Consistent 	N Shifts: Indeterminable


	H Shift Assignments>> 	H :: 8.375	 	HA :: 4.373	 	HG11 :: 0.865	 	HG12 :: 0.865	 	HG13 :: 0.865	 	HG21 :: 0.865	
			 	HG22 :: 0.865	 	HG23 :: 0.865	
	Ave H Shift Values>> 	H :: 8.29(0.67) 	HA :: 4.19(0.58) 	HB :: 1.98(0.32) 	HG1 :: 0.83(0.26) 	HG2 :: 0.8(0.28)



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


	H Shift Assignments>> 	H :: 8.197	 	HA2 :: 4.031	 	HA3 :: 3.837	
	Ave H Shift Values>> 	H :: 8.33(0.65) 	HA2 :: 3.97(0.37) 	HA3 :: 3.9(0.37)



1.V9	Overall: Consistent 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Consistent 	N Shifts: Indeterminable


	H Shift Assignments>> 	H :: 8.123	 	HA :: 4.213	 	HB :: 2.186	 	HG11 :: 0.947	 	HG12 :: 0.947	 	HG13 :: 0.947	
			 	HG21 :: 0.947	 	HG22 :: 0.947	 	HG23 :: 0.947	
	Ave H Shift Values>> 	H :: 8.29(0.67) 	HA :: 4.19(0.58) 	HB :: 1.98(0.32) 	HG1 :: 0.83(0.26) 	HG2 :: 0.8(0.28)



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


	H Shift Assignments>> 	H :: 8.680	 	HA :: 4.805	 	HB :: 4.019	 	HG21 :: 1.081	 	HG22 :: 1.081	 	HG23 :: 1.081	
	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)



1.I11	Overall: Consistent 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Consistent 	N Shifts: Indeterminable


	H Shift Assignments>> 	H :: 8.812	 	HA :: 4.360	 	HB :: 1.786	 	HG21 :: 0.816	 	HG22 :: 0.816	 	HG23 :: 0.816	
	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.R12	Overall: Consistent 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Consistent 	N Shifts: Indeterminable


	H Shift Assignments>> 	H :: 8.549	 	HA :: 4.385	 	HB2 :: 1.778	 	HB3 :: 1.778	 	HG2 :: 1.541	 	HG3 :: 1.541	
			 	HD2 :: 3.127	 	HD3 :: 3.127	 	HE :: 7.250	 	HH11 :: 7.114	 	HH12 :: 7.114	 	HH21 :: 7.114	
			 	HH22 :: 7.114	
	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)



1.M13	Overall: Consistent 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Consistent 	N Shifts: Indeterminable


	H Shift Assignments>> 	H :: 8.848	 	HA :: 4.551	 	HB2 :: 2.085	 	HB3 :: 1.898	 	HG2 :: 2.314	 	HG3 :: 2.314	
	Ave H Shift Values>> 	H :: 8.26(0.6) 	HA :: 4.41(0.48) 	HB2 :: 2.03(0.34) 	HB3 :: 1.99(0.34) 	HG2 :: 2.42(0.35) 	HG3 :: 2.39(0.38)
			 	HE :: 1.89(0.46)



1.R14	Overall: Consistent 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Consistent 	N Shifts: Indeterminable


	H Shift Assignments>> 	H :: 8.359	 	HA :: 4.201	 	HB2 :: 1.155	 	HB3 :: 1.155	 	HG2 :: 1.468	 	HG3 :: 1.468	
			 	HD2 :: 2.829	 	HD3 :: 2.829	 	HE :: 7.542	
	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)



1.DAL15 Overall Status: Residue type DAL not supported.



1.S16	Overall: Consistent 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Consistent 	N Shifts: Indeterminable


	H Shift Assignments>> 	H :: 8.407	 	HA :: 4.336	 	HB2 :: 3.792	 	HB3 :: 3.792	
	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)



1.H17	Overall: Consistent 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Consistent 	N Shifts: Indeterminable


	H Shift Assignments>> 	H :: 8.657	 	HA :: 4.666	 	HB2 :: 3.308	 	HB3 :: 3.203	 	HD2 :: 7.271	 	HE1 :: 8.566	
	Ave H Shift Values>> 	H :: 8.24(0.68) 	HA :: 4.61(0.43) 	HB2 :: 3.1(0.36) 	HB3 :: 3.04(0.38) 	HD1 :: 8.68(2.62) 	HD2 :: 7(0.43)
			 	HE1 :: 7.95(0.48) 	HE2 :: 9.64(2.6)



1.DAL18 Overall Status: Residue type DAL not supported.



1.F19	Overall: Consistent 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Consistent 	N Shifts: Indeterminable


	H Shift Assignments>> 	H :: 8.317	 	HA :: 4.777	 	HB2 :: 3.088	 	HB3 :: 2.880	 	HD1 :: 7.301	 	HD2 :: 7.301	
			 	HE1 :: 7.752	 	HE2 :: 7.752	 	HZ :: 7.611	
	Ave H Shift Values>> 	H :: 8.36(0.72) 	HA :: 4.63(0.57) 	HB2 :: 3(0.37) 	HB3 :: 2.93(0.4) 	HD1 :: 7.06(0.31) 	HD2 :: 7.06(0.31)
			 	HE1 :: 7.08(0.31) 	HE2 :: 7.08(0.32) 	HZ :: 7(0.42)



1.W20	Overall: Consistent 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Consistent 	N Shifts: Indeterminable


	H Shift Assignments>> 	H :: 8.450	 	HA :: 4.726	 	HB2 :: 3.111	 	HB3 :: 2.911	 	HD1 :: 7.107	 	HE1 :: 10.085	
			 	HE3 :: 7.560	 	HZ2 :: 7.045	 	HZ3 :: 7.166	 	HH2 :: 7.425	
	Ave H Shift Values>> 	H :: 8.29(0.79) 	HA :: 4.68(0.53) 	HB2 :: 3.19(0.35) 	HB3 :: 3.12(0.36) 	HD1 :: 7.14(0.36) 	HE1 :: 10.08(0.66)
			 	HE3 :: 7.31(0.41) 	HZ2 :: 7.28(0.33) 	HZ3 :: 6.86(0.4) 	HH2 :: 6.98(0.39)



1.V21	Overall: Consistent 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Consistent 	N Shifts: Indeterminable


	H Shift Assignments>> 	H :: 8.284	 	HA :: 4.090	 	HB :: 1.927	 	HG11 :: 0.869	 	HG12 :: 0.869	 	HG13 :: 0.869	
			 	HG21 :: 0.869	 	HG22 :: 0.869	 	HG23 :: 0.869	
	Ave H Shift Values>> 	H :: 8.29(0.67) 	HA :: 4.19(0.58) 	HB :: 1.98(0.32) 	HG1 :: 0.83(0.26) 	HG2 :: 0.8(0.28)



1.NH21 Overall Status: Residue type NH2 not supported.



1.Q22	Overall: Suspicious 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Suspicious 	N Shifts: Indeterminable


	H Shift Assignments>> 	H :: 8.579	 	HA :: 4.319	 	HB2 :: 2.240	 	HB3 :: 1.947	 	HG2 :: 3.366(S)	 	HG3 :: 3.366(S)	
			 	HE21 :: 7.187	 	HE22 :: 7.858	
	Ave H Shift Values>> 	H :: 8.22(0.59) 	HA :: 4.27(0.44) 	HB2 :: 2.05(0.25) 	HB3 :: 2.02(0.28) 	HG2 :: 2.32(0.27) 	HG3 :: 2.29(0.29)
			 	HE21 :: 7.24(0.45) 	HE22 :: 7.02(0.44)



1.V23	Overall: Consistent 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Consistent 	N Shifts: Indeterminable


	H Shift Assignments>> 	H :: 7.985	 	HA :: 4.402	 	HB :: 1.948	 	HG11 :: 0.834	 	HG12 :: 0.834	 	HG13 :: 0.834	
			 	HG21 :: 0.834	 	HG22 :: 0.834	 	HG23 :: 0.834	
	Ave H Shift Values>> 	H :: 8.29(0.67) 	HA :: 4.19(0.58) 	HB :: 1.98(0.32) 	HG1 :: 0.83(0.26) 	HG2 :: 0.8(0.28)



1.DPR24 Overall Status: Residue type DPR not supported.



1.K26	Overall: Clerical 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Unknown 	N Shifts: Indeterminable


	H Shift Assignments>> 	H :: 8.620	 	HA :: 4.477	 	HB2 :: 2.429	 	HB3 :: 2.013	 	HG2 :: 1.515	 	HG3 :: 1.515	
			 	HD2 :: 1.757	 	HD3 :: 1.757	 	HE2 :: 3.013	 	HE3 :: 3.013	 	HZ1 :: 7.637(U)	 	HZ2 :: 7.637(U)	
			 	HZ3 :: 7.637(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)



1.E27	Overall: Consistent 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Consistent 	N Shifts: Indeterminable


	H Shift Assignments>> 	H :: 8.555	 	HA :: 4.514	
	Ave H Shift Values>> 	H :: 8.33(0.59) 	HA :: 4.25(0.41) 	HB2 :: 2.02(0.21) 	HB3 :: 1.99(0.23) 	HG2 :: 2.27(0.21) 	HG3 :: 2.25(0.22)



1.F28	Overall: Consistent 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Consistent 	N Shifts: Indeterminable


	H Shift Assignments>> 	H :: 8.489	 	HA :: 4.540	 	HB2 :: 2.989	 	HB3 :: 2.989	 	HD1 :: 6.495	 	HD2 :: 6.495	
			 	HE1 :: 7.252	 	HE2 :: 7.252	 	HZ :: 7.047	
	Ave H Shift Values>> 	H :: 8.36(0.72) 	HA :: 4.63(0.57) 	HB2 :: 3(0.37) 	HB3 :: 2.93(0.4) 	HD1 :: 7.06(0.31) 	HD2 :: 7.06(0.31)
			 	HE1 :: 7.08(0.31) 	HE2 :: 7.08(0.32) 	HZ :: 7(0.42)



1.K29	Overall: Consistent 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Consistent 	N Shifts: Indeterminable


	H Shift Assignments>> 	H :: 8.576	 	HA :: 4.467	 	HB2 :: 1.845	 	HB3 :: 1.845	 	HG2 :: 1.417	 	HG3 :: 1.417	
			 	HD2 :: 1.730	 	HD3 :: 1.534	 	HE2 :: 3.017	 	HE3 :: 3.017	
	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)



1.H30	Overall: Consistent 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Consistent 	N Shifts: Indeterminable


	H Shift Assignments>> 	H :: 8.441	 	HA :: 4.908	 	HB2 :: 3.091	 	HB3 :: 2.959	 	HD2 :: 7.128	 	HE1 :: 8.513	
	Ave H Shift Values>> 	H :: 8.24(0.68) 	HA :: 4.61(0.43) 	HB2 :: 3.1(0.36) 	HB3 :: 3.04(0.38) 	HD1 :: 8.68(2.62) 	HD2 :: 7(0.43)
			 	HE1 :: 7.95(0.48) 	HE2 :: 9.64(2.6)



1.ACE31 Overall Status: Residue type ACE not supported.





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

Overall Results:

	      #Consistent:  22      #Clerical:   1      #Suspicious:   1      #Anomalous:   0      #Mistyped:   0      #Indeterminable:   0


Typing Results:

	      #Consistent:   0      #Suspicious:   0      #Mistyped:   0      #Indeterminable:  24


Shift Relative Order (SRO) Results:

	      #Consistent:  24      #Suspicious:   0


C Shift Results:

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


H Shift Results:

	      #Consistent: 178      #Duplicate:   0      #Unknown:   3      #Suspicious:   2      #Anomalous:   0


N Shift Results:

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



Error Summary:

1.Q22	HG2 = 3.366(S),	 Expected =  2.32, Std = 0.2700, ChiSquare = 1.0703e-04
1.Q22	HG3 = 3.366(S),	 Expected =  2.29, Std = 0.2900, ChiSquare = 2.0698e-04
1.K26	HZ1 = 7.637(U)
1.K26	HZ2 = 7.637(U)
1.K26	HZ3 = 7.637(U)