Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.ACE1 Overall Status: Residue type ACE not supported. 1.D2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.007 HA :: 4.623 HB2 :: 2.794 HB3 :: 2.794 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) 1.E3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.485 HA :: 4.003 HB2 :: 2.054 HB3 :: 2.054 HG2 :: 2.427 HG3 :: 2.427 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.AIB4 Overall Status: Residue type AIB not supported. 1.Q5 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.919 HA :: 3.801 HB3 :: 1.942 HG2 :: 2.276 HG3 :: 2.276 HE21 :: 6.550 HE22 :: 7.267 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.L6 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.808 HA :: 3.794 HB3 :: 1.645 HG :: 1.302 HD11 :: 0.800 HD12 :: 0.800 HD13 :: 0.800 HD21 :: 0.697 HD22 :: 0.697 HD23 :: 0.697 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) 1.S7 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.586 HA :: 3.655 HB3 :: 3.577 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.AIB8 Overall Status: Residue type AIB not supported. 1.Q9 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.352 HA :: 3.530 HB3 :: 1.575 HG3 :: 2.032 HE21 :: 6.055 HE22 :: 6.976 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.DAB10 Overall Status: Residue type DAB not supported. 1.R11 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.558 HA :: 3.990 HB3 :: 1.828 HG3 :: 1.448 HD3 :: 3.042 HE :: 6.984 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.NH212 Overall Status: Residue type NH2 not supported. 2.ACE1 Overall Status: Residue type ACE not supported. 2.D2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.727 HA :: 4.550 HB2 :: 2.715 HB3 :: 2.715 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) 2.L3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.176 HA :: 3.339 HB3 :: 1.423 HG :: 0.471 HD11 :: 0.976 HD12 :: 0.976 HD13 :: 0.976 HD21 :: 0.682 HD22 :: 0.682 HD23 :: 0.682 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) 2.Q4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.256 HA :: 3.295 HB3 :: 1.902 HG3 :: 2.045 HE21 :: 6.494 HE22 :: 7.180 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) 2.Q5 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.983 HA :: 3.684 HB3 :: 1.903 HG3 :: 2.279 HE22 :: 7.267 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) 2.L6 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.633 HA :: 3.538 HB3 :: 1.056 HG :: 0.792 HD11 :: 0.586 HD12 :: 0.586 HD13 :: 0.586 HD21 :: 0.008 HD22 :: 0.008 HD23 :: 0.008 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) 2.H7 Overall: Anomalous Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Anomalous N Shifts: Indeterminable H Shift Assignments>> H :: 6.328 HA :: 2.299(S) HB3 :: 1.481(S) HD1 :: 9.268 HD2 :: -0.456(A) HE1 :: -0.202(A) 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) 2.S8 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.523 HA :: 3.792 HB3 :: 3.739 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) 2.Q9 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.704 HA :: 4.044 HB3 :: 2.050 HG3 :: 2.286 HE21 :: 6.600 HE22 :: 6.980 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) 2.K10 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Unknown N Shifts: Indeterminable H Shift Assignments>> H :: 7.447 HA :: 3.938 HB3 :: 1.636 HG3 :: 1.460 HD3 :: 2.204 HE3 :: 3.167 HZ1 :: 8.499(U) HZ2 :: 8.499(U) HZ3 :: 8.499(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) 2.R11 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.047 HA :: 4.029 HB3 :: 1.824 HG3 :: 1.717 HD3 :: 3.109 HE :: 6.966 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) 2.K12 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.793 HA :: 4.071 HB3 :: 1.939 HG3 :: 1.547 HD3 :: 1.665 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) 2.I13 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.980 HA :: 4.027 HB :: 2.041 HG13 :: 1.706 HG21 :: 1.035 HG22 :: 1.035 HG23 :: 1.035 HD11 :: 0.936 HD12 :: 0.936 HD13 :: 0.936 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) 2.T14 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.969 HA :: 4.407 HB :: 4.329 HG21 :: 1.457 HG22 :: 1.457 HG23 :: 1.457 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) 2.L15 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.981 HA :: 4.418 HB3 :: 1.845 HG :: 1.664 HD11 :: 0.978 HD12 :: 0.978 HD13 :: 0.978 HD21 :: 0.978 HD22 :: 0.978 HD23 :: 0.978 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) 2.NH216 Overall Status: Residue type NH2 not supported. 3.OH1 Overall Status: Residue type OH not supported. 4.DEU1 Overall Status: Residue type DEU not supported. ########################################################################### Overall Results: #Consistent: 19 #Clerical: 1 #Suspicious: 0 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 0 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 21 Shift Relative Order (SRO) Results: #Consistent: 21 #Suspicious: 0 C Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 131 #Duplicate: 0 #Unknown: 3 #Suspicious: 2 #Anomalous: 2 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 2.H7 HA = 2.299(S), Expected = 4.61, Std = 0.4300, ChiSquare = 7.6830e-08 2.H7 HB3 = 1.481(S), Expected = 3.04, Std = 0.3800, ChiSquare = 4.0848e-05 2.H7 HD2 = -0.456(A), Expected = 7.00, Std = 0.4300, ChiSquare = 2.3664e-67 2.H7 HE1 = -0.202(A), Expected = 7.95, Std = 0.4800, ChiSquare = 1.0911e-64 2.K10 HZ1 = 8.499(U) 2.K10 HZ2 = 8.499(U) 2.K10 HZ3 = 8.499(U)