Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.H1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> H 1 C Shift Assignments>> CA :: 48.922 CB :: 34.957 CD2 :: 115.636 CE1 :: 139.555 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> HA :: 4.213 HB2 :: 3.224 HB3 :: 3.224 HD2 :: 7.085 HE1 :: 8.417 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.R2 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.88 R 0.11 C Shift Assignments>> CA :: 49.593 CB :: 35.927 CG :: 42.388(A) CD :: 42.577 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 :: 8.674 HA :: 4.335 HB2 :: 1.681 HB3 :: 1.681 HG2 :: 1.550 HG3 :: 1.550 HD2 :: 3.116 HD3 :: 3.116 HE :: 7.116 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.F3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> F 0.99 C Shift Assignments>> CA :: 50.341 CB :: 40.705 CD1 :: 131.360 CD2 :: 131.360 CE1 :: 128.625 CE2 :: 128.625 CZ :: 130.706 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.620 HA :: 4.603 HB2 :: 3.048 HB3 :: 2.991 HD1 :: 7.229 HD2 :: 7.229 HE1 :: 7.229 HE2 :: 7.229 HZ :: 7.298 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.L4 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.99 C Shift Assignments>> CA :: 48.744 CB :: 42.405 CG :: 33.567(S) CD1 :: 31.832(A) CD2 :: 32.515(A) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.262 HA :: 4.315 HB2 :: 1.446 HB3 :: 1.446 HG :: 1.489 HD11 :: 0.778 HD12 :: 0.778 HD13 :: 0.778 HD21 :: 0.841 HD22 :: 0.841 HD23 :: 0.841 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.R5 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.99 C Shift Assignments>> CA :: 49.592 CB :: 35.878 CG :: 33.720(S) CD :: 42.585 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 :: 8.294 HA :: 4.190 HB2 :: 1.757 HB3 :: 1.702 HG2 :: 1.591 HG3 :: 1.531 HD2 :: 3.162 HD3 :: 3.162 HE :: 7.179 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.H6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> H 1 C Shift Assignments>> CA :: 48.955 CB :: 34.908 CD2 :: 114.267 CE1 :: 138.183 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.567 HA :: 4.623 HB2 :: 3.225 HB3 :: 3.134 HD2 :: 7.286 HE1 :: 8.562 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.NH27 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 3 #Clerical: 0 #Suspicious: 1 #Anomalous: 1 #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: 23 #Duplicate: 0 #Unknown: 0 #Suspicious: 2 #Anomalous: 3 H Shift Results: #Consistent: 49 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.R2 CG = 42.388(A), Expected = 27.21, Std = 1.2000, ChiSquare = 1.1427e-36 1.L4 Typing: Mistyped 1.L4 CG = 33.567(S), Expected = 26.78, Std = 1.1000, ChiSquare = 6.8290e-10 1.L4 CD1 = 31.832(A), Expected = 24.72, Std = 1.5900, ChiSquare = 7.7146e-06 1.L4 CD2 = 32.515(A), Expected = 24.05, Std = 1.7000, ChiSquare = 6.3778e-07 1.R5 CG = 33.720(S), Expected = 27.21, Std = 1.2000, ChiSquare = 5.7955e-08