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)