Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.52 G 0.35 D 0.08 K 0.02 I 0.01 C Shift Assignments>> CA :: 43.871 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 3.994 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.I2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> CA :: 64.393 CB :: 38.464 CG2 :: 17.885 CD1 :: 13.983 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>> H :: 8.76425 HA :: 3.9145 HB :: 1.8905 HG12 :: 1.307 HD11 :: 0.9635 HD12 :: 0.9635 HD13 :: 0.9635 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) N Shift Assignments>> N :: 119.835 Ave N Shift Values>> N :: 121.46(4.28) 1.L3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.99 C Shift Assignments>> CA :: 58.396 CB :: 40.9465 CG :: 27.459 CD1 :: 24.624 CD2 :: 24.197 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 :: 8.062375 HA :: 4.07036363636 HB2 :: 1.71725 HG :: 1.346875 HD11 :: 0.94075 HD12 :: 0.94075 HD13 :: 0.94075 HD21 :: 0.921 HD22 :: 0.921 HD23 :: 0.921 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) N Shift Assignments>> N :: 118.913 Ave N Shift Values>> N :: 121.86(3.9) 1.D4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.34 D 0.27 I 0.22 L 0.14 C Shift Assignments>> CA :: 56.611 CB :: 38.477 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 7.7815 HA :: 4.317 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) N Shift Assignments>> N :: 120.172 Ave N Shift Values>> N :: 120.65(3.86) 1.A5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.98 C Shift Assignments>> CA :: 53.573 CB :: 18.699 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.84275 HA :: 4.1915 HB1 :: 1.51225 HB2 :: 1.51225 HB3 :: 1.51225 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.979 Ave N Shift Values>> N :: 123.23(3.54) 1.I6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> CA :: 65.341 CB :: 37.857 CG1 :: 29.222 CG2 :: 17.641 CD1 :: 13.692 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>> H :: 8.177 HA :: 3.65271428571 HB :: 2.00816666667 HG12 :: 1.114 HG21 :: 0.971375 HG22 :: 0.971375 HG23 :: 0.971375 HD11 :: 1.357 HD12 :: 1.357 HD13 :: 1.357 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) N Shift Assignments>> N :: 117.946 Ave N Shift Values>> N :: 121.46(4.28) 1.K7 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> K 0.93 G 0.06 C Shift Assignments>> CA :: 60.496 CB :: 32.402 CG :: 26.19 CD :: 27.423 CE :: 42.206 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.20175 HA :: 3.849375 HB2 :: 1.8235 HG2 :: 1.6597 HD2 :: 1.8905 HE2 :: 1.314(S) HZ1 :: 7.444(U) HZ2 :: 7.444(U) HZ3 :: 7.444(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) N Shift Assignments>> N :: 119.3045 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) SRO Rule Breaks>> (HE2 > HB2 : 0.9970) (HE2 > HG2 : 0.9988) (HE2 > HD2 : 0.9981) 1.A8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.91 I 0.07 C Shift Assignments>> CA :: 55.142 CB :: 18.267 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.7475 HA :: 4.10425 HB1 :: 1.5385 HB2 :: 1.5385 HB3 :: 1.5385 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.284 Ave N Shift Values>> N :: 123.23(3.54) 1.I9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> CA :: 64.761 CB :: 38.317 CD1 :: 13.025 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>> H :: 8.08633333333 HA :: 3.74185714286 HB :: 1.8718 HG12 :: 0.9135 HD11 :: 0.876 HD12 :: 0.876 HD13 :: 0.876 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) N Shift Assignments>> N :: 117.189 Ave N Shift Values>> N :: 121.46(4.28) 1.A10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.92 I 0.05 L 0.01 C Shift Assignments>> CA :: 55.231 CB :: 18.897 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.37325 HA :: 3.964 HB1 :: 1.4555 HB2 :: 1.4555 HB3 :: 1.4555 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.042 Ave N Shift Values>> N :: 123.23(3.54) 1.K11 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Anomalous PRTL>> L 0.81 K 0.18 C Shift Assignments>> CA :: 58.684 CB :: 29.129 CG :: 25.1565 CD :: 26.178 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.9466 HA :: 4.01636363636 HB2 :: 1.913 HG2 :: 1.50466666667 HZ1 :: 7.522(U) HZ2 :: 7.522(U) HZ3 :: 7.522(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) N Shift Assignments>> N :: 119.038 NZ :: 120.641(A) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.97 I 0.01 C Shift Assignments>> CA :: 54.035 CB :: 18.593 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.80375 HA :: 4.1755 HB1 :: 1.49475 HB2 :: 1.49475 HB3 :: 1.49475 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 117.36 Ave N Shift Values>> N :: 123.23(3.54) 1.A13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.92 I 0.05 L 0.02 C Shift Assignments>> CA :: 55.316 CB :: 19.104 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.051 HA :: 4.22775 HB1 :: 1.41125 HB2 :: 1.41125 HB3 :: 1.41125 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.217 Ave N Shift Values>> N :: 123.23(3.54) 1.G14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.89 L 0.09 C Shift Assignments>> CA :: 45.343 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 3.888 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.991 Ave N Shift Values>> N :: 109.67(3.87) 1.NH215 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 12 #Clerical: 0 #Suspicious: 1 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 14 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 13 #Suspicious: 1 C Shift Results: #Consistent: 40 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 72 #Duplicate: 0 #Unknown: 6 #Suspicious: 1 #Anomalous: 0 N Shift Results: #Consistent: 13 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 1 Error Summary: 1.K7 HE2 = 1.314(S), Expected = 2.92, Std = 0.1900, ChiSquare = 2.8481e-17 1.K7 HZ1 = 7.444(U) 1.K7 HZ2 = 7.444(U) 1.K7 HZ3 = 7.444(U) 1.K7 SRO Rule Break>> HE2 > HB2 : 0.997029997029997 1.K7 SRO Rule Break>> HE2 > HG2 : 0.998788612961841 1.K7 SRO Rule Break>> HE2 > HD2 : 0.998085513720485 1.K11 HZ1 = 7.522(U) 1.K11 HZ2 = 7.522(U) 1.K11 HZ3 = 7.522(U) 1.K11 NZ = 120.641(A), Expected = 33.81, Std = 2.8100, ChiSquare = 0.0000e+00