Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.C1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.93 D 0.03 R 0.02 C Shift Assignments>> CA :: 56.588 CB :: 46.287 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.535 HA :: 5.156 HB2 :: 3.029 HB3 :: 2.804 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 121.148 Ave N Shift Values>> N :: 120.17(4.64) 1.T2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.87 C 0.12 C Shift Assignments>> CA :: 61.827 CB :: 70.466 CG2 :: 22.169 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.579 HA :: 4.268 HB :: 4.410 HG21 :: 1.310 HG22 :: 1.310 HG23 :: 1.310 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) N Shift Assignments>> N :: 114.450 Ave N Shift Values>> N :: 115.42(4.75) 1.A3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.98 C 0.01 C Shift Assignments>> CA :: 51.514 CB :: 17.726 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.393 HA :: 4.446 HB1 :: 1.300 HB2 :: 1.300 HB3 :: 1.300 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.905 Ave N Shift Values>> N :: 123.23(3.54) 1.S4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.97 T 0.02 C Shift Assignments>> CA :: 59.139 CB :: 65.420 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.345 HA :: 4.313 HB2 :: 3.797 HB3 :: 3.680 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) N Shift Assignments>> N :: 113.603 Ave N Shift Values>> N :: 116.28(3.52) 1.I5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.78 I 0.17 A 0.04 C Shift Assignments>> CA :: 57.740 CB :: 39.540 CG1 :: 26.883 CD1 :: 16.903 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 :: 8.148 HA :: 4.206 HB :: 1.711 HG12 :: 1.365 HG13 :: 0.965 HD11 :: 0.755 HD12 :: 0.755 HD13 :: 0.755 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 :: 119.455 Ave N Shift Values>> N :: 121.46(4.28) 1.P6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.77 P 0.21 C Shift Assignments>> CA :: 62.183 CB :: 33.053 CG :: 24.702 CD :: 49.951 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 5.012 HB2 :: 2.375 HB3 :: 1.944 HG2 :: 1.870 HG3 :: 1.762 HD2 :: 3.535 HD3 :: 3.437 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.P7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.75 C 0.24 C Shift Assignments>> CA :: 63.335 CB :: 32.422 CG :: 27.212 CD :: 50.623 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.180 HB2 :: 2.357 HB3 :: 1.780 HG2 :: 2.035 HG3 :: 2.035 HD2 :: 3.731 HD3 :: 3.616 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.I8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.7 I 0.29 C Shift Assignments>> CA :: 60.428 CB :: 37.921 CG1 :: 26.754 CD1 :: 17.150 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 :: 7.836 HA :: 4.192 HB :: 1.848 HG12 :: 1.344 HG13 :: 1.041 HD11 :: 0.685 HD12 :: 0.685 HD13 :: 0.685 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 :: 125.291 Ave N Shift Values>> N :: 121.46(4.28) 1.C9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.81 D 0.11 R 0.07 C Shift Assignments>> CA :: 54.997 CB :: 45.985 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.771 HA :: 4.936 HB2 :: 2.876 HB3 :: 2.876 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 126.122 Ave N Shift Values>> N :: 120.17(4.64) 1.H10 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.65 C 0.19 P 0.13 W 0.01 C Shift Assignments>> CA :: 66.352(S) CB :: 29.077 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 :: 8.666 HA :: 4.745 HB2 :: 3.148 HB3 :: 2.994 HD2 :: 7.082 HE1 :: 8.450 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) N Shift Assignments>> N :: 120.810 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.DPN11 Overall Status: Residue type DPN not supported. 1.R12 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Anomalous PRTL>> R 0.57 C 0.42 C Shift Assignments>> CA :: 55.464 CB :: 29.804 CG :: 26.211 CD :: 42.995 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 :: 7.838 HA :: 3.954 HB2 :: 1.264 HB3 :: 0.795(S) HG2 :: 0.602(S) HG3 :: 0.457(S) HD2 :: 2.702 HD3 :: 2.702 HE :: 6.820 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) N Shift Assignments>> N :: 122.057 NE :: 119.932(A) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.W13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.25 H 0.24 R 0.23 C 0.22 I 0.02 C Shift Assignments>> CA :: 57.219 CB :: 29.982 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 7.911 HA :: 4.640 HB2 :: 3.347 HB3 :: 3.256 HD1 :: 7.209 HE1 :: 10.079 HE3 :: 7.641 HZ2 :: 7.413 HZ3 :: 7.086 HH2 :: 7.165 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) N Shift Assignments>> N :: 119.870 NE1 :: 129.110 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.R14 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> R 0.56 C 0.43 C Shift Assignments>> CA :: 56.232 CB :: 29.626 CG :: 26.910 CD :: 43.462 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 :: 8.171 HA :: 4.175 HB2 :: 1.753 HB3 :: 1.646 HG2 :: 1.491 HG3 :: 1.491 HD2 :: 3.046 HD3 :: 3.046 HE :: 7.034 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) N Shift Assignments>> N :: 119.870 NE :: 119.762(A) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) ########################################################################### Overall Results: #Consistent: 10 #Clerical: 0 #Suspicious: 0 #Anomalous: 2 #Mistyped: 1 #Indeterminable: 0 Typing Results: #Consistent: 12 #Suspicious: 0 #Mistyped: 1 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 13 #Suspicious: 0 C Shift Results: #Consistent: 38 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 H Shift Results: #Consistent: 84 #Duplicate: 0 #Unknown: 0 #Suspicious: 3 #Anomalous: 0 N Shift Results: #Consistent: 12 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 2 Error Summary: 1.H10 Typing: Mistyped 1.H10 CA = 66.352(S), Expected = 56.52, Std = 2.3100, ChiSquare = 2.0786e-05 1.R12 HB3 = 0.795(S), Expected = 1.76, Std = 0.2800, ChiSquare = 5.6805e-04 1.R12 HG2 = 0.602(S), Expected = 1.57, Std = 0.2700, ChiSquare = 3.3684e-04 1.R12 HG3 = 0.457(S), Expected = 1.54, Std = 0.2900, ChiSquare = 1.8810e-04 1.R12 NE = 119.932(A), Expected = 84.63, Std = 1.6800, ChiSquare = 0.0000e+00 1.R14 NE = 119.762(A), Expected = 84.63, Std = 1.6800, ChiSquare = 0.0000e+00