Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.F2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.56 F 0.42 HN Overlap>> 1.F9 1.F9 C Shift Assignments>> CA :: 56.952 CB :: 36.509 CD1 :: 131.429 CD2 :: 131.429 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 :: 8.970 HA :: 4.763 HB2 :: 2.597 HB3 :: 2.718 HD1 :: 7.086 HD2 :: 7.086 HE1 :: 7.175 HE2 :: 7.175 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) N Shift Assignments>> N :: 127.488 Ave N Shift Values>> N :: 120.45(4.18) 1.R3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.56 C 0.38 G 0.04 C Shift Assignments>> CA :: 55.377 CB :: 30.757 CG :: 26.728 CD :: 43.014 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 :: 8.300 HA :: 4.062 HB2 :: 1.473 HG2 :: 1.184 HG3 :: 1.331 HD2 :: 2.979 HD3 :: 2.763 HE :: 6.796 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.S4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 63.330 CB :: 64.155 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.569 HA :: 4.527 HB2 :: 3.640 HB3 :: 3.547 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 :: 114.691 Ave N Shift Values>> N :: 116.28(3.52) 1.P5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.96 P 0.03 C Shift Assignments>> CA :: 62.667 CB :: 34.185 CG :: 24.023 CD :: 50.161 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>> HB2 :: 2.049 HB3 :: 2.181 HG2 :: 1.883 HG3 :: 2.025 HD2 :: 3.650 HD3 :: 3.495 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.C6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.76 C 0.12 F 0.1 C Shift Assignments>> CA :: 51.754 CB :: 40.507 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.403 HA :: 4.388 HB2 :: 2.587 HB3 :: 3.211 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 :: 117.940 Ave N Shift Values>> N :: 120.17(4.64) 1.P7 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Suspicious N Shifts: Indeterminable PRTL>> C 0.99 C Shift Assignments>> CA :: 63.314 CB :: 33.852 CG :: 22.564(S) CD :: 49.613 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 :: 4.327 HB2 :: 1.771 HB3 :: 1.520 HG2 :: 0.037(S) HG3 :: 1.270 HD2 :: 3.160 HD3 :: 2.982 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.P8 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Suspicious N Shifts: Indeterminable PRTL>> C 0.99 C Shift Assignments>> CA :: 63.526 CB :: 33.923 CG :: 22.908(S) CD :: 49.798 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 :: 4.400 HB2 :: 1.657 HB3 :: 1.848 HG2 :: 0.411(S) HG3 :: 1.422 HD2 :: 3.180 HD3 :: 3.235 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.F9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.84 F 0.15 HN Overlap>> 1.F2 1.F2 C Shift Assignments>> CA :: 56.942 CB :: 36.500 CD1 :: 129.813 CD2 :: 129.813 CE1 :: 129.802 CE2 :: 129.802 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 :: 8.951 HA :: 4.763 HB2 :: 2.916 HB3 :: 2.788 HD1 :: 7.215 HD2 :: 7.215 HE1 :: 7.130 HE2 :: 7.130 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) N Shift Assignments>> N :: 127.489 Ave N Shift Values>> N :: 120.45(4.18) 1.C10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 R 0.1 C 0.06 F 0.02 C Shift Assignments>> CA :: 54.078 CB :: 44.784 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.701 HA :: 4.595 HB2 :: 2.741 HB3 :: 3.152 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 :: 119.246 Ave N Shift Values>> N :: 120.17(4.64) 1.NH211 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 8 #Clerical: 0 #Suspicious: 2 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 9 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 10 #Suspicious: 0 C Shift Results: #Consistent: 30 #Duplicate: 0 #Unknown: 0 #Suspicious: 2 #Anomalous: 0 H Shift Results: #Consistent: 54 #Duplicate: 0 #Unknown: 0 #Suspicious: 2 #Anomalous: 0 N Shift Results: #Consistent: 5 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.P7 CG = 22.564(S), Expected = 27.17, Std = 1.0900, ChiSquare = 2.3821e-05 1.P7 HG2 = 0.037(S), Expected = 1.93, Std = 0.3100, ChiSquare = 1.0187e-09 1.P8 CG = 22.908(S), Expected = 27.17, Std = 1.0900, ChiSquare = 9.2261e-05 1.P8 HG2 = 0.411(S), Expected = 1.93, Std = 0.3100, ChiSquare = 9.5837e-07