Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.ACE1 Overall Status: Residue type ACE not supported. 1.D2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.29 K 0.27 D 0.2 F 0.13 C 0.06 N 0.02 C Shift Assignments>> CA :: 55.895 CB :: 41.944 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 :: 7.935 HA :: 4.539 HB2 :: 2.730 HB3 :: 2.771 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 :: 126.491 Ave N Shift Values>> N :: 120.65(3.86) 1.V3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.92 C 0.07 C Shift Assignments>> CA :: 66.246 CB :: 32.539 CG1 :: 20.832 CG2 :: 21.287 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.810 HA :: 3.736 HB :: 1.993 HG11 :: 0.814 HG12 :: 0.814 HG13 :: 0.814 HG21 :: 0.902 HG22 :: 0.902 HG23 :: 0.902 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 118.591 Ave N Shift Values>> N :: 121.14(4.54) 1.F4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.69 C 0.3 C Shift Assignments>> CA :: 61.702 CB :: 39.309 CG :: 139.296 CD1 :: 132.147 CD2 :: 132.147 CE1 :: 132.011 CE2 :: 132.011 CZ :: 130.561 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 :: 7.616 HA :: 4.317 HB2 :: 3.180 HB3 :: 3.183 HD1 :: 7.232 HD2 :: 7.232 HE1 :: 7.300 HE2 :: 7.300 HZ :: 7.249 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 :: 120.894 Ave N Shift Values>> N :: 120.45(4.18) 1.M5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.64 M 0.33 E 0.01 C Shift Assignments>> CA :: 58.770 CB :: 32.687 CG :: 33.121 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 8.072 HA :: 4.224 HB2 :: 2.187 HB3 :: 2.120 HG2 :: 2.636 HG3 :: 2.732 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 118.663 Ave N Shift Values>> N :: 120.09(3.57) 1.K6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.93 K 0.06 C Shift Assignments>> CA :: 59.361 CB :: 33.024 CD :: 26.278 CE :: 42.867 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 :: 8.150 HA :: 3.969 HB2 :: 1.851 HB3 :: 1.929 HG2 :: 1.572 HG3 :: 1.629 HD2 :: 1.390 HD3 :: 1.390 HE2 :: 2.927 HE3 :: 2.927 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 :: 121.005 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K7 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Anomalous PRTL>> F 0.29 K 0.29 L 0.19 C 0.16 D 0.04 C Shift Assignments>> CA :: 59.024 CE :: 42.664 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 :: 8.024 HA :: 4.175 HB2 :: 1.853 HB3 :: 1.853 HG2 :: 1.596 HG3 :: 1.682 HD2 :: 1.357 HD3 :: 1.183 HE2 :: 2.566 HE3 :: 3.685(S) HZ1 :: 7.372(U) HZ2 :: 7.372(U) HZ3 :: 7.372(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 :: 120.463 NZ :: 120.153(A) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.67 L 0.32 C Shift Assignments>> CA :: 60.595 CB :: 42.650 CG :: 27.705 CD1 :: 24.660 CD2 :: 24.657 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 :: 8.419 HA :: 3.972 HB2 :: 1.613 HB3 :: 1.660 HD11 :: 0.869 HD12 :: 0.869 HD13 :: 0.869 HD21 :: 0.866 HD22 :: 0.866 HD23 :: 0.866 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 :: 121.319 Ave N Shift Values>> N :: 121.86(3.9) 1.S9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 62.471 CB :: 63.784 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.910 HA :: 4.092 HB2 :: 3.954 HB3 :: 4.006 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 :: 112.151 Ave N Shift Values>> N :: 116.28(3.52) 1.K10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.59 K 0.4 C Shift Assignments>> CA :: 59.081 CB :: 33.423 CG :: 25.358 CD :: 29.729 CE :: 42.890 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 :: 7.836 HA :: 4.172 HB2 :: 1.939 HB3 :: 1.939 HG2 :: 1.520 HG3 :: 1.520 HD2 :: 1.683 HD3 :: 1.719 HE2 :: 3.013 HE3 :: 3.013 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 :: 122.568 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.24 N 0.23 D 0.21 C 0.17 L 0.1 E 0.01 M 0.01 C Shift Assignments>> CA :: 55.566 CB :: 39.102 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 :: 8.614 HA :: 4.628 HB2 :: 2.691 HB3 :: 2.847 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 :: 118.250 Ave N Shift Values>> N :: 120.65(3.86) 1.K12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 K 0.45 C Shift Assignments>> C :: 180.255 CA :: 57.444 CB :: 33.423 CG :: 25.358 CD :: 29.729 CE :: 42.903 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 :: 8.027 HA :: 4.277 HB2 :: 1.928 HB3 :: 1.928 HG2 :: 1.515 HG3 :: 1.515 HD2 :: 1.700 HD3 :: 1.698 HE2 :: 3.004 HE3 :: 3.004 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 :: 121.678 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.NH213 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 10 #Clerical: 0 #Suspicious: 0 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 11 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 11 #Suspicious: 0 C Shift Results: #Consistent: 43 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 85 #Duplicate: 0 #Unknown: 3 #Suspicious: 1 #Anomalous: 0 N Shift Results: #Consistent: 11 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 1 Error Summary: 1.K7 HE3 = 3.685(S), Expected = 2.91, Std = 0.2000, ChiSquare = 1.0662e-04 1.K7 HZ1 = 7.372(U) 1.K7 HZ2 = 7.372(U) 1.K7 HZ3 = 7.372(U) 1.K7 NZ = 120.153(A), Expected = 33.81, Std = 2.8100, ChiSquare = 0.0000e+00