Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.ACE1 Overall Status: Residue type ACE not supported. 1.AIB2 Overall Status: Residue type AIB not supported. 1.N3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.35 N 0.22 D 0.14 E 0.1 I 0.09 L 0.07 C Shift Assignments>> CA :: 56.303 CB :: 38.348 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 7.963 HA :: 4.392 HB2 :: 2.767 HB3 :: 2.797 HD21 :: 6.059 HD22 :: 7.033 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) 1.I4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.84 C 0.15 C Shift Assignments>> CA :: 64.362 CB :: 39.317 CG1 :: 29.035 CG2 :: 17.970 CD1 :: 12.973 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 :: 7.878 HA :: 4.082 HB :: 2.131 HG12 :: 1.290 HG13 :: 1.578 HG21 :: 1.001 HG22 :: 1.001 HG23 :: 1.001 HD11 :: 0.942 HD12 :: 0.942 HD13 :: 0.942 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) 1.I5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.72 C 0.27 C Shift Assignments>> CA :: 62.838 CB :: 40.264 CG1 :: 28.849 CG2 :: 18.284 CD1 :: 12.655 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 :: 7.414 HA :: 4.420 HB :: 2.086 HG12 :: 1.344 HG13 :: 1.559 HG21 :: 1.009 HG22 :: 1.009 HG23 :: 1.009 HD11 :: 0.889 HD12 :: 0.889 HD13 :: 0.889 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) 1.AIB6 Overall Status: Residue type AIB not supported. 1.P7 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.99 C Shift Assignments>> CA :: 67.350 CB :: 32.075 CG :: 29.509 CD :: 53.721(S) 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 :: 4.407 HB2 :: 1.799 HB3 :: 2.417 HG2 :: 1.959 HG3 :: 2.077 HD2 :: 3.408 HD3 :: 4.060 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.L8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.74 L 0.25 C Shift Assignments>> CA :: 58.115 CB :: 43.103 CG :: 28.574 CD1 :: 23.032 CD2 :: 25.727 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 :: 7.835 HA :: 4.240 HB2 :: 1.653 HB3 :: 2.007 HG :: 1.827 HD11 :: 0.950 HD12 :: 0.950 HD13 :: 0.950 HD21 :: 1.048 HD22 :: 1.048 HD23 :: 1.048 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) 1.L9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.54 L 0.4 A 0.04 C Shift Assignments>> CA :: 55.555 CB :: 44.031 CG :: 28.391 CD1 :: 22.946 CD2 :: 25.499 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 :: 7.227 HA :: 4.601 HB2 :: 1.691 HB3 :: 1.763 HG :: 1.644 HD11 :: 0.871 HD12 :: 0.871 HD13 :: 0.871 HD21 :: 0.904 HD22 :: 0.904 HD23 :: 0.904 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) 1.AIB10 Overall Status: Residue type AIB not supported. 1.P11 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.99 C Shift Assignments>> CA :: 68.605(S) CB :: 32.398 CG :: 29.110 CD :: 53.098 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 :: 4.410 HB2 :: 1.784 HB3 :: 2.365 HG2 :: 1.920 HG3 :: 2.019 HD2 :: 3.338 HD3 :: 3.873 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.DCL12 Overall Status: Residue type DCL not supported. ########################################################################### Overall Results: #Consistent: 5 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 2 #Indeterminable: 0 Typing Results: #Consistent: 5 #Suspicious: 0 #Mistyped: 2 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 7 #Suspicious: 0 C Shift Results: #Consistent: 28 #Duplicate: 0 #Unknown: 0 #Suspicious: 2 #Anomalous: 0 H Shift Results: #Consistent: 64 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.P7 Typing: Mistyped 1.P7 CD = 53.721(S), Expected = 50.32, Std = 0.9900, ChiSquare = 5.9178e-04 1.P11 Typing: Mistyped 1.P11 CA = 68.605(S), Expected = 63.33, Std = 1.5200, ChiSquare = 5.1969e-04