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>> N 0.32 C 0.31 E 0.14 D 0.11 I 0.05 L 0.04 C Shift Assignments>> CA :: 55.654 CB :: 37.963 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 :: 8.668 HA :: 4.306 HB2 :: 2.791 HB3 :: 2.791 HD21 :: 6.880 HD22 :: 7.675 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 0.75 C 0.24 C Shift Assignments>> CA :: 62.837 CB :: 38.277 CG1 :: 28.421 CG2 :: 17.918 CD1 :: 13.295 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 :: 7.917 HA :: 3.968 HB :: 2.060 HG12 :: 1.262 HG13 :: 1.573 HG21 :: 0.913 HG22 :: 0.913 HG23 :: 0.913 HD11 :: 0.894 HD12 :: 0.894 HD13 :: 0.894 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 0.71 C 0.28 C Shift Assignments>> CA :: 62.200 CB :: 38.761 CG1 :: 28.308 CG2 :: 17.996 CD1 :: 12.279 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 :: 7.336 HA :: 4.120 HB :: 1.924 HG12 :: 1.302 HG13 :: 1.558 HG21 :: 0.896 HG22 :: 0.896 HG23 :: 0.896 HD11 :: 0.788 HD12 :: 0.788 HD13 :: 0.788 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: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.93 P 0.06 C Shift Assignments>> CB :: 31.352 CG :: 28.712 CD :: 53.046 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 :: 4.490 HB2 :: 1.804 HB3 :: 2.372 HG2 :: 1.974 HG3 :: 1.974 HD2 :: 3.379 HD3 :: 3.819 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>> L 0.52 C 0.46 C Shift Assignments>> CA :: 56.650 CB :: 42.181 CG :: 27.446 CD1 :: 23.320 CD2 :: 26.144 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 :: 7.529 HA :: 4.150 HB2 :: 1.576 HB3 :: 1.918 HG :: 1.873 HD11 :: 0.910 HD12 :: 0.910 HD13 :: 0.910 HD21 :: 0.989 HD22 :: 0.989 HD23 :: 0.989 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>> L 0.65 C 0.29 A 0.04 C Shift Assignments>> CA :: 54.159 CB :: 42.725 CG :: 27.442 CD1 :: 23.348 CD2 :: 25.953 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 :: 6.955 HA :: 4.401 HB2 :: 1.618 HB3 :: 1.687 HG :: 1.659 HD11 :: 0.807 HD12 :: 0.807 HD13 :: 0.807 HD21 :: 0.848 HD22 :: 0.848 HD23 :: 0.848 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: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.52 C 0.47 C Shift Assignments>> CB :: 31.980 CG :: 28.310 CD :: 52.172 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 :: 4.487 HB2 :: 1.704 HB3 :: 2.354 HG2 :: 1.888 HG3 :: 1.957 HD2 :: 3.282 HD3 :: 3.774 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: 7 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 7 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 7 #Suspicious: 0 C Shift Results: #Consistent: 28 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #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