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 0.37 C 0.29 E 0.13 D 0.11 L 0.04 I 0.04 C Shift Assignments>> CA :: 55.352 CB :: 37.898 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 :: 8.436 HA :: 4.354 HB2 :: 2.825 HB3 :: 2.825 HD21 :: 6.867 HD22 :: 7.606 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 :: 62.634 CB :: 38.062 CG1 :: 28.086 CG2 :: 17.484 CD1 :: 12.824 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 :: 7.951 HA :: 3.990 HB :: 2.078 HG12 :: 1.290 HG13 :: 1.585 HG21 :: 0.949 HG22 :: 0.949 HG23 :: 0.949 HD11 :: 0.918 HD12 :: 0.918 HD13 :: 0.918 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 0.69 C 0.3 C Shift Assignments>> CA :: 61.908 CB :: 38.472 CG1 :: 27.990 CG2 :: 17.693 CD1 :: 12.032 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 :: 7.368 HA :: 4.158 HB :: 1.966 HG12 :: 1.337 HG13 :: 1.580 HG21 :: 0.938 HG22 :: 0.938 HG23 :: 0.938 HD11 :: 0.832 HD12 :: 0.832 HD13 :: 0.832 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 0.79 P 0.2 C Shift Assignments>> CA :: 65.596 CB :: 30.987 CG :: 28.312 CD :: 52.585 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 :: 4.513 HB2 :: 1.834 HB3 :: 2.377 HG2 :: 1.987 HG3 :: 1.987 HD2 :: 3.411 HD3 :: 3.843 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 0.55 C 0.41 A 0.02 C Shift Assignments>> CA :: 56.308 CB :: 41.894 CG :: 27.175 CD1 :: 22.775 CD2 :: 25.673 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 :: 7.647 HA :: 4.185 HB2 :: 1.616 HB3 :: 1.945 HG :: 1.876 HD11 :: 0.940 HD12 :: 0.940 HD13 :: 0.940 HD21 :: 1.020 HD22 :: 1.020 HD23 :: 1.020 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 0.68 C 0.24 A 0.06 C Shift Assignments>> CA :: 53.823 CB :: 42.176 CG :: 27.124 CD1 :: 23.139 CD2 :: 25.546 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 :: 7.042 HA :: 4.446 HB2 :: 1.684 HB3 :: 1.684 HG :: 1.684 HD11 :: 0.850 HD12 :: 0.850 HD13 :: 0.850 HD21 :: 0.895 HD22 :: 0.895 HD23 :: 0.895 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>> C 0.67 P 0.32 C Shift Assignments>> CA :: 66.882 CB :: 31.610 CG :: 27.959 CD :: 51.873 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 :: 4.515 HB2 :: 1.764 HB3 :: 2.377 HG2 :: 1.923 HG3 :: 1.964 HD2 :: 3.341 HD3 :: 3.820 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: 30 #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