Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.K1 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Indeterminable PRTL>> K 0.73 R 0.26 C Shift Assignments>> CA :: 56.124 CB :: 32.411 CG :: 24.767 CD :: 28.804 CE :: 42.027 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>> HA :: 4.212 HB2 :: 1.971 HB3 :: 2.317 HG2 :: 1.614 HG3 :: 1.614 HD2 :: 1.835 HD3 :: 1.835 HE2 :: 3.087 HE3 :: 3.087 HZ1 :: 7.451(U) HZ2 :: 7.451(U) HZ3 :: 7.451(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) 1.I2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.99 C Shift Assignments>> CA :: 63.748 CB :: 38.534 CG1 :: 28.577 CG2 :: 17.800 CD1 :: 13.869 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 :: 8.631 HA :: 4.030 HB :: 2.037 HG12 :: 1.300 HG13 :: 1.577 HG21 :: 0.964 HG22 :: 0.964 HG23 :: 0.964 HD11 :: 0.955 HD12 :: 0.955 HD13 :: 0.955 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.L3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.99 C Shift Assignments>> CA :: 57.638 CB :: 40.619 CD1 :: 23.172 CD2 :: 23.431 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 :: 8.220 HA :: 4.062 HB2 :: 1.964 HB3 :: 1.964 HD11 :: 0.872 HD12 :: 0.872 HD13 :: 0.872 HD21 :: 0.890 HD22 :: 0.890 HD23 :: 0.890 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.K4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Indeterminable PRTL>> K 0.77 R 0.22 C Shift Assignments>> CA :: 59.383 CB :: 32.142 CG :: 25.504 CD :: 29.072 CE :: 42.110 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 :: 7.556 HA :: 3.984 HB2 :: 1.882 HB3 :: 1.882 HG2 :: 1.458 HG3 :: 1.458 HD2 :: 1.701 HD3 :: 1.701 HE2 :: 2.996 HE3 :: 2.996 HZ1 :: 7.439(U) HZ2 :: 7.439(U) HZ3 :: 7.439(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) 1.R5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.95 K 0.04 C Shift Assignments>> CA :: 58.976 CB :: 30.231 CG :: 27.405 CD :: 43.759 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 :: 7.730 HA :: 4.103 HB2 :: 1.973 HB3 :: 1.973 HG2 :: 1.618 HG3 :: 1.618 HD2 :: 3.191 HD3 :: 3.191 HE :: 7.075 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.L6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.97 R 0.02 C Shift Assignments>> CA :: 58.410 CB :: 41.898 CG :: 26.939 CD1 :: 24.426 CD2 :: 24.533 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 :: 8.198 HA :: 4.047 HB2 :: 1.698 HB3 :: 1.770 HG :: 1.819 HD11 :: 0.868 HD12 :: 0.868 HD13 :: 0.868 HD21 :: 0.911 HD22 :: 0.911 HD23 :: 0.911 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.A7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.86 I 0.12 C Shift Assignments>> CA :: 55.539 CB :: 18.276 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.493 HA :: 3.894 HB1 :: 1.511 HB2 :: 1.511 HB3 :: 1.511 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.A8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.95 I 0.04 C Shift Assignments>> CA :: 54.709 CB :: 18.257 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.738 HA :: 4.038 HB1 :: 1.503 HB2 :: 1.503 HB3 :: 1.503 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.K9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Indeterminable PRTL>> K 0.86 R 0.13 C Shift Assignments>> CA :: 58.181 CB :: 32.246 CG :: 24.733 CE :: 42.137 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 :: 7.548 HA :: 4.140 HB2 :: 2.065 HB3 :: 2.065 HG2 :: 1.537 HG3 :: 1.537 HE2 :: 2.967 HE3 :: 2.967 HZ1 :: 7.488(U) HZ2 :: 7.488(U) HZ3 :: 7.488(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) 1.I10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.99 C Shift Assignments>> CA :: 64.414 CB :: 37.538 CG2 :: 17.771 CD1 :: 13.035 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 :: 8.125 HA :: 3.692 HB :: 1.947 HG12 :: 1.140 HG13 :: 1.140 HG21 :: 0.902 HG22 :: 0.902 HG23 :: 0.902 HD11 :: 0.804 HD12 :: 0.804 HD13 :: 0.804 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.K11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Indeterminable PRTL>> K 0.76 R 0.23 C Shift Assignments>> CA :: 59.190 CB :: 32.244 CG :: 25.535 CD :: 29.120 CE :: 42.149 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 :: 8.156 HA :: 3.896 HB2 :: 1.846 HB3 :: 1.926 HG2 :: 1.440 HG3 :: 1.440 HD2 :: 1.697 HD3 :: 1.697 HE2 :: 2.952 HE3 :: 2.952 HZ1 :: 7.439(U) HZ2 :: 7.439(U) HZ3 :: 7.439(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) 1.K12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.99 C Shift Assignments>> CA :: 58.024 CB :: 32.467 CG :: 24.816 CD :: 29.110 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 :: 7.327 HA :: 4.140 HB2 :: 1.990 HB3 :: 1.990 HG2 :: 1.504 HG3 :: 1.626 HD2 :: 1.712 HD3 :: 1.712 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) 1.I13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.99 C Shift Assignments>> CA :: 62.085 CB :: 39.063 CG1 :: 27.431 CG2 :: 17.798 CD1 :: 13.945 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 :: 7.598 HA :: 4.197 HB :: 2.018 HG12 :: 1.364 HG13 :: 1.364 HG21 :: 0.958 HG22 :: 0.958 HG23 :: 0.958 HD11 :: 0.870 HD12 :: 0.870 HD13 :: 0.870 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.L14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.94 R 0.05 C Shift Assignments>> CA :: 53.869 CB :: 41.995 CG :: 26.797 CD1 :: 25.436 CD2 :: 25.691 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 :: 7.582 HA :: 4.364 HB2 :: 1.731 HB3 :: 1.634 HG :: 1.840 HD11 :: 0.978 HD12 :: 0.978 HD13 :: 0.978 HD21 :: 0.888 HD22 :: 0.888 HD23 :: 0.888 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.NH215 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 10 #Clerical: 4 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 14 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 14 #Suspicious: 0 C Shift Results: #Consistent: 59 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 129 #Duplicate: 0 #Unknown: 12 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K1 HZ1 = 7.451(U) 1.K1 HZ2 = 7.451(U) 1.K1 HZ3 = 7.451(U) 1.K4 HZ1 = 7.439(U) 1.K4 HZ2 = 7.439(U) 1.K4 HZ3 = 7.439(U) 1.K9 HZ1 = 7.488(U) 1.K9 HZ2 = 7.488(U) 1.K9 HZ3 = 7.488(U) 1.K11 HZ1 = 7.439(U) 1.K11 HZ2 = 7.439(U) 1.K11 HZ3 = 7.439(U)