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: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.353 HA :: 4.512 HB2 :: 2.732 HB3 :: 2.627 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) 1.Y3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.528 HA :: 4.065 HB2 :: 3.028 HB3 :: 2.814 HD1 :: 7.056 HD2 :: 7.056 HE1 :: 6.647 HE2 :: 6.647 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) 1.L4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.000 HA :: 4.071 HB2 :: 1.944 HB3 :: 1.944 HG :: 1.698 HD11 :: 0.877 HD12 :: 0.877 HD13 :: 0.877 HD21 :: 0.877 HD22 :: 0.877 HD23 :: 0.877 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.R5 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.948 HA :: 4.110 HB2 :: 2.000 HB3 :: 2.000 HG2 :: 1.812 HG3 :: 1.569 HD2 :: 3.187 HD3 :: 3.187 HE :: 7.395 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.E6 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.828 HA :: 3.783 HB2 :: 2.046 HB3 :: 2.046 HG2 :: 2.309 HG3 :: 2.309 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) 1.L7 Overall: Anomalous Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Anomalous N Shifts: Indeterminable H Shift Assignments>> H :: 7.828 HA :: 1.721(A) HB2 :: 1.141 HB3 :: 1.141 HG :: 0.609 HD11 :: -0.037 HD12 :: -0.037 HD13 :: -0.037 HD21 :: -0.037 HD22 :: -0.037 HD23 :: -0.037 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.L8 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.957 HA :: 3.875 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.K9 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Unknown N Shifts: Indeterminable H Shift Assignments>> H :: 7.704 HA :: 3.909 HB2 :: 1.908 HB3 :: 1.908 HG2 :: 1.323 HG3 :: 1.323 HD2 :: 1.643 HD3 :: 1.643 HE2 :: 2.920 HE3 :: 2.920 HZ1 :: 7.449(U) HZ2 :: 7.449(U) HZ3 :: 7.449(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.L10 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.132 HA :: 4.163 HB2 :: 1.873 HB3 :: 1.873 HG :: 1.873 HD11 :: 0.861 HD12 :: 0.861 HD13 :: 0.861 HD21 :: 0.861 HD22 :: 0.861 HD23 :: 0.861 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.E11 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.766 HA :: 4.315 HB2 :: 2.199 HB3 :: 1.876 HG2 :: 2.734 HG3 :: 2.360 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) 1.L12 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.494 HA :: 4.094 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.Q13 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.695 HA :: 4.098 HB2 :: 1.721 HB3 :: 1.721 HG2 :: 2.534 HG3 :: 2.363 HE21 :: 7.619 HE22 :: 6.846 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) 1.L14 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.431 HA :: 4.049 HB2 :: 2.270 HB3 :: 2.220 HG :: 1.764 HD11 :: 0.840 HD12 :: 0.840 HD13 :: 0.840 HD21 :: 0.840 HD22 :: 0.840 HD23 :: 0.840 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.I15 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.835 HA :: 3.866 HB :: 1.968 HG12 :: 1.263 HG13 :: 1.263 HG21 :: 0.987 HG22 :: 0.987 HG23 :: 0.987 HD11 :: 0.841 HD12 :: 0.841 HD13 :: 0.841 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.K16 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Unknown N Shifts: Indeterminable H Shift Assignments>> H :: 7.428 HA :: 4.002 HB2 :: 1.999 HB3 :: 1.923 HG2 :: 1.390 HG3 :: 1.390 HD2 :: 1.714 HD3 :: 1.714 HE2 :: 2.912 HE3 :: 2.912 HZ1 :: 7.514(U) HZ2 :: 7.514(U) HZ3 :: 7.514(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.Q17 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.759 HA :: 4.155 HB2 :: 2.048 HB3 :: 2.048 HG2 :: 2.618 HG3 :: 2.510 HE21 :: 7.152 HE22 :: 7.071 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) 1.Y18 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.928 HA :: 4.141 HB2 :: 3.044 HB3 :: 2.875 HD1 :: 6.995 HD2 :: 6.995 HE1 :: 6.536 HE2 :: 6.536 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) 1.R19 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.513 HA :: 3.877 HB2 :: 1.985 HB3 :: 1.985 HG2 :: 1.864 HG3 :: 1.607 HD2 :: 3.147 HD3 :: 3.147 HE :: 7.206 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.E20 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.913 HA :: 4.033 HB2 :: 2.174 HB3 :: 2.121 HG2 :: 2.611 HG3 :: 2.457 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) 1.A21 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.211 HA :: 3.690 HB1 :: 1.486 HB2 :: 1.486 HB3 :: 1.486 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.L22 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.203 HA :: 4.187 HB2 :: 1.653 HB3 :: 1.653 HG :: 1.732 HD11 :: 0.903 HD12 :: 0.903 HD13 :: 0.903 HD21 :: 0.834 HD22 :: 0.834 HD23 :: 0.834 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.E23 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.428 HA :: 3.865 HB2 :: 1.722 HB3 :: 1.482 HG2 :: 2.309 HG3 :: 2.004 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) 1.Y24 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.368 HA :: 4.502 HB2 :: 3.076 HB3 :: 2.419 HD1 :: 7.009 HD2 :: 7.009 HE1 :: 6.742 HE2 :: 6.742 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) 1.V25 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.682 HA :: 4.214 HB :: 2.100 HG11 :: 1.012 HG12 :: 1.012 HG13 :: 1.012 HG21 :: 1.012 HG22 :: 1.012 HG23 :: 1.012 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) 1.K26 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Unknown N Shifts: Indeterminable H Shift Assignments>> H :: 8.083 HA :: 4.287 HB2 :: 1.842 HB3 :: 1.842 HG2 :: 1.298 HG3 :: 1.192 HD2 :: 1.670 HD3 :: 1.670 HE2 :: 2.921 HE3 :: 2.921 HZ1 :: 7.449(U) HZ2 :: 7.449(U) HZ3 :: 7.449(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.L27 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 6.802 HA :: 4.860 HB2 :: 1.603 HB3 :: 1.603 HG :: 1.602 HD11 :: 1.002 HD12 :: 1.002 HD13 :: 1.002 HD21 :: 1.002 HD22 :: 1.002 HD23 :: 1.002 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.P28 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> HA :: 4.213 HB2 :: 2.364 HB3 :: 2.364 HG2 :: 1.921 HG3 :: 1.921 HD2 :: 3.912 HD3 :: 3.912 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.V29 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.210 HA :: 3.577 HB :: 1.732 HG11 :: 0.744 HG12 :: 0.744 HG13 :: 0.744 HG21 :: 0.249 HG22 :: 0.249 HG23 :: 0.249 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) 1.L30 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.587 HA :: 3.847 HB2 :: 2.159 HB3 :: 1.888 HG :: 1.462 HD11 :: 0.921 HD12 :: 0.921 HD13 :: 0.921 HD21 :: 0.921 HD22 :: 0.921 HD23 :: 0.921 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.A31 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.179 HA :: 3.958 HB1 :: 1.448 HB2 :: 1.448 HB3 :: 1.448 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.K32 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Unknown N Shifts: Indeterminable H Shift Assignments>> H :: 7.304 HA :: 3.955 HB2 :: 1.813 HB3 :: 1.813 HG2 :: 1.329 HG3 :: 1.329 HD2 :: 1.492 HD3 :: 1.492 HE2 :: 2.791 HE3 :: 2.791 HZ1 :: 7.432(U) HZ2 :: 7.432(U) HZ3 :: 7.432(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.I33 Overall: Suspicious Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Suspicious N Shifts: Indeterminable H Shift Assignments>> H :: 7.956 HA :: 3.030 HB :: 1.183 HG12 :: 1.186 HG13 :: 1.186 HG21 :: -0.261(S) HG22 :: -0.261(S) HG23 :: -0.261(S) HD11 :: 0.058 HD12 :: 0.058 HD13 :: 0.058 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.L34 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.836 HA :: 3.438 HB2 :: 1.813 HB3 :: 1.813 HG :: 1.451 HD11 :: 0.904 HD12 :: 0.904 HD13 :: 0.904 HD21 :: 0.842 HD22 :: 0.842 HD23 :: 0.842 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.E35 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.506 HA :: 3.924 HB2 :: 2.125 HB3 :: 2.030 HG2 :: 2.502 HG3 :: 2.426 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) 1.D36 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.649 HA :: 4.112 HB2 :: 2.983 HB3 :: 2.704 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) 1.E37 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.335 HA :: 3.649 HB2 :: 2.069 HB3 :: 1.954 HG2 :: 2.658 HG3 :: 2.072 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) 1.E38 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.209 HA :: 3.968 HB2 :: 2.210 HB3 :: 2.032 HG2 :: 2.530 HG3 :: 2.363 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) 1.K39 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Unknown N Shifts: Indeterminable H Shift Assignments>> H :: 7.470 HA :: 3.923 HB2 :: 1.818 HB3 :: 1.818 HG2 :: 1.454 HG3 :: 1.454 HD2 :: 1.576 HD3 :: 1.576 HE2 :: 2.934 HE3 :: 2.934 HZ1 :: 7.449(U) HZ2 :: 7.449(U) HZ3 :: 7.449(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.H40 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.522 HA :: 4.302 HB2 :: 3.604 HB3 :: 2.981 HD2 :: 6.816 HE1 :: 8.636 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) 1.I41 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.071 HA :: 3.714 HB :: 2.031 HG12 :: 1.163 HG13 :: 1.163 HG21 :: 0.904 HG22 :: 0.904 HG23 :: 0.904 HD11 :: 0.857 HD12 :: 0.857 HD13 :: 0.857 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.E42 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.758 HA :: 4.063 HB2 :: 2.235 HB3 :: 2.047 HG2 :: 2.624 HG3 :: 2.514 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) 1.W43 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.248 HA :: 4.470 HB2 :: 3.473 HB3 :: 3.389 HD1 :: 7.305 HE1 :: 10.327 HE3 :: 7.397 HZ2 :: 7.426 HZ3 :: 6.713 HH2 :: 7.021 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) 1.L44 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.572 HA :: 3.719 HB2 :: 2.157 HB3 :: 2.157 HG :: 2.158 HD11 :: 0.968 HD12 :: 0.968 HD13 :: 0.968 HD21 :: 0.968 HD22 :: 0.968 HD23 :: 0.968 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.E45 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.708 HA :: 3.929 HB2 :: 2.218 HB3 :: 2.218 HG2 :: 2.702 HG3 :: 2.425 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) 1.T46 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.970 HA :: 3.987 HB :: 4.375 HG21 :: 1.250 HG22 :: 1.250 HG23 :: 1.250 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) 1.I47 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.600 HA :: 3.828 HB :: 1.674 HG12 :: 1.061 HG13 :: 1.061 HG21 :: 0.716 HG22 :: 0.716 HG23 :: 0.716 HD11 :: 0.705 HD12 :: 0.705 HD13 :: 0.705 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.L48 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G49 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.NH250 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 41 #Clerical: 5 #Suspicious: 1 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 0 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 48 Shift Relative Order (SRO) Results: #Consistent: 48 #Suspicious: 0 C Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 370 #Duplicate: 0 #Unknown: 15 #Suspicious: 3 #Anomalous: 1 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.L7 HA = 1.721(A), Expected = 4.32, Std = 0.4700, ChiSquare = 3.2062e-08 1.K9 HZ1 = 7.449(U) 1.K9 HZ2 = 7.449(U) 1.K9 HZ3 = 7.449(U) 1.K16 HZ1 = 7.514(U) 1.K16 HZ2 = 7.514(U) 1.K16 HZ3 = 7.514(U) 1.K26 HZ1 = 7.449(U) 1.K26 HZ2 = 7.449(U) 1.K26 HZ3 = 7.449(U) 1.K32 HZ1 = 7.432(U) 1.K32 HZ2 = 7.432(U) 1.K32 HZ3 = 7.432(U) 1.I33 HG21 = -0.261(S), Expected = 0.77, Std = 0.2700, ChiSquare = 1.3426e-04 1.I33 HG22 = -0.261(S), Expected = 0.77, Std = 0.2700, ChiSquare = 1.3426e-04 1.I33 HG23 = -0.261(S), Expected = 0.77, Std = 0.2700, ChiSquare = 1.3426e-04 1.K39 HZ1 = 7.449(U) 1.K39 HZ2 = 7.449(U) 1.K39 HZ3 = 7.449(U)