Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.41 L 0.34 G 0.14 D 0.06 K 0.02 C Shift Assignments>> CA :: 43.631 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 3.642 HA3 :: 3.984 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.V2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> CA :: 65.495 CB :: 31.716 CG1 :: 21.680 CG2 :: 22.366 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.764 HA :: 3.789 HB :: 2.068 HG11 :: 1.048 HG12 :: 1.048 HG13 :: 1.048 HG21 :: 0.944 HG22 :: 0.944 HG23 :: 0.944 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) N Shift Assignments>> N :: 120.753 Ave N Shift Values>> N :: 121.14(4.54) 1.G3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.42 L 0.33 G 0.12 D 0.06 K 0.02 C Shift Assignments>> CA :: 43.590 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.724 HA2 :: 3.992 HA3 :: 3.630 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.411 Ave N Shift Values>> N :: 109.67(3.87) 1.D4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.33 D 0.28 K 0.21 I 0.1 N 0.04 R 0.01 C Shift Assignments>> CA :: 57.308 CB :: 40.675 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 7.656 HA :: 4.319 HB2 :: 2.776 HB3 :: 2.644 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) N Shift Assignments>> N :: 119.108 Ave N Shift Values>> N :: 120.65(3.86) 1.L5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.96 R 0.02 C Shift Assignments>> CA :: 59.149 CB :: 41.447 CG :: 27.124 CD1 :: 25.152 CD2 :: 23.823 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 :: 7.761 HA :: 4.076 HB2 :: 1.940 HB3 :: 1.734 HG :: 1.583 HD11 :: 0.917 HD12 :: 0.917 HD13 :: 0.917 HD21 :: 0.855 HD22 :: 0.855 HD23 :: 0.855 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) N Shift Assignments>> N :: 121.073 Ave N Shift Values>> N :: 121.86(3.9) 1.I6 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> CA :: 65.108 CB :: 37.369 CG1 :: 29.439 CG2 :: 24.440(S) CD1 :: 17.865 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 :: 8.044 HA :: 3.582 HB :: 1.941 HG12 :: 1.767 HG13 :: 1.723 HG21 :: 1.123 HG22 :: 1.123 HG23 :: 1.123 HD11 :: 0.851 HD12 :: 0.851 HD13 :: 0.851 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) N Shift Assignments>> N :: 118.728 Ave N Shift Values>> N :: 121.46(4.28) 1.R7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.59 K 0.34 R 0.06 C Shift Assignments>> CA :: 60.392 CB :: 32.268 CG :: 30.896 CD :: 43.285 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 :: 8.098 HA :: 3.822 HB2 :: 1.826 HB3 :: 1.826 HG2 :: 1.568 HG3 :: 1.568 HD2 :: 3.221 HD3 :: 3.088 HE :: 7.225 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) N Shift Assignments>> N :: 117.760 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.K8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.79 R 0.19 G 0.01 C Shift Assignments>> CA :: 59.149 CB :: 32.011 CG :: 25.109 CD :: 29.096 CE :: 42.042 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 :: 7.839 HA :: 4.067 HB2 :: 1.963 HB3 :: 1.963 HG2 :: 1.460 HG3 :: 1.460 HD2 :: 1.641 HD3 :: 1.641 HE2 :: 2.852 HE3 :: 2.852 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) N Shift Assignments>> N :: 120.249 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.84 I 0.13 V 0.01 C Shift Assignments>> CA :: 55.548 CB :: 18.208 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.357 HA :: 3.908 HB1 :: 1.462 HB2 :: 1.462 HB3 :: 1.462 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.962 Ave N Shift Values>> N :: 123.23(3.54) 1.V10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> CA :: 67.122 CB :: 32.354 CG1 :: 23.437 CG2 :: 21.594 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.500 HA :: 3.430 HB :: 2.141 HG11 :: 0.906 HG12 :: 0.906 HG13 :: 0.906 HG21 :: 1.034 HG22 :: 1.034 HG23 :: 1.034 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) N Shift Assignments>> N :: 116.256 Ave N Shift Values>> N :: 121.14(4.54) 1.S11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 1 C Shift Assignments>> CA :: 62.021 CB :: 62.921 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.727 HA :: 4.066 HB2 :: 3.991 HB3 :: 3.991 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 114.068 Ave N Shift Values>> N :: 116.28(3.52) 1.V12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> CA :: 66.265 CB :: 31.796 CG1 :: 22.751 CG2 :: 21.637 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.894 HA :: 3.748 HB :: 2.224 HG11 :: 1.066 HG12 :: 1.066 HG13 :: 1.066 HG21 :: 0.936 HG22 :: 0.936 HG23 :: 0.936 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) N Shift Assignments>> N :: 122.024 Ave N Shift Values>> N :: 121.14(4.54) 1.I13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> CA :: 65.193 CB :: 38.912 CG1 :: 29.053 CG2 :: 17.865 CD1 :: 12.892 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 :: 8.208 HA :: 3.580 HB :: 1.922 HG12 :: 1.722 HG13 :: 1.766 HG21 :: 0.850 HG22 :: 0.850 HG23 :: 0.850 HD11 :: 0.768 HD12 :: 0.768 HD13 :: 0.768 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) N Shift Assignments>> N :: 119.756 Ave N Shift Values>> N :: 121.46(4.28) 1.K14 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.93 L 0.05 C Shift Assignments>> CA :: 60.307 CB :: 30.039 CG :: 25.966 CD :: 29.567 CE :: 38.698(S) 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 :: 8.668 HA :: 3.829 HB2 :: 1.821 HB3 :: 1.821 HG2 :: 1.344 HG3 :: 1.344 HD2 :: 1.601 HD3 :: 1.601 HE2 :: 2.875 HE3 :: 2.875 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) N Shift Assignments>> N :: 118.505 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.N15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.33 K 0.26 D 0.25 R 0.11 N 0.03 C Shift Assignments>> CA :: 55.377 CB :: 41.956 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 :: 7.630 HA :: 4.455 HB2 :: 2.846 HB3 :: 2.928 HD21 :: 6.794 HD22 :: 7.580 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) N Shift Assignments>> N :: 114.216 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.I16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> CA :: 63.779 CB :: 38.955 CG1 :: 31.411 CG2 :: 17.265 CD1 :: 13.621 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 :: 7.886 HA :: 3.910 HB :: 1.911 HG12 :: 1.196 HG13 :: 1.727 HG21 :: 0.928 HG22 :: 0.928 HG23 :: 0.928 HD11 :: 0.789 HD12 :: 0.789 HD13 :: 0.789 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) N Shift Assignments>> N :: 119.298 Ave N Shift Values>> N :: 121.46(4.28) 1.V17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.96 A 0.03 C Shift Assignments>> CA :: 58.077 CB :: 31.796 CG1 :: 21.080 CG2 :: 21.165 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.044 HA :: 3.905 HB :: 2.117 HG11 :: 0.860 HG12 :: 0.860 HG13 :: 0.860 HG21 :: 0.938 HG22 :: 0.938 HG23 :: 0.938 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) N Shift Assignments>> N :: 116.667 Ave N Shift Values>> N :: 121.14(4.54) 1.NH218 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 15 #Clerical: 0 #Suspicious: 1 #Anomalous: 0 #Mistyped: 1 #Indeterminable: 0 Typing Results: #Consistent: 16 #Suspicious: 0 #Mistyped: 1 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 17 #Suspicious: 0 C Shift Results: #Consistent: 58 #Duplicate: 0 #Unknown: 0 #Suspicious: 2 #Anomalous: 0 H Shift Results: #Consistent: 133 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 16 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.I6 Typing: Mistyped 1.I6 CG2 = 24.440(S), Expected = 17.53, Std = 1.3600, ChiSquare = 3.7569e-07 1.K14 CE = 38.698(S), Expected = 41.89, Std = 0.8200, ChiSquare = 9.9142e-05