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>> L 0.6 G 0.2 D 0.11 K 0.05 I 0.01 C Shift Assignments>> CA :: 43.542 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 4.096 HA3 :: 4.096 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: Indeterminable PRTL>> V 0.99 C Shift Assignments>> CA :: 66.290 CB :: 32.058 CG1 :: 21.106 CG2 :: 20.058 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 :: 8.122 HA :: 3.858 HB :: 2.106 HG11 :: 1.111 HG12 :: 1.111 HG13 :: 1.111 HG21 :: 1.032 HG22 :: 1.032 HG23 :: 1.032 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.V3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> CA :: 66.033 CB :: 31.393 CG1 :: 21.783 CG2 :: 20.679 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 :: 8.125 HA :: 3.791 HB :: 2.107 HG11 :: 1.075 HG12 :: 1.075 HG13 :: 1.075 HG21 :: 0.998 HG22 :: 0.998 HG23 :: 0.998 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 :: 117.872 Ave N Shift Values>> N :: 121.14(4.54) 1.D4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.32 K 0.32 D 0.24 I 0.07 N 0.02 C Shift Assignments>> CA :: 57.289 CB :: 41.051 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 :: 7.429 HA :: 4.395 HB2 :: 2.836 HB3 :: 2.751 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 :: 117.326 Ave N Shift Values>> N :: 120.65(3.86) 1.I5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> CA :: 64.379 CB :: 37.883 CG1 :: 28.090 CG2 :: 16.437 CD1 :: 11.933 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 :: 7.616 HA :: 3.867 HB :: 2.170 HG12 :: 1.732 HG13 :: 1.244 HG21 :: 0.977 HG22 :: 0.977 HG23 :: 0.977 HD11 :: 0.910 HD12 :: 0.910 HD13 :: 0.910 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 :: 120.417 Ave N Shift Values>> N :: 121.46(4.28) 1.L6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.93 A 0.03 V 0.01 G 0.01 C Shift Assignments>> CA :: 58.137 CB :: 41.602 CG :: 26.757 CD1 :: 22.559 CD2 :: 21.677 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 :: 8.101 HA :: 4.156 HB2 :: 1.945 HB3 :: 1.591 HG :: 1.886 HD11 :: 0.922 HD12 :: 0.922 HD13 :: 0.922 HD21 :: 0.887 HD22 :: 0.887 HD23 :: 0.887 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 :: 120.320 Ave N Shift Values>> N :: 121.86(3.9) 1.K7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.97 G 0.02 C Shift Assignments>> CA :: 59.575 CB :: 32.658 CG :: 25.458 CD :: 29.740 CE :: 42.228 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 :: 8.427 HA :: 4.088 HB2 :: 1.977 HB3 :: 1.922 HG2 :: 1.476 HD2 :: 1.756 HD3 :: 1.739 HE2 :: 2.967 HE3 :: 3.043 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 :: 117.764 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.59 G 0.21 D 0.11 K 0.04 I 0.01 C Shift Assignments>> CA :: 43.564 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.994 HA2 :: 3.948 HA3 :: 3.921 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.507 Ave N Shift Values>> N :: 109.67(3.87) 1.A9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.58 A 0.38 I 0.02 C Shift Assignments>> CA :: 54.775 CB :: 17.605 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.340 HA :: 4.338 HB1 :: 1.569 HB2 :: 1.569 HB3 :: 1.569 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.043 Ave N Shift Values>> N :: 123.23(3.54) 1.A10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.62 M 0.33 V 0.03 C Shift Assignments>> CA :: 59.213 CB :: 17.614 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.197 HA :: 4.126 HB1 :: 1.569 HB2 :: 1.569 HB3 :: 1.569 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.743 Ave N Shift Values>> N :: 123.23(3.54) 1.K11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.98 G 0.01 C Shift Assignments>> CA :: 59.272 CB :: 32.178 CG :: 24.787 CD :: 29.431 CE :: 42.028 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 :: 7.891 HA :: 4.125 HB2 :: 2.017 HB3 :: 1.925 HG2 :: 1.676 HD2 :: 1.764 HE2 :: 3.040 HE3 :: 2.954 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 :: 116.888 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.33 D 0.3 K 0.22 I 0.06 N 0.05 C Shift Assignments>> CA :: 56.926 CB :: 40.785 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 :: 8.044 HA :: 4.635 HB2 :: 2.928 HB3 :: 2.835 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 :: 121.128 Ave N Shift Values>> N :: 120.65(3.86) 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 :: 65.266 CB :: 38.296 CG1 :: 28.916 CG2 :: 16.434 CD1 :: 12.137 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 :: 8.480 HA :: 3.834 HB :: 1.987 HG12 :: 1.834 HG13 :: 1.162 HG21 :: 0.999 HG22 :: 0.999 HG23 :: 0.999 HD11 :: 0.901 HD12 :: 0.901 HD13 :: 0.901 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 :: 122.482 Ave N Shift Values>> N :: 121.46(4.28) 1.A14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.65 A 0.29 I 0.04 C Shift Assignments>> CA :: 55.372 CB :: 17.614 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.403 HA :: 4.124 HB1 :: 1.569 HB2 :: 1.569 HB3 :: 1.569 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.009 Ave N Shift Values>> N :: 123.23(3.54) 1.G15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.93 L 0.05 C Shift Assignments>> CA :: 46.760 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.263 HA2 :: 3.976 HA3 :: 3.897 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 103.563 Ave N Shift Values>> N :: 109.67(3.87) 1.H16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.36 K 0.28 H 0.22 V 0.07 M 0.04 C Shift Assignments>> CA :: 59.841 CB :: 29.267 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.151 HA :: 4.426 HB2 :: 3.350 HD2 :: 7.059 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) N Shift Assignments>> N :: 121.467 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.L17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.98 A 0.01 C Shift Assignments>> CA :: 55.374 CB :: 41.680 CG :: 26.744 CD1 :: 24.153 CD2 :: 24.592 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 :: 8.618 HA :: 4.131 HB2 :: 1.933 HB3 :: 1.650 HG :: 1.878 HD11 :: 0.945 HD12 :: 0.945 HD13 :: 0.945 HD21 :: 0.924 HD22 :: 0.924 HD23 :: 0.924 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 :: 121.214 Ave N Shift Values>> N :: 121.86(3.9) 1.A18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.69 M 0.26 V 0.03 C Shift Assignments>> CA :: 59.579 CB :: 17.634 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.535 HA :: 4.098 HB1 :: 1.547 HB2 :: 1.547 HB3 :: 1.547 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.603 Ave N Shift Values>> N :: 123.23(3.54) 1.S19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 1 C Shift Assignments>> CA :: 61.191 CB :: 63.177 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.850 HA :: 4.233 HB2 :: 4.052 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 :: 110.985 Ave N Shift Values>> N :: 116.28(3.52) 1.K20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.98 G 0.01 C Shift Assignments>> CA :: 57.625 CB :: 32.273 CG :: 24.427 CD :: 28.420 CE :: 42.026 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 :: 7.772 HA :: 4.287 HB2 :: 2.020 HG2 :: 1.534 HD2 :: 1.761 HD3 :: 1.693 HE2 :: 3.028 HE3 :: 2.946 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 :: 121.357 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> CA :: 64.619 CB :: 32.452 CG1 :: 20.787 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 :: 7.962 HA :: 3.975 HB :: 2.207 HG11 :: 1.059 HG12 :: 1.059 HG13 :: 1.059 HG21 :: 1.007 HG22 :: 1.007 HG23 :: 1.007 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 :: 117.392 Ave N Shift Values>> N :: 121.14(4.54) 1.M22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.97 K 0.02 C Shift Assignments>> CA :: 55.966 CB :: 32.742 CG :: 32.274 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 8.119 HA :: 4.431 HB2 :: 2.183 HB3 :: 2.131 HG2 :: 2.698 HG3 :: 2.600 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 118.290 Ave N Shift Values>> N :: 120.09(3.57) 1.NH223 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 22 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 22 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 22 #Suspicious: 0 C Shift Results: #Consistent: 68 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 145 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 20 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0