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 0.19 D 0.12 K 0.05 I 0.01 C Shift Assignments>> CA :: 43.496 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 4.110 HA3 :: 3.957 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 :: 66.340 CB :: 31.383 CG1 :: 21.157 CG2 :: 20.054 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 :: 8.145 HA :: 3.863 HB :: 2.112 HG11 :: 1.115 HG12 :: 1.115 HG13 :: 1.115 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) 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 :: 66.067 CB :: 32.048 CG1 :: 21.793 CG2 :: 20.655 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 :: 8.141 HA :: 3.791 HB :: 2.110 HG11 :: 1.078 HG12 :: 1.078 HG13 :: 1.078 HG21 :: 0.996 HG22 :: 0.996 HG23 :: 0.996 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 :: 121.682 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>> K 0.32 L 0.32 D 0.24 I 0.07 N 0.02 C Shift Assignments>> CA :: 57.327 CB :: 41.052 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 :: 7.426 HA :: 4.391 HB2 :: 2.845 HB3 :: 2.761 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 :: 117.387 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 :: 64.396 CB :: 37.862 CG1 :: 28.135 CG2 :: 16.331 CD1 :: 12.004 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 :: 7.614 HA :: 3.867 HB :: 2.171 HG12 :: 1.732 HG13 :: 1.248 HG21 :: 0.976 HG22 :: 0.976 HG23 :: 0.976 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 :: 120.551 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 0.94 A 0.03 V 0.01 G 0.01 C Shift Assignments>> CA :: 58.080 CB :: 41.532 CG :: 26.719 CD1 :: 22.608 CD2 :: 21.741 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 :: 8.104 HA :: 4.160 HB2 :: 1.946 HB3 :: 1.592 HG :: 1.888 HD11 :: 0.923 HD12 :: 0.923 HD13 :: 0.923 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) N Shift Assignments>> N :: 120.402 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 0.98 G 0.01 C Shift Assignments>> CA :: 59.621 CB :: 32.662 CG :: 25.517 CD :: 29.357 CE :: 42.126 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 :: 8.437 HA :: 4.085 HB2 :: 1.988 HB3 :: 1.928 HG2 :: 1.767 HG3 :: 1.478 HD3 :: 1.758 HE2 :: 2.968 HE3 :: 3.040 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 :: 117.855 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>> G 0.93 L 0.05 C Shift Assignments>> CA :: 46.819 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.998 HA2 :: 3.945 HA3 :: 3.868 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.820 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 0.54 A 0.42 I 0.02 C Shift Assignments>> CA :: 54.808 CB :: 17.874 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.355 HA :: 4.336 HB1 :: 1.568 HB2 :: 1.568 HB3 :: 1.568 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.131 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>> M 0.68 A 0.24 I 0.06 C Shift Assignments>> CA :: 55.714 CB :: 17.629 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.212 HA :: 4.131 HB1 :: 1.568 HB2 :: 1.568 HB3 :: 1.568 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.948 Ave N Shift Values>> N :: 123.23(3.54) 1.K11 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.41 G 0.41 K 0.16 C Shift Assignments>> CA :: 59.192 CB :: 32.170 CG :: 24.607 CD :: 24.832(S) CE :: 42.173 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 :: 7.898 HA :: 4.129 HB2 :: 2.022 HB3 :: 1.922 HG2 :: 1.565 HG3 :: 1.517 HD2 :: 1.682 HD3 :: 1.539 HE2 :: 3.053 HE3 :: 2.973 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 :: 117.053 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 0.24 I 0.06 N 0.04 C Shift Assignments>> CA :: 56.936 CB :: 40.829 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 :: 8.047 HA :: 4.631 HB2 :: 2.936 HB3 :: 2.843 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 :: 121.253 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 :: 65.415 CB :: 39.303 CG1 :: 28.911 CG2 :: 16.449 CD1 :: 12.320 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 :: 8.505 HA :: 3.829 HB :: 1.990 HG12 :: 1.838 HG13 :: 1.162 HG21 :: 0.999 HG22 :: 0.999 HG23 :: 0.999 HD11 :: 0.898 HD12 :: 0.898 HD13 :: 0.898 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 :: 122.742 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 0.63 A 0.31 I 0.04 C Shift Assignments>> CA :: 55.220 CB :: 17.643 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.416 HA :: 4.130 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 :: 122.066 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 HN Overlap>> 1.K20 1.K20 C Shift Assignments>> CA :: 46.838 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.278 HA2 :: 3.978 HA3 :: 3.888 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 117.600 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 0.4 K 0.28 H 0.2 V 0.05 M 0.03 L 0.01 C Shift Assignments>> CA :: 59.856 CB :: 29.071 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 :: 4.425 HB2 :: 3.363 HD2 :: 7.094 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 :: 118.050 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 0.99 C Shift Assignments>> CA :: 58.292 CB :: 41.679 CG :: 26.848 CD1 :: 24.168 CD2 :: 24.587 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 :: 8.634 HA :: 4.138 HB2 :: 1.921 HB3 :: 1.668 HG :: 1.875 HD11 :: 0.944 HD12 :: 0.944 HD13 :: 0.944 HD21 :: 0.922 HD22 :: 0.922 HD23 :: 0.922 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 :: 121.458 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>> M 0.66 A 0.29 I 0.04 C Shift Assignments>> CA :: 55.306 CB :: 17.531 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.544 HA :: 4.088 HB1 :: 1.544 HB2 :: 1.544 HB3 :: 1.544 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.556 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 :: 61.414 CB :: 63.114 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.846 HA :: 4.213 HB2 :: 4.059 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 :: 111.184 Ave N Shift Values>> N :: 116.28(3.52) 1.K20 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> K 0.77 G 0.19 A 0.02 HN Overlap>> 1.G15 1.G15 C Shift Assignments>> CA :: 57.028 CB :: 32.236 CG :: 24.444 CD :: 32.433 CE :: 42.093 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 :: 8.281 HA :: 4.380 HB2 :: 2.725(S) HB3 :: 2.623 HG2 :: 1.572 HG3 :: 1.499 HD2 :: 2.152 HE3 :: 2.978 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 :: 117.628 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 :: 65.279 CB :: 32.242 CG1 :: 21.132 CG2 :: 20.655 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 :: 8.082 HA :: 3.872 HB :: 2.233 HG11 :: 1.075 HG12 :: 1.075 HG13 :: 1.075 HG21 :: 0.991 HG22 :: 0.991 HG23 :: 0.991 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 :: 118.551 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>> K 0.8 M 0.18 C Shift Assignments>> CA :: 58.352 CB :: 28.748 CG :: 32.011 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 :: 7.822 HA :: 4.233 HB2 :: 1.709 HB3 :: 1.505 HG2 :: 2.035 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 :: 121.613 Ave N Shift Values>> N :: 120.09(3.57) 1.N23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.34 L 0.25 I 0.22 N 0.14 K 0.01 M 0.01 C Shift Assignments>> CA :: 57.125 CB :: 39.518 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 :: 7.844 HA :: 4.371 HB2 :: 2.903 HB3 :: 2.834 HD21 :: 7.631 HD22 :: 6.697 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 :: 116.941 ND2 :: 111.833 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.NH224 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 21 #Clerical: 0 #Suspicious: 2 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 23 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 23 #Suspicious: 0 C Shift Results: #Consistent: 70 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 H Shift Results: #Consistent: 151 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 N Shift Results: #Consistent: 22 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K11 CD = 24.832(S), Expected = 28.96, Std = 1.0800, ChiSquare = 1.3225e-04 1.K20 HB2 = 2.725(S), Expected = 1.78, Std = 0.2500, ChiSquare = 1.5683e-04