Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.ACE1 Overall Status: Residue type ACE not supported. 1.L2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.5 Y 0.18 C 0.14 L 0.14 I 0.01 C Shift Assignments>> CA :: 54.3 CB :: 39.4 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 :: 8.560 HA :: 4.089 HB2 :: 1.708 HB3 :: 1.731 HG :: 1.587 HD11 :: 0.950 HD12 :: 0.950 HD13 :: 0.950 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 :: 126.3 Ave N Shift Values>> N :: 121.86(3.9) 1.G3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.6 G 0.23 C 0.07 Y 0.05 I 0.01 C Shift Assignments>> CA :: 43.6 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.774 HA2 :: 3.912 HA3 :: 3.912 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.6 Ave N Shift Values>> N :: 109.67(3.87) 1.L4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.49 Y 0.17 L 0.17 C 0.14 I 0.01 C Shift Assignments>> CA :: 54.2 CB :: 39.6 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 :: 8.093 HA :: 4.211 HB2 :: 1.594 HB3 :: 1.827 HG :: 1.741 HD11 :: 0.946 HD12 :: 0.946 HD13 :: 0.946 HD21 :: 0.881 HD22 :: 0.881 HD23 :: 0.881 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 :: 121.4 Ave N Shift Values>> N :: 121.86(3.9) 1.L5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.58 Y 0.15 C 0.14 L 0.09 I 0.01 C Shift Assignments>> CA :: 54.0 CB :: 39.0 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 :: 7.923 HA :: 4.166 HB2 :: 1.607 HB3 :: 1.802 HG :: 1.705 HD11 :: 0.948 HD12 :: 0.948 HD13 :: 0.948 HD21 :: 0.873 HD22 :: 0.873 HD23 :: 0.873 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 :: 117.3 Ave N Shift Values>> N :: 121.86(3.9) 1.S6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 57.3 CB :: 60.7 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.884 HA :: 4.262 HB2 :: 3.829 HB3 :: 3.829 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 :: 113.9 Ave N Shift Values>> N :: 116.28(3.52) 1.Y7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.43 C 0.35 Y 0.12 I 0.04 N 0.01 V 0.01 C Shift Assignments>> CA :: 57.2 CB :: 36.0 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 7.888 HA :: 4.393 HB2 :: 3.063 HB3 :: 3.063 HD1 :: 7.120 HD2 :: 7.120 HE1 :: 6.786 HE2 :: 6.786 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) N Shift Assignments>> N :: 121.3 Ave N Shift Values>> N :: 120.52(4.2) 1.G8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.6 G 0.23 C 0.07 Y 0.05 I 0.01 C Shift Assignments>> CA :: 43.6 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.291 HA2 :: 3.752 HA3 :: 3.836 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.1 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>> A 0.98 C 0.01 C Shift Assignments>> CA :: 51.2 CB :: 16.3 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.976 HA :: 4.179 HB1 :: 1.429 HB2 :: 1.429 HB3 :: 1.429 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.5 Ave N Shift Values>> N :: 123.23(3.54) 1.G10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.63 G 0.2 C 0.08 Y 0.06 I 0.01 C Shift Assignments>> CA :: 43.5 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.243 HA2 :: 3.933 HA3 :: 3.933 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.3 Ave N Shift Values>> N :: 109.67(3.87) 1.V11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 I 0.34 V 0.12 E 0.1 P 0.04 C Shift Assignments>> CA :: 61.3 CB :: 29.6 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 :: 7.880 HA :: 3.963 HB :: 2.168 HG11 :: 0.957 HG12 :: 0.957 HG13 :: 0.957 HG21 :: 0.957 HG22 :: 0.957 HG23 :: 0.957 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 :: 118.9 Ave N Shift Values>> N :: 121.14(4.54) 1.A12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.98 C 0.01 C Shift Assignments>> CA :: 50.7 CB :: 16.4 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.001 HA :: 4.208 HB1 :: 1.416 HB2 :: 1.416 HB3 :: 1.416 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.9 Ave N Shift Values>> N :: 123.23(3.54) 1.S13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 56.1 CB :: 61.4 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.712 HA :: 4.403 HB2 :: 3.903 HB3 :: 3.903 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 :: 111.6 Ave N Shift Values>> N :: 116.28(3.52) 1.L14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.75 C 0.11 Y 0.07 L 0.05 C Shift Assignments>> CA :: 52.5 CB :: 38.9 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 :: 7.875 HA :: 4.488 HB2 :: 1.540 HB3 :: 1.811 HD11 :: 0.956 HD12 :: 0.956 HD13 :: 0.956 HD21 :: 0.909 HD22 :: 0.909 HD23 :: 0.909 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 :: 123.3 Ave N Shift Values>> N :: 121.86(3.9) 1.P15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.86 G 0.13 C Shift Assignments>> CA :: 61.9 CB :: 28.5 CG :: 25.2 CD :: 47.8 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.462 HB2 :: 1.943 HB3 :: 2.286 HG2 :: 2.025 HG3 :: 2.054 HD2 :: 3.653 HD3 :: 3.854 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.L16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.4 Y 0.23 L 0.17 C 0.16 I 0.02 C Shift Assignments>> CA :: 54.8 CB :: 39.5 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 :: 7.910 HA :: 4.079 HB2 :: 1.599 HB3 :: 1.786 HG :: 1.685 HD11 :: 0.941 HD12 :: 0.941 HD13 :: 0.941 HD21 :: 0.885 HD22 :: 0.885 HD23 :: 0.885 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 :: 117.9 Ave N Shift Values>> N :: 121.86(3.9) 1.L17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.48 Y 0.2 C 0.17 L 0.09 I 0.01 E 0.01 C Shift Assignments>> CA :: 54.6 CB :: 38.9 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 :: 8.114 HA :: 4.050 HB2 :: 1.621 HB3 :: 1.767 HD11 :: 0.941 HD12 :: 0.941 HD13 :: 0.941 HD21 :: 0.862 HD22 :: 0.862 HD23 :: 0.862 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 :: 118.3 Ave N Shift Values>> N :: 121.86(3.9) 1.N18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 N 0.37 E 0.17 Y 0.05 C Shift Assignments>> CA :: 52.9 CB :: 35.8 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 :: 8.068 HA :: 4.450 HB2 :: 2.828 HB3 :: 2.828 HD21 :: 7.525 HD22 :: 6.799 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 :: 116.1 ND2 :: 111.7 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.V19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.39 C 0.34 V 0.13 P 0.06 E 0.06 C Shift Assignments>> CA :: 61.9 CB :: 29.5 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 :: 7.629 HA :: 3.920 HB :: 2.248 HG11 :: 1.052 HG12 :: 1.052 HG13 :: 1.052 HG21 :: 0.965 HG22 :: 0.965 HG23 :: 0.965 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 :: 117.7 Ave N Shift Values>> N :: 121.14(4.54) 1.I20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 E 0.22 I 0.19 Y 0.12 V 0.07 C Shift Assignments>> CA :: 60.1 CB :: 36.0 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 :: 7.531 HA :: 3.990 HB :: 1.933 HG12 :: 1.234 HG13 :: 1.601 HG21 :: 0.923 HG22 :: 0.923 HG23 :: 0.923 HD11 :: 0.843 HD12 :: 0.843 HD13 :: 0.843 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 :: 116.7 Ave N Shift Values>> N :: 121.46(4.28) 1.A21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.98 C 0.01 C Shift Assignments>> CA :: 49.9 CB :: 17.1 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.823 HA :: 4.233 HB1 :: 1.401 HB2 :: 1.401 HB3 :: 1.401 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.8 Ave N Shift Values>> N :: 123.23(3.54) ########################################################################### Overall Results: #Consistent: 20 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 20 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 20 #Suspicious: 0 C Shift Results: #Consistent: 39 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 146 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 20 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0