Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.P1 Overall: Suspicious Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Suspicious N Shifts: Indeterminable H Shift Assignments>> HA :: 4.180 HB2 :: 1.800 HB3 :: 1.530 HG2 :: 0.860(S) HG3 :: 1.010 HD2 :: 2.480(S) HD3 :: 2.380 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.F2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.34 D 0.24 C 0.19 N 0.14 I 0.05 C Shift Assignments>> CA :: 56.220 CB :: 39.530 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.690 HA :: 4.280 HB2 :: 3.030 HB3 :: 2.440 HD1 :: 6.930 HD2 :: 6.930 HE1 :: 7.070 HE2 :: 7.070 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 121.350 Ave N Shift Values>> N :: 120.45(4.18) 1.A3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.65 C 0.27 I 0.06 C Shift Assignments>> CA :: 56.320 CB :: 20.070 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.270 HA :: 4.890 HB1 :: 1.070 HB2 :: 1.070 HB3 :: 1.070 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 127.150 Ave N Shift Values>> N :: 123.23(3.54) 1.C4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.21 C 0.2 K 0.18 H 0.17 R 0.15 I 0.05 C Shift Assignments>> CA :: 58.100 CB :: 29.440 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.550 HA :: 4.300 HB2 :: 3.330 HB3 :: 2.780 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 123.550 Ave N Shift Values>> N :: 120.17(4.64) 1.D5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.37 D 0.26 F 0.18 C 0.14 I 0.01 C Shift Assignments>> CA :: 54.750 CB :: 39.150 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 :: 9.200 HA :: 4.430 HB2 :: 2.700 HB3 :: 2.710 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 :: 130.650 Ave N Shift Values>> N :: 120.65(3.86) 1.I6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.73 C 0.26 C Shift Assignments>> CA :: 62.590 CB :: 37.480 CG1 :: 26.630 CG2 :: 17.960 CD1 :: 15.000 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 :: 8.980 HA :: 3.850 HB :: 1.260 HG12 :: 1.430 HG13 :: 0.630 HG21 :: 0.940 HG22 :: 0.940 HG23 :: 0.940 HD11 :: 0.290 HD12 :: 0.290 HD13 :: 0.290 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 :: 122.850 Ave N Shift Values>> N :: 121.46(4.28) 1.C7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.22 C 0.21 H 0.2 K 0.18 E 0.16 C Shift Assignments>> CA :: 56.910 CB :: 31.420 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.370 HA :: 5.080 HB2 :: 3.470 HB3 :: 2.970 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 116.450 Ave N Shift Values>> N :: 120.17(4.64) 1.G8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.9 C 0.03 R 0.03 F 0.01 HN Overlap>> 1.S14 1.S14 C Shift Assignments>> CA :: 45.090 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.760 HA2 :: 4.140 HA3 :: 3.840 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.950 Ave N Shift Values>> N :: 109.67(3.87) 1.R9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.3 C 0.28 R 0.17 H 0.15 E 0.08 C Shift Assignments>> CA :: 56.820 CB :: 32.700 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 :: 7.980 HA :: 4.460 HB2 :: 1.560 HB3 :: 1.370 HG2 :: 1.140 HG3 :: 1.140 HD2 :: 2.850 HD3 :: 2.850 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 :: 122.250 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.K10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.23 H 0.23 C 0.2 K 0.17 E 0.15 C Shift Assignments>> CA :: 55.590 CB :: 31.340 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 :: 8.470 HA :: 4.270 HB2 :: 1.820 HB3 :: 1.740 HG2 :: 1.390 HG3 :: 1.390 HD2 :: 1.660 HD3 :: 1.660 HE2 :: 2.960 HE3 :: 2.960 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 :: 121.650 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.F11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.42 C 0.17 K 0.14 D 0.12 I 0.1 N 0.01 C Shift Assignments>> CA :: 57.980 CB :: 40.710 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.750 HA :: 4.490 HB2 :: 3.340 HB3 :: 2.850 HD1 :: 7.380 HD2 :: 7.380 HE1 :: 6.680 HE2 :: 6.680 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 123.750 Ave N Shift Values>> N :: 120.45(4.18) 1.A12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.9 G 0.07 C 0.01 C Shift Assignments>> CA :: 48.890 CB :: 19.640 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.270 HA :: 4.890 HB1 :: 1.020 HB2 :: 1.020 HB3 :: 1.020 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.050 Ave N Shift Values>> N :: 123.23(3.54) 1.R13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.23 R 0.21 H 0.19 E 0.18 K 0.16 C Shift Assignments>> CA :: 57.520 CB :: 31.260 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 :: 7.940 HA :: 4.070 HB2 :: 1.530 HB3 :: 1.530 HG2 :: 1.010 HG3 :: 1.010 HD2 :: 2.640 HD3 :: 2.550 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.S14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.G8 1.G8 C Shift Assignments>> CA :: 60.090 CB :: 62.140 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.790 HA :: 4.100 HB2 :: 4.090 HB3 :: 3.790 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 :: 112.950 Ave N Shift Values>> N :: 116.28(3.52) 1.OUD15 Overall Status: Residue type OUD not supported. 1.OUE16 Overall Status: Residue type OUE not supported. 1.OUK17 Overall Status: Residue type OUK not supported. 1.OUR18 Overall Status: Residue type OUR not supported. 1.OUH19 Overall Status: Residue type OUH not supported. 1.OUK20 Overall Status: Residue type OUK not supported. 1.OUI21 Overall Status: Residue type OUI not supported. 1.OUH22 Overall Status: Residue type OUH not supported. 1.R23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.33 C 0.28 R 0.15 H 0.14 E 0.07 C Shift Assignments>> CA :: 56.370 CB :: 32.950 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 :: 7.980 HA :: 4.270 HB2 :: 1.530 HB3 :: 1.370 HG2 :: 1.150 HG3 :: 1.150 HD2 :: 2.850 HD3 :: 2.850 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 :: 121.150 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.K24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.43 P 0.18 R 0.09 K 0.09 E 0.07 H 0.07 I 0.03 C Shift Assignments>> CA :: 61.010 CB :: 31.730 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 :: 8.450 HA :: 4.270 HB2 :: 1.820 HB3 :: 1.740 HG2 :: 1.400 HG3 :: 1.400 HD2 :: 1.660 HD3 :: 1.660 HE2 :: 2.960 HE3 :: 2.970 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 :: 121.150 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.36 N 0.29 D 0.15 H 0.04 C 0.04 R 0.03 K 0.02 F 0.01 E 0.01 C Shift Assignments>> CA :: 52.940 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 :: 8.230 HA :: 4.540 HB2 :: 2.640 HB3 :: 2.640 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 :: 116.350 Ave N Shift Values>> N :: 120.65(3.86) 2.ZN1 Overall Status: Residue type ZN not supported. 3.HOH1 Overall Status: Residue type HOH not supported. ########################################################################### Overall Results: #Consistent: 16 #Clerical: 0 #Suspicious: 1 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 16 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 17 #Suspicious: 0 C Shift Results: #Consistent: 33 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 109 #Duplicate: 0 #Unknown: 0 #Suspicious: 2 #Anomalous: 0 N Shift Results: #Consistent: 15 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.P1 HG2 = 0.860(S), Expected = 1.93, Std = 0.3100, ChiSquare = 5.5725e-04 1.P1 HD2 = 2.480(S), Expected = 3.65, Std = 0.3500, ChiSquare = 8.2921e-04