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 0.43 L 0.31 G 0.07 F 0.05 C 0.03 K 0.03 Y 0.03 C Shift Assignments>> C :: 171.32 CA :: 43.391 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 3.9600 HA3 :: 4.0400 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.E2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 E 0.41 K 0.06 C Shift Assignments>> C :: 179.40 CA :: 60.006 CB :: 29.592 CG :: 36.401 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 9.0590 HA :: 4.0250 HB2 :: 2.1010 HG2 :: 2.3910 HG3 :: 2.3600 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.79 Ave N Shift Values>> N :: 120.67(3.48) 1.CGU3 Overall Status: Residue type CGU not supported. 1.CGU4 Overall Status: Residue type CGU not supported. 1.L5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.54 C 0.39 R 0.03 C Shift Assignments>> C :: 179.81 CA :: 57.402 CB :: 42.072 CG :: 26.892 CD1 :: 23.262 CD2 :: 25.112 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 :: 7.5060 HA :: 4.1110 HB2 :: 1.5700 HB3 :: 1.5700 HG :: 1.7820 HD11 :: 0.88000 HD12 :: 0.88000 HD13 :: 0.88000 HD21 :: 0.90600 HD22 :: 0.90600 HD23 :: 0.90600 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 :: 118.46 Ave N Shift Values>> N :: 121.86(3.9) 1.A6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.93 C 0.06 C Shift Assignments>> C :: 181.54 CA :: 55.162 CB :: 17.902 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.9450 HA :: 4.1250 HB1 :: 1.4980 HB2 :: 1.4980 HB3 :: 1.4980 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.95 Ave N Shift Values>> N :: 123.23(3.54) 1.CGU7 Overall Status: Residue type CGU not supported. 1.K8 Overall: Suspicious Typing: Suspicious SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.72 R 0.26 G 0.01 C Shift Assignments>> CA :: 56.030 CB :: 28.922 CG :: 25.242 CD :: 33.372(S) CE :: 42.156 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 :: 7.3690 HA :: 4.3570 HB2 :: 1.6310 HB3 :: 1.5940 HG2 :: 1.5400 HG3 :: 1.4400 HD2 :: 1.6880 HD3 :: 1.6010 HE2 :: 2.8960 HE3 :: 2.8960 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 :: 116.82 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 0.86 C 0.13 C Shift Assignments>> C :: 177.42 CA :: 55.981 CB :: 16.593 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.6170 HA :: 4.4240 HB1 :: 1.6100 HB2 :: 1.6100 HB3 :: 1.6100 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.64 Ave N Shift Values>> N :: 123.23(3.54) 1.HYP10 Overall Status: Residue type HYP not supported. 1.CGU11 Overall Status: Residue type CGU not supported. 1.F12 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.99 C Shift Assignments>> C :: 179.70 CA :: 59.370 CB :: 38.122 CD1 :: 124.41(S) CD2 :: 124.41(S) CE1 :: 131.58 CE2 :: 131.58 CZ :: 129.84 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 :: 8.3220 HA :: 4.5030 HB2 :: 3.2260 HB3 :: 3.1870 HD1 :: 7.3210 HE1 :: 7.3840 HZ :: 7.2990 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 :: 121.60 Ave N Shift Values>> N :: 120.45(4.18) 1.A13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.94 C 0.05 C Shift Assignments>> C :: 180.61 CA :: 54.872 CB :: 17.882 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.8930 HA :: 4.0780 HB1 :: 1.5050 HB2 :: 1.5050 HB3 :: 1.5050 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.95 Ave N Shift Values>> N :: 123.23(3.54) 1.R14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.47 R 0.4 K 0.09 G 0.02 C Shift Assignments>> C :: 179.75 CA :: 59.520 CB :: 30.362 CG :: 27.244 CD :: 42.572 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 :: 7.8670 HA :: 3.9390 HB2 :: 1.9600 HB3 :: 1.9220 HG2 :: 1.6930 HG3 :: 1.4570 HD2 :: 3.0030 HD3 :: 3.0030 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 :: 122.07 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.CGU15 Overall Status: Residue type CGU not supported. 1.L16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.58 C 0.38 R 0.01 HN Overlap>> 1.CGU4 1.CGU4 C Shift Assignments>> C :: 180.71 CA :: 57.327 CB :: 42.052 CG :: 26.792 CD1 :: 23.652 CD2 :: 24.682 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 :: 7.8740 HA :: 4.0940 HB2 :: 1.5820 HB3 :: 1.5820 HG :: 1.6410 HD11 :: 0.84400 HD12 :: 0.84400 HD13 :: 0.84400 HD21 :: 0.73900 HD22 :: 0.73900 HD23 :: 0.73900 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 :: 119.60 Ave N Shift Values>> N :: 121.86(3.9) 1.A17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.96 C 0.02 C Shift Assignments>> C :: 178.61 CA :: 53.742 CB :: 18.506 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.7270 HA :: 4.1970 HB1 :: 1.4690 HB2 :: 1.4690 HB3 :: 1.4690 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.70 Ave N Shift Values>> N :: 123.23(3.54) 1.N18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.54 L 0.12 F 0.11 C 0.1 Y 0.1 C Shift Assignments>> C :: 177.60 CA :: 53.395 CB :: 39.572 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 :: 7.7970 HA :: 4.6600 HB2 :: 2.8920 HB3 :: 2.7460 HD21 :: 7.7130 HD22 :: 6.8950 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 :: 116.93 ND2 :: 113.38 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.NH219 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 10 #Clerical: 0 #Suspicious: 1 #Anomalous: 0 #Mistyped: 1 #Indeterminable: 0 Typing Results: #Consistent: 10 #Suspicious: 1 #Mistyped: 1 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 12 #Suspicious: 0 C Shift Results: #Consistent: 48 #Duplicate: 0 #Unknown: 0 #Suspicious: 3 #Anomalous: 0 H Shift Results: #Consistent: 80 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 12 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K8 Typing: Suspicious 1.K8 CD = 33.372(S), Expected = 28.96, Std = 1.0800, ChiSquare = 4.4042e-05 1.F12 Typing: Mistyped 1.F12 CD1 = 124.41(S), Expected = 131.58, Std = 1.1800, ChiSquare = 1.2301e-09 1.F12 CD2 = 124.41(S), Expected = 131.63, Std = 1.1200, ChiSquare = 1.1452e-10