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 0.58 G 0.22 D 0.08 C 0.06 K 0.03 C Shift Assignments>> CA :: 43.680 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 4.100 HA3 :: 4.100 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.D2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.34 K 0.3 D 0.22 C 0.09 G 0.01 N 0.01 C Shift Assignments>> CA :: 56.030 CB :: 42.550 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 :: 9.020 HA :: 4.850 HB2 :: 3.100 HB3 :: 3.100 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 :: 118.590 Ave N Shift Values>> N :: 120.65(3.86) 1.C3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.49 N 0.38 C 0.07 K 0.04 C Shift Assignments>> CA :: 51.778 CB :: 40.890 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.080 HA :: 4.990 HB2 :: 2.830 HB3 :: 3.230 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 :: 114.180 Ave N Shift Values>> N :: 120.17(4.64) 1.P4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.97 P 0.02 C Shift Assignments>> CA :: 63.090 CB :: 34.920 CG :: 24.250 CD :: 50.220 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 :: 4.525 HB2 :: 2.240 HB3 :: 1.476 HG2 :: 1.780 HG3 :: 0.973 HD2 :: 3.530 HD3 :: 3.400 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.DTR5 Overall Status: Residue type DTR not supported. 1.K6 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> R 0.41 K 0.28 C 0.24 G 0.05 C Shift Assignments>> CA :: 52.690 CB :: 31.360 CG :: 25.030 CD :: 28.090 CE :: 42.810 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 :: 7.170 HA :: 4.780 HB2 :: 0.128(S) HB3 :: 0.953 HG2 :: 1.560 HG3 :: 1.392 HD2 :: 1.692 HD3 :: 1.920 HE2 :: 3.310 HE3 :: 3.310 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 :: 118.310 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.P7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.86 C 0.13 C Shift Assignments>> CA :: 65.530 CB :: 32.170 CG :: 27.800 CD :: 50.890 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 :: 4.390 HB2 :: 2.640 HB3 :: 2.360 HG2 :: 2.390 HG3 :: 2.390 HD2 :: 3.890 HD3 :: 3.460 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.W8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.56 W 0.43 C Shift Assignments>> CA :: 56.640 CB :: 27.530 CD1 :: 127.750 CE3 :: 120.380 CZ2 :: 115.310 CZ3 :: 123.010 CH2 :: 125.440 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 6.530 HA :: 5.000 HB2 :: 3.800 HB3 :: 3.490 HD1 :: 7.340 HE1 :: 10.540 HE3 :: 7.860 HZ2 :: 7.734 HZ3 :: 7.506 HH2 :: 7.515 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 110.970 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.C9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.41 C 0.32 K 0.16 N 0.08 C Shift Assignments>> CA :: 57.050 CB :: 40.410 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.370 HA :: 4.530 HB2 :: 3.295 HB3 :: 3.295 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 :: 121.390 Ave N Shift Values>> N :: 120.17(4.64) 1.NH210 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 7 #Clerical: 0 #Suspicious: 1 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 8 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 8 #Suspicious: 0 C Shift Results: #Consistent: 27 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 47 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 N Shift Results: #Consistent: 5 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K6 HB2 = 0.128(S), Expected = 1.78, Std = 0.2500, ChiSquare = 3.8955e-11