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 0.08 F 0.05 C 0.03 K 0.03 Y 0.03 C Shift Assignments>> CA :: 43.406 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 3.9420 HA3 :: 4.0190 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.E2 Overall: Mistyped Typing: Mistyped SRO: Suspicious C Shifts: Anomalous H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.99 C Shift Assignments>> CA :: 57.923 CB :: 33.017 CG :: 59.853(A) 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 :: 8.9450 HA :: 4.0280 HB2 :: 2.0980 HG2 :: 2.3810 HG3 :: 2.3590 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) SRO Rule Breaks>> (CA > CG : 1.0000) 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 0.58 C 0.38 R 0.01 C Shift Assignments>> CA :: 57.468 CB :: 41.550 CG :: 26.819 CD1 :: 25.140 CD2 :: 23.270 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 :: 7.5000 HA :: 4.1090 HB2 :: 1.8230 HB3 :: 1.5710 HG :: 1.7650 HD11 :: 0.90000 HD12 :: 0.90000 HD13 :: 0.90000 HD21 :: 0.87200 HD22 :: 0.87200 HD23 :: 0.87200 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 :: 118.55 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>> CA :: 55.110 CB :: 18.090 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.9300 HA :: 4.1000 HB1 :: 1.4860 HB2 :: 1.4860 HB3 :: 1.4860 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.76 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 0.25 G 0.01 C Shift Assignments>> CA :: 56.220 CB :: 28.970 CG :: 25.177 CD :: 33.301(S) CE :: 42.194 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 :: 7.3970 HA :: 4.3450 HB2 :: 1.6490 HB3 :: 1.5990 HG2 :: 1.5520 HG3 :: 1.4570 HD2 :: 1.7260 HD3 :: 1.6570 HE2 :: 2.9090 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 :: 116.95 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 0.97 C 0.02 HN Overlap>> 1.A17 1.A17 C Shift Assignments>> CA :: 53.420 CB :: 18.120 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.6650 HA :: 4.1720 HB1 :: 1.4220 HB2 :: 1.4220 HB3 :: 1.4220 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.90 Ave N Shift Values>> N :: 123.23(3.54) 1.P10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.86 C 0.06 R 0.04 K 0.02 C Shift Assignments>> CB :: 31.417 CG :: 28.079 CD :: 50.506 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 :: 4.4240 HB2 :: 2.3980 HB3 :: 1.9170 HG2 :: 2.1450 HG3 :: 2.0190 HD2 :: 3.7810 HD3 :: 3.6670 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.CGU11 Overall Status: Residue type CGU not supported. 1.F12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.41 Y 0.3 C 0.27 C Shift Assignments>> CA :: 59.500 CB :: 38.201 CD1 :: 131.36 CE1 :: 131.36 CZ :: 129.69 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 :: 8.2500 HA :: 4.4820 HB2 :: 3.1980 HD1 :: 7.3040 HE1 :: 7.3710 HZ :: 7.2970 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 :: 121.38 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>> CA :: 54.910 CB :: 17.870 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.7890 HA :: 4.0490 HB1 :: 1.4710 HB2 :: 1.4710 HB3 :: 1.4710 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.86 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 0.39 K 0.1 G 0.01 HN Overlap>> 1.Y19 1.Y19 C Shift Assignments>> CA :: 59.440 CB :: 30.398 CG :: 27.284 CD :: 42.478 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 :: 7.8450 HA :: 3.9230 HB2 :: 1.9430 HB3 :: 1.9280 HG2 :: 1.6830 HG3 :: 1.4560 HD2 :: 3.0110 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 :: 121.76 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 0.59 C 0.36 R 0.02 C Shift Assignments>> CA :: 57.085 CB :: 42.100 CG :: 26.745 CD1 :: 23.650 CD2 :: 24.810 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 :: 7.8140 HA :: 4.0640 HB2 :: 1.6660 HB3 :: 1.5570 HG :: 1.6280 HD11 :: 0.81700 HD12 :: 0.81700 HD13 :: 0.81700 HD21 :: 0.77300 HD22 :: 0.77300 HD23 :: 0.77300 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 :: 119.10 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 0.97 C 0.02 HN Overlap>> 1.A9 1.A9 C Shift Assignments>> CA :: 53.630 CB :: 18.410 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.6910 HA :: 4.1770 HB1 :: 1.4330 HB2 :: 1.4330 HB3 :: 1.4330 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.90 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 0.53 F 0.12 Y 0.12 C 0.12 L 0.09 C Shift Assignments>> CA :: 53.791 CB :: 39.144 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 :: 7.7480 HA :: 4.6330 HB2 :: 2.7670 HB3 :: 2.6650 HD21 :: 7.5950 HD22 :: 6.8330 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 :: 116.04 ND2 :: 113.25 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.Y19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.62 C 0.36 HN Overlap>> 1.R14 1.R14 C Shift Assignments>> CA :: 58.295 CB :: 38.720 CD1 :: 133.07 CE1 :: 118.20 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 :: 7.7830 HA :: 4.4580 HB2 :: 3.1260 HB3 :: 3.0620 HD1 :: 7.2900 HE1 :: 6.8580 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 :: 121.71 Ave N Shift Values>> N :: 120.52(4.2) 1.NH220 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 12 #Clerical: 0 #Suspicious: 1 #Anomalous: 0 #Mistyped: 1 #Indeterminable: 0 Typing Results: #Consistent: 12 #Suspicious: 1 #Mistyped: 1 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 13 #Suspicious: 1 C Shift Results: #Consistent: 43 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 1 H Shift Results: #Consistent: 90 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 12 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.E2 Typing: Mistyped 1.E2 CG = 59.853(A), Expected = 36.11, Std = 1.1900, ChiSquare = 1.4372e-88 1.E2 SRO Rule Break>> CA > CG : 1 1.K8 Typing: Suspicious 1.K8 CD = 33.301(S), Expected = 28.96, Std = 1.0800, ChiSquare = 5.8336e-05