Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.ACE1 Overall Status: Residue type ACE not supported. 1.Y2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.64 C 0.35 C Shift Assignments>> CA :: 58.425 CB :: 38.966 CD1 :: 133.016 CD2 :: 133.016 CE1 :: 118.118 CE2 :: 118.118 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 :: 8.046 HA :: 4.536 HB2 :: 3.090 HB3 :: 2.932 HD1 :: 7.156 HD2 :: 7.156 HE1 :: 6.858 HE2 :: 6.858 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 :: 125.240 Ave N Shift Values>> N :: 120.52(4.2) 1.G3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 L 0.11 C 0.03 R 0.01 F 0.01 C Shift Assignments>> CA :: 45.206 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.502 HA2 :: 4.011 HA3 :: 3.936 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.572 Ave N Shift Values>> N :: 109.67(3.87) 1.R4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.52 C 0.42 G 0.05 C Shift Assignments>> CA :: 56.317 CB :: 30.850 CG :: 27.086 CD :: 43.144 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 :: 8.008 HA :: 4.386 HB2 :: 1.980 HB3 :: 1.830 HG2 :: 1.677 HG3 :: 1.677 HD2 :: 3.229 HD3 :: 3.229 HE :: 7.810 HH21 :: 6.737 HH22 :: 6.737 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 :: 119.746 NE :: 84.509 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.E5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.52 C 0.47 C Shift Assignments>> CA :: 58.010 CB :: 29.395 CG :: 35.778 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 :: 8.911 HA :: 4.289 HB2 :: 2.127 HB3 :: 2.038 HG2 :: 2.390 HG3 :: 2.390 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 :: 121.225 Ave N Shift Values>> N :: 120.67(3.48) 1.D6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.28 L 0.16 F 0.16 N 0.15 Y 0.14 C 0.08 C Shift Assignments>> CA :: 55.072 CB :: 40.181 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 :: 8.341 HA :: 4.534 HB2 :: 2.737 HB3 :: 2.737 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 :: 118.697 Ave N Shift Values>> N :: 120.65(3.86) 1.L7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.59 C 0.35 A 0.02 R 0.01 G 0.01 C Shift Assignments>> CA :: 56.258 CB :: 42.191 CG :: 26.909 CD1 :: 22.870 CD2 :: 24.469 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 :: 7.838 HA :: 4.261 HB2 :: 1.752 HB3 :: 1.601 HG :: 1.679 HD11 :: 0.861 HD12 :: 0.861 HD13 :: 0.861 HD21 :: 0.930 HD22 :: 0.930 HD23 :: 0.930 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 :: 120.164 Ave N Shift Values>> N :: 121.86(3.9) 1.D8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.25 F 0.18 Y 0.17 L 0.15 N 0.13 C 0.1 C Shift Assignments>> CA :: 55.495 CB :: 40.032 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 :: 8.177 HA :: 4.625 HB2 :: 2.796 HB3 :: 2.796 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 :: 120.704 Ave N Shift Values>> N :: 120.65(3.86) 1.V9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.88 C 0.11 C Shift Assignments>> CA :: 65.280 CB :: 31.950 CG1 :: 20.649 CG2 :: 21.155 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 :: 7.886 HA :: 3.846 HB :: 2.191 HG11 :: 0.978 HG12 :: 0.978 HG13 :: 0.978 HG21 :: 1.056 HG22 :: 1.056 HG23 :: 1.056 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 :: 119.805 Ave N Shift Values>> N :: 121.14(4.54) 1.L10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.54 C 0.43 R 0.01 C Shift Assignments>> CA :: 57.352 CB :: 41.709 CG :: 26.995 CD1 :: 22.781 CD2 :: 24.469 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 :: 8.049 HA :: 4.172 HB2 :: 1.834 HB3 :: 1.633 HG :: 1.730 HD11 :: 0.897 HD12 :: 0.897 HD13 :: 0.897 HD21 :: 0.931 HD22 :: 0.931 HD23 :: 0.931 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 :: 121.336 Ave N Shift Values>> N :: 121.86(3.9) 1.G11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.05 C 0.05 C Shift Assignments>> CA :: 46.721 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.148 HA2 :: 3.944 HA3 :: 3.898 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.627 Ave N Shift Values>> N :: 109.67(3.87) 1.L12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 C 0.39 R 0.01 G 0.01 A 0.01 C Shift Assignments>> CA :: 57.015 CB :: 42.225 CG :: 26.845 CD1 :: 22.786 CD2 :: 24.437 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 :: 8.043 HA :: 4.226 HB2 :: 1.858 HB3 :: 1.619 HG :: 1.771 HD11 :: 0.902 HD12 :: 0.902 HD13 :: 0.902 HD21 :: 0.933 HD22 :: 0.933 HD23 :: 0.933 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 :: 120.586 Ave N Shift Values>> N :: 121.86(3.9) 1.T13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.96 C 0.03 C Shift Assignments>> CA :: 64.296 CB :: 69.568 CG2 :: 20.775 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.999 HA :: 4.099 HB :: 4.175 HG21 :: 1.092 HG22 :: 1.092 HG23 :: 1.092 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 112.449 Ave N Shift Values>> N :: 115.42(4.75) 1.F14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.64 C 0.35 C Shift Assignments>> CA :: 58.794 CB :: 39.043 CD1 :: 131.569 CD2 :: 131.569 CE1 :: 131.246 CE2 :: 131.246 CZ :: 129.687 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 :: 7.957 HA :: 4.612 HB2 :: 3.245 HB3 :: 3.118 HD1 :: 7.302 HD2 :: 7.302 HE1 :: 7.331 HE2 :: 7.331 HZ :: 7.275 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 :: 120.363 Ave N Shift Values>> N :: 120.45(4.18) 1.R15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.52 C 0.41 G 0.06 C Shift Assignments>> CA :: 56.279 CB :: 30.721 CG :: 27.232 CD :: 43.262 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 :: 7.877 HA :: 4.284 HB2 :: 1.950 HB3 :: 1.833 HG2 :: 1.741 HG3 :: 1.675 HD2 :: 3.218 HD3 :: 3.218 HE :: 7.226 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 :: 120.712 NE :: 84.313 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.NH216 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 14 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 14 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 14 #Suspicious: 0 C Shift Results: #Consistent: 52 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 105 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 16 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0