Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.E1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.29 Q 0.28 C 0.28 R 0.07 E 0.04 C Shift Assignments>> CA :: 57.437 CB :: 28.750 CG :: 33.438 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>> HA :: 4.113 HB2 :: 2.106 HB3 :: 2.106 HG2 :: 2.426 HG3 :: 2.341 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) 1.G2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.95 C 0.04 C Shift Assignments>> CA :: 46.227 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.854 HA2 :: 4.032 HA3 :: 3.900 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.052 Ave N Shift Values>> N :: 109.67(3.87) 1.C3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.32 C 0.3 D 0.28 E 0.05 I 0.03 C Shift Assignments>> CA :: 54.707 CB :: 38.437 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.385 HA :: 4.881 HB2 :: 3.552 HB3 :: 3.003 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 :: 119.606 Ave N Shift Values>> N :: 120.17(4.64) 1.C4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.31 K 0.28 C 0.17 I 0.12 D 0.05 R 0.04 C Shift Assignments>> CA :: 58.967 CB :: 41.367 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.117 HA :: 4.331 HB2 :: 3.108 HB3 :: 3.056 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 :: 115.992 Ave N Shift Values>> N :: 120.17(4.64) 1.T5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> T 0.91 C 0.08 C Shift Assignments>> CA :: 62.555 CB :: 68.702 CG2 :: 21.766 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 :: 8.036 HA :: 4.227 HB :: 4.384 HG21 :: 1.096 HG22 :: 1.096 HG23 :: 1.096 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) 1.D6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> D 0.69 C 0.12 K 0.08 Y 0.03 R 0.03 G 0.02 C Shift Assignments>> CA :: 50.758 CB :: 41.542 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 :: 8.036 HA :: 5.016 HB2 :: 3.114 HB3 :: 2.657 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) 1.P7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.83 C 0.16 C Shift Assignments>> CA :: 64.652 CB :: 32.256 CG :: 27.419 CD :: 51.084 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 :: 4.235 HB2 :: 2.326 HB3 :: 1.879 HG2 :: 1.981 HG3 :: 1.981 HD2 :: 3.897 HD3 :: 3.857 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.R8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.48 C 0.39 K 0.09 G 0.02 C Shift Assignments>> CA :: 56.496 CB :: 29.894 CG :: 27.206 CD :: 42.763 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 :: 8.281 HA :: 4.146 HB2 :: 1.839 HB3 :: 1.689 HG2 :: 1.550 HG3 :: 1.550 HD2 :: 3.117 HD3 :: 3.117 HE :: 7.322 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.C9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.33 D 0.32 C 0.17 K 0.11 I 0.04 C Shift Assignments>> CA :: 56.421 CB :: 40.496 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.848 HA :: 4.575 HB2 :: 3.415 HB3 :: 2.951 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 :: 118.040 Ave N Shift Values>> N :: 120.17(4.64) 1.R10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.45 C 0.38 K 0.12 G 0.04 C Shift Assignments>> CA :: 57.013 CB :: 29.632 CG :: 26.766 CD :: 43.082 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 :: 8.004 HA :: 4.108 HB2 :: 1.708 HB3 :: 1.708 HG2 :: 1.446 HG3 :: 1.415 HD2 :: 3.062 HD3 :: 3.062 HE :: 7.030 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 :: 118.926 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.IYR11 Overall Status: Residue type IYR not supported. 1.Q12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.33 K 0.28 C 0.24 E 0.07 R 0.05 C Shift Assignments>> CA :: 55.619 CB :: 28.784 CG :: 33.988 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.011 HA :: 4.190 HB2 :: 1.879 HB3 :: 1.879 HG2 :: 2.148 HG3 :: 2.076 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 118.692 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.C13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 Y 0.32 D 0.16 E 0.12 I 0.03 C Shift Assignments>> CA :: 55.069 CB :: 38.019 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.152 HA :: 4.572 HB2 :: 3.058 HB3 :: 3.001 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 :: 123.548 Ave N Shift Values>> N :: 120.17(4.64) 1.Y14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.4 C 0.3 I 0.12 E 0.1 D 0.06 C Shift Assignments>> CA :: 57.135 CB :: 38.199 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 :: 8.109 HA :: 4.592 HB2 :: 3.013 HB3 :: 2.832 HD1 :: 7.036 HD2 :: 7.036 HE1 :: 6.727 HE2 :: 6.727 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 :: 120.420 Ave N Shift Values>> N :: 120.52(4.2) 1.K15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Consistent PRTL>> K 0.48 C 0.36 R 0.13 C Shift Assignments>> CA :: 55.459 CB :: 33.188 CG :: 24.951 CD :: 29.927 CE :: 42.189 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 :: 7.948 HA :: 4.284 HB2 :: 1.782 HB3 :: 1.612 HG2 :: 1.202 HG3 :: 1.202 HD2 :: 1.384 HD3 :: 1.384 HE2 :: 3.103 HE3 :: 3.015 HZ1 :: 7.881(U) HZ2 :: 7.881(U) HZ3 :: 7.881(U) 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 :: 123.179 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) ########################################################################### Overall Results: #Consistent: 13 #Clerical: 1 #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: 39 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 83 #Duplicate: 0 #Unknown: 3 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 9 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K15 HZ1 = 7.881(U) 1.K15 HZ2 = 7.881(U) 1.K15 HZ3 = 7.881(U)