Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.K1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.89 R 0.1 C Shift Assignments>> CA :: 55.7829 CB :: 33.6428 CG :: 24.0939 CD :: 29.3529 CE :: 42.0240 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>> HA :: 3.9461 HB2 :: 1.8615 HG2 :: 1.4164 HD2 :: 1.6956 HE2 :: 2.9929 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) 1.R2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.88 K 0.11 C Shift Assignments>> CA :: 56.0932 CB :: 30.8613 CG :: 27.2942 CD :: 43.4085 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>> HA :: 4.3834 HB2 :: 1.7618 HG2 :: 1.6367 HG3 :: 1.5551 HD2 :: 3.1925 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.I3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.99 C Shift Assignments>> CA :: 60.8306 CB :: 38.7295 CG1 :: 27.1985 CG2 :: 17.4158 CD1 :: 12.7233 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.4896 HA :: 4.1837 HB :: 1.8258 HG12 :: 1.4878 HG13 :: 1.1897 HG21 :: 0.8663 HG22 :: 0.8663 HG23 :: 0.8663 HD11 :: 0.8493 HD12 :: 0.8493 HD13 :: 0.8493 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) 1.V4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.99 C Shift Assignments>> CA :: 62.2844 CB :: 32.9225 CG1 :: 20.7114 CG2 :: 21.0169 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 :: 8.3664 HA :: 4.0890 HB :: 2.0068 HG11 :: 0.9180 HG12 :: 0.9180 HG13 :: 0.9180 HG21 :: 0.8961 HG22 :: 0.8961 HG23 :: 0.8961 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) 1.Q5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> Q 0.54 K 0.42 R 0.02 C Shift Assignments>> CA :: 55.8646 CB :: 29.8302 CG :: 33.7470 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 :: 8.5121 HA :: 4.3411 HB2 :: 2.0468 HB3 :: 1.9515 HG2 :: 2.3367 HE21 :: 7.5366 HE22 :: 6.8922 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) 1.R6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.84 K 0.15 C Shift Assignments>> CA :: 55.8972 CB :: 30.8409 CG :: 27.3553 CD :: 43.2326 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 :: 8.5153 HA :: 4.3393 HB2 :: 1.8086 HB3 :: 1.7364 HG2 :: 1.6034 HD2 :: 3.1758 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.I7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.99 C Shift Assignments>> CA :: 61.4513 CB :: 38.7703 CG1 :: 27.3757 CG2 :: 17.5174 CD1 :: 12.7843 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.2451 HA :: 4.1242 HB :: 1.8512 HG12 :: 1.4626 HG13 :: 1.1980 HG21 :: 0.9073 HG22 :: 0.9073 HG23 :: 0.9073 HD11 :: 0.8630 HD12 :: 0.8630 HD13 :: 0.8630 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) 1.K8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.8 R 0.19 C Shift Assignments>> CA :: 56.7303 CB :: 32.9405 CG :: 24.7054 CD :: 29.2306 CE :: 42.2088 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 :: 8.3562 HA :: 4.2089 HB2 :: 1.7157 HG2 :: 1.3651 HD2 :: 1.6604 HE2 :: 2.9693 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) 1.D9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> D 0.35 L 0.26 K 0.14 F 0.11 N 0.1 R 0.02 C Shift Assignments>> CA :: 54.4517 CB :: 41.2615 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 :: 8.1698 HA :: 4.5272 HB2 :: 2.6327 HB3 :: 2.5416 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.F10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> F 0.99 C Shift Assignments>> CA :: 58.2278 CB :: 39.4413 CD1 :: 131.8917 CE1 :: 131.5651 CZ :: 130.0311 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 :: 8.1370 HA :: 4.5379 HB2 :: 3.1328 HB3 :: 3.0613 HD1 :: 7.2542 HE1 :: 7.3605 HZ :: 7.3108 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) 1.L11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.94 R 0.05 C Shift Assignments>> CA :: 55.5215 CB :: 42.2433 CG :: 27.1107 CD1 :: 24.8912 CD2 :: 23.5911 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 :: 8.1408 HA :: 4.2766 HB2 :: 1.6299 HB3 :: 1.5457 HG :: 1.5144 HD11 :: 0.9022 HD12 :: 0.9022 HD13 :: 0.9022 HD21 :: 0.8578 HD22 :: 0.8578 HD23 :: 0.8578 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) 1.R12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.88 K 0.11 C Shift Assignments>> CA :: 55.9462 CB :: 30.7060 CG :: 27.3146 CD :: 43.3794 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 :: 8.1166 HA :: 4.2494 HB2 :: 1.8657 HB3 :: 1.7519 HG2 :: 1.6294 HD2 :: 3.2020 HE :: 7.2298 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.NH213 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 12 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 12 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 12 #Suspicious: 0 C Shift Results: #Consistent: 51 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 89 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0