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 0.88 R 0.11 C Shift Assignments>> CA :: 55.7416 CB :: 33.5949 CG :: 24.1539 CD :: 29.2800 CE :: 42.0452 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 :: 3.9942 HB2 :: 1.8798 HG2 :: 1.4352 HD2 :: 1.7052 HE2 :: 3.0019 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 0.89 K 0.09 C Shift Assignments>> CA :: 56.2975 CB :: 30.7417 CG :: 27.1956 CD :: 43.4256 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 :: 4.3903 HB2 :: 1.7713 HG2 :: 1.6462 HG3 :: 1.5797 HD2 :: 3.1903 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 :: 60.8942 CB :: 38.7623 CG1 :: 27.3631 CG2 :: 17.5471 CD1 :: 12.7456 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 :: 8.4914 HA :: 4.1848 HB :: 1.8314 HG12 :: 1.4932 HG13 :: 1.1930 HG21 :: 0.8718 HG22 :: 0.8718 HG23 :: 0.8718 HD11 :: 0.8546 HD12 :: 0.8546 HD13 :: 0.8546 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 :: 62.3160 CB :: 32.8110 CG1 :: 20.7088 CG2 :: 20.9708 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 :: 8.3480 HA :: 4.0894 HB :: 2.0160 HG11 :: 0.9233 HG12 :: 0.9233 HG13 :: 0.9233 HG21 :: 0.9009 HG22 :: 0.9009 HG23 :: 0.9009 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 0.53 K 0.42 R 0.03 C Shift Assignments>> CA :: 55.7849 CB :: 29.6990 CG :: 33.7846 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 :: 8.5162 HA :: 4.3261 HB2 :: 2.0451 HB3 :: 1.9617 HG2 :: 2.3399 HE21 :: 7.5478 HE22 :: 6.8874 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 0.88 K 0.11 C Shift Assignments>> CA :: 56.1312 CB :: 30.7657 CG :: 27.3116 CD :: 43.3943 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 :: 8.5228 HA :: 4.3424 HB2 :: 1.8106 HB3 :: 1.7437 HG2 :: 1.6041 HD2 :: 3.1602 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 :: 61.4548 CB :: 38.7434 CG1 :: 27.3557 CG2 :: 17.6247 CD1 :: 12.7451 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 :: 8.2204 HA :: 4.1199 HB :: 1.8648 HG12 :: 1.4725 HG13 :: 1.2016 HG21 :: 0.9113 HG22 :: 0.9113 HG23 :: 0.9113 HD11 :: 0.8584 HD12 :: 0.8584 HD13 :: 0.8584 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 0.82 R 0.17 C Shift Assignments>> CA :: 56.8610 CB :: 32.9518 CG :: 24.6981 CD :: 29.3060 CE :: 42.1664 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 :: 8.3669 HA :: 4.1827 HB2 :: 1.7282 HG2 :: 1.4148 HG3 :: 1.3607 HD2 :: 1.6664 HE2 :: 2.9705 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 0.31 L 0.24 K 0.12 F 0.11 N 0.09 Y 0.08 R 0.01 C Shift Assignments>> CA :: 54.6249 CB :: 41.1648 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 :: 8.1989 HA :: 4.5271 HB2 :: 2.6603 HB3 :: 2.5861 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 0.51 Y 0.48 C Shift Assignments>> CA :: 58.1834 CB :: 39.3858 CD1 :: 131.9164 CE1 :: 131.5533 CZ :: 130.0244 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 :: 8.0916 HA :: 4.4836 HB2 :: 3.1520 HB3 :: 3.0940 HD1 :: 7.2338 HE1 :: 7.3341 HZ :: 7.2784 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 0.92 R 0.05 A 0.02 C Shift Assignments>> CA :: 55.7849 CB :: 42.1586 CG :: 26.8786 CD1 :: 25.0691 CD2 :: 23.3820 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 :: 8.1096 HA :: 4.2236 HB2 :: 1.6599 HG :: 1.5414 HD11 :: 0.9122 HD12 :: 0.9122 HD13 :: 0.9122 HD21 :: 0.8661 HD22 :: 0.8661 HD23 :: 0.8661 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 :: 56.8939 CB :: 30.7373 CG :: 27.2548 CD :: 43.3775 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 :: 8.0267 HA :: 4.1757 HB2 :: 1.7662 HG2 :: 1.6037 HG3 :: 1.5448 HD2 :: 3.1574 HE :: 7.2016 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.K13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.79 R 0.2 C Shift Assignments>> CA :: 56.8744 CB :: 32.8382 CG :: 24.8077 CD :: 29.1573 CE :: 42.1561 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 :: 8.1110 HA :: 4.1663 HB2 :: 1.6453 HG2 :: 1.2933 HG3 :: 1.1952 HD2 :: 1.5922 HE2 :: 2.9175 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.Y14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> Y 0.99 C Shift Assignments>> CA :: 57.7604 CB :: 38.7696 CD1 :: 133.2238 CE1 :: 118.1775 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 :: 8.0948 HA :: 4.5083 HB2 :: 3.0558 HB3 :: 2.8460 HD1 :: 7.0740 HE1 :: 6.8050 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) 1.A15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.98 C Shift Assignments>> CA :: 53.0085 CB :: 18.9762 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.0800 HA :: 4.1346 HB1 :: 1.2876 HB2 :: 1.2876 HB3 :: 1.2876 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.Q16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> Q 0.47 K 0.44 R 0.05 I 0.01 C Shift Assignments>> CA :: 56.8887 CB :: 29.2043 CG :: 33.8603 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 :: 8.1856 HA :: 4.1798 HB2 :: 1.9808 HG2 :: 2.2596 HE21 :: 7.4672 HE22 :: 6.8530 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.W17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> W 0.99 C Shift Assignments>> CA :: 57.5052 CB :: 29.1518 CD1 :: 127.1044 CE3 :: 120.8067 CZ2 :: 114.6495 CZ3 :: 122.1784 CH2 :: 124.6891 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 :: 8.0466 HA :: 4.6043 HB2 :: 3.3327 HB3 :: 3.2593 HD1 :: 7.2309 HE1 :: 10.1698 HE3 :: 7.5641 HZ2 :: 7.4792 HZ3 :: 7.1392 HH2 :: 7.2350 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) 1.L18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.91 R 0.05 A 0.02 C Shift Assignments>> CA :: 55.0729 CB :: 42.6075 CG :: 26.7453 CD1 :: 25.0382 CD2 :: 23.5165 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 :: 7.8885 HA :: 4.1330 HB2 :: 1.4794 HG :: 1.3966 HD11 :: 0.8356 HD12 :: 0.8356 HD13 :: 0.8356 HD21 :: 0.7985 HD22 :: 0.7985 HD23 :: 0.7985 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.A19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.98 C Shift Assignments>> CA :: 52.5283 CB :: 19.3285 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.8430 HA :: 4.1090 HB1 :: 1.3586 HB2 :: 1.3586 HB3 :: 1.3586 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.NH220 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 19 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 19 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 19 #Suspicious: 0 C Shift Results: #Consistent: 79 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 138 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0