Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.I1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.93 G 0.06 C Shift Assignments>> CA :: 63.214 CB :: 42.049 CG1 :: 29.471 CG2 :: 18.973 CD1 :: 15.600 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>> HA :: 3.671 HB :: 1.827 HG12 :: 1.406 HG13 :: 1.127 HG21 :: 0.803 HG22 :: 0.803 HG23 :: 0.803 HD11 :: 0.871 HD12 :: 0.871 HD13 :: 0.871 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.F2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> F 0.34 K 0.23 I 0.17 R 0.15 L 0.06 G 0.02 D 0.01 C Shift Assignments>> CA :: 60.549 CB :: 42.263 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>> HA :: 4.691 HB2 :: 3.091 HB3 :: 3.028 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.W3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.41 W 0.18 K 0.15 R 0.12 H 0.09 I 0.01 C Shift Assignments>> CA :: 60.397 CB :: 32.129 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 :: 7.705 HA :: 4.520 HB2 :: 3.152 HB3 :: 3.152 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) N Shift Assignments>> N :: 123.318 NE1 :: 128.394 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.L4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.84 R 0.12 L 0.02 C Shift Assignments>> CA :: 58.371 CB :: 45.252 CG :: 29.375 CD1 :: 26.698 CD2 :: 26.072 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 :: 6.973 HA :: 4.062 HB2 :: 1.206 HB3 :: 1.109 HG :: 1.190 HD11 :: 0.793 HD12 :: 0.793 HD13 :: 0.793 HD21 :: 0.718 HD22 :: 0.718 HD23 :: 0.718 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 :: 121.833 Ave N Shift Values>> N :: 121.86(3.9) 1.F5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.36 K 0.26 I 0.17 R 0.08 L 0.07 D 0.01 C Shift Assignments>> CA :: 60.069 CB :: 41.825 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 :: 7.566 HA :: 4.600 HB2 :: 3.211 HB3 :: 2.968 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 :: 117.929 Ave N Shift Values>> N :: 120.45(4.18) 1.R6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.99 C Shift Assignments>> CA :: 59.213 CB :: 33.290 CG :: 29.689 CD :: 46.016 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 :: 7.998 HA :: 4.268 HB2 :: 1.895 HB3 :: 1.754 HG2 :: 1.605 HG3 :: 1.605 HD2 :: 3.149 HD3 :: 3.149 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 :: 121.321 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.G7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.72 A 0.15 N 0.05 L 0.03 D 0.01 C Shift Assignments>> CA :: 48.019 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.955 HA2 :: 3.970 HA3 :: 3.903 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.423 Ave N Shift Values>> N :: 109.67(3.87) 1.K8 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.72 R 0.27 C Shift Assignments>> CA :: 59.324 CB :: 35.940 CG :: 27.395 CD :: 31.795 CE :: 44.839(S) 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 :: 8.030 HA :: 4.349 HB2 :: 1.907 HB3 :: 1.801 HG2 :: 1.476 HG3 :: 1.476 HD2 :: 1.713 HD3 :: 1.713 HE2 :: 3.013 HE3 :: 3.013 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 :: 120.272 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>> L 0.59 A 0.28 V 0.09 K 0.02 C Shift Assignments>> CA :: 55.583 CB :: 21.608 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.210 HA :: 4.323 HB1 :: 1.398 HB2 :: 1.398 HB3 :: 1.398 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.485 Ave N Shift Values>> N :: 123.23(3.54) 1.D10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.4 L 0.27 F 0.11 K 0.09 D 0.06 G 0.05 C Shift Assignments>> CA :: 57.191 CB :: 43.312 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 :: 8.154 HA :: 4.622 HB2 :: 2.726 HB3 :: 2.702 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 :: 118.008 Ave N Shift Values>> N :: 120.65(3.86) 1.V11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> CA :: 65.571 CB :: 35.421 CG1 :: 23.521 CG2 :: 23.521 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 :: 7.793 HA :: 4.072 HB :: 2.140 HG11 :: 0.962 HG12 :: 0.962 HG13 :: 0.962 HG21 :: 0.962 HG22 :: 0.962 HG23 :: 0.962 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 :: 118.837 Ave N Shift Values>> N :: 121.14(4.54) 1.A12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.59 A 0.28 V 0.09 K 0.02 C Shift Assignments>> CA :: 55.583 CB :: 21.608 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.113 HA :: 4.324 HB1 :: 1.401 HB2 :: 1.401 HB3 :: 1.401 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.138 Ave N Shift Values>> N :: 123.23(3.54) 1.L13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.9 R 0.06 L 0.03 C Shift Assignments>> CA :: 57.691 CB :: 45.368 CG :: 29.732 CD1 :: 25.505 CD2 :: 25.505 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 :: 7.825 HA :: 4.322 HB2 :: 1.703 HB3 :: 1.628 HG :: 1.695 HD11 :: 0.888 HD12 :: 0.888 HD13 :: 0.888 HD21 :: 0.888 HD22 :: 0.888 HD23 :: 0.888 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 :: 119.912 Ave N Shift Values>> N :: 121.86(3.9) 1.NH214 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 12 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 1 #Indeterminable: 0 Typing Results: #Consistent: 12 #Suspicious: 0 #Mistyped: 1 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 13 #Suspicious: 0 C Shift Results: #Consistent: 40 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 H Shift Results: #Consistent: 87 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 12 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K8 Typing: Mistyped 1.K8 CE = 44.839(S), Expected = 41.89, Std = 0.8200, ChiSquare = 3.2272e-04