Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.2AG11 Overall Status: Residue type 2AG not supported. 1.G1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.95 R 0.02 F 0.01 C Shift Assignments>> CA :: 45.216 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 3.916 HA3 :: 4.303 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.082 Ave N Shift Values>> N :: 109.67(3.87) 1.R2 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> R 0.76 G 0.13 K 0.09 C Shift Assignments>> CA :: 56.355 CB :: 30.861 CG :: 27.431 CD :: 43.512 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 :: 7.958 HA :: 4.473 HB2 :: 1.998 HB3 :: 1.882 HG2 :: 1.645 HG3 :: 1.645 HD2 :: 3.165 HD3 :: 3.165 HE :: 7.570 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>> NE :: 125.183(A) 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.RVJ3 Overall Status: Residue type RVJ not supported. 1.T4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> T 0.99 C Shift Assignments>> CA :: 61.474 CB :: 70.870 CG2 :: 21.643 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 :: 8.434 HA :: 4.477 HB :: 4.025 HG21 :: 1.214 HG22 :: 1.214 HG23 :: 1.214 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.K5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Consistent PRTL>> K 0.58 R 0.38 G 0.02 C Shift Assignments>> CA :: 55.746 CB :: 30.227 CG :: 24.958 CD :: 29.128 CE :: 42.433 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 :: 8.749 HA :: 4.430 HB2 :: 2.000 HB3 :: 1.774 HG2 :: 1.594 HG3 :: 1.522 HD2 :: 1.771 HD3 :: 1.771 HE2 :: 3.050 HE3 :: 3.050 HZ1 :: 7.511(U) HZ2 :: 7.511(U) HZ3 :: 7.511(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 :: 126.151 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.S6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 57.097 CB :: 64.647 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.503 HA :: 4.390 HB2 :: 3.933 HB3 :: 3.679 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 114.318 Ave N Shift Values>> N :: 116.28(3.52) 1.I7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.97 A 0.02 C Shift Assignments>> CA :: 58.247 CB :: 39.203 CG1 :: 27.138 CG2 :: 17.157 CD1 :: 12.871 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 :: 8.183 HA :: 4.308 HB :: 1.805 HG12 :: 1.457 HG13 :: 1.062 HG21 :: 0.831 HG22 :: 0.831 HG23 :: 0.831 HD11 :: 0.831 HD12 :: 0.831 HD13 :: 0.831 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) N Shift Assignments>> N :: 118.610 Ave N Shift Values>> N :: 121.46(4.28) 1.P8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.98 A 0.01 C Shift Assignments>> CA :: 62.354 CB :: 32.998 CG :: 24.721 CD :: 50.150 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 :: 5.096 HB2 :: 2.409 HB3 :: 2.053 HG2 :: 1.942 HG3 :: 1.829 HD2 :: 3.608 HD3 :: 3.500 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.P9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> CA :: 63.686 CB :: 31.902 CG :: 27.541 CD :: 50.755 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 :: 4.332 HB2 :: 2.410 HB3 :: 2.127 HG2 :: 2.140 HG3 :: 2.148 HD2 :: 3.784 HD3 :: 3.707 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.I10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> CA :: 59.876 CB :: 40.174 CG1 :: 26.987 CG2 :: 17.225 CD1 :: 12.745 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 :: 7.349 HA :: 4.220 HB :: 1.533 HG12 :: 1.236 HG13 :: 0.864 HG21 :: 0.574 HG22 :: 0.574 HG23 :: 0.574 HD11 :: 0.740 HD12 :: 0.740 HD13 :: 0.740 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) N Shift Assignments>> N :: 121.164 Ave N Shift Values>> N :: 121.46(4.28) 1.F12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> F 0.4 D 0.38 K 0.15 I 0.04 C Shift Assignments>> CA :: 56.325 CB :: 40.618 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 :: 8.826 HA :: 5.035 HB2 :: 3.351 HB3 :: 2.928 HD1 :: 7.253 HD2 :: 7.253 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.P13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> CA :: 64.780 CB :: 33.168 CG :: 27.658 CD :: 51.288 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 :: 4.450 HB2 :: 2.418 HB3 :: 2.048 HG2 :: 2.185 HG3 :: 2.108 HD2 :: 4.039 HD3 :: 4.037 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.D14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.57 F 0.38 I 0.02 C Shift Assignments>> CA :: 53.648 CB :: 38.289 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 :: 7.975 HA :: 4.529 HB2 :: 3.102 HB3 :: 2.831 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 :: 114.974 Ave N Shift Values>> N :: 120.65(3.86) ########################################################################### Overall Results: #Consistent: 10 #Clerical: 1 #Suspicious: 0 #Anomalous: 1 #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: 41 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 84 #Duplicate: 0 #Unknown: 3 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 6 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 1 Error Summary: 1.R2 NE = 125.183(A), Expected = 84.63, Std = 1.6800, ChiSquare = 0.0000e+00 1.K5 HZ1 = 7.511(U) 1.K5 HZ2 = 7.511(U) 1.K5 HZ3 = 7.511(U)