Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.D1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.39 N 0.3 D 0.14 C 0.04 H 0.04 R 0.03 P 0.02 F 0.01 Y 0.01 C Shift Assignments>> CA :: 52.376 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>> HA :: 4.248 HB2 :: 2.936 HB3 :: 2.828 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.C2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.63 R 0.16 C 0.08 D 0.05 F 0.04 Y 0.02 C Shift Assignments>> CA :: 55.409 CB :: 44.746 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.559 HA :: 4.131 HB2 :: 3.011 HB3 :: 2.621 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 :: 116.695 Ave N Shift Values>> N :: 120.17(4.64) 1.C3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.78 R 0.06 C 0.06 D 0.03 F 0.02 Y 0.01 C Shift Assignments>> CA :: 55.335 CB :: 45.088 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.178 HA :: 4.913 HB2 :: 1.901 HB3 :: 3.390 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 :: 120.084 Ave N Shift Values>> N :: 120.17(4.64) 1.HYP4 Overall Status: Residue type HYP not supported. 1.C5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.31 R 0.27 D 0.25 C 0.07 F 0.03 N 0.02 Y 0.02 C Shift Assignments>> CA :: 52.371 CB :: 43.509 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.548 HA :: 4.942 HB2 :: 3.243 HB3 :: 2.754 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 :: 121.921 Ave N Shift Values>> N :: 120.17(4.64) 1.HYP6 Overall Status: Residue type HYP not supported. 1.A7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.62 A 0.33 C 0.04 C Shift Assignments>> CB :: 20.656 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.841 HA :: 4.312 HB1 :: 1.174 HB2 :: 1.174 HB3 :: 1.174 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 118.266 Ave N Shift Values>> N :: 123.23(3.54) 1.G8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.66 R 0.17 C 0.06 F 0.04 D 0.03 Y 0.02 C Shift Assignments>> CA :: 44.468 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.177 HA2 :: 4.057 HA3 :: 3.597 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.501 Ave N Shift Values>> N :: 109.67(3.87) 1.A9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.96 C 0.03 C Shift Assignments>> CA :: 53.579 CB :: 19.278 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.162 HA :: 3.994 HB1 :: 1.230 HB2 :: 1.230 HB3 :: 1.230 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.959 Ave N Shift Values>> N :: 123.23(3.54) 1.V10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.41 P 0.28 C 0.25 R 0.02 H 0.02 C Shift Assignments>> CA :: 61.899 CB :: 32.027 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 :: 7.703 HA :: 3.920 HB :: 1.741 HG11 :: 0.770 HG12 :: 0.770 HG13 :: 0.770 HG21 :: 0.770 HG22 :: 0.770 HG23 :: 0.770 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 :: 118.039 Ave N Shift Values>> N :: 121.14(4.54) 1.R11 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> C 0.5 R 0.48 C Shift Assignments>> CA :: 57.653 CB :: 30.142 CG :: 26.391 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 :: 8.274 HA :: 3.876 HB2 :: 1.587 HB3 :: 1.694 HG2 :: 1.494 HG3 :: 1.494 HD2 :: 3.026 HD3 :: 3.026 HE :: 7.034 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 :: 124.459 NE :: 124.819(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.C12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.94 C 0.04 C Shift Assignments>> CB :: 46.501 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.753 HA :: 4.887 HB2 :: 2.946 HB3 :: 2.734 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 :: 119.838 Ave N Shift Values>> N :: 120.17(4.64) 1.R13 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> C 0.67 V 0.16 Y 0.06 N 0.04 F 0.02 H 0.01 R 0.01 C Shift Assignments>> CB :: 35.263 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 :: 8.426 HA :: 4.800 HB2 :: 1.769 HB3 :: 2.072 HG2 :: 1.570 HG3 :: 1.570 HD2 :: 3.213 HD3 :: 3.128 HE :: 6.887 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 :: 123.550 NE :: 124.610(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.F14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 Y 0.3 F 0.22 V 0.02 C Shift Assignments>> CA :: 61.807 CB :: 37.757 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 :: 9.746 HA :: 4.439 HB2 :: 3.327 HB3 :: 2.894 HD1 :: 7.093 HD2 :: 7.093 HE1 :: 7.151 HE2 :: 7.151 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 :: 130.168 Ave N Shift Values>> N :: 120.45(4.18) 1.A15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.96 C 0.03 C Shift Assignments>> CA :: 54.097 CB :: 18.346 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.709 HA :: 3.886 HB1 :: 1.277 HB2 :: 1.277 HB3 :: 1.277 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.800 Ave N Shift Values>> N :: 123.23(3.54) 1.C16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.47 D 0.21 F 0.09 C 0.07 G 0.07 Y 0.05 N 0.01 C Shift Assignments>> CA :: 55.042 CB :: 43.254 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.019 HA :: 4.145 HB2 :: 3.672 HB3 :: 3.085 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 :: 112.417 Ave N Shift Values>> N :: 120.17(4.64) 1.C17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.32 F 0.29 Y 0.21 N 0.09 C 0.06 C Shift Assignments>> CB :: 40.588 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.666 HA :: 4.306 HB2 :: 2.969 HB3 :: 2.507 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 :: 119.043 Ave N Shift Values>> N :: 120.17(4.64) 1.NH218 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 13 #Clerical: 0 #Suspicious: 0 #Anomalous: 2 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 15 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 15 #Suspicious: 0 C Shift Results: #Consistent: 25 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 80 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 14 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 2 Error Summary: 1.R11 NE = 124.819(A), Expected = 84.63, Std = 1.6800, ChiSquare = 0.0000e+00 1.R13 NE = 124.610(A), Expected = 84.63, Std = 1.6800, ChiSquare = 0.0000e+00