Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.ACE1 Overall Status: Residue type ACE not supported. 1.V2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.98 C Shift Assignments>> CA :: 59.353 CB :: 30.284 CG1 :: 18.436 CG2 :: 17.570 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>> HA :: 4.052 HB :: 1.986 HG21 :: 0.864 HG22 :: 0.864 HG23 :: 0.864 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 :: 122.936 Ave N Shift Values>> N :: 121.14(4.54) 1.C3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.44 L 0.41 C 0.14 C Shift Assignments>> CA :: 54.003 CB :: 40.569 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.151 HA :: 4.540 HB2 :: 3.085 HB3 :: 3.046 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 :: 121.549 Ave N Shift Values>> N :: 120.17(4.64) 1.S4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 55.735 CB :: 61.302 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.183 HA :: 4.410 HB2 :: 3.909 HB3 :: 3.777 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 :: 118.572 Ave N Shift Values>> N :: 116.28(3.52) 1.E5 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.99 C Shift Assignments>> CA :: 55.058 CB :: 26.546 CG :: 31.413(S) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.246 HA :: 4.074 HB2 :: 2.013 HB3 :: 1.933 HG2 :: 2.273 HG3 :: 2.273 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 119.912 Ave N Shift Values>> N :: 120.67(3.48) 1.L6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.79 C 0.19 C Shift Assignments>> CA :: 53.020 CB :: 38.689 CG :: 24.466 CD1 :: 22.362 CD2 :: 20.667 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 :: 7.932 HA :: 4.037 HB2 :: 1.575 HB3 :: 1.459 HG :: 1.511 HD11 :: 0.826 HD12 :: 0.826 HD13 :: 0.826 HD21 :: 0.817 HD22 :: 0.817 HD23 :: 0.817 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 :: 117.665 Ave N Shift Values>> N :: 121.86(3.9) 1.C7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.66 L 0.17 C 0.15 C Shift Assignments>> CA :: 53.782 CB :: 39.525 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.684 HA :: 4.372 HB2 :: 2.946 HB3 :: 2.820 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 :: 116.425 Ave N Shift Values>> N :: 120.17(4.64) 1.W8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.5 C 0.24 W 0.1 H 0.08 E 0.06 C Shift Assignments>> CB :: 27.127 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 :: 7.584 HA :: 4.546 HB2 :: 3.258 HB3 :: 3.103 HD1 :: 7.123 HE1 :: 9.906 HE3 :: 7.114 HZ2 :: 7.374 HZ3 :: 7.035 HH2 :: 7.559 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 :: 119.785 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.NH29 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 6 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 1 #Indeterminable: 0 Typing Results: #Consistent: 6 #Suspicious: 0 #Mistyped: 1 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 7 #Suspicious: 0 C Shift Results: #Consistent: 18 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 H Shift Results: #Consistent: 44 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 7 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.E5 Typing: Mistyped 1.E5 CG = 31.413(S), Expected = 36.11, Std = 1.1900, ChiSquare = 7.9117e-05