Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.28J5 Overall Status: Residue type 28J not supported. 1.ZAE1 Overall Status: Residue type ZAE not supported. 1.I2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.9 G 0.07 A 0.01 C Shift Assignments>> C :: 172.636 CA :: 58.936 CB :: 42.461 CG1 :: 26.988 CG2 :: 17.171 CD1 :: 14.586 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 :: 8.623 HA :: 5.185 HB :: 1.073 HG12 :: 0.396 HG13 :: 1.236 HG21 :: 0.262 HG22 :: 0.262 HG23 :: 0.262 HD11 :: 0.522 HD12 :: 0.522 HD13 :: 0.522 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 :: 129.539 Ave N Shift Values>> N :: 121.46(4.28) 1.S3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.84 T 0.15 C Shift Assignments>> C :: 172.656 CA :: 57.104 CB :: 66.587 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.252 HA :: 5.440 HB2 :: 3.736 HB3 :: 3.689 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 :: 120.235 Ave N Shift Values>> N :: 116.28(3.52) 1.DGN4 Overall Status: Residue type DGN not supported. 1.I6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.84 A 0.15 C Shift Assignments>> C :: 176.148 CA :: 57.191 CB :: 38.475 CG1 :: 26.917 CG2 :: 18.300 CD1 :: 12.445 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 :: 8.384 HA :: 5.541 HB :: 1.895 HG12 :: 1.067 HG13 :: 1.358 HG21 :: 1.128 HG22 :: 1.128 HG23 :: 1.128 HD11 :: 0.768 HD12 :: 0.768 HD13 :: 0.768 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 :: 121.110 Ave N Shift Values>> N :: 121.46(4.28) 1.S7 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> S 0.97 T 0.02 C Shift Assignments>> C :: 177.118 CA :: 60.811 CB :: 64.960 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 10.958(S) HA :: 4.508 HB2 :: 3.686 HB3 :: 4.065 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 :: 126.718 Ave N Shift Values>> N :: 116.28(3.52) 1.DTH8 Overall Status: Residue type DTH not supported. 1.A9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.89 I 0.1 C Shift Assignments>> C :: 178.254 CA :: 55.714 CB :: 19.020 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.741 HA :: 4.091 HB1 :: 1.471 HB2 :: 1.471 HB3 :: 1.471 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 128.054 Ave N Shift Values>> N :: 123.23(3.54) 1.XXX10 Overall Status: Residue type XXX not supported. 1.I11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 172.983 CA :: 60.547 CB :: 38.306 CG1 :: 27.792 CG2 :: 17.459 CD1 :: 12.832 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 :: 8.500 HA :: 4.032 HB :: 1.798 HG12 :: 0.997 HG13 :: 1.502 HG21 :: 0.689 HG22 :: 0.689 HG23 :: 0.689 HD11 :: 0.684 HD12 :: 0.684 HD13 :: 0.684 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 :: 117.961 Ave N Shift Values>> N :: 121.46(4.28) ########################################################################### Overall Results: #Consistent: 5 #Clerical: 0 #Suspicious: 1 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 6 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 6 #Suspicious: 0 C Shift Results: #Consistent: 27 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 45 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 N Shift Results: #Consistent: 6 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.S7 H = 10.958(S), Expected = 8.28, Std = 0.5900, ChiSquare = 5.6526e-06