Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.54 G 0.2 D 0.1 F 0.09 K 0.04 I 0.01 C Shift Assignments>> CA :: 43.5782 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 3.9583 HA3 :: 3.9583 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.I2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.99 C Shift Assignments>> CA :: 64.0909 CB :: 38.1414 CG1 :: 29.3053 CG2 :: 17.9420 CD1 :: 13.8397 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 :: 9.5345 HA :: 3.8834 HB :: 1.9080 HG12 :: 1.6028 HG13 :: 1.2689 HG21 :: 0.9600 HG22 :: 0.9600 HG23 :: 0.9600 HD11 :: 0.9440 HD12 :: 0.9440 HD13 :: 0.9440 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.L3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.58 K 0.32 I 0.08 C Shift Assignments>> CA :: 57.0254 CB :: 40.4780 CD1 :: 25.1370 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 :: 8.8953 HA :: 4.0249 HB2 :: 1.7697 HB3 :: 1.5503 HD11 :: 0.9531 HD12 :: 0.9531 HD13 :: 0.9531 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) 1.D4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> F 0.34 L 0.22 D 0.2 K 0.13 I 0.05 N 0.03 C Shift Assignments>> CA :: 57.0254 CB :: 40.7035 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 :: 7.6888 HA :: 4.4135 HB2 :: 2.8249 HB3 :: 2.8235 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.I5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.99 C Shift Assignments>> CA :: 64.1576 CB :: 37.7326 CG1 :: 29.0283 CG2 :: 17.6784 CD1 :: 13.1737 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 :: 7.6110 HA :: 3.7649 HB :: 2.0940 HG12 :: 1.6871 HG13 :: 1.2677 HG21 :: 0.8865 HG22 :: 0.8865 HG23 :: 0.8865 HD11 :: 0.8622 HD12 :: 0.8622 HD13 :: 0.8622 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.L6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.94 K 0.04 C Shift Assignments>> CA :: 58.0919 CB :: 41.1527 CD1 :: 25.5609 CD2 :: 25.6531 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 :: 8.2195 HA :: 3.9803 HB2 :: 1.8577 HB3 :: 1.5608 HD11 :: 0.8288 HD12 :: 0.8288 HD13 :: 0.8288 HD21 :: 0.8715 HD22 :: 0.8715 HD23 :: 0.8715 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) 1.N7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> F 0.39 N 0.22 D 0.2 L 0.1 I 0.07 C Shift Assignments>> CA :: 56.1922 CB :: 38.8026 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.2350 HA :: 4.4443 HB2 :: 2.8988 HB3 :: 2.8382 HD21 :: 6.8246 HD22 :: 7.6122 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) 1.K8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.98 G 0.01 C Shift Assignments>> CA :: 58.9918 CB :: 32.4397 CG :: 25.3724 CE :: 42.1132 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 :: 7.7755 HA :: 4.1388 HB2 :: 2.0636 HB3 :: 1.9368 HG2 :: 1.5196 HG3 :: 1.5196 HD2 :: 1.6698 HD3 :: 1.6698 HE2 :: 2.9333 HE3 :: 2.9333 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) 1.V9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.99 C Shift Assignments>> CA :: 65.6573 CB :: 31.6183 CG1 :: 22.2285 CG2 :: 22.7047 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 :: 8.1009 HA :: 3.7642 HB :: 2.2865 HG11 :: 1.0194 HG12 :: 1.0194 HG13 :: 1.0194 HG21 :: 1.0734 HG22 :: 1.0734 HG23 :: 1.0734 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) 1.S10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 1 C Shift Assignments>> CA :: 61.7246 CB :: 62.9930 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.2369 HA :: 4.1215 HB2 :: 3.9690 HB3 :: 3.9690 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) 1.N11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> N 0.36 F 0.25 D 0.24 L 0.09 I 0.03 C Shift Assignments>> CA :: 55.2257 CB :: 38.8396 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 7.8630 HA :: 4.5406 HB2 :: 2.8644 HB3 :: 2.8310 HD21 :: 6.8677 HD22 :: 7.5971 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) 1.L12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.96 G 0.03 C Shift Assignments>> CA :: 58.1252 CB :: 42.2932 CD1 :: 23.4694 CD2 :: 23.6742 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 :: 7.7994 HA :: 4.0239 HB2 :: 1.6480 HB3 :: 1.6480 HG :: 1.2052 HD11 :: 0.8532 HD12 :: 0.8532 HD13 :: 0.8532 HD21 :: 0.7627 HD22 :: 0.7627 HD23 :: 0.7627 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) 1.F13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> F 0.99 C Shift Assignments>> CA :: 58.1919 CB :: 40.1868 CD1 :: 131.9347 CE1 :: 130.6518 CZ :: 128.7057 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 :: 7.5074 HA :: 4.4311 HB2 :: 3.2996 HB3 :: 2.8961 HD1 :: 7.3427 HD2 :: 7.3427 HE1 :: 7.1605 HE2 :: 7.1605 HZ :: 7.0529 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.NH214 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 13 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 13 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 13 #Suspicious: 0 C Shift Results: #Consistent: 43 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 100 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0