Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.PCA1 Overall Status: Residue type PCA not supported. 1.C2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.74 L 0.16 C 0.08 C Shift Assignments>> CA :: 55.961 CB :: 46.246 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.612 HA :: 5.215 HB2 :: 2.759 HB3 :: 2.361 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 :: 119.312 Ave N Shift Values>> N :: 120.17(4.64) 1.R3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.4 C 0.38 G 0.1 K 0.09 C Shift Assignments>> CA :: 54.523 CB :: 33.167 CG :: 26.672 CD :: 43.405 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 :: 8.765 HA :: 4.368 HB2 :: 1.528 HB3 :: 1.530 HG2 :: 1.423 HG3 :: 1.278 HD2 :: 2.920 HD3 :: 2.920 HE :: 6.950 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 :: 121.826 NE :: 83.945 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.R4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.81 G 0.11 K 0.07 HN Overlap>> 1.Y7 1.Y7 C Shift Assignments>> CB :: 31.250 CG :: 27.225 CD :: 43.351 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 :: 8.535 HA :: 4.722 HB2 :: 1.322 HB3 :: 1.461 HG2 :: 1.152 HG3 :: 1.152 HD2 :: 2.770 HD3 :: 2.770 HE :: 6.909 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 :: 123.871 NE :: 84.254 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.L5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 G 0.23 C 0.17 A 0.01 R 0.01 C Shift Assignments>> CA :: 53.917 CB :: 44.140 CG :: 27.081 CD1 :: 24.518 CD2 :: 24.002 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 :: 8.863 HA :: 4.468 HB2 :: 1.345 HB3 :: 1.345 HG :: 1.245 HD11 :: 0.547 HD12 :: 0.547 HD13 :: 0.547 HD21 :: 0.539 HD22 :: 0.539 HD23 :: 0.539 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 :: 129.373 Ave N Shift Values>> N :: 121.86(3.9) 1.C6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.62 C 0.24 L 0.12 C Shift Assignments>> CA :: 55.263 CB :: 47.802 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.759 HA :: 5.174 HB2 :: 2.436 HB3 :: 2.711 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 :: 123.114 Ave N Shift Values>> N :: 120.17(4.64) 1.Y7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.67 C 0.32 HN Overlap>> 1.R4 1.R4 C Shift Assignments>> CA :: 57.273 CB :: 39.539 CD2 :: 133.133 CE1 :: 117.875 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.486 HA :: 4.327 HB2 :: 2.680 HB3 :: 2.680 HD1 :: 6.883 HD2 :: 6.883 HE1 :: 6.521 HE2 :: 6.521 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 123.857 Ave N Shift Values>> N :: 120.52(4.2) 1.K8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Consistent PRTL>> C 0.48 K 0.35 R 0.14 C Shift Assignments>> CA :: 57.928 CB :: 29.636 CG :: 24.780 CD :: 29.074 CE :: 41.854 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 :: 8.898 HA :: 3.317 HB2 :: 1.423 HG2 :: 0.655 HG3 :: 0.500 HD2 :: 1.250 HE2 :: 2.606 HE3 :: 2.611 HZ1 :: 7.283(U) HZ2 :: 7.283(U) HZ3 :: 7.283(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 :: 125.912 NZ :: 32.417 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Q9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 Q 0.31 K 0.16 R 0.11 C Shift Assignments>> CA :: 56.977 CB :: 27.267 CG :: 34.393 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.258 HA :: 3.674 HB2 :: 1.997 HB3 :: 1.946 HG2 :: 1.991 HG3 :: 1.991 HE21 :: 6.632 HE22 :: 7.345 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 112.280 NE2 :: 112.416 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.R10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.52 C 0.34 K 0.07 G 0.05 C Shift Assignments>> CA :: 55.221 CB :: 31.049 CG :: 27.026 CD :: 43.109 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 :: 7.651 HA :: 4.357 HB2 :: 1.703 HB3 :: 1.587 HG2 :: 1.358 HG3 :: 1.238 HD2 :: 2.941 HD3 :: 2.941 HE :: 6.975 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 :: 120.997 NE :: 84.219 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.C11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.67 C 0.18 L 0.13 C Shift Assignments>> CA :: 55.434 CB :: 47.470 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.707 HA :: 5.334 HB2 :: 2.726 HB3 :: 2.210 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 :: 124.042 Ave N Shift Values>> N :: 120.17(4.64) 1.V12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.65 V 0.34 C Shift Assignments>> CA :: 60.212 CB :: 35.460 CG1 :: 20.796 CG2 :: 19.857 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 :: 8.659 HA :: 4.092 HB :: 1.737 HG11 :: 0.451 HG12 :: 0.451 HG13 :: 0.451 HG21 :: 0.601 HG22 :: 0.601 HG23 :: 0.601 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 :: 121.010 Ave N Shift Values>> N :: 121.14(4.54) 1.T13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.86 C 0.13 C Shift Assignments>> CA :: 62.133 CB :: 69.133 CG2 :: 22.446 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 :: 8.383 HA :: 4.557 HB :: 3.644 HG21 :: 0.810 HG22 :: 0.810 HG23 :: 0.810 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) N Shift Assignments>> N :: 120.586 Ave N Shift Values>> N :: 115.42(4.75) 1.Y14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.71 C 0.28 C Shift Assignments>> CA :: 56.611 CB :: 40.677 CD2 :: 132.930 CE2 :: 117.919 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.899 HA :: 4.529 HB2 :: 2.662 HB3 :: 2.585 HD1 :: 6.783 HD2 :: 6.783 HE1 :: 6.479 HE2 :: 6.479 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 128.218 Ave N Shift Values>> N :: 120.52(4.2) 1.C15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.07 C 0.03 C Shift Assignments>> CB :: 45.886 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.704 HA :: 4.903 HB2 :: 2.595 HB3 :: 2.595 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 :: 124.579 Ave N Shift Values>> N :: 120.17(4.64) 1.R16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.49 C 0.37 K 0.07 G 0.05 C Shift Assignments>> CA :: 56.083 CB :: 30.715 CG :: 26.765 CD :: 43.156 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 :: 7.819 HA :: 3.957 HB2 :: 1.488 HG2 :: 1.569 HG3 :: 1.390 HD2 :: 2.918 HD3 :: 2.918 HE :: 6.930 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 :: 122.907 NE :: 84.351 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.G17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.67 L 0.19 R 0.07 C 0.04 Y 0.01 C Shift Assignments>> CA :: 44.760 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.409 HA2 :: 3.673 HA3 :: 3.673 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.641 Ave N Shift Values>> N :: 109.67(3.87) 1.R18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.5 C 0.35 K 0.09 G 0.04 C Shift Assignments>> CA :: 55.674 CB :: 30.669 CG :: 26.725 CD :: 43.006 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 :: 8.143 HA :: 3.994 HB2 :: 1.570 HB3 :: 1.437 HG2 :: 1.332 HD2 :: 2.890 HD3 :: 2.890 HE :: 6.941 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 :: 121.147 NE :: 84.116 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.NH219 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 16 #Clerical: 1 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 17 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 17 #Suspicious: 0 C Shift Results: #Consistent: 55 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 120 #Duplicate: 0 #Unknown: 3 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 24 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K8 HZ1 = 7.283(U) 1.K8 HZ2 = 7.283(U) 1.K8 HZ3 = 7.283(U)