Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall Status: Residue type G not supported. 1.G2 Overall Status: Residue type G not supported. 1.G3 Overall Status: Residue type G not supported. 1.A4 Overall Status: Residue type A not supported. 1.U5 Overall Status: Residue type U not supported. 1.C6 Overall Status: Residue type C not supported. 1.U7 Overall Status: Residue type U not supported. 1.G8 Overall Status: Residue type G not supported. 1.U9 Overall Status: Residue type U not supported. 1.C10 Overall Status: Residue type C not supported. 1.A11 Overall Status: Residue type A not supported. 1.C12 Overall Status: Residue type C not supported. 1.C13 Overall Status: Residue type C not supported. 1.C14 Overall Status: Residue type C not supported. 1.C15 Overall Status: Residue type C not supported. 1.A16 Overall Status: Residue type A not supported. 1.U17 Overall Status: Residue type U not supported. 1.U18 Overall Status: Residue type U not supported. 1.G19 Overall Status: Residue type G not supported. 1.A20 Overall Status: Residue type A not supported. 1.U21 Overall Status: Residue type U not supported. 1.C22 Overall Status: Residue type C not supported. 1.G23 Overall Status: Residue type G not supported. 1.C24 Overall Status: Residue type C not supported. 1.C25 Overall Status: Residue type C not supported. 1.G26 Overall Status: Residue type G not supported. 1.A27 Overall Status: Residue type A not supported. 1.G28 Overall Status: Residue type G not supported. 1.A29 Overall Status: Residue type A not supported. 1.G30 Overall Status: Residue type G not supported. 1.G31 Overall Status: Residue type G not supported. 1.C32 Overall Status: Residue type C not supported. 1.U33 Overall Status: Residue type U not supported. 1.G34 Overall Status: Residue type G not supported. 1.A35 Overall Status: Residue type A not supported. 1.U36 Overall Status: Residue type U not supported. 1.C37 Overall Status: Residue type C not supported. 1.U38 Overall Status: Residue type U not supported. 1.G39 Overall Status: Residue type G not supported. 1.G40 Overall Status: Residue type G not supported. 1.RY41 Overall Status: Residue type RY not supported. 1.U42 Overall Status: Residue type U not supported. 1.G43 Overall Status: Residue type G not supported. 1.G44 Overall Status: Residue type G not supported. 1.RY45 Overall Status: Residue type RY not supported. 1.U46 Overall Status: Residue type U not supported. 1.A47 Overall Status: Residue type A not supported. 1.G48 Overall Status: Residue type G not supported. 1.G49 Overall Status: Residue type G not supported. 1.C50 Overall Status: Residue type C not supported. 1.G51 Overall Status: Residue type G not supported. 1.G52 Overall Status: Residue type G not supported. 1.G53 Overall Status: Residue type G not supported. 1.U54 Overall Status: Residue type U not supported. 1.C55 Overall Status: Residue type C not supported. 1.C56 Overall Status: Residue type C not supported. 1.C57 Overall Status: Residue type C not supported. 2.G1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.2179 HA2 :: 3.7355 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 2.I2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.3922 HA :: 4.0353 HB :: 1.6108 HG12 :: 1.2855 HG13 :: 1.2449 HG21 :: 0.9857 HG22 :: 0.9857 HG23 :: 0.9857 HD11 :: 0.6498 HD12 :: 0.6498 HD13 :: 0.6498 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) 2.S3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.2825 HA :: 4.3312 HB2 :: 3.6646 HB3 :: 3.7037 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) 2.Y4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.2141 HA :: 4.3997 HB2 :: 2.7819 HB3 :: 2.9513 HD1 :: 6.9889 HD2 :: 6.9841 HE1 :: 6.6761 HE2 :: 6.6825 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) 2.G5 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.2179 HA2 :: 3.7115 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 2.R6 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 :: 55.2095 CB :: 31.0759 CG :: 27.0767 CD :: 43.1732 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 :: 7.8164 HA :: 4.1995 HB2 :: 1.6706 HB3 :: 1.6563 HG2 :: 1.4667 HG3 :: 1.4315 HD2 :: 3.1208 HD3 :: 3.0902 HE :: 6.926 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 :: 120.1776 NE :: 84.7242 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 2.K7 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Anomalous PRTL>> K 0.5 C 0.39 R 0.09 C Shift Assignments>> CA :: 55.905 CB :: 32.9099 CG :: 24.5475 CD :: 28.9999 CE :: 41.8043 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 :: 8.3041 HA :: 4.1437 HB2 :: 1.6018 HB3 :: 1.545 HG2 :: 1.2623 HG3 :: 1.2298 HD2 :: 1.5228 HD3 :: 1.5029 HE2 :: 2.8722 HE3 :: 2.8295 HZ1 :: 7.4648(U) HZ2 :: 7.4648(U) HZ3 :: 7.4648(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 :: 123.5282 NZ :: 47.3444(A) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.K8 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Anomalous PRTL>> K 0.49 C 0.39 R 0.1 HN Overlap>> 2.R9 2.R9 C Shift Assignments>> CA :: 56.0845 CB :: 33.1599 CG :: 24.3261 CD :: 28.8473 CE :: 41.8676 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 :: 8.248 HA :: 3.9599 HB2 :: 1.5889 HB3 :: 1.5525 HG2 :: 1.177 HG3 :: 1.1266 HD2 :: 1.5242 HD3 :: 1.4923 HE2 :: 2.6666 HE3 :: 2.5369 HZ1 :: 7.5735(U) HZ2 :: 7.5735(U) HZ3 :: 7.5735(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 :: 125.4019 NZ :: 47.1983(A) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.R9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.43 R 0.29 K 0.26 HN Overlap>> 2.A15 2.K8 2.A15 2.K8 C Shift Assignments>> CA :: 56.0239 CB :: 28.851 CG :: 27.0916 CD :: 41.7629 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 :: 8.2744 HA :: 4.0927 HB2 :: 1.4539 HB3 :: 1.3432 HG2 :: 1.3442 HG3 :: 1.2956 HD2 :: 2.8315 HD3 :: 2.7182 HE :: 7.2176 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 :: 125.4019 NE :: 82.5798 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 2.R10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 R 0.35 K 0.25 G 0.03 C Shift Assignments>> CA :: 54.4399 CB :: 33.2594 CG :: 27.3577 CD :: 42.6299 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 :: 8.0744 HA :: 4.2348 HB2 :: 1.4357 HB3 :: 1.3181 HG2 :: 1.1818 HG3 :: 1.1266 HD2 :: 2.8133 HD3 :: 2.6986 HE :: 7.0667 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 :: 121.4119 NE :: 84.5636 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 2.Q11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.51 C 0.39 K 0.08 HN Overlap>> 2.R13 2.R13 C Shift Assignments>> CA :: 56.1769 CB :: 27.0521 CG :: 30.2013 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 :: 8.4384 HA :: 4.0262 HB2 :: 1.4612 HB3 :: 1.4671 HG2 :: 1.5979 HG3 :: 1.5773 HE21 :: 7.9682 HE22 :: 7.1228 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 :: 124.247 NE2 :: 113.4009 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 2.R12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 K 0.38 R 0.07 G 0.05 C Shift Assignments>> CA :: 56.0827 CB :: 33.268 CG :: 24.4822 CD :: 43.1006 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 :: 8.3692 HA :: 3.9927 HB2 :: 1.4904 HB3 :: 1.4671 HG2 :: 1.3341 HG3 :: 1.2408 HD2 :: 3.0805 HD3 :: 3.0547 HE :: 7.2745 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 :: 127.9644 NE :: 84.459 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 2.R13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 K 0.35 R 0.14 G 0.05 HN Overlap>> 2.Q11 2.Q11 C Shift Assignments>> CA :: 55.8693 CB :: 33.3894 CG :: 29.345 CD :: 43.1131 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 :: 8.3542 HA :: 3.3928 HB2 :: 1.9401 HB3 :: 1.843 HG2 :: 1.7756 HG3 :: 1.2234 HD2 :: 3.081 HD3 :: 3.0164 HE :: 7.54 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 :: 124.247 NE :: 84.5306 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 2.R14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.45 C 0.36 K 0.13 G 0.04 C Shift Assignments>> CA :: 55.9999 CB :: 31.0747 CG :: 26.3179 CD :: 43.1685 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 :: 8.3352 HA :: 4.0879 HB2 :: 1.5965 HB3 :: 1.5812 HG2 :: 1.4561 HG3 :: 1.3725 HD2 :: 3.0302 HD3 :: 2.9956 HE :: 7.0678 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 :: 123.649 NE :: 84.7242 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 2.A15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.98 C 0.01 HN Overlap>> 2.R9 2.R9 C Shift Assignments>> CA :: 52.3324 CB :: 19.1727 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.3608 HA :: 4.484 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.3769 Ave N Shift Values>> N :: 123.23(3.54) 2.H16 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.4491 HA :: 4.5544 HB2 :: 3.151 HB3 :: 3.596 HD2 :: 7.2482 HE1 :: 8.1319 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) 2.Q17 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.172 HA :: 4.0428 HB2 :: 2.0045 HB3 :: 1.7955 HG2 :: 2.1725 HG3 :: 2.2257 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) ########################################################################### Overall Results: #Consistent: 15 #Clerical: 0 #Suspicious: 0 #Anomalous: 2 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 10 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 7 Shift Relative Order (SRO) Results: #Consistent: 17 #Suspicious: 0 C Shift Results: #Consistent: 39 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 123 #Duplicate: 0 #Unknown: 6 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 17 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 2 Error Summary: 2.K7 HZ1 = 7.4648(U) 2.K7 HZ2 = 7.4648(U) 2.K7 HZ3 = 7.4648(U) 2.K7 NZ = 47.3444(A), Expected = 33.81, Std = 2.8100, ChiSquare = 1.4609e-06 2.K8 HZ1 = 7.5735(U) 2.K8 HZ2 = 7.5735(U) 2.K8 HZ3 = 7.5735(U) 2.K8 NZ = 47.1983(A), Expected = 33.81, Std = 2.8100, ChiSquare = 1.8930e-06