Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.DPN1 Overall Status: Residue type DPN not supported. 1.P2 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.99 C Shift Assignments>> C :: 171.376(S) CA :: 59.791 CB :: 29.696 CG :: 24.256 CD :: 47.193 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.243 HB2 :: 1.685 HB3 :: 1.766 HG2 :: 1.417 HG3 :: 1.688 HD2 :: 2.700 HD3 :: 3.471 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.R3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.69 G 0.3 C Shift Assignments>> C :: 170.245 CA :: 50.704 CB :: 28.569 CG :: 25.117 CD :: 41.070 CZ :: 157.188 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 :: 8.147 HA :: 4.412 HB2 :: 1.516 HB3 :: 1.706 HG2 :: 1.554 HG3 :: 1.554 HD2 :: 3.089 HD3 :: 3.089 HE :: 7.584 HH11 :: 6.943 HH12 :: 6.943 HH21 :: 7.337 HH22 :: 7.337 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 :: 117.812 NE :: 84.80 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.P4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.99 C Shift Assignments>> C :: 172.580 CA :: 60.154 CB :: 29.599 CG :: 25.022 CD :: 47.255 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.297 HB2 :: 1.836 HB3 :: 2.052 HG2 :: 1.831 HG3 :: 1.942 HD2 :: 3.526 HD3 :: 3.618 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.G5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.42 R 0.21 D 0.14 F 0.1 Y 0.06 I 0.02 G 0.01 N 0.01 C Shift Assignments>> C :: 169.692 CA :: 42.523 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.251 HA2 :: 3.692 HA3 :: 3.761 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.761 Ave N Shift Values>> N :: 109.67(3.87) 1.G6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.42 R 0.19 D 0.15 F 0.1 Y 0.06 I 0.02 G 0.01 N 0.01 C Shift Assignments>> C :: 169.678 CA :: 42.450 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.030 HA2 :: 3.757 HA3 :: 3.757 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 104.854 Ave N Shift Values>> N :: 109.67(3.87) 1.G7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.43 R 0.17 D 0.15 F 0.11 Y 0.06 I 0.02 G 0.01 N 0.01 C Shift Assignments>> C :: 169.560 CA :: 42.414 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.149 HA2 :: 3.763 HA3 :: 3.763 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.596 Ave N Shift Values>> N :: 109.67(3.87) 1.G8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.44 D 0.16 R 0.15 F 0.11 Y 0.07 I 0.02 N 0.01 G 0.01 C Shift Assignments>> C :: 169.349 CA :: 42.320 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.098 HA2 :: 3.738 HA3 :: 3.803 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.375 Ave N Shift Values>> N :: 109.67(3.87) 1.D9 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.74 G 0.25 C Shift Assignments>> C :: 171.294 CA :: 50.041 CB :: 36.637 CG :: 172.247(S) 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 :: 8.250 HA :: 4.590 HB2 :: 2.526 HB3 :: 2.719 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) N Shift Assignments>> N :: 116.880 Ave N Shift Values>> N :: 120.65(3.86) 1.G10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.42 R 0.2 D 0.14 F 0.1 Y 0.06 I 0.02 G 0.01 N 0.01 C Shift Assignments>> C :: 168.963 CA :: 42.494 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.058 HA2 :: 3.707 HA3 :: 3.640 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.253 Ave N Shift Values>> N :: 109.67(3.87) 1.D11 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.55 N 0.43 C Shift Assignments>> C :: 170.824 CA :: 49.778 CB :: 36.472 CG :: 172.152(S) 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 :: 8.047 HA :: 4.560 HB2 :: 2.411 HB3 :: 2.657 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) N Shift Assignments>> N :: 116.574 Ave N Shift Values>> N :: 120.65(3.86) 1.F12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.99 C Shift Assignments>> C :: 171.085 CA :: 54.323 CB :: 37.687 CG :: 138.076 CD1 :: 129.711 CD2 :: 129.711 CE1 :: 128.487 CE2 :: 128.487 CZ :: 126.701 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 :: 7.858 HA :: 4.474 HB2 :: 2.808 HB3 :: 3.008 HD1 :: 7.204 HD2 :: 7.204 HE1 :: 7.243 HE2 :: 7.243 HZ :: 7.175 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) N Shift Assignments>> N :: 116.029 Ave N Shift Values>> N :: 120.45(4.18) 1.E13 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.97 G 0.02 C Shift Assignments>> C :: 171.297 CA :: 52.281 CB :: 27.931 CG :: 30.618(S) CD :: 174.505(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 :: 8.091 HA :: 4.269 HB2 :: 1.744 HB3 :: 1.878 HG2 :: 2.235 HG3 :: 2.235 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 :: 117.175 Ave N Shift Values>> N :: 120.67(3.48) 1.E14 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.94 G 0.05 C Shift Assignments>> C :: 171.313 CA :: 51.994 CB :: 28.049 CG :: 30.734(S) CD :: 174.446(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 :: 7.968 HA :: 4.305 HB2 :: 1.698 HB3 :: 1.845 HG2 :: 2.172 HG3 :: 2.229 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 :: 117.810 Ave N Shift Values>> N :: 120.67(3.48) 1.I15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 170.451 CA :: 55.083 CB :: 36.632 CG1 :: 24.693 CG2 :: 15.349 CD1 :: 11.198 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 :: 8.072 HA :: 4.315 HB :: 1.734 HG12 :: 1.057 HG13 :: 1.503 HG21 :: 0.871 HG22 :: 0.871 HG23 :: 0.871 HD11 :: 0.801 HD12 :: 0.801 HD13 :: 0.801 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 :: 119.370 Ave N Shift Values>> N :: 121.46(4.28) 1.P16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.98 L 0.01 C Shift Assignments>> C :: 172.147 CA :: 59.650 CB :: 29.486 CG :: 24.954 CD :: 47.674 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.349 HB2 :: 1.795 HB3 :: 2.001 HG2 :: 1.792 HG3 :: 1.893 HD2 :: 3.536 HD3 :: 3.735 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.E17 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.99 C Shift Assignments>> C :: 171.501 CA :: 52.634 CB :: 27.536 CG :: 30.552(S) CD :: 174.526(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 :: 8.076 HA :: 4.179 HB2 :: 1.737 HB3 :: 1.872 HG2 :: 2.247 HG3 :: 2.288 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 :: 117.501 Ave N Shift Values>> N :: 120.67(3.48) 1.E18 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.93 G 0.06 C Shift Assignments>> C :: 171.086 CA :: 52.204 CB :: 27.989 CG :: 30.343(S) CD :: 174.483(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 :: 7.809 HA :: 4.208 HB2 :: 1.693 HB3 :: 1.833 HG2 :: 2.164 HG3 :: 2.164 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 :: 116.357 Ave N Shift Values>> N :: 120.67(3.48) 1.Y19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.99 C Shift Assignments>> C :: 171.467 CA :: 54.292 CB :: 36.889 CG :: 128.120 CD1 :: 130.455 CD2 :: 130.455 CE1 :: 115.323 CE2 :: 115.323 CZ :: 156.227 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 :: 7.928 HA :: 4.446 HB2 :: 2.669 HB3 :: 2.917 HD1 :: 7.017 HD2 :: 7.017 HE1 :: 6.623 HE2 :: 6.623 HH :: 9.135 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 :: 117.243 Ave N Shift Values>> N :: 120.52(4.2) 1.L20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.98 G 0.01 C Shift Assignments>> C :: 174.328 CA :: 50.652 CB :: 40.446 CG :: 24.644 CD1 :: 21.722 CD2 :: 23.343 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 :: 8.106 HA :: 4.224 HB2 :: 1.499 HB3 :: 1.541 HG :: 1.630 HD11 :: 0.828 HD12 :: 0.828 HD13 :: 0.828 HD21 :: 0.883 HD22 :: 0.883 HD23 :: 0.883 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 :: 118.452 Ave N Shift Values>> N :: 121.86(3.9) ########################################################################### Overall Results: #Consistent: 12 #Clerical: 0 #Suspicious: 2 #Anomalous: 0 #Mistyped: 5 #Indeterminable: 0 Typing Results: #Consistent: 14 #Suspicious: 0 #Mistyped: 5 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 19 #Suspicious: 0 C Shift Results: #Consistent: 78 #Duplicate: 0 #Unknown: 0 #Suspicious: 11 #Anomalous: 0 H Shift Results: #Consistent: 121 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 17 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.P2 Typing: Mistyped 1.P2 C = 171.376(S), Expected = 176.75, Std = 1.5100, ChiSquare = 3.7235e-04 1.D9 CG = 172.247(S), Expected = 179.17, Std = 1.7900, ChiSquare = 1.0991e-04 1.D11 CG = 172.152(S), Expected = 179.17, Std = 1.7900, ChiSquare = 8.8303e-05 1.E13 Typing: Mistyped 1.E13 CG = 30.618(S), Expected = 36.11, Std = 1.1900, ChiSquare = 3.9286e-06 1.E13 CD = 174.505(S), Expected = 182.40, Std = 1.7800, ChiSquare = 9.1904e-06 1.E14 Typing: Mistyped 1.E14 CG = 30.734(S), Expected = 36.11, Std = 1.1900, ChiSquare = 6.2531e-06 1.E14 CD = 174.446(S), Expected = 182.40, Std = 1.7800, ChiSquare = 7.8756e-06 1.E17 Typing: Mistyped 1.E17 CG = 30.552(S), Expected = 36.11, Std = 1.1900, ChiSquare = 3.0034e-06 1.E17 CD = 174.526(S), Expected = 182.40, Std = 1.7800, ChiSquare = 9.7072e-06 1.E18 Typing: Mistyped 1.E18 CG = 30.343(S), Expected = 36.11, Std = 1.1900, ChiSquare = 1.2584e-06 1.E18 CD = 174.483(S), Expected = 182.40, Std = 1.7800, ChiSquare = 8.6773e-06