Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.M1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> M 0.58 C 0.41 C Shift Assignments>> CA :: 54.700 CB :: 33.195 CG :: 30.609 CE :: 16.785 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> HA :: 4.156 HB2 :: 2.199 HB3 :: 2.199 HG2 :: 2.480 HG3 :: 2.635 HE1 :: 2.102 HE2 :: 2.102 HE3 :: 2.102 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) 1.C2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.28 Y 0.27 I 0.19 N 0.17 C 0.07 C Shift Assignments>> CB :: 39.690 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.208 HA :: 4.870 HB2 :: 2.754 HB3 :: 3.240 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 :: 125.634 Ave N Shift Values>> N :: 120.17(4.64) 1.C3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.45 Y 0.18 F 0.18 C 0.14 I 0.01 C Shift Assignments>> CA :: 54.463 CB :: 39.114 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.830 HA :: 4.640 HB2 :: 2.849 HB3 :: 3.185 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 :: 122.346 Ave N Shift Values>> N :: 120.17(4.64) 1.G4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 R 0.04 C 0.04 F 0.02 Y 0.01 C Shift Assignments>> CA :: 44.938 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.664 HA2 :: 3.970 HA3 :: 3.888 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.970 Ave N Shift Values>> N :: 109.67(3.87) 1.E5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 E 0.26 K 0.18 Q 0.17 I 0.04 M 0.01 R 0.01 C Shift Assignments>> CA :: 57.900 CB :: 28.998 CG :: 35.214 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 :: 8.741 HA :: 4.127 HB2 :: 2.002 HB3 :: 2.002 HG2 :: 2.342 HG3 :: 2.342 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 :: 123.961 Ave N Shift Values>> N :: 120.67(3.48) 1.G6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.94 C 0.03 C Shift Assignments>> CA :: 45.467 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.052 HA2 :: 3.770 HA3 :: 4.131 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 113.630 Ave N Shift Values>> N :: 109.67(3.87) 1.S7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 57.184 CB :: 64.526 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.556 HA :: 4.577 HB2 :: 3.660 HB3 :: 3.660 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 :: 114.245 Ave N Shift Values>> N :: 116.28(3.52) 1.S8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 59.226 CB :: 63.243 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.555 HA :: 4.419 HB2 :: 3.914 HB3 :: 3.914 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 :: 120.914 Ave N Shift Values>> N :: 116.28(3.52) 1.C9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.93 C 0.05 HN Overlap>> 1.H20 1.H20 C Shift Assignments>> CA :: 52.923 CB :: 46.900 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.436 HA :: 4.689 HB2 :: 2.518 HB3 :: 3.097 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 :: 116.303 Ave N Shift Values>> N :: 120.17(4.64) 1.P10 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.99 C Shift Assignments>> CA :: 62.957 CB :: 36.205(S) CG :: 24.777 CD :: 50.344 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 :: 4.527 HB2 :: 2.093 HB3 :: 2.740 HG2 :: 2.205 HG3 :: 1.989 HD2 :: 3.605 HD3 :: 3.850 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.K11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Consistent PRTL>> K 0.92 G 0.07 C Shift Assignments>> CB :: 36.398 CG :: 25.370 CD :: 29.226 CE :: 42.357 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 :: 7.733 HA :: 4.849 HB2 :: 1.812 HB3 :: 1.857 HG2 :: 1.316 HG3 :: 1.460 HD2 :: 1.644 HD3 :: 1.644 HE2 :: 2.937 HE3 :: 2.982 HZ1 :: 7.491(U) HZ2 :: 7.491(U) HZ3 :: 7.491(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 :: 117.355 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Y12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.73 C 0.22 G 0.04 C Shift Assignments>> CA :: 57.299 CB :: 42.656 CD1 :: 133.076 CD2 :: 133.076 CE1 :: 117.931 CE2 :: 117.931 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 :: 9.017 HA :: 5.189 HB2 :: 2.826 HB3 :: 2.854 HD1 :: 6.899 HD2 :: 6.899 HE1 :: 6.814 HE2 :: 6.814 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 :: 121.813 Ave N Shift Values>> N :: 120.52(4.2) 1.F13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.99 C Shift Assignments>> CB :: 41.431 CD1 :: 131.838 CD2 :: 131.838 CE1 :: 131.570 CE2 :: 131.570 CZ :: 129.965 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 :: 9.050 HA :: 4.816 HB2 :: 2.919 HB3 :: 3.104 HD1 :: 7.333 HD2 :: 7.333 HE1 :: 7.388 HE2 :: 7.388 HZ :: 7.315 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 :: 121.687 Ave N Shift Values>> N :: 120.45(4.18) 1.R14 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.5 R 0.34 G 0.12 K 0.03 C Shift Assignments>> CA :: 57.862 CB :: 27.483 CG :: 27.006 CD :: 43.512 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 :: 9.119 HA :: 3.593 HB2 :: 1.601 HB3 :: 1.717 HG2 :: 0.642(S) HG3 :: 1.096 HD2 :: 2.942 HD3 :: 2.942 HE :: 6.981 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>> NE :: 85.401 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.N15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.45 C 0.17 Y 0.14 F 0.11 E 0.05 M 0.03 I 0.01 C Shift Assignments>> CA :: 54.327 CB :: 38.006 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 :: 8.625 HA :: 4.521 HB2 :: 2.940 HB3 :: 3.012 HD21 :: 6.894 HD22 :: 7.566 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) N Shift Assignments>> N :: 113.983 ND2 :: 112.953 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.S16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.43 P 0.29 I 0.2 C 0.04 C Shift Assignments>> CB :: 64.706 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.180 HA :: 4.821 HB2 :: 3.915 HB3 :: 3.938 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 :: 115.352 Ave N Shift Values>> N :: 116.28(3.52) 1.Q17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.36 C 0.3 Q 0.11 K 0.1 M 0.08 I 0.02 C Shift Assignments>> CA :: 56.653 CB :: 29.939 CG :: 35.813 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 :: 9.057 HA :: 3.886 HB2 :: 1.847 HB3 :: 2.004 HG2 :: 1.768 HG3 :: 1.820 HE21 :: 6.924 HE22 :: 7.232 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>> NE2 :: 110.550 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.I18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.72 C 0.27 C Shift Assignments>> CA :: 61.874 CB :: 38.905 CG1 :: 27.275 CG2 :: 17.911 CD1 :: 12.878 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 :: 8.851 HA :: 4.209 HB :: 1.729 HG12 :: 0.976 HG13 :: 1.316 HG21 :: 0.856 HG22 :: 0.856 HG23 :: 0.856 HD11 :: 0.767 HD12 :: 0.767 HD13 :: 0.767 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.C19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.49 K 0.14 F 0.1 C 0.08 G 0.07 Y 0.06 N 0.02 C Shift Assignments>> CA :: 54.470 CB :: 43.088 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.625 HA :: 4.958 HB2 :: 2.852 HB3 :: 3.187 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) 1.H20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.69 C 0.3 HN Overlap>> 1.C9 1.C9 C Shift Assignments>> CA :: 52.521 CB :: 31.065 CD2 :: 122.118 CE1 :: 137.233 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.376 HA :: 5.109 HB2 :: 3.257 HB3 :: 3.512 HD2 :: 7.321 HE1 :: 8.548 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) N Shift Assignments>> N :: 116.332 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.C21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.52 F 0.17 Y 0.15 C 0.12 K 0.01 C Shift Assignments>> CA :: 53.839 CB :: 39.867 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.283 HA :: 4.753 HB2 :: 2.804 HB3 :: 3.318 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 :: 119.727 Ave N Shift Values>> N :: 120.17(4.64) 1.C22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.41 R 0.37 C 0.09 F 0.06 Y 0.03 K 0.01 C Shift Assignments>> CA :: 54.841 CB :: 44.202 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.256 HA :: 4.750 HB2 :: 3.169 HB3 :: 3.625 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 :: 123.463 Ave N Shift Values>> N :: 120.17(4.64) 1.NH223 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 19 #Clerical: 1 #Suspicious: 2 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 22 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 22 #Suspicious: 0 C Shift Results: #Consistent: 62 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 H Shift Results: #Consistent: 129 #Duplicate: 0 #Unknown: 3 #Suspicious: 1 #Anomalous: 0 N Shift Results: #Consistent: 19 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.P10 CB = 36.205(S), Expected = 31.85, Std = 1.1800, ChiSquare = 2.2366e-04 1.K11 HZ1 = 7.491(U) 1.K11 HZ2 = 7.491(U) 1.K11 HZ3 = 7.491(U) 1.R14 HG2 = 0.642(S), Expected = 1.57, Std = 0.2700, ChiSquare = 5.8812e-04