Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.I2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.94 V 0.05 C Shift Assignments>> CA :: 63.7710 CB :: 38.1862 CD1 :: 17.8970 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 :: 9.3228 HA :: 3.9351 HB :: 1.9189 HG12 :: 1.5706 HG13 :: 1.7012 HG21 :: 1.2941 HG22 :: 1.2941 HG23 :: 1.2941 HD11 :: 0.9611 HD12 :: 0.9611 HD13 :: 0.9611 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>> K 0.63 I 0.23 L 0.12 C Shift Assignments>> CA :: 57.6319 CB :: 40.9160 CG :: 28.9916 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 :: 8.6646 HA :: 4.0780 HB2 :: 1.7081 HB3 :: 1.7081 HG :: 1.5709 HD11 :: 0.9591 HD12 :: 0.9591 HD13 :: 0.9591 HD21 :: 0.9591 HD22 :: 0.9591 HD23 :: 0.9591 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>> K 0.29 L 0.29 D 0.2 F 0.16 N 0.02 I 0.01 C Shift Assignments>> CA :: 56.2499 CB :: 41.7921 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 :: 7.7570 HA :: 4.4921 HB2 :: 2.7885 HB3 :: 2.7885 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 :: 64.5078 CB :: 37.8072 CG1 :: 29.2940 CD1 :: 13.7017 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 :: 7.7885 HA :: 3.7421 HB :: 2.0407 HG12 :: 0.8900 HG13 :: 1.6901 HG21 :: 1.2216 HG22 :: 1.2216 HG23 :: 1.2216 HD11 :: 0.8950 HD12 :: 0.8950 HD13 :: 0.8950 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.K6 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 :: 60.6807 CB :: 32.8480 CG :: 25.4928 CD :: 29.6380 CE :: 41.8066 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 :: 8.4053 HA :: 3.7609 HB2 :: 2.0115 HB3 :: 1.8700 HG2 :: 1.5265 HG3 :: 1.5265 HD2 :: 1.6914 HD3 :: 1.6914 HE2 :: 2.8604 HE3 :: 2.8604 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.N7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> F 0.32 N 0.27 E 0.15 D 0.12 I 0.07 L 0.05 C Shift Assignments>> CA :: 55.9920 CB :: 38.0430 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 :: 8.1973 HA :: 4.4826 HB2 :: 2.9238 HB3 :: 2.8299 HD21 :: 7.7772 HD22 :: 6.8933 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 :: 59.4663 CB :: 32.6569 CG :: 25.2708 CD :: 29.4423 CE :: 42.0976 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 :: 7.9801 HA :: 4.1674 HB2 :: 1.8779 HB3 :: 2.0237 HG2 :: 1.5388 HG3 :: 1.5388 HD2 :: 1.6775 HD3 :: 1.6775 HE2 :: 2.9564 HE3 :: 2.9564 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 :: 66.6491 CB :: 31.3977 CG1 :: 22.3033 CG2 :: 23.2126 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 :: 8.3672 HA :: 3.6405 HB :: 2.1655 HG11 :: 0.8912 HG12 :: 0.8912 HG13 :: 0.8912 HG21 :: 1.0293 HG22 :: 1.0293 HG23 :: 1.0293 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 :: 62.2434 CB :: 62.8462 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.3690 HA :: 4.1418 HB2 :: 4.0217 HB3 :: 4.0198 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>> F 0.36 N 0.23 D 0.13 E 0.11 I 0.08 L 0.06 C Shift Assignments>> CA :: 56.2186 CB :: 38.2465 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 :: 8.1483 HA :: 4.5018 HB2 :: 2.9769 HB3 :: 2.8105 HD21 :: 7.7036 HD22 :: 6.9228 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>> K 0.49 I 0.48 L 0.01 C Shift Assignments>> CA :: 59.9097 CB :: 41.0994 CG :: 29.4598 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 :: 8.0468 HA :: 3.8469 HB2 :: 1.7211 HB3 :: 1.7211 HG :: 1.5320 HD11 :: 0.8784 HD12 :: 0.8784 HD13 :: 0.8784 HD21 :: 0.8784 HD22 :: 0.8784 HD23 :: 0.8784 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: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Anomalous H Shifts: Anomalous N Shifts: Indeterminable PRTL>> G 0.99 C Shift Assignments>> CA :: 60.9202 CB :: 38.8903 CD1 :: 148.7280(A) CE2 :: 131.2148 CZ :: 147.2589(A) 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 :: 8.4771 HA :: 4.1807 HB2 :: 3.2979 HB3 :: 3.1870 HD1 :: 8.6518(A) HD2 :: 8.6518(A) HE1 :: 8.1724(S) HE2 :: 8.1724(S) HZ :: 8.9479(S) 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.K14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.97 G 0.02 C Shift Assignments>> CA :: 58.1515 CB :: 32.9558 CG :: 24.9444 CD :: 30.0783 CE :: 42.3222 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 :: 8.0483 HA :: 4.1638 HB2 :: 1.8712 HB3 :: 1.9746 HG2 :: 1.5564 HG3 :: 1.5564 HD2 :: 1.7158 HD3 :: 1.7158 HE2 :: 2.9468 HE3 :: 2.9468 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.K15 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 :: 58.8243 CB :: 32.2600 CG :: 25.3472 CD :: 29.1305 CE :: 42.0149 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 :: 7.8221 HA :: 4.0970 HB2 :: 2.0054 HB3 :: 1.8856 HG2 :: 1.5582 HG3 :: 1.5582 HD2 :: 1.6874 HD3 :: 1.6874 HE2 :: 2.9399 HE3 :: 2.9399 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.I16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.95 V 0.04 C Shift Assignments>> CA :: 64.0169 CB :: 38.0430 CD1 :: 17.7327 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 :: 8.0581 HA :: 3.7634 HB :: 1.8858 HG21 :: 1.1875 HG22 :: 1.1875 HG23 :: 1.1875 HD11 :: 0.8803 HD12 :: 0.8803 HD13 :: 0.8803 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.K17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.99 C Shift Assignments>> CA :: 58.1039 CB :: 32.4119 CG :: 25.6953 CD :: 29.7991 CE :: 41.5388 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 :: 8.0470 HA :: 3.9377 HB2 :: 1.9013 HB3 :: 2.0227 HG2 :: 1.5352 HG3 :: 1.5352 HD2 :: 1.7046 HD3 :: 1.7046 HE2 :: 2.8488 HE3 :: 2.8488 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.G18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.91 L 0.07 C Shift Assignments>> CA :: 45.7864 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.8157 HA2 :: 3.9145 HA3 :: 3.9145 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.E19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.77 E 0.21 I 0.01 C Shift Assignments>> CA :: 56.4798 CB :: 29.2321 CG :: 33.8303 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 :: 7.9457 HA :: 4.2840 HB2 :: 2.0989 HB3 :: 2.0291 HG2 :: 2.4357 HG3 :: 2.4357 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) 1.K20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.96 G 0.03 C Shift Assignments>> CA :: 56.2158 CB :: 33.0703 CG :: 25.7766 CD :: 28.5791 CE :: 42.4781 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 :: 8.1485 HA :: 4.2294 HB2 :: 1.8549 HB3 :: 1.7613 HG2 :: 1.4576 HG3 :: 1.4576 HD2 :: 1.6687 HD3 :: 1.6687 HE2 :: 2.9544 HE3 :: 2.9544 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.NH221 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 19 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 1 #Indeterminable: 0 Typing Results: #Consistent: 18 #Suspicious: 0 #Mistyped: 1 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 20 #Suspicious: 0 C Shift Results: #Consistent: 65 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 2 H Shift Results: #Consistent: 155 #Duplicate: 0 #Unknown: 0 #Suspicious: 3 #Anomalous: 2 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.F13 Typing: Mistyped 1.F13 CD1 = 148.7280(A), Expected = 131.58, Std = 1.1800, ChiSquare = 7.5744e-48 1.F13 CZ = 147.2589(A), Expected = 129.21, Std = 1.4300, ChiSquare = 1.6051e-36 1.F13 HD1 = 8.6518(A), Expected = 7.06, Std = 0.3100, ChiSquare = 2.8239e-07 1.F13 HD2 = 8.6518(A), Expected = 7.06, Std = 0.3100, ChiSquare = 2.8239e-07 1.F13 HE1 = 8.1724(S), Expected = 7.08, Std = 0.3100, ChiSquare = 4.2529e-04 1.F13 HE2 = 8.1724(S), Expected = 7.08, Std = 0.3200, ChiSquare = 6.4075e-04 1.F13 HZ = 8.9479(S), Expected = 7.00, Std = 0.4200, ChiSquare = 3.5204e-06