Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.C1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.42 E 0.28 Q 0.12 K 0.11 N 0.02 H 0.01 C Shift Assignments>> CB :: 35.194 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> HA :: 4.674 HB2 :: 3.115 HB3 :: 2.714 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.N2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.54 C 0.31 E 0.11 L 0.01 C Shift Assignments>> CB :: 37.877 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 :: 10.058 HA :: 4.869 HB2 :: 2.759 HB3 :: 3.152 HD21 :: 7.618 HD22 :: 7.016 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 :: 128.604 ND2 :: 111.609 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.C3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 Q 0.31 K 0.19 E 0.04 R 0.02 H 0.02 P 0.02 C Shift Assignments>> CB :: 34.191 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.919 HA :: 4.742 HB2 :: 2.787 HB3 :: 3.335 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 :: 120.127 Ave N Shift Values>> N :: 120.17(4.64) 1.K4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Consistent PRTL>> K 0.42 C 0.41 R 0.16 C Shift Assignments>> CA :: 57.327 CB :: 31.824 CG :: 24.776 CD :: 28.435 CE :: 41.697 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 :: 7.991 HA :: 4.231 HB2 :: 1.850 HB3 :: 1.850 HG2 :: 1.525 HG3 :: 1.435 HD2 :: 1.699 HD3 :: 1.699 HE2 :: 3.011 HE3 :: 3.011 HZ1 :: 7.499(U) HZ2 :: 7.499(U) HZ3 :: 7.499(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 :: 119.288 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.96 C 0.02 C Shift Assignments>> CB :: 17.625 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.152 HA :: 4.527 HB1 :: 1.168 HB2 :: 1.168 HB3 :: 1.168 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.932 Ave N Shift Values>> N :: 123.23(3.54) 1.P6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.77 C 0.22 C Shift Assignments>> CA :: 63.950 CB :: 31.737 CG :: 27.286 CD :: 49.167 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 :: 4.490 HB2 :: 1.815 HB3 :: 1.973 HG2 :: 2.104 HG3 :: 1.996 HD2 :: 3.569 HD3 :: 3.424 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.E7 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.35 E 0.35 K 0.15 Q 0.13 C Shift Assignments>> CA :: 58.534 CB :: 29.430 CG :: 35.536 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 :: 10.325(S) HA :: 4.218 HB2 :: 2.258 HB3 :: 2.159 HG2 :: 2.566 HG3 :: 2.566 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 :: 123.271 Ave N Shift Values>> N :: 120.67(3.48) 1.T8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.68 L 0.14 A 0.1 C 0.05 C Shift Assignments>> CG2 :: 21.750 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 :: 7.331 HA :: 4.674 HB :: 4.629 HG21 :: 1.267 HG22 :: 1.267 HG23 :: 1.267 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 :: 106.448 Ave N Shift Values>> N :: 115.42(4.75) 1.A9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.95 C 0.04 C Shift Assignments>> CA :: 54.599 CB :: 17.510 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.959 HA :: 4.201 HB1 :: 1.476 HB2 :: 1.476 HB3 :: 1.476 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.411 Ave N Shift Values>> N :: 123.23(3.54) 1.L10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.58 C 0.41 C Shift Assignments>> CA :: 57.729 CB :: 41.272 CG :: 26.784 CD1 :: 23.689 CD2 :: 24.032 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 :: 8.139 HA :: 4.107 HB2 :: 1.679 HB3 :: 1.617 HG :: 1.601 HD11 :: 0.948 HD12 :: 0.948 HD13 :: 0.948 HD21 :: 0.893 HD22 :: 0.893 HD23 :: 0.893 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 :: 119.288 Ave N Shift Values>> N :: 121.86(3.9) 1.C11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 Q 0.21 E 0.15 K 0.15 H 0.01 R 0.01 N 0.01 HN Overlap>> 1.R13 1.R13 C Shift Assignments>> CB :: 34.783 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.888 HA :: 4.526 HB2 :: 3.226 HB3 :: 2.781 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 :: 117.228 Ave N Shift Values>> N :: 120.17(4.64) 1.A12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.91 C 0.07 C Shift Assignments>> CA :: 55.408 CB :: 17.015 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.390 HA :: 3.819 HB1 :: 1.492 HB2 :: 1.492 HB3 :: 1.492 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.135 Ave N Shift Values>> N :: 123.23(3.54) 1.R13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.45 C 0.44 K 0.08 L 0.01 HN Overlap>> 1.C11 1.C11 C Shift Assignments>> CA :: 58.677 CB :: 29.623 CG :: 26.928 CD :: 43.095 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 :: 7.894 HA :: 4.104 HB2 :: 1.980 HB3 :: 1.980 HG2 :: 1.790 HG3 :: 1.680 HD2 :: 3.226 HD3 :: 3.226 HE :: 7.214 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 :: 117.118 NE :: 84.493 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.R14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.45 C 0.44 K 0.08 L 0.01 C Shift Assignments>> CA :: 58.543 CB :: 29.625 CG :: 26.982 CD :: 43.095 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 :: 8.173 HA :: 4.127 HB2 :: 2.022 HB3 :: 2.022 HG2 :: 1.832 HG3 :: 1.725 HD2 :: 3.169 HD3 :: 3.169 HE :: 7.204 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 :: 120.321 NE :: 84.891 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.C15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.69 L 0.16 N 0.08 E 0.05 C Shift Assignments>> CA :: 57.892 CB :: 39.060 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.323 HA :: 4.395 HB2 :: 3.060 HB3 :: 3.060 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 :: 116.564 Ave N Shift Values>> N :: 120.17(4.64) 1.Q16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.3 K 0.29 C 0.26 R 0.1 E 0.03 C Shift Assignments>> CA :: 56.408 CB :: 28.470 CG :: 33.411 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 :: 7.641 HA :: 4.243 HB2 :: 2.128 HB3 :: 2.195 HG2 :: 2.451 HG3 :: 2.534 HE21 :: 7.412 HE22 :: 6.795 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 :: 118.959 NE2 :: 111.304 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.Q17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.31 K 0.3 C 0.25 R 0.08 E 0.03 C Shift Assignments>> CA :: 55.930 CB :: 28.727 CG :: 33.438 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 :: 7.895 HA :: 4.257 HB2 :: 2.065 HB3 :: 2.065 HG2 :: 2.376 HG3 :: 2.456 HE21 :: 7.447 HE22 :: 6.791 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 :: 119.438 NE2 :: 111.650 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.H18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.22 K 0.22 C 0.15 H 0.12 E 0.12 R 0.07 P 0.05 L 0.02 C Shift Assignments>> CB :: 28.623 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 :: 8.318 HA :: 4.718 HB2 :: 3.212 HB3 :: 3.345 HD2 :: 7.340 HE1 :: 8.621 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 :: 119.243 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.NH219 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 16 #Clerical: 1 #Suspicious: 1 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 18 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 18 #Suspicious: 0 C Shift Results: #Consistent: 44 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 115 #Duplicate: 0 #Unknown: 3 #Suspicious: 1 #Anomalous: 0 N Shift Results: #Consistent: 21 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K4 HZ1 = 7.499(U) 1.K4 HZ2 = 7.499(U) 1.K4 HZ3 = 7.499(U) 1.E7 H = 10.325(S), Expected = 8.33, Std = 0.5900, ChiSquare = 7.2129e-04