Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.I1 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Indeterminable PRTL>> M 0.73 I 0.16 A 0.1 C Shift Assignments>> CA :: 61.207 CB :: 38.587 CG1 :: 28.464 CG2 :: 24.029(S) CD1 :: 16.070 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>> HA :: 3.911 HB :: 1.986 HG12 :: 1.694 HG13 :: 1.811 HG21 :: 1.039 HG22 :: 1.039 HG23 :: 1.039 HD11 :: 0.747 HD12 :: 0.747 HD13 :: 0.747 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.W2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.28 K 0.28 H 0.25 I 0.12 M 0.04 C Shift Assignments>> CB :: 29.341 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 8.345 HA :: 4.688 HB2 :: 3.412 HB3 :: 3.504 HD1 :: 7.555 HE1 :: 10.271 HE3 :: 7.046 HZ2 :: 7.510 HZ3 :: 7.579 HH2 :: 7.154 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 124.257 NE1 :: 129.092 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.L3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.99 C Shift Assignments>> CA :: 57.390 CB :: 41.155 CD1 :: 23.838 CD2 :: 24.301 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 :: 8.476 HA :: 4.248 HB2 :: 1.758 HB3 :: 1.758 HG :: 1.661 HD11 :: 1.018 HD12 :: 1.018 HD13 :: 1.018 HD21 :: 1.089 HD22 :: 1.089 HD23 :: 1.089 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 :: 120.763 Ave N Shift Values>> N :: 121.86(3.9) 1.S4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 1 C Shift Assignments>> CA :: 61.256 CB :: 62.318 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.174 HA :: 4.315 HB2 :: 3.993 HB3 :: 3.993 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 :: 115.050 Ave N Shift Values>> N :: 116.28(3.52) 1.L5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.96 G 0.02 A 0.01 C Shift Assignments>> CA :: 57.689 CB :: 41.649 CG :: 29.077 CD1 :: 23.390 CD2 :: 24.896 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 :: 7.903 HA :: 4.310 HB2 :: 1.998 HB3 :: 1.921 HG :: 1.839 HD11 :: 1.037 HD12 :: 1.037 HD13 :: 1.037 HD21 :: 0.993 HD22 :: 0.993 HD23 :: 0.993 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 :: 122.090 Ave N Shift Values>> N :: 121.86(3.9) 1.M6 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.59 M 0.27 K 0.12 C Shift Assignments>> CA :: 58.372 CB :: 32.393 CG :: 36.171(S) 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>> H :: 8.226 HA :: 4.313 HB2 :: 2.794 HB3 :: 2.596 HG2 :: 2.285 HG3 :: 2.353 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) N Shift Assignments>> N :: 117.851 Ave N Shift Values>> N :: 120.09(3.57) 1.K7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.58 L 0.33 I 0.07 C Shift Assignments>> CA :: 58.903 CG :: 25.173 CE :: 42.039 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 :: 8.336 HA :: 4.196 HB2 :: 2.054 HB3 :: 1.995 HG2 :: 1.548 HG3 :: 1.664 HE2 :: 3.054 HE3 :: 3.054 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 :: 119.436 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.F8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.6 F 0.37 L 0.01 C Shift Assignments>> CA :: 60.609 CB :: 39.094 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 :: 8.103 HA :: 4.452 HB2 :: 3.426 HB3 :: 3.426 HD1 :: 7.400 HD2 :: 7.400 HE1 :: 7.354 HE2 :: 7.354 HZ :: 7.185 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 :: 120.026 Ave N Shift Values>> N :: 120.45(4.18) 1.A9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.48 A 0.48 I 0.02 C Shift Assignments>> CA :: 54.880 CB :: 18.302 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.599 HA :: 4.081 HB1 :: 1.660 HB2 :: 1.660 HB3 :: 1.660 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.647 Ave N Shift Values>> N :: 123.23(3.54) 1.G10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.93 L 0.05 C Shift Assignments>> CA :: 46.722 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.559 HA2 :: 3.912 HA3 :: 4.071 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 104.324 Ave N Shift Values>> N :: 109.67(3.87) 1.K11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.51 L 0.45 I 0.02 C Shift Assignments>> CA :: 57.309 CG :: 24.947 CE :: 42.039 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 :: 7.768 HA :: 4.250 HB2 :: 1.852 HB3 :: 1.717 HG2 :: 1.381 HG3 :: 1.407 HE2 :: 3.020 HE3 :: 3.020 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 :: 118.846 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.H12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.34 W 0.24 H 0.21 I 0.15 M 0.03 L 0.01 C Shift Assignments>> CB :: 29.083 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 :: 7.799 HA :: 4.691 HB2 :: 2.828 HB3 :: 3.396 HD2 :: 6.952 HE1 :: 8.665 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 :: 114.294 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.L13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.94 G 0.04 C Shift Assignments>> CA :: 54.607 CB :: 42.685 CG :: 27.254 CD1 :: 24.828 CD2 :: 25.543 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 :: 7.946 HA :: 4.538 HB2 :: 1.868 HB3 :: 1.868 HG :: 1.731 HD11 :: 0.975 HD12 :: 0.975 HD13 :: 0.975 HD21 :: 1.040 HD22 :: 1.040 HD23 :: 1.040 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 :: 120.431 Ave N Shift Values>> N :: 121.86(3.9) 1.NH214 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 11 #Clerical: 0 #Suspicious: 2 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 13 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 13 #Suspicious: 0 C Shift Results: #Consistent: 35 #Duplicate: 0 #Unknown: 0 #Suspicious: 2 #Anomalous: 0 H Shift Results: #Consistent: 102 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 13 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.I1 CG2 = 24.029(S), Expected = 17.53, Std = 1.3600, ChiSquare = 1.7645e-06 1.M6 CG = 36.171(S), Expected = 32.01, Std = 1.2400, ChiSquare = 7.9180e-04