Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.S1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 57.309 CB :: 62.468 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> HA :: 3.553 HB2 :: 3.806 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.W2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.99 C Shift Assignments>> CA :: 57.221 CB :: 31.147 CD1 :: 127.802 CE3 :: 120.128 CZ2 :: 115.194 CZ3 :: 122.627 CH2 :: 124.833 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 :: 8.878 HA :: 5.207 HB2 :: 3.116 HB3 :: 3.011 HD1 :: 7.380 HE1 :: 10.281 HE3 :: 7.446 HZ2 :: 7.425 HZ3 :: 7.220 HH2 :: 7.287 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 :: 123.032 NE1 :: 129.912 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.T3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> CA :: 60.949 CB :: 71.675 CG2 :: 21.025 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 :: 9.535 HA :: 4.920 HB :: 4.013 HG21 :: 1.128 HG22 :: 1.128 HG23 :: 1.128 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 :: 118.624 Ave N Shift Values>> N :: 115.42(4.75) 1.E5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.68 E 0.31 C Shift Assignments>> CA :: 54.910 CB :: 31.291 CG :: 33.319 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 :: 8.475 HA :: 4.394 HB2 :: 1.937 HB3 :: 1.793 HG2 :: 2.264 HG3 :: 2.210 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 :: 126.878 Ave N Shift Values>> N :: 120.67(3.48) 1.N6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.7 E 0.14 F 0.13 K 0.01 C Shift Assignments>> CA :: 54.050 CB :: 37.478 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 :: 9.162 HA :: 4.186 HB2 :: 2.903 HB3 :: 2.632 HD21 :: 7.571 HD22 :: 6.880 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 :: 122.778 ND2 :: 113.209 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.99 C Shift Assignments>> CA :: 45.733 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.758 HA2 :: 3.814 HA3 :: 3.200 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 101.883 Ave N Shift Values>> N :: 109.67(3.87) 1.K8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.94 G 0.05 C Shift Assignments>> CA :: 54.536 CB :: 35.674 CG :: 23.536 CD :: 29.200 CE :: 42.262 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 :: 6.865 HA :: 4.226 HB2 :: 1.688 HB3 :: 1.611 HG2 :: 1.264 HG3 :: 1.194 HD2 :: 1.643 HE2 :: 2.997 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 :: 116.965 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.W9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.99 C Shift Assignments>> CA :: 57.361 CB :: 29.856 CD1 :: 127.923 CE3 :: 120.003 CZ2 :: 115.257 CZ3 :: 122.171 CH2 :: 124.689 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 :: 8.635 HA :: 5.146 HB2 :: 3.257 HB3 :: 2.965 HD1 :: 7.292 HE1 :: 9.946 HE3 :: 7.307 HZ2 :: 7.270 HZ3 :: 7.096 HH2 :: 7.190 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 :: 123.694 NE1 :: 129.564 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.T10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> CB :: 71.871 CG2 :: 20.836 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 :: 9.804 HA :: 4.892 HB :: 4.045 HG21 :: 1.191 HG22 :: 1.191 HG23 :: 1.191 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 :: 121.973 Ave N Shift Values>> N :: 115.42(4.75) 1.W11 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> W 0.99 C Shift Assignments>> CA :: 57.077 CB :: 28.730 CD1 :: 127.834 CE3 :: 120.841 CZ2 :: 114.727 CZ3 :: 120.459 CH2 :: 124.014 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 :: 9.033 HA :: 4.266 HB2 :: 2.774 HB3 :: 2.118 HD1 :: 6.820 HE1 :: 10.004 HE3 :: 5.320(S) HZ2 :: 7.388 HZ3 :: 6.549 HH2 :: 7.091 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 :: 129.310 NE1 :: 129.986 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.K12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.98 G 0.01 C Shift Assignments>> CA :: 54.345 CB :: 33.677 CG :: 24.494 CD :: 28.864 CE :: 42.044 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 :: 7.617 HA :: 4.154 HB2 :: 1.474 HB3 :: 1.355 HG2 :: 1.208 HG3 :: 1.127 HD2 :: 1.515 HE2 :: 2.845 HE3 :: 2.814 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 :: 128.710 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.FT64 Overall Status: Residue type FT6 not supported. 1.NH213 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 10 #Clerical: 0 #Suspicious: 1 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 11 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 11 #Suspicious: 0 C Shift Results: #Consistent: 44 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 75 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 N Shift Results: #Consistent: 14 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.W11 HE3 = 5.320(S), Expected = 7.31, Std = 0.4100, ChiSquare = 1.2120e-06