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 :: 57.333 CB :: 62.499 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> HA :: 3.521 HB3 :: 3.814 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 :: 57.412 CB :: 31.269 CD1 :: 127.767 CE3 :: 120.197 CZ2 :: 115.102 CZ3 :: 122.623 CH2 :: 124.845 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 :: 8.850 HA :: 5.261 HB2 :: 3.139 HB3 :: 3.068 HD1 :: 7.401 HE1 :: 10.247 HE3 :: 7.480 HZ2 :: 7.403 HZ3 :: 7.181 HH2 :: 7.281 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 :: 123.038 NE1 :: 129.872 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 :: 60.872 CB :: 71.769 CG2 :: 21.166 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 :: 9.447 HA :: 4.896 HB :: 4.027 HG21 :: 1.121 HG22 :: 1.121 HG23 :: 1.121 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 :: 117.495 Ave N Shift Values>> N :: 115.42(4.75) 1.W4 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> W 1 C Shift Assignments>> CB :: 29.012 CD1 :: 127.886 CE3 :: 120.034 CZ2 :: 113.702 CZ3 :: 121.412 CH2 :: 124.688 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 :: 8.777 HA :: 4.738 HB2 :: 2.983 HB3 :: 2.050 HD1 :: 6.808 HE1 :: 9.857 HE3 :: 5.656(S) HZ2 :: 7.205 HZ3 :: 6.447 HH2 :: 6.937 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 :: 127.982 NE1 :: 128.221 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.E5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.96 K 0.03 C Shift Assignments>> CA :: 55.192 CB :: 32.135 CG :: 35.010 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 :: 8.404 HA :: 4.351 HB2 :: 1.900 HB3 :: 1.765 HG2 :: 2.160 HG3 :: 2.090 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 :: 126.965 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 0.71 E 0.14 F 0.13 K 0.01 C Shift Assignments>> CA :: 54.032 CB :: 37.481 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 :: 9.093 HA :: 4.159 HB2 :: 2.898 HB3 :: 2.607 HD21 :: 7.569 HD22 :: 6.877 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 :: 122.800 ND2 :: 113.356 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 0.98 C Shift Assignments>> CA :: 45.839 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.543 HA2 :: 3.787 HA3 :: 3.187 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 101.848 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 0.9 G 0.04 R 0.04 C Shift Assignments>> CA :: 54.604 CB :: 35.537 CG :: 23.495 CD :: 29.220 CE :: 42.255 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 :: 6.808 HA :: 4.213 HB2 :: 1.687 HB3 :: 1.611 HG2 :: 1.257 HG3 :: 1.183 HD2 :: 1.628 HE2 :: 2.992 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 :: 117.459 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.FTR9 Overall Status: Residue type FTR not supported. 1.T10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> CA :: 61.923 CB :: 71.866 CG2 :: 20.944 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 :: 9.862 HA :: 4.871 HB :: 4.013 HG21 :: 1.168 HG22 :: 1.168 HG23 :: 1.168 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 :: 121.790 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 :: 56.832 CB :: 28.767 CD1 :: 127.328 CE3 :: 120.796 CZ2 :: 114.761 CZ3 :: 120.551 CH2 :: 124.012 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 :: 8.951 HA :: 4.300 HB2 :: 2.760 HB3 :: 2.046 HD1 :: 6.806 HE1 :: 10.005 HE3 :: 5.329(S) HZ2 :: 7.390 HZ3 :: 6.572 HH2 :: 7.099 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 :: 129.135 NE1 :: 129.987 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 0.84 R 0.13 G 0.01 C Shift Assignments>> CA :: 54.124 CB :: 33.580 CG :: 24.456 CD :: 28.733 CE :: 42.040 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 :: 7.633 HA :: 4.182 HB2 :: 1.482 HB3 :: 1.366 HG2 :: 1.215 HG3 :: 1.138 HD2 :: 1.502 HE2 :: 2.821 HE3 :: 2.784 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 :: 128.371 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.NH213 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 9 #Clerical: 0 #Suspicious: 2 #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: 74 #Duplicate: 0 #Unknown: 0 #Suspicious: 2 #Anomalous: 0 N Shift Results: #Consistent: 14 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.W4 HE3 = 5.656(S), Expected = 7.31, Std = 0.4100, ChiSquare = 5.4801e-05 1.W11 HE3 = 5.329(S), Expected = 7.31, Std = 0.4100, ChiSquare = 1.3537e-06