Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.4FW9 Overall Status: Residue type 4FW not supported. 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 :: 57.345 CB :: 62.522 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> HA :: 3.626 HB3 :: 3.833 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 :: 57.320 CB :: 30.034 CD1 :: 127.767 CE3 :: 120.349 CZ2 :: 115.166 CZ3 :: 122.697 CH2 :: 124.894 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 :: 8.915 HA :: 5.289 HB2 :: 3.453 HB3 :: 3.118 HD1 :: 7.453 HE1 :: 10.305 HE3 :: 7.607 HZ2 :: 7.433 HZ3 :: 7.248 HH2 :: 7.310 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 :: 123.595 NE1 :: 129.859 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 :: 61.322 CB :: 71.947 CG2 :: 21.133 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 :: 9.698 HA :: 4.898 HB :: 3.933 HG21 :: 1.169 HG22 :: 1.169 HG23 :: 1.169 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 :: 120.748 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 0.99 C Shift Assignments>> CA :: 56.924 CB :: 28.334 CD1 :: 127.127 CE3 :: 119.907 CZ2 :: 113.574 CZ3 :: 121.302 CH2 :: 124.803 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 :: 8.963 HA :: 4.544 HB2 :: 2.904 HB3 :: 1.932(S) HD1 :: 6.705 HE1 :: 9.837 HE3 :: 5.483(S) HZ2 :: 7.226 HZ3 :: 6.404 HH2 :: 6.934 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 :: 130.067 NE1 :: 127.953 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>> K 0.6 E 0.39 C Shift Assignments>> CA :: 54.999 CB :: 31.376 CG :: 33.441 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 :: 8.371 HA :: 4.333 HB2 :: 1.926 HB3 :: 1.780 HG2 :: 2.235 HG3 :: 2.191 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 :: 127.867 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 0.13 F 0.12 K 0.01 C Shift Assignments>> CA :: 53.970 CB :: 37.464 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 :: 9.031 HA :: 4.118 HB2 :: 2.865 HB3 :: 2.592 HD21 :: 7.557 HD22 :: 6.864 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 :: 121.904 ND2 :: 113.256 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 :: 45.880 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.270 HA2 :: 3.744 HA3 :: 3.129 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 101.525 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 0.93 G 0.06 C Shift Assignments>> CA :: 54.546 CB :: 35.649 CG :: 23.365 CD :: 29.227 CE :: 42.254 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 :: 6.614 HA :: 4.085 HB2 :: 1.650 HB3 :: 1.548 HG2 :: 1.220 HG3 :: 1.139 HD3 :: 1.616 HE3 :: 2.983 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 :: 116.948 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 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 :: 62.077 CB :: 71.768 CG2 :: 20.974 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 :: 9.492 HA :: 4.889 HB :: 4.179 HG21 :: 1.203 HG22 :: 1.203 HG23 :: 1.203 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 :: 122.091 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 :: 56.944 CB :: 28.631 CD1 :: 127.784 CE3 :: 120.939 CZ2 :: 114.769 CZ3 :: 120.351 CH2 :: 123.990 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 :: 9.069 HA :: 4.311 HB2 :: 2.756 HB3 :: 2.046 HD1 :: 6.810 HE1 :: 10.007 HE3 :: 5.300(S) HZ2 :: 7.399 HZ3 :: 6.595 HH2 :: 7.109 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 :: 129.226 NE1 :: 129.948 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 :: 54.247 CB :: 33.702 CG :: 24.421 CD :: 28.810 CE :: 42.029 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 :: 7.579 HA :: 4.146 HB2 :: 1.476 HB3 :: 1.370 HG2 :: 1.216 HG3 :: 1.148 HD3 :: 1.520 HE3 :: 2.829 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 :: 128.629 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: 45 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 72 #Duplicate: 0 #Unknown: 0 #Suspicious: 3 #Anomalous: 0 N Shift Results: #Consistent: 14 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.W4 HB3 = 1.932(S), Expected = 3.12, Std = 0.3600, ChiSquare = 9.6685e-04 1.W4 HE3 = 5.483(S), Expected = 7.31, Std = 0.4100, ChiSquare = 8.3465e-06 1.W11 HE3 = 5.300(S), Expected = 7.31, Std = 0.4100, ChiSquare = 9.4654e-07