Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.ACE1 Overall Status: Residue type ACE not supported. 1.G2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.77 L 0.17 C 0.04 Y 0.01 C Shift Assignments>> CA :: 44.903 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.815 HA2 :: 3.837 HA3 :: 3.767 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.628 Ave N Shift Values>> N :: 109.67(3.87) 1.C3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.65 N 0.1 C 0.1 G 0.09 Y 0.04 C Shift Assignments>> CA :: 52.428 CB :: 42.692 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.088 HA :: 4.902 HB2 :: 2.899 HB3 :: 3.053 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 :: 118.223 Ave N Shift Values>> N :: 120.17(4.64) 1.P4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.76 C 0.23 C Shift Assignments>> CA :: 63.492 CB :: 31.992 CG :: 26.717 CD :: 50.760 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 :: 4.504 HB2 :: 2.053 HB3 :: 2.053 HG2 :: 1.855 HG3 :: 2.002 HD2 :: 3.705 HD3 :: 3.867 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.C5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.55 L 0.36 C 0.06 Y 0.01 C Shift Assignments>> CA :: 54.369 CB :: 44.632 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.199 HA :: 4.600 HB2 :: 3.183 HB3 :: 2.726 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 :: 116.214 Ave N Shift Values>> N :: 120.17(4.64) 1.E6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.99 C Shift Assignments>> CA :: 52.174 CB :: 31.341 CG :: 32.273 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 :: 7.757 HA :: 4.378 HB2 :: 1.814 HB3 :: 1.707 HG2 :: 2.194 HG3 :: 2.194 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 :: 121.147 Ave N Shift Values>> N :: 120.67(3.48) 1.P7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.92 P 0.07 C Shift Assignments>> CA :: 62.530 CB :: 35.135 CG :: 25.708 CD :: 49.517 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 :: 4.560 HB2 :: 1.099 HB3 :: 2.158 HG2 :: 1.677 HG3 :: 1.335 HD2 :: 3.273 HD3 :: 3.368 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.S8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 61.296 CB :: 63.218 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.383 HA :: 3.927 HB2 :: 3.930 HB3 :: 4.081 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 :: 116.562 Ave N Shift Values>> N :: 116.28(3.52) 1.Y9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.49 C 0.49 C Shift Assignments>> CA :: 57.492 CB :: 36.514 CD1 :: 133.240 CD2 :: 133.240 CE1 :: 118.666 CE2 :: 118.666 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 6.566 HA :: 4.260 HB2 :: 3.299 HB3 :: 2.810 HD1 :: 6.963 HD2 :: 6.963 HE1 :: 6.724 HE2 :: 6.724 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 113.904 Ave N Shift Values>> N :: 120.52(4.2) 1.L10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.58 C 0.33 A 0.04 G 0.03 C Shift Assignments>> CA :: 55.867 CB :: 42.826 CG :: 26.981 CD1 :: 26.127 CD2 :: 22.433 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 :: 6.996 HA :: 4.180 HB2 :: 1.677 HB3 :: 1.555 HG :: 1.361 HD11 :: 0.874 HD12 :: 0.874 HD13 :: 0.874 HD21 :: 0.865 HD22 :: 0.865 HD23 :: 0.865 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 :: 118.100 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>> G 0.95 L 0.03 C 0.01 C Shift Assignments>> CA :: 50.956 CB :: 45.111 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.353 HA :: 4.266 HB2 :: 2.901 HB3 :: 3.156 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 :: 111.379 Ave N Shift Values>> N :: 120.17(4.64) 1.P12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.83 C 0.16 C Shift Assignments>> CA :: 64.451 CB :: 31.854 CG :: 26.973 CD :: 49.877 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 :: 4.042 HB2 :: 1.594 HB3 :: 2.064 HG2 :: 1.481 HG3 :: 1.826 HD2 :: 3.266 HD3 :: 3.391 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.W13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.55 C 0.44 C Shift Assignments>> CA :: 56.946 CB :: 28.535 CD1 :: 126.639 CE3 :: 120.233 CZ2 :: 114.582 CZ3 :: 122.413 CH2 :: 124.954 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 :: 6.755 HA :: 4.565 HB2 :: 3.184 HB3 :: 3.363 HD1 :: 7.057 HE1 :: 9.974 HE3 :: 7.567 HZ2 :: 7.433 HZ3 :: 7.149 HH2 :: 7.204 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 :: 114.372 NE1 :: 129.143 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.L14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.78 C 0.13 A 0.07 G 0.01 C Shift Assignments>> CA :: 51.405 CB :: 41.671 CG :: 26.798 CD1 :: 25.952 CD2 :: 23.341 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 :: 7.051 HA :: 4.847 HB2 :: 1.667 HB3 :: 1.468 HG :: 1.421 HD11 :: 0.996 HD12 :: 0.996 HD13 :: 0.996 HD21 :: 0.988 HD22 :: 0.988 HD23 :: 0.988 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 :: 119.779 Ave N Shift Values>> N :: 121.86(3.9) 1.P15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.83 C 0.16 C Shift Assignments>> CA :: 64.646 CB :: 31.970 CG :: 27.721 CD :: 50.907 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 :: 4.188 HB2 :: 1.922 HB3 :: 2.303 HG2 :: 2.132 HG3 :: 2.044 HD2 :: 3.764 HD3 :: 4.098 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.G16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.84 L 0.12 C 0.03 C Shift Assignments>> CA :: 45.171 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.437 HA2 :: 3.730 HA3 :: 3.934 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.751 Ave N Shift Values>> N :: 109.67(3.87) 1.C17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.71 C 0.1 Y 0.09 N 0.05 G 0.03 C Shift Assignments>> CA :: 54.472 CB :: 42.611 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.814 HA :: 4.518 HB2 :: 3.498 HB3 :: 3.258 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 :: 116.979 Ave N Shift Values>> N :: 120.17(4.64) 1.NH218 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 16 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 16 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 16 #Suspicious: 0 C Shift Results: #Consistent: 54 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 100 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 13 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0