Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.ORN1 Overall Status: Residue type ORN not supported. 1.DPR2 Overall Status: Residue type DPR not supported. 1.F3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> F 0.99 C Shift Assignments>> CA :: 56.172 CB :: 41.358 CD1 :: 132.164 CD2 :: 132.164 CE1 :: 130.453 CE2 :: 130.453 CZ :: 128.528 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 :: 8.629 HA :: 5.191 HB2 :: 2.351 HB3 :: 3.265 HD1 :: 6.991 HD2 :: 6.991 HE1 :: 7.059 HE2 :: 7.059 HZ :: 6.991 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) 1.T4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> T 0.99 C Shift Assignments>> CA :: 60.892 CB :: 71.123 CG2 :: 21.801 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 :: 8.807 HA :: 4.554 HB :: 4.777 HG21 :: 1.339 HG22 :: 1.339 HG23 :: 1.339 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) 1.ORN5 Overall Status: Residue type ORN not supported. 1.A6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.5 M 0.46 I 0.02 C Shift Assignments>> CA :: 55.028 CB :: 18.590 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.539 HA :: 4.281 HB1 :: 1.462 HB2 :: 1.462 HB3 :: 1.462 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.Q7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> Q 0.65 I 0.22 R 0.09 M 0.01 C Shift Assignments>> CA :: 58.965 CB :: 28.459 CG :: 34.761 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 7.923 HA :: 4.039 HB2 :: 1.735 HB3 :: 1.735 HG2 :: 2.417 HG3 :: 2.585 HE21 :: 6.872 HE22 :: 7.705 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) 1.W8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> W 0.99 C Shift Assignments>> CA :: 60.053 CB :: 29.953 CD1 :: 127.787 CE3 :: 120.962 CZ2 :: 115.151 CZ3 :: 121.412 CH2 :: 123.892 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 :: 8.693 HA :: 4.432 HB2 :: 3.280 HB3 :: 3.339 HD1 :: 7.111 HE1 :: 10.682 HE3 :: 7.334 HZ2 :: 7.604 HZ3 :: 6.887 HH2 :: 7.096 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) 1.F9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> F 0.99 C Shift Assignments>> CA :: 61.282 CB :: 38.963 CD1 :: 132.099 CD2 :: 132.099 CE1 :: 131.519 CE2 :: 131.519 CZ :: 129.909 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 :: 8.353 HA :: 4.302 HB2 :: 3.254 HB3 :: 3.254 HD1 :: 7.278 HD2 :: 7.278 HE1 :: 7.250 HE2 :: 7.250 HZ :: 7.111 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) 1.A10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> M 0.53 A 0.42 I 0.04 C Shift Assignments>> CA :: 55.289 CB :: 18.388 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.845 HA :: 4.126 HB1 :: 1.563 HB2 :: 1.563 HB3 :: 1.563 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.I11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.99 C Shift Assignments>> CA :: 64.693 CB :: 38.091 CG1 :: 29.659 CG2 :: 17.622 CD1 :: 13.299 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>> H :: 8.044 HA :: 3.559 HB :: 1.742 HG12 :: 0.814 HG13 :: 1.519 HG21 :: 0.684 HG22 :: 0.684 HG23 :: 0.684 HD11 :: 0.203 HD12 :: 0.203 HD13 :: 0.203 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.Q12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> Q 0.77 M 0.1 I 0.06 R 0.05 C Shift Assignments>> CA :: 57.726 CB :: 29.288 CG :: 34.556 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 7.766 HA :: 3.788 HB2 :: 1.704 HB3 :: 1.824 HG2 :: 1.944 HG3 :: 2.081 HE21 :: 6.668 HE22 :: 6.965 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) 1.H13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> W 0.51 H 0.48 C Shift Assignments>> CA :: 56.351 CB :: 28.738 CD2 :: 119.765 CE1 :: 135.880 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 :: 7.562 HA :: 4.479 HB2 :: 2.799 HB3 :: 3.427 HD2 :: 7.092 HE1 :: 7.907 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) 1.I14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.99 C Shift Assignments>> CA :: 61.676 CB :: 39.093 CG1 :: 27.716 CG2 :: 17.778 CD1 :: 14.088 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>> H :: 7.436 HA :: 4.116 HB :: 1.908 HG12 :: 1.226 HG13 :: 1.634 HG21 :: 0.870 HG22 :: 0.870 HG23 :: 0.870 HD11 :: 0.826 HD12 :: 0.826 HD13 :: 0.826 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.S15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 54.570 CB :: 63.381 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.373 HA :: 4.964 HB2 :: 3.913 HB3 :: 3.978 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.P16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> CA :: 65.315 CB :: 32.491 CG :: 27.955 CD :: 50.836 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 :: 4.147 HB2 :: 2.007 HB3 :: 2.167 HG2 :: 1.825 HG3 :: 2.152 HD2 :: 3.952 HD3 :: 4.121 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.ORN17 Overall Status: Residue type ORN not supported. 1.T18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> T 0.99 C Shift Assignments>> CA :: 65.640 CB :: 68.772 CG2 :: 22.145 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 :: 7.673 HA :: 4.020 HB :: 4.324 HG21 :: 1.270 HG22 :: 1.270 HG23 :: 1.270 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) 1.I19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.99 C Shift Assignments>> CA :: 64.234 CB :: 37.989 CG1 :: 28.508 CG2 :: 17.768 CD1 :: 13.422 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>> H :: 7.765 HA :: 3.789 HB :: 1.908 HG12 :: 1.241 HG13 :: 1.659 HG21 :: 0.920 HG22 :: 0.920 HG23 :: 0.920 HD11 :: 0.843 HD12 :: 0.843 HD13 :: 0.843 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.A20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.53 M 0.43 I 0.02 C Shift Assignments>> CA :: 55.079 CB :: 18.798 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.264 HA :: 4.047 HB1 :: 1.442 HB2 :: 1.442 HB3 :: 1.442 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.M21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> M 0.95 A 0.04 C Shift Assignments>> CA :: 57.571 CB :: 31.771 CG :: 32.304 CE :: 16.813 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 :: 8.142 HA :: 4.303 HB2 :: 2.141 HB3 :: 2.177 HG2 :: 2.664 HG3 :: 2.770 HE1 :: 2.084 HE2 :: 2.084 HE3 :: 2.084 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) 1.ORN22 Overall Status: Residue type ORN not supported. 1.A23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.51 M 0.45 I 0.03 C Shift Assignments>> CA :: 55.111 CB :: 18.700 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.026 HA :: 4.191 HB1 :: 1.539 HB2 :: 1.539 HB3 :: 1.539 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.I24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.99 C Shift Assignments>> CA :: 64.461 CB :: 38.523 CG1 :: 29.422 CG2 :: 17.736 CD1 :: 13.951 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>> H :: 8.149 HA :: 3.888 HB :: 2.013 HG12 :: 1.196 HG13 :: 1.789 HG21 :: 0.985 HG22 :: 0.985 HG23 :: 0.985 HD11 :: 0.883 HD12 :: 0.883 HD13 :: 0.883 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.N25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> N 0.28 Y 0.24 F 0.22 D 0.2 I 0.02 M 0.01 C Shift Assignments>> CA :: 55.330 CB :: 38.900 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 :: 8.086 HA :: 4.601 HB2 :: 2.809 HB3 :: 2.859 HD21 :: 6.886 HD22 :: 7.556 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) 1.N26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> N 0.36 D 0.33 F 0.14 Y 0.13 C Shift Assignments>> CA :: 54.245 CB :: 39.609 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 :: 7.989 HA :: 4.654 HB2 :: 2.713 HB3 :: 2.749 HD21 :: 7.024 HD22 :: 7.538 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) 1.Y27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> Y 0.99 C Shift Assignments>> CA :: 59.079 CB :: 38.995 CD1 :: 133.074 CD2 :: 133.074 CE1 :: 117.968 CE2 :: 117.968 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 :: 7.812 HA :: 4.353 HB2 :: 2.864 HB3 :: 2.864 HD1 :: 6.880 HD2 :: 6.880 HE1 :: 6.680 HE2 :: 6.680 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) 1.ORN28 Overall Status: Residue type ORN not supported. 1.W29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> W 0.99 C Shift Assignments>> CA :: 57.715 CB :: 29.986 CD1 :: 127.660 CE3 :: 121.219 CZ2 :: 114.632 CZ3 :: 121.767 CH2 :: 124.168 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 :: 8.134 HA :: 4.540 HB2 :: 3.224 HB3 :: 3.323 HD1 :: 7.328 HE1 :: 10.560 HE3 :: 7.714 HZ2 :: 7.431 HZ3 :: 7.058 HH2 :: 7.069 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) 1.ORN30 Overall Status: Residue type ORN not supported. 1.NH231 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 23 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 23 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 23 #Suspicious: 0 C Shift Results: #Consistent: 92 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 176 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0