Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.ACE1 Overall Status: Residue type ACE not supported. 1.Y2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> Y 0.67 C 0.32 C Shift Assignments>> CA :: 58.422 CB :: 39.767 CD1 :: 133.067 CD2 :: 133.067 CE1 :: 118.206 CE2 :: 118.206 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 :: 8.147 HA :: 4.579(D) HB2 :: 2.800 HB3 :: 3.043 HD1 :: 7.094 HD2 :: 7.094 HE1 :: 6.795 HE2 :: 6.795 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.G3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.810 HA2 :: 3.958 HA3 :: 4.145 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.R4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> R 0.42 C 0.42 K 0.08 G 0.06 C Shift Assignments>> CA :: 57.908(D) CB :: 30.572 CD :: 43.345 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.560 HA :: 4.116(D) HB2 :: 1.841 HB3 :: 1.905 HG2 :: 1.661 HG3 :: 1.661 HD2 :: 3.181 HD3 :: 3.235 HE :: 7.713 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) 1.E5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> E 0.4 C 0.37 I 0.11 K 0.09 C Shift Assignments>> CA :: 58.253(D) CB :: 29.322 CG :: 36.275 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 :: 9.040 HA :: 4.209(D) HB2 :: 1.973 HB3 :: 2.065 HG2 :: 2.308 HG3 :: 2.308 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) 1.D6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> D 0.24 L 0.21 F 0.14 K 0.13 Y 0.11 C 0.06 N 0.05 R 0.01 C Shift Assignments>> CA :: 55.560 CB :: 41.105 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.110 HA :: 4.554(D) HB2 :: 2.707 HB3 :: 2.764 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) 1.L7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> L 0.68 C 0.27 K 0.01 G 0.01 C Shift Assignments>> CA :: 55.712 CB :: 42.059 CD1 :: 23.848 CD2 :: 25.393 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 :: 7.843 HA :: 4.202(D) HB2 :: 1.635 HB3 :: 1.770 HG :: 1.634 HD11 :: 0.837 HD12 :: 0.837 HD13 :: 0.837 HD21 :: 0.914 HD22 :: 0.914 HD23 :: 0.914 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) 1.D8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> D 0.26 L 0.18 F 0.15 Y 0.13 N 0.09 C 0.07 K 0.05 I 0.01 C Shift Assignments>> CA :: 55.350 CB :: 40.563 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.152 HA :: 4.560(D) HB2 :: 2.716 HB3 :: 2.716 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) 1.V9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> V 0.82 C 0.17 C Shift Assignments>> CA :: 64.210(D) CB :: 32.144 CG1 :: 21.290 CG2 :: 21.388 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.921 HA :: 3.957(D) HB :: 2.213 HG11 :: 0.974 HG12 :: 0.974 HG13 :: 0.974 HG21 :: 1.034 HG22 :: 1.034 HG23 :: 1.034 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) 1.L10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> L 0.65 C 0.31 K 0.01 C Shift Assignments>> CA :: 56.294(D) CB :: 41.905 CD1 :: 23.637 CD2 :: 25.455 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 :: 7.984 HA :: 4.183(D) HB2 :: 1.613 HB3 :: 1.859 HD11 :: 0.859 HD12 :: 0.859 HD13 :: 0.859 HD21 :: 0.917 HD22 :: 0.917 HD23 :: 0.917 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) 1.G11 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.107 HA2 :: 3.837 HA3 :: 3.958 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.L12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> L 0.66 C 0.28 G 0.02 A 0.01 K 0.01 C Shift Assignments>> CA :: 55.604 CB :: 42.451 CD1 :: 23.508 CD2 :: 25.516 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 :: 7.942 HA :: 4.256(D) HB2 :: 1.502 HB3 :: 1.739 HG :: 1.745 HD11 :: 0.873 HD12 :: 0.873 HD13 :: 0.873 HD21 :: 0.931 HD22 :: 0.931 HD23 :: 0.931 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) 1.T13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> T 0.93 C 0.06 C Shift Assignments>> CA :: 62.971(D) CB :: 69.863(D) CG2 :: 21.455 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 :: 7.992 HA :: 4.210(D) HB :: 4.085(D) HG21 :: 1.053 HG22 :: 1.053 HG23 :: 1.053 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.F14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> F 0.67 C 0.32 C Shift Assignments>> CA :: 58.107 CB :: 39.724 CD1 :: 132.020 CD2 :: 132.020 CE1 :: 131.223 CE2 :: 131.223 CZ :: 129.437 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 :: 8.190 HA :: 4.583(D) HB2 :: 3.020 HB3 :: 3.162 HD1 :: 7.266 HD2 :: 7.266 HE1 :: 7.267 HE2 :: 7.267 HZ :: 7.175 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.R15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> R 0.46 C 0.36 K 0.08 G 0.07 C Shift Assignments>> CA :: 56.049 CB :: 30.964 CD :: 43.473 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.141 HA :: 4.232(D) HB2 :: 1.734 HB3 :: 1.867 HG2 :: 1.577 HG3 :: 1.627 HD2 :: 3.165 HD3 :: 3.165 HE :: 7.408 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) 1.NH216 Overall Status: Residue type NH2 not supported. 2.ACE1 Overall Status: Residue type ACE not supported. 2.T2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> T 0.92 C 0.07 C Shift Assignments>> CA :: 62.816(D) CB :: 69.926(D) CG2 :: 21.856 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 :: 8.278 HA :: 4.263(D) HB :: 4.111(D) HG21 :: 1.190 HG22 :: 1.190 HG23 :: 1.190 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) 2.V3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> V 0.66 C 0.33 C Shift Assignments>> CA :: 62.206(D) CB :: 33.005 CG1 :: 21.296 CG2 :: 20.921 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.236 HA :: 4.124(D) HB :: 2.084 HG11 :: 0.910 HG12 :: 0.910 HG13 :: 0.910 HG21 :: 0.942 HG22 :: 0.942 HG23 :: 0.942 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) 2.N4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.655 HB2 :: 2.941 HB3 :: 2.702 HD21 :: 6.732 HD22 :: 8.109 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) 2.P5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.85 C 0.14 C Shift Assignments>> CA :: 65.371 CB :: 32.344 CG :: 27.848 CD :: 50.939 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 :: 4.356(D) HB2 :: 1.884 HB3 :: 2.419 HG2 :: 2.064 HG3 :: 2.064 HD2 :: 3.747 HD3 :: 3.862 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) 2.I6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> I 0.83 C 0.16 C Shift Assignments>> CA :: 64.387(D) CB :: 37.614 CG1 :: 29.136 CG2 :: 17.651 CD1 :: 13.325 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 :: 8.015 HA :: 3.823(D) HB :: 2.020 HG12 :: 1.189 HG13 :: 1.668 HG21 :: 0.875 HG22 :: 0.875 HG23 :: 0.875 HD11 :: 0.911 HD12 :: 0.911 HD13 :: 0.911 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) 2.I7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> I 0.82 C 0.17 C Shift Assignments>> CA :: 64.098(D) CB :: 37.131 CG1 :: 28.562 CG2 :: 17.651 CD1 :: 12.270 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 :: 7.601 HA :: 3.671(D) HB :: 1.993 HG12 :: 1.218 HG13 :: 1.555 HG21 :: 0.872 HG22 :: 0.872 HG23 :: 0.872 HD11 :: 0.854 HD12 :: 0.854 HD13 :: 0.854 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) 2.Y8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> Y 0.65 C 0.34 C Shift Assignments>> CA :: 61.024(D) CB :: 38.125 CD1 :: 132.929 CD2 :: 132.929 CE1 :: 118.320 CE2 :: 118.320 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 :: 8.096 HA :: 4.111(D) HB2 :: 3.025 HB3 :: 3.066 HD1 :: 7.085 HD2 :: 7.085 HE1 :: 6.808 HE2 :: 6.808 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) 2.A9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> A 0.89 C 0.05 I 0.03 C Shift Assignments>> CA :: 54.783(D) CB :: 18.641 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.900 HA :: 4.075(D) HB1 :: 1.543 HB2 :: 1.543 HB3 :: 1.543 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 2.L10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> L 0.51 C 0.38 R 0.09 G 0.01 C Shift Assignments>> CA :: 57.148(D) CB :: 42.181 CG :: 26.948 CD1 :: 23.530 CD2 :: 25.831 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 :: 7.949 HA :: 4.079(D) HB2 :: 1.538 HB3 :: 1.906 HG :: 1.921 HD11 :: 0.851 HD12 :: 0.851 HD13 :: 0.851 HD21 :: 0.874 HD22 :: 0.874 HD23 :: 0.874 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) 2.R11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> R 0.34 L 0.22 G 0.12 F 0.09 C 0.08 Y 0.05 D 0.03 K 0.03 C Shift Assignments>> CA :: 57.663 CD :: 43.808 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.948 HA :: 4.179(D) HB2 :: 1.806 HB3 :: 1.905 HG2 :: 1.671 HD2 :: 3.088 HD3 :: 3.088 HE :: 7.460 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) 2.S12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 59.309 CB :: 63.835 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.763 HA :: 4.321(D) HB2 :: 3.795(D) HB3 :: 3.867(D) 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) 2.K13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> K 0.46 C 0.38 R 0.14 C Shift Assignments>> CA :: 56.310 CB :: 32.801 CG :: 24.852 CD :: 28.906 CE :: 42.114 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 :: 7.981 HA :: 4.245(D) HB2 :: 1.784 HB3 :: 1.864 HG2 :: 1.442 HG3 :: 1.471 HD2 :: 1.658 HD3 :: 1.658 HE2 :: 2.922 HE3 :: 2.922 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) 2.D14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> D 0.34 N 0.2 L 0.17 F 0.09 Y 0.07 C 0.06 K 0.03 C Shift Assignments>> CA :: 53.814 CB :: 40.538 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.308 HA :: 4.660(D) HB2 :: 2.551 HB3 :: 2.837 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) 2.L15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> L 0.52 C 0.38 R 0.07 C Shift Assignments>> CA :: 57.148(D) CB :: 42.097 CG :: 27.240 CD1 :: 23.937 CD2 :: 25.515 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 :: 8.354 HA :: 4.084(D) HB2 :: 1.601 HB3 :: 1.767 HG :: 1.762 HD11 :: 0.869 HD12 :: 0.869 HD13 :: 0.869 HD21 :: 0.962 HD22 :: 0.962 HD23 :: 0.962 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) 2.R16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> C 0.45 R 0.41 G 0.07 K 0.04 C Shift Assignments>> CA :: 58.929(D) CB :: 29.901 CG :: 27.894 CD :: 43.432 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.280 HA :: 3.965(D) HB2 :: 1.772 HB3 :: 1.804 HG2 :: 1.517 HG3 :: 1.562 HD2 :: 3.182 HD3 :: 3.182 HE :: 7.709 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) 2.H17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> H 0.56 C 0.43 C Shift Assignments>> CA :: 56.626 CB :: 29.182 CD2 :: 119.793 CE1 :: 136.839 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 :: 7.875 HA :: 4.541(D) HB2 :: 3.107 HB3 :: 3.311 HD2 :: 7.215 HE1 :: 8.325 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) 2.A18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> A 0.93 C 0.03 I 0.01 C Shift Assignments>> CA :: 54.053(D) CB :: 18.883 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.785 HA :: 4.079(D) HB1 :: 1.263 HB2 :: 1.263 HB3 :: 1.263 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 2.F19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> F 0.66 C 0.33 C Shift Assignments>> CA :: 58.139 CB :: 39.535 CD1 :: 132.049 CD2 :: 132.049 CE1 :: 130.974 CE2 :: 130.974 CZ :: 129.121 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 :: 7.881 HA :: 4.510(D) HB2 :: 3.017 HB3 :: 3.234 HD1 :: 7.285 HD2 :: 7.285 HE1 :: 7.227 HE2 :: 7.227 HZ :: 7.124 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) 2.R20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> R 0.46 C 0.37 G 0.08 K 0.07 C Shift Assignments>> CA :: 56.049 CB :: 30.886 CD :: 43.511 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.872 HA :: 4.231(D) HB2 :: 1.785 HB3 :: 1.897 HG2 :: 1.621 HG3 :: 1.656 HD2 :: 3.162 HD3 :: 3.162 HE :: 7.452 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) 2.NH221 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 3 #Clerical: 30 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 30 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 3 Shift Relative Order (SRO) Results: #Consistent: 33 #Suspicious: 0 C Shift Results: #Consistent: 98 #Duplicate: 17 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 216 #Duplicate: 34 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.Y2 HA = 4.579(D), Expected = 4.63, Std = 0.5600, ChiSquare = 9.2744e-01 1.R4 CA = 57.908(D), Expected = 56.77, Std = 2.3100, ChiSquare = 6.2227e-01 1.R4 HA = 4.116(D), Expected = 4.30, Std = 0.4600, ChiSquare = 6.8916e-01 1.E5 CA = 58.253(D), Expected = 57.32, Std = 2.0900, ChiSquare = 6.5530e-01 1.E5 HA = 4.209(D), Expected = 4.25, Std = 0.4100, ChiSquare = 9.2034e-01 1.D6 HA = 4.554(D), Expected = 4.59, Std = 0.3200, ChiSquare = 9.1043e-01 1.L7 HA = 4.202(D), Expected = 4.32, Std = 0.4700, ChiSquare = 8.0176e-01 1.D8 HA = 4.560(D), Expected = 4.59, Std = 0.3200, ChiSquare = 9.2531e-01 1.V9 CA = 64.210(D), Expected = 62.49, Std = 2.8600, ChiSquare = 5.4757e-01 1.V9 HA = 3.957(D), Expected = 4.19, Std = 0.5800, ChiSquare = 6.8789e-01 1.L10 CA = 56.294(D), Expected = 55.62, Std = 2.1300, ChiSquare = 7.5167e-01 1.L10 HA = 4.183(D), Expected = 4.32, Std = 0.4700, ChiSquare = 7.7068e-01 1.L12 HA = 4.256(D), Expected = 4.32, Std = 0.4700, ChiSquare = 8.9169e-01 1.T13 CA = 62.971(D), Expected = 62.22, Std = 2.5900, ChiSquare = 7.7185e-01 1.T13 CB = 69.863(D), Expected = 69.73, Std = 1.6300, ChiSquare = 9.3497e-01 1.T13 HA = 4.210(D), Expected = 4.46, Std = 0.4800, ChiSquare = 6.0248e-01 1.T13 HB = 4.085(D), Expected = 4.17, Std = 0.3300, ChiSquare = 7.9673e-01 1.F14 HA = 4.583(D), Expected = 4.63, Std = 0.5700, ChiSquare = 9.3428e-01 1.R15 HA = 4.232(D), Expected = 4.30, Std = 0.4600, ChiSquare = 8.8248e-01 2.T2 CA = 62.816(D), Expected = 62.22, Std = 2.5900, ChiSquare = 8.1800e-01 2.T2 CB = 69.926(D), Expected = 69.73, Std = 1.6300, ChiSquare = 9.0429e-01 2.T2 HA = 4.263(D), Expected = 4.46, Std = 0.4800, ChiSquare = 6.8150e-01 2.T2 HB = 4.111(D), Expected = 4.17, Std = 0.3300, ChiSquare = 8.5810e-01 2.V3 CA = 62.206(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.2090e-01 2.V3 HA = 4.124(D), Expected = 4.19, Std = 0.5800, ChiSquare = 9.0940e-01 2.P5 HA = 4.356(D), Expected = 4.40, Std = 0.3300, ChiSquare = 8.9393e-01 2.I6 CA = 64.387(D), Expected = 61.61, Std = 2.6800, ChiSquare = 3.0011e-01 2.I6 HA = 3.823(D), Expected = 4.18, Std = 0.5600, ChiSquare = 5.2380e-01 2.I7 CA = 64.098(D), Expected = 61.61, Std = 2.6800, ChiSquare = 3.5322e-01 2.I7 HA = 3.671(D), Expected = 4.18, Std = 0.5600, ChiSquare = 3.6339e-01 2.Y8 CA = 61.024(D), Expected = 58.13, Std = 2.5100, ChiSquare = 2.4892e-01 2.Y8 HA = 4.111(D), Expected = 4.63, Std = 0.5600, ChiSquare = 3.5404e-01 2.A9 CA = 54.783(D), Expected = 53.14, Std = 1.9800, ChiSquare = 4.0665e-01 2.A9 HA = 4.075(D), Expected = 4.26, Std = 0.4400, ChiSquare = 6.7415e-01 2.L10 CA = 57.148(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.7315e-01 2.L10 HA = 4.079(D), Expected = 4.32, Std = 0.4700, ChiSquare = 6.0811e-01 2.R11 HA = 4.179(D), Expected = 4.30, Std = 0.4600, ChiSquare = 7.9252e-01 2.S12 HA = 4.321(D), Expected = 4.48, Std = 0.4000, ChiSquare = 6.9100e-01 2.S12 HB2 = 3.795(D), Expected = 3.88, Std = 0.2500, ChiSquare = 7.3386e-01 2.S12 HB3 = 3.867(D), Expected = 3.85, Std = 0.2700, ChiSquare = 9.4980e-01 2.K13 HA = 4.245(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.5469e-01 2.D14 HA = 4.660(D), Expected = 4.59, Std = 0.3200, ChiSquare = 8.2684e-01 2.L15 CA = 57.148(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.7315e-01 2.L15 HA = 4.084(D), Expected = 4.32, Std = 0.4700, ChiSquare = 6.1558e-01 2.R16 CA = 58.929(D), Expected = 56.77, Std = 2.3100, ChiSquare = 3.4998e-01 2.R16 HA = 3.965(D), Expected = 4.30, Std = 0.4600, ChiSquare = 4.6645e-01 2.H17 HA = 4.541(D), Expected = 4.61, Std = 0.4300, ChiSquare = 8.7251e-01 2.A18 CA = 54.053(D), Expected = 53.14, Std = 1.9800, ChiSquare = 6.4472e-01 2.A18 HA = 4.079(D), Expected = 4.26, Std = 0.4400, ChiSquare = 6.8081e-01 2.F19 HA = 4.510(D), Expected = 4.63, Std = 0.5700, ChiSquare = 8.3326e-01 2.R20 HA = 4.231(D), Expected = 4.30, Std = 0.4600, ChiSquare = 8.8076e-01