Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.N1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.43 D 0.19 C 0.16 Y 0.08 F 0.06 L 0.04 E 0.01 C Shift Assignments>> CA :: 53.215 CB :: 38.858 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> HA :: 4.218 HB2 :: 2.925 HB3 :: 2.863 HD21 :: 7.708 HD22 :: 6.908 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> ND2 :: 112.651 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.E2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> E 0.4 C 0.38 K 0.08 I 0.06 Q 0.05 C Shift Assignments>> CA :: 57.017 CB :: 30.250 CG :: 36.259 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> HA :: 4.307 HB2 :: 2.065 HB3 :: 1.922 HG2 :: 2.261 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) 1.L3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.57 C 0.26 R 0.1 G 0.03 C Shift Assignments>> CA :: 55.045 CB :: 42.732 CG :: 27.149 CD1 :: 23.995 CD2 :: 25.202 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.219 HA :: 4.319 HB2 :: 1.611 HB3 :: 1.567 HG :: 1.593 HD11 :: 0.851 HD12 :: 0.851 HD13 :: 0.851 HD21 :: 0.882 HD22 :: 0.882 HD23 :: 0.882 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 121.828 Ave N Shift Values>> N :: 121.98(4.07) 1.D4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.28 L 0.2 K 0.12 C 0.1 N 0.1 F 0.07 Y 0.05 R 0.04 C Shift Assignments>> CA :: 53.893 CB :: 41.340 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.204 HA :: 4.654 HB2 :: 2.556 HB3 :: 2.732 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 122.456 Ave N Shift Values>> N :: 120.73(4.2) 1.V5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.71 C 0.28 C Shift Assignments>> CA :: 61.900 CB :: 31.966 CG1 :: 21.400 CG2 :: 21.600 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.174 HA :: 4.187 HB :: 2.107 HG11 :: 0.954 HG12 :: 0.954 HG13 :: 0.954 HG21 :: 0.929 HG22 :: 0.929 HG23 :: 0.929 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 120.681 Ave N Shift Values>> N :: 121.02(4.96) 1.P6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.87 C 0.12 C Shift Assignments>> CA :: 64.196 CB :: 31.955 CG :: 27.965 CD :: 50.564 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.357 HB2 :: 2.412 HB3 :: 1.905 HG2 :: 2.046 HG3 :: 1.990 HD2 :: 3.873 HD3 :: 3.633 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.E7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.38 C 0.36 I 0.14 K 0.07 Q 0.03 HN Overlap>> 1.Q24 1.Q24 C Shift Assignments>> CA :: 58.575 CB :: 29.976 CG :: 36.388 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.452 HA :: 4.139 HB2 :: 2.051 HG2 :: 2.327 HG3 :: 2.239 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 121.191 Ave N Shift Values>> N :: 120.68(3.68) 1.Q8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.27 Q 0.25 K 0.24 E 0.14 R 0.05 I 0.02 C Shift Assignments>> CA :: 57.816 CB :: 28.805 CG :: 34.033 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.519 HA :: 4.175 HB2 :: 2.101 HB3 :: 2.043 HG2 :: 2.487 HG3 :: 2.422 HE21 :: 7.500 HE22 :: 6.810 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 118.505 NE2 :: 111.587 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.V9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.92 C 0.07 C Shift Assignments>> CA :: 65.207 CB :: 31.851 CG1 :: 21.600 CG2 :: 22.443 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 7.956 HA :: 3.752 HB :: 2.146 HG11 :: 0.920 HG12 :: 0.920 HG13 :: 0.920 HG21 :: 0.961 HG22 :: 0.961 HG23 :: 0.961 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 118.861 Ave N Shift Values>> N :: 121.02(4.96) 1.D10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.19 L 0.16 F 0.16 Y 0.13 C 0.12 D 0.11 R 0.05 I 0.02 N 0.01 C Shift Assignments>> CA :: 56.822 CB :: 41.226 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.068 HA :: 4.371 HB2 :: 2.676 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 120.849 Ave N Shift Values>> N :: 120.73(4.2) 1.K11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.39 C 0.37 R 0.21 G 0.01 C Shift Assignments>> CA :: 58.505 CB :: 32.500 CG :: 25.181 CD :: 29.047 CE :: 42.220 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.864 HA :: 4.040 HB2 :: 1.851 HG2 :: 1.552 HG3 :: 1.437 HD2 :: 1.662 HE2 :: 2.960 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 118.293 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.L12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 C 0.33 R 0.08 G 0.01 C Shift Assignments>> CA :: 57.449 CB :: 42.122 CG :: 27.066 CD1 :: 24.072 CD2 :: 25.112 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 7.762 HA :: 4.146 HB2 :: 1.634 HB3 :: 1.835 HG :: 1.734 HD11 :: 0.862 HD12 :: 0.862 HD13 :: 0.862 HD21 :: 0.903 HD22 :: 0.903 HD23 :: 0.903 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 120.247 Ave N Shift Values>> N :: 121.98(4.07) 1.I13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.87 C 0.12 C Shift Assignments>> CA :: 63.988 CB :: 37.884 CG1 :: 28.684 CG2 :: 17.694 CD1 :: 13.320 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.004 HA :: 3.781 HB :: 1.995 HG12 :: 1.654 HG13 :: 1.149 HG21 :: 0.884 HG22 :: 0.884 HG23 :: 0.884 HD11 :: 0.828 HD12 :: 0.828 HD13 :: 0.828 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 118.217 Ave N Shift Values>> N :: 121.6(4.72) 1.Q14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.27 Q 0.25 K 0.24 E 0.14 R 0.05 I 0.02 HN Overlap>> 1.C30 1.C30 C Shift Assignments>> CA :: 57.782 CB :: 28.805 CG :: 34.000 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.023 HA :: 4.125 HB2 :: 2.171 HB3 :: 2.090 HG2 :: 2.489 HG3 :: 2.428 HE21 :: 7.488 HE22 :: 6.743 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 119.218 NE2 :: 112.366 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.Q15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.27 C 0.26 K 0.25 E 0.14 R 0.04 C Shift Assignments>> CA :: 56.357 CB :: 29.113 CG :: 34.050 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 7.890 HA :: 4.320 HB2 :: 2.211 HB3 :: 2.088 HG2 :: 2.422 HE21 :: 7.321 HE22 :: 6.723 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 117.615 NE2 :: 110.848 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.A16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.93 C 0.03 C Shift Assignments>> CA :: 53.554 CB :: 18.916 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.008 HA :: 4.256 HB1 :: 1.460 HB2 :: 1.460 HB3 :: 1.460 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.069 Ave N Shift Values>> N :: 123.23(3.7) 1.T17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.96 C 0.03 C Shift Assignments>> CA :: 63.698 CB :: 69.271 CG2 :: 21.900 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.992 HA :: 4.180 HB :: 4.299 HG21 :: 1.266 HG22 :: 1.266 HG23 :: 1.266 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 111.819 Ave N Shift Values>> N :: 115.7(5.05) 1.S18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 59.368 CB :: 63.694 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.060 HA :: 4.471 HB2 :: 3.907 HB3 :: 4.064 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 116.820 Ave N Shift Values>> N :: 116.3(3.95) 1.I19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.85 C 0.14 C Shift Assignments>> CA :: 63.988 CB :: 37.153 CG1 :: 28.955 CG2 :: 18.232 CD1 :: 12.832 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.348 HA :: 3.797 HB :: 2.051 HG12 :: 1.697 HG13 :: 1.300 HG21 :: 0.992 HG22 :: 0.992 HG23 :: 0.992 HD11 :: 0.899 HD12 :: 0.899 HD13 :: 0.899 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 122.956 Ave N Shift Values>> N :: 121.6(4.72) 1.E20 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.47 E 0.34 I 0.07 Q 0.07 K 0.03 C Shift Assignments>> CA :: 59.744 CB :: 31.590 CG :: 35.359 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.144 HA :: 3.136 HB2 :: 1.203(S) HG2 :: 1.834 HG3 :: 1.691 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 122.206 Ave N Shift Values>> N :: 120.68(3.68) 1.R21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.45 C 0.37 K 0.08 G 0.08 C Shift Assignments>> CA :: 58.925 CB :: 29.979 CG :: 27.570 CD :: 43.349 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 7.712 HA :: 3.989 HB2 :: 1.869 HG2 :: 1.698 HG3 :: 1.601 HD2 :: 3.192 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 118.031 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.L22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.48 C 0.34 R 0.13 G 0.02 C Shift Assignments>> CA :: 58.297 CB :: 42.470 CG :: 26.975 CD1 :: 24.232 CD2 :: 25.813 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 7.955 HA :: 4.233 HB2 :: 1.641 HB3 :: 2.014 HG :: 1.900 HD11 :: 0.990 HD12 :: 0.990 HD13 :: 0.990 HD21 :: 0.937 HD22 :: 0.937 HD23 :: 0.937 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 120.166 Ave N Shift Values>> N :: 121.98(4.07) 1.C23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.25 I 0.18 C 0.18 Y 0.17 K 0.11 R 0.05 L 0.03 C Shift Assignments>> CA :: 60.813 CB :: 41.569 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.634 HA :: 4.150 HB2 :: 3.291 HB3 :: 3.221 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 117.824 Ave N Shift Values>> N :: 119.95(4.79) 1.Q24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.3 K 0.25 Q 0.23 R 0.1 E 0.07 I 0.02 P 0.01 HN Overlap>> 1.E7 1.E7 C Shift Assignments>> CA :: 59.043 CB :: 28.204 CG :: 33.435 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.448 HA :: 3.924 HB2 :: 2.109 HB3 :: 2.050 HG2 :: 2.510 HG3 :: 2.418 HE21 :: 7.374 HE22 :: 6.656 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 121.235 NE2 :: 110.640 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.H25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.17 C 0.15 E 0.14 R 0.14 H 0.11 Q 0.08 K 0.07 V 0.05 I 0.04 C Shift Assignments>> CA :: 58.623 CB :: 30.843 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 7.911 HA :: 4.284 HB2 :: 2.802 HB3 :: 3.027 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 115.584 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.Y26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.63 C 0.36 C Shift Assignments>> CA :: 60.020 CB :: 39.612 CD1 :: 133.172 CD2 :: 133.172 CE1 :: 118.204 CE2 :: 118.204 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 8.030 HA :: 4.449 HB2 :: 3.067 HB3 :: 2.859 HD1 :: 7.296 HD2 :: 7.296 HE1 :: 6.833 HE2 :: 6.833 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 114.240 Ave N Shift Values>> N :: 120.79(4.69) 1.I27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.77 C 0.22 C Shift Assignments>> CA :: 62.316 CB :: 38.441 CG1 :: 27.940 CG2 :: 18.113 CD1 :: 12.591 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 7.866 HA :: 4.326 HB :: 2.410 HG12 :: 1.639 HG13 :: 1.289 HG21 :: 1.090 HG22 :: 1.090 HG23 :: 1.090 HD11 :: 0.941 HD12 :: 0.941 HD13 :: 0.941 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 116.156 Ave N Shift Values>> N :: 121.6(4.72) 1.G28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.09 L 0.07 R 0.01 C Shift Assignments>> CA :: 45.732 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.317 HA2 :: 4.244 HA3 :: 3.768 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.149 Ave N Shift Values>> N :: 109.91(4.29) 1.W29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.54 C 0.42 H 0.02 C Shift Assignments>> CA :: 57.861 CB :: 29.596 CD1 :: 126.839 CE3 :: 120.992 CZ2 :: 114.415 CZ3 :: 120.992 CH2 :: 123.916 Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 7.166 HA :: 4.654 HB2 :: 3.239 HB3 :: 3.085 HD1 :: 7.279 HE1 :: 10.534 HE3 :: 7.495 HZ2 :: 7.436 HZ3 :: 6.900 HH2 :: 7.038 Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 121.864 NE1 :: 130.837 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.C30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.49 L 0.2 C 0.11 R 0.09 D 0.06 F 0.01 HN Overlap>> 1.Q14 1.Q14 C Shift Assignments>> CA :: 52.307 CB :: 44.287 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.044 HA :: 4.831 HB2 :: 3.161 HB3 :: 3.011 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 119.218 Ave N Shift Values>> N :: 119.95(4.79) 1.P31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.84 C 0.15 C Shift Assignments>> CA :: 63.680 CB :: 31.226 CG :: 26.244 CD :: 49.818 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.218 HB2 :: 1.635 HB3 :: 1.513 HG2 :: 1.034 HG3 :: 0.752 HD2 :: 2.841 HD3 :: 2.604 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.F32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.55 C 0.44 C Shift Assignments>> CA :: 57.337 CB :: 38.535 CD1 :: 131.224 CD2 :: 131.224 CE1 :: 130.980 CE2 :: 130.980 CZ :: 129.275 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 6.394 HA :: 4.205 HB2 :: 2.676 HD1 :: 6.900 HD2 :: 6.900 HE1 :: 7.141 HE2 :: 7.140 HZ :: 7.061 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 115.357 Ave N Shift Values>> N :: 120.69(4.18) 1.W33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.56 C 0.42 H 0.01 C Shift Assignments>> CA :: 59.978 CB :: 30.927 CD1 :: 127.326 CE3 :: 120.749 CZ2 :: 114.902 CZ3 :: 120.505 CH2 :: 123.185 Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 7.152 HA :: 4.432 HB2 :: 3.319 HB3 :: 2.990 HD1 :: 7.260 HE1 :: 10.423 HE3 :: 7.554 HZ2 :: 7.371 HZ3 :: 7.088 HH2 :: 6.986 Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 123.725 NE1 :: 130.589 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) ########################################################################### Overall Results: #Consistent: 32 #Clerical: 0 #Suspicious: 1 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 33 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 33 #Suspicious: 0 C Shift Results: #Consistent: 123 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 233 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 N Shift Results: #Consistent: 36 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.E20 HB2 = 1.203(S), Expected = 2.04, Std = 0.2200, ChiSquare = 1.4206e-04