Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.A1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.91 M 0.07 C 0.01 C Shift Assignments>> CA :: 51.265 CB :: 18.755 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> HA :: 4.170 HB1 :: 1.591 HB2 :: 1.591 HB3 :: 1.591 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.D2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> D 0.52 Y 0.24 K 0.13 C 0.08 C Shift Assignments>> CB :: 40.936 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>> HA :: 4.756 HB2 :: 2.805 HB3 :: 2.704 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.D3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.64 Y 0.12 K 0.11 C 0.1 C Shift Assignments>> CA :: 53.812 CB :: 40.848 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 :: 8.502 HA :: 4.726 HB2 :: 2.877 HB3 :: 2.746 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) N Shift Assignments>> N :: 123.145 Ave N Shift Values>> N :: 120.65(3.86) 1.R4 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> C 0.43 R 0.4 K 0.14 G 0.02 HN Overlap>> 1.D14 1.D14 C Shift Assignments>> CA :: 58.945 CB :: 29.658 CG :: 26.741 CD :: 42.750 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 :: 8.524 HA :: 4.043 HB2 :: 1.877 HB3 :: 1.982 HG2 :: 1.635 HG3 :: 1.726 HD2 :: 3.228 HD3 :: 3.228 HE :: 7.488 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) N Shift Assignments>> N :: 121.446 NE :: 107.440(A) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.C5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.33 C 0.3 Y 0.21 M 0.08 K 0.02 D 0.01 C Shift Assignments>> CA :: 56.737 CB :: 36.976 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.465 HA :: 4.675 HB2 :: 3.267 HB3 :: 3.140 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 :: 118.368 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 0.44 E 0.3 K 0.13 Q 0.09 R 0.01 HN Overlap>> 1.D14 1.D14 C Shift Assignments>> CA :: 59.515 CB :: 28.445 CG :: 35.653 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 :: 8.501 HA :: 4.009 HB2 :: 2.120 HB3 :: 2.120 HG2 :: 2.368 HG3 :: 2.368 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 :: 121.562 Ave N Shift Values>> N :: 120.67(3.48) 1.R7 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> R 0.48 C 0.36 K 0.12 G 0.02 C Shift Assignments>> CA :: 56.178 CB :: 29.463 CG :: 27.193 CD :: 42.727 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 :: 8.073 HA :: 4.131 HB2 :: 1.926 HB3 :: 1.985 HG2 :: 1.821 HG3 :: 1.706 HD2 :: 3.286 HD3 :: 3.247 HE :: 7.432 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) N Shift Assignments>> N :: 117.167 NE :: 107.824(A) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.M8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 M 0.36 Q 0.11 K 0.05 C Shift Assignments>> CA :: 57.991 CB :: 32.167 CG :: 31.499 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 :: 8.120 HA :: 4.325 HB2 :: 2.429 HB3 :: 2.429 HG2 :: 2.809 HG3 :: 2.685 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) N Shift Assignments>> N :: 118.916 Ave N Shift Values>> N :: 120.09(3.57) 1.C9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 D 0.25 Y 0.23 E 0.08 M 0.06 C Shift Assignments>> CA :: 53.529 CB :: 37.987 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.136 HA :: 5.170 HB2 :: 3.462 HB3 :: 3.041 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 :: 114.907 Ave N Shift Values>> N :: 120.17(4.64) 1.Q10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 R 0.22 Q 0.21 K 0.2 M 0.02 C Shift Assignments>> CA :: 57.534 CB :: 27.501 CG :: 32.844 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 :: 7.736 HA :: 4.117 HB2 :: 2.286 HB3 :: 2.354 HG2 :: 2.575 HG3 :: 2.662 HE21 :: 7.604 HE22 :: 6.929 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) N Shift Assignments>> N :: 120.125 NE2 :: 111.544 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.R11 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> C 0.43 K 0.4 R 0.13 G 0.02 C Shift Assignments>> CA :: 58.646 CB :: 28.634 CG :: 25.043 CD :: 42.769 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 :: 7.679 HA :: 4.125 HB2 :: 1.636 HB3 :: 1.727 HG2 :: 1.310 HG3 :: 0.658 HD2 :: 3.032 HD3 :: 3.032 HE :: 6.946 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) N Shift Assignments>> N :: 114.823 NE :: 107.640(A) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.Y12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 E 0.31 Y 0.25 M 0.06 K 0.02 C Shift Assignments>> CA :: 57.663 CB :: 37.055 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 :: 7.405 HA :: 4.574 HB2 :: 3.024 HB3 :: 2.859 HD1 :: 7.358 HD2 :: 7.358 HE1 :: 6.983 HE2 :: 6.983 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 :: 119.718 Ave N Shift Values>> N :: 120.52(4.2) 1.H13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.24 Q 0.22 C 0.14 H 0.13 E 0.13 R 0.08 M 0.01 C Shift Assignments>> CB :: 28.878 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>> HB2 :: 3.435 HB3 :: 3.300 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.D14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.35 K 0.26 D 0.19 Y 0.08 C 0.06 G 0.02 HN Overlap>> 1.R4 1.E6 1.R4 1.E6 C Shift Assignments>> CB :: 42.593 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 :: 8.501 HA :: 4.770 HB2 :: 2.897 HB3 :: 2.809 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) N Shift Assignments>> N :: 121.456 Ave N Shift Values>> N :: 120.65(3.86) 1.R15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 R 0.39 K 0.12 G 0.02 C Shift Assignments>> CA :: 59.230 CB :: 29.636 CG :: 26.757 CD :: 42.791 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 :: 8.975 HA :: 4.014 HB2 :: 2.022 HB3 :: 1.978 HG2 :: 1.856 HG3 :: 1.770 HD2 :: 3.330 HD3 :: 3.330 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) N Shift Assignments>> N :: 126.394 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.R16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.43 R 0.36 K 0.16 G 0.02 C Shift Assignments>> CA :: 59.020 CB :: 28.892 CG :: 26.760 CD :: 42.769 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 :: 8.436 HA :: 4.102 HB2 :: 2.024 HB3 :: 2.024 HG2 :: 1.768 HG3 :: 1.633 HD2 :: 3.303 HD3 :: 3.303 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) N Shift Assignments>> N :: 120.362 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.E17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.42 C 0.41 K 0.09 Q 0.04 M 0.01 C Shift Assignments>> CA :: 58.624 CB :: 29.234 CG :: 36.325 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 :: 8.245 HA :: 3.912 HB2 :: 1.868 HB3 :: 2.131 HG2 :: 2.410 HG3 :: 2.141 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 :: 120.565 Ave N Shift Values>> N :: 120.67(3.48) 1.K18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 K 0.4 R 0.05 C Shift Assignments>> CA :: 60.212 CB :: 31.447 CG :: 24.353 CD :: 28.760 CE :: 41.428 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 :: 8.768 HA :: 3.896 HB2 :: 2.138 HB3 :: 1.885 HG2 :: 1.637 HG3 :: 1.583 HD2 :: 1.856 HD3 :: 1.856 HE2 :: 3.027 HE3 :: 3.027 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 :: 121.316 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.99 HN Overlap>> 1.Y27 1.Y27 C Shift Assignments>> CB :: 31.579 CG :: 24.511 CD :: 28.760 CE :: 41.428 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 :: 8.070 HA :: 4.033 HB2 :: 2.009 HB3 :: 2.009 HG2 :: 1.647 HG3 :: 1.506 HD2 :: 1.760 HD3 :: 1.760 HE2 :: 3.055 HE3 :: 3.055 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 :: 119.130 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Q20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 Q 0.21 K 0.2 R 0.2 M 0.02 E 0.01 C Shift Assignments>> CA :: 58.100 CB :: 27.577 CG :: 32.986 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 :: 7.893 HA :: 4.078 HB2 :: 2.159 HB3 :: 2.093 HG2 :: 2.437 HG3 :: 2.437 HE21 :: 7.468 HE22 :: 6.912 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) N Shift Assignments>> N :: 118.825 NE2 :: 111.527 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.C21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 E 0.3 Y 0.22 M 0.05 K 0.02 C Shift Assignments>> CA :: 59.017 CB :: 36.741 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.992 HA :: 4.232 HB2 :: 3.465 HB3 :: 2.851 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 :: 120.856 Ave N Shift Values>> N :: 120.17(4.64) 1.M22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 M 0.3 K 0.16 Q 0.14 R 0.01 C Shift Assignments>> CA :: 56.986 CB :: 30.725 CG :: 32.012 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 :: 8.673 HA :: 4.290 HB2 :: 2.285 HB3 :: 2.135 HG2 :: 2.647 HG3 :: 2.803 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) N Shift Assignments>> N :: 121.200 Ave N Shift Values>> N :: 120.09(3.57) 1.K23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.47 K 0.44 R 0.08 C Shift Assignments>> CA :: 58.745 CB :: 31.720 CG :: 24.461 CD :: 28.745 CE :: 41.450 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 :: 8.128 HA :: 4.190 HB2 :: 2.007 HB3 :: 2.007 HG2 :: 1.657 HG3 :: 1.566 HD2 :: 1.751 HD3 :: 1.751 HE2 :: 3.049 HE3 :: 3.049 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 :: 120.853 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.94 C 0.03 C Shift Assignments>> CA :: 45.441 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.895 HA2 :: 3.914 HA3 :: 4.144 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 104.975 Ave N Shift Values>> N :: 109.67(3.87) 1.C25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.36 D 0.33 C 0.18 K 0.1 C Shift Assignments>> CA :: 56.480 CB :: 40.435 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.862 HA :: 4.488 HB2 :: 3.264 HB3 :: 3.442 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 :: 119.579 Ave N Shift Values>> N :: 120.17(4.64) 1.R26 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> R 0.44 C 0.37 K 0.15 G 0.02 C Shift Assignments>> CA :: 56.637 CB :: 30.129 CG :: 26.610 CD :: 42.727 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 :: 8.298 HA :: 4.290 HB2 :: 1.681 HB3 :: 1.740 HG2 :: 1.514 HG3 :: 1.566 HD2 :: 3.174 HD3 :: 3.174 HE :: 7.282 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) N Shift Assignments>> N :: 121.480 NE :: 108.044(A) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.Y27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.54 C 0.28 D 0.09 E 0.05 M 0.01 HN Overlap>> 1.K19 1.K19 C Shift Assignments>> CB :: 38.326 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 :: 8.016 HA :: 4.749 HB2 :: 3.301 HB3 :: 3.012 HD1 :: 7.275 HD2 :: 7.275 HE1 :: 6.933 HE2 :: 6.933 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 :: 119.050 Ave N Shift Values>> N :: 120.52(4.2) 1.G28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.95 C 0.03 C Shift Assignments>> CA :: 45.757 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.869 HA2 :: 3.890 HA3 :: 3.890 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 115.958 Ave N Shift Values>> N :: 109.67(3.87) ########################################################################### Overall Results: #Consistent: 24 #Clerical: 0 #Suspicious: 0 #Anomalous: 4 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 28 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 28 #Suspicious: 0 C Shift Results: #Consistent: 76 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 177 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 27 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 4 Error Summary: 1.R4 NE = 107.440(A), Expected = 84.63, Std = 1.6800, ChiSquare = 5.4542e-42 1.R7 NE = 107.824(A), Expected = 84.63, Std = 1.6800, ChiSquare = 2.3465e-43 1.R11 NE = 107.640(A), Expected = 84.63, Std = 1.6800, ChiSquare = 1.0664e-42 1.R26 NE = 108.044(A), Expected = 84.63, Std = 1.6800, ChiSquare = 3.7798e-44