Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S5 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S6 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.79 L 0.08 C 0.08 R 0.02 C Shift Assignments>> C :: 174.552 CA :: 45.476 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> HA2 :: 4.020 HA3 :: 4.020 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) 1.T8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.92 C 0.07 C Shift Assignments>> C :: 175.300 CA :: 61.837 CB :: 69.739 CG2 :: 21.513 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 :: 8.124 HA :: 4.310 HB :: 4.251 HG21 :: 1.141 HG22 :: 1.141 HG23 :: 1.141 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 :: 112.807 Ave N Shift Values>> N :: 115.7(5.05) 1.G9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.75 L 0.1 C 0.08 R 0.04 C Shift Assignments>> C :: 174.012 CA :: 45.215 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.427 HA2 :: 3.908 HA3 :: 3.908 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 111.107 Ave N Shift Values>> N :: 109.91(4.29) 1.E10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.38 C 0.36 M 0.13 K 0.06 I 0.04 C Shift Assignments>> C :: 176.190 CA :: 56.427 CB :: 30.579 CG :: 36.272 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 :: 8.157 HA :: 4.192 HB2 :: 1.933 HB3 :: 1.823 HG2 :: 2.213 HG3 :: 2.165 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 :: 120.447 Ave N Shift Values>> N :: 120.68(3.68) 1.K11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.47 C 0.32 R 0.15 M 0.04 G 0.01 C Shift Assignments>> C :: 174.187 CA :: 54.101 CB :: 32.610 CG :: 24.771 CD :: 29.292 CE :: 42.003 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 :: 8.316 HA :: 4.442 HB2 :: 1.530 HB3 :: 1.530 HG2 :: 1.311 HG3 :: 1.232 HD2 :: 1.526 HD3 :: 1.526 HE2 :: 2.866 HE3 :: 2.866 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 :: 123.159 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.P12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.81 C 0.18 C Shift Assignments>> C :: 176.447 CA :: 63.210 CB :: 32.232 CG :: 27.070 CD :: 50.402 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 :: 4.407 HB2 :: 1.421 HB3 :: 1.993 HG2 :: 1.818 HG3 :: 1.749 HD2 :: 3.646 HD3 :: 3.517 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.F13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.6 C 0.39 C Shift Assignments>> C :: 174.289 CA :: 57.386 CB :: 40.677 CD1 :: 131.553 CD2 :: 131.553 CE1 :: 131.504 CE2 :: 131.504 CZ :: 129.945 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 :: 8.425 HA :: 4.561 HB2 :: 2.943 HB3 :: 2.802 HD1 :: 7.135 HD2 :: 7.135 HE1 :: 7.347 HE2 :: 7.347 HZ :: 7.321 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 :: 119.708 Ave N Shift Values>> N :: 120.69(4.18) 1.K14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 K 0.41 R 0.14 M 0.02 C Shift Assignments>> C :: 175.445 CA :: 55.128 CB :: 35.217 CG :: 24.546 CD :: 29.330 CE :: 41.875 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 :: 8.599 HA :: 4.876 HB2 :: 1.580 HB3 :: 1.503 HG2 :: 1.094 HG3 :: 1.094 HD2 :: 1.512 HD3 :: 1.512 HE2 :: 2.868 HE3 :: 2.868 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 :: 124.280 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.C15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.18 E 0.18 R 0.14 H 0.13 I 0.12 K 0.12 V 0.04 M 0.04 C Shift Assignments>> C :: 176.812 CA :: 59.229 CB :: 29.719 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 9.153 HA :: 4.498 HB2 :: 2.816 HB3 :: 3.344 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 :: 126.829 Ave N Shift Values>> N :: 119.95(4.79) 1.D16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.21 D 0.18 L 0.17 C 0.16 K 0.15 N 0.04 I 0.03 R 0.02 C Shift Assignments>> C :: 176.032 CA :: 56.451 CB :: 40.727 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 :: 9.242 HA :: 4.402 HB2 :: 2.696 HB3 :: 2.633 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 :: 131.329 Ave N Shift Values>> N :: 120.73(4.2) 1.I17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.82 C 0.17 C Shift Assignments>> C :: 177.086 CA :: 63.212 CB :: 38.137 CG1 :: 27.850 CG2 :: 16.303 CD1 :: 11.836 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 :: 8.635 HA :: 3.821 HB :: 1.033 HG12 :: 1.035 HG13 :: 1.318 HG21 :: 0.237 HG22 :: 0.237 HG23 :: 0.237 HD11 :: 0.608 HD12 :: 0.608 HD13 :: 0.608 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 :: 121.275 Ave N Shift Values>> N :: 121.6(4.72) 1.C18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.22 K 0.19 M 0.15 R 0.12 E 0.1 H 0.09 V 0.08 I 0.01 C Shift Assignments>> C :: 176.599 CA :: 58.167 CB :: 32.381 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.067 HA :: 5.107 HB2 :: 2.847 HB3 :: 3.424 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 :: 115.895 Ave N Shift Values>> N :: 119.95(4.79) 1.G19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.12 L 0.05 C Shift Assignments>> C :: 173.734 CA :: 46.439 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.004 HA2 :: 3.769 HA3 :: 4.167 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 113.203 Ave N Shift Values>> N :: 109.91(4.29) 1.K20 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 R 0.44 G 0.01 M 0.01 C Shift Assignments>> C :: 174.356 CA :: 57.737 CB :: 33.982 CG :: 29.334(S) CD :: 26.448 CE :: 42.321 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 :: 7.822 HA :: 4.045 HB2 :: 1.381 HB3 :: 1.318 HG2 :: 1.532 HG3 :: 1.532 HD2 :: 1.529 HD3 :: 1.188 HE2 :: 2.954 HE3 :: 2.954 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 :: 122.356 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.S21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.96 T 0.03 C Shift Assignments>> C :: 173.041 CA :: 57.281 CB :: 65.661 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.870 HA :: 5.187 HB2 :: 3.489 HB3 :: 3.489 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 :: 114.802 Ave N Shift Values>> N :: 116.3(3.95) 1.F22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.43 G 0.31 C 0.24 C Shift Assignments>> C :: 175.163 CA :: 58.014 CB :: 44.178 CD1 :: 131.891 CD2 :: 131.891 CE1 :: 130.750 CE2 :: 130.750 CZ :: 128.723 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 :: 8.795 HA :: 3.364 HB2 :: 2.548 HB3 :: 3.031 HD1 :: 7.077 HD2 :: 7.077 HE1 :: 6.701 HE2 :: 6.701 HZ :: 6.133 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 :: 118.519 Ave N Shift Values>> N :: 120.69(4.18) 1.C23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.25 R 0.18 C 0.17 K 0.11 E 0.09 H 0.08 L 0.05 P 0.02 C Shift Assignments>> C :: 174.498 CA :: 59.537 CB :: 27.668 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> HA :: 4.584 HB2 :: 3.001 HB3 :: 2.946 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) 1.G24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.57 L 0.17 R 0.11 C 0.1 F 0.01 D 0.01 C Shift Assignments>> C :: 172.746 CA :: 44.739 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.698 HA2 :: 4.165 HA3 :: 3.964 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.238 Ave N Shift Values>> N :: 109.91(4.29) 1.R25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.42 C 0.35 K 0.17 G 0.02 L 0.02 C Shift Assignments>> C :: 178.108 CA :: 58.734 CB :: 29.705 CG :: 26.908 CD :: 42.678 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 :: 8.249 HA :: 3.118 HB2 :: 1.478 HB3 :: 1.347 HG2 :: 1.324 HG3 :: 1.259 HD2 :: 3.044 HD3 :: 2.982 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 :: 123.007 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.S26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> C :: 177.394 CA :: 61.773 CB :: 61.872 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> HA :: 3.836 HB2 :: 3.829 HB3 :: 3.829 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) 1.R27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.42 C 0.38 K 0.1 G 0.07 C Shift Assignments>> C :: 179.126 CA :: 58.837 CB :: 29.724 CG :: 28.630 CD :: 43.283 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 :: 7.581 HA :: 3.924 HB2 :: 1.820 HB3 :: 1.820 HG2 :: 1.783 HG3 :: 1.704 HD2 :: 3.339 HD3 :: 3.339 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 :: 121.358 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.L28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.58 L 0.34 R 0.05 C Shift Assignments>> C :: 177.702 CA :: 57.978 CB :: 40.695 CG :: 27.257 CD1 :: 22.499 CD2 :: 26.381 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 :: 7.259 HA :: 3.366 HB2 :: 1.271 HB3 :: 1.829 HG :: 1.571 HD11 :: 0.903 HD12 :: 0.903 HD13 :: 0.903 HD21 :: 0.920 HD22 :: 0.920 HD23 :: 0.920 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.N29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.21 F 0.13 N 0.13 M 0.05 I 0.04 D 0.04 K 0.02 L 0.01 C Shift Assignments>> C :: 178.386 CA :: 56.000 CB :: 37.394 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>> H :: 8.579 HA :: 4.264 HB2 :: 2.781 HB3 :: 2.741 HD21 :: 7.550 HD22 :: 6.717 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>> N :: 118.482 ND2 :: 110.559 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.R30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.46 C 0.37 K 0.08 G 0.06 L 0.01 C Shift Assignments>> C :: 178.773 CA :: 58.915 CB :: 29.883 CG :: 27.199 CD :: 43.141 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 :: 7.752 HA :: 4.000 HB2 :: 1.773 HB3 :: 1.773 HG2 :: 1.662 HG3 :: 1.578 HD2 :: 3.137 HD3 :: 3.137 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 :: 119.681 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.H31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.85 H 0.14 C Shift Assignments>> C :: 176.358 CA :: 58.939 CB :: 27.639 CD2 :: 126.950 CE1 :: 139.467 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 :: 7.577 HA :: 4.111 HB2 :: 2.474 HB3 :: 2.942 HD2 :: 6.718 HE1 :: 7.980 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 :: 119.307 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.S32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.520 CA :: 62.184 CB :: 63.027 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.442 HA :: 3.814 HB2 :: 4.006 HB3 :: 3.964 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 :: 113.043 Ave N Shift Values>> N :: 116.3(3.95) 1.M33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.48 C 0.47 A 0.02 C Shift Assignments>> C :: 178.211 CA :: 57.473 CB :: 32.277 CG :: 31.915 CE :: 16.833 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 7.002 HA :: 4.176 HB2 :: 2.055 HB3 :: 1.970 HG2 :: 2.675 HG3 :: 2.528 HE1 :: 2.009 HE2 :: 2.009 HE3 :: 2.009 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 118.839 Ave N Shift Values>> N :: 120.1(3.88) 1.V34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.77 C 0.21 C Shift Assignments>> C :: 177.249 CA :: 63.927 CB :: 30.987 CG1 :: 19.769 CG2 :: 19.442 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 :: 7.961 HA :: 3.845 HB :: 1.838 HG11 :: 0.569 HG12 :: 0.569 HG13 :: 0.569 HG21 :: 0.409 HG22 :: 0.409 HG23 :: 0.409 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 :: 116.464 Ave N Shift Values>> N :: 121.02(4.96) 1.H35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.85 H 0.14 C Shift Assignments>> C :: 175.442 CA :: 55.032 CB :: 28.597 CD2 :: 127.796 CE1 :: 140.135 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 :: 7.050 HA :: 4.866 HB2 :: 3.286 HB3 :: 3.168 HD2 :: 6.679 HE1 :: 8.038 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 :: 116.579 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.T36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.94 C 0.05 C Shift Assignments>> C :: 174.335 CA :: 62.572 CB :: 69.623 CG2 :: 21.600 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 :: 7.617 HA :: 4.228 HB :: 4.203 HG21 :: 1.164 HG22 :: 1.164 HG23 :: 1.164 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 :: 113.320 Ave N Shift Values>> N :: 115.7(5.05) 1.A37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.75 M 0.2 C 0.02 C Shift Assignments>> C :: 177.556 CA :: 52.577 CB :: 19.131 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.086 HA :: 4.279 HB1 :: 1.341 HB2 :: 1.341 HB3 :: 1.341 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.356 Ave N Shift Values>> N :: 123.23(3.7) 1.E38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.39 C 0.36 M 0.11 K 0.07 I 0.04 C Shift Assignments>> C :: 176.160 CA :: 56.451 CB :: 30.357 CG :: 36.314 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 :: 8.105 HA :: 4.163 HB2 :: 1.949 HB3 :: 1.896 HG2 :: 2.246 HG3 :: 2.186 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 :: 119.877 Ave N Shift Values>> N :: 120.68(3.68) 1.K39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.44 C 0.31 R 0.18 M 0.04 G 0.01 C Shift Assignments>> C :: 174.387 CA :: 54.110 CB :: 32.486 CG :: 24.441 CD :: 29.134 CE :: 42.152 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 :: 8.259 HA :: 4.547 HB2 :: 1.758 HB3 :: 1.672 HG2 :: 1.401 HG3 :: 1.401 HD2 :: 1.640 HD3 :: 1.640 HE2 :: 2.944 HE3 :: 2.944 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 :: 123.534 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.P40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.8 C 0.18 C Shift Assignments>> CA :: 63.170 CB :: 32.153 CG :: 27.480 CD :: 50.643 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 :: 4.405 HB2 :: 2.247 HB3 :: 1.881 HG2 :: 1.958 HG3 :: 1.958 HD2 :: 3.764 HD3 :: 3.584 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.S41 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent HN Overlap>> 1.S44 1.S44 H Shift Assignments>> H :: 8.499 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 :: 116.460 Ave N Shift Values>> N :: 116.3(3.95) 1.G42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.52 L 0.19 R 0.13 C 0.1 F 0.01 D 0.01 C Shift Assignments>> CA :: 44.629 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> HA2 :: 4.100 HA3 :: 4.051 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) 1.P43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.81 C 0.18 C Shift Assignments>> CA :: 63.255 CB :: 32.137 CG :: 27.192 CD :: 49.761 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 :: 4.417 HB2 :: 2.251 HB3 :: 1.880 HG2 :: 1.957 HG3 :: 1.957 HD2 :: 3.567 HD3 :: 3.567 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.S44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.25 T 0.23 V 0.21 P 0.09 C 0.05 F 0.05 S 0.05 E 0.01 R 0.01 HN Overlap>> 1.S41 1.S41 C Shift Assignments>> CB :: 61.760 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.453 HB2 :: 3.813 HB3 :: 3.813 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 :: 116.517 Ave N Shift Values>> N :: 116.3(3.95) 1.S45 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G46 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 45 #Clerical: 0 #Suspicious: 1 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 37 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 9 Shift Relative Order (SRO) Results: #Consistent: 46 #Suspicious: 0 C Shift Results: #Consistent: 152 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 H Shift Results: #Consistent: 233 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 32 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K20 CG = 29.334(S), Expected = 24.91, Std = 1.3100, ChiSquare = 7.3255e-04