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 0.82 L 0.1 C 0.03 R 0.01 F 0.01 C Shift Assignments>> C :: 173.692 CA :: 45.233 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 3.923 HA3 :: 3.923 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.K8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.49 C 0.38 R 0.11 C Shift Assignments>> C :: 175.339 CA :: 56.025 CB :: 33.183 CG :: 24.774 CD :: 29.040 CE :: 42.146 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 :: 8.053 HA :: 4.210 HB2 :: 1.594 HB3 :: 1.594 HG2 :: 1.261 HG3 :: 1.192 HD2 :: 1.621 HD3 :: 1.621 HE2 :: 2.928 HE3 :: 2.928 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 :: 121.089 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.I9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.59 C 0.39 C Shift Assignments>> C :: 174.866 CA :: 59.771 CB :: 40.520 CG1 :: 26.549 CG2 :: 18.200 CD1 :: 13.155 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 :: 7.558 HA :: 4.290 HB :: 1.652 HG12 :: 1.197 HG13 :: 0.961 HG21 :: 0.699 HG22 :: 0.699 HG23 :: 0.699 HD11 :: 0.690 HD12 :: 0.690 HD13 :: 0.690 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) N Shift Assignments>> N :: 118.352 Ave N Shift Values>> N :: 121.46(4.28) 1.F10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.72 C 0.27 C Shift Assignments>> C :: 174.705 CA :: 57.230 CB :: 40.594 CD1 :: 131.803 CD2 :: 131.803 CE1 :: 131.457 CE2 :: 131.457 CZ :: 129.859 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 :: 8.477 HA :: 4.723 HB2 :: 3.083 HB3 :: 2.808 HD1 :: 7.058 HD2 :: 7.058 HE1 :: 7.324 HE2 :: 7.324 HZ :: 7.330 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) N Shift Assignments>> N :: 123.498 Ave N Shift Values>> N :: 120.45(4.18) 1.T11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.89 C 0.1 C Shift Assignments>> C :: 173.748 CA :: 61.470 CB :: 70.625 CG2 :: 21.350 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 :: 8.561 HA :: 5.011 HB :: 3.857 HG21 :: 1.018 HG22 :: 1.018 HG23 :: 1.018 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) N Shift Assignments>> N :: 119.204 Ave N Shift Values>> N :: 115.42(4.75) 1.C12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.26 E 0.15 R 0.12 H 0.11 I 0.09 Q 0.08 K 0.07 V 0.06 C Shift Assignments>> C :: 177.096 CA :: 59.816 CB :: 30.091 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.191 HA :: 4.597 HB2 :: 3.381 HB3 :: 2.906 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 :: 128.213 Ave N Shift Values>> N :: 120.17(4.64) 1.E13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.36 C 0.33 K 0.12 Q 0.1 I 0.06 C Shift Assignments>> C :: 176.375 CA :: 58.111 CB :: 29.619 CG :: 35.809 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 :: 9.585 HA :: 4.151 HB2 :: 1.834 HB3 :: 1.834 HG2 :: 1.912 HG3 :: 1.628 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 :: 131.100 Ave N Shift Values>> N :: 120.67(3.48) 1.Y14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.57 C 0.42 C Shift Assignments>> C :: 177.113 CA :: 60.088 CB :: 37.165 CD1 :: 133.091 CD2 :: 133.091 CE1 :: 118.155 CE2 :: 118.155 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 :: 9.075 HA :: 4.306 HB2 :: 2.350 HB3 :: 1.606 HD1 :: 6.986 HD2 :: 6.986 HE1 :: 6.803 HE2 :: 6.803 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 :: 120.658 Ave N Shift Values>> N :: 120.52(4.2) 1.C15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.26 K 0.17 R 0.15 H 0.12 E 0.11 V 0.1 Q 0.05 HN Overlap>> 1.L29 1.Q26 1.L29 1.Q26 C Shift Assignments>> C :: 175.356 CA :: 58.718 CB :: 31.920 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.330 HA :: 5.162 HB2 :: 3.476 HB3 :: 2.913 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 :: 117.134 Ave N Shift Values>> N :: 120.17(4.64) 1.N16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.24 C 0.21 Y 0.2 F 0.15 E 0.11 I 0.03 L 0.02 C Shift Assignments>> C :: 174.092 CA :: 55.442 CB :: 37.802 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.298 HA :: 4.514 HB2 :: 3.003 HB3 :: 3.003 HD21 :: 7.430 HD22 :: 6.785 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) N Shift Assignments>> N :: 118.064 ND2 :: 112.296 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.K17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 K 0.29 R 0.27 C Shift Assignments>> C :: 174.479 CA :: 58.315 CB :: 34.104 CG :: 26.479 CD :: 29.415 CE :: 42.186 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 :: 7.867 HA :: 4.081 HB2 :: 1.525 HB3 :: 1.259 HG2 :: 1.497 HG3 :: 1.052 HD2 :: 1.517 HD3 :: 1.412 HE2 :: 2.990 HE3 :: 2.902 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 :: 121.797 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.55 C 0.44 C Shift Assignments>> C :: 175.338 CA :: 60.894 CB :: 34.039 CG1 :: 21.919 CG2 :: 20.601 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 :: 7.627 HA :: 4.721 HB :: 1.725 HG11 :: 0.794 HG12 :: 0.794 HG13 :: 0.794 HG21 :: 0.822 HG22 :: 0.822 HG23 :: 0.822 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) N Shift Assignments>> N :: 118.680 Ave N Shift Values>> N :: 121.14(4.54) 1.F19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.69 C 0.17 G 0.12 C Shift Assignments>> C :: 175.084 CA :: 56.978 CB :: 43.316 CD1 :: 132.382 CD2 :: 132.382 CE1 :: 130.601 CE2 :: 130.601 CZ :: 128.631 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 :: 9.049 HA :: 4.683 HB2 :: 3.342 HB3 :: 2.688 HD1 :: 7.210 HD2 :: 7.210 HE1 :: 6.849 HE2 :: 6.849 HZ :: 6.110 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) N Shift Assignments>> N :: 122.219 Ave N Shift Values>> N :: 120.45(4.18) 1.K20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.46 C 0.43 R 0.1 C Shift Assignments>> C :: 175.850 CA :: 57.177 CB :: 33.293 CG :: 25.111 CD :: 28.976 CE :: 41.998 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 :: 8.886 HA :: 4.342 HB2 :: 1.481 HB3 :: 1.393 HG2 :: 1.267 HG3 :: 1.051 HD2 :: 1.567 HD3 :: 1.567 HE2 :: 2.907 HE3 :: 2.907 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 :: 120.499 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.F21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.47 F 0.38 C 0.12 G 0.01 C Shift Assignments>> CA :: 55.297 CB :: 42.359 CD1 :: 132.596 CD2 :: 132.596 CE1 :: 131.359 CE2 :: 131.359 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 :: 7.189 HA :: 4.957 HB2 :: 2.954 HB3 :: 2.413 HD1 :: 7.420 HD2 :: 7.420 HE1 :: 7.471 HE2 :: 7.471 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) N Shift Assignments>> N :: 112.391 Ave N Shift Values>> N :: 120.45(4.18) 1.K22 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 K 0.43 R 0.1 C Shift Assignments>> C :: 178.860 CA :: 59.493 CB :: 31.822 CG :: 24.802 CD :: 29.142 CE :: 42.117 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 :: 8.719 HA :: 2.862 HB2 :: 1.558 HB3 :: 1.188 HG2 :: 1.170 HG3 :: 1.057 HD2 :: 1.622 HD3 :: 1.572 HE2 :: 2.928 HE3 :: 2.928 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 :: 126.513 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) SRO Rule Breaks>> (HA > HE2 : 0.9935) (HA > HE3 : 0.9935) 1.H23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 H 0.47 C Shift Assignments>> C :: 178.170 CA :: 59.052 CB :: 29.162 CD2 :: 119.450 CE1 :: 138.866 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 :: 8.194 HA :: 4.383 HB2 :: 3.134 HB3 :: 3.046 HD2 :: 6.974 HE1 :: 7.376 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) N Shift Assignments>> N :: 114.737 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.S24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.621 CA :: 60.549 CB :: 62.424 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 6.481 HA :: 4.267 HB2 :: 4.070 HB3 :: 3.988 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) N Shift Assignments>> N :: 118.148 Ave N Shift Values>> N :: 116.28(3.52) 1.L25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.63 L 0.34 C Shift Assignments>> C :: 177.401 CA :: 57.754 CB :: 40.199 CG :: 27.739 CD1 :: 26.670 CD2 :: 22.662 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 :: 6.966 HA :: 3.061 HB2 :: 1.888 HB3 :: 1.161 HG :: 1.529 HD11 :: 1.070 HD12 :: 1.070 HD13 :: 1.070 HD21 :: 0.999 HD22 :: 0.999 HD23 :: 0.999 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) N Shift Assignments>> N :: 124.238 Ave N Shift Values>> N :: 121.86(3.9) 1.Q26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 Q 0.22 K 0.21 E 0.07 R 0.05 I 0.05 HN Overlap>> 1.L29 1.L29 1.C15 1.C15 C Shift Assignments>> C :: 178.477 CA :: 59.424 CB :: 28.290 CG :: 34.122 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 :: 8.273 HA :: 3.832 HB2 :: 2.103 HB3 :: 2.037 HG2 :: 2.422 HG3 :: 2.330 HE21 :: 7.454 HE22 :: 6.914 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 :: 117.058 NE2 :: 111.869 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.A27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.89 I 0.04 C 0.04 C Shift Assignments>> C :: 180.127 CA :: 54.735 CB :: 18.158 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.537 HA :: 4.091 HB1 :: 1.456 HB2 :: 1.456 HB3 :: 1.456 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.540 Ave N Shift Values>> N :: 123.23(3.54) 1.H28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.84 H 0.15 C Shift Assignments>> C :: 176.104 CA :: 59.151 CB :: 28.612 CD2 :: 127.514 CE1 :: 139.506 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 :: 7.476 HA :: 4.213 HB2 :: 3.161 HB3 :: 2.906 HD2 :: 7.100 HE1 :: 8.078 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) N Shift Assignments>> N :: 118.838 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.L29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.43 C 0.41 R 0.13 G 0.01 HN Overlap>> 1.Q26 1.C15 1.Q26 1.C15 C Shift Assignments>> C :: 178.611 CA :: 58.179 CB :: 42.468 CG :: 27.352 CD1 :: 25.032 CD2 :: 25.834 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 :: 8.361 HA :: 3.853 HB2 :: 1.952 HB3 :: 1.591 HG :: 2.053 HD11 :: 1.462 HD12 :: 1.462 HD13 :: 1.462 HD21 :: 1.079 HD22 :: 1.079 HD23 :: 1.079 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) N Shift Assignments>> N :: 117.118 Ave N Shift Values>> N :: 121.86(3.9) 1.R30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 C 0.43 G 0.06 K 0.04 C Shift Assignments>> C :: 178.457 CA :: 58.503 CB :: 30.050 CG :: 27.624 CD :: 43.380 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 :: 7.020 HA :: 4.093 HB2 :: 1.880 HB3 :: 1.794 HG2 :: 1.805 HG3 :: 1.659 HD2 :: 3.226 HD3 :: 3.226 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 :: 116.295 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.I31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.76 C 0.23 C Shift Assignments>> C :: 177.226 CA :: 62.987 CB :: 37.487 CG1 :: 26.426 CG2 :: 16.508 CD1 :: 14.428 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 :: 7.790 HA :: 3.965 HB :: 1.665 HG12 :: 0.907 HG13 :: 0.561 HG21 :: 0.575 HG22 :: 0.575 HG23 :: 0.575 HD11 :: 0.638 HD12 :: 0.638 HD13 :: 0.638 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) N Shift Assignments>> N :: 115.342 Ave N Shift Values>> N :: 121.46(4.28) 1.H32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.84 H 0.15 C Shift Assignments>> C :: 175.452 CA :: 55.283 CB :: 28.489 CD2 :: 128.535 CE1 :: 140.081 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 :: 7.281 HA :: 4.619 HB2 :: 2.566 HB3 :: 2.282 HD2 :: 6.677 HE1 :: 8.040 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) N Shift Assignments>> N :: 117.664 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.T33 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 :: 174.371 CA :: 62.302 CB :: 69.753 CG2 :: 21.179 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 :: 7.633 HA :: 4.237 HB :: 4.247 HG21 :: 1.177 HG22 :: 1.177 HG23 :: 1.177 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) N Shift Assignments>> N :: 111.487 Ave N Shift Values>> N :: 115.42(4.75) 1.N34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.58 C 0.12 Y 0.1 F 0.1 L 0.05 E 0.01 C Shift Assignments>> C :: 174.925 CA :: 53.574 CB :: 38.719 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.301 HA :: 4.685 HB2 :: 2.874 HB3 :: 2.736 HD21 :: 7.568 HD22 :: 6.828 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) N Shift Assignments>> N :: 119.864 ND2 :: 112.737 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.E35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.45 C 0.39 K 0.05 Q 0.05 I 0.03 C Shift Assignments>> C :: 175.469 CA :: 56.812 CB :: 30.413 CG :: 36.332 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 :: 8.089 HA :: 4.243 HB2 :: 2.047 HB3 :: 1.890 HG2 :: 2.230 HG3 :: 2.230 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 :: 120.865 Ave N Shift Values>> N :: 120.67(3.48) 1.K36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.45 C 0.44 R 0.08 G 0.01 C Shift Assignments>> C :: 181.349 CA :: 57.698 CB :: 33.692 CG :: 24.632 CD :: 29.142 CE :: 42.332 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 :: 7.926 HA :: 4.135 HB2 :: 1.812 HB3 :: 1.708 HG2 :: 1.382 HG3 :: 1.382 HD2 :: 1.664 HD3 :: 1.664 HE2 :: 2.987 HE3 :: 2.987 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 :: 127.102 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 35 #Clerical: 0 #Suspicious: 1 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 30 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 6 Shift Relative Order (SRO) Results: #Consistent: 35 #Suspicious: 1 C Shift Results: #Consistent: 148 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 226 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 32 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K22 SRO Rule Break>> HA > HE2 : 0.99351606248158 1.K22 SRO Rule Break>> HA > HE3 : 0.993548387096774