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: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> C :: 175.303 CA :: 58.908 CB :: 63.718 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> HA :: 4.442 HB2 :: 3.931 HB3 :: 3.887 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.G7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.08 L 0.07 R 0.02 C Shift Assignments>> C :: 174.249 CA :: 45.592 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.444 HA2 :: 3.970 HA3 :: 3.970 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.716 Ave N Shift Values>> N :: 109.91(4.29) 1.D8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.25 L 0.19 K 0.13 C 0.11 F 0.09 Y 0.08 N 0.08 R 0.03 C Shift Assignments>> C :: 176.790 CA :: 54.731 CB :: 41.092 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 :: 8.211 HA :: 4.581 HB2 :: 2.728 HB3 :: 2.667 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 :: 120.671 Ave N Shift Values>> N :: 120.73(4.2) 1.R9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 C 0.37 K 0.1 G 0.06 L 0.01 HN Overlap>> 1.E60 1.E60 C Shift Assignments>> C :: 176.720 CA :: 56.721 CB :: 30.302 CG :: 27.094 CD :: 43.297 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 :: 8.286 HA :: 4.232 HB2 :: 1.765 HB3 :: 1.852 HG2 :: 1.595 HG3 :: 1.644 HD2 :: 3.190 HD3 :: 3.190 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 :: 121.099 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.Q10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.25 C 0.25 K 0.24 E 0.11 R 0.06 M 0.05 C Shift Assignments>> C :: 176.217 CA :: 56.617 CB :: 29.024 CG :: 33.742 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 :: 8.330 HA :: 4.183 HB2 :: 1.934 HB3 :: 1.934 HG2 :: 2.176 HG3 :: 2.176 HE21 :: 7.520 HE22 :: 6.848 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 :: 120.229 NE2 :: 112.551 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.F11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.57 C 0.42 C Shift Assignments>> C :: 175.921 CA :: 58.093 CB :: 39.236 CD1 :: 131.845 CD2 :: 131.845 CE1 :: 131.368 CE2 :: 131.368 CZ :: 129.378 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 :: 8.155 HA :: 4.612 HB2 :: 3.066 HB3 :: 3.197 HD1 :: 7.272 HD2 :: 7.272 HE1 :: 7.368 HE2 :: 7.368 HZ :: 6.668 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 :: 119.807 Ave N Shift Values>> N :: 120.69(4.18) 1.M12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.47 C 0.41 A 0.11 C Shift Assignments>> C :: 176.087 CA :: 55.884 CB :: 32.746 CG :: 32.205 CE :: 16.951 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 :: 8.123 HA :: 4.396 HB2 :: 2.070 HB3 :: 2.014 HG2 :: 2.574 HG3 :: 2.508 HE1 :: 2.040 HE2 :: 2.040 HE3 :: 2.040 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 :: 120.252 Ave N Shift Values>> N :: 120.1(3.88) 1.N13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.48 C 0.18 D 0.13 Y 0.07 F 0.05 E 0.02 L 0.02 M 0.01 HN Overlap>> 1.C49 1.C49 C Shift Assignments>> C :: 174.990 CA :: 53.020 CB :: 38.260 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 :: 8.377 HA :: 4.696 HB2 :: 2.734 HB3 :: 2.878 HD21 :: 7.719 HD22 :: 6.924 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 :: 119.973 ND2 :: 112.250 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.V14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.73 C 0.26 C Shift Assignments>> C :: 176.302 CA :: 62.297 CB :: 32.851 CG1 :: 21.159 CG2 :: 20.565 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 :: 7.838 HA :: 4.192 HB :: 2.119 HG11 :: 0.924 HG12 :: 0.924 HG13 :: 0.924 HG21 :: 0.953 HG22 :: 0.953 HG23 :: 0.953 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 :: 118.562 Ave N Shift Values>> N :: 121.02(4.96) 1.W15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.5 C 0.48 H 0.01 C Shift Assignments>> C :: 176.842 CA :: 57.042 CB :: 28.771 CD1 :: 125.471 CE3 :: 119.565 CZ2 :: 112.424 CZ3 :: 121.074 CH2 :: 124.074 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 :: 8.664 HA :: 4.441 HB2 :: 2.975 HB3 :: 2.836 HD1 :: 7.217 HE1 :: 10.152 HE3 :: 6.722 HZ2 :: 6.937 HZ3 :: 6.672 HH2 :: 7.199 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 :: 127.171 NE1 :: 128.945 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.T16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.84 C 0.15 C Shift Assignments>> C :: 175.484 CA :: 60.665 CB :: 71.499 CG2 :: 21.824 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 :: 9.521 HA :: 4.530 HB :: 4.786 HG21 :: 1.298 HG22 :: 1.298 HG23 :: 1.298 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 :: 117.519 Ave N Shift Values>> N :: 115.7(5.05) 1.D17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.27 Y 0.27 C 0.19 I 0.12 L 0.04 D 0.04 K 0.01 E 0.01 C Shift Assignments>> C :: 178.944 CA :: 58.357 CB :: 39.624 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 :: 9.092 HA :: 4.403 HB2 :: 2.794 HB3 :: 2.698 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 :: 121.700 Ave N Shift Values>> N :: 120.73(4.2) 1.H18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.38 C 0.31 H 0.3 C Shift Assignments>> C :: 177.630 CA :: 59.099 CB :: 30.300 CD2 :: 119.656 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 :: 8.601 HA :: 4.547 HB2 :: 3.111 HB3 :: 3.257 HD2 :: 7.140 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 :: 118.789 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.E19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 E 0.25 I 0.19 M 0.04 C Shift Assignments>> C :: 178.911 CA :: 59.536 CB :: 31.592 CG :: 37.751 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 :: 7.708 HA :: 3.811 HB2 :: 2.087 HB3 :: 2.479 HG2 :: 2.392 HG3 :: 2.026 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 :: 118.486 Ave N Shift Values>> N :: 120.68(3.68) 1.K20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 R 0.32 K 0.22 G 0.02 C Shift Assignments>> C :: 179.929 CA :: 60.843 CB :: 32.851 CG :: 26.410 CD :: 30.342 CE :: 42.217 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 :: 8.595 HA :: 3.894 HB2 :: 2.133 HB3 :: 1.898 HG2 :: 1.395 HG3 :: 1.945 HD2 :: 1.794 HD3 :: 1.725 HE2 :: 2.916 HE3 :: 3.062 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 :: 117.986 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.E21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.33 C 0.32 I 0.16 K 0.09 Q 0.04 M 0.02 HN Overlap>> 1.I22 1.I22 C Shift Assignments>> C :: 178.671 CA :: 59.419 CB :: 29.514 CG :: 35.967 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 :: 8.037 HA :: 4.150 HB2 :: 2.247 HB3 :: 2.247 HG2 :: 2.456 HG3 :: 2.393 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 :: 121.293 Ave N Shift Values>> N :: 120.68(3.68) 1.I22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.91 C 0.08 HN Overlap>> 1.E21 1.E21 C Shift Assignments>> C :: 177.990 CA :: 64.883 CB :: 38.057 CG1 :: 28.562 CG2 :: 17.602 CD1 :: 12.953 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 :: 8.011 HA :: 3.877 HB :: 1.947 HG12 :: 1.562 HG13 :: 1.006 HG21 :: 0.840 HG22 :: 0.840 HG23 :: 0.840 HD11 :: 0.728 HD12 :: 0.728 HD13 :: 0.728 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 :: 121.364 Ave N Shift Values>> N :: 121.6(4.72) 1.F23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.71 C 0.28 C Shift Assignments>> C :: 176.284 CA :: 62.851 CB :: 39.835 CD1 :: 132.961 CD2 :: 132.961 CE1 :: 130.596 CE2 :: 130.596 CZ :: 128.883 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 :: 8.745 HA :: 3.804 HB2 :: 3.254 HB3 :: 3.352 HD1 :: 7.302 HD2 :: 7.302 HE1 :: 7.357 HE2 :: 7.357 HZ :: 7.350 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 :: 118.584 Ave N Shift Values>> N :: 120.69(4.18) 1.K24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.42 C 0.4 R 0.12 M 0.02 C Shift Assignments>> C :: 178.512 CA :: 59.765 CB :: 32.592 CG :: 24.425 CD :: 29.580 CE :: 41.989 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 :: 8.135 HA :: 4.063 HB2 :: 2.083 HB3 :: 2.083 HG2 :: 1.537 HG3 :: 1.711 HD2 :: 1.790 HD3 :: 1.770 HE2 :: 3.018 HE3 :: 3.018 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 :: 117.670 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.D25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.22 L 0.17 F 0.14 C 0.12 Y 0.11 R 0.1 D 0.08 I 0.02 C Shift Assignments>> C :: 179.303 CA :: 57.156 CB :: 41.762 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 :: 8.100 HA :: 4.400 HB2 :: 2.802 HB3 :: 2.663 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 :: 117.790 Ave N Shift Values>> N :: 120.73(4.2) 1.K26 Overall: Anomalous Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Anomalous N Shifts: Consistent PRTL>> C 0.37 K 0.36 R 0.24 M 0.01 C Shift Assignments>> C :: 177.795 CA :: 56.257 CB :: 31.691 CG :: 24.159 CD :: 27.396 CE :: 41.380 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 :: 8.767 HA :: 3.985 HB2 :: 1.493 HB3 :: 1.950 HG2 :: 1.651 HG3 :: 0.935 HD2 :: 1.298 HD3 :: 0.828 HE2 :: 2.219(S) HE3 :: 1.421(A) 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 :: 115.773 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) SRO Rule Breaks>> (HE3 > HB2 : 0.9970) (HE3 > HB3 : 0.9974) (HE3 > HG2 : 0.9993) 1.F27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.62 C 0.37 C Shift Assignments>> C :: 176.442 CA :: 61.332 CB :: 38.576 CD1 :: 132.651 CD2 :: 132.651 CE1 :: 130.267 CE2 :: 130.267 CZ :: 130.277 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 :: 9.039 HA :: 3.551 HB2 :: 3.021 HB3 :: 2.478 HD1 :: 6.856 HD2 :: 6.856 HE1 :: 7.000 HE2 :: 7.000 HZ :: 7.155 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 :: 122.207 Ave N Shift Values>> N :: 120.69(4.18) 1.I28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.88 C 0.11 C Shift Assignments>> C :: 178.376 CA :: 64.286 CB :: 37.927 CG1 :: 29.742 CG2 :: 17.186 CD1 :: 13.591 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 :: 7.413 HA :: 3.664 HB :: 1.973 HG12 :: 1.267 HG13 :: 1.904 HG21 :: 0.884 HG22 :: 0.884 HG23 :: 0.884 HD11 :: 0.967 HD12 :: 0.967 HD13 :: 0.967 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 :: 114.964 Ave N Shift Values>> N :: 121.6(4.72) 1.Q29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 Q 0.24 K 0.21 E 0.14 M 0.08 R 0.03 I 0.01 C Shift Assignments>> C :: 175.921 CA :: 57.810 CB :: 29.669 CG :: 33.848 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 :: 6.856 HA :: 3.780 HB2 :: 1.572 HB3 :: 1.442 HG2 :: 2.246 HG3 :: 1.988 HE21 :: 7.264 HE22 :: 6.850 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 :: 116.072 NE2 :: 112.656 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.H30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.21 H 0.18 R 0.1 Q 0.1 W 0.09 K 0.08 M 0.07 P 0.07 E 0.04 L 0.01 C Shift Assignments>> C :: 170.999 CA :: 52.136 CB :: 29.714 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 :: 7.865 HA :: 4.838 HB2 :: 3.009 HB3 :: 2.802 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 :: 117.003 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.P31 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Indeterminable PRTL>> P 0.86 C 0.12 C Shift Assignments>> CA :: 64.528 CB :: 30.887 CG :: 27.633 CD :: 49.230 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 :: 2.837(S) HB2 :: 1.707 HB3 :: 1.457 HG2 :: 1.772 HG3 :: 1.848 HD2 :: 3.151 HD3 :: 3.248 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.K32 Overall: Anomalous Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Anomalous N Shifts: Consistent PRTL>> R 0.38 C 0.37 K 0.22 G 0.01 C Shift Assignments>> C :: 173.100 CA :: 57.618 CB :: 29.716 CG :: 26.349 CD :: 29.467 CE :: 42.124 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 :: 5.298(A) HA :: 2.447(S) HB2 :: 1.926 HB3 :: 1.779 HG2 :: 1.093 HG3 :: 1.263 HD2 :: 1.824 HD3 :: 1.749 HE2 :: 3.132 HE3 :: 3.085 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 :: 113.271 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) SRO Rule Breaks>> (HA > HE2 : 0.9935) (HA > HE3 : 0.9935) 1.N33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 N 0.34 P 0.09 M 0.06 Y 0.01 E 0.01 K 0.01 C Shift Assignments>> C :: 175.491 CA :: 50.230 CB :: 36.018 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 :: 7.587 HA :: 4.847 HB2 :: 3.026 HB3 :: 2.246 HD21 :: 7.872 HD22 :: 6.939 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 :: 118.421 ND2 :: 112.927 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.F34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.73 C 0.26 C Shift Assignments>> C :: 176.957 CA :: 62.636 CB :: 38.828 CD1 :: 131.722 CD2 :: 131.722 CE1 :: 131.595 CE2 :: 131.595 CZ :: 129.831 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 :: 7.583 HA :: 4.147 HB2 :: 3.147 HB3 :: 2.992 HD1 :: 7.297 HD2 :: 7.297 HE1 :: 7.372 HE2 :: 7.372 HZ :: 7.378 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 :: 119.542 Ave N Shift Values>> N :: 120.69(4.18) 1.G35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.73 C 0.19 L 0.03 A 0.01 C Shift Assignments>> C :: 175.970 CA :: 47.127 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.992 HA2 :: 3.970 HA3 :: 3.860 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 106.561 Ave N Shift Values>> N :: 109.91(4.29) 1.L36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 C 0.34 R 0.05 G 0.02 C Shift Assignments>> C :: 180.568 CA :: 57.303 CB :: 42.562 CG :: 27.253 CD1 :: 23.951 CD2 :: 24.092 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 :: 7.117 HA :: 4.111 HB2 :: 1.337 HB3 :: 1.200 HG :: 1.311 HD11 :: 0.552 HD12 :: 0.552 HD13 :: 0.552 HD21 :: 0.383 HD22 :: 0.383 HD23 :: 0.383 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 :: 122.896 Ave N Shift Values>> N :: 121.98(4.07) 1.I37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.97 C 0.02 C Shift Assignments>> C :: 177.338 CA :: 67.253 CB :: 39.426 CG1 :: 28.967 CG2 :: 17.747 CD1 :: 14.761 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 :: 8.401 HA :: 3.413 HB :: 1.762 HG12 :: 0.548 HG13 :: 1.802 HG21 :: 0.965 HG22 :: 0.965 HG23 :: 0.965 HD11 :: 0.440 HD12 :: 0.440 HD13 :: 0.440 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 :: 121.136 Ave N Shift Values>> N :: 121.6(4.72) 1.A38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.5 A 0.38 C 0.04 I 0.02 V 0.01 L 0.01 C Shift Assignments>> C :: 180.561 CA :: 55.224 CB :: 19.097 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.592 HA :: 4.069 HB1 :: 1.605 HB2 :: 1.605 HB3 :: 1.605 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 117.153 Ave N Shift Values>> N :: 123.23(3.7) 1.S39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.391 CA :: 61.176 CB :: 62.739 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.554 HA :: 4.181 HB2 :: 3.885 HB3 :: 3.794 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 :: 114.808 Ave N Shift Values>> N :: 116.3(3.95) 1.Y40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.56 C 0.43 C Shift Assignments>> C :: 174.724 CA :: 59.562 CB :: 38.842 CD1 :: 133.861 CD2 :: 133.861 CE1 :: 118.097 CE2 :: 118.097 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 :: 7.644 HA :: 4.480 HB2 :: 3.377 HB3 :: 2.801 HD1 :: 7.376 HD2 :: 7.376 HE1 :: 6.690 HE2 :: 6.690 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 :: 119.785 Ave N Shift Values>> N :: 120.79(4.69) 1.L41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.33 C 0.3 G 0.24 L 0.11 K 0.01 C Shift Assignments>> C :: 175.728 CA :: 53.185 CB :: 43.736 CG :: 26.552 CD1 :: 25.842 CD2 :: 28.585 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 :: 7.574 HA :: 4.661 HB2 :: 1.951 HB3 :: 1.368 HG :: 1.621 HD11 :: 1.094 HD12 :: 1.094 HD13 :: 1.094 HD21 :: 1.206 HD22 :: 1.206 HD23 :: 1.206 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 :: 123.062 Ave N Shift Values>> N :: 121.98(4.07) 1.E42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.34 C 0.33 I 0.15 K 0.07 Q 0.04 M 0.04 C Shift Assignments>> C :: 178.168 CA :: 59.468 CB :: 29.857 CG :: 35.950 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 :: 8.648 HA :: 4.052 HB2 :: 1.992 HB3 :: 2.063 HG2 :: 2.308 HG3 :: 2.255 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 :: 124.717 Ave N Shift Values>> N :: 120.68(3.68) 1.R43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.46 C 0.33 K 0.11 G 0.07 L 0.01 C Shift Assignments>> C :: 175.916 CA :: 55.219 CB :: 30.465 CG :: 27.321 CD :: 43.291 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 :: 9.628 HA :: 4.478 HB2 :: 1.619 HB3 :: 2.048 HG2 :: 1.485 HG3 :: 1.598 HD2 :: 3.155 HD3 :: 3.155 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 :: 116.458 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.K44 Overall: Anomalous Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Anomalous N Shifts: Consistent PRTL>> C 0.63 K 0.17 A 0.15 M 0.03 C Shift Assignments>> C :: 174.500 CA :: 52.631 CB :: 34.927 CG :: 22.955 CD :: 28.541 CE :: 40.356 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 :: 7.082 HA :: 4.977 HB2 :: 1.739 HB3 :: 1.450 HG2 :: -0.217(S) HG3 :: 0.699 HD2 :: 0.556(S) HD3 :: 1.339 HE2 :: 0.464(A) HE3 :: 1.340(A) 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 :: 117.132 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) SRO Rule Breaks>> (HE2 > HB2 : 0.9970) (HE3 > HB2 : 0.9970) (HE2 > HB3 : 0.9957) (HE3 > HB3 : 0.9974) (HE2 > HG3 : 0.9987) (HE2 > HD2 : 0.9981) (HE2 > HD3 : 0.9989) 1.S45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.91 T 0.08 C Shift Assignments>> C :: 175.702 CA :: 56.101 CB :: 66.331 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 9.332 HA :: 4.780 HB2 :: 4.282 HB3 :: 3.966 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 :: 119.047 Ave N Shift Values>> N :: 116.3(3.95) 1.V46 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.93 C 0.06 C Shift Assignments>> C :: 175.959 CA :: 70.120(A) CB :: 29.085 CG1 :: 21.407 CG2 :: 24.580 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 :: 9.086 HA :: 3.796 HB :: 2.386 HG11 :: 0.936 HG12 :: 0.936 HG13 :: 0.936 HG21 :: 1.172 HG22 :: 1.172 HG23 :: 1.172 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 :: 119.482 Ave N Shift Values>> N :: 121.02(4.96) 1.P47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.77 C 0.18 G 0.03 C Shift Assignments>> C :: 179.108 CA :: 66.429 CB :: 30.869 CG :: 28.262 CD :: 49.093 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 :: 4.150 HB2 :: 2.259 HB3 :: 1.832 HG2 :: 1.932 HG3 :: 2.164 HD2 :: 3.768 HD3 :: 3.903 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.D48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.21 F 0.18 Y 0.14 C 0.13 L 0.12 R 0.07 D 0.05 I 0.04 C Shift Assignments>> C :: 180.087 CA :: 57.995 CB :: 41.489 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 :: 7.676 HA :: 4.544 HB2 :: 2.799 HB3 :: 3.373 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 :: 116.146 Ave N Shift Values>> N :: 120.73(4.2) 1.C49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.47 P 0.41 C 0.05 V 0.04 W 0.01 HN Overlap>> 1.N13 1.N13 C Shift Assignments>> C :: 175.552 CA :: 65.241 CB :: 28.057 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.379 HA :: 4.591 HB2 :: 3.100 HB3 :: 3.862 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 :: 120.051 Ave N Shift Values>> N :: 119.95(4.79) 1.V50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.96 C 0.03 C Shift Assignments>> C :: 177.658 CA :: 66.544 CB :: 31.750 CG1 :: 21.938 CG2 :: 21.592 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 :: 8.273 HA :: 2.760 HB :: 1.902 HG11 :: 0.458 HG12 :: 0.458 HG13 :: 0.458 HG21 :: 0.778 HG22 :: 0.778 HG23 :: 0.778 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 :: 121.381 Ave N Shift Values>> N :: 121.02(4.96) 1.L51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.58 C 0.36 R 0.04 C Shift Assignments>> C :: 178.503 CA :: 58.080 CB :: 41.676 CG :: 27.080 CD1 :: 24.217 CD2 :: 24.467 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 :: 8.065 HA :: 4.085 HB2 :: 1.747 HB3 :: 1.747 HG :: 1.662 HD11 :: 0.921 HD12 :: 0.921 HD13 :: 0.921 HD21 :: 0.823 HD22 :: 0.823 HD23 :: 0.823 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 :: 118.801 Ave N Shift Values>> N :: 121.98(4.07) 1.Y52 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>> C :: 177.810 CA :: 61.796 CB :: 39.097 CD1 :: 131.239 CD2 :: 131.239 CE1 :: 116.311 CE2 :: 116.311 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 :: 8.026 HA :: 3.676 HB2 :: 2.598 HB3 :: 2.251 HD1 :: 5.063 HD2 :: 5.063 HE1 :: 5.776 HE2 :: 5.776 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 :: 119.034 Ave N Shift Values>> N :: 120.79(4.69) 1.Y53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.65 C 0.33 C Shift Assignments>> C :: 176.852 CA :: 60.966 CB :: 38.750 CD1 :: 133.023 CD2 :: 133.023 CE1 :: 118.263 CE2 :: 118.263 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 :: 8.078 HA :: 3.681 HB2 :: 3.353 HB3 :: 3.187 HD1 :: 6.643 HD2 :: 6.643 HE1 :: 6.596 HE2 :: 6.596 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 :: 119.583 Ave N Shift Values>> N :: 120.79(4.69) 1.Y54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.67 C 0.32 C Shift Assignments>> C :: 178.106 CA :: 61.875 CB :: 38.000 CD1 :: 133.072 CD2 :: 133.072 CE1 :: 118.048 CE2 :: 118.048 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 :: 8.040 HA :: 3.791 HB2 :: 2.918 HB3 :: 3.049 HD1 :: 7.205 HD2 :: 7.205 HE1 :: 6.898 HE2 :: 6.898 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 :: 117.000 Ave N Shift Values>> N :: 120.79(4.69) 1.L55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 C 0.33 R 0.07 G 0.01 C Shift Assignments>> C :: 178.865 CA :: 56.843 CB :: 42.082 CG :: 26.733 CD1 :: 23.198 CD2 :: 25.303 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 :: 8.203 HA :: 4.040 HB2 :: 1.633 HB3 :: 1.391 HG :: 1.681 HD11 :: 0.793 HD12 :: 0.793 HD13 :: 0.793 HD21 :: 0.823 HD22 :: 0.823 HD23 :: 0.823 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 :: 118.564 Ave N Shift Values>> N :: 121.98(4.07) 1.T56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.95 C 0.04 C Shift Assignments>> C :: 175.415 CA :: 62.847 CB :: 69.643 CG2 :: 20.900 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 :: 7.337 HA :: 3.990 HB :: 3.824 HG21 :: 0.557 HG22 :: 0.557 HG23 :: 0.557 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 :: 109.585 Ave N Shift Values>> N :: 115.7(5.05) 1.K57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 K 0.33 R 0.26 M 0.04 C Shift Assignments>> C :: 176.700 CA :: 56.468 CB :: 31.586 CG :: 23.443 CD :: 28.581 CE :: 41.864 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 :: 7.447 HA :: 3.985 HB2 :: 1.417 HB3 :: 1.417 HG2 :: 1.110 HG3 :: 1.048 HD2 :: 1.343 HD3 :: 1.343 HE2 :: 2.838 HE3 :: 2.877 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 :: 122.606 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.K58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.38 C 0.36 R 0.2 M 0.03 C Shift Assignments>> C :: 176.440 CA :: 56.533 CB :: 32.655 CG :: 24.475 CD :: 28.927 CE :: 42.049 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 :: 7.971 HA :: 4.142 HB2 :: 1.656 HB3 :: 1.738 HG2 :: 1.353 HG3 :: 1.312 HD2 :: 1.591 HD3 :: 1.591 HE2 :: 2.919 HE3 :: 2.919 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 :: 121.515 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.N59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.4 D 0.19 C 0.16 Y 0.08 F 0.07 L 0.04 E 0.01 C Shift Assignments>> C :: 174.970 CA :: 53.431 CB :: 38.872 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 :: 8.241 HA :: 4.658 HB2 :: 2.814 HB3 :: 2.689 HD21 :: 7.577 HD22 :: 6.902 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 :: 118.893 ND2 :: 113.272 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.E60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.37 C 0.35 M 0.12 K 0.06 Q 0.04 I 0.04 HN Overlap>> 1.R9 1.R9 C Shift Assignments>> C :: 175.254 CA :: 56.490 CB :: 30.502 CG :: 36.278 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 :: 8.205 HA :: 4.307 HB2 :: 2.098 HB3 :: 1.902 HG2 :: 2.260 HG3 :: 2.219 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 :: 121.093 Ave N Shift Values>> N :: 120.68(3.68) 1.N61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.26 L 0.15 C 0.13 N 0.12 F 0.11 Y 0.1 K 0.07 R 0.01 C Shift Assignments>> C :: 179.495 CA :: 54.837 CB :: 40.480 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 :: 8.048 HA :: 4.463 HB2 :: 2.668 HB3 :: 2.776 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 :: 124.426 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) ########################################################################### Overall Results: #Consistent: 56 #Clerical: 0 #Suspicious: 1 #Anomalous: 4 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 56 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 5 Shift Relative Order (SRO) Results: #Consistent: 58 #Suspicious: 3 C Shift Results: #Consistent: 272 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 1 H Shift Results: #Consistent: 407 #Duplicate: 0 #Unknown: 0 #Suspicious: 5 #Anomalous: 4 N Shift Results: #Consistent: 59 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K26 HE2 = 2.219(S), Expected = 2.93, Std = 0.2000, ChiSquare = 3.7798e-04 1.K26 HE3 = 1.421(A), Expected = 2.93, Std = 0.2000, ChiSquare = 4.5229e-14 1.K26 SRO Rule Break>> HE3 > HB2 : 0.99703557312253 1.K26 SRO Rule Break>> HE3 > HB3 : 0.997380484610347 1.K26 SRO Rule Break>> HE3 > HG2 : 0.999326372515999 1.P31 HA = 2.837(S), Expected = 4.41, Std = 0.3600, ChiSquare = 1.2456e-05 1.K32 H = 5.298(A), Expected = 8.22, Std = 0.6400, ChiSquare = 4.9801e-06 1.K32 HA = 2.447(S), Expected = 4.28, Std = 0.4500, ChiSquare = 4.6345e-05 1.K32 SRO Rule Break>> HA > HE2 : 0.99351606248158 1.K32 SRO Rule Break>> HA > HE3 : 0.993548387096774 1.K44 HG2 = -0.217(S), Expected = 1.38, Std = 0.2700, ChiSquare = 3.3225e-09 1.K44 HD2 = 0.556(S), Expected = 1.61, Std = 0.2500, ChiSquare = 2.4867e-05 1.K44 HE2 = 0.464(A), Expected = 2.93, Std = 0.2000, ChiSquare = 6.2447e-35 1.K44 HE3 = 1.340(A), Expected = 2.93, Std = 0.2000, ChiSquare = 1.8651e-15 1.K44 SRO Rule Break>> HE2 > HB2 : 0.997029997029997 1.K44 SRO Rule Break>> HE3 > HB2 : 0.99703557312253 1.K44 SRO Rule Break>> HE2 > HB3 : 0.995656220912194 1.K44 SRO Rule Break>> HE3 > HB3 : 0.997380484610347 1.K44 SRO Rule Break>> HE2 > HG3 : 0.998688524590164 1.K44 SRO Rule Break>> HE2 > HD2 : 0.998085513720485 1.K44 SRO Rule Break>> HE2 > HD3 : 0.99894142554693 1.V46 CA = 70.120(A), Expected = 62.48, Std = 3.0400, ChiSquare = 1.1966e-02