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 0.85 L 0.09 C 0.02 R 0.01 C Shift Assignments>> C :: 174.007 CA :: 45.356 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 3.985 HA3 :: 3.985 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.I8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.68 C 0.31 C Shift Assignments>> C :: 176.393 CA :: 61.210 CB :: 38.637 CG1 :: 27.263 CG2 :: 17.536 CD1 :: 12.931 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 :: 7.993 HA :: 4.160 HB :: 1.852 HG12 :: 1.461 HG13 :: 1.173 HG21 :: 0.892 HG22 :: 0.892 HG23 :: 0.892 HD11 :: 0.849 HD12 :: 0.849 HD13 :: 0.849 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 :: 120.382 Ave N Shift Values>> N :: 121.46(4.28) 1.K9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.46 C 0.36 R 0.15 G 0.01 C Shift Assignments>> C :: 175.939 CA :: 55.921 CB :: 33.408 CG :: 25.160 CD :: 29.269 CE :: 42.296 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 :: 8.395 HA :: 4.429 HB2 :: 1.681 HB3 :: 1.681 HG2 :: 1.446 HG3 :: 1.352 HD2 :: 1.573 HD3 :: 1.496 HE2 :: 2.931 HE3 :: 2.931 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 :: 124.991 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Q10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.33 C 0.24 K 0.22 M 0.18 R 0.01 C Shift Assignments>> C :: 174.720 CA :: 54.765 CB :: 30.111 CG :: 33.477 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 :: 8.497 HA :: 4.489 HB2 :: 2.187 HB3 :: 1.818 HG2 :: 2.312 HG3 :: 2.099 HE21 :: 7.419 HE22 :: 6.697 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 :: 119.537 NE2 :: 111.515 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.H11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.5 C 0.49 C Shift Assignments>> C :: 174.458 CA :: 54.939 CB :: 32.538 CD2 :: 121.782 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 :: 8.316 HA :: 5.135 HB2 :: 2.816 HB3 :: 2.816 HD2 :: 6.748 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 :: 119.321 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.C12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 I 0.14 R 0.12 H 0.11 K 0.1 Q 0.09 V 0.06 M 0.02 C Shift Assignments>> C :: 177.661 CA :: 59.996 CB :: 29.801 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.982 HA :: 4.432 HB2 :: 3.363 HB3 :: 2.840 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 :: 124.370 Ave N Shift Values>> N :: 120.17(4.64) 1.R13 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.38 R 0.33 K 0.17 L 0.05 G 0.05 C Shift Assignments>> C :: 176.038 CA :: 57.861 CB :: 29.269 CG :: 25.974 CD :: 43.304 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.923 HA :: 4.148 HB2 :: 1.608 HB3 :: 1.555 HG2 :: 1.235 HG3 :: 0.561(S) HD2 :: 2.940 HD3 :: 2.858 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 :: 129.717 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.F14 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> F 0.6 C 0.39 C Shift Assignments>> C :: 176.517 CA :: 59.862 CB :: 37.902 CD1 :: 131.728 CD2 :: 131.728 CE1 :: 131.266 CE2 :: 131.266 CZ :: 129.895 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 :: 9.093 HA :: 4.410 HB2 :: 2.515 HB3 :: 1.586(S) HD1 :: 7.106 HD2 :: 7.106 HE1 :: 7.312 HE2 :: 7.312 HZ :: 7.312 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 :: 120.997 Ave N Shift Values>> N :: 120.45(4.18) 1.C15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.26 R 0.15 K 0.15 H 0.12 M 0.12 V 0.1 Q 0.06 I 0.01 C Shift Assignments>> C :: 175.226 CA :: 58.866 CB :: 31.664 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.355 HA :: 5.173 HB2 :: 3.497 HB3 :: 3.046 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 :: 117.766 Ave N Shift Values>> N :: 120.17(4.64) 1.K16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 K 0.28 R 0.24 G 0.01 HN Overlap>> 1.D31 1.D31 C Shift Assignments>> C :: 175.760 CA :: 58.293 CB :: 29.628 CG :: 25.379 CD :: 28.867 CE :: 42.331 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 :: 8.265 HA :: 4.190 HB2 :: 2.187 HB3 :: 2.011 HG2 :: 1.369 HG3 :: 1.273 HD2 :: 1.620 HD3 :: 1.541 HE2 :: 2.919 HE3 :: 2.919 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 :: 116.878 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 K 0.32 R 0.25 C Shift Assignments>> C :: 175.278 CA :: 58.406 CB :: 34.058 CG :: 26.163 CD :: 29.279 CE :: 42.296 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 :: 8.090 HA :: 4.090 HB2 :: 1.693 HB3 :: 1.378 HG2 :: 1.493 HG3 :: 1.191 HD2 :: 1.571 HD3 :: 1.498 HE2 :: 2.924 HE3 :: 2.924 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 :: 123.023 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.49 C 0.38 R 0.1 C Shift Assignments>> C :: 175.491 CA :: 55.801 CB :: 34.719 CG :: 24.876 CD :: 29.429 CE :: 42.049 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 :: 8.047 HA :: 4.642 HB2 :: 1.447 HB3 :: 1.447 HG2 :: 1.217 HG3 :: 1.048 HD2 :: 1.505 HD3 :: 1.505 HE2 :: 2.862 HE3 :: 2.862 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 :: 121.811 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Y19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.59 G 0.2 C 0.2 C Shift Assignments>> C :: 175.379 CA :: 58.266 CB :: 43.578 CD1 :: 132.964 CD2 :: 132.964 CE1 :: 117.435 CE2 :: 117.435 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.505 HA :: 4.504 HB2 :: 3.061 HB3 :: 2.420 HD1 :: 6.988 HD2 :: 6.988 HE1 :: 6.208 HE2 :: 6.208 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 :: 120.078 Ave N Shift Values>> N :: 120.52(4.2) 1.S20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> C :: 173.387 CA :: 59.898 CB :: 63.779 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> HA :: 4.475 HB2 :: 3.982 HB3 :: 3.905 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) 1.D21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.33 R 0.2 D 0.18 G 0.14 C 0.04 F 0.02 K 0.02 N 0.01 Y 0.01 C Shift Assignments>> C :: 176.598 CA :: 52.783 CB :: 43.416 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 7.791 HA :: 4.945 HB2 :: 2.945 HB3 :: 2.716 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 119.803 Ave N Shift Values>> N :: 120.65(3.86) 1.V22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.89 C 0.1 C Shift Assignments>> C :: 176.562 CA :: 65.526 CB :: 31.970 CG1 :: 22.126 CG2 :: 20.566 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 :: 8.870 HA :: 3.763 HB :: 2.138 HG11 :: 1.077 HG12 :: 1.077 HG13 :: 1.077 HG21 :: 1.006 HG22 :: 1.006 HG23 :: 1.006 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 :: 125.634 Ave N Shift Values>> N :: 121.14(4.54) 1.K23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 K 0.43 R 0.07 C Shift Assignments>> C :: 180.041 CA :: 59.980 CB :: 31.641 CG :: 25.242 CD :: 29.086 CE :: 41.834 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 :: 8.424 HA :: 3.969 HB2 :: 1.881 HB3 :: 1.751 HG2 :: 1.522 HG3 :: 1.382 HD2 :: 1.701 HD3 :: 1.701 HE2 :: 3.003 HE3 :: 3.003 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 :: 120.865 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.N24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.25 Y 0.19 C 0.17 F 0.16 D 0.11 L 0.04 I 0.02 M 0.02 C Shift Assignments>> C :: 177.485 CA :: 55.316 CB :: 38.291 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 :: 7.960 HA :: 4.498 HB2 :: 3.036 HB3 :: 2.766 HD21 :: 8.301 HD22 :: 7.182 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 :: 117.377 ND2 :: 114.804 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 L 0.43 R 0.02 C Shift Assignments>> C :: 177.333 CA :: 58.113 CB :: 40.875 CG :: 27.293 CD1 :: 26.346 CD2 :: 22.523 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 :: 7.386 HA :: 3.383 HB2 :: 2.127 HB3 :: 1.222 HG :: 1.578 HD11 :: 0.916 HD12 :: 0.916 HD13 :: 0.916 HD21 :: 0.960 HD22 :: 0.960 HD23 :: 0.960 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 :: 124.002 Ave N Shift Values>> N :: 121.86(3.9) 1.I26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.87 C 0.12 C Shift Assignments>> C :: 178.584 CA :: 65.102 CB :: 37.719 CG1 :: 29.080 CG2 :: 17.069 CD1 :: 12.764 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 :: 8.430 HA :: 3.633 HB :: 1.856 HG12 :: 1.685 HG13 :: 1.297 HG21 :: 0.924 HG22 :: 0.924 HG23 :: 0.924 HD11 :: 0.844 HD12 :: 0.844 HD13 :: 0.844 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 :: 119.193 Ave N Shift Values>> N :: 121.46(4.28) 1.K27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 K 0.43 R 0.1 G 0.01 C Shift Assignments>> C :: 177.017 CA :: 59.455 CB :: 32.619 CG :: 24.982 CD :: 29.080 CE :: 42.313 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 :: 7.338 HA :: 3.939 HB2 :: 1.847 HB3 :: 1.847 HG2 :: 1.502 HG3 :: 1.423 HD2 :: 1.744 HD3 :: 1.661 HE2 :: 3.034 HE3 :: 3.009 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 119.771 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.H28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.86 H 0.13 C Shift Assignments>> C :: 176.708 CA :: 59.562 CB :: 27.500 CD2 :: 127.134 CE1 :: 139.122 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 :: 7.598 HA :: 4.294 HB2 :: 3.395 HB3 :: 3.017 HD2 :: 7.126 HE1 :: 8.000 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 :: 118.036 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.I29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.75 C 0.24 C Shift Assignments>> C :: 178.430 CA :: 66.504 CB :: 38.297 CG1 :: 31.256 CG2 :: 18.087 CD1 :: 14.221 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 :: 8.558 HA :: 3.416 HB :: 2.001 HG12 :: 2.276 HG13 :: 1.587 HG21 :: 1.082 HG22 :: 1.082 HG23 :: 1.082 HD11 :: 1.185 HD12 :: 1.185 HD13 :: 1.185 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 :: 119.758 Ave N Shift Values>> N :: 121.46(4.28) 1.R30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 C 0.44 G 0.07 K 0.03 C Shift Assignments>> C :: 178.006 CA :: 58.652 CB :: 29.860 CG :: 27.138 CD :: 43.408 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 :: 7.904 HA :: 4.060 HB2 :: 1.914 HB3 :: 1.914 HG2 :: 1.776 HG3 :: 1.663 HD2 :: 3.184 HD3 :: 3.184 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 :: 119.874 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.D31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.19 L 0.18 D 0.16 Y 0.16 K 0.14 C 0.08 N 0.02 I 0.02 R 0.01 HN Overlap>> 1.K16 1.K16 C Shift Assignments>> C :: 178.398 CA :: 56.669 CB :: 41.022 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.311 HA :: 4.347 HB2 :: 2.635 HB3 :: 2.511 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 116.854 Ave N Shift Values>> N :: 120.65(3.86) 1.M32 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> M 0.61 C 0.38 C Shift Assignments>> C :: 176.868 CA :: 54.865 CB :: 31.985 CG :: 32.474 CE :: 16.704 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 8.057 HA :: 4.483 HB2 :: 1.115 HB3 :: 0.772(S) HG2 :: 2.378 HG3 :: 2.213 HE1 :: 2.051 HE2 :: 2.051 HE3 :: 2.051 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 112.866 Ave N Shift Values>> N :: 120.09(3.57) 1.H33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.79 H 0.2 C Shift Assignments>> C :: 173.754 CA :: 54.125 CB :: 29.990 CD2 :: 128.650 CE1 :: 139.674 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 :: 7.809 HA :: 4.919 HB2 :: 2.580 HB3 :: 2.088 HD2 :: 6.599 HE1 :: 8.017 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 :: 115.564 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.D34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.37 L 0.2 N 0.18 K 0.06 F 0.06 C 0.05 Y 0.04 C Shift Assignments>> C :: 173.641 CA :: 52.846 CB :: 41.123 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 7.932 HA :: 4.798 HB2 :: 2.698 HB3 :: 2.470 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 120.168 Ave N Shift Values>> N :: 120.65(3.86) 1.P35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.77 C 0.22 C Shift Assignments>> CA :: 63.480 CB :: 32.078 CG :: 27.357 CD :: 50.558 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.425 HB2 :: 2.234 HB3 :: 1.995 HG2 :: 2.009 HG3 :: 1.937 HD2 :: 3.662 HD3 :: 3.582 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.Q36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.35 K 0.25 C 0.25 M 0.11 R 0.01 C Shift Assignments>> CA :: 55.443 CB :: 29.773 CG :: 33.921 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 :: 8.467 HA :: 4.304 HB2 :: 2.166 HB3 :: 1.936 HG2 :: 2.355 HG3 :: 2.355 HE21 :: 7.574 HE22 :: 6.775 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 120.323 NE2 :: 113.752 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.D37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.25 K 0.2 R 0.14 D 0.14 F 0.09 Y 0.06 C 0.05 N 0.01 C Shift Assignments>> CA :: 55.951 CB :: 42.296 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 7.943 HA :: 4.354 HB2 :: 2.640 HB3 :: 2.560 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 126.967 Ave N Shift Values>> N :: 120.65(3.86) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 34 #Clerical: 0 #Suspicious: 3 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 31 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 6 Shift Relative Order (SRO) Results: #Consistent: 37 #Suspicious: 0 C Shift Results: #Consistent: 145 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 227 #Duplicate: 0 #Unknown: 0 #Suspicious: 3 #Anomalous: 0 N Shift Results: #Consistent: 31 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.R13 HG3 = 0.561(S), Expected = 1.54, Std = 0.2900, ChiSquare = 7.3585e-04 1.F14 HB3 = 1.586(S), Expected = 2.93, Std = 0.4000, ChiSquare = 7.7942e-04 1.M32 HB3 = 0.772(S), Expected = 1.99, Std = 0.3400, ChiSquare = 3.4051e-04