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 :: 175.183 CA :: 58.926 CB :: 63.661 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> HA :: 4.438 HB2 :: 3.885 HB3 :: 3.885 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 0.79 L 0.08 C 0.08 R 0.02 C Shift Assignments>> C :: 174.093 CA :: 45.476 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.385 HA2 :: 3.967 HA3 :: 3.967 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.901 Ave N Shift Values>> N :: 109.91(4.29) 1.A8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.72 M 0.23 C 0.02 C Shift Assignments>> C :: 177.921 CA :: 52.844 CB :: 19.138 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.081 HA :: 4.215 HB1 :: 1.303 HB2 :: 1.303 HB3 :: 1.303 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.630 Ave N Shift Values>> N :: 123.23(3.7) 1.L9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.6 C 0.29 R 0.07 G 0.01 A 0.01 C Shift Assignments>> C :: 177.182 CA :: 55.410 CB :: 42.243 CG :: 26.990 CD1 :: 24.960 CD2 :: 23.537 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 :: 8.093 HA :: 4.215 HB2 :: 1.371 HB3 :: 1.498 HG :: 1.513 HD11 :: 0.864 HD12 :: 0.864 HD13 :: 0.864 HD21 :: 0.809 HD22 :: 0.809 HD23 :: 0.809 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 :: 120.387 Ave N Shift Values>> N :: 121.98(4.07) 1.F10 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 :: 175.535 CA :: 57.881 CB :: 39.505 CD1 :: 131.783 CD2 :: 131.783 CE1 :: 131.484 CE2 :: 131.484 CZ :: 129.786 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 :: 8.003 HA :: 4.501 HB2 :: 3.040 HB3 :: 2.964 HD1 :: 7.133 HD2 :: 7.133 HE1 :: 7.286 HE2 :: 7.286 HZ :: 7.258 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 :: 119.978 Ave N Shift Values>> N :: 120.69(4.18) 1.H11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.34 H 0.34 C 0.31 C Shift Assignments>> C :: 175.317 CA :: 56.570 CB :: 31.019 CD2 :: 119.862 CE1 :: 138.400 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 :: 8.041 HA :: 4.474 HB2 :: 2.997 HB3 :: 3.057 HD2 :: 6.932 HE1 :: 7.781 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 :: 120.817 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.K12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.4 C 0.38 R 0.16 M 0.03 C Shift Assignments>> C :: 176.395 CA :: 56.654 CB :: 33.034 CG :: 24.782 CD :: 29.128 CE :: 42.051 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 :: 8.097 HA :: 4.190 HB2 :: 1.707 HB3 :: 1.707 HG2 :: 1.366 HG3 :: 1.366 HD2 :: 1.642 HD3 :: 1.642 HE2 :: 2.970 HE3 :: 2.970 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 :: 122.611 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.K13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.39 C 0.38 R 0.17 M 0.03 C Shift Assignments>> C :: 176.807 CA :: 56.652 CB :: 32.910 CG :: 24.770 CD :: 29.177 CE :: 42.119 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 :: 8.344 HA :: 4.240 HB2 :: 1.718 HB3 :: 1.777 HG2 :: 1.419 HG3 :: 1.419 HD2 :: 1.643 HD3 :: 1.643 HE2 :: 2.959 HE3 :: 2.959 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 :: 122.453 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.L14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.59 C 0.29 R 0.07 G 0.01 A 0.01 C Shift Assignments>> C :: 177.703 CA :: 55.570 CB :: 42.243 CG :: 26.990 CD1 :: 23.628 CD2 :: 24.960 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 :: 8.285 HA :: 4.336 HB2 :: 1.646 HB3 :: 1.561 HG :: 1.597 HD11 :: 0.813 HD12 :: 0.813 HD13 :: 0.813 HD21 :: 0.880 HD22 :: 0.880 HD23 :: 0.880 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 :: 123.429 Ave N Shift Values>> N :: 121.98(4.07) 1.T15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.93 C 0.06 C Shift Assignments>> C :: 174.602 CA :: 62.038 CB :: 69.747 CG2 :: 21.630 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 :: 8.017 HA :: 4.277 HB :: 4.229 HG21 :: 1.161 HG22 :: 1.161 HG23 :: 1.161 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 :: 113.921 Ave N Shift Values>> N :: 115.7(5.05) 1.E16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.36 C 0.35 M 0.1 K 0.07 I 0.05 Q 0.04 C Shift Assignments>> C :: 176.916 CA :: 56.914 CB :: 30.336 CG :: 36.277 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 :: 8.317 HA :: 4.237 HB2 :: 1.941 HB3 :: 2.040 HG2 :: 2.238 HG3 :: 2.238 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 :: 122.985 Ave N Shift Values>> N :: 120.68(3.68) 1.G17 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 :: 174.202 CA :: 45.597 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.360 HA2 :: 3.927 HA3 :: 3.927 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.636 Ave N Shift Values>> N :: 109.91(4.29) 1.V18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.76 C 0.23 C Shift Assignments>> C :: 176.237 CA :: 62.646 CB :: 32.660 CG1 :: 21.253 CG2 :: 20.663 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 :: 7.854 HA :: 4.019 HB :: 2.030 HG11 :: 0.870 HG12 :: 0.870 HG13 :: 0.870 HG21 :: 0.871 HG22 :: 0.871 HG23 :: 0.871 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 :: 119.146 Ave N Shift Values>> N :: 121.02(4.96) 1.L19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.6 C 0.28 R 0.06 A 0.01 G 0.01 C Shift Assignments>> C :: 177.073 CA :: 55.360 CB :: 42.160 CG :: 26.990 CD1 :: 24.960 CD2 :: 23.406 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 :: 8.224 HA :: 4.273 HB2 :: 1.495 HB3 :: 1.564 HG :: 1.546 HD11 :: 0.866 HD12 :: 0.866 HD13 :: 0.866 HD21 :: 0.807 HD22 :: 0.807 HD23 :: 0.807 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 :: 125.212 Ave N Shift Values>> N :: 121.98(4.07) 1.M20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.45 C 0.37 A 0.16 C Shift Assignments>> C :: 175.753 CA :: 55.360 CB :: 32.824 CG :: 32.283 CE :: 17.194 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 :: 8.129 HA :: 4.172 HB2 :: 1.868 HB3 :: 1.868 HG2 :: 2.372 HG3 :: 2.441 HE1 :: 2.007 HE2 :: 2.007 HE3 :: 2.007 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 :: 120.589 Ave N Shift Values>> N :: 120.1(3.88) 1.R21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 C 0.36 K 0.11 G 0.07 C Shift Assignments>> C :: 175.886 CA :: 56.026 CB :: 30.732 CG :: 27.179 CD :: 43.378 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 :: 8.457 HA :: 4.211 HB2 :: 1.700 HB3 :: 1.661 HG2 :: 1.451 HG3 :: 1.518 HD2 :: 3.001 HD3 :: 3.001 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 :: 122.034 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.D22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.31 L 0.21 C 0.11 N 0.11 K 0.09 R 0.05 F 0.04 Y 0.03 C Shift Assignments>> C :: 173.996 CA :: 52.398 CB :: 41.871 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 :: 8.493 HA :: 4.781 HB2 :: 2.480 HB3 :: 2.776 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 :: 123.196 Ave N Shift Values>> N :: 120.73(4.2) 1.P23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.81 C 0.17 C Shift Assignments>> C :: 176.976 CA :: 63.349 CB :: 32.513 CG :: 27.179 CD :: 50.722 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 :: 4.450 HB2 :: 1.832 HB3 :: 2.204 HG2 :: 1.974 HG3 :: 1.974 HD2 :: 3.711 HD3 :: 3.741 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.K24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.42 C 0.35 R 0.17 M 0.03 C Shift Assignments>> C :: 174.408 CA :: 55.509 CB :: 32.949 CG :: 24.827 CD :: 28.963 CE :: 42.047 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 :: 8.698 HA :: 4.289 HB2 :: 1.434 HB3 :: 1.620 HG2 :: 1.243 HG3 :: 1.243 HD2 :: 1.563 HD3 :: 1.591 HE2 :: 2.908 HE3 :: 2.908 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 :: 120.309 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.F25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.4 Y 0.34 C 0.24 C Shift Assignments>> C :: 174.481 CA :: 57.719 CB :: 40.804 CD1 :: 131.472 CD2 :: 131.472 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 :: 7.893 HA :: 4.476 HB2 :: 2.573 HB3 :: 2.673 HD1 :: 6.636 HD2 :: 6.636 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 :: 120.820 Ave N Shift Values>> N :: 120.69(4.18) 1.L26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.4 L 0.38 C 0.17 R 0.02 C Shift Assignments>> C :: 173.148 CA :: 53.288 CB :: 44.631 CG :: 26.736 CD1 :: 25.157 CD2 :: 25.919 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 :: 8.419 HA :: 4.228 HB2 :: 0.709 HB3 :: 0.796 HG :: 1.189 HD11 :: 0.506 HD12 :: 0.506 HD13 :: 0.506 HD21 :: 0.485 HD22 :: 0.485 HD23 :: 0.485 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 :: 127.745 Ave N Shift Values>> N :: 121.98(4.07) 1.W27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.53 C 0.42 H 0.04 C Shift Assignments>> C :: 175.668 CA :: 55.539 CB :: 30.772 CD1 :: 127.256 CE3 :: 121.257 CZ2 :: 114.026 CZ3 :: 121.792 CH2 :: 124.371 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 :: 7.746 HA :: 4.954 HB2 :: 2.866 HB3 :: 2.866 HD1 :: 7.134 HE1 :: 10.116 HE3 :: 7.507 HZ2 :: 7.334 HZ3 :: 7.080 HH2 :: 7.104 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 :: 119.401 NE1 :: 128.617 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.C28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> M 0.17 P 0.14 V 0.14 C 0.13 K 0.12 R 0.07 W 0.06 H 0.05 E 0.04 Q 0.02 C Shift Assignments>> CB :: 32.146 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> HA :: 4.912 HB2 :: 2.579 HB3 :: 3.151 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.A29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.6 M 0.32 C 0.03 L 0.01 C Shift Assignments>> CA :: 53.816 CB :: 19.413 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> HA :: 4.034 HB1 :: 1.280 HB2 :: 1.280 HB3 :: 1.280 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) 1.Q30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.26 Q 0.22 E 0.18 K 0.18 M 0.08 I 0.02 R 0.02 C Shift Assignments>> C :: 177.582 CA :: 58.093 CB :: 29.820 CG :: 34.280 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>> HA :: 4.302 HB2 :: 2.023 HB3 :: 2.229 HG2 :: 2.309 HG3 :: 2.309 HE21 :: 6.914 HE22 :: 7.699 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>> NE2 :: 112.427 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.C31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.18 W 0.14 V 0.14 R 0.1 E 0.09 K 0.08 M 0.06 H 0.06 I 0.04 Q 0.03 P 0.02 C Shift Assignments>> C :: 177.485 CA :: 59.798 CB :: 31.617 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 9.082 HA :: 3.996 HB2 :: 3.323 HB3 :: 3.323 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 :: 121.287 Ave N Shift Values>> N :: 119.95(4.79) 1.S32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 61.796 CB :: 61.796 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.767 HA :: 4.120 HB2 :: 4.122 HB3 :: 4.249 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 :: 115.240 Ave N Shift Values>> N :: 116.3(3.95) 1.F33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> F 0.65 C 0.32 G 0.02 C Shift Assignments>> CA :: 59.396 CB :: 42.269 CD1 :: 132.096 CD2 :: 132.096 CE1 :: 131.472 CE2 :: 131.472 CZ :: 129.697 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>> HA :: 4.497 HB2 :: 2.946 HB3 :: 2.946 HD1 :: 7.213 HD2 :: 7.213 HE1 :: 7.274 HE2 :: 7.274 HZ :: 7.287 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) 1.G34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.58 L 0.16 R 0.1 C 0.09 F 0.01 D 0.01 C Shift Assignments>> C :: 172.252 CA :: 44.778 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> HA2 :: 4.943 HA3 :: 4.943 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) 1.F35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.64 F 0.34 C Shift Assignments>> C :: 171.707 CA :: 55.165 CB :: 40.860 CD1 :: 133.823 CD2 :: 133.823 CE1 :: 130.307 CE2 :: 130.307 CZ :: 128.422 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 :: 8.440 HA :: 4.661 HB2 :: 3.043 HB3 :: 3.043 HD1 :: 7.155 HD2 :: 7.155 HE1 :: 7.058 HE2 :: 7.058 HZ :: 6.846 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 :: 121.062 Ave N Shift Values>> N :: 120.69(4.18) 1.I36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.62 C 0.37 HN Overlap>> 1.Q74 1.Q74 C Shift Assignments>> C :: 175.620 CA :: 59.914 CB :: 38.912 CG1 :: 27.849 CG2 :: 17.794 CD1 :: 12.756 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 :: 8.191 HA :: 4.398 HB :: 1.684 HG12 :: 0.985 HG13 :: 1.438 HG21 :: 0.743 HG22 :: 0.743 HG23 :: 0.743 HD11 :: 0.746 HD12 :: 0.746 HD13 :: 0.746 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 :: 118.997 Ave N Shift Values>> N :: 121.6(4.72) 1.Y37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.57 C 0.41 C Shift Assignments>> CA :: 56.533 CB :: 41.112 CD1 :: 133.675 CD2 :: 133.675 CE1 :: 118.556 CE2 :: 118.556 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 :: 8.482 HA :: 4.889 HB2 :: 2.848 HB3 :: 2.714 HD1 :: 7.042 HD2 :: 7.042 HE1 :: 6.662 HE2 :: 6.662 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 :: 126.871 Ave N Shift Values>> N :: 120.79(4.69) 1.E38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.36 C 0.35 M 0.15 K 0.05 Q 0.04 I 0.02 C Shift Assignments>> CA :: 55.804 CB :: 30.730 CG :: 36.277 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 :: 8.493 HA :: 4.280 HB2 :: 1.802 HB3 :: 2.051 HG2 :: 2.113 HG3 :: 2.171 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 :: 123.391 Ave N Shift Values>> N :: 120.68(3.68) 1.R39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.42 C 0.37 K 0.13 G 0.06 C Shift Assignments>> C :: 176.007 CA :: 56.846 CB :: 30.772 CG :: 27.179 CD :: 43.270 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>> HA :: 4.039 HB2 :: 1.626 HB3 :: 1.775 HG2 :: 1.451 HG3 :: 1.451 HD2 :: 3.130 HD3 :: 3.130 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) 1.E40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 E 0.36 K 0.1 I 0.09 Q 0.03 M 0.02 C Shift Assignments>> C :: 176.237 CA :: 56.881 CB :: 29.087 CG :: 36.502 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 :: 8.579 HA :: 4.196 HB2 :: 1.899 HB3 :: 2.068 HG2 :: 2.194 HG3 :: 2.194 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 :: 118.426 Ave N Shift Values>> N :: 120.68(3.68) 1.Q41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.26 C 0.24 K 0.21 E 0.13 M 0.1 R 0.03 C Shift Assignments>> C :: 175.438 CA :: 55.588 CB :: 29.662 CG :: 34.060 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 :: 7.656 HA :: 4.322 HB2 :: 2.040 HB3 :: 2.217 HG2 :: 2.336 HG3 :: 2.336 HE21 :: 6.886 HE22 :: 7.625 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 :: 119.265 NE2 :: 112.757 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.L42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.53 C 0.3 R 0.12 G 0.02 C Shift Assignments>> C :: 175.353 CA :: 56.470 CB :: 42.366 CG :: 27.179 CD1 :: 25.404 CD2 :: 23.406 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 :: 8.301 HA :: 4.141 HB2 :: 1.776 HB3 :: 1.490 HG :: 1.787 HD11 :: 1.005 HD12 :: 1.005 HD13 :: 1.005 HD21 :: 0.875 HD22 :: 0.875 HD23 :: 0.875 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 :: 122.163 Ave N Shift Values>> N :: 121.98(4.07) 1.E43 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Anomalous N Shifts: Consistent PRTL>> C 0.28 Q 0.26 K 0.2 E 0.12 M 0.09 R 0.02 C Shift Assignments>> C :: 174.142 CA :: 53.609 CB :: 29.461 CG :: 34.426 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 :: 7.935 HA :: 4.116 HB2 :: 0.406(S) HB3 :: 0.406(S) HG2 :: 0.661(A) HG3 :: 1.044(A) 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 :: 118.438 Ave N Shift Values>> N :: 120.68(3.68) 1.A44 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> A 0.48 L 0.22 C 0.15 M 0.1 K 0.01 C Shift Assignments>> C :: 174.965 CA :: 50.547 CB :: 22.252 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.168 HA :: 4.283 HB1 :: 0.433(S) HB2 :: 0.433(S) HB3 :: 0.433(S) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.037 Ave N Shift Values>> N :: 123.23(3.7) 1.T45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.9 C 0.09 C Shift Assignments>> C :: 173.100 CA :: 60.734 CB :: 70.513 CG2 :: 20.988 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 :: 7.916 HA :: 4.837 HB :: 3.529 HG21 :: 0.805 HG22 :: 0.805 HG23 :: 0.805 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 :: 116.056 Ave N Shift Values>> N :: 115.7(5.05) 1.C46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.18 K 0.18 C 0.17 Q 0.12 R 0.08 W 0.08 H 0.07 E 0.05 V 0.02 C Shift Assignments>> C :: 175.838 CA :: 56.421 CB :: 32.747 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.676 HA :: 3.672 HB2 :: 3.208 HB3 :: 3.208 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 :: 131.523 Ave N Shift Values>> N :: 119.95(4.79) 1.P47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.83 C 0.16 C Shift Assignments>> C :: 175.789 CA :: 63.571 CB :: 32.417 CG :: 27.179 CD :: 50.341 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 :: 4.174 HB2 :: 2.219 HB3 :: 1.756 HG2 :: 1.841 HG3 :: 1.813 HD2 :: 2.836 HD3 :: 3.071 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.Q48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 Q 0.23 K 0.18 E 0.18 M 0.09 R 0.02 I 0.01 C Shift Assignments>> C :: 175.923 CA :: 57.599 CB :: 29.868 CG :: 34.282 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 :: 8.900 HA :: 3.946 HB2 :: 1.557 HB3 :: 1.557 HG2 :: 1.565 HG3 :: 1.749 HE21 :: 6.856 HE22 :: 6.856 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 :: 120.632 NE2 :: 112.544 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.C49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.16 W 0.13 R 0.12 K 0.11 E 0.1 M 0.1 H 0.08 V 0.08 Q 0.05 I 0.02 C Shift Assignments>> C :: 176.928 CA :: 58.746 CB :: 31.718 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.824 HA :: 4.633 HB2 :: 3.122 HB3 :: 2.615 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 :: 119.593 Ave N Shift Values>> N :: 119.95(4.79) 1.H50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.36 C 0.31 W 0.31 C Shift Assignments>> C :: 173.887 CA :: 57.173 CB :: 26.554 CD2 :: 119.360 CE1 :: 136.971 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 :: 7.463 HA :: 4.356 HB2 :: 3.421 HB3 :: 3.268 HD2 :: 6.867 HE1 :: 8.024 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 :: 116.074 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.Q51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 E 0.22 Q 0.21 K 0.17 M 0.1 I 0.01 R 0.01 C Shift Assignments>> C :: 175.305 CA :: 56.510 CB :: 29.843 CG :: 34.726 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 :: 8.450 HA :: 4.490 HB2 :: 2.142 HB3 :: 2.265 HG2 :: 2.345 HG3 :: 2.401 HE21 :: 6.908 HE22 :: 7.651 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 :: 121.802 NE2 :: 113.124 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.T52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.91 C 0.08 C Shift Assignments>> C :: 174.614 CA :: 61.348 CB :: 69.622 CG2 :: 21.563 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 :: 8.786 HA :: 5.480 HB :: 3.924 HG21 :: 0.814 HG22 :: 0.814 HG23 :: 0.814 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 :: 120.956 Ave N Shift Values>> N :: 115.7(5.05) 1.F53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 F 0.38 G 0.07 C Shift Assignments>> C :: 173.015 CA :: 55.555 CB :: 42.571 CD1 :: 133.542 CD2 :: 133.542 CE1 :: 130.806 CE2 :: 130.806 CZ :: 129.746 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 :: 9.076 HA :: 5.459 HB2 :: 2.914 HB3 :: 2.659 HD1 :: 7.114 HD2 :: 7.114 HE1 :: 7.293 HE2 :: 7.293 HZ :: 7.283 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 :: 124.264 Ave N Shift Values>> N :: 120.69(4.18) 1.C54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.16 W 0.14 R 0.12 E 0.11 K 0.1 M 0.09 H 0.08 V 0.07 Q 0.05 I 0.02 C Shift Assignments>> C :: 178.188 CA :: 58.749 CB :: 31.630 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.579 HA :: 4.690 HB2 :: 3.619 HB3 :: 2.944 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 :: 121.072 Ave N Shift Values>> N :: 119.95(4.79) 1.V55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.91 C 0.08 C Shift Assignments>> C :: 175.983 CA :: 65.239 CB :: 31.617 CG1 :: 22.296 CG2 :: 20.298 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 :: 8.985 HA :: 3.757 HB :: 1.988 HG11 :: 0.558 HG12 :: 0.558 HG13 :: 0.558 HG21 :: 0.819 HG22 :: 0.819 HG23 :: 0.819 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) 1.R56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 R 0.37 K 0.13 G 0.09 C Shift Assignments>> C :: 177.316 CA :: 58.745 CB :: 31.832 CG :: 28.013 CD :: 43.600 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 :: 9.173 HA :: 4.440 HB2 :: 1.895 HB3 :: 2.023 HG2 :: 1.695 HG3 :: 1.695 HD2 :: 3.245 HD3 :: 3.340 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 :: 122.897 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.C57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.17 W 0.14 V 0.13 R 0.1 E 0.09 K 0.09 M 0.07 H 0.06 I 0.04 Q 0.03 P 0.01 C Shift Assignments>> C :: 176.516 CA :: 59.593 CB :: 31.677 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.945 HA :: 4.984 HB2 :: 3.294 HB3 :: 3.411 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 :: 119.446 Ave N Shift Values>> N :: 119.95(4.79) 1.K58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.38 C 0.36 K 0.13 L 0.05 G 0.04 C Shift Assignments>> C :: 175.474 CA :: 57.912 CB :: 28.758 CG :: 25.099 CD :: 28.561 CE :: 42.941 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 :: 8.134 HA :: 4.364 HB2 :: 2.293 HB3 :: 2.021 HG2 :: 1.303 HG3 :: 1.424 HD2 :: 1.610 HD3 :: 1.745 HE2 :: 3.050 HE3 :: 3.050 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 :: 116.426 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.R59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.36 C 0.36 K 0.18 G 0.08 C Shift Assignments>> C :: 176.589 CA :: 56.043 CB :: 31.320 CG :: 28.955 CD :: 43.479 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 :: 7.993 HA :: 4.550 HB2 :: 2.114 HB3 :: 2.114 HG2 :: 1.923 HG3 :: 2.040 HD2 :: 3.394 HD3 :: 3.453 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 :: 119.231 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.Q60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.26 Q 0.24 K 0.23 E 0.15 R 0.05 M 0.02 I 0.02 C Shift Assignments>> C :: 176.516 CA :: 57.332 CB :: 28.635 CG :: 34.226 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 :: 8.849 HA :: 4.257 HB2 :: 2.134 HB3 :: 2.185 HG2 :: 2.483 HG3 :: 2.585 HE21 :: 6.976 HE22 :: 7.710 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 :: 121.207 NE2 :: 112.290 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.W61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.54 C 0.44 H 0.01 C Shift Assignments>> C :: 175.256 CA :: 58.675 CB :: 30.526 CD1 :: 126.590 CE3 :: 118.733 CZ2 :: 113.637 CZ3 :: 121.745 CH2 :: 123.705 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 :: 9.033 HA :: 4.020 HB2 :: 2.542 HB3 :: 2.800 HD1 :: 6.867 HE1 :: 9.405 HE3 :: 6.929 HZ2 :: 6.874 HZ3 :: 6.245 HH2 :: 6.658 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 :: 127.743 NE1 :: 128.617 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.E62 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.74 M 0.15 E 0.09 C Shift Assignments>> C :: 175.401 CA :: 54.062 CB :: 33.609 CG :: 37.244 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 :: 5.894(S) HA :: 4.409 HB2 :: 1.603 HB3 :: 2.325 HG2 :: 2.168 HG3 :: 2.339 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 :: 123.347 Ave N Shift Values>> N :: 120.68(3.68) 1.E63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 E 0.32 I 0.15 K 0.1 Q 0.05 M 0.02 C Shift Assignments>> C :: 178.454 CA :: 58.911 CB :: 29.177 CG :: 36.035 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 :: 8.935 HA :: 3.780 HB2 :: 1.939 HB3 :: 1.974 HG2 :: 2.328 HG3 :: 2.328 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 :: 122.146 Ave N Shift Values>> N :: 120.68(3.68) 1.Q64 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.36 K 0.23 Q 0.19 R 0.13 E 0.03 I 0.02 M 0.01 C Shift Assignments>> C :: 175.656 CA :: 58.120 CB :: 26.415 CG :: 33.614 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 :: 8.251 HA :: 3.765 HB2 :: 1.208 HB3 :: 1.001(S) HG2 :: 1.621 HG3 :: 1.771 HE21 :: 6.736 HE22 :: 7.190 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 :: 116.319 NE2 :: 110.806 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.H65 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> W 0.47 C 0.41 H 0.11 C Shift Assignments>> C :: 178.006 CA :: 54.695 CB :: 27.072 CD2 :: 127.023 CE1 :: 138.553 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 :: 7.660 HA :: 3.751 HB2 :: 0.933(S) HB3 :: 1.044(S) HD2 :: 6.097 HE1 :: 7.909 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 :: 117.011 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.R66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.42 C 0.35 K 0.15 L 0.03 G 0.03 C Shift Assignments>> C :: 177.146 CA :: 59.124 CB :: 29.416 CG :: 27.096 CD :: 42.695 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 :: 7.805 HA :: 4.122 HB2 :: 1.946 HB3 :: 1.998 HG2 :: 1.691 HG3 :: 1.842 HD2 :: 3.226 HD3 :: 3.440 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 :: 122.784 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.G67 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 :: 173.499 CA :: 45.633 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.075 HA2 :: 3.806 HA3 :: 4.102 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 114.270 Ave N Shift Values>> N :: 109.91(4.29) 1.R68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 K 0.21 G 0.14 R 0.13 C Shift Assignments>> C :: 176.468 CA :: 54.452 CB :: 34.473 CG :: 28.273 CD :: 43.473 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 :: 8.117 HA :: 4.946 HB2 :: 1.832 HB3 :: 1.567 HG2 :: 1.608 HG3 :: 1.525 HD2 :: 2.828 HD3 :: 3.092 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 :: 118.775 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.S69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.856 CA :: 57.313 CB :: 64.813 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 9.190 HA :: 4.748 HB2 :: 4.198 HB3 :: 4.515 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 :: 118.359 Ave N Shift Values>> N :: 116.3(3.95) 1.C70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.31 I 0.28 V 0.23 C 0.09 W 0.04 C Shift Assignments>> C :: 178.830 CA :: 64.015 CB :: 29.991 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.649 HA :: 3.942 HB2 :: 2.966 HB3 :: 2.786 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 :: 123.335 Ave N Shift Values>> N :: 119.95(4.79) 1.E71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.33 C 0.32 E 0.26 K 0.04 C Shift Assignments>> C :: 178.588 CA :: 60.098 CB :: 29.003 CG :: 36.721 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 :: 9.117 HA :: 4.027 HB2 :: 2.063 HB3 :: 1.921 HG2 :: 2.267 HG3 :: 2.405 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 :: 120.321 Ave N Shift Values>> N :: 120.68(3.68) 1.D72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.23 Y 0.21 C 0.16 D 0.1 L 0.1 K 0.07 I 0.05 N 0.02 C Shift Assignments>> C :: 179.654 CA :: 57.195 CB :: 40.236 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 :: 8.043 HA :: 4.512 HB2 :: 2.872 HB3 :: 2.723 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 :: 121.721 Ave N Shift Values>> N :: 120.73(4.2) 1.F73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.64 C 0.35 C Shift Assignments>> C :: 175.850 CA :: 61.058 CB :: 38.121 CD1 :: 131.742 CD2 :: 131.742 CE1 :: 130.825 CE2 :: 130.825 CZ :: 129.961 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 :: 8.893 HA :: 4.124 HB2 :: 2.487 HB3 :: 2.285 HD1 :: 6.800 HD2 :: 6.800 HE1 :: 7.048 HE2 :: 7.048 HZ :: 7.351 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 :: 121.720 Ave N Shift Values>> N :: 120.69(4.18) 1.Q74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.3 K 0.22 Q 0.22 R 0.11 E 0.06 I 0.02 M 0.01 P 0.01 HN Overlap>> 1.I36 1.I36 C Shift Assignments>> C :: 178.430 CA :: 58.879 CB :: 27.765 CG :: 33.568 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 :: 8.138 HA :: 3.606 HB2 :: 2.119 HB3 :: 2.119 HG2 :: 2.359 HG3 :: 2.359 HE21 :: 6.970 HE22 :: 7.417 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 :: 119.041 NE2 :: 111.457 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.N75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.24 Y 0.23 F 0.17 N 0.09 E 0.08 D 0.07 I 0.05 L 0.02 M 0.01 C Shift Assignments>> C :: 176.807 CA :: 56.315 CB :: 38.296 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 :: 7.913 HA :: 4.370 HB2 :: 2.852 HB3 :: 2.878 HD21 :: 7.025 HD22 :: 7.824 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 :: 118.206 ND2 :: 113.939 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.W76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.71 C 0.28 C Shift Assignments>> C :: 178.793 CA :: 62.231 CB :: 28.128 CD1 :: 126.812 CE3 :: 119.897 CZ2 :: 114.386 CZ3 :: 121.731 CH2 :: 124.555 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 :: 8.280 HA :: 3.918 HB2 :: 3.178 HB3 :: 3.370 HD1 :: 7.136 HE1 :: 10.057 HE3 :: 6.969 HZ2 :: 7.339 HZ3 :: 6.935 HH2 :: 7.109 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 :: 122.611 NE1 :: 129.906 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.K77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 K 0.31 R 0.29 M 0.01 C Shift Assignments>> C :: 179.024 CA :: 57.747 CB :: 30.794 CG :: 23.850 CD :: 27.812 CE :: 41.626 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 :: 8.447 HA :: 3.268 HB2 :: 1.372 HB3 :: 1.513 HG2 :: 1.053 HG3 :: 0.954 HD2 :: 1.523 HD3 :: 1.523 HE2 :: 2.841 HE3 :: 2.888 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 :: 119.914 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.R78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.45 C 0.37 K 0.08 G 0.07 C Shift Assignments>> C :: 178.333 CA :: 58.696 CB :: 30.114 CG :: 27.488 CD :: 43.352 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 :: 7.731 HA :: 3.905 HB2 :: 1.835 HB3 :: 1.835 HG2 :: 1.541 HG3 :: 1.657 HD2 :: 3.164 HD3 :: 3.164 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 :: 118.710 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.M79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.48 C 0.45 A 0.05 C Shift Assignments>> C :: 176.649 CA :: 56.479 CB :: 32.622 CG :: 31.925 CE :: 16.528 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 :: 7.469 HA :: 4.218 HB2 :: 1.838 HB3 :: 1.949 HG2 :: 2.428 HG3 :: 2.563 HE1 :: 1.993 HE2 :: 1.993 HE3 :: 1.993 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 :: 116.319 Ave N Shift Values>> N :: 120.1(3.88) 1.N80 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> N 0.36 D 0.22 C 0.15 Y 0.09 F 0.08 L 0.05 C Shift Assignments>> C :: 174.408 CA :: 53.597 CB :: 39.159 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 :: 7.427 HA :: 4.506 HB2 :: 2.132 HB3 :: 1.398(S) HD21 :: 6.418 HD22 :: 6.593 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 :: 117.649 ND2 :: 115.173 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.S81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.372 CA :: 58.657 CB :: 64.155 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.724 HA :: 4.407 HB2 :: 3.800 HB3 :: 3.800 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 :: 114.803 Ave N Shift Values>> N :: 116.3(3.95) 1.G82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.52 L 0.18 R 0.13 C 0.1 F 0.01 D 0.01 Y 0.01 C Shift Assignments>> C :: 171.913 CA :: 44.636 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.129 HA2 :: 4.069 HA3 :: 4.069 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.539 Ave N Shift Values>> N :: 109.91(4.29) 1.P83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.82 C 0.17 C Shift Assignments>> C :: 177.437 CA :: 63.349 CB :: 32.170 CG :: 26.990 CD :: 49.930 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 :: 4.450 HB2 :: 2.268 HB3 :: 1.958 HG2 :: 2.001 HG3 :: 2.001 HD2 :: 3.621 HD3 :: 3.621 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.S84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.626 CA :: 58.432 CB :: 63.990 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.492 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 :: 116.390 Ave N Shift Values>> N :: 116.3(3.95) 1.S85 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G86 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: 80 #Clerical: 0 #Suspicious: 5 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 79 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 7 Shift Relative Order (SRO) Results: #Consistent: 86 #Suspicious: 0 C Shift Results: #Consistent: 355 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 528 #Duplicate: 0 #Unknown: 0 #Suspicious: 10 #Anomalous: 2 N Shift Results: #Consistent: 80 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.E43 HB2 = 0.406(S), Expected = 2.04, Std = 0.2200, ChiSquare = 1.1086e-13 1.E43 HB3 = 0.406(S), Expected = 2.04, Std = 0.2300, ChiSquare = 1.2089e-12 1.E43 HG2 = 0.661(A), Expected = 2.31, Std = 0.2100, ChiSquare = 4.0821e-15 1.E43 HG3 = 1.044(A), Expected = 2.31, Std = 0.2100, ChiSquare = 1.6542e-09 1.A44 HB1 = 0.433(S), Expected = 1.38, Std = 0.2500, ChiSquare = 1.5186e-04 1.A44 HB2 = 0.433(S), Expected = 1.38, Std = 0.2500, ChiSquare = 1.5186e-04 1.A44 HB3 = 0.433(S), Expected = 1.38, Std = 0.2500, ChiSquare = 1.5186e-04 1.E62 H = 5.894(S), Expected = 8.34, Std = 0.6100, ChiSquare = 6.0761e-05 1.Q64 HB3 = 1.001(S), Expected = 2.04, Std = 0.2900, ChiSquare = 3.3998e-04 1.H65 HB2 = 0.933(S), Expected = 3.12, Std = 0.4300, ChiSquare = 3.6560e-07 1.H65 HB3 = 1.044(S), Expected = 3.11, Std = 0.4500, ChiSquare = 4.4089e-06 1.N80 HB3 = 1.398(S), Expected = 2.78, Std = 0.3400, ChiSquare = 4.8093e-05