Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.M1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.E2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> E 0.39 C 0.32 M 0.14 Q 0.07 K 0.05 I 0.01 C Shift Assignments>> C :: 175.389 CA :: 56.290 CB :: 30.530 CG :: 36.092 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> HA :: 4.378 HB2 :: 1.927 HB3 :: 2.040 HG2 :: 2.266 HG3 :: 2.266 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) 1.F3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.69 C 0.3 C Shift Assignments>> C :: 174.736 CA :: 59.400 CB :: 40.228 CD1 :: 131.201 CD2 :: 131.201 CE1 :: 131.613 CE2 :: 131.613 CZ :: 130.600 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.653 HA :: 4.283 HB2 :: 3.033 HB3 :: 2.611 HD1 :: 6.922 HD2 :: 6.922 HE1 :: 7.226 HE2 :: 7.226 HZ :: 7.390 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 :: 124.430 Ave N Shift Values>> N :: 120.45(4.18) 1.T4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.82 C 0.17 C Shift Assignments>> C :: 171.773 CA :: 59.929 CB :: 70.650 CG2 :: 21.367 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.065 HA :: 4.082 HB :: 3.754 HG21 :: 1.056 HG22 :: 1.056 HG23 :: 1.056 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 121.816 Ave N Shift Values>> N :: 115.42(4.75) 1.V5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.72 C 0.27 HN Overlap>> 1.L113 1.L113 C Shift Assignments>> C :: 177.235 CA :: 62.932 CB :: 32.544 CG1 :: 22.085 CG2 :: 21.704 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.967 HA :: 3.756 HB :: 1.930 HG11 :: 0.967 HG12 :: 0.967 HG13 :: 0.967 HG21 :: 0.976 HG22 :: 0.976 HG23 :: 0.976 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 :: 122.959 Ave N Shift Values>> N :: 121.14(4.54) 1.S6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.93 T 0.06 C Shift Assignments>> C :: 174.414 CA :: 60.340 CB :: 65.498 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.654 HA :: 4.936 HB2 :: 3.802 HB3 :: 3.882 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 125.411 Ave N Shift Values>> N :: 116.28(3.52) 1.T7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.55 C 0.44 C Shift Assignments>> C :: 176.970 CA :: 60.099 CB :: 72.999 CG2 :: 21.284 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 9.584 HA :: 5.013 HB :: 4.700 HG21 :: 1.302 HG22 :: 1.302 HG23 :: 1.302 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 113.904 Ave N Shift Values>> N :: 115.42(4.75) 1.T8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.96 C 0.03 C Shift Assignments>> CA :: 66.629 CB :: 68.761 CG2 :: 22.161 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.783 HA :: 3.872 HB :: 4.233 HG21 :: 1.349 HG22 :: 1.349 HG23 :: 1.349 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 115.068 Ave N Shift Values>> N :: 115.42(4.75) 1.E9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 E 0.29 I 0.25 K 0.03 HN Overlap>> 1.L68 1.L68 C Shift Assignments>> C :: 179.181 CA :: 59.713 CB :: 29.329 CG :: 36.848 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.312 HA :: 4.021 HB2 :: 1.921 HB3 :: 1.921 HG2 :: 2.267 HG3 :: 2.267 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.180 Ave N Shift Values>> N :: 120.67(3.48) 1.D10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.21 Y 0.17 L 0.16 K 0.14 D 0.13 C 0.09 I 0.03 N 0.01 R 0.01 C Shift Assignments>> C :: 176.198 CA :: 57.021 CB :: 40.977 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 :: 7.234 HA :: 4.005 HB2 :: 2.783 HB3 :: 2.481 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 :: 119.868 Ave N Shift Values>> N :: 120.65(3.86) 1.L11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 L 0.34 R 0.11 HN Overlap>> 1.T42 1.T42 C Shift Assignments>> C :: 177.659 CA :: 58.347 CB :: 41.674 CG :: 27.790 CD1 :: 23.905 CD2 :: 26.224 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.118 HA :: 3.918 HB2 :: 1.367 HB3 :: 2.012 HG :: 1.599 HD11 :: 1.037 HD12 :: 1.037 HD13 :: 1.037 HD21 :: 1.036 HD22 :: 1.036 HD23 :: 1.036 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 :: 118.084 Ave N Shift Values>> N :: 121.86(3.9) 1.Q12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 Q 0.22 K 0.21 R 0.08 E 0.04 I 0.03 M 0.01 C Shift Assignments>> C :: 178.402 CA :: 59.264 CB :: 28.019 CG :: 33.866 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 :: 7.986 HA :: 3.952 HB2 :: 2.146 HB3 :: 2.179 HG2 :: 2.469 HG3 :: 2.503 HE21 :: 7.408 HE22 :: 6.935 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 :: 116.291 NE2 :: 111.837 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.R13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 R 0.34 G 0.12 K 0.03 C Shift Assignments>> C :: 178.559 CA :: 59.663 CB :: 29.961 CG :: 28.308 CD :: 43.643 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 :: 7.256 HA :: 4.140 HB2 :: 1.809 HB3 :: 1.817 HG2 :: 1.713 HG3 :: 1.422 HD2 :: 3.222 HD3 :: 3.262 HE :: 7.480 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 :: 120.946 NE :: 84.358 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.Y14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.5 C 0.49 C Shift Assignments>> C :: 178.288 CA :: 57.820 CB :: 36.841 CD1 :: 131.829 CD2 :: 131.829 CE1 :: 117.688 CE2 :: 117.688 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 :: 8.515 HA :: 4.598 HB2 :: 3.027 HB3 :: 3.145 HD1 :: 6.831 HD2 :: 6.831 HE1 :: 6.805 HE2 :: 6.805 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 :: 120.228 Ave N Shift Values>> N :: 120.52(4.2) 1.R15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 G 0.28 R 0.15 HN Overlap>> 1.V19 1.V19 C Shift Assignments>> C :: 178.305 CA :: 59.921 CB :: 30.815 CG :: 25.582 CD :: 44.343 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 :: 9.278 HA :: 4.370 HB2 :: 1.944 HB3 :: 2.154 HG2 :: 2.386 HG3 :: 1.590 HD2 :: 3.260 HD3 :: 3.260 HE :: 8.891 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 :: 121.070 NE :: 85.011 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.T16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.97 C 0.02 C Shift Assignments>> C :: 177.505 CA :: 66.986 CB :: 68.981 CG2 :: 21.770 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.700 HA :: 3.898 HB :: 4.473 HG21 :: 1.349 HG22 :: 1.349 HG23 :: 1.349 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 114.519 Ave N Shift Values>> N :: 115.42(4.75) 1.E17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 E 0.36 I 0.11 M 0.04 K 0.03 Q 0.02 C Shift Assignments>> C :: 180.212 CA :: 59.568 CB :: 30.306 CG :: 36.426 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.619 HA :: 4.170 HB2 :: 2.317 HB3 :: 2.027 HG2 :: 2.744 HG3 :: 2.330 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.652 Ave N Shift Values>> N :: 120.67(3.48) 1.C18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.26 Y 0.2 K 0.18 C 0.12 I 0.1 L 0.06 R 0.03 D 0.02 C Shift Assignments>> C :: 176.436 CA :: 59.568 CB :: 41.522 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.045 HA :: 4.488 HB2 :: 3.329 HB3 :: 2.842 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 :: 119.918 Ave N Shift Values>> N :: 120.17(4.64) 1.V19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.76 C 0.23 HN Overlap>> 1.R15 1.R15 C Shift Assignments>> C :: 178.785 CA :: 67.126 CB :: 31.745 CG1 :: 21.374 CG2 :: 24.743 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 :: 9.253 HA :: 3.710 HB :: 2.357 HG11 :: 1.039 HG12 :: 1.039 HG13 :: 1.039 HG21 :: 1.158 HG22 :: 1.158 HG23 :: 1.158 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 :: 121.165 Ave N Shift Values>> N :: 121.14(4.54) 1.S20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 177.776 CA :: 61.103 CB :: 63.063 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.883 HA :: 4.420 HB2 :: 4.068 HB3 :: 4.068 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 112.300 Ave N Shift Values>> N :: 116.28(3.52) 1.S21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.482 CA :: 61.628 CB :: 63.119 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.537 HA :: 4.255 HB2 :: 4.022 HB3 :: 4.022 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 116.574 Ave N Shift Values>> N :: 116.28(3.52) 1.L22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.57 C 0.25 A 0.1 R 0.05 HN Overlap>> 1.H99 1.H99 C Shift Assignments>> C :: 176.476 CA :: 54.603 CB :: 41.743 CG :: 27.327 CD1 :: 25.682 CD2 :: 22.258 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 :: 7.932 HA :: 4.470 HB2 :: 1.900 HB3 :: 1.693 HG :: 1.877 HD11 :: 0.954 HD12 :: 0.954 HD13 :: 0.954 HD21 :: 0.866 HD22 :: 0.866 HD23 :: 0.866 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 :: 118.611 Ave N Shift Values>> N :: 121.86(3.9) 1.N23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.36 C 0.2 E 0.13 Y 0.08 M 0.08 F 0.05 D 0.03 K 0.01 C Shift Assignments>> C :: 174.941 CA :: 53.916 CB :: 36.957 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 :: 7.784 HA :: 4.416 HB2 :: 2.725 HB3 :: 3.044 HD21 :: 6.771 HD22 :: 7.520 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 118.781 ND2 :: 112.268 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.I24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.5 C 0.47 A 0.01 C Shift Assignments>> CA :: 58.356 CB :: 37.545 CG1 :: 28.364 CG2 :: 17.143 CD1 :: 12.849 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 :: 8.075 HA :: 4.049 HB :: 1.935 HG12 :: 1.432 HG13 :: 1.562 HG21 :: 0.837 HG22 :: 0.837 HG23 :: 0.837 HD11 :: 0.897 HD12 :: 0.897 HD13 :: 0.897 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 :: 120.439 Ave N Shift Values>> N :: 121.46(4.28) 1.P25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.58 C 0.41 C Shift Assignments>> C :: 177.997 CA :: 62.821 CB :: 33.191 CG :: 27.789 CD :: 51.440 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 :: 4.512 HB2 :: 2.213 HB3 :: 2.527 HG2 :: 2.075 HG3 :: 2.104 HD2 :: 4.077 HD3 :: 3.192 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.A26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.53 A 0.35 I 0.05 C 0.03 C Shift Assignments>> C :: 179.618 CA :: 55.623 CB :: 18.496 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.696 HA :: 3.941 HB1 :: 1.452 HB2 :: 1.452 HB3 :: 1.452 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.624 Ave N Shift Values>> N :: 123.23(3.54) 1.D27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.24 Y 0.23 D 0.15 C 0.12 L 0.1 N 0.07 I 0.04 C Shift Assignments>> C :: 179.295 CA :: 56.434 CB :: 39.674 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 :: 8.887 HA :: 4.195 HB2 :: 2.437 HB3 :: 2.532 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 :: 114.676 Ave N Shift Values>> N :: 120.65(3.86) 1.Y28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.62 C 0.37 C Shift Assignments>> C :: 176.151 CA :: 61.800 CB :: 38.002 CD1 :: 131.960 CD2 :: 131.960 CE1 :: 118.349 CE2 :: 118.349 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 :: 7.421 HA :: 3.448 HB2 :: 2.739 HB3 :: 1.963 HD1 :: 6.985 HD2 :: 6.985 HE1 :: 7.130 HE2 :: 7.130 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 :: 118.776 Ave N Shift Values>> N :: 120.52(4.2) 1.V29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.85 C 0.14 C Shift Assignments>> C :: 177.567 CA :: 66.846 CB :: 31.182 CG1 :: 21.502 CG2 :: 23.868 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 :: 6.832 HA :: 2.911 HB :: 2.091 HG11 :: 0.902 HG12 :: 0.902 HG13 :: 0.902 HG21 :: 0.889 HG22 :: 0.889 HG23 :: 0.889 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 :: 117.633 Ave N Shift Values>> N :: 121.14(4.54) 1.E30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.34 C 0.33 K 0.11 I 0.1 Q 0.08 M 0.01 C Shift Assignments>> C :: 179.103 CA :: 58.642 CB :: 29.264 CG :: 35.861 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 7.272 HA :: 3.830 HB2 :: 1.878 HB3 :: 1.953 HG2 :: 2.239 HG3 :: 2.281 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 114.563 Ave N Shift Values>> N :: 120.67(3.48) 1.K31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 K 0.3 R 0.17 C Shift Assignments>> CA :: 60.087 CB :: 31.022 CG :: 25.793 CD :: 29.876 CE :: 42.069 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 :: 6.737 HA :: 3.817 HB2 :: 1.682 HB3 :: 1.939 HG2 :: 1.167 HG3 :: 1.396 HD2 :: 1.013 HD3 :: 1.289 HE2 :: 2.660 HE3 :: 2.660 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 :: 119.156 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.F32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.28 C 0.24 Y 0.15 F 0.09 M 0.07 I 0.04 N 0.03 K 0.02 HN Overlap>> 1.E80 1.E80 C Shift Assignments>> C :: 180.412 CA :: 56.934 CB :: 36.791 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.325 HA :: 3.906 HB2 :: 3.099 HB3 :: 3.344 HD1 :: 6.791 HD2 :: 6.791 HE1 :: 6.812 HE2 :: 6.812 HZ :: 6.786 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 :: 120.870 Ave N Shift Values>> N :: 120.45(4.18) 1.K33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.63 K 0.36 HN Overlap>> 1.T93 1.N96 1.T93 1.N96 C Shift Assignments>> C :: 177.927 CA :: 59.258 CB :: 33.053 CG :: 26.041 CD :: 29.957 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 :: 7.849 HA :: 4.009 HB2 :: 1.920 HB3 :: 1.770 HG2 :: 1.718 HG3 :: 1.431 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 :: 116.178 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.45 C 0.35 R 0.16 G 0.02 C Shift Assignments>> C :: 175.338 CA :: 55.474 CB :: 32.233 CG :: 24.788 CD :: 29.395 CE :: 42.712 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 :: 7.502 HA :: 4.549 HB2 :: 1.889 HB3 :: 1.998 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 :: 117.787 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.W35 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 W 0.48 HN Overlap>> 1.K91 1.K91 C Shift Assignments>> C :: 173.828 CA :: 58.686 CB :: 25.474 CD1 :: 127.459 CE3 :: 120.488 CZ2 :: 114.227 CZ3 :: 121.585 CH2 :: 123.670 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 8.283 HA :: 3.694 HB2 :: 3.319 HB3 :: 3.863 HD1 :: 7.417 HE1 :: 10.294 HE3 :: 7.967 HZ2 :: 7.442 HZ3 :: 7.195 HH2 :: 7.107 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 119.245 NE1 :: 129.564 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) SRO Rule Breaks>> (HA > HB3 : 0.9964) 1.E36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.35 C 0.29 M 0.18 Q 0.1 K 0.05 C Shift Assignments>> C :: 173.187 CA :: 54.974 CB :: 30.616 CG :: 35.823 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 7.577 HA :: 4.348 HB2 :: 1.685 HB3 :: 1.704 HG2 :: 1.928 HG3 :: 2.143 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.285 Ave N Shift Values>> N :: 120.67(3.48) 1.F37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.5 F 0.35 C 0.14 C Shift Assignments>> CA :: 54.479 CB :: 40.067 CD1 :: 132.700 CD2 :: 132.700 CE1 :: 130.460 CE2 :: 130.460 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.102 HA :: 5.188 HB2 :: 3.104 HB3 :: 3.104 HD1 :: 7.127 HD2 :: 7.127 HE1 :: 6.581 HE2 :: 6.581 HZ :: 6.650 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 :: 119.303 Ave N Shift Values>> N :: 120.45(4.18) 1.P38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.68 C 0.31 C Shift Assignments>> C :: 175.735 CA :: 62.565 CB :: 32.169 CG :: 27.866 CD :: 50.481 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 :: 4.350 HB2 :: 1.942 HB3 :: 2.290 HG2 :: 1.703 HG3 :: 1.755 HD2 :: 3.829 HD3 :: 4.156 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.E39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 E 0.3 I 0.09 K 0.04 L 0.03 Q 0.02 C Shift Assignments>> C :: 174.688 CA :: 55.303 CB :: 27.481 CG :: 36.890 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.485 HA :: 3.973 HB2 :: 1.952 HB3 :: 1.998 HG2 :: 2.257 HG3 :: 2.286 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.594 Ave N Shift Values>> N :: 120.67(3.48) 1.D40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.3 L 0.27 R 0.11 G 0.07 N 0.07 K 0.05 C 0.05 F 0.03 Y 0.01 C Shift Assignments>> C :: 175.521 CA :: 51.475 CB :: 42.602 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 :: 7.950 HA :: 4.705 HB2 :: 2.711 HB3 :: 3.162 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 :: 122.172 Ave N Shift Values>> N :: 120.65(3.86) 1.D41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.3 Y 0.26 C 0.13 I 0.11 L 0.07 K 0.06 D 0.04 HN Overlap>> 1.K106 1.K106 C Shift Assignments>> C :: 178.493 CA :: 58.706 CB :: 40.551 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 :: 8.821 HA :: 4.413 HB2 :: 2.654 HB3 :: 2.741 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 :: 120.190 Ave N Shift Values>> N :: 120.65(3.86) 1.T42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.97 C 0.02 HN Overlap>> 1.L11 1.L11 C Shift Assignments>> C :: 176.121 CA :: 66.528 CB :: 68.715 CG2 :: 21.041 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.113 HA :: 3.867 HB :: 4.014 HG21 :: 0.614 HG22 :: 0.614 HG23 :: 0.614 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 118.030 Ave N Shift Values>> N :: 115.42(4.75) 1.T43 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 :: 177.160 CA :: 66.897 CB :: 68.722 CG2 :: 23.654 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.219 HA :: 3.943 HB :: 4.436 HG1 :: 5.231 HG21 :: 1.459 HG22 :: 1.459 HG23 :: 1.459 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 119.806 Ave N Shift Values>> N :: 115.42(4.75) 1.M44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.78 M 0.21 C Shift Assignments>> C :: 177.646 CA :: 61.264 CB :: 32.045 CG :: 31.334 CE :: 18.083 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 :: 8.711 HA :: 3.635 HB2 :: 1.970 HB3 :: 1.707 HG2 :: 1.317 HG3 :: 2.482 HE1 :: 1.539 HE2 :: 1.539 HE3 :: 1.539 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 :: 119.235 Ave N Shift Values>> N :: 120.09(3.57) 1.C45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.25 C 0.21 E 0.17 Y 0.11 M 0.08 F 0.07 D 0.02 K 0.01 I 0.01 C Shift Assignments>> C :: 177.512 CA :: 54.733 CB :: 37.011 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.289 HA :: 4.763 HB2 :: 3.144 HB3 :: 3.045 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 :: 113.581 Ave N Shift Values>> N :: 120.17(4.64) 1.Y46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.59 C 0.39 C Shift Assignments>> C :: 175.377 CA :: 62.436 CB :: 37.196 CD1 :: 132.259 CD2 :: 132.259 CE1 :: 118.173 CE2 :: 118.173 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 :: 7.832 HA :: 3.955 HB2 :: 3.058 HB3 :: 3.267 HD1 :: 6.356 HD2 :: 6.356 HE1 :: 6.445 HE2 :: 6.445 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 :: 126.093 Ave N Shift Values>> N :: 120.52(4.2) 1.I47 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.99 C Shift Assignments>> C :: 176.728 CA :: 60.915 CB :: 34.635 CG1 :: 27.196 CG2 :: 15.444 CD1 :: 7.839(S) 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 :: 7.979 HA :: 2.773 HB :: 1.811 HG12 :: 0.794 HG13 :: 1.337 HG21 :: -0.617(S) HG22 :: -0.617(S) HG23 :: -0.617(S) HD11 :: -0.466(S) HD12 :: -0.466(S) HD13 :: -0.466(S) 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 :: 119.923 Ave N Shift Values>> N :: 121.46(4.28) 1.K48 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 V 0.46 K 0.04 C Shift Assignments>> C :: 175.977 CA :: 60.750 CB :: 31.904 CG :: 22.679 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 :: 7.534 HA :: 2.946 HB2 :: 1.519 HB3 :: 1.930 HG2 :: 1.265 HG3 :: 1.265 HE2 :: 3.103 HE3 :: 3.103 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 :: 117.224 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) SRO Rule Breaks>> (HA > HE2 : 0.9935) (HA > HE3 : 0.9935) 1.C49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.28 Y 0.24 I 0.23 C 0.14 K 0.05 L 0.02 C Shift Assignments>> C :: 176.000 CA :: 60.365 CB :: 40.788 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.658 HA :: 4.127 HB2 :: 3.288 HB3 :: 3.408 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 :: 117.831 Ave N Shift Values>> N :: 120.17(4.64) 1.V50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.92 C 0.07 C Shift Assignments>> C :: 178.163 CA :: 67.390 CB :: 31.643 CG1 :: 22.636 CG2 :: 22.658 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 :: 8.021 HA :: 3.197 HB :: 1.565 HG11 :: 0.894 HG12 :: 0.894 HG13 :: 0.894 HG21 :: 0.395 HG22 :: 0.395 HG23 :: 0.395 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 :: 121.402 Ave N Shift Values>> N :: 121.14(4.54) 1.F51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.97 Y 0.01 C Shift Assignments>> C :: 179.705 CA :: 58.452 CB :: 37.270 CD1 :: 128.515 CD2 :: 128.515 CE1 :: 130.450 CE2 :: 130.450 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.635 HA :: 4.224 HB2 :: 3.087 HB3 :: 3.022 HD1 :: 6.734 HD2 :: 6.734 HE1 :: 6.833 HE2 :: 6.833 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 :: 118.862 Ave N Shift Values>> N :: 120.45(4.18) 1.N52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.25 Y 0.24 D 0.14 C 0.12 L 0.11 N 0.05 I 0.04 K 0.01 C Shift Assignments>> C :: 179.258 CA :: 56.715 CB :: 39.860 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 :: 9.533 HA :: 4.763 HB2 :: 3.002 HB3 :: 3.250 HD21 :: 7.163 HD22 :: 7.916 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 :: 121.013 ND2 :: 107.617 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.K53 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.74 K 0.25 C Shift Assignments>> C :: 177.923 CA :: 59.444 CB :: 31.307 CG :: 26.765 CD :: 28.676 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 :: 7.905 HA :: 3.717 HB2 :: 1.315 HB3 :: 0.412(S) HG2 :: 1.460 HG3 :: 1.460 HD2 :: 1.630 HD3 :: 1.630 HE2 :: 3.013 HE3 :: 3.013 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 :: 121.952 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.M54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.75 M 0.13 A 0.11 C Shift Assignments>> C :: 174.638 CA :: 57.084 CB :: 35.617 CG :: 34.567 CE :: 18.446 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 :: 7.831 HA :: 3.961 HB2 :: 1.712 HB3 :: 2.426 HG2 :: 2.607 HG3 :: 3.009 HE1 :: 1.997 HE2 :: 1.997 HE3 :: 1.997 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 :: 114.285 Ave N Shift Values>> N :: 120.09(3.57) 1.Q55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.43 Q 0.2 K 0.16 R 0.07 E 0.07 I 0.03 C Shift Assignments>> C :: 173.946 CA :: 57.177 CB :: 26.555 CG :: 34.724 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 :: 7.852 HA :: 4.021 HB2 :: 2.664 HB3 :: 2.353 HG2 :: 2.179 HG3 :: 2.328 HE21 :: 7.560 HE22 :: 6.671 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 :: 112.952 NE2 :: 111.544 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.54 A 0.23 C 0.2 G 0.02 C Shift Assignments>> C :: 176.236 CA :: 54.315 CB :: 42.340 CD1 :: 25.396 CD2 :: 21.717 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.323 HA :: 4.507 HB2 :: 1.070 HB3 :: 1.278 HG :: 1.584 HD11 :: 0.515 HD12 :: 0.515 HD13 :: 0.515 HD21 :: 0.615 HD22 :: 0.615 HD23 :: 0.615 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 :: 111.354 Ave N Shift Values>> N :: 121.86(3.9) 1.F57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.61 L 0.16 C 0.08 R 0.06 F 0.03 Y 0.02 C Shift Assignments>> C :: 172.110 CA :: 57.637 CB :: 45.054 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 7.034 HA :: 4.412 HB2 :: 2.948 HB3 :: 2.539 HD1 :: 6.722 HD2 :: 6.722 HE1 :: 7.052 HE2 :: 7.052 HZ :: 7.248 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 :: 118.384 Ave N Shift Values>> N :: 120.45(4.18) 1.D58 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.9 C 0.04 L 0.04 C Shift Assignments>> C :: 173.949 CA :: 52.115 CB :: 47.224(S) 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 :: 7.888 HA :: 4.792 HB2 :: 2.286 HB3 :: 2.407 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 :: 132.851 Ave N Shift Values>> N :: 120.65(3.86) 1.D59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.28 F 0.28 C 0.14 D 0.08 I 0.08 L 0.06 N 0.02 C Shift Assignments>> C :: 175.648 CA :: 57.468 CB :: 39.534 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 :: 8.643 HA :: 4.238 HB2 :: 2.670 HB3 :: 2.670 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 :: 124.990 Ave N Shift Values>> N :: 120.65(3.86) 1.T60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.96 C 0.03 C Shift Assignments>> C :: 175.708 CA :: 64.648 CB :: 69.204 CG2 :: 21.758 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.151 HA :: 4.480 HB :: 4.169 HG21 :: 1.221 HG22 :: 1.221 HG23 :: 1.221 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 112.253 Ave N Shift Values>> N :: 115.42(4.75) 1.E61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.38 C 0.34 M 0.13 Q 0.06 K 0.05 I 0.02 C Shift Assignments>> C :: 176.605 CA :: 57.051 CB :: 30.602 CG :: 36.047 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 9.140 HA :: 4.228 HB2 :: 1.591 HB3 :: 1.931 HG2 :: 2.094 HG3 :: 2.215 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 120.924 Ave N Shift Values>> N :: 120.67(3.48) 1.G62 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> R 0.31 L 0.31 K 0.09 D 0.08 F 0.06 Y 0.04 C 0.03 G 0.02 I 0.01 C Shift Assignments>> CA :: 42.894 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.238 HA2 :: 1.194(S) HA3 :: 3.203 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.358 Ave N Shift Values>> N :: 109.67(3.87) 1.P63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.64 C 0.34 C Shift Assignments>> C :: 176.108 CA :: 62.832 CB :: 32.053 CG :: 28.262 CD :: 49.394 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 :: 4.259 HB2 :: 1.517 HB3 :: 2.111 HG2 :: 2.071 HG3 :: 2.136 HD2 :: 2.790 HD3 :: 3.579 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.L64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.42 C 0.3 A 0.26 C Shift Assignments>> C :: 175.977 CA :: 52.865 CB :: 38.646 CG :: 25.794 CD1 :: 25.305 CD2 :: 22.675 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 :: 7.738 HA :: 4.335 HB2 :: 1.518 HB3 :: 1.388 HG :: 1.229 HD11 :: 0.559 HD12 :: 0.559 HD13 :: 0.559 HD21 :: 0.554 HD22 :: 0.554 HD23 :: 0.554 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 :: 126.293 Ave N Shift Values>> N :: 121.86(3.9) 1.V65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.94 C 0.05 C Shift Assignments>> C :: 176.418 CA :: 68.078 CB :: 31.882 CG1 :: 20.723 CG2 :: 23.026 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.636 HA :: 3.148 HB :: 1.903 HG11 :: 0.775 HG12 :: 0.775 HG13 :: 0.775 HG21 :: 0.882 HG22 :: 0.882 HG23 :: 0.882 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 :: 123.197 Ave N Shift Values>> N :: 121.14(4.54) 1.D66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.3 F 0.29 C 0.15 I 0.11 D 0.05 L 0.05 N 0.01 HN Overlap>> 1.V69 1.V69 C Shift Assignments>> C :: 178.495 CA :: 58.037 CB :: 39.524 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 :: 8.405 HA :: 4.116 HB2 :: 2.497 HB3 :: 2.524 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 :: 117.841 Ave N Shift Values>> N :: 120.65(3.86) 1.N67 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> E 0.25 C 0.23 M 0.13 N 0.13 Y 0.08 F 0.05 K 0.04 Q 0.02 I 0.01 C Shift Assignments>> CA :: 55.076 CB :: 36.387 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 :: 7.359 HA :: 3.437(S) HB2 :: 2.614 HB3 :: 1.976 HD21 :: 7.065 HD22 :: 8.181 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 :: 121.139 ND2 :: 110.014 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 R 0.24 L 0.22 G 0.03 HN Overlap>> 1.E9 1.E9 C Shift Assignments>> C :: 178.284 CA :: 58.636 CB :: 42.644 CG :: 27.496 CD1 :: 26.533 CD2 :: 26.484 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.335 HA :: 3.573 HB2 :: 2.068 HB3 :: 0.846 HG :: 1.533 HD11 :: 0.657 HD12 :: 0.657 HD13 :: 0.657 HD21 :: 0.653 HD22 :: 0.653 HD23 :: 0.653 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 :: 121.183 Ave N Shift Values>> N :: 121.86(3.9) 1.V69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.9 C 0.09 HN Overlap>> 1.D66 1.D66 C Shift Assignments>> C :: 177.272 CA :: 67.281 CB :: 31.249 CG1 :: 21.918 CG2 :: 23.309 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 :: 8.347 HA :: 3.265 HB :: 2.032 HG11 :: 0.885 HG12 :: 0.885 HG13 :: 0.885 HG21 :: 0.847 HG22 :: 0.847 HG23 :: 0.847 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 :: 117.927 Ave N Shift Values>> N :: 121.14(4.54) 1.H70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.35 C 0.34 H 0.3 C Shift Assignments>> C :: 177.773 CA :: 58.742 CB :: 29.829 CD2 :: 119.431 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 :: 7.736 HA :: 4.390 HB2 :: 3.118 HB3 :: 3.146 HD2 :: 7.050 HE1 :: 8.235 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 117.924 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.Q71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 K 0.28 Q 0.21 R 0.11 M 0.03 E 0.01 C Shift Assignments>> C :: 177.068 CA :: 58.555 CB :: 28.482 CG :: 32.958 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 :: 8.636 HA :: 4.212 HB2 :: 2.675 HB3 :: 2.131 HG2 :: 2.303 HG3 :: 2.131 HE21 :: 6.484 HE22 :: 7.496 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 :: 118.119 NE2 :: 109.784 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.43 C 0.31 L 0.19 R 0.04 C Shift Assignments>> C :: 178.105 CA :: 56.727 CB :: 45.188 CG :: 27.694 CD1 :: 26.809 CD2 :: 23.707 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.179 HA :: 4.251 HB2 :: 1.833 HB3 :: 1.299 HG :: 1.643 HD11 :: 0.418 HD12 :: 0.418 HD13 :: 0.418 HD21 :: 0.993 HD22 :: 0.993 HD23 :: 0.993 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 :: 114.666 Ave N Shift Values>> N :: 121.86(3.9) 1.A73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.78 M 0.18 C 0.01 C Shift Assignments>> C :: 177.240 CA :: 52.963 CB :: 18.590 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.628 HA :: 4.406 HB1 :: 1.401 HB2 :: 1.401 HB3 :: 1.401 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.668 Ave N Shift Values>> N :: 123.23(3.54) 1.H74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.36 W 0.34 C 0.29 C Shift Assignments>> C :: 175.701 CA :: 56.215 CB :: 28.131 CD2 :: 120.138 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 :: 8.257 HA :: 4.497 HB2 :: 3.222 HB3 :: 3.429 HD2 :: 7.337 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 :: 118.240 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.G75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 L 0.07 C 0.03 C Shift Assignments>> C :: 174.092 CA :: 45.692 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.842 HA2 :: 3.684 HA3 :: 4.125 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.590 Ave N Shift Values>> N :: 109.67(3.87) 1.R76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.51 C 0.33 K 0.08 G 0.05 C Shift Assignments>> C :: 174.745 CA :: 54.914 CB :: 31.849 CG :: 27.036 CD :: 43.164 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 :: 7.790 HA :: 4.487 HB2 :: 1.671 HB3 :: 1.868 HG2 :: 1.573 HG3 :: 1.595 HD2 :: 3.200 HD3 :: 3.200 HE :: 7.356 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 :: 120.149 NE :: 84.694 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.D77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.3 L 0.23 K 0.12 F 0.1 N 0.08 Y 0.07 C 0.05 R 0.01 C Shift Assignments>> C :: 176.588 CA :: 54.567 CB :: 41.211 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 :: 8.423 HA :: 4.520 HB2 :: 2.682 HB3 :: 2.773 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 :: 120.309 Ave N Shift Values>> N :: 120.65(3.86) 1.A78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.6 M 0.32 C 0.03 I 0.01 C Shift Assignments>> C :: 178.949 CA :: 54.695 CB :: 18.967 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.266 HA :: 3.931 HB1 :: 1.321 HB2 :: 1.321 HB3 :: 1.321 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.337 Ave N Shift Values>> N :: 123.23(3.54) 1.E79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 E 0.31 I 0.18 K 0.08 Q 0.04 C Shift Assignments>> C :: 178.976 CA :: 59.352 CB :: 28.932 CG :: 36.131 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.505 HA :: 4.068 HB2 :: 2.084 HB3 :: 2.084 HG2 :: 2.316 HG3 :: 2.334 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 119.478 Ave N Shift Values>> N :: 120.67(3.48) 1.E80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 E 0.34 I 0.18 K 0.06 Q 0.02 M 0.01 HN Overlap>> 1.F32 1.F32 C Shift Assignments>> C :: 179.322 CA :: 59.309 CB :: 29.301 CG :: 36.387 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.327 HA :: 4.138 HB2 :: 2.133 HB3 :: 2.133 HG2 :: 2.394 HG3 :: 2.277 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 120.759 Ave N Shift Values>> N :: 120.67(3.48) 1.V81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.81 C 0.18 C Shift Assignments>> C :: 177.399 CA :: 66.541 CB :: 31.692 CG1 :: 23.310 CG2 :: 23.335 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.630 HA :: 3.614 HB :: 2.124 HG11 :: 0.928 HG12 :: 0.928 HG13 :: 0.928 HG21 :: 1.022 HG22 :: 1.022 HG23 :: 1.022 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 :: 119.028 Ave N Shift Values>> N :: 121.14(4.54) 1.R82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 R 0.35 K 0.07 G 0.03 C Shift Assignments>> C :: 177.582 CA :: 60.774 CB :: 29.995 CG :: 27.537 CD :: 42.596 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 :: 8.579 HA :: 3.478 HB2 :: 1.830 HB3 :: 1.991 HG2 :: 1.215 HG3 :: 1.510 HD2 :: 3.346 HD3 :: 3.142 HE :: 7.772 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 :: 120.986 NE :: 83.666 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.T83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.97 C 0.02 C Shift Assignments>> C :: 176.644 CA :: 67.009 CB :: 68.838 CG2 :: 21.953 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.104 HA :: 3.806 HB :: 4.362 HG21 :: 1.253 HG22 :: 1.253 HG23 :: 1.253 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 114.082 Ave N Shift Values>> N :: 115.42(4.75) 1.E84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 E 0.34 I 0.1 K 0.09 Q 0.06 M 0.02 C Shift Assignments>> C :: 179.542 CA :: 58.959 CB :: 29.541 CG :: 35.893 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 7.536 HA :: 4.026 HB2 :: 2.255 HB3 :: 2.255 HG2 :: 2.446 HG3 :: 2.483 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 119.575 Ave N Shift Values>> N :: 120.67(3.48) 1.V85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.84 C 0.15 C Shift Assignments>> C :: 178.614 CA :: 67.002 CB :: 31.964 CG1 :: 22.694 CG2 :: 23.859 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 :: 8.657 HA :: 3.404 HB :: 2.105 HG11 :: 0.667 HG12 :: 0.667 HG13 :: 0.667 HG21 :: 0.571 HG22 :: 0.571 HG23 :: 0.571 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 :: 121.430 Ave N Shift Values>> N :: 121.14(4.54) 1.L86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.49 C 0.44 R 0.05 C Shift Assignments>> C :: 179.930 CA :: 58.087 CB :: 41.675 CG :: 27.284 CD1 :: 25.828 CD2 :: 22.932 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.535 HA :: 3.946 HB2 :: 1.926 HB3 :: 1.497 HG :: 1.774 HD11 :: 0.886 HD12 :: 0.886 HD13 :: 0.886 HD21 :: 0.914 HD22 :: 0.914 HD23 :: 0.914 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 117.733 Ave N Shift Values>> N :: 121.86(3.9) 1.K87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 K 0.34 R 0.2 C Shift Assignments>> C :: 178.275 CA :: 59.380 CB :: 33.275 CG :: 25.970 CD :: 29.736 CE :: 42.209 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 :: 7.361 HA :: 4.167 HB2 :: 1.986 HB3 :: 1.986 HG2 :: 1.864 HG3 :: 1.488 HD2 :: 1.724 HD3 :: 1.724 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 :: 117.215 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.C88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.34 N 0.33 L 0.13 F 0.06 C 0.06 Y 0.05 K 0.01 C Shift Assignments>> C :: 175.140 CA :: 52.684 CB :: 40.339 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.038 HA :: 5.197 HB2 :: 2.803 HB3 :: 3.716 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 :: 114.268 Ave N Shift Values>> N :: 120.17(4.64) 1.V89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.81 C 0.18 C Shift Assignments>> C :: 173.654 CA :: 64.493 CB :: 31.851 CG1 :: 21.855 CG2 :: 22.766 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.505 HA :: 3.900 HB :: 2.222 HG11 :: 0.992 HG12 :: 0.992 HG13 :: 0.992 HG21 :: 0.964 HG22 :: 0.964 HG23 :: 0.964 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 :: 125.093 Ave N Shift Values>> N :: 121.14(4.54) 1.D90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.29 D 0.28 R 0.13 G 0.07 K 0.05 N 0.05 C 0.05 F 0.03 Y 0.01 C Shift Assignments>> C :: 176.595 CA :: 51.838 CB :: 42.730 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 :: 8.374 HA :: 4.901 HB2 :: 3.213 HB3 :: 2.911 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 :: 129.266 Ave N Shift Values>> N :: 120.65(3.86) 1.K91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.51 C 0.34 R 0.12 HN Overlap>> 1.W35 1.W35 C Shift Assignments>> C :: 175.258 CA :: 55.182 CB :: 33.481 CG :: 25.312 CD :: 28.502 CE :: 42.025 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 :: 8.325 HA :: 4.561 HB2 :: 1.597 HB3 :: 1.671 HG2 :: 1.439 HG3 :: 1.472 HE2 :: 2.993 HE3 :: 2.993 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 :: 119.285 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.N92 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Anomalous N Shifts: Consistent PRTL>> C 0.31 P 0.22 M 0.18 N 0.09 Q 0.07 K 0.04 H 0.01 E 0.01 R 0.01 C Shift Assignments>> C :: 177.622 CA :: 50.707 CB :: 34.719 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 7.783 HA :: 3.141(S) HB2 :: 0.064(A) HB3 :: 2.340 HD21 :: 6.230 HD22 :: 7.408 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 :: 117.305 ND2 :: 107.437 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.T93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.94 C 0.05 HN Overlap>> 1.K33 1.K33 C Shift Assignments>> C :: 175.593 CA :: 65.000 CB :: 68.783 CG2 :: 22.337 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.885 HA :: 3.715 HB :: 4.080 HG21 :: 1.136 HG22 :: 1.136 HG23 :: 1.136 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 116.106 Ave N Shift Values>> N :: 115.42(4.75) 1.D94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.4 D 0.33 L 0.1 C 0.06 F 0.04 Y 0.03 C Shift Assignments>> C :: 175.373 CA :: 51.770 CB :: 40.306 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 :: 8.077 HA :: 4.845 HB2 :: 2.544 HB3 :: 3.118 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 :: 118.396 Ave N Shift Values>> N :: 120.65(3.86) 1.N95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.32 C 0.19 E 0.13 Y 0.11 F 0.08 M 0.06 D 0.04 L 0.01 K 0.01 I 0.01 C Shift Assignments>> C :: 173.361 CA :: 54.465 CB :: 37.255 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 :: 7.439 HA :: 4.006 HB2 :: 2.607 HB3 :: 2.979 HD21 :: 7.523 HD22 :: 6.773 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 :: 114.606 ND2 :: 112.627 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.N96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.54 D 0.17 C 0.08 F 0.06 Y 0.06 L 0.04 HN Overlap>> 1.K33 1.K33 C Shift Assignments>> C :: 174.878 CA :: 52.929 CB :: 38.826 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 :: 7.740 HA :: 4.693 HB2 :: 2.237 HB3 :: 2.742 HD21 :: 7.457 HD22 :: 6.941 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 :: 116.148 ND2 :: 114.448 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.A97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.5 A 0.38 I 0.04 C 0.04 V 0.01 C Shift Assignments>> C :: 179.269 CA :: 55.563 CB :: 18.612 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.269 HA :: 4.681 HB1 :: 1.856 HB2 :: 1.856 HB3 :: 1.856 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 128.430 Ave N Shift Values>> N :: 123.23(3.54) 1.C98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.26 Y 0.2 K 0.15 I 0.14 C 0.13 L 0.04 R 0.02 D 0.01 C Shift Assignments>> C :: 175.507 CA :: 60.136 CB :: 41.509 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.197 HA :: 4.138 HB2 :: 3.825 HB3 :: 2.376 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 :: 113.881 Ave N Shift Values>> N :: 120.17(4.64) 1.H99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.36 H 0.35 C 0.28 HN Overlap>> 1.L22 1.L22 C Shift Assignments>> C :: 177.169 CA :: 56.742 CB :: 28.435 CD2 :: 119.630 CE1 :: 136.476 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 :: 7.865 HA :: 4.774 HB2 :: 3.346 HB3 :: 3.896 HD2 :: 6.909 HE1 :: 8.458 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 :: 118.575 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.W100 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 W 0.45 C Shift Assignments>> C :: 179.120 CA :: 57.808 CB :: 31.557 CD1 :: 126.156 CE3 :: 121.180 CZ2 :: 114.165 CZ3 :: 122.507 CH2 :: 125.733 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 8.730 HA :: 4.707 HB2 :: 3.450 HB3 :: 3.854 HD1 :: 7.473 HE1 :: 9.709 HE3 :: 7.459 HZ2 :: 7.713 HZ3 :: 6.954 HH2 :: 6.972 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 121.118 NE1 :: 128.998 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.A101 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> M 0.76 A 0.2 I 0.02 C 0.01 C Shift Assignments>> C :: 179.706 CA :: 54.704 CB :: 15.807 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.924 HA :: 3.302 HB1 :: 0.150(S) HB2 :: 0.150(S) HB3 :: 0.150(S) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.858 Ave N Shift Values>> N :: 123.23(3.54) 1.F102 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.76 C 0.23 C Shift Assignments>> C :: 176.044 CA :: 62.095 CB :: 40.164 CD1 :: 131.986 CD2 :: 131.986 CE1 :: 131.314 CE2 :: 131.314 CZ :: 130.236 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 7.912 HA :: 3.906 HB2 :: 2.925 HB3 :: 3.144 HD1 :: 7.085 HD2 :: 7.085 HE1 :: 7.208 HE2 :: 7.208 HZ :: 7.478 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 :: 116.450 Ave N Shift Values>> N :: 120.45(4.18) 1.R103 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.57 R 0.23 G 0.13 K 0.06 C Shift Assignments>> C :: 180.216 CA :: 60.817 CB :: 30.650 CG :: 28.788 CD :: 43.513 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 :: 8.844 HA :: 4.033 HB2 :: 2.162 HB3 :: 2.196 HG2 :: 2.008 HG3 :: 1.648 HD2 :: 3.356 HD3 :: 3.402 HE :: 9.414 HH12 :: 6.591 HH21 :: 6.591 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 :: 119.732 NE :: 87.035 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.G104 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.47 P 0.22 A 0.1 C 0.1 N 0.03 L 0.02 D 0.01 C Shift Assignments>> C :: 175.325 CA :: 48.040 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.571 HA2 :: 3.973 HA3 :: 4.334 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.715 Ave N Shift Values>> N :: 109.67(3.87) 1.F105 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.47 Y 0.29 C 0.22 C Shift Assignments>> C :: 176.283 CA :: 60.580 CB :: 39.023 CD1 :: 131.254 CD2 :: 131.254 CE1 :: 130.241 CE2 :: 130.241 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 7.416 HA :: 4.378 HB2 :: 3.065 HB3 :: 2.888 HD1 :: 6.823 HD2 :: 6.823 HE1 :: 6.701 HE2 :: 6.701 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 :: 121.868 Ave N Shift Values>> N :: 120.45(4.18) 1.K106 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 K 0.47 HN Overlap>> 1.D41 1.D41 C Shift Assignments>> C :: 178.687 CA :: 58.878 CB :: 31.874 CG :: 24.542 CD :: 28.963 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 :: 8.846 HA :: 3.382 HB2 :: 1.421 HB3 :: 1.644 HG2 :: 1.090 HG3 :: 1.263 HD2 :: 1.642 HD3 :: 1.642 HE2 :: 2.995 HE3 :: 2.995 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 :: 120.136 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.C107 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 E 0.21 I 0.16 Y 0.14 F 0.08 M 0.03 V 0.02 K 0.02 C Shift Assignments>> C :: 176.486 CA :: 59.427 CB :: 36.552 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.015 HA :: 4.241 HB2 :: 3.369 HB3 :: 3.613 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 :: 117.495 Ave N Shift Values>> N :: 120.17(4.64) 1.F108 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.79 C 0.19 G 0.01 C Shift Assignments>> C :: 177.451 CA :: 62.245 CB :: 41.804 CD1 :: 131.579 CD2 :: 131.579 CE1 :: 132.042 CE2 :: 132.042 CZ :: 129.015 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.606 HA :: 4.240 HB2 :: 3.264 HB3 :: 2.948 HD1 :: 7.020 HD2 :: 7.020 HE1 :: 7.037 HE2 :: 7.037 HZ :: 6.978 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 123.179 Ave N Shift Values>> N :: 120.45(4.18) 1.Q109 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 Q 0.27 K 0.27 R 0.06 E 0.05 M 0.02 I 0.01 C Shift Assignments>> C :: 175.569 CA :: 57.965 CB :: 28.616 CG :: 33.697 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 :: 8.668 HA :: 3.610 HB2 :: 2.058 HB3 :: 1.635 HG2 :: 2.218 HG3 :: 1.815 HE21 :: 6.479 HE22 :: 6.075 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 :: 116.099 NE2 :: 108.312 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.K110 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.55 K 0.44 C Shift Assignments>> C :: 177.405 CA :: 59.918 CB :: 32.081 CG :: 24.510 CD :: 28.897 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 :: 6.972 HA :: 3.890 HB2 :: 1.848 HB3 :: 1.891 HG2 :: 1.404 HG3 :: 1.522 HE2 :: 3.005 HE3 :: 3.005 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 :: 118.717 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.N111 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.37 N 0.22 L 0.17 F 0.06 C 0.05 Y 0.04 K 0.04 C Shift Assignments>> C :: 176.147 CA :: 52.917 CB :: 40.847 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 :: 7.395 HA :: 5.077 HB2 :: 2.527 HB3 :: 2.765 HD21 :: 6.921 HD22 :: 7.822 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 :: 109.757 ND2 :: 114.375 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.N112 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> D 0.35 N 0.28 L 0.15 F 0.06 C 0.05 Y 0.05 K 0.02 C Shift Assignments>> C :: 175.141 CA :: 52.908 CB :: 40.508 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 :: 7.321 HA :: 5.159 HB2 :: 1.445(S) HB3 :: 2.301 HD21 :: 7.205 HD22 :: 6.167 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 :: 115.375 ND2 :: 117.080 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L113 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.59 L 0.39 HN Overlap>> 1.V5 1.V5 C Shift Assignments>> C :: 178.358 CA :: 59.328 CB :: 40.948 CG :: 26.748 CD1 :: 23.365 CD2 :: 25.643 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 :: 7.922 HA :: 3.959 HB2 :: 1.981 HB3 :: 1.807 HG :: 1.377 HD11 :: 0.908 HD12 :: 0.908 HD13 :: 0.908 HD21 :: 0.914 HD22 :: 0.914 HD23 :: 0.914 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 :: 122.931 Ave N Shift Values>> N :: 121.86(3.9) 1.S114 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.868 CA :: 61.968 CB :: 61.936 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.844 HA :: 3.962 HB2 :: 3.849 HB3 :: 3.849 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 112.274 Ave N Shift Values>> N :: 116.28(3.52) 1.L115 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.52 C 0.4 G 0.04 K 0.02 C Shift Assignments>> C :: 179.646 CA :: 57.756 CB :: 42.802 CD1 :: 24.093 CD2 :: 25.782 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 :: 7.288 HA :: 4.206 HB2 :: 1.863 HB3 :: 1.877 HD11 :: 1.025 HD12 :: 1.025 HD13 :: 1.025 HD21 :: 1.037 HD22 :: 1.037 HD23 :: 1.037 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 :: 123.548 Ave N Shift Values>> N :: 121.86(3.9) 1.I116 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.9 C 0.09 C Shift Assignments>> C :: 179.314 CA :: 66.063 CB :: 39.019 CG1 :: 27.658 CG2 :: 18.571 CD1 :: 15.219 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 :: 7.717 HA :: 3.497 HB :: 2.224 HG12 :: 1.146 HG13 :: 2.099 HG21 :: 1.151 HG22 :: 1.151 HG23 :: 1.151 HD11 :: 1.149 HD12 :: 1.149 HD13 :: 1.149 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 118.889 Ave N Shift Values>> N :: 121.46(4.28) 1.K117 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.56 K 0.4 R 0.03 C Shift Assignments>> C :: 178.805 CA :: 60.099 CB :: 32.506 CG :: 25.579 CD :: 29.451 CE :: 41.136 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 :: 8.044 HA :: 3.786 HB2 :: 1.652 HB3 :: 1.699 HG2 :: 0.635 HG3 :: 1.113 HD2 :: 1.216 HD3 :: 1.216 HE2 :: 1.944(S) HE3 :: 2.110(S) 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 :: 117.321 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A118 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.63 M 0.32 C 0.02 I 0.01 C Shift Assignments>> C :: 180.107 CA :: 54.060 CB :: 18.466 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.971 HA :: 4.179 HB1 :: 1.501 HB2 :: 1.501 HB3 :: 1.501 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 118.861 Ave N Shift Values>> N :: 123.23(3.54) 1.S119 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.98 T 0.01 C Shift Assignments>> C :: 175.183 CA :: 61.741 CB :: 64.296 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.812 HA :: 4.268 HB2 :: 4.404 HB3 :: 4.678 HG :: 5.259 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 114.087 Ave N Shift Values>> N :: 116.28(3.52) 1.I120 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.62 C 0.37 C Shift Assignments>> C :: 175.155 CA :: 60.308 CB :: 38.453 CG1 :: 25.872 CG2 :: 17.699 CD1 :: 14.645 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 :: 6.869 HA :: 4.835 HB :: 2.040 HG12 :: 1.456 HG13 :: 1.456 HG21 :: 0.909 HG22 :: 0.909 HG23 :: 0.909 HD11 :: 1.030 HD12 :: 1.030 HD13 :: 1.030 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 :: 112.678 Ave N Shift Values>> N :: 121.46(4.28) 1.K121 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.48 C 0.42 R 0.07 C Shift Assignments>> C :: 176.253 CA :: 56.579 CB :: 33.241 CG :: 24.700 CD :: 29.086 CE :: 41.867 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 :: 7.497 HA :: 4.383 HB2 :: 1.870 HB3 :: 1.923 HG2 :: 1.506 HG3 :: 1.506 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 :: 123.268 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K122 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.48 C 0.4 R 0.09 G 0.01 C Shift Assignments>> C :: 175.386 CA :: 56.437 CB :: 33.548 CG :: 24.709 CD :: 29.114 CE :: 42.247 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 :: 8.648 HA :: 4.425 HB2 :: 1.780 HB3 :: 1.908 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 :: 125.113 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D123 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.25 K 0.21 D 0.15 R 0.13 F 0.1 Y 0.06 C 0.05 N 0.01 C Shift Assignments>> CA :: 55.873 CB :: 42.213 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 :: 8.143 HA :: 4.401 HB2 :: 2.688 HB3 :: 2.611 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 :: 128.208 Ave N Shift Values>> N :: 120.65(3.86) 2.ACD1 Overall Status: Residue type ACD not supported. ########################################################################### Overall Results: #Consistent: 112 #Clerical: 0 #Suspicious: 10 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 122 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 121 #Suspicious: 2 C Shift Results: #Consistent: 535 #Duplicate: 0 #Unknown: 0 #Suspicious: 2 #Anomalous: 0 H Shift Results: #Consistent: 837 #Duplicate: 0 #Unknown: 0 #Suspicious: 16 #Anomalous: 1 N Shift Results: #Consistent: 137 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.W35 SRO Rule Break>> HA > HB3 : 0.996420047732697 1.I47 CD1 = 7.839(S), Expected = 13.43, Std = 1.6700, ChiSquare = 8.1425e-04 1.I47 HG21 = -0.617(S), Expected = 0.77, Std = 0.2700, ChiSquare = 2.7910e-07 1.I47 HG22 = -0.617(S), Expected = 0.77, Std = 0.2700, ChiSquare = 2.7910e-07 1.I47 HG23 = -0.617(S), Expected = 0.77, Std = 0.2700, ChiSquare = 2.7910e-07 1.I47 HD11 = -0.466(S), Expected = 0.68, Std = 0.2900, ChiSquare = 7.7590e-05 1.I47 HD12 = -0.466(S), Expected = 0.68, Std = 0.2900, ChiSquare = 7.7590e-05 1.I47 HD13 = -0.466(S), Expected = 0.68, Std = 0.2900, ChiSquare = 7.7590e-05 1.K48 SRO Rule Break>> HA > HE2 : 0.99351606248158 1.K48 SRO Rule Break>> HA > HE3 : 0.993548387096774 1.K53 HB3 = 0.412(S), Expected = 1.74, Std = 0.2700, ChiSquare = 8.7202e-07 1.D58 CB = 47.224(S), Expected = 40.88, Std = 1.6200, ChiSquare = 9.0012e-05 1.G62 HA2 = 1.194(S), Expected = 3.97, Std = 0.3700, ChiSquare = 6.2515e-14 1.N67 HA = 3.437(S), Expected = 4.67, Std = 0.3600, ChiSquare = 6.1480e-04 1.N92 HA = 3.141(S), Expected = 4.67, Std = 0.3600, ChiSquare = 2.1644e-05 1.N92 HB2 = 0.064(A), Expected = 2.81, Std = 0.3100, ChiSquare = 8.1416e-19 1.A101 HB1 = 0.150(S), Expected = 1.35, Std = 0.2600, ChiSquare = 3.9237e-06 1.A101 HB2 = 0.150(S), Expected = 1.35, Std = 0.2600, ChiSquare = 3.9237e-06 1.A101 HB3 = 0.150(S), Expected = 1.35, Std = 0.2600, ChiSquare = 3.9237e-06 1.N112 HB2 = 1.445(S), Expected = 2.81, Std = 0.3100, ChiSquare = 1.0665e-05 1.K117 HE2 = 1.944(S), Expected = 2.92, Std = 0.1900, ChiSquare = 2.7939e-07 1.K117 HE3 = 2.110(S), Expected = 2.91, Std = 0.2000, ChiSquare = 6.3342e-05