Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.S1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> C :: 175.483 CA :: 59.160 CB :: 63.700 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> HA :: 4.436 HB2 :: 3.973 HB3 :: 3.904 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.Q2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.27 Q 0.25 K 0.24 E 0.14 R 0.05 I 0.02 C Shift Assignments>> C :: 177.270 CA :: 58.220 CB :: 28.650 CG :: 34.090 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 :: 8.786 HA :: 4.005 HB2 :: 2.021 HB3 :: 1.985 HG2 :: 2.315 HG3 :: 2.315 HE21 :: 7.459 HE22 :: 6.808 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 :: 121.993 NE2 :: 111.403 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.E3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 E 0.33 I 0.23 K 0.05 Q 0.01 C Shift Assignments>> C :: 178.287 CA :: 59.490 CB :: 29.506 CG :: 36.564 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 :: 8.430 HA :: 4.007 HB2 :: 2.019 HB3 :: 1.928 HG2 :: 2.278 HG3 :: 2.209 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 :: 120.195 Ave N Shift Values>> N :: 120.68(3.68) 1.S4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 177.369 CA :: 61.044 CB :: 62.950 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.209 HA :: 4.272 HB2 :: 3.985 HB3 :: 3.922 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 :: 115.524 Ave N Shift Values>> N :: 116.3(3.95) 1.I5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.91 C 0.08 HN Overlap>> 1.K13 1.K13 C Shift Assignments>> C :: 177.778 CA :: 65.710 CB :: 37.800 CG1 :: 29.526 CG2 :: 19.070 CD1 :: 14.240 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 :: 8.080 HA :: 3.530 HB :: 1.777 HG12 :: 1.837 HG13 :: 0.624 HG21 :: 0.769 HG22 :: 0.769 HG23 :: 0.769 HD11 :: 0.745 HD12 :: 0.745 HD13 :: 0.745 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 :: 124.148 Ave N Shift Values>> N :: 121.6(4.72) 1.Q6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 R 0.24 K 0.19 Q 0.13 P 0.03 E 0.01 I 0.01 C Shift Assignments>> C :: 179.726 CA :: 59.190 CB :: 27.060 CG :: 32.550 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 :: 8.374 HA :: 4.125 HB2 :: 2.023 HB3 :: 2.023 HG2 :: 2.462 HG3 :: 2.401 HE21 :: 7.312 HE22 :: 6.842 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 :: 118.257 NE2 :: 109.743 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.N7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 Y 0.21 F 0.15 N 0.12 E 0.09 D 0.07 I 0.04 L 0.02 C Shift Assignments>> C :: 177.257 CA :: 56.020 CB :: 38.126 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.456 HA :: 4.446 HB2 :: 2.853 HB3 :: 2.772 HD21 :: 7.636 HD22 :: 6.933 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 :: 118.597 ND2 :: 112.298 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.K8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.39 C 0.37 R 0.21 G 0.01 C Shift Assignments>> C :: 179.143 CA :: 59.126 CB :: 32.070 CG :: 25.244 CD :: 29.350 CE :: 42.340 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.732 HA :: 4.129 HB2 :: 2.120 HB3 :: 1.910 HG2 :: 1.738 HG3 :: 1.410 HD2 :: 1.803 HD3 :: 1.619 HE2 :: 2.974 HE3 :: 2.903 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 :: 122.381 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.I9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.94 C 0.05 C Shift Assignments>> C :: 177.406 CA :: 66.430 CB :: 37.980 CG1 :: 29.950 CG2 :: 16.570 CD1 :: 14.880 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 :: 8.452 HA :: 3.480 HB :: 2.039 HG12 :: 2.088 HG13 :: 0.840 HG21 :: 0.883 HG22 :: 0.883 HG23 :: 0.883 HD11 :: 0.878 HD12 :: 0.878 HD13 :: 0.878 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 :: 119.950 Ave N Shift Values>> N :: 121.6(4.72) 1.S10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.327 CA :: 61.990 CB :: 62.790 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.924 HA :: 3.983 HB2 :: 4.022 HB3 :: 4.022 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 :: 113.568 Ave N Shift Values>> N :: 116.3(3.95) 1.Q11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 Q 0.26 K 0.22 E 0.17 R 0.03 I 0.01 C Shift Assignments>> C :: 178.088 CA :: 57.900 CB :: 29.790 CG :: 33.960 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 :: 7.832 HA :: 4.238 HB2 :: 2.226 HB3 :: 2.226 HG2 :: 2.557 HG3 :: 2.424 HE21 :: 7.344 HE22 :: 6.753 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 :: 117.487 NE2 :: 111.370 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.C12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.27 C 0.18 E 0.11 R 0.08 K 0.08 H 0.07 Q 0.06 V 0.06 P 0.02 C Shift Assignments>> C :: 175.446 CA :: 60.654 CB :: 29.310 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.920 HA :: 4.657 HB2 :: 3.033 HB3 :: 2.719 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 :: 114.221 Ave N Shift Values>> N :: 119.95(4.79) 1.K13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 K 0.39 R 0.11 G 0.01 HN Overlap>> 1.I5 1.I5 C Shift Assignments>> C :: 174.800 CA :: 56.394 CB :: 32.770 CG :: 23.500 CD :: 30.240 CE :: 42.040 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 :: 8.029 HA :: 5.069 HB2 :: 1.716 HB3 :: 1.552 HG2 :: 1.623 HG3 :: 1.083 HD2 :: 1.489 HD3 :: 1.370 HE2 :: 2.933 HE3 :: 2.933 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 :: 124.129 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.F14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.35 F 0.34 C 0.29 C Shift Assignments>> C :: 173.560 CA :: 55.470 CB :: 41.760 CD1 :: 133.364 CE1 :: 130.082 CZ :: 129.897 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 :: 8.737 HA :: 5.059 HB2 :: 2.932 HB3 :: 2.710 HD1 :: 6.994 HD2 :: 6.994 HE1 :: 6.783 HE2 :: 6.783 HZ :: 6.274 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 118.661 Ave N Shift Values>> N :: 120.69(4.18) 1.S15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.795 CA :: 58.610 CB :: 62.690 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.826 HA :: 4.602 HB2 :: 3.834 HB3 :: 3.745 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 :: 117.781 Ave N Shift Values>> N :: 116.3(3.95) 1.V16 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 :: 174.987 CA :: 63.580 CB :: 31.410 CG1 :: 21.240 CG2 :: 21.770 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 :: 7.784 HA :: 3.370 HB :: 1.936 HG11 :: 0.577 HG12 :: 0.577 HG13 :: 0.577 HG21 :: 0.195 HG22 :: 0.195 HG23 :: 0.195 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 :: 129.075 Ave N Shift Values>> N :: 121.02(4.96) 1.C17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.17 K 0.16 R 0.15 H 0.15 C 0.12 L 0.11 E 0.08 I 0.01 C Shift Assignments>> CA :: 55.260 CB :: 28.210 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.536 HA :: 5.011 HB2 :: 2.921 HB3 :: 2.853 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 :: 130.045 Ave N Shift Values>> N :: 119.95(4.79) 1.P18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.72 C 0.27 C Shift Assignments>> C :: 178.188 CA :: 65.940 CB :: 32.000 CG :: 27.520 CD :: 51.210 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 :: 3.991 HB2 :: 2.135 HB3 :: 2.003 HG2 :: 2.175 HG3 :: 1.710 HD2 :: 4.052 HD3 :: 3.579 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.E19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 E 0.31 I 0.23 K 0.07 Q 0.02 C Shift Assignments>> C :: 178.721 CA :: 59.300 CB :: 28.920 CG :: 36.440 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 :: 9.260 HA :: 4.119 HB2 :: 2.019 HB3 :: 2.019 HG2 :: 2.266 HG3 :: 2.266 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 :: 118.270 Ave N Shift Values>> N :: 120.68(3.68) 1.R20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.4 C 0.36 K 0.16 G 0.06 C Shift Assignments>> C :: 177.977 CA :: 57.350 CB :: 30.820 CG :: 27.970 CD :: 43.326 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 :: 7.672 HA :: 4.331 HB2 :: 2.039 HB3 :: 1.916 HG2 :: 1.774 HG3 :: 1.679 HD2 :: 3.255 HD3 :: 3.255 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 :: 118.357 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.L21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.36 C 0.28 G 0.19 R 0.13 A 0.02 C Shift Assignments>> C :: 176.562 CA :: 56.096 CB :: 44.016 CG :: 26.920 CD1 :: 26.916 CD2 :: 22.644 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 7.601 HA :: 4.380 HB2 :: 1.969 HB3 :: 1.809 HG :: 1.866 HD11 :: 0.937 HD12 :: 0.937 HD13 :: 0.937 HD21 :: 1.087 HD22 :: 1.087 HD23 :: 1.087 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 118.626 Ave N Shift Values>> N :: 121.98(4.07) 1.Q22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 Q 0.25 K 0.17 R 0.08 E 0.08 I 0.02 C Shift Assignments>> C :: 173.336 CA :: 56.510 CB :: 26.800 CG :: 34.310 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 :: 7.750 HA :: 3.870 HB2 :: 2.126 HB3 :: 2.126 HG2 :: 2.250 HG3 :: 2.250 HE21 :: 7.560 HE22 :: 6.794 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 :: 113.926 NE2 :: 112.384 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.C23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.24 H 0.23 Q 0.14 R 0.14 K 0.11 E 0.07 P 0.02 L 0.01 C Shift Assignments>> CA :: 52.650 CB :: 29.750 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.407 HA :: 4.469 HB2 :: 1.807 HB3 :: 1.510 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 :: 112.681 Ave N Shift Values>> N :: 119.95(4.79) 1.P24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.7 C 0.29 C Shift Assignments>> C :: 178.175 CA :: 62.040 CB :: 31.920 CG :: 27.504 CD :: 50.760 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 :: 4.408 HB2 :: 2.298 HB3 :: 1.791 HG2 :: 1.845 HG3 :: 1.795 HD2 :: 3.120 HD3 :: 2.379 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.L25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 C 0.41 R 0.01 C Shift Assignments>> C :: 179.950 CA :: 57.674 CB :: 40.690 CG :: 26.970 CD1 :: 24.740 CD2 :: 23.160 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 :: 8.593 HA :: 3.765 HB2 :: 1.607 HB3 :: 1.416 HG :: 1.663 HD11 :: 0.868 HD12 :: 0.868 HD13 :: 0.868 HD21 :: 0.802 HD22 :: 0.802 HD23 :: 0.802 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 :: 123.729 Ave N Shift Values>> N :: 121.98(4.07) 1.E26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 E 0.28 I 0.27 K 0.07 Q 0.01 C Shift Assignments>> C :: 177.505 CA :: 59.410 CB :: 28.460 CG :: 36.490 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 :: 9.108 HA :: 3.876 HB2 :: 1.926 HB3 :: 1.926 HG2 :: 2.298 HG3 :: 2.187 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 :: 116.817 Ave N Shift Values>> N :: 120.68(3.68) 1.A27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.9 C 0.04 L 0.03 C Shift Assignments>> C :: 177.046 CA :: 52.970 CB :: 19.916 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.360 HA :: 4.408 HB1 :: 1.451 HB2 :: 1.451 HB3 :: 1.451 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 118.966 Ave N Shift Values>> N :: 123.23(3.7) 1.I28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.58 I 0.41 C Shift Assignments>> C :: 172.641 CA :: 59.980 CB :: 37.350 CG1 :: 26.480 CG2 :: 20.230 CD1 :: 14.580 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 7.168 HA :: 4.432 HB :: 2.009 HG12 :: 1.354 HG13 :: 0.949 HG21 :: 0.858 HG22 :: 0.858 HG23 :: 0.858 HD11 :: 0.563 HD12 :: 0.563 HD13 :: 0.563 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 :: 108.913 Ave N Shift Values>> N :: 121.6(4.72) 1.Q29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.31 C 0.27 K 0.24 E 0.12 R 0.03 C Shift Assignments>> C :: 175.049 CA :: 54.596 CB :: 29.570 CG :: 33.960 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 6.562 HA :: 3.922 HB2 :: 1.698 HB3 :: 1.603 HG2 :: 2.001 HG3 :: 1.912 HE21 :: 7.279 HE22 :: 6.718 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 :: 116.455 NE2 :: 111.760 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.C30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.18 R 0.17 C 0.16 H 0.15 Q 0.14 K 0.1 I 0.04 V 0.02 C Shift Assignments>> CA :: 57.810 CB :: 30.200 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.138 HA :: 4.580 HB2 :: 3.530 HB3 :: 2.537 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 :: 134.136 Ave N Shift Values>> N :: 119.95(4.79) 1.P31 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 :: 177.431 CA :: 64.060 CB :: 32.776 CG :: 27.470 CD :: 51.060 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 :: 4.424 HB2 :: 2.383 HB3 :: 1.789 HG2 :: 1.710 HG3 :: 1.530 HD2 :: 3.809 HD3 :: 3.700 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.I32 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Anomalous N Shifts: Consistent PRTL>> I 0.89 C 0.1 C Shift Assignments>> C :: 178.485 CA :: 64.060 CB :: 39.340 CG1 :: 27.100 CG2 :: 17.594 CD1 :: 14.730 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 :: 11.318(A) HA :: 4.038 HB :: 2.304 HG12 :: 1.863 HG13 :: 1.083 HG21 :: 0.866 HG22 :: 0.866 HG23 :: 0.866 HD11 :: 0.852 HD12 :: 0.852 HD13 :: 0.852 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 :: 124.500 Ave N Shift Values>> N :: 121.6(4.72) 1.T33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.92 C 0.07 C Shift Assignments>> C :: 175.793 CA :: 62.990 CB :: 70.300 CG2 :: 22.606 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 9.928 HA :: 4.048 HB :: 4.283 HG21 :: 1.287 HG22 :: 1.287 HG23 :: 1.287 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 :: 115.136 Ave N Shift Values>> N :: 115.7(5.05) 1.L34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.63 L 0.33 A 0.02 C Shift Assignments>> C :: 175.495 CA :: 56.290 CB :: 38.500 CG :: 27.020 CD1 :: 25.340 CD2 :: 22.860 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 :: 8.439 HA :: 3.912 HB2 :: 2.064 HB3 :: 1.530 HG :: 1.346 HD11 :: 0.824 HD12 :: 0.824 HD13 :: 0.824 HD21 :: 0.753 HD22 :: 0.753 HD23 :: 0.753 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 :: 117.230 Ave N Shift Values>> N :: 121.98(4.07) 1.E35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.85 E 0.12 Q 0.01 C Shift Assignments>> C :: 174.838 CA :: 53.780 CB :: 33.710 CG :: 35.866 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 :: 7.816 HA :: 4.634 HB2 :: 1.912 HB3 :: 1.578 HG2 :: 2.128 HG3 :: 2.128 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 :: 116.577 Ave N Shift Values>> N :: 120.68(3.68) 1.Q36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 Q 0.3 K 0.25 R 0.05 E 0.04 C Shift Assignments>> CA :: 53.350 CB :: 29.950 CG :: 33.170 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 :: 8.532 HA :: 4.958 HB2 :: 2.015 HB3 :: 1.819 HG2 :: 2.100 HG3 :: 1.993 HE21 :: 7.592 HE22 :: 6.548 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 :: 123.034 NE2 :: 111.174 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.P37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.68 C 0.3 C Shift Assignments>> C :: 176.314 CA :: 62.816 CB :: 33.070 CG :: 27.470 CD :: 51.650 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 :: 4.458 HB2 :: 2.460 HB3 :: 1.358 HG2 :: 1.643 HG3 :: 1.508 HD2 :: 4.372 HD3 :: 3.482 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.E38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.39 C 0.38 I 0.17 K 0.03 C Shift Assignments>> C :: 177.877 CA :: 58.730 CB :: 30.340 CG :: 36.910 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 :: 8.626 HA :: 4.274 HB2 :: 1.991 HB3 :: 1.950 HG2 :: 2.355 HG3 :: 2.151 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 :: 120.691 Ave N Shift Values>> N :: 120.68(3.68) 1.K39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.5 C 0.34 R 0.12 G 0.01 C Shift Assignments>> C :: 175.446 CA :: 53.670 CB :: 33.630 CG :: 24.670 CD :: 29.060 CE :: 42.140 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.861 HA :: 4.889 HB2 :: 1.829 HB3 :: 1.230 HG2 :: 1.267 HG3 :: 1.226 HD2 :: 1.457 HD3 :: 1.332 HE2 :: 2.838 HE3 :: 2.838 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 117.878 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.G40 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> R 0.32 L 0.29 K 0.09 C 0.07 D 0.07 F 0.05 Y 0.03 G 0.03 I 0.01 C Shift Assignments>> C :: 170.048 CA :: 42.910 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.426 HA2 :: 4.970 HA3 :: 2.458(S) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 112.604 Ave N Shift Values>> N :: 109.91(4.29) 1.I41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.69 G 0.19 I 0.07 A 0.04 C Shift Assignments>> C :: 172.691 CA :: 58.500 CB :: 43.320 CG1 :: 27.320 CG2 :: 19.040 CD1 :: 16.810 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 :: 8.596 HA :: 4.636 HB :: 1.453 HG12 :: 1.354 HG13 :: 0.810 HG21 :: 0.648 HG22 :: 0.648 HG23 :: 0.648 HD11 :: 0.761 HD12 :: 0.761 HD13 :: 0.761 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 :: 113.363 Ave N Shift Values>> N :: 121.6(4.72) 1.F42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.46 Y 0.28 C 0.23 G 0.01 C Shift Assignments>> C :: 175.111 CA :: 58.680 CB :: 42.220 CD1 :: 130.883 CE1 :: 130.931 CZ :: 128.800 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 :: 8.994 HA :: 5.075 HB2 :: 2.616 HB3 :: 2.442 HD1 :: 6.590 HD2 :: 6.590 HE1 :: 6.236 HE2 :: 6.236 HZ :: 5.893 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 :: 125.156 Ave N Shift Values>> N :: 120.69(4.18) 1.V43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.65 V 0.33 C Shift Assignments>> C :: 178.175 CA :: 59.600 CB :: 35.920 CG1 :: 20.880 CG2 :: 21.790 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 :: 8.399 HA :: 4.920 HB :: 1.886 HG11 :: 0.899 HG12 :: 0.899 HG13 :: 0.899 HG21 :: -0.030 HG22 :: -0.030 HG23 :: -0.030 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 :: 119.371 Ave N Shift Values>> N :: 121.02(4.96) 1.K44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 K 0.34 R 0.24 C Shift Assignments>> C :: 177.195 CA :: 57.310 CB :: 34.410 CG :: 25.440 CD :: 30.120 CE :: 41.890 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 :: 10.041 HA :: 4.920 HB2 :: 2.035 HB3 :: 1.518 HG2 :: 1.520 HG3 :: 1.427 HD2 :: 1.722 HD3 :: 1.722 HE2 :: 3.006 HE3 :: 3.006 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 :: 130.928 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.N45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.27 N 0.19 Y 0.17 E 0.14 F 0.1 D 0.05 I 0.02 K 0.01 L 0.01 C Shift Assignments>> C :: 174.217 CA :: 55.290 CB :: 37.530 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.534 HA :: 4.151 HB2 :: 2.729 HB3 :: 2.729 HD21 :: 7.464 HD22 :: 6.752 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 119.452 ND2 :: 108.867 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.S46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.490 CA :: 57.090 CB :: 64.126 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.570 HA :: 4.220 HB2 :: 3.898 HB3 :: 3.860 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 :: 105.613 Ave N Shift Values>> N :: 116.3(3.95) 1.D47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.22 Y 0.18 C 0.15 K 0.14 L 0.11 D 0.08 I 0.05 R 0.02 N 0.01 C Shift Assignments>> CA :: 57.610 CB :: 40.810 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 9.113 HA :: 4.220 HB2 :: 2.499 HB3 :: 2.499 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 120.995 Ave N Shift Values>> N :: 120.73(4.2) 1.G48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.72 L 0.11 C 0.08 R 0.05 C Shift Assignments>> C :: 173.990 CA :: 45.130 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.172 HA2 :: 4.096 HA3 :: 3.664 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 105.838 Ave N Shift Values>> N :: 109.91(4.29) 1.S49 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 :: 173.857 CA :: 57.340 CB :: 65.370 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.252 HA :: 4.503 HB2 :: 3.941 HB3 :: 3.714 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 :: 114.942 Ave N Shift Values>> N :: 116.3(3.95) 1.D50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.32 N 0.23 L 0.13 C 0.11 F 0.06 Y 0.06 K 0.04 C Shift Assignments>> C :: 174.577 CA :: 53.116 CB :: 40.520 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 :: 8.276 HA :: 4.618 HB2 :: 3.004 HB3 :: 2.646 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 :: 122.088 Ave N Shift Values>> N :: 120.73(4.2) 1.V51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.77 C 0.21 C Shift Assignments>> C :: 175.867 CA :: 62.950 CB :: 33.230 CG1 :: 21.944 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 :: 8.192 HA :: 4.299 HB :: 1.821 HG11 :: 0.828 HG12 :: 0.828 HG13 :: 0.828 HG21 :: 0.828 HG22 :: 0.828 HG23 :: 0.828 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 121.167 Ave N Shift Values>> N :: 121.02(4.96) 1.C52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.21 K 0.2 R 0.17 H 0.15 E 0.12 Q 0.08 V 0.03 C Shift Assignments>> C :: 172.778 CA :: 56.480 CB :: 31.960 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.391 HA :: 5.247 HB2 :: 2.306 HB3 :: 2.306 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 :: 121.884 Ave N Shift Values>> N :: 119.95(4.79) 1.T53 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 :: 171.885 CA :: 62.070 CB :: 71.390 CG2 :: 21.570 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 :: 8.777 HA :: 4.489 HB :: 3.957 HG1 :: 5.783 HG21 :: 0.688 HG22 :: 0.688 HG23 :: 0.688 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 :: 118.132 Ave N Shift Values>> N :: 115.7(5.05) 1.L54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.61 C 0.25 R 0.09 G 0.02 HN Overlap>> 1.K100 1.K100 C Shift Assignments>> C :: 174.366 CA :: 54.330 CB :: 42.396 CG :: 27.120 CD1 :: 24.450 CD2 :: 25.590 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 :: 8.409 HA :: 4.276 HB2 :: 1.590 HB3 :: 0.858 HG :: 0.925 HD11 :: 0.009 HD12 :: 0.009 HD13 :: 0.009 HD21 :: 0.361 HD22 :: 0.361 HD23 :: 0.361 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 :: 127.980 Ave N Shift Values>> N :: 121.98(4.07) 1.F55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.43 C 0.3 F 0.16 Y 0.09 C Shift Assignments>> C :: 176.054 CA :: 55.250 CB :: 44.100 CD1 :: 133.281 CE1 :: 129.956 CZ :: 127.600 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 :: 8.646 HA :: 5.455 HB2 :: 3.073 HB3 :: 2.272 HD1 :: 7.272 HD2 :: 7.272 HE1 :: 7.080 HE2 :: 7.080 HZ :: 6.797 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 122.010 Ave N Shift Values>> N :: 120.69(4.18) 1.D56 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Anomalous N Shifts: Consistent PRTL>> L 0.27 G 0.25 R 0.22 C 0.14 D 0.03 F 0.03 Y 0.02 K 0.01 C Shift Assignments>> C :: 176.748 CA :: 55.840 CB :: 44.390 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 :: 11.575(A) HA :: 4.416 HB2 :: 3.233 HB3 :: 2.648 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 :: 121.936 Ave N Shift Values>> N :: 120.73(4.2) 1.A57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.63 I 0.14 C 0.11 V 0.06 T 0.02 L 0.02 C Shift Assignments>> C :: 178.696 CA :: 55.990 CB :: 18.840 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.508 HA :: 3.797 HB1 :: 0.992 HB2 :: 0.992 HB3 :: 0.992 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 130.243 Ave N Shift Values>> N :: 123.23(3.7) 1.A58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.86 I 0.06 C 0.05 C Shift Assignments>> C :: 181.091 CA :: 54.770 CB :: 17.700 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.378 HA :: 4.078 HB1 :: 1.425 HB2 :: 1.425 HB3 :: 1.425 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.997 Ave N Shift Values>> N :: 123.23(3.7) 1.A59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.85 C 0.06 I 0.04 V 0.01 C Shift Assignments>> C :: 180.508 CA :: 54.840 CB :: 18.600 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.138 HA :: 3.975 HB1 :: 1.455 HB2 :: 1.455 HB3 :: 1.455 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.595 Ave N Shift Values>> N :: 123.23(3.7) 1.F60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.52 Y 0.29 C 0.17 C Shift Assignments>> C :: 176.773 CA :: 62.030 CB :: 39.960 CD1 :: 131.427 CE1 :: 129.897 CZ :: 128.982 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 :: 8.814 HA :: 3.722 HB2 :: 2.875 HB3 :: 2.761 HD1 :: 6.327 HD2 :: 6.327 HE1 :: 6.222 HE2 :: 6.222 HZ :: 6.566 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 :: 120.354 Ave N Shift Values>> N :: 120.69(4.18) 1.S61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 177.691 CA :: 62.190 CB :: 63.016 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.276 HA :: 3.880 HB2 :: 4.066 HB3 :: 4.005 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 :: 112.086 Ave N Shift Values>> N :: 116.3(3.95) 1.R62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.46 C 0.37 G 0.09 K 0.06 L 0.01 C Shift Assignments>> C :: 178.287 CA :: 59.340 CB :: 29.760 CG :: 27.520 CD :: 43.380 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 :: 7.829 HA :: 3.971 HB2 :: 1.831 HB3 :: 1.831 HG2 :: 1.702 HG3 :: 1.425 HD2 :: 3.122 HD3 :: 3.122 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 121.090 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.L63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.48 C 0.46 R 0.04 C Shift Assignments>> C :: 179.106 CA :: 58.900 CB :: 41.140 CG :: 26.330 CD1 :: 26.600 CD2 :: 24.470 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 7.390 HA :: 3.791 HB2 :: 1.473 HB3 :: 1.273 HG :: 1.560 HD11 :: 0.516 HD12 :: 0.516 HD13 :: 0.516 HD21 :: 0.363 HD22 :: 0.363 HD23 :: 0.363 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 :: 121.129 Ave N Shift Values>> N :: 121.98(4.07) 1.V64 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.E66 1.E66 C Shift Assignments>> C :: 180.595 CA :: 65.644 CB :: 31.410 CG1 :: 21.420 CG2 :: 23.850 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 :: 7.552 HA :: 3.411 HB :: 1.900 HG11 :: 0.739 HG12 :: 0.739 HG13 :: 0.739 HG21 :: 0.587 HG22 :: 0.587 HG23 :: 0.587 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 118.280 Ave N Shift Values>> N :: 121.02(4.96) 1.G65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 C 0.14 L 0.04 C Shift Assignments>> C :: 175.235 CA :: 46.630 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.061 HA2 :: 3.846 HA3 :: 3.809 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.622 Ave N Shift Values>> N :: 109.91(4.29) 1.E66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.43 C 0.41 K 0.06 I 0.05 Q 0.03 HN Overlap>> 1.V64 1.V64 C Shift Assignments>> C :: 176.761 CA :: 56.590 CB :: 30.490 CG :: 36.540 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 :: 7.528 HA :: 4.228 HB2 :: 2.120 HB3 :: 1.902 HG2 :: 2.327 HG3 :: 2.179 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 :: 118.361 Ave N Shift Values>> N :: 120.68(3.68) 1.G67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 C 0.09 L 0.06 R 0.01 C Shift Assignments>> C :: 174.788 CA :: 45.890 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.884 HA2 :: 3.918 HA3 :: 3.747 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.465 Ave N Shift Values>> N :: 109.91(4.29) 1.L68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 C 0.26 A 0.11 R 0.04 C Shift Assignments>> CA :: 53.060 CB :: 41.100 CG :: 27.840 CD1 :: 25.760 CD2 :: 22.640 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 7.332 HA :: 4.361 HB2 :: 1.522 HB3 :: 1.473 HG :: 1.475 HD11 :: 0.852 HD12 :: 0.852 HD13 :: 0.852 HD21 :: 0.826 HD22 :: 0.826 HD23 :: 0.826 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 :: 121.920 Ave N Shift Values>> N :: 121.98(4.07) 1.P69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.56 C 0.42 C Shift Assignments>> C :: 174.602 CA :: 61.556 CB :: 32.370 CG :: 26.500 CD :: 49.180 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 :: 4.485 HB2 :: 1.772 HB3 :: 1.451 HG2 :: 1.882 HG3 :: 1.536 HD2 :: 3.573 HD3 :: 3.439 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.H70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.56 H 0.43 C Shift Assignments>> CA :: 56.250 CB :: 32.280 CD2 :: 117.855 CE1 :: 139.021 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 :: 8.759 HA :: 3.947 HB2 :: 3.344 HB3 :: 2.877 HD2 :: 6.928 HE1 :: 7.809 HE2 :: 11.784 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 :: 119.423 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.P71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.88 C 0.11 C Shift Assignments>> C :: 177.567 CA :: 64.574 CB :: 32.340 CG :: 28.010 CD :: 49.970 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 :: 4.424 HB2 :: 2.393 HB3 :: 1.959 HG2 :: 1.872 HG3 :: 1.829 HD2 :: 3.512 HD3 :: 2.923 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.L72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.43 C 0.3 R 0.19 A 0.04 G 0.02 C Shift Assignments>> C :: 178.721 CA :: 55.800 CB :: 42.440 CG :: 27.966 CD1 :: 25.390 CD2 :: 22.270 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 :: 10.123 HA :: 4.778 HB2 :: 1.969 HB3 :: 1.791 HG :: 1.863 HD11 :: 1.139 HD12 :: 1.139 HD13 :: 1.139 HD21 :: 0.957 HD22 :: 0.957 HD23 :: 0.957 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 :: 117.374 Ave N Shift Values>> N :: 121.98(4.07) 1.T73 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 :: 175.557 CA :: 61.440 CB :: 70.500 CG2 :: 21.320 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 :: 7.523 HA :: 4.291 HB :: 4.272 HG21 :: 0.804 HG22 :: 0.804 HG23 :: 0.804 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 :: 107.787 Ave N Shift Values>> N :: 115.7(5.05) 1.R74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 L 0.27 K 0.2 R 0.14 G 0.04 C Shift Assignments>> C :: 174.701 CA :: 57.980 CB :: 26.770 CG :: 27.720 CD :: 42.880 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 :: 8.361 HA :: 3.836 HB2 :: 2.076 HB3 :: 2.076 HG2 :: 1.534 HG3 :: 1.534 HD2 :: 3.146 HD3 :: 3.097 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 :: 115.130 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.E75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 E 0.3 K 0.14 Q 0.11 I 0.01 C Shift Assignments>> CA :: 53.699 CB :: 29.550 CG :: 35.800 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 :: 7.430 HA :: 4.636 HB2 :: 2.072 HB3 :: 1.592 HG2 :: 2.306 HG3 :: 2.100 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 :: 120.076 Ave N Shift Values>> N :: 120.68(3.68) 1.P76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.81 C 0.18 C Shift Assignments>> C :: 176.649 CA :: 63.204 CB :: 31.680 CG :: 28.086 CD :: 50.370 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 :: 4.272 HB2 :: 2.209 HB3 :: 1.688 HG2 :: 2.074 HG3 :: 1.928 HD2 :: 3.815 HD3 :: 3.635 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.I77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.78 C 0.21 C Shift Assignments>> C :: 175.235 CA :: 62.816 CB :: 37.750 CG1 :: 29.230 CG2 :: 18.400 CD1 :: 14.310 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 :: 8.812 HA :: 3.838 HB :: 1.679 HG12 :: 1.736 HG13 :: 0.905 HG21 :: 0.836 HG22 :: 0.836 HG23 :: 0.836 HD11 :: 0.417 HD12 :: 0.417 HD13 :: 0.417 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 :: 123.831 Ave N Shift Values>> N :: 121.6(4.72) 1.T78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.71 C 0.27 A 0.01 C Shift Assignments>> C :: 174.143 CA :: 58.750 CB :: 71.320 CG2 :: 21.816 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 :: 6.625 HA :: 4.632 HB :: 4.564 HG21 :: 1.109 HG22 :: 1.109 HG23 :: 1.109 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 :: 115.293 Ave N Shift Values>> N :: 115.7(5.05) 1.A79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.74 I 0.15 C 0.07 V 0.01 C Shift Assignments>> C :: 179.788 CA :: 55.480 CB :: 17.630 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.088 HA :: 3.916 HB1 :: 1.334 HB2 :: 1.334 HB3 :: 1.334 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 122.102 Ave N Shift Values>> N :: 123.23(3.7) 1.S80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.029 CA :: 60.750 CB :: 62.510 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.988 HA :: 4.058 HB2 :: 3.927 HB3 :: 3.848 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 :: 109.541 Ave N Shift Values>> N :: 116.3(3.95) 1.I81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.74 C 0.25 C Shift Assignments>> C :: 174.242 CA :: 62.296 CB :: 37.686 CG1 :: 25.540 CG2 :: 17.460 CD1 :: 14.784 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 :: 6.968 HA :: 4.315 HB :: 2.490 HG12 :: 1.785 HG13 :: 1.408 HG21 :: 0.694 HG22 :: 0.694 HG23 :: 0.694 HD11 :: 1.172 HD12 :: 1.172 HD13 :: 1.172 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 :: 112.476 Ave N Shift Values>> N :: 121.6(4.72) 1.I82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.65 C 0.34 C Shift Assignments>> C :: 174.999 CA :: 61.150 CB :: 37.230 CG1 :: 27.920 CG2 :: 18.700 CD1 :: 13.970 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 7.345 HA :: 4.339 HB :: 1.900 HG12 :: 1.536 HG13 :: 1.206 HG21 :: 0.848 HG22 :: 0.848 HG23 :: 0.848 HD11 :: 0.794 HD12 :: 0.794 HD13 :: 0.794 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 :: 124.260 Ave N Shift Values>> N :: 121.6(4.72) 1.V83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.59 V 0.38 C Shift Assignments>> C :: 174.887 CA :: 59.340 CB :: 34.840 CG1 :: 21.820 CG2 :: 19.990 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 :: 7.923 HA :: 4.673 HB :: 1.983 HG11 :: 0.713 HG12 :: 0.713 HG13 :: 0.713 HG21 :: 0.551 HG22 :: 0.551 HG23 :: 0.551 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 :: 120.931 Ave N Shift Values>> N :: 121.02(4.96) 1.K84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 K 0.34 R 0.28 C Shift Assignments>> C :: 178.734 CA :: 56.360 CB :: 33.100 CG :: 26.350 CD :: 29.450 CE :: 41.986 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 :: 8.406 HA :: 4.410 HB2 :: 2.094 HB3 :: 1.617 HG2 :: 1.582 HG3 :: 1.542 HD2 :: 1.683 HD3 :: 1.683 HE2 :: 2.921 HE3 :: 2.921 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 121.251 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.H85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.55 H 0.44 C Shift Assignments>> C :: 177.183 CA :: 59.460 CB :: 27.920 CE1 :: 137.502 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 :: 9.221 HA :: 4.024 HB2 :: 2.444 HB3 :: 2.288 HE1 :: 7.942 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 :: 121.545 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.E86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 E 0.32 I 0.16 K 0.1 Q 0.04 C Shift Assignments>> C :: 177.220 CA :: 58.420 CB :: 28.690 CG :: 36.240 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 :: 8.699 HA :: 3.900 HB2 :: 1.815 HB3 :: 1.712 HG2 :: 2.088 HG3 :: 2.088 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 :: 118.011 Ave N Shift Values>> N :: 120.68(3.68) 1.E87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 E 0.41 I 0.08 K 0.02 C Shift Assignments>> C :: 175.222 CA :: 56.390 CB :: 30.430 CG :: 37.510 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 :: 7.621 HA :: 4.177 HB2 :: 2.246 HB3 :: 2.043 HG2 :: 2.102 HG3 :: 2.102 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 :: 116.753 Ave N Shift Values>> N :: 120.68(3.68) 1.C88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.19 C 0.17 E 0.17 H 0.16 K 0.12 Q 0.11 V 0.03 I 0.02 C Shift Assignments>> C :: 173.249 CA :: 57.240 CB :: 31.020 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.239 HA :: 5.148 HB2 :: 1.930 HB3 :: 1.811 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 :: 116.096 Ave N Shift Values>> N :: 119.95(4.79) 1.I89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 I 0.36 G 0.09 C Shift Assignments>> C :: 173.386 CA :: 59.270 CB :: 42.990 CG1 :: 27.836 CG2 :: 17.414 CD1 :: 14.094 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 :: 8.912 HA :: 4.580 HB :: 1.633 HG12 :: 1.431 HG13 :: 1.058 HG21 :: 0.775 HG22 :: 0.775 HG23 :: 0.775 HD11 :: 0.836 HD12 :: 0.836 HD13 :: 0.836 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 :: 119.490 Ave N Shift Values>> N :: 121.6(4.72) 1.Y90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.52 C 0.47 C Shift Assignments>> C :: 173.932 CA :: 59.860 CB :: 37.530 CE1 :: 117.107 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 :: 9.047 HA :: 3.753 HB2 :: 2.598 HB3 :: 2.179 HE1 :: 6.355 HE2 :: 6.355 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 :: 126.270 Ave N Shift Values>> N :: 120.79(4.69) 1.D91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.28 R 0.16 D 0.16 G 0.15 C 0.12 K 0.03 N 0.02 F 0.02 Y 0.01 C Shift Assignments>> C :: 175.297 CA :: 52.496 CB :: 43.380 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 7.462 HA :: 4.639 HB2 :: 2.628 HB3 :: 2.112 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 :: 129.593 Ave N Shift Values>> N :: 120.73(4.2) 1.D92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.19 L 0.18 F 0.14 D 0.14 C 0.12 Y 0.11 R 0.05 N 0.02 I 0.01 C Shift Assignments>> C :: 177.555 CA :: 56.390 CB :: 41.330 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 :: 8.719 HA :: 4.109 HB2 :: 2.731 HB3 :: 2.628 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 :: 125.691 Ave N Shift Values>> N :: 120.73(4.2) 1.T93 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 :: 176.289 CA :: 65.054 CB :: 68.560 CG2 :: 21.820 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 :: 8.271 HA :: 4.036 HB :: 4.212 HG21 :: 1.147 HG22 :: 1.147 HG23 :: 1.147 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 :: 114.813 Ave N Shift Values>> N :: 115.7(5.05) 1.R94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.37 C 0.35 K 0.25 C Shift Assignments>> C :: 176.897 CA :: 55.350 CB :: 30.930 CG :: 26.580 CD :: 41.990 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 :: 7.753 HA :: 4.139 HB2 :: 1.916 HB3 :: 1.346 HG2 :: 1.586 HG3 :: 1.447 HD2 :: 3.079 HD3 :: 2.978 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 :: 120.101 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.G95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 C 0.1 L 0.06 C Shift Assignments>> C :: 173.659 CA :: 46.040 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.112 HA2 :: 3.838 HA3 :: 3.670 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.106 Ave N Shift Values>> N :: 109.91(4.29) 1.N96 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 C 0.09 L 0.07 C Shift Assignments>> C :: 174.267 CA :: 52.560 CB :: 45.890(A) 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 :: 6.833 HA :: 4.944 HB2 :: 3.000 HB3 :: 1.851 HD21 :: 7.634 HD22 :: 6.777 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 :: 113.392 ND2 :: 111.724 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.F97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.45 F 0.29 C 0.24 C Shift Assignments>> C :: 174.862 CA :: 60.056 CB :: 40.180 CD1 :: 132.019 CE1 :: 132.348 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 :: 9.108 HA :: 4.782 HB2 :: 3.085 HB3 :: 2.213 HD1 :: 7.232 HD2 :: 7.232 HE1 :: 7.551 HE2 :: 7.551 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 118.741 Ave N Shift Values>> N :: 120.69(4.18) 1.I98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 I 0.39 A 0.06 G 0.02 C Shift Assignments>> C :: 176.041 CA :: 57.610 CB :: 42.070 CG1 :: 26.180 CG2 :: 17.360 CD1 :: 13.350 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 :: 8.933 HA :: 5.458 HB :: 1.738 HG12 :: 1.168 HG13 :: 1.050 HG21 :: 0.676 HG22 :: 0.676 HG23 :: 0.676 HD11 :: 0.650 HD12 :: 0.650 HD13 :: 0.650 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 :: 117.857 Ave N Shift Values>> N :: 121.6(4.72) 1.I99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.55 C 0.44 C Shift Assignments>> C :: 176.413 CA :: 59.190 CB :: 37.940 CG1 :: 27.120 CG2 :: 17.526 CD1 :: 12.260 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 :: 8.284 HA :: 4.341 HB :: 1.754 HG12 :: 1.427 HG13 :: 1.166 HG21 :: 0.856 HG22 :: 0.856 HG23 :: 0.856 HD11 :: 0.690 HD12 :: 0.690 HD13 :: 0.690 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 121.796 Ave N Shift Values>> N :: 121.6(4.72) 1.K100 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 K 0.41 R 0.15 HN Overlap>> 1.L54 1.L54 C Shift Assignments>> C :: 176.848 CA :: 57.241 CB :: 33.400 CG :: 24.470 CD :: 29.450 CE :: 42.090 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 :: 8.463 HA :: 4.040 HB2 :: 1.681 HB3 :: 1.528 HG2 :: 1.340 HG3 :: 1.238 HD2 :: 1.609 HD3 :: 1.609 HE2 :: 2.844 HE3 :: 2.844 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 :: 127.995 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.G101 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.64 L 0.14 C 0.09 R 0.08 F 0.01 C Shift Assignments>> C :: 172.902 CA :: 44.920 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.346 HA2 :: 3.947 HA3 :: 3.813 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.882 Ave N Shift Values>> N :: 109.91(4.29) 1.N102 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.28 L 0.16 N 0.12 C 0.12 F 0.1 Y 0.09 K 0.08 R 0.01 C Shift Assignments>> CA :: 54.490 CB :: 40.670 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 :: 7.941 HA :: 4.418 HB2 :: 2.689 HB3 :: 2.594 HD21 :: 7.432 HD22 :: 6.740 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 124.244 ND2 :: 112.824 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) ########################################################################### Overall Results: #Consistent: 98 #Clerical: 0 #Suspicious: 1 #Anomalous: 2 #Mistyped: 1 #Indeterminable: 0 Typing Results: #Consistent: 101 #Suspicious: 0 #Mistyped: 1 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 102 #Suspicious: 0 C Shift Results: #Consistent: 431 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 1 H Shift Results: #Consistent: 718 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 2 N Shift Results: #Consistent: 104 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.I32 H = 11.318(A), Expected = 8.26, Std = 0.7100, ChiSquare = 1.6545e-05 1.G40 HA3 = 2.458(S), Expected = 3.93, Std = 0.4000, ChiSquare = 2.3323e-04 1.D56 H = 11.575(A), Expected = 8.33, Std = 0.5700, ChiSquare = 1.2484e-08 1.N96 Typing: Mistyped 1.N96 CB = 45.890(A), Expected = 38.66, Std = 1.7800, ChiSquare = 4.8696e-05