Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.M1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> M 0.46 I 0.38 A 0.14 C Shift Assignments>> CE :: 16.900 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> HE1 :: 2.090 HE2 :: 2.090 HE3 :: 2.090 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) 1.D2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> D 0.27 L 0.22 K 0.16 F 0.11 Y 0.09 N 0.07 R 0.04 C Shift Assignments>> CA :: 54.900 CB :: 41.200 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>> HA :: 4.610 HB2 :: 2.800 HB3 :: 2.670 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) 1.E3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> E 0.49 I 0.25 K 0.13 Q 0.06 M 0.04 C Shift Assignments>> CA :: 59.400 CB :: 29.500 CG :: 36.000 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>> HA :: 4.110 HB2 :: 1.990 HB3 :: 2.000 HG2 :: 2.310 HG3 :: 2.310 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) 1.L4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.86 R 0.09 A 0.02 HN Overlap>> 1.E62 1.E62 1.E112 1.E112 C Shift Assignments>> CA :: 55.700 CB :: 41.200 CG :: 27.200 CD1 :: 23.300 CD2 :: 25.700 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 :: 8.360 HA :: 4.340 HB2 :: 1.830 HB3 :: 1.670 HG :: 1.670 HD11 :: 0.840 HD12 :: 0.840 HD13 :: 0.840 HD21 :: 0.960 HD22 :: 0.960 HD23 :: 0.960 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 :: 118.000 Ave N Shift Values>> N :: 121.98(4.07) 1.R5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.73 K 0.14 G 0.08 L 0.02 HN Overlap>> 1.R35 1.K69 1.R35 1.K69 C Shift Assignments>> CA :: 59.500 CB :: 29.700 CG :: 27.200 CD :: 43.000 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 :: 7.690 HA :: 3.940 HB2 :: 1.970 HB3 :: 1.910 HG2 :: 1.640 HG3 :: 1.740 HD2 :: 3.230 HD3 :: 3.230 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 119.800 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.E6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.46 I 0.24 K 0.17 Q 0.08 M 0.02 C Shift Assignments>> CA :: 58.800 CB :: 28.800 CG :: 36.000 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 :: 8.310 HA :: 4.100 HB2 :: 2.090 HB3 :: 2.020 HG2 :: 2.310 HG3 :: 2.310 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 :: 118.300 Ave N Shift Values>> N :: 120.68(3.68) 1.L7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.86 R 0.11 C Shift Assignments>> CA :: 57.900 CB :: 41.400 CG :: 27.600 CD1 :: 24.100 CD2 :: 25.000 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 :: 7.720 HA :: 3.960 HB2 :: 1.540 HB3 :: 1.500 HG :: 1.300 HD11 :: 0.420 HD12 :: 0.420 HD13 :: 0.420 HD21 :: 0.380 HD22 :: 0.380 HD23 :: 0.380 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 122.200 Ave N Shift Values>> N :: 121.98(4.07) 1.L8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.89 R 0.09 C Shift Assignments>> CA :: 58.500 CB :: 41.400 CG :: 26.900 CD1 :: 24.400 CD2 :: 25.600 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 :: 8.080 HA :: 3.870 HB2 :: 1.610 HB3 :: 1.920 HG :: 1.560 HD11 :: 0.980 HD12 :: 0.980 HD13 :: 0.980 HD21 :: 0.930 HD22 :: 0.930 HD23 :: 0.930 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 :: 119.000 Ave N Shift Values>> N :: 121.98(4.07) 1.K9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.7 R 0.23 M 0.04 G 0.01 C Shift Assignments>> CA :: 59.400 CB :: 32.300 CG :: 24.900 CD :: 29.600 CE :: 41.800 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 :: 7.640 HA :: 4.080 HB2 :: 1.890 HB3 :: 1.890 HG2 :: 1.430 HG3 :: 1.370 HD2 :: 1.710 HD3 :: 1.610 HE2 :: 2.960 HE3 :: 2.960 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 116.900 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.A10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.57 A 0.37 I 0.04 C Shift Assignments>> CA :: 55.200 CB :: 18.200 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.780 HA :: 4.230 HB1 :: 1.730 HB2 :: 1.730 HB3 :: 1.730 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 122.700 Ave N Shift Values>> N :: 123.23(3.7) 1.E11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.34 M 0.24 Q 0.23 K 0.13 I 0.02 HN Overlap>> 1.D68 1.D68 C Shift Assignments>> CA :: 57.600 CB :: 30.800 CG :: 34.800 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 :: 8.770 HA :: 4.740 HB2 :: 2.020 HB3 :: 2.200 HG2 :: 2.560 HG3 :: 2.110 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 :: 119.900 Ave N Shift Values>> N :: 120.68(3.68) 1.Q12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.31 K 0.31 E 0.15 R 0.1 I 0.07 M 0.02 P 0.01 HN Overlap>> 1.E110 1.E110 C Shift Assignments>> CA :: 59.300 CB :: 28.000 CG :: 34.000 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 :: 8.660 HA :: 4.090 HB2 :: 1.980 HB3 :: 2.360 HG2 :: 2.410 HG3 :: 2.640 HE21 :: 6.760 HE22 :: 7.140 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 :: 118.500 NE2 :: 110.400 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.Q13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.33 Q 0.32 R 0.18 E 0.08 I 0.02 M 0.02 P 0.01 C Shift Assignments>> CA :: 58.600 CB :: 27.700 CG :: 33.400 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 :: 8.130 HA :: 4.140 HB2 :: 2.190 HB3 :: 2.280 HG2 :: 2.450 HG3 :: 2.520 HE21 :: 6.920 HE22 :: 7.360 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 :: 121.200 NE2 :: 111.100 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.G14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.9 L 0.04 A 0.01 P 0.01 C Shift Assignments>> CA :: 47.200 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.150 HA2 :: 4.210 HA3 :: 3.770 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.100 Ave N Shift Values>> N :: 109.91(4.29) 1.I15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 HN Overlap>> 1.I70 1.I70 C Shift Assignments>> CA :: 65.900 CB :: 38.400 CG1 :: 31.600 CG2 :: 16.700 CD1 :: 14.100 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 :: 7.640 HA :: 3.420 HB :: 1.890 HG12 :: 1.890 HG13 :: 0.770 HG21 :: 0.860 HG22 :: 0.860 HG23 :: 0.860 HD11 :: 0.810 HD12 :: 0.810 HD13 :: 0.810 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 :: 121.600 Ave N Shift Values>> N :: 121.6(4.72) 1.K16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.73 R 0.22 M 0.03 G 0.01 C Shift Assignments>> CA :: 60.200 CB :: 32.100 CG :: 25.000 CD :: 29.500 CE :: 41.800 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 :: 7.360 HA :: 3.870 HB2 :: 2.030 HB3 :: 1.980 HG2 :: 1.380 HG3 :: 1.590 HD2 :: 1.690 HD3 :: 1.690 HE2 :: 2.980 HE3 :: 2.980 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 119.000 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.I17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 HN Overlap>> 1.E109 1.E109 C Shift Assignments>> CA :: 64.400 CB :: 37.600 CG1 :: 28.400 CG2 :: 17.100 CD1 :: 12.500 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 :: 7.790 HA :: 3.810 HB :: 1.980 HG12 :: 1.230 HG13 :: 1.690 HG21 :: 0.840 HG22 :: 0.840 HG23 :: 0.840 HD11 :: 0.810 HD12 :: 0.810 HD13 :: 0.810 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 :: 119.200 Ave N Shift Values>> N :: 121.6(4.72) 1.L18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.9 R 0.07 G 0.01 C Shift Assignments>> CA :: 58.300 CB :: 41.800 CG :: 26.700 CD1 :: 25.000 CD2 :: 23.100 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 :: 8.250 HA :: 3.840 HB2 :: 1.960 HB3 :: 1.060 HG :: 1.670 HD11 :: 0.080 HD12 :: 0.080 HD13 :: 0.080 HD21 :: 0.610 HD22 :: 0.610 HD23 :: 0.610 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 120.400 Ave N Shift Values>> N :: 121.98(4.07) 1.K19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.61 K 0.36 G 0.01 C Shift Assignments>> CA :: 60.600 CB :: 32.600 CG :: 27.300 CD :: 29.800 CE :: 41.800 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 :: 8.420 HA :: 3.840 HB2 :: 1.790 HB3 :: 1.930 HG2 :: 1.320 HG3 :: 1.770 HD2 :: 1.620 HD3 :: 1.620 HE2 :: 2.910 HE3 :: 2.910 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 116.900 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.E20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.48 I 0.24 K 0.15 Q 0.07 M 0.03 C Shift Assignments>> CA :: 59.100 CB :: 29.200 CG :: 36.000 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 :: 7.750 HA :: 4.120 HB2 :: 2.160 HB3 :: 2.250 HG2 :: 2.380 HG3 :: 2.310 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 :: 120.900 Ave N Shift Values>> N :: 120.68(3.68) 1.V21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 HN Overlap>> 1.L71 1.L71 C Shift Assignments>> CA :: 66.800 CB :: 30.900 CG1 :: 23.300 CG2 :: 23.900 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 :: 8.640 HA :: 3.610 HB :: 2.390 HG11 :: 1.140 HG12 :: 1.140 HG13 :: 1.140 HG21 :: 1.190 HG22 :: 1.190 HG23 :: 1.190 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 :: 120.400 Ave N Shift Values>> N :: 121.02(4.96) 1.L22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.94 R 0.04 C Shift Assignments>> CA :: 58.000 CB :: 41.500 CG :: 26.500 CD1 :: 24.600 CD2 :: 24.900 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 :: 8.180 HA :: 3.940 HB2 :: 1.690 HB3 :: 1.760 HG :: 1.680 HD11 :: 0.890 HD12 :: 0.890 HD13 :: 0.890 HD21 :: 0.850 HD22 :: 0.850 HD23 :: 0.850 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 :: 119.800 Ave N Shift Values>> N :: 121.98(4.07) 1.K23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.65 R 0.28 M 0.03 G 0.01 C Shift Assignments>> CA :: 59.400 CB :: 32.500 CG :: 25.000 CD :: 29.600 CE :: 42.100 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 :: 7.330 HA :: 4.030 HB2 :: 1.950 HB3 :: 2.000 HG2 :: 1.390 HG3 :: 1.590 HD2 :: 1.700 HD3 :: 1.700 HE2 :: 2.950 HE3 :: 2.950 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 :: 117.600 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.K24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.62 R 0.32 M 0.03 G 0.01 HN Overlap>> 1.N89 1.N89 C Shift Assignments>> CA :: 57.700 CB :: 32.400 CG :: 25.300 CD :: 29.100 CE :: 42.000 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 :: 7.970 HA :: 4.160 HB2 :: 1.930 HB3 :: 1.870 HG2 :: 1.570 HG3 :: 1.570 HD2 :: 1.700 HD3 :: 1.700 HE2 :: 2.960 HE3 :: 2.960 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 :: 118.100 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.A25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.53 A 0.43 I 0.02 HN Overlap>> 1.E30 1.E30 C Shift Assignments>> CA :: 54.700 CB :: 17.900 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.640 HA :: 4.090 HB1 :: 1.590 HB2 :: 1.590 HB3 :: 1.590 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 122.200 Ave N Shift Values>> N :: 123.23(3.7) 1.K26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.64 R 0.31 M 0.03 C Shift Assignments>> CA :: 57.900 CB :: 32.500 CG :: 24.900 CD :: 28.800 CE :: 41.800 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 :: 7.650 HA :: 4.150 HB2 :: 1.940 HB3 :: 1.940 HG2 :: 1.600 HG3 :: 1.490 HD2 :: 1.610 HD3 :: 1.610 HE2 :: 2.960 HE3 :: 2.960 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 116.200 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.E27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.58 M 0.14 K 0.11 I 0.07 Q 0.06 C Shift Assignments>> CA :: 56.500 CB :: 30.200 CG :: 36.400 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 :: 7.720 HA :: 4.330 HB2 :: 2.050 HB3 :: 2.200 HG2 :: 2.270 HG3 :: 2.380 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 :: 116.600 Ave N Shift Values>> N :: 120.68(3.68) 1.G28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.89 L 0.07 R 0.01 C Shift Assignments>> CA :: 45.900 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.800 HA2 :: 3.790 HA3 :: 3.950 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.000 Ave N Shift Values>> N :: 109.91(4.29) 1.D29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.38 N 0.21 L 0.17 K 0.07 F 0.06 Y 0.05 R 0.01 C Shift Assignments>> CA :: 52.800 CB :: 41.000 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.100 HA :: 4.740 HB2 :: 2.900 HB3 :: 2.740 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 :: 120.400 Ave N Shift Values>> N :: 120.73(4.2) 1.E30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.45 I 0.43 K 0.06 M 0.02 Q 0.01 HN Overlap>> 1.A25 1.A25 C Shift Assignments>> CA :: 60.100 CB :: 29.500 CG :: 36.600 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 :: 8.660 HA :: 3.890 HB2 :: 2.080 HB3 :: 2.080 HG2 :: 2.290 HG3 :: 2.390 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 122.200 Ave N Shift Values>> N :: 120.68(3.68) 1.Q31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.31 K 0.31 E 0.2 R 0.07 I 0.06 M 0.02 HN Overlap>> 1.E91 1.E91 C Shift Assignments>> CA :: 58.700 CB :: 28.300 CG :: 34.300 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 :: 8.380 HA :: 4.150 HB2 :: 2.220 HB3 :: 2.140 HG2 :: 2.480 HG3 :: 2.430 HE21 :: 6.880 HE22 :: 7.700 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 119.200 NE2 :: 112.600 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.E32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.43 K 0.21 Q 0.17 I 0.09 M 0.07 R 0.01 HN Overlap>> 1.A83 1.A83 1.A54 1.A54 C Shift Assignments>> CA :: 57.900 CB :: 29.500 CG :: 35.500 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 :: 8.030 HA :: 4.380 HB2 :: 2.040 HB3 :: 1.950 HG2 :: 2.300 HG3 :: 2.230 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 121.800 Ave N Shift Values>> N :: 120.68(3.68) 1.L33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.97 R 0.01 C Shift Assignments>> CA :: 58.300 CB :: 40.500 CG :: 26.500 CD1 :: 25.000 CD2 :: 22.800 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 :: 8.140 HA :: 3.720 HB2 :: 1.640 HB3 :: 1.080 HG :: 1.680 HD11 :: 0.780 HD12 :: 0.780 HD13 :: 0.780 HD21 :: 0.680 HD22 :: 0.680 HD23 :: 0.680 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 :: 118.600 Ave N Shift Values>> N :: 121.98(4.07) 1.A34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.6 A 0.34 I 0.04 C Shift Assignments>> CA :: 55.200 CB :: 17.800 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.750 HA :: 4.090 HB1 :: 1.510 HB2 :: 1.510 HB3 :: 1.510 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.600 Ave N Shift Values>> N :: 123.23(3.7) 1.R35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.71 K 0.2 G 0.07 HN Overlap>> 1.R5 1.R5 1.K69 1.K69 C Shift Assignments>> CA :: 59.400 CB :: 30.200 CG :: 27.600 CD :: 42.900 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 :: 7.670 HA :: 4.040 HB2 :: 1.950 HB3 :: 2.030 HG2 :: 1.510 HG3 :: 1.750 HD2 :: 3.130 HD3 :: 3.320 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 119.900 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.L36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.81 R 0.15 A 0.01 G 0.01 C Shift Assignments>> CA :: 57.800 CB :: 41.800 CG :: 26.800 CD1 :: 26.100 CD2 :: 22.400 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 :: 8.550 HA :: 4.010 HB2 :: 1.440 HB3 :: 1.960 HG :: 1.910 HD11 :: 0.880 HD12 :: 0.880 HD13 :: 0.880 HD21 :: 0.900 HD22 :: 0.900 HD23 :: 0.900 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 120.100 Ave N Shift Values>> N :: 121.98(4.07) 1.N37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.33 F 0.32 I 0.12 D 0.07 L 0.06 N 0.02 E 0.02 K 0.02 C Shift Assignments>> CA :: 57.800 CB :: 39.500 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 :: 8.520 HA :: 4.550 HB2 :: 2.970 HB3 :: 2.790 HD21 :: 7.440 HD22 :: 6.980 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 :: 116.800 ND2 :: 113.400 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.Q38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.33 K 0.32 E 0.14 R 0.11 I 0.04 M 0.02 C Shift Assignments>> CA :: 58.600 CB :: 28.100 CG :: 33.900 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 :: 7.710 HA :: 4.050 HB2 :: 2.350 HB3 :: 2.210 HG2 :: 2.590 HG3 :: 2.530 HE21 :: 6.850 HE22 :: 7.470 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 :: 116.100 NE2 :: 111.300 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.E39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.46 I 0.27 K 0.15 Q 0.07 M 0.02 C Shift Assignments>> CA :: 59.300 CB :: 29.000 CG :: 36.000 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 :: 8.070 HA :: 4.050 HB2 :: 2.290 HB3 :: 2.140 HG2 :: 2.380 HG3 :: 2.380 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 :: 120.200 Ave N Shift Values>> N :: 120.68(3.68) 1.I40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 HN Overlap>> 1.A43 1.A43 1.A54 1.A54 C Shift Assignments>> CA :: 64.600 CB :: 37.800 CG1 :: 28.700 CG2 :: 15.800 CD1 :: 14.600 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 :: 8.010 HA :: 3.740 HB :: 1.720 HG12 :: 1.740 HG13 :: 0.930 HG21 :: 0.390 HG22 :: 0.390 HG23 :: 0.390 HD11 :: 0.820 HD12 :: 0.820 HD13 :: 0.820 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 :: 121.600 Ave N Shift Values>> N :: 121.6(4.72) 1.V41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> CA :: 67.600 CB :: 31.700 CG1 :: 21.500 CG2 :: 24.200 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 :: 7.750 HA :: 3.490 HB :: 2.180 HG11 :: 0.970 HG12 :: 0.970 HG13 :: 0.970 HG21 :: 1.130 HG22 :: 1.130 HG23 :: 1.130 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 :: 120.100 Ave N Shift Values>> N :: 121.02(4.96) 1.K42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.71 R 0.24 M 0.03 G 0.01 C Shift Assignments>> CA :: 59.900 CB :: 32.700 CG :: 25.100 CD :: 29.600 CE :: 41.800 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 :: 8.040 HA :: 3.870 HB2 :: 1.880 HB3 :: 1.880 HG2 :: 1.380 HG3 :: 1.600 HD2 :: 1.690 HD3 :: 1.690 HE2 :: 2.940 HE3 :: 2.940 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 :: 117.900 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.A43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.56 A 0.39 I 0.03 HN Overlap>> 1.I40 1.A54 1.I40 1.A54 C Shift Assignments>> CA :: 55.000 CB :: 18.000 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.020 HA :: 4.150 HB1 :: 1.540 HB2 :: 1.540 HB3 :: 1.540 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.600 Ave N Shift Values>> N :: 123.23(3.7) 1.E44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.39 I 0.37 K 0.13 Q 0.06 M 0.01 C Shift Assignments>> CA :: 60.300 CB :: 28.900 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 :: 8.790 HA :: 4.370 HB2 :: 2.010 HB3 :: 2.170 HG2 :: 2.320 HG3 :: 2.580 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 :: 120.300 Ave N Shift Values>> N :: 120.68(3.68) 1.K45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.55 R 0.42 G 0.01 C Shift Assignments>> CA :: 60.200 CB :: 32.600 CG :: 25.100 CD :: 26.500 CE :: 41.800 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 :: 8.670 HA :: 3.870 HB2 :: 1.800 HB3 :: 1.940 HG2 :: 1.600 HG3 :: 1.380 HD2 :: 1.470 HD3 :: 1.970 HE2 :: 2.930 HE3 :: 2.930 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 119.400 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.Q46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.33 Q 0.33 R 0.19 E 0.07 M 0.02 I 0.02 C Shift Assignments>> CA :: 58.300 CB :: 27.600 CG :: 33.400 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 :: 7.610 HA :: 4.100 HB2 :: 2.120 HB3 :: 2.210 HG2 :: 2.450 HG3 :: 2.450 HE21 :: 6.870 HE22 :: 7.350 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 119.400 NE2 :: 111.200 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.G47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.92 L 0.05 C Shift Assignments>> CA :: 46.800 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.240 HA2 :: 3.490 HA3 :: 3.890 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.800 Ave N Shift Values>> N :: 109.91(4.29) 1.V48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 HN Overlap>> 1.V97 1.E91 1.V97 1.E91 C Shift Assignments>> CA :: 66.900 CB :: 31.500 CG1 :: 24.000 CG2 :: 21.300 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 :: 8.350 HA :: 3.440 HB :: 2.070 HG11 :: 0.990 HG12 :: 0.990 HG13 :: 0.990 HG21 :: 0.900 HG22 :: 0.900 HG23 :: 0.900 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 :: 119.400 Ave N Shift Values>> N :: 121.02(4.96) 1.K49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.73 R 0.21 M 0.03 G 0.01 C Shift Assignments>> CA :: 60.000 CB :: 32.300 CG :: 24.900 CD :: 29.500 CE :: 41.800 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 :: 7.140 HA :: 3.930 HB2 :: 2.000 HB3 :: 1.940 HG2 :: 1.360 HG3 :: 1.570 HD2 :: 1.670 HD3 :: 1.830 HE2 :: 2.990 HE3 :: 2.990 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 :: 118.200 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.V50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> CA :: 65.700 CB :: 31.600 CG1 :: 21.500 CG2 :: 21.900 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 :: 7.670 HA :: 3.800 HB :: 2.180 HG11 :: 0.930 HG12 :: 0.930 HG13 :: 0.930 HG21 :: 1.060 HG22 :: 1.060 HG23 :: 1.060 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 :: 119.200 Ave N Shift Values>> N :: 121.02(4.96) 1.Y51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.96 H 0.02 C Shift Assignments>> CA :: 60.000 CB :: 36.700 CD1 :: 130.900 CE1 :: 118.400 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 :: 9.280 HA :: 4.330 HB2 :: 2.890 HB3 :: 3.170 HD1 :: 6.780 HD2 :: 6.780 HE1 :: 6.690 HE2 :: 6.690 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 122.700 Ave N Shift Values>> N :: 120.79(4.69) 1.K52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.54 R 0.42 G 0.01 M 0.01 C Shift Assignments>> CA :: 60.100 CB :: 32.400 CG :: 26.400 CD :: 29.500 CE :: 41.900 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 :: 8.710 HA :: 3.950 HB2 :: 1.970 HB3 :: 1.900 HG2 :: 1.700 HG3 :: 1.450 HD2 :: 1.620 HD3 :: 1.620 HE2 :: 2.880 HE3 :: 2.880 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 120.000 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.E53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.5 I 0.3 K 0.11 Q 0.03 M 0.02 HN Overlap>> 1.I67 1.I67 C Shift Assignments>> CA :: 59.100 CB :: 29.200 CG :: 36.400 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 :: 4.090 HB2 :: 2.070 HB3 :: 2.180 HG2 :: 2.490 HG3 :: 2.230 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 :: 119.100 Ave N Shift Values>> N :: 120.68(3.68) 1.A54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.53 A 0.42 I 0.03 HN Overlap>> 1.A43 1.I40 1.E32 1.A43 1.I40 1.E32 C Shift Assignments>> CA :: 54.800 CB :: 18.000 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.060 HA :: 4.070 HB1 :: 1.540 HB2 :: 1.540 HB3 :: 1.540 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.700 Ave N Shift Values>> N :: 123.23(3.7) 1.A55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.65 A 0.28 I 0.05 C Shift Assignments>> CA :: 55.400 CB :: 17.500 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.620 HA :: 3.850 HB1 :: 1.500 HB2 :: 1.500 HB3 :: 1.500 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.800 Ave N Shift Values>> N :: 123.23(3.7) 1.E56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.53 I 0.18 K 0.14 Q 0.06 M 0.06 C Shift Assignments>> CA :: 58.300 CB :: 29.600 CG :: 36.200 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 :: 7.530 HA :: 4.000 HB2 :: 2.120 HB3 :: 2.120 HG2 :: 2.320 HG3 :: 2.440 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 :: 114.900 Ave N Shift Values>> N :: 120.68(3.68) 1.K57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.67 R 0.27 M 0.03 C Shift Assignments>> CA :: 56.100 CB :: 33.300 CG :: 25.200 CD :: 29.000 CE :: 41.800 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 :: 7.410 HA :: 4.250 HB2 :: 1.970 HB3 :: 1.780 HG2 :: 1.480 HG3 :: 1.590 HD2 :: 1.610 HD3 :: 1.610 HE2 :: 2.930 HE3 :: 2.930 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 115.800 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.A58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.69 M 0.29 C Shift Assignments>> CA :: 52.800 CB :: 17.800 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.400 HA :: 4.240 HB1 :: 1.340 HB2 :: 1.340 HB3 :: 1.340 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.500 Ave N Shift Values>> N :: 123.23(3.7) 1.R59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.67 K 0.23 G 0.07 C Shift Assignments>> CA :: 56.400 CB :: 30.800 CG :: 27.100 CD :: 43.100 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> HA :: 4.270 HB2 :: 1.990 HB3 :: 1.800 HG2 :: 1.800 HG3 :: 1.800 HD2 :: 3.230 HD3 :: 3.230 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) 1.N60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.57 D 0.29 L 0.05 F 0.03 Y 0.03 C Shift Assignments>> CA :: 50.700 CB :: 39.700 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>> HA :: 5.090 HB2 :: 2.920 HB3 :: 2.920 HD21 :: 7.310 HD22 :: 7.910 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>> ND2 :: 113.800 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.P61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> CA :: 65.000 CB :: 32.100 CG :: 27.400 CD :: 51.300 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 :: 4.250 HB2 :: 2.020 HB3 :: 2.380 HG2 :: 2.170 HG3 :: 2.040 HD2 :: 3.940 HD3 :: 4.080 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.E62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.46 I 0.35 K 0.11 Q 0.04 M 0.01 HN Overlap>> 1.L4 1.L4 C Shift Assignments>> CA :: 59.500 CB :: 29.000 CG :: 36.300 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 :: 8.310 HA :: 4.090 HB2 :: 2.020 HB3 :: 2.100 HG2 :: 2.350 HG3 :: 2.350 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 :: 118.100 Ave N Shift Values>> N :: 120.68(3.68) 1.K63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.62 R 0.34 M 0.02 C Shift Assignments>> CA :: 58.300 CB :: 32.200 CG :: 25.900 CD :: 28.900 CE :: 41.800 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 :: 7.700 HA :: 4.100 HB2 :: 1.790 HB3 :: 1.990 HG2 :: 1.600 HG3 :: 1.390 HD2 :: 1.610 HD3 :: 1.710 HE2 :: 2.920 HE3 :: 2.920 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 :: 118.600 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.R64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.7 K 0.18 G 0.07 L 0.04 C Shift Assignments>> CA :: 59.400 CB :: 29.400 CG :: 27.200 CD :: 42.900 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 :: 8.030 HA :: 3.730 HB2 :: 1.920 HB3 :: 1.820 HG2 :: 1.640 HG3 :: 1.740 HD2 :: 3.230 HD3 :: 3.230 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 :: 118.800 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.Q65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.32 K 0.31 E 0.18 R 0.08 I 0.06 M 0.02 C Shift Assignments>> CA :: 59.000 CB :: 28.400 CG :: 34.100 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 :: 7.880 HA :: 4.130 HB2 :: 2.180 HB3 :: 2.120 HG2 :: 2.520 HG3 :: 2.420 HE21 :: 6.860 HE22 :: 7.410 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 :: 116.100 NE2 :: 111.100 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.V66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> CA :: 65.900 CB :: 31.900 CG1 :: 21.200 CG2 :: 22.800 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 :: 7.190 HA :: 3.620 HB :: 2.240 HG11 :: 0.850 HG12 :: 0.850 HG13 :: 0.850 HG21 :: 1.110 HG22 :: 1.110 HG23 :: 1.110 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 :: 118.700 Ave N Shift Values>> N :: 121.02(4.96) 1.I67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 HN Overlap>> 1.E53 1.E53 C Shift Assignments>> CA :: 65.600 CB :: 37.900 CG1 :: 28.700 CG2 :: 18.500 CD1 :: 13.200 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 :: 7.480 HA :: 3.320 HB :: 1.790 HG12 :: 1.800 HG13 :: 0.750 HG21 :: 0.930 HG22 :: 0.930 HG23 :: 0.930 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 :: 119.200 Ave N Shift Values>> N :: 121.6(4.72) 1.D68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.31 Y 0.29 L 0.09 D 0.09 I 0.09 K 0.06 N 0.02 HN Overlap>> 1.E11 1.E11 C Shift Assignments>> CA :: 57.700 CB :: 40.100 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 :: 8.720 HA :: 4.320 HB2 :: 2.540 HB3 :: 2.680 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 :: 119.800 Ave N Shift Values>> N :: 120.73(4.2) 1.K69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.6 R 0.36 M 0.02 HN Overlap>> 1.R5 1.R35 1.R5 1.R35 C Shift Assignments>> CA :: 58.700 CB :: 31.700 CG :: 24.900 CD :: 28.600 CE :: 41.800 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 :: 7.620 HA :: 4.040 HB2 :: 1.910 HB3 :: 1.910 HG2 :: 1.490 HG3 :: 1.490 HD2 :: 1.640 HD3 :: 1.640 HE2 :: 2.930 HE3 :: 2.930 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 119.800 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.I70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 HN Overlap>> 1.I15 1.I15 C Shift Assignments>> CA :: 66.000 CB :: 37.300 CG1 :: 29.900 CG2 :: 16.300 CD1 :: 13.900 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 :: 7.590 HA :: 2.930 HB :: 1.560 HG12 :: 0.280 HG13 :: 1.520 HG21 :: 0.170 HG22 :: 0.170 HG23 :: 0.170 HD11 :: 0.630 HD12 :: 0.630 HD13 :: 0.630 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 :: 121.700 Ave N Shift Values>> N :: 121.6(4.72) 1.L71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.61 R 0.33 G 0.03 K 0.01 HN Overlap>> 1.V21 1.V21 C Shift Assignments>> CA :: 58.800 CB :: 42.300 CG :: 27.500 CD1 :: 26.000 CD2 :: 26.000 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 :: 8.650 HA :: 3.710 HB2 :: 1.930 HB3 :: 1.540 HG :: 1.670 HD11 :: 0.900 HD12 :: 0.900 HD13 :: 0.900 HD21 :: 1.010 HD22 :: 1.010 HD23 :: 1.010 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 120.400 Ave N Shift Values>> N :: 121.98(4.07) 1.E72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.52 I 0.28 K 0.1 M 0.04 Q 0.03 C Shift Assignments>> CA :: 59.200 CB :: 29.600 CG :: 36.400 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 :: 7.520 HA :: 3.930 HB2 :: 2.040 HB3 :: 2.120 HG2 :: 2.410 HG3 :: 2.180 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 :: 117.500 Ave N Shift Values>> N :: 120.68(3.68) 1.D73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.19 D 0.18 L 0.18 Y 0.17 K 0.16 N 0.04 R 0.02 I 0.02 C Shift Assignments>> CA :: 56.400 CB :: 40.800 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 :: 7.420 HA :: 4.080 HB2 :: 2.150 HB3 :: 3.140 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 :: 119.400 Ave N Shift Values>> N :: 120.73(4.2) 1.E74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.35 Q 0.28 R 0.24 M 0.06 E 0.04 HN Overlap>> 1.H81 1.E104 1.H81 1.E104 C Shift Assignments>> CA :: 57.200 CB :: 28.100 CG :: 32.700 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 :: 8.500 HA :: 4.700 HB2 :: 1.660 HB3 :: 1.980 HG2 :: 2.840 HG3 :: 2.370 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 :: 117.400 Ave N Shift Values>> N :: 120.68(3.68) 1.E75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.52 E 0.39 K 0.05 M 0.01 C Shift Assignments>> CA :: 60.000 CB :: 29.100 CG :: 37.000 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 :: 7.830 HA :: 3.920 HB2 :: 2.010 HB3 :: 1.920 HG2 :: 2.100 HG3 :: 2.450 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 :: 114.500 Ave N Shift Values>> N :: 120.68(3.68) 1.K76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.56 R 0.37 M 0.04 G 0.01 C Shift Assignments>> CA :: 58.900 CB :: 30.900 CG :: 24.100 CD :: 29.200 CE :: 41.900 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 :: 7.020 HA :: 3.830 HB2 :: 1.610 HB3 :: 1.560 HG2 :: 1.370 HG3 :: 0.660 HD2 :: 1.650 HD3 :: 1.710 HE2 :: 2.640 HE3 :: 2.800 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 120.800 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.H77 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> H 0.78 W 0.21 C Shift Assignments>> CA :: 56.800 CB :: 30.700 CD2 :: 116.700 CE1 :: 137.200 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 :: 8.130 HA :: 3.430 HB2 :: 2.190 HB3 :: 3.770 HD2 :: 4.950(S) HE1 :: 7.660 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 :: 119.300 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) SRO Rule Breaks>> (HA > HB3 : 0.9952) 1.I78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 HN Overlap>> 1.E91 1.E91 C Shift Assignments>> CA :: 66.400 CB :: 38.500 CG1 :: 30.800 CG2 :: 17.800 CD1 :: 14.400 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 :: 8.470 HA :: 3.720 HB :: 1.940 HG12 :: 0.930 HG13 :: 2.140 HG21 :: 0.950 HG22 :: 0.950 HG23 :: 0.950 HD11 :: 0.790 HD12 :: 0.790 HD13 :: 0.790 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 :: 119.300 Ave N Shift Values>> N :: 121.6(4.72) 1.E79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.4 I 0.26 K 0.18 Q 0.11 M 0.01 R 0.01 C Shift Assignments>> CA :: 59.300 CB :: 28.500 CG :: 35.700 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 :: 7.230 HA :: 4.100 HB2 :: 2.290 HB3 :: 2.240 HG2 :: 2.450 HG3 :: 2.400 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 :: 118.400 Ave N Shift Values>> N :: 120.68(3.68) 1.W80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.98 H 0.01 C Shift Assignments>> CA :: 57.900 CB :: 29.500 CD1 :: 124.700 CE3 :: 119.500 CZ2 :: 114.500 CZ3 :: 121.000 CH2 :: 124.500 Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 8.900 HA :: 4.630 HB2 :: 3.710 HB3 :: 2.980 HD1 :: 7.100 HE1 :: 10.130 HE3 :: 7.060 HZ2 :: 7.510 HZ3 :: 6.510 HH2 :: 7.260 Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 121.000 NE1 :: 127.900 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.H81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.95 H 0.04 HN Overlap>> 1.E74 1.E74 1.E104 1.E104 C Shift Assignments>> CA :: 60.600 CB :: 29.100 CD2 :: 129.200 CE1 :: 136.200 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 :: 8.500 HA :: 4.300 HB2 :: 3.260 HB3 :: 3.110 HD2 :: 7.230 HE1 :: 7.310 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 117.400 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.K82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.68 R 0.27 M 0.02 G 0.01 C Shift Assignments>> CA :: 60.000 CB :: 32.400 CG :: 25.500 CD :: 29.400 CE :: 41.800 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 :: 8.970 HA :: 4.110 HB2 :: 1.960 HB3 :: 1.960 HG2 :: 1.490 HG3 :: 1.820 HD2 :: 1.700 HD3 :: 1.640 HE2 :: 2.970 HE3 :: 2.970 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 122.700 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.A83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.52 M 0.45 I 0.01 HN Overlap>> 1.E32 1.E32 C Shift Assignments>> CA :: 54.200 CB :: 18.000 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.040 HA :: 4.270 HB1 :: 1.560 HB2 :: 1.560 HB3 :: 1.560 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.900 Ave N Shift Values>> N :: 123.23(3.7) 1.A84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.64 M 0.34 C Shift Assignments>> CA :: 53.500 CB :: 18.300 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.750 HA :: 4.260 HB1 :: 1.470 HB2 :: 1.470 HB3 :: 1.470 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.100 Ave N Shift Values>> N :: 123.23(3.7) 1.S85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 1 C Shift Assignments>> CA :: 60.200 CB :: 63.300 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.770 HA :: 4.280 HB2 :: 3.930 HB3 :: 4.010 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 :: 113.000 Ave N Shift Values>> N :: 116.3(3.95) 1.K86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.64 R 0.29 M 0.04 C Shift Assignments>> CA :: 56.500 CB :: 32.700 CG :: 24.800 CD :: 28.800 CE :: 41.800 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 :: 7.680 HA :: 4.350 HB2 :: 1.810 HB3 :: 1.950 HG2 :: 1.430 HG3 :: 1.490 HD2 :: 1.690 HD3 :: 1.690 HE2 :: 2.960 HE3 :: 2.960 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 120.300 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.Q87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.34 K 0.31 E 0.15 M 0.11 R 0.06 C Shift Assignments>> CA :: 56.000 CB :: 29.400 CG :: 33.800 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 :: 7.850 HA :: 4.340 HB2 :: 2.010 HB3 :: 2.130 HG2 :: 2.330 HG3 :: 2.330 HE21 :: 6.740 HE22 :: 7.470 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 :: 118.400 NE2 :: 111.500 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.G88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.08 R 0.02 C Shift Assignments>> CA :: 45.700 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.270 HA2 :: 3.980 HA3 :: 3.980 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.200 Ave N Shift Values>> N :: 109.91(4.29) 1.N89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.47 D 0.31 L 0.07 Y 0.06 F 0.06 HN Overlap>> 1.K24 1.K24 C Shift Assignments>> CA :: 52.300 CB :: 39.700 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 :: 8.050 HA :: 4.840 HB2 :: 2.920 HB3 :: 2.960 HD21 :: 7.030 HD22 :: 7.630 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 :: 118.100 ND2 :: 112.700 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.A90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.61 A 0.31 I 0.05 V 0.01 C Shift Assignments>> CA :: 55.700 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 :: 8.970 HA :: 4.110 HB1 :: 1.530 HB2 :: 1.530 HB3 :: 1.530 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.900 Ave N Shift Values>> N :: 123.23(3.7) 1.E91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.46 I 0.37 K 0.1 Q 0.03 M 0.02 HN Overlap>> 1.Q31 1.I78 1.Q31 1.I78 1.V48 1.V48 C Shift Assignments>> CA :: 59.600 CB :: 29.100 CG :: 36.400 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 :: 8.390 HA :: 4.090 HB2 :: 2.070 HB3 :: 2.130 HG2 :: 2.300 HG3 :: 2.300 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 :: 119.300 Ave N Shift Values>> N :: 120.68(3.68) 1.Q92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.33 K 0.32 E 0.16 R 0.09 I 0.03 M 0.03 C Shift Assignments>> CA :: 58.200 CB :: 28.300 CG :: 34.000 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 :: 8.280 HA :: 4.110 HB2 :: 2.080 HB3 :: 2.080 HG2 :: 2.460 HG3 :: 2.360 HE21 :: 6.720 HE22 :: 7.450 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 120.000 NE2 :: 111.100 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.F93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.52 Y 0.47 C Shift Assignments>> CA :: 61.400 CB :: 39.100 CD2 :: 131.500 CE2 :: 130.800 CZ :: 128.900 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 :: 8.420 HA :: 4.270 HB2 :: 3.030 HB3 :: 3.370 HD1 :: 7.170 HD2 :: 7.170 HE1 :: 7.230 HE2 :: 7.230 HZ :: 7.020 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 121.700 Ave N Shift Values>> N :: 120.69(4.18) 1.A94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.66 A 0.27 I 0.06 C Shift Assignments>> CA :: 55.500 CB :: 17.500 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.430 HA :: 3.650 HB1 :: 1.450 HB2 :: 1.450 HB3 :: 1.450 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.200 Ave N Shift Values>> N :: 123.23(3.7) 1.S95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 1 C Shift Assignments>> CA :: 61.600 CB :: 62.600 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.740 HA :: 4.110 HB2 :: 3.900 HB3 :: 3.870 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 :: 112.600 Ave N Shift Values>> N :: 116.3(3.95) 1.L96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.96 R 0.03 C Shift Assignments>> CA :: 57.700 CB :: 40.800 CG :: 27.000 CD1 :: 24.200 CD2 :: 24.900 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 :: 7.690 HA :: 3.900 HB2 :: 1.700 HB3 :: 1.430 HG :: 1.150 HD11 :: 0.490 HD12 :: 0.490 HD13 :: 0.490 HD21 :: 0.290 HD22 :: 0.290 HD23 :: 0.290 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 :: 124.800 Ave N Shift Values>> N :: 121.98(4.07) 1.V97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 HN Overlap>> 1.V48 1.V48 C Shift Assignments>> CA :: 67.400 CB :: 30.700 CG1 :: 23.400 CG2 :: 24.100 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 :: 8.310 HA :: 3.380 HB :: 1.870 HG11 :: 0.860 HG12 :: 0.860 HG13 :: 0.860 HG21 :: 0.380 HG22 :: 0.380 HG23 :: 0.380 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 :: 119.400 Ave N Shift Values>> N :: 121.02(4.96) 1.Q98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.31 Q 0.3 E 0.15 R 0.09 I 0.07 P 0.02 M 0.02 C Shift Assignments>> CA :: 59.500 CB :: 28.200 CG :: 34.000 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 :: 8.280 HA :: 3.980 HB2 :: 2.120 HB3 :: 2.200 HG2 :: 2.350 HG3 :: 2.350 HE21 :: 6.750 HE22 :: 7.220 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 119.100 NE2 :: 110.800 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.Q99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.32 K 0.32 E 0.17 R 0.08 I 0.05 M 0.02 C Shift Assignments>> CA :: 58.800 CB :: 28.400 CG :: 34.000 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 :: 7.930 HA :: 4.030 HB2 :: 2.100 HB3 :: 2.100 HG2 :: 2.370 HG3 :: 2.290 HE21 :: 6.980 HE22 :: 6.550 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 120.400 NE2 :: 112.300 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.H100 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.79 H 0.2 C Shift Assignments>> CA :: 57.800 CB :: 29.400 CD2 :: 126.800 CE1 :: 138.300 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 :: 9.030 HA :: 4.220 HB2 :: 3.510 HB3 :: 3.240 HD1 :: 11.660 HD2 :: 6.870 HE1 :: 7.400 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 :: 121.000 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.L101 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.6 R 0.32 K 0.05 G 0.01 C Shift Assignments>> CA :: 58.800 CB :: 41.800 CG :: 27.500 CD1 :: 25.300 CD2 :: 26.600 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 :: 9.200 HA :: 3.720 HB2 :: 1.850 HB3 :: 1.640 HG :: 1.520 HD11 :: 0.860 HD12 :: 0.860 HD13 :: 0.860 HD21 :: 0.860 HD22 :: 0.860 HD23 :: 0.860 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 :: 121.000 Ave N Shift Values>> N :: 121.98(4.07) 1.Q102 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.3 K 0.3 E 0.19 I 0.09 R 0.07 M 0.01 P 0.01 C Shift Assignments>> CA :: 59.200 CB :: 28.100 CG :: 34.300 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 :: 7.900 HA :: 4.060 HB2 :: 2.210 HB3 :: 2.300 HG2 :: 2.460 HG3 :: 2.560 HE21 :: 6.850 HE22 :: 7.440 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 :: 117.900 NE2 :: 111.400 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.D103 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.26 Y 0.22 L 0.14 K 0.13 D 0.12 I 0.05 N 0.02 R 0.02 C Shift Assignments>> CA :: 57.300 CB :: 40.600 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 :: 7.950 HA :: 4.390 HB2 :: 3.170 HB3 :: 2.280 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 :: 120.900 Ave N Shift Values>> N :: 120.73(4.2) 1.E104 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.34 K 0.25 Q 0.24 I 0.07 M 0.05 R 0.02 HN Overlap>> 1.E74 1.H81 1.E74 1.H81 C Shift Assignments>> CA :: 58.300 CB :: 29.200 CG :: 35.000 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 :: 8.520 HA :: 3.810 HB2 :: 2.220 HB3 :: 1.780 HG2 :: 2.320 HG3 :: 2.550 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 :: 117.300 Ave N Shift Values>> N :: 120.68(3.68) 1.Q105 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.31 K 0.29 E 0.17 R 0.09 I 0.08 M 0.01 C Shift Assignments>> CA :: 58.900 CB :: 27.700 CG :: 34.300 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 :: 8.350 HA :: 3.960 HB2 :: 2.070 HB3 :: 2.230 HG2 :: 2.360 HG3 :: 2.500 HE21 :: 6.760 HE22 :: 7.380 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 :: 117.700 NE2 :: 110.200 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.R106 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.72 K 0.11 G 0.09 L 0.05 C Shift Assignments>> CA :: 59.300 CB :: 29.000 CG :: 27.700 CD :: 43.000 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 :: 7.490 HA :: 4.220 HB2 :: 1.950 HB3 :: 2.220 HG2 :: 1.780 HG3 :: 1.710 HD2 :: 3.420 HD3 :: 3.240 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 :: 121.000 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.H107 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.55 W 0.44 C Shift Assignments>> CA :: 57.900 CB :: 30.700 CD2 :: 118.300 CE1 :: 139.000 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 :: 8.530 HA :: 4.380 HB2 :: 3.220 HB3 :: 3.790 HD2 :: 6.910 HE1 :: 7.870 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 120.300 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.V108 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> CA :: 67.500 CB :: 31.800 CG1 :: 21.400 CG2 :: 24.000 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 :: 8.000 HA :: 3.480 HB :: 2.180 HG11 :: 0.920 HG12 :: 0.920 HG13 :: 0.920 HG21 :: 1.040 HG22 :: 1.040 HG23 :: 1.040 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 :: 116.300 Ave N Shift Values>> N :: 121.02(4.96) 1.E109 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.5 I 0.34 K 0.08 M 0.03 Q 0.02 HN Overlap>> 1.I17 1.I17 C Shift Assignments>> CA :: 59.400 CB :: 29.500 CG :: 36.600 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 :: 7.750 HA :: 4.050 HB2 :: 2.120 HB3 :: 2.260 HG2 :: 2.520 HG3 :: 2.250 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 :: 119.100 Ave N Shift Values>> N :: 120.68(3.68) 1.E110 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.52 I 0.29 K 0.1 M 0.03 Q 0.03 HN Overlap>> 1.Q12 1.Q12 C Shift Assignments>> CA :: 59.000 CB :: 29.400 CG :: 36.500 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 :: 8.600 HA :: 4.010 HB2 :: 2.040 HB3 :: 2.300 HG2 :: 2.430 HG3 :: 2.260 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 :: 118.500 Ave N Shift Values>> N :: 120.68(3.68) 1.I111 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> CA :: 64.800 CB :: 38.000 CG1 :: 28.700 CG2 :: 19.100 CD1 :: 14.200 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 :: 3.620 HB :: 1.940 HG12 :: 0.860 HG13 :: 1.860 HG21 :: 0.890 HG22 :: 0.890 HG23 :: 0.890 HD11 :: 0.730 HD12 :: 0.730 HD13 :: 0.730 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 118.300 Ave N Shift Values>> N :: 121.6(4.72) 1.E112 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.53 I 0.37 M 0.04 K 0.03 HN Overlap>> 1.L4 1.L4 C Shift Assignments>> CA :: 58.700 CB :: 30.100 CG :: 37.600 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 :: 8.320 HA :: 4.040 HB2 :: 2.000 HB3 :: 2.120 HG2 :: 2.490 HG3 :: 2.130 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 :: 117.900 Ave N Shift Values>> N :: 120.68(3.68) 1.K113 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.65 R 0.28 M 0.05 C Shift Assignments>> CA :: 57.800 CB :: 32.800 CG :: 25.100 CD :: 29.500 CE :: 41.800 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 :: 7.550 HA :: 4.130 HB2 :: 1.900 HB3 :: 1.900 HG2 :: 1.500 HG3 :: 1.620 HD2 :: 1.710 HD3 :: 1.710 HE2 :: 2.930 HE3 :: 2.930 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 :: 118.300 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.K114 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.66 R 0.26 M 0.04 C Shift Assignments>> CA :: 55.200 CB :: 32.700 CG :: 24.700 CD :: 28.800 CE :: 41.800 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 :: 7.960 HA :: 4.420 HB2 :: 1.780 HB3 :: 1.910 HG2 :: 1.470 HG3 :: 1.470 HD2 :: 1.670 HD3 :: 1.670 HE2 :: 2.980 HE3 :: 2.980 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 120.600 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.N115 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.3 L 0.16 N 0.15 F 0.13 Y 0.12 K 0.07 I 0.01 R 0.01 C Shift Assignments>> CA :: 54.800 CB :: 40.400 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 :: 7.770 HA :: 4.450 HB2 :: 2.750 HB3 :: 2.660 HD21 :: 6.700 HD22 :: 7.520 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 :: 124.700 ND2 :: 111.900 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 2.ZIN1 Overall Status: Residue type ZIN not supported. 3.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 114 #Clerical: 0 #Suspicious: 1 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 115 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 114 #Suspicious: 1 C Shift Results: #Consistent: 407 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 868 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 N Shift Results: #Consistent: 126 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.H77 HD2 = 4.950(S), Expected = 7.08, Std = 0.5000, ChiSquare = 2.0443e-05 1.H77 SRO Rule Break>> HA > HB3 : 0.995208761122519