Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.M1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.D2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.D3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.18 L 0.18 D 0.15 F 0.14 C 0.12 Y 0.11 R 0.05 N 0.02 I 0.01 C Shift Assignments>> CA :: 56.230 CB :: 41.230 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 :: 8.560 HA :: 4.480 HB2 :: 2.670 HB3 :: 2.720 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 :: 122.810 Ave N Shift Values>> N :: 120.73(4.2) 1.I4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.85 C 0.14 C Shift Assignments>> CA :: 63.710 CB :: 37.760 CG1 :: 27.200 CG2 :: 17.000 CD1 :: 13.400 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 :: 8.270 HA :: 3.930 HB :: 1.680 HG12 :: 0.970 HG21 :: 0.600 HG22 :: 0.600 HG23 :: 0.600 HD11 :: 0.710 HD12 :: 0.710 HD13 :: 0.710 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 :: 119.360 Ave N Shift Values>> N :: 121.6(4.72) 1.Y5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.57 C 0.42 C Shift Assignments>> CA :: 59.680 CB :: 37.840 CD1 :: 132.700 CE1 :: 118.600 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 :: 7.650 HA :: 4.500 HB2 :: 2.940 HB3 :: 3.100 HD1 :: 7.080 HE1 :: 6.820 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 :: 120.780 Ave N Shift Values>> N :: 120.79(4.69) 1.K6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.4 C 0.37 R 0.19 M 0.01 G 0.01 HN Overlap>> 1.K86 1.K86 1.I133 1.I133 C Shift Assignments>> CA :: 59.670 CB :: 32.540 CG :: 25.400 CD :: 29.400 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 :: 7.900 HA :: 4.010 HB2 :: 1.880 HG2 :: 1.460 HD2 :: 1.730 HE2 :: 3.020 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 :: 120.740 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.A7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.48 A 0.45 C 0.02 I 0.02 C Shift Assignments>> CA :: 54.540 CB :: 18.050 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.950 HA :: 4.170 HB1 :: 1.430 HB2 :: 1.430 HB3 :: 1.430 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.370 Ave N Shift Values>> N :: 123.23(3.7) 1.A8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.47 M 0.46 C 0.03 I 0.02 HN Overlap>> 1.V44 1.V44 C Shift Assignments>> CA :: 54.590 CB :: 18.470 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.550 HA :: 4.197 HB1 :: 1.580 HB2 :: 1.580 HB3 :: 1.580 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.030 Ave N Shift Values>> N :: 123.23(3.7) 1.V9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.94 C 0.05 C Shift Assignments>> CA :: 66.150 CB :: 31.900 CG1 :: 22.000 CG2 :: 23.200 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 :: 8.120 HA :: 3.610 HB :: 2.230 HG11 :: 0.960 HG12 :: 0.960 HG13 :: 0.960 HG21 :: 1.010 HG22 :: 1.010 HG23 :: 1.010 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 :: 119.010 Ave N Shift Values>> N :: 121.02(4.96) 1.E10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.36 C 0.35 I 0.15 K 0.07 M 0.03 Q 0.02 HN Overlap>> 1.E135 1.E135 C Shift Assignments>> CA :: 58.250 CB :: 29.470 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 :: 7.830 HA :: 4.130 HB2 :: 2.140 HG2 :: 2.340 HG3 :: 2.470 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 :: 118.710 Ave N Shift Values>> N :: 120.68(3.68) 1.Q11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.26 C 0.24 K 0.22 E 0.14 M 0.08 R 0.03 HN Overlap>> 1.F104 1.F104 C Shift Assignments>> CA :: 55.670 CB :: 29.410 CG :: 34.200 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 :: 7.400 HA :: 4.310 HB2 :: 2.070 HB3 :: 2.340 HG2 :: 2.510 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 :: 114.950 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.L12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.4 C 0.27 R 0.21 G 0.07 A 0.02 C Shift Assignments>> CA :: 55.130 CB :: 43.180 CG :: 26.400 CD1 :: 27.400 CD2 :: 23.200 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 :: 7.370 HA :: 4.510 HB2 :: 1.390 HB3 :: 1.930 HG :: 2.115 HD11 :: 0.990 HD12 :: 0.990 HD13 :: 0.990 HD21 :: 0.920 HD22 :: 0.920 HD23 :: 0.920 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 :: 120.730 Ave N Shift Values>> N :: 121.98(4.07) 1.T13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.85 C 0.14 C Shift Assignments>> CA :: 60.740 CB :: 71.080 CG2 :: 22.000 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 :: 8.910 HA :: 4.440 HB :: 4.830 HG21 :: 1.410 HG22 :: 1.410 HG23 :: 1.410 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 113.840 Ave N Shift Values>> N :: 115.7(5.05) 1.E14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.31 I 0.23 K 0.07 Q 0.02 M 0.01 C Shift Assignments>> CA :: 59.790 CB :: 29.320 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 :: 8.990 HA :: 3.960 HB2 :: 2.060 HG2 :: 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 :: 121.610 Ave N Shift Values>> N :: 120.68(3.68) 1.E15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.37 C 0.32 E 0.25 K 0.03 C Shift Assignments>> CA :: 60.310 CB :: 29.150 CG :: 36.900 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 :: 8.580 HA :: 4.050 HB2 :: 2.000 HG2 :: 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 :: 117.650 Ave N Shift Values>> N :: 120.68(3.68) 1.Q16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 E 0.26 Q 0.15 K 0.15 I 0.06 M 0.05 R 0.01 C Shift Assignments>> CA :: 58.740 CB :: 29.660 CG :: 35.000 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 :: 7.830 HA :: 3.810 HB2 :: 1.520 HG2 :: 2.230 HG3 :: 2.310 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 :: 119.600 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.K17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 R 0.29 K 0.14 G 0.01 C Shift Assignments>> CA :: 61.640 CB :: 32.030 CG :: 27.400 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 :: 8.380 HA :: 3.860 HB2 :: 1.990 HB3 :: 2.030 HG2 :: 1.450 HD2 :: 1.770 HE2 :: 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 :: 118.010 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.N18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 Y 0.2 F 0.13 N 0.12 E 0.12 D 0.06 I 0.03 M 0.02 L 0.01 HN Overlap>> 1.I36 1.I36 C Shift Assignments>> CA :: 55.960 CB :: 37.850 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 :: 8.500 HA :: 4.550 HB2 :: 2.820 HB3 :: 2.970 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 117.470 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.E19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.32 I 0.21 K 0.07 Q 0.03 M 0.01 C Shift Assignments>> CA :: 59.540 CB :: 29.280 CG :: 36.230 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 :: 8.020 HA :: 4.190 HG2 :: 2.230 HG3 :: 2.430 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 123.320 Ave N Shift Values>> N :: 120.68(3.68) 1.F20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 Y 0.34 F 0.25 C Shift Assignments>> CA :: 58.200 CB :: 37.410 CD1 :: 130.300 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 :: 8.500 HA :: 5.040 HB2 :: 3.520 HB3 :: 3.560 HD1 :: 7.170 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 119.200 Ave N Shift Values>> N :: 120.69(4.18) 1.K21 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 G 0.41 R 0.05 M 0.01 C Shift Assignments>> CA :: 58.950 CB :: 32.210 CG :: 24.600 CD :: 27.700 CE :: 45.900(S) 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 :: 8.920 HA :: 3.960 HB2 :: 1.790 HB3 :: 2.010 HG2 :: 0.690 HG3 :: 1.040 HD2 :: 1.280 HD3 :: 1.380 HE2 :: 3.100 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 :: 121.780 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.A22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.54 A 0.38 I 0.03 C 0.02 HN Overlap>> 1.E96 1.E96 C Shift Assignments>> CA :: 54.890 CB :: 17.840 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.890 HA :: 4.200 HB1 :: 1.550 HB2 :: 1.550 HB3 :: 1.550 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.140 Ave N Shift Values>> N :: 123.23(3.7) 1.A23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.46 A 0.45 C 0.03 I 0.02 C Shift Assignments>> CA :: 54.750 CB :: 18.720 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.490 HA :: 4.260 HB1 :: 1.790 HB2 :: 1.790 HB3 :: 1.790 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 118.830 Ave N Shift Values>> N :: 123.23(3.7) 1.F24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.44 F 0.22 C 0.15 Y 0.15 K 0.01 C Shift Assignments>> CA :: 62.240 CB :: 40.380 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 :: 8.390 HA :: 3.610 HB2 :: 2.810 HB3 :: 3.200 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 119.260 Ave N Shift Values>> N :: 120.69(4.18) 1.D25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.21 Y 0.19 C 0.16 D 0.13 L 0.11 K 0.07 I 0.04 N 0.03 C Shift Assignments>> CA :: 56.780 CB :: 40.280 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 :: 8.740 HA :: 4.370 HB2 :: 2.520 HB3 :: 2.760 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 :: 115.840 Ave N Shift Values>> N :: 120.73(4.2) 1.I26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.86 C 0.13 C Shift Assignments>> CA :: 63.940 CB :: 37.530 CG1 :: 28.550 CG2 :: 16.700 CD1 :: 13.100 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 :: 7.270 HA :: 3.670 HB :: 1.820 HG12 :: 1.180 HG13 :: 1.630 HG21 :: 0.440 HG22 :: 0.440 HG23 :: 0.440 HD11 :: 0.830 HD12 :: 0.830 HD13 :: 0.830 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 :: 119.110 Ave N Shift Values>> N :: 121.6(4.72) 1.F27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> Y 0.81 F 0.18 C Shift Assignments>> CE1 :: 132.100 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> HA :: 4.350 HB2 :: 2.640 HB3 :: 3.080 HE1 :: 7.260 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) 1.V28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.78 C 0.21 C Shift Assignments>> CA :: 62.800 CB :: 31.800 CG1 :: 21.400 CG2 :: 21.400 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>> HA :: 3.950 HB :: 1.950 HG11 :: 0.550 HG12 :: 0.550 HG13 :: 0.550 HG21 :: 0.680 HG22 :: 0.680 HG23 :: 0.680 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) 1.L29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.6 C 0.35 R 0.02 C Shift Assignments>> CA :: 56.390 CB :: 40.990 CG :: 26.900 CD1 :: 25.100 CD2 :: 23.800 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 :: 7.680 HA :: 4.110 HB2 :: 1.610 HB3 :: 1.780 HG :: 1.610 HD11 :: 0.900 HD12 :: 0.900 HD13 :: 0.900 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 :: 122.870 Ave N Shift Values>> N :: 121.98(4.07) 1.G30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 L 0.08 C 0.08 R 0.02 C Shift Assignments>> CA :: 45.430 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.390 HA2 :: 3.850 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 :: 108.480 Ave N Shift Values>> N :: 109.91(4.29) 1.A31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.76 M 0.19 C 0.02 L 0.01 C Shift Assignments>> CA :: 52.450 CB :: 19.480 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.800 HA :: 4.380 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 :: 123.880 Ave N Shift Values>> N :: 123.23(3.7) 1.E32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.36 C 0.34 I 0.12 K 0.08 M 0.04 Q 0.03 C Shift Assignments>> CA :: 58.390 CB :: 29.780 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 :: 8.820 HA :: 4.160 HB2 :: 2.080 HG2 :: 2.330 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 123.250 Ave N Shift Values>> N :: 120.68(3.68) 1.D33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.31 N 0.16 L 0.16 C 0.11 K 0.07 F 0.07 Y 0.06 R 0.01 C Shift Assignments>> CA :: 53.570 CB :: 40.830 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 :: 8.260 HA :: 4.690 HB2 :: 2.710 HB3 :: 2.910 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 :: 117.370 Ave N Shift Values>> N :: 120.73(4.2) 1.G34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.12 L 0.05 C Shift Assignments>> CA :: 46.390 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.960 HA2 :: 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 :: 106.730 Ave N Shift Values>> N :: 109.91(4.29) 1.S35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.94 T 0.05 C Shift Assignments>> CA :: 57.440 CB :: 65.880 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 :: 5.040 HB2 :: 4.740 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 :: 113.280 Ave N Shift Values>> N :: 116.3(3.95) 1.I36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.63 C 0.36 HN Overlap>> 1.N18 1.N18 C Shift Assignments>> CA :: 59.800 CB :: 40.700 CG1 :: 26.690 CG2 :: 17.100 CD1 :: 14.500 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 :: 8.510 HA :: 4.380 HB :: 1.690 HG12 :: 0.780 HG13 :: 1.310 HG21 :: 0.580 HG22 :: 0.580 HG23 :: 0.580 HD11 :: 0.490 HD12 :: 0.490 HD13 :: 0.490 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 :: 117.450 Ave N Shift Values>> N :: 121.6(4.72) 1.S37 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.T38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> T 0.95 C 0.04 C Shift Assignments>> CA :: 65.900 CB :: 67.800 CG2 :: 22.900 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>> HA :: 3.770 HB :: 4.260 HG21 :: 1.150 HG22 :: 1.150 HG23 :: 1.150 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) 1.K39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.39 C 0.36 R 0.2 M 0.02 HN Overlap>> 1.D65 1.R83 1.D65 1.R83 C Shift Assignments>> CA :: 58.800 CB :: 32.200 CG :: 25.100 CD :: 29.110 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 :: 8.070 HA :: 4.140 HB2 :: 1.840 HG2 :: 1.490 HD2 :: 1.730 HE2 :: 3.040 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 :: 120.500 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.E40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.38 C 0.36 K 0.07 I 0.07 M 0.06 Q 0.02 C Shift Assignments>> CA :: 56.860 CB :: 29.870 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 :: 7.650 HA :: 4.410 HG2 :: 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 :: 117.380 Ave N Shift Values>> N :: 120.68(3.68) 1.L41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.52 C 0.32 R 0.11 G 0.01 C Shift Assignments>> CA :: 57.780 CB :: 42.280 CG :: 27.200 CD1 :: 25.400 CD2 :: 24.400 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 :: 7.690 HA :: 3.860 HB2 :: 1.620 HG :: 1.760 HD11 :: 0.890 HD12 :: 0.890 HD13 :: 0.890 HD21 :: 0.890 HD22 :: 0.890 HD23 :: 0.890 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 :: 119.340 Ave N Shift Values>> N :: 121.98(4.07) 1.G42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.49 C 0.27 P 0.11 A 0.06 N 0.02 L 0.02 C Shift Assignments>> CA :: 47.830 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.630 HA2 :: 3.540 HA3 :: 3.880 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 106.480 Ave N Shift Values>> N :: 109.91(4.29) 1.K43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 K 0.36 R 0.23 M 0.01 G 0.01 C Shift Assignments>> CA :: 59.590 CB :: 32.460 CG :: 25.400 CD :: 29.800 CE :: 42.310 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 :: 7.350 HA :: 4.000 HB2 :: 1.840 HD2 :: 1.420 HD3 :: 1.590 HE2 :: 3.020 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 :: 121.040 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.V44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.94 C 0.05 HN Overlap>> 1.A8 1.A8 C Shift Assignments>> CA :: 65.900 CB :: 31.580 CG1 :: 21.700 CG2 :: 22.400 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 :: 7.510 HA :: 3.520 HB :: 1.990 HG11 :: 0.740 HG12 :: 0.740 HG13 :: 0.740 HG21 :: 0.680 HG22 :: 0.680 HG23 :: 0.680 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 :: 120.040 Ave N Shift Values>> N :: 121.02(4.96) 1.M45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 Q 0.2 M 0.18 E 0.11 K 0.1 R 0.01 HN Overlap>> 1.S89 1.S89 C Shift Assignments>> CA :: 58.710 CB :: 31.280 CG :: 33.400 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 8.240 HA :: 4.120 HB2 :: 1.790 HG2 :: 2.560 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 116.180 Ave N Shift Values>> N :: 120.1(3.88) 1.R46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.42 C 0.37 G 0.1 K 0.08 C Shift Assignments>> CA :: 59.170 CB :: 30.030 CG :: 28.400 CD :: 43.500 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 :: 7.940 HA :: 4.610 HB2 :: 1.940 HG2 :: 1.820 HD2 :: 3.210 HD3 :: 3.290 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 :: 119.000 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.M47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 M 0.47 C Shift Assignments>> CA :: 59.020 CB :: 32.550 CG :: 32.510 CE :: 17.300 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 8.000 HA :: 4.290 HB2 :: 2.500 HB3 :: 2.770 HG2 :: 2.910 HE1 :: 2.240 HE2 :: 2.240 HE3 :: 2.240 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 121.840 Ave N Shift Values>> N :: 120.1(3.88) 1.L48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.45 C 0.31 R 0.12 A 0.08 G 0.01 C Shift Assignments>> CA :: 54.480 CB :: 42.100 CG :: 26.700 CD1 :: 22.700 CD2 :: 26.810 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 :: 7.530 HA :: 4.560 HB2 :: 1.890 HG :: 1.980 HD11 :: 1.120 HD12 :: 1.120 HD13 :: 1.120 HD21 :: 1.050 HD22 :: 1.050 HD23 :: 1.050 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 :: 117.800 Ave N Shift Values>> N :: 121.98(4.07) 1.G49 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>> CA :: 45.880 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.870 HA2 :: 3.850 HA3 :: 4.260 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.320 Ave N Shift Values>> N :: 109.91(4.29) 1.Q50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.3 C 0.27 Q 0.22 K 0.11 E 0.06 R 0.01 C Shift Assignments>> CA :: 54.070 CB :: 30.920 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 :: 8.170 HA :: 4.520 HG2 :: 2.200 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 :: 118.810 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.N51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.48 D 0.23 C 0.14 L 0.04 Y 0.03 F 0.03 C Shift Assignments>> CA :: 51.310 CB :: 39.490 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 :: 8.690 HA :: 4.740 HB2 :: 2.860 HB3 :: 3.310 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 :: 116.870 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.P52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.75 C 0.24 C Shift Assignments>> CA :: 62.500 CB :: 31.600 CG :: 27.500 CD :: 49.780 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 :: 4.760 HB2 :: 1.970 HB3 :: 2.230 HG2 :: 1.910 HD2 :: 3.340 HD3 :: 3.600 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.T53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.78 C 0.19 S 0.01 C Shift Assignments>> CA :: 60.500 CB :: 68.100 CG2 :: 22.500 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 :: 8.800 HA :: 4.920 HB :: 4.810 HG21 :: 1.410 HG22 :: 1.410 HG23 :: 1.410 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 :: 114.400 Ave N Shift Values>> N :: 115.7(5.05) 1.P54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.77 C 0.22 C Shift Assignments>> CA :: 66.300 CB :: 31.700 CG :: 28.400 CD :: 50.200 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 :: 4.190 HB2 :: 2.010 HB3 :: 2.420 HG2 :: 1.940 HG3 :: 2.270 HD2 :: 3.940 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.E55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.44 C 0.32 E 0.2 K 0.02 C Shift Assignments>> CA :: 60.470 CB :: 28.840 CG :: 37.200 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 :: 8.800 HA :: 4.040 HB2 :: 2.000 HG2 :: 2.480 HG3 :: 2.270 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 :: 117.470 Ave N Shift Values>> N :: 120.68(3.68) 1.E56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 E 0.34 I 0.21 K 0.03 M 0.03 C Shift Assignments>> CA :: 58.850 CB :: 30.020 CG :: 37.200 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 :: 7.790 HA :: 4.030 HB2 :: 1.890 HG2 :: 2.330 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 :: 121.600 Ave N Shift Values>> N :: 120.68(3.68) 1.L57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 C 0.34 R 0.08 G 0.01 C Shift Assignments>> CA :: 57.870 CB :: 42.080 CG :: 27.100 CD1 :: 25.000 CD2 :: 24.700 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 :: 8.550 HA :: 4.056 HB2 :: 1.600 HB3 :: 1.690 HG :: 1.600 HD11 :: 0.840 HD12 :: 0.840 HD13 :: 0.840 HD21 :: 0.840 HD22 :: 0.840 HD23 :: 0.840 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 :: 120.440 Ave N Shift Values>> N :: 121.98(4.07) 1.Q58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.27 K 0.24 Q 0.24 R 0.09 E 0.08 M 0.02 I 0.02 HN Overlap>> 1.K138 1.K138 C Shift Assignments>> CA :: 58.420 CB :: 28.300 CG :: 33.600 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 :: 7.910 HA :: 3.840 HB2 :: 2.120 HB3 :: 2.160 HG2 :: 2.420 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 :: 117.520 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.E59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.33 C 0.33 I 0.19 K 0.07 Q 0.02 M 0.02 C Shift Assignments>> CA :: 59.370 CB :: 29.490 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 :: 7.690 HA :: 4.070 HG2 :: 2.230 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 :: 118.290 Ave N Shift Values>> N :: 120.68(3.68) 1.M60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.18 C 0.18 R 0.14 K 0.14 Q 0.13 I 0.12 M 0.03 V 0.03 C Shift Assignments>> CA :: 59.000 CB :: 29.500 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 7.880 HA :: 4.020 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 117.700 Ave N Shift Values>> N :: 120.1(3.88) 1.I61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.93 C 0.06 C Shift Assignments>> CA :: 66.100 CB :: 38.000 CG1 :: 30.400 CG2 :: 17.100 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>> HA :: 3.340 HB :: 1.900 HG12 :: 0.780 HG21 :: 0.870 HG22 :: 0.870 HG23 :: 0.870 HD11 :: 0.800 HD12 :: 0.800 HD13 :: 0.800 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) 1.D62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.22 Y 0.2 C 0.16 L 0.11 D 0.1 K 0.09 I 0.04 N 0.02 R 0.01 C Shift Assignments>> CA :: 57.200 CB :: 40.400 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 :: 8.190 HA :: 4.340 HB2 :: 2.720 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 :: 118.400 Ave N Shift Values>> N :: 120.73(4.2) 1.E63 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 7.550 HA :: 4.210 HB2 :: 2.040 HG2 :: 2.260 HG3 :: 2.430 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 :: 116.100 Ave N Shift Values>> N :: 120.68(3.68) 1.V64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.81 C 0.18 C Shift Assignments>> CA :: 63.200 CB :: 32.200 CG1 :: 21.400 CG2 :: 21.400 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 :: 7.980 HA :: 4.240 HB :: 2.270 HG11 :: 0.910 HG12 :: 0.910 HG13 :: 0.910 HG21 :: 0.910 HG22 :: 0.910 HG23 :: 0.910 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) 1.D65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.42 D 0.22 C 0.14 Y 0.07 F 0.06 L 0.04 HN Overlap>> 1.K39 1.K39 1.E76 1.R83 1.E76 1.R83 C Shift Assignments>> CA :: 52.930 CB :: 39.170 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 :: 8.150 HA :: 4.980 HB2 :: 2.220 HB3 :: 2.930 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 :: 120.560 Ave N Shift Values>> N :: 120.73(4.2) 1.E66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.36 C 0.35 I 0.14 M 0.06 K 0.04 Q 0.02 C Shift Assignments>> CA :: 59.120 CB :: 30.460 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 :: 8.310 HA :: 4.070 HB2 :: 2.160 HG2 :: 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 :: 126.860 Ave N Shift Values>> N :: 120.68(3.68) 1.D67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.36 D 0.29 C 0.12 L 0.07 F 0.05 Y 0.05 K 0.01 C Shift Assignments>> CA :: 52.560 CB :: 39.850 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 :: 8.030 HA :: 4.660 HB2 :: 2.770 HB3 :: 3.120 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 :: 114.080 Ave N Shift Values>> N :: 120.73(4.2) 1.G68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.73 C 0.19 L 0.03 A 0.01 C Shift Assignments>> CA :: 47.100 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.910 HA2 :: 3.860 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.S69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.97 T 0.02 C Shift Assignments>> CA :: 60.130 CB :: 64.800 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.450 HA :: 4.230 HB2 :: 3.950 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 :: 115.850 Ave N Shift Values>> N :: 116.3(3.95) 1.G70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.09 L 0.07 R 0.01 C Shift Assignments>> CA :: 45.790 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 10.770 HA2 :: 3.620 HA3 :: 4.230 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 116.310 Ave N Shift Values>> N :: 109.91(4.29) 1.T71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.69 T 0.28 A 0.01 C Shift Assignments>> CA :: 58.420 CB :: 72.980 CG2 :: 22.600 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 :: 7.850 HA :: 4.990 HB :: 4.020 HG21 :: 1.100 HG22 :: 1.100 HG23 :: 1.100 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 :: 109.830 Ave N Shift Values>> N :: 115.7(5.05) 1.V72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.62 C 0.37 C Shift Assignments>> CA :: 61.020 CB :: 33.720 CG1 :: 21.800 CG2 :: 21.800 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 :: 9.700 HA :: 5.140 HB :: 2.200 HG11 :: 0.880 HG12 :: 0.880 HG13 :: 0.880 HG21 :: 1.180 HG22 :: 1.180 HG23 :: 1.180 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 :: 126.380 Ave N Shift Values>> N :: 121.02(4.96) 1.D73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.3 L 0.22 C 0.11 N 0.1 K 0.09 R 0.06 F 0.04 Y 0.03 C Shift Assignments>> CA :: 52.550 CB :: 41.880 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 :: 8.650 HA :: 5.190 HB2 :: 2.690 HB3 :: 3.270 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 :: 127.420 Ave N Shift Values>> N :: 120.73(4.2) 1.F74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.43 Y 0.18 C 0.17 F 0.17 E 0.01 C Shift Assignments>> CA :: 61.450 CB :: 38.550 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 :: 8.860 HA :: 3.910 HB2 :: 3.090 HB3 :: 3.120 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 :: 118.600 Ave N Shift Values>> N :: 120.69(4.18) 1.D75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.24 Y 0.21 C 0.16 K 0.1 L 0.09 D 0.07 I 0.06 R 0.01 N 0.01 HN Overlap>> 1.D151 1.K138 1.D139 1.D151 1.K138 1.D139 C Shift Assignments>> CA :: 57.890 CB :: 40.530 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 :: 7.800 HA :: 4.200 HB2 :: 2.615 HB3 :: 2.720 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 :: 117.440 Ave N Shift Values>> N :: 120.73(4.2) 1.E76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.37 C 0.35 I 0.14 K 0.05 M 0.05 Q 0.01 HN Overlap>> 1.D65 1.D65 C Shift Assignments>> CA :: 58.500 CB :: 30.040 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 :: 8.220 HA :: 4.000 HB2 :: 1.980 HG2 :: 2.510 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 :: 120.520 Ave N Shift Values>> N :: 120.68(3.68) 1.F77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.34 F 0.24 Y 0.2 C 0.16 C Shift Assignments>> CA :: 61.060 CB :: 39.800 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 :: 8.840 HA :: 3.910 HB2 :: 3.090 HB3 :: 3.120 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 :: 121.680 Ave N Shift Values>> N :: 120.69(4.18) 1.L78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 C 0.39 R 0.03 C Shift Assignments>> CA :: 58.090 CB :: 41.550 CG :: 25.800 CD1 :: 26.000 CD2 :: 23.900 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 :: 8.100 HA :: 3.380 HB2 :: 1.820 HG :: 1.090 HD11 :: 0.650 HD12 :: 0.650 HD13 :: 0.650 HD21 :: 0.710 HD22 :: 0.710 HD23 :: 0.710 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 :: 118.620 Ave N Shift Values>> N :: 121.98(4.07) 1.V79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.94 C 0.05 C Shift Assignments>> CA :: 66.620 CB :: 30.930 CG1 :: 21.820 CG2 :: 23.430 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 :: 7.100 HA :: 3.270 HB :: 2.230 HG11 :: 0.670 HG12 :: 0.670 HG13 :: 0.670 HG21 :: 1.030 HG22 :: 1.030 HG23 :: 1.030 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 :: 117.820 Ave N Shift Values>> N :: 121.02(4.96) 1.M80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.47 M 0.35 Q 0.09 E 0.03 K 0.03 C Shift Assignments>> CA :: 59.180 CB :: 32.660 CG :: 32.300 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 7.740 HA :: 3.640 HB2 :: 2.120 HG2 :: 2.510 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 119.170 Ave N Shift Values>> N :: 120.1(3.88) 1.M81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 M 0.31 K 0.17 R 0.07 Q 0.07 C Shift Assignments>> CA :: 56.170 CB :: 30.790 CG :: 31.500 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 8.030 HA :: 4.030 HB2 :: 1.060 HG2 :: 1.260 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 117.540 Ave N Shift Values>> N :: 120.1(3.88) 1.V82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.94 C 0.05 C Shift Assignments>> CA :: 65.780 CB :: 31.220 CG1 :: 21.800 CG2 :: 21.800 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 :: 8.100 HA :: 3.960 HB :: 2.210 HG11 :: 1.000 HG12 :: 1.000 HG13 :: 1.000 HG21 :: 1.140 HG22 :: 1.140 HG23 :: 1.140 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 :: 117.380 Ave N Shift Values>> N :: 121.02(4.96) 1.R83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.45 C 0.37 G 0.08 K 0.07 HN Overlap>> 1.K39 1.D65 1.K39 1.D65 C Shift Assignments>> CA :: 59.040 CB :: 30.060 CG :: 27.600 CD :: 43.400 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 :: 8.100 HA :: 3.850 HB2 :: 1.530 HB3 :: 1.700 HG2 :: 1.190 HG3 :: 1.450 HD2 :: 2.750 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 :: 120.600 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.S84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 60.320 CB :: 63.640 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 :: 4.290 HB2 :: 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 :: 113.520 Ave N Shift Values>> N :: 116.3(3.95) 1.M85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 M 0.33 Q 0.17 E 0.09 K 0.03 HN Overlap>> 1.D132 1.D132 C Shift Assignments>> CA :: 57.030 CB :: 33.630 CG :: 32.140 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 7.680 HA :: 4.320 HB2 :: 2.600 HG2 :: 2.790 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 120.010 Ave N Shift Values>> N :: 120.1(3.88) 1.K86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.39 C 0.38 R 0.17 M 0.03 HN Overlap>> 1.K6 1.I133 1.K6 1.I133 C Shift Assignments>> CA :: 56.730 CB :: 33.020 CG :: 24.600 CD :: 29.100 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 :: 7.830 HA :: 4.320 HB2 :: 1.910 HG2 :: 1.500 HD2 :: 1.720 HE2 :: 3.020 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 :: 120.690 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.D87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.26 L 0.2 K 0.13 C 0.1 N 0.08 F 0.08 Y 0.07 R 0.03 C Shift Assignments>> CA :: 54.400 CB :: 41.250 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 :: 8.260 HA :: 4.680 HB2 :: 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 :: 121.660 Ave N Shift Values>> N :: 120.73(4.2) 1.D88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.26 L 0.19 K 0.13 C 0.11 F 0.08 N 0.08 Y 0.07 R 0.03 C Shift Assignments>> CA :: 54.490 CB :: 41.190 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 :: 8.320 HA :: 4.680 HB2 :: 2.730 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 :: 122.360 Ave N Shift Values>> N :: 120.73(4.2) 1.S89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.M45 1.M45 C Shift Assignments>> CA :: 59.020 CB :: 63.750 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.330 HA :: 4.430 HB2 :: 3.950 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 116.200 Ave N Shift Values>> N :: 116.3(3.95) 1.K90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.39 C 0.37 R 0.19 M 0.03 G 0.01 HN Overlap>> 1.D99 1.D99 C Shift Assignments>> CA :: 56.530 CB :: 32.980 CG :: 24.780 CD :: 29.000 CE :: 42.200 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 :: 8.220 HA :: 4.380 HB2 :: 1.870 HG2 :: 1.470 HD2 :: 1.720 HE2 :: 3.030 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 :: 122.870 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.G91 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>> CA :: 45.120 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.350 HA2 :: 4.000 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.630 Ave N Shift Values>> N :: 109.91(4.29) 1.K92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.37 C 0.36 R 0.22 M 0.01 G 0.01 C Shift Assignments>> CA :: 56.200 CB :: 33.940 CG :: 25.300 CD :: 29.300 CE :: 42.200 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 :: 8.310 HA :: 4.450 HB2 :: 1.720 HB3 :: 1.800 HG2 :: 1.480 HD2 :: 1.610 HE2 :: 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 :: 120.790 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.S93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 57.920 CB :: 64.920 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.740 HA :: 4.510 HB2 :: 4.070 HB3 :: 4.320 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 :: 117.760 Ave N Shift Values>> N :: 116.3(3.95) 1.E94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.34 C 0.32 E 0.27 K 0.03 C Shift Assignments>> CA :: 60.090 CB :: 29.220 CG :: 36.900 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 :: 8.930 HA :: 4.000 HB2 :: 2.120 HG2 :: 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 :: 122.300 Ave N Shift Values>> N :: 120.68(3.68) 1.E95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.3 I 0.28 K 0.04 M 0.01 Q 0.01 C Shift Assignments>> CA :: 59.810 CB :: 29.350 CG :: 36.670 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 :: 8.640 HA :: 4.130 HB2 :: 2.090 HG2 :: 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 :: 119.660 Ave N Shift Values>> N :: 120.68(3.68) 1.E96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 E 0.34 I 0.23 K 0.03 M 0.02 HN Overlap>> 1.A22 1.E126 1.A22 1.E126 C Shift Assignments>> CA :: 59.250 CB :: 30.060 CG :: 37.100 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 :: 7.970 HA :: 4.250 HB2 :: 2.090 HG2 :: 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 :: 120.170 Ave N Shift Values>> N :: 120.68(3.68) 1.L97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.6 C 0.36 G 0.01 C Shift Assignments>> CA :: 58.210 CB :: 42.100 CG :: 26.200 CD1 :: 23.500 CD2 :: 23.500 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 :: 8.540 HA :: 4.390 HB2 :: 1.430 HB3 :: 2.170 HG :: 0.770 HD11 :: 0.760 HD12 :: 0.760 HD13 :: 0.760 HD21 :: 0.760 HD22 :: 0.760 HD23 :: 0.760 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 :: 119.340 Ave N Shift Values>> N :: 121.98(4.07) 1.S98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 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 :: 8.920 HA :: 4.520 HB2 :: 4.270 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 118.720 Ave N Shift Values>> N :: 116.3(3.95) 1.D99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.24 Y 0.22 C 0.17 L 0.09 D 0.08 K 0.08 I 0.06 N 0.01 R 0.01 HN Overlap>> 1.K90 1.K90 C Shift Assignments>> CA :: 57.580 CB :: 40.320 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 :: 8.170 HA :: 4.520 HB2 :: 2.740 HB3 :: 2.950 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 :: 122.800 Ave N Shift Values>> N :: 120.73(4.2) 1.L100 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.45 C 0.32 G 0.13 R 0.07 C Shift Assignments>> CA :: 58.040 CB :: 43.730 CG :: 27.400 CD1 :: 24.500 CD2 :: 23.800 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 :: 8.260 HA :: 4.280 HB2 :: 2.040 HB3 :: 2.300 HG :: 2.150 HD11 :: 1.190 HD12 :: 1.190 HD13 :: 1.190 HD21 :: 1.170 HD22 :: 1.170 HD23 :: 1.170 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.F101 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.39 Y 0.37 C 0.22 C Shift Assignments>> CA :: 62.140 CB :: 39.170 CD1 :: 131.900 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 :: 8.030 HA :: 3.100 HB2 :: 2.400 HB3 :: 3.210 HD1 :: 6.280 HE1 :: 6.920 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 119.680 Ave N Shift Values>> N :: 120.69(4.18) SRO Rule Breaks>> (HA > HB3 : 0.9955) 1.R102 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.43 C 0.36 K 0.12 G 0.07 C Shift Assignments>> CA :: 58.870 CB :: 30.190 CG :: 28.200 CD :: 43.300 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 :: 7.870 HA :: 3.960 HB2 :: 1.950 HG2 :: 1.750 HD2 :: 3.270 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 :: 114.450 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.M103 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 M 0.48 A 0.01 C Shift Assignments>> CA :: 58.200 CB :: 32.700 CG :: 32.700 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>> H :: 7.770 HA :: 3.930 HB2 :: 2.010 HG2 :: 2.230 HE1 :: 2.080 HE2 :: 2.080 HE3 :: 2.080 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 117.200 Ave N Shift Values>> N :: 120.1(3.88) 1.F104 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.42 F 0.29 C 0.27 HN Overlap>> 1.Q11 1.Q11 C Shift Assignments>> CA :: 59.530 CB :: 39.240 CE1 :: 131.900 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 :: 7.460 HA :: 4.470 HB2 :: 2.500 HB3 :: 3.020 HE1 :: 7.460 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 :: 115.020 Ave N Shift Values>> N :: 120.69(4.18) 1.D105 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> N 0.53 C 0.2 D 0.09 Y 0.06 F 0.04 E 0.02 M 0.01 L 0.01 HN Overlap>> 1.M120 1.M120 C Shift Assignments>> CA :: 52.480 CB :: 37.860 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 :: 7.650 HA :: 4.520 HB2 :: 1.630(S) HB3 :: 2.500 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 :: 120.250 Ave N Shift Values>> N :: 120.73(4.2) 1.K106 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.37 C 0.36 R 0.23 M 0.01 G 0.01 C Shift Assignments>> CA :: 58.490 CB :: 32.740 CG :: 24.600 CD :: 28.500 CE :: 42.400 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 :: 7.570 HA :: 3.980 HB2 :: 1.940 HG2 :: 1.600 HD2 :: 1.770 HE2 :: 3.110 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 :: 125.600 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.N107 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.5 C 0.29 M 0.04 Y 0.04 E 0.03 D 0.03 F 0.02 K 0.01 C Shift Assignments>> CA :: 51.640 CB :: 36.750 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 :: 7.960 HA :: 4.730 HB2 :: 2.860 HB3 :: 3.310 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 :: 113.370 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.A108 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.55 M 0.41 C 0.01 C Shift Assignments>> CA :: 53.110 CB :: 16.960 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.850 HA :: 4.020 HB1 :: 1.370 HB2 :: 1.370 HB3 :: 1.370 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.770 Ave N Shift Values>> N :: 123.23(3.7) 1.D109 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.32 L 0.16 N 0.16 C 0.11 K 0.08 F 0.06 Y 0.05 R 0.02 C Shift Assignments>> CA :: 53.170 CB :: 41.030 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 :: 8.460 HA :: 4.690 HB2 :: 2.470 HB3 :: 3.210 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 :: 117.810 Ave N Shift Values>> N :: 120.73(4.2) 1.G110 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.71 L 0.11 C 0.08 R 0.05 C Shift Assignments>> CA :: 45.110 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 10.330 HA2 :: 3.440 HA3 :: 4.030 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 112.040 Ave N Shift Values>> N :: 109.91(4.29) 1.Y111 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 Y 0.23 G 0.14 F 0.12 C Shift Assignments>> CA :: 55.990 CB :: 43.060 CD1 :: 134.000 CE2 :: 118.100 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 8.000 HA :: 5.280 HB2 :: 2.560 HB3 :: 2.720 HD1 :: 6.730 HE2 :: 6.850 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 :: 115.860 Ave N Shift Values>> N :: 120.79(4.69) 1.I112 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.57 C 0.42 C Shift Assignments>> CA :: 59.620 CB :: 38.080 CG1 :: 27.000 CG2 :: 17.030 CD1 :: 11.900 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 :: 9.870 HA :: 4.890 HB :: 1.850 HG12 :: 0.480 HG13 :: 0.760 HG21 :: 0.880 HG22 :: 0.880 HG23 :: 0.880 HD11 :: 0.000 HD12 :: 0.000 HD13 :: 0.000 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 :: 126.120 Ave N Shift Values>> N :: 121.6(4.72) 1.D113 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.31 L 0.21 C 0.12 N 0.11 K 0.08 R 0.06 F 0.03 Y 0.02 G 0.01 C Shift Assignments>> CA :: 51.920 CB :: 42.040 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 :: 8.850 HA :: 4.910 HB2 :: 2.500 HB3 :: 3.360 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 :: 128.330 Ave N Shift Values>> N :: 120.73(4.2) 1.L114 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.47 C 0.36 R 0.13 G 0.01 C Shift Assignments>> CA :: 59.070 CB :: 42.200 CG :: 27.500 CD1 :: 25.400 CD2 :: 24.500 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 :: 8.500 HA :: 4.000 HB2 :: 1.730 HG :: 1.730 HD11 :: 0.970 HD12 :: 0.970 HD13 :: 0.970 HD21 :: 0.970 HD22 :: 0.970 HD23 :: 0.970 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 :: 118.190 Ave N Shift Values>> N :: 121.98(4.07) 1.D115 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.23 Y 0.2 C 0.15 K 0.12 L 0.1 D 0.08 I 0.05 R 0.02 N 0.01 C Shift Assignments>> CA :: 57.710 CB :: 40.660 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 :: 7.890 HA :: 4.390 HB2 :: 2.670 HB3 :: 2.820 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 :: 117.950 Ave N Shift Values>> N :: 120.73(4.2) 1.E116 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 E 0.32 I 0.25 K 0.02 M 0.02 C Shift Assignments>> CA :: 58.820 CB :: 29.800 CG :: 37.500 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 :: 8.530 HA :: 4.090 HB2 :: 2.320 HB3 :: 2.450 HG2 :: 2.870 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 :: 121.220 Ave N Shift Values>> N :: 120.68(3.68) 1.L117 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.62 C 0.33 G 0.02 R 0.02 C Shift Assignments>> CA :: 57.900 CB :: 42.310 CG :: 26.200 CD1 :: 24.200 CD2 :: 24.200 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 :: 8.870 HA :: 4.020 HB2 :: 1.890 HG :: 1.640 HD11 :: 0.900 HD12 :: 0.900 HD13 :: 0.900 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 :: 122.490 Ave N Shift Values>> N :: 121.98(4.07) 1.K118 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.56 C 0.35 R 0.07 HN Overlap>> 1.D131 1.D131 C Shift Assignments>> CA :: 60.690 CB :: 32.510 CG :: 26.300 CD :: 29.800 CE :: 45.300(S) 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 :: 8.160 HA :: 3.840 HB2 :: 2.040 HG2 :: 1.360 HG3 :: 1.670 HD2 :: 1.750 HE2 :: 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 :: 117.820 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.I119 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.9 C 0.09 C Shift Assignments>> CA :: 64.560 CB :: 37.990 CG1 :: 29.100 CG2 :: 17.500 CD1 :: 13.100 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 :: 7.610 HA :: 3.810 HB :: 2.050 HG12 :: 1.300 HG13 :: 1.810 HG21 :: 1.080 HG22 :: 1.080 HG23 :: 1.080 HD11 :: 0.940 HD12 :: 0.940 HD13 :: 0.940 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 :: 118.450 Ave N Shift Values>> N :: 121.6(4.72) 1.M120 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 M 0.48 A 0.01 HN Overlap>> 1.D105 1.D105 C Shift Assignments>> CA :: 58.570 CB :: 32.350 CG :: 32.350 CE :: 17.400 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 7.750 HA :: 3.600 HB2 :: 1.560 HG2 :: 1.760 HG3 :: 2.020 HE1 :: 1.950 HE2 :: 1.950 HE3 :: 1.950 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 120.220 Ave N Shift Values>> N :: 120.1(3.88) 1.L121 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 C 0.41 A 0.01 C Shift Assignments>> CA :: 57.200 CB :: 41.470 CG :: 26.570 CD1 :: 22.760 CD2 :: 22.760 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 :: 8.310 HA :: 4.110 HB2 :: 1.870 HG :: 1.510 HD11 :: 0.890 HD12 :: 0.890 HD13 :: 0.890 HD21 :: 0.890 HD22 :: 0.890 HD23 :: 0.890 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 :: 119.030 Ave N Shift Values>> N :: 121.98(4.07) 1.Q122 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 Q 0.21 K 0.21 E 0.19 I 0.04 R 0.03 M 0.02 C Shift Assignments>> CA :: 57.970 CB :: 28.600 CG :: 34.660 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 :: 4.270 HB2 :: 2.220 HG2 :: 2.430 HG3 :: 2.610 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 :: 118.010 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.A123 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.56 M 0.37 C 0.03 I 0.01 C Shift Assignments>> CA :: 54.110 CB :: 18.990 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.910 HA :: 4.370 HB1 :: 1.670 HB2 :: 1.670 HB3 :: 1.670 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 122.020 Ave N Shift Values>> N :: 123.23(3.7) 1.T124 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.93 C 0.06 C Shift Assignments>> CA :: 62.350 CB :: 70.140 CG2 :: 21.690 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 :: 7.760 HA :: 4.450 HB :: 4.460 HG21 :: 1.350 HG22 :: 1.350 HG23 :: 1.350 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 :: 107.790 Ave N Shift Values>> N :: 115.7(5.05) 1.G125 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.09 L 0.07 R 0.01 C Shift Assignments>> CA :: 45.820 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.920 HA2 :: 3.920 HA3 :: 4.180 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.660 Ave N Shift Values>> N :: 109.91(4.29) 1.E126 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.34 C 0.33 M 0.13 K 0.08 Q 0.06 I 0.02 HN Overlap>> 1.E96 1.E96 C Shift Assignments>> CA :: 56.150 CB :: 30.450 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 :: 8.050 HA :: 4.420 HB2 :: 1.870 HB3 :: 2.090 HG2 :: 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 :: 120.200 Ave N Shift Values>> N :: 120.68(3.68) 1.T127 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.94 C 0.05 C Shift Assignments>> CA :: 62.570 CB :: 69.100 CG2 :: 21.730 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 :: 8.540 HA :: 4.310 HB :: 4.210 HG21 :: 1.220 HG22 :: 1.220 HG23 :: 1.220 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 116.850 Ave N Shift Values>> N :: 115.7(5.05) 1.I128 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.63 C 0.36 C Shift Assignments>> CA :: 59.770 CB :: 39.910 CG1 :: 27.200 CG2 :: 17.700 CD1 :: 13.400 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 :: 8.080 HA :: 4.620 HB :: 1.950 HG12 :: 1.270 HG13 :: 1.490 HG21 :: 0.930 HG22 :: 0.930 HG23 :: 0.930 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 :: 124.270 Ave N Shift Values>> N :: 121.6(4.72) 1.T129 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.84 C 0.15 C Shift Assignments>> CA :: 60.670 CB :: 71.590 CG2 :: 21.700 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 :: 8.830 HA :: 4.640 HB :: 4.460 HG21 :: 1.320 HG22 :: 1.320 HG23 :: 1.320 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 116.750 Ave N Shift Values>> N :: 115.7(5.05) 1.E130 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.33 C 0.32 E 0.27 K 0.03 M 0.01 C Shift Assignments>> CA :: 60.170 CB :: 29.330 CG :: 36.800 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 :: 8.930 HA :: 3.990 HB2 :: 2.120 HG2 :: 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 :: 120.740 Ave N Shift Values>> N :: 120.68(3.68) 1.D131 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.21 Y 0.19 C 0.15 D 0.12 L 0.12 K 0.1 I 0.04 N 0.02 R 0.01 HN Overlap>> 1.K118 1.K118 C Shift Assignments>> CA :: 56.960 CB :: 40.480 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 :: 8.210 HA :: 4.430 HB2 :: 2.540 HB3 :: 2.710 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 :: 117.920 Ave N Shift Values>> N :: 120.73(4.2) 1.D132 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.2 Y 0.17 C 0.14 K 0.14 L 0.13 D 0.11 I 0.03 R 0.02 N 0.01 HN Overlap>> 1.M85 1.M85 C Shift Assignments>> CA :: 57.100 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 :: 7.710 HA :: 4.480 HB2 :: 2.660 HB3 :: 3.060 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 :: 120.100 Ave N Shift Values>> N :: 120.73(4.2) 1.I133 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.K86 1.K6 1.K86 1.K6 C Shift Assignments>> CA :: 65.010 CB :: 37.620 CG1 :: 29.120 CG2 :: 18.040 CD1 :: 13.810 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 :: 7.890 HA :: 3.630 HB :: 2.010 HG12 :: 1.770 HG21 :: 0.930 HG22 :: 0.930 HG23 :: 0.930 HD11 :: 0.860 HD12 :: 0.860 HD13 :: 0.860 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 :: 120.780 Ave N Shift Values>> N :: 121.6(4.72) 1.E134 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.29 I 0.29 K 0.04 M 0.01 Q 0.01 C Shift Assignments>> CA :: 59.920 CB :: 29.320 CG :: 36.700 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 :: 8.010 HA :: 3.900 HB2 :: 2.140 HG2 :: 2.250 HG3 :: 2.480 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 :: 119.370 Ave N Shift Values>> N :: 120.68(3.68) 1.E135 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.33 C 0.33 I 0.17 K 0.08 Q 0.04 M 0.02 HN Overlap>> 1.E10 1.E10 C Shift Assignments>> CA :: 59.300 CB :: 29.430 CG :: 36.100 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 :: 4.030 HB2 :: 2.160 HG2 :: 2.410 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 :: 118.810 Ave N Shift Values>> N :: 120.68(3.68) 1.L136 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.49 C 0.34 R 0.13 G 0.01 C Shift Assignments>> CA :: 58.230 CB :: 42.140 CG :: 27.430 CD1 :: 25.500 CD2 :: 24.700 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 :: 7.830 HA :: 4.130 HB2 :: 1.660 HB3 :: 1.870 HG :: 1.760 HD11 :: 0.890 HD12 :: 0.890 HD13 :: 0.890 HD21 :: 0.890 HD22 :: 0.890 HD23 :: 0.890 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 :: 121.470 Ave N Shift Values>> N :: 121.98(4.07) 1.M137 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 M 0.46 A 0.03 C Shift Assignments>> CA :: 57.560 CB :: 31.110 CG :: 31.460 CE :: 17.290 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 8.100 HA :: 4.120 HB2 :: 1.880 HB3 :: 2.010 HE1 :: 1.950 HE2 :: 1.950 HE3 :: 1.950 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 117.070 Ave N Shift Values>> N :: 120.1(3.88) 1.K138 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.39 C 0.37 R 0.2 M 0.01 G 0.01 HN Overlap>> 1.D75 1.D151 1.D75 1.D151 1.Q58 1.Q58 C Shift Assignments>> CA :: 59.140 CB :: 32.300 CG :: 25.300 CD :: 29.400 CE :: 42.130 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 :: 7.810 HA :: 4.070 HB2 :: 1.690 HG2 :: 1.500 HD2 :: 1.930 HE2 :: 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 :: 117.530 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.D139 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.2 L 0.18 D 0.13 F 0.13 C 0.11 Y 0.1 R 0.07 N 0.02 I 0.01 HN Overlap>> 1.D75 1.D151 1.D75 1.D151 C Shift Assignments>> CA :: 56.330 CB :: 41.460 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 :: 7.810 HA :: 4.520 HB2 :: 2.870 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 :: 117.400 Ave N Shift Values>> N :: 120.73(4.2) 1.G140 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.09 L 0.07 R 0.01 C Shift Assignments>> CA :: 45.790 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.020 HA2 :: 2.930 HA3 :: 3.960 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 105.000 Ave N Shift Values>> N :: 109.91(4.29) 1.D141 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.36 D 0.26 C 0.13 Y 0.07 F 0.07 L 0.07 C Shift Assignments>> CA :: 53.140 CB :: 39.570 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 :: 8.170 HA :: 4.630 HB2 :: 2.420 HB3 :: 2.990 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 :: 120.020 Ave N Shift Values>> N :: 120.73(4.2) 1.K142 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.38 C 0.37 R 0.2 M 0.01 G 0.01 C Shift Assignments>> CA :: 57.860 CB :: 33.030 CG :: 24.860 CD :: 28.570 CE :: 42.220 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 :: 7.790 HA :: 4.190 HB2 :: 1.980 HG2 :: 1.550 HD2 :: 1.760 HE2 :: 3.120 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 :: 125.950 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.N143 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.55 C 0.25 D 0.05 Y 0.04 M 0.02 E 0.02 F 0.02 C Shift Assignments>> CA :: 51.650 CB :: 37.180 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 :: 8.140 HA :: 4.850 HB2 :: 2.880 HB3 :: 3.340 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 :: 113.660 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.N144 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 N 0.22 Y 0.15 E 0.1 F 0.1 D 0.07 M 0.03 I 0.02 L 0.01 HN Overlap>> 1.R147 1.R147 C Shift Assignments>> CA :: 55.050 CB :: 37.720 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 :: 7.780 HA :: 4.510 HB2 :: 2.690 HB3 :: 3.090 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 :: 115.610 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.D145 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.33 N 0.18 L 0.15 C 0.11 K 0.07 F 0.06 Y 0.05 R 0.01 C Shift Assignments>> CA :: 53.030 CB :: 40.940 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 :: 8.610 HA :: 4.730 HB2 :: 2.420 HB3 :: 3.030 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 :: 118.080 Ave N Shift Values>> N :: 120.73(4.2) 1.G146 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.09 L 0.06 R 0.01 C Shift Assignments>> CA :: 45.840 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 10.380 HA2 :: 3.520 HA3 :: 4.070 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 112.970 Ave N Shift Values>> N :: 109.91(4.29) 1.R147 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.48 K 0.28 R 0.13 G 0.09 HN Overlap>> 1.N144 1.N144 C Shift Assignments>> CA :: 54.020 CB :: 34.210 CG :: 25.770 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>> H :: 7.760 HA :: 4.860 HB2 :: 1.520 HB3 :: 1.630 HG2 :: 1.260 HG3 :: 1.310 HD2 :: 2.260(S) HD3 :: 2.560 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 :: 115.600 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.I148 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.62 C 0.37 C Shift Assignments>> CA :: 59.860 CB :: 39.390 CG1 :: 28.100 CG2 :: 17.900 CD1 :: 12.600 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 :: 9.390 HA :: 5.230 HB :: 2.130 HG12 :: 0.820 HG13 :: 1.550 HG21 :: 1.340 HG22 :: 1.340 HG23 :: 1.340 HD11 :: 0.620 HD12 :: 0.620 HD13 :: 0.620 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 :: 126.130 Ave N Shift Values>> N :: 121.6(4.72) 1.D149 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.3 L 0.22 C 0.11 N 0.09 K 0.09 R 0.07 F 0.04 Y 0.03 G 0.01 C Shift Assignments>> CA :: 52.380 CB :: 42.040 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 :: 9.300 HA :: 5.300 HB2 :: 2.890 HB3 :: 3.290 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 :: 128.410 Ave N Shift Values>> N :: 120.73(4.2) 1.Y150 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.66 C 0.33 C Shift Assignments>> CA :: 62.240 CB :: 38.380 CD1 :: 132.900 CE1 :: 117.530 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 8.500 HA :: 3.270 HD1 :: 6.350 HE1 :: 6.610 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 :: 118.620 Ave N Shift Values>> N :: 120.79(4.69) 1.D151 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.24 Y 0.2 C 0.16 K 0.12 L 0.1 D 0.07 I 0.06 R 0.02 N 0.01 HN Overlap>> 1.D75 1.D75 1.K138 1.D139 1.K138 1.D139 C Shift Assignments>> CA :: 57.860 CB :: 40.660 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 :: 7.790 HA :: 4.250 HB2 :: 2.710 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 :: 117.470 Ave N Shift Values>> N :: 120.73(4.2) 1.E152 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.37 E 0.35 I 0.2 M 0.03 K 0.02 C Shift Assignments>> CA :: 58.770 CB :: 30.140 CG :: 37.290 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 :: 8.860 HA :: 4.130 HB2 :: 2.320 HG2 :: 3.060(S) 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 :: 120.950 Ave N Shift Values>> N :: 120.68(3.68) 1.FTR153 Overall Status: Residue type FTR not supported. 1.L154 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 C 0.41 R 0.01 C Shift Assignments>> CA :: 58.110 CB :: 41.690 CG :: 25.520 CD1 :: 25.520 CD2 :: 23.110 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 :: 7.850 HA :: 3.670 HB2 :: 1.790 HG :: 1.330 HD11 :: 0.770 HD12 :: 0.770 HD13 :: 0.770 HD21 :: 0.770 HD22 :: 0.770 HD23 :: 0.770 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 :: 116.530 Ave N Shift Values>> N :: 121.98(4.07) 1.E155 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.36 C 0.33 I 0.12 K 0.07 M 0.05 Q 0.03 C Shift Assignments>> CA :: 58.730 CB :: 30.000 CG :: 36.190 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 :: 7.240 HA :: 4.064 HB2 :: 2.090 HG2 :: 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 :: 115.740 Ave N Shift Values>> N :: 120.68(3.68) 1.F156 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.39 Y 0.36 C 0.23 C Shift Assignments>> CA :: 59.320 CB :: 40.370 CD1 :: 131.500 CE1 :: 131.470 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 :: 8.460 HA :: 4.470 HB2 :: 3.070 HB3 :: 3.420 HD1 :: 7.000 HE1 :: 7.220 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 :: 120.610 Ave N Shift Values>> N :: 120.69(4.18) 1.M157 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.48 C 0.34 A 0.17 C Shift Assignments>> CA :: 54.360 CB :: 31.680 CG :: 31.540 CE :: 16.300 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 8.060 HA :: 4.060 HE1 :: 1.600 HE2 :: 1.600 HE3 :: 1.600 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 114.690 Ave N Shift Values>> N :: 120.1(3.88) 1.K158 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.38 C 0.37 R 0.19 M 0.02 C Shift Assignments>> CA :: 58.270 CB :: 32.440 CG :: 25.100 CD :: 29.440 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 :: 7.350 HA :: 4.050 HB2 :: 1.660 HG2 :: 1.460 HD2 :: 1.860 HE2 :: 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 :: 119.560 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.G159 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.78 L 0.08 C 0.07 R 0.03 C Shift Assignments>> CA :: 45.330 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.920 HA2 :: 3.840 HA3 :: 4.010 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.630 Ave N Shift Values>> N :: 109.91(4.29) 1.V160 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.73 C 0.26 C Shift Assignments>> CA :: 62.290 CB :: 32.660 CG1 :: 20.900 CG2 :: 20.900 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 :: 7.470 HA :: 4.050 HB :: 2.000 HG11 :: 0.786 HG12 :: 0.786 HG13 :: 0.786 HG21 :: 0.786 HG22 :: 0.786 HG23 :: 0.786 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 :: 119.100 Ave N Shift Values>> N :: 121.02(4.96) 1.E161 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.19 R 0.18 E 0.17 M 0.12 K 0.12 Q 0.09 V 0.05 I 0.03 C Shift Assignments>> CA :: 58.150 CB :: 31.210 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 :: 7.910 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 :: 129.420 Ave N Shift Values>> N :: 120.68(3.68) 2.CA1 Overall Status: Residue type CA not supported. ########################################################################### Overall Results: #Consistent: 154 #Clerical: 0 #Suspicious: 6 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 156 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 4 Shift Relative Order (SRO) Results: #Consistent: 159 #Suspicious: 1 C Shift Results: #Consistent: 488 #Duplicate: 0 #Unknown: 0 #Suspicious: 2 #Anomalous: 0 H Shift Results: #Consistent: 876 #Duplicate: 0 #Unknown: 0 #Suspicious: 3 #Anomalous: 0 N Shift Results: #Consistent: 150 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K21 CE = 45.900(S), Expected = 41.78, Std = 0.9800, ChiSquare = 2.6214e-05 1.F101 SRO Rule Break>> HA > HB3 : 0.99548625359048 1.D105 HB2 = 1.630(S), Expected = 2.74, Std = 0.2900, ChiSquare = 1.2941e-04 1.K118 CE = 45.300(S), Expected = 41.78, Std = 0.9800, ChiSquare = 3.2836e-04 1.R147 HD2 = 2.260(S), Expected = 3.13, Std = 0.2300, ChiSquare = 1.5519e-04 1.E152 HG2 = 3.060(S), Expected = 2.31, Std = 0.2100, ChiSquare = 3.5504e-04