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.G2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.N3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.C4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.V5 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.K6 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.Y7 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.P8 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.L9 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.R10 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.N11 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.L12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.58 C 0.29 R 0.07 G 0.02 A 0.01 HN Overlap>> 1.R14 1.R14 C Shift Assignments>> CA :: 55.730 CB :: 42.390 CG :: 26.720 CD1 :: 23.440 CD2 :: 25.310 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 :: 4.360 HB2 :: 1.630 HD11 :: 0.840 HD12 :: 0.840 HD13 :: 0.840 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 :: 122.760 Ave N Shift Values>> N :: 121.98(4.07) 1.S13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.730 CA :: 58.650 CB :: 64.050 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.250 HA :: 4.430 HB2 :: 3.870 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 115.720 Ave N Shift Values>> N :: 116.3(3.95) 1.R14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.19 K 0.19 C 0.18 Q 0.12 R 0.1 H 0.09 E 0.06 V 0.02 HN Overlap>> 1.L12 1.L12 C Shift Assignments>> CA :: 56.420 CB :: 32.650 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 :: 8.230 HA :: 4.060 HB2 :: 2.020 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 122.750 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.K15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.39 C 0.36 R 0.19 M 0.03 G 0.01 C Shift Assignments>> C :: 176.150 CA :: 56.420 CB :: 32.920 CG :: 24.810 CD :: 29.020 CE :: 42.250 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>> HA :: 4.290 HB2 :: 1.760 HG2 :: 1.420 HD2 :: 1.680 HE2 :: 3.010 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) 1.D16 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>> C :: 175.640 CA :: 54.380 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 :: 8.280 HA :: 4.600 HB2 :: 2.650 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 :: 120.420 Ave N Shift Values>> N :: 120.73(4.2) 1.R17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.45 C 0.35 G 0.1 K 0.07 C Shift Assignments>> C :: 174.890 CA :: 55.420 CB :: 30.810 CG :: 26.650 CD :: 43.580 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 :: 8.010 HA :: 4.410 HB2 :: 1.880 HB3 :: 1.760 HG2 :: 1.537 HD2 :: 3.118 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 :: 119.420 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.S18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.670 CA :: 57.750 CB :: 64.500 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.140 HA :: 4.530 HB2 :: 3.810 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 :: 115.440 Ave N Shift Values>> N :: 116.3(3.95) 1.L19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.54 C 0.29 R 0.11 G 0.02 A 0.01 C Shift Assignments>> C :: 177.540 CA :: 55.200 CB :: 42.380 CG :: 26.640 CD1 :: 23.550 CD2 :: 26.460 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 :: 8.510 HA :: 4.330 HB2 :: 1.640 HB3 :: 1.400 HG :: 1.700 HD11 :: 0.760 HD12 :: 0.760 HD13 :: 0.760 HD21 :: 0.740 HD22 :: 0.740 HD23 :: 0.740 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 123.510 Ave N Shift Values>> N :: 121.98(4.07) 1.R20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.19 Q 0.16 R 0.14 C 0.14 K 0.12 E 0.12 M 0.07 L 0.01 C Shift Assignments>> CA :: 54.920 CB :: 29.790 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 9.670 HA :: 4.580 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 :: 123.720 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.P21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.88 C 0.08 V 0.01 I 0.01 C Shift Assignments>> C :: 179.260 CA :: 66.400 CB :: 31.800 CG :: 27.230 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 :: 4.230 HB2 :: 2.020 HB3 :: 2.450 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.E22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 I 0.32 E 0.22 K 0.06 Q 0.02 C Shift Assignments>> C :: 179.560 CA :: 59.950 CB :: 28.110 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 :: 10.030 HA :: 4.200 HB2 :: 2.050 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 :: 116.660 Ave N Shift Values>> N :: 120.68(3.68) 1.E23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 E 0.3 I 0.24 M 0.02 K 0.01 C Shift Assignments>> C :: 178.760 CA :: 58.790 CB :: 30.310 CG :: 37.840 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 :: 7.410 HA :: 4.250 HB2 :: 2.630 HG2 :: 2.320 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 :: 120.780 Ave N Shift Values>> N :: 120.68(3.68) 1.I24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.88 C 0.11 C Shift Assignments>> C :: 178.370 CA :: 64.590 CB :: 36.990 CG1 :: 28.970 CG2 :: 17.500 CD1 :: 12.050 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 :: 7.800 HA :: 3.780 HB :: 2.170 HG12 :: 1.620 HG13 :: 1.140 HG21 :: 1.090 HG22 :: 1.090 HG23 :: 1.090 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 :: 119.960 Ave N Shift Values>> N :: 121.6(4.72) 1.E25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 E 0.29 I 0.14 K 0.12 Q 0.08 M 0.01 C Shift Assignments>> CA :: 59.100 CB :: 28.850 CG :: 35.680 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 :: 8.110 HA :: 4.170 HB2 :: 2.400 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 :: 118.260 Ave N Shift Values>> N :: 120.68(3.68) 1.E26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 E 0.29 I 0.29 K 0.05 M 0.01 Q 0.01 HN Overlap>> 1.E85 1.E85 C Shift Assignments>> C :: 180.280 CA :: 60.130 CB :: 29.390 CG :: 36.500 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 7.620 HA :: 4.190 HB2 :: 2.310 HG2 :: 2.560 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 :: 120.330 Ave N Shift Values>> N :: 120.68(3.68) 1.L27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 L 0.32 R 0.16 K 0.04 C Shift Assignments>> C :: 178.730 CA :: 58.480 CB :: 41.510 CG :: 27.400 CD1 :: 24.150 CD2 :: 27.070 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 :: 8.120 HA :: 4.450 HB2 :: 2.540 HB3 :: 1.700 HG :: 1.990 HD11 :: 0.750 HD12 :: 0.750 HD13 :: 0.750 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 :: 120.410 Ave N Shift Values>> N :: 121.98(4.07) 1.R28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.45 C 0.37 K 0.1 G 0.04 L 0.01 C Shift Assignments>> C :: 178.750 CA :: 60.220 CB :: 29.820 CG :: 27.050 CD :: 42.740 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 :: 8.970 HA :: 3.740 HB2 :: 1.800 HG2 :: 0.990 HG3 :: 1.130 HD2 :: 2.870 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 122.090 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.E29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.34 C 0.33 I 0.16 K 0.08 Q 0.03 M 0.03 HN Overlap>> 1.E94 1.E94 C Shift Assignments>> C :: 179.060 CA :: 59.110 CB :: 29.590 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 :: 8.150 HA :: 4.060 HB2 :: 2.160 HG2 :: 2.415 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 :: 118.950 Ave N Shift Values>> N :: 120.68(3.68) 1.A30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.55 A 0.34 I 0.04 C 0.03 V 0.01 C Shift Assignments>> C :: 178.770 CA :: 55.340 CB :: 18.410 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 :: 4.330 HB1 :: 1.750 HB2 :: 1.750 HB3 :: 1.750 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 122.650 Ave N Shift Values>> N :: 123.23(3.7) 1.F31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.46 F 0.21 C 0.15 Y 0.15 K 0.01 C Shift Assignments>> C :: 177.510 CA :: 62.350 CB :: 40.280 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 :: 8.640 HA :: 3.590 HB2 :: 3.190 HB3 :: 2.910 HD1 :: 6.534 HE1 :: 6.925 HZ :: 7.381 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 :: 118.770 Ave N Shift Values>> N :: 120.69(4.18) 1.R32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.39 C 0.36 K 0.16 P 0.03 M 0.01 C Shift Assignments>> C :: 178.900 CA :: 59.270 CB :: 30.440 CG :: 27.740 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 :: 8.480 HA :: 3.970 HB2 :: 1.920 HG2 :: 1.880 HG3 :: 1.720 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 :: 116.110 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.E33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.31 E 0.29 K 0.14 I 0.11 Q 0.09 M 0.02 HN Overlap>> 1.D81 1.M54 1.D81 1.M54 C Shift Assignments>> C :: 177.290 CA :: 58.690 CB :: 28.960 CG :: 35.600 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 :: 7.620 HA :: 3.860 HB2 :: 2.050 HG2 :: 1.940 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 :: 118.220 Ave N Shift Values>> N :: 120.68(3.68) 1.F34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.27 I 0.26 Y 0.23 C 0.17 K 0.02 L 0.01 C Shift Assignments>> C :: 176.270 CA :: 60.310 CB :: 39.970 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 :: 7.340 HA :: 4.210 HB2 :: 2.610 HB3 :: 2.940 HD1 :: 7.550 HE1 :: 7.450 HZ :: 7.256 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 :: 114.030 Ave N Shift Values>> N :: 120.69(4.18) 1.D35 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> N 0.51 D 0.16 C 0.16 Y 0.06 F 0.04 L 0.02 E 0.01 C Shift Assignments>> C :: 179.170 CA :: 52.470 CB :: 38.620 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 :: 7.860 HA :: 5.340 HB2 :: 2.580 HB3 :: 1.740(S) 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 :: 122.490 Ave N Shift Values>> N :: 120.73(4.2) 1.K36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.22 V 0.15 K 0.14 R 0.11 M 0.11 E 0.09 H 0.07 Q 0.05 I 0.02 P 0.01 C Shift Assignments>> C :: 177.250 CA :: 59.270 CB :: 32.260 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 :: 7.910 HA :: 3.940 HB2 :: 1.830 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 :: 123.540 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.D37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.47 D 0.18 C 0.15 Y 0.07 F 0.05 L 0.03 E 0.01 C Shift Assignments>> C :: 175.570 CA :: 52.860 CB :: 38.760 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 :: 7.940 HA :: 4.460 HB2 :: 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 :: 114.440 Ave N Shift Values>> N :: 120.73(4.2) 1.K38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 K 0.24 L 0.15 R 0.13 C Shift Assignments>> C :: 175.630 CA :: 57.360 CB :: 29.350 CG :: 25.090 CE :: 41.140 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.760 HA :: 3.870 HB2 :: 1.960 HG2 :: 1.380 HD2 :: 1.770 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 :: 114.840 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.D39 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> D 0.32 L 0.17 N 0.16 C 0.11 K 0.08 F 0.06 Y 0.05 R 0.02 C Shift Assignments>> C :: 177.060 CA :: 53.080 CB :: 41.090 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 :: 8.430 HA :: 4.700 HB2 :: 1.730(S) HB3 :: 2.580 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.G40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.67 L 0.13 C 0.09 R 0.06 F 0.01 HN Overlap>> 1.G117 1.G117 C Shift Assignments>> C :: 173.300 CA :: 45.000 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 10.380 HA2 :: 4.110 HA3 :: 3.520 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 112.610 Ave N Shift Values>> N :: 109.91(4.29) 1.Y41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.51 C 0.41 G 0.07 C Shift Assignments>> CA :: 56.680 CB :: 42.830 CD1 :: 133.130 CE1 :: 117.910 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 :: 8.200 HA :: 5.660 HB2 :: 2.650 HB3 :: 2.830 HD1 :: 6.660 HE1 :: 6.800 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 :: 116.110 Ave N Shift Values>> N :: 120.79(4.69) 1.I42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.55 C 0.44 C Shift Assignments>> C :: 174.590 CA :: 59.880 CB :: 40.990 CG1 :: 25.070 CG2 :: 15.900 CD1 :: 13.740 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 :: 9.370 HA :: 4.990 HB :: 1.940 HG12 :: 1.250 HG13 :: 0.960 HG21 :: 0.290 HG22 :: 0.290 HG23 :: 0.290 HD11 :: 0.330 HD12 :: 0.330 HD13 :: 0.330 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 :: 119.020 Ave N Shift Values>> N :: 121.6(4.72) 1.N43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.45 D 0.26 C 0.13 L 0.05 F 0.04 Y 0.04 C Shift Assignments>> C :: 175.780 CA :: 51.590 CB :: 39.680 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 :: 8.740 HA :: 5.060 HB2 :: 3.280 HB3 :: 2.900 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 :: 120.240 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.C44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.43 I 0.42 C 0.08 R 0.02 C Shift Assignments>> C :: 176.430 CA :: 62.630 CB :: 26.850 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.560 HA :: 3.930 HB2 :: 2.980 HB3 :: 2.880 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 117.540 Ave N Shift Values>> N :: 119.95(4.79) 1.R45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 C 0.37 G 0.12 K 0.04 L 0.01 C Shift Assignments>> C :: 177.770 CA :: 58.840 CB :: 30.000 CG :: 27.250 CD :: 43.710 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 :: 8.350 HA :: 4.120 HB2 :: 1.900 HG2 :: 1.630 HD2 :: 3.200 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 :: 120.970 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.D46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.21 L 0.18 F 0.13 D 0.13 C 0.11 Y 0.1 R 0.07 N 0.01 I 0.01 C Shift Assignments>> C :: 177.420 CA :: 56.410 CB :: 41.520 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 7.650 HA :: 4.650 HB2 :: 2.620 HB3 :: 2.800 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 :: 117.700 Ave N Shift Values>> N :: 120.73(4.2) 1.L47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 R 0.31 L 0.14 K 0.11 C Shift Assignments>> C :: 178.570 CA :: 58.770 CB :: 41.730 CG :: 29.100 CD1 :: 26.440 CD2 :: 24.810 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 :: 8.170 HA :: 3.810 HB2 :: 1.960 HB3 :: 1.580 HG :: 1.700 HD11 :: 0.920 HD12 :: 0.920 HD13 :: 0.920 HD21 :: 1.040 HD22 :: 1.040 HD23 :: 1.040 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 :: 121.260 Ave N Shift Values>> N :: 121.98(4.07) 1.G48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.65 C 0.23 P 0.03 L 0.03 A 0.02 C Shift Assignments>> C :: 175.510 CA :: 47.450 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.340 HA2 :: 3.650 HA3 :: 3.900 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 106.090 Ave N Shift Values>> N :: 109.91(4.29) 1.N49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 Y 0.19 N 0.13 F 0.13 E 0.12 D 0.06 I 0.03 M 0.02 L 0.01 C Shift Assignments>> C :: 177.490 CA :: 55.860 CB :: 37.810 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 :: 7.790 HA :: 4.490 HB2 :: 2.740 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 119.380 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.C50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.43 P 0.42 C 0.08 R 0.02 C Shift Assignments>> C :: 176.850 CA :: 62.850 CB :: 26.310 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.300 HA :: 3.450 HB2 :: 2.670 HB3 :: 2.210 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 123.470 Ave N Shift Values>> N :: 119.95(4.79) 1.M51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.65 M 0.31 I 0.02 C Shift Assignments>> C :: 178.080 CA :: 60.910 CB :: 32.850 CG :: 33.460 CE :: 16.730 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 :: 8.480 HA :: 3.940 HB2 :: 2.290 HB3 :: 2.560 HG2 :: 2.950 HE1 :: 1.720 HE2 :: 1.720 HE3 :: 1.720 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 :: 117.960 Ave N Shift Values>> N :: 120.1(3.88) 1.R52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 R 0.39 G 0.11 K 0.09 C Shift Assignments>> C :: 181.040 CA :: 59.740 CB :: 30.320 CG :: 28.850 CD :: 43.470 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 :: 7.920 HA :: 4.400 HB2 :: 1.970 HD2 :: 3.220 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 :: 117.800 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.T53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.98 C 0.01 C Shift Assignments>> C :: 175.580 CA :: 66.360 CB :: 69.370 CG2 :: 21.750 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 :: 8.160 HA :: 4.180 HB :: 4.540 HG21 :: 1.550 HG22 :: 1.550 HG23 :: 1.550 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 :: 116.940 Ave N Shift Values>> N :: 115.7(5.05) 1.M54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.4 C 0.36 Q 0.14 E 0.05 K 0.02 HN Overlap>> 1.E33 1.D81 1.E33 1.D81 C Shift Assignments>> C :: 175.650 CA :: 55.920 CB :: 33.240 CG :: 32.440 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 :: 7.640 HA :: 4.580 HB2 :: 2.400 HB3 :: 2.250 HG2 :: 2.800 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 :: 118.140 Ave N Shift Values>> N :: 120.1(3.88) 1.G55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.77 L 0.09 C 0.07 R 0.03 C Shift Assignments>> C :: 173.320 CA :: 45.290 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.760 HA2 :: 4.240 HA3 :: 3.630 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 105.410 Ave N Shift Values>> N :: 109.91(4.29) 1.Y56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.57 C 0.42 HN Overlap>> 1.A127 1.A127 C Shift Assignments>> C :: 173.560 CA :: 57.170 CB :: 39.580 CD1 :: 132.820 CE1 :: 117.920 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 :: 7.900 HA :: 4.560 HB2 :: 2.590 HB3 :: 2.840 HD1 :: 6.980 HE1 :: 6.750 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 :: 121.710 Ave N Shift Values>> N :: 120.79(4.69) 1.M57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.33 C 0.21 M 0.13 H 0.1 R 0.07 K 0.06 Q 0.03 E 0.02 C Shift Assignments>> CA :: 51.770 CB :: 31.640 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 :: 8.080 HA :: 4.820 HB2 :: 1.910 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 :: 122.690 Ave N Shift Values>> N :: 120.1(3.88) 1.P58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.57 C 0.23 R 0.1 K 0.04 Q 0.01 I 0.01 C Shift Assignments>> C :: 177.710 CA :: 62.080 CB :: 31.900 CG :: 27.150 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 :: 4.690 HB2 :: 1.940 HB3 :: 2.180 HG2 :: 0.970 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.T59 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>> C :: 175.130 CA :: 60.670 CB :: 71.100 CG2 :: 22.030 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 :: 8.660 HA :: 4.470 HB :: 4.730 HG21 :: 1.380 HG22 :: 1.380 HG23 :: 1.380 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 :: 113.110 Ave N Shift Values>> N :: 115.7(5.05) 1.E60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 I 0.31 E 0.28 K 0.04 M 0.01 Q 0.01 C Shift Assignments>> C :: 179.480 CA :: 60.390 CB :: 29.450 CG :: 36.520 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 :: 8.870 HA :: 4.000 HB2 :: 2.090 HB3 :: 2.380 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 :: 121.010 Ave N Shift Values>> N :: 120.68(3.68) 1.M61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 M 0.34 Q 0.11 K 0.06 E 0.03 R 0.01 C Shift Assignments>> C :: 178.520 CA :: 58.400 CB :: 31.830 CG :: 32.390 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 :: 8.430 HA :: 4.270 HB2 :: 2.060 HG2 :: 2.650 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 :: 116.600 Ave N Shift Values>> N :: 120.1(3.88) 1.E62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.36 C 0.35 I 0.18 K 0.04 M 0.04 Q 0.01 C Shift Assignments>> C :: 179.420 CA :: 58.970 CB :: 30.040 CG :: 36.730 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 :: 7.890 HA :: 4.070 HB2 :: 2.270 HB3 :: 2.000 HG2 :: 2.220 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 :: 121.060 Ave N Shift Values>> N :: 120.68(3.68) 1.L63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.48 C 0.46 K 0.03 HN Overlap>> 1.D149 1.D149 C Shift Assignments>> C :: 180.070 CA :: 57.960 CB :: 41.300 CD1 :: 22.930 CD2 :: 25.130 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 :: 8.010 HA :: 4.120 HB2 :: 1.610 HB3 :: 1.880 HD11 :: 0.830 HD12 :: 0.830 HD13 :: 0.830 HD21 :: 0.860 HD22 :: 0.860 HD23 :: 0.860 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 119.240 Ave N Shift Values>> N :: 121.98(4.07) 1.I64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.93 C 0.06 C Shift Assignments>> C :: 178.860 CA :: 65.620 CB :: 38.050 CG1 :: 29.320 CG2 :: 16.810 CD1 :: 13.080 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 :: 8.170 HA :: 3.750 HB :: 2.030 HG12 :: 1.780 HG13 :: 1.150 HG21 :: 0.910 HG22 :: 0.910 HG23 :: 0.910 HD11 :: 0.870 HD12 :: 0.870 HD13 :: 0.870 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 123.500 Ave N Shift Values>> N :: 121.6(4.72) 1.E65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.31 I 0.27 K 0.05 M 0.01 Q 0.01 C Shift Assignments>> C :: 179.580 CA :: 59.850 CB :: 29.420 CG :: 36.570 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 :: 4.070 HB2 :: 2.120 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 :: 121.060 Ave N Shift Values>> N :: 120.68(3.68) 1.L66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.36 K 0.29 C 0.25 R 0.05 G 0.02 C Shift Assignments>> C :: 178.730 CA :: 58.240 CB :: 42.520 CG :: 27.170 CD1 :: 24.660 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 :: 8.440 HA :: 4.130 HB2 :: 1.540 HB3 :: 1.840 HG :: 1.630 HD11 :: 0.860 HD12 :: 0.860 HD13 :: 0.860 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 120.420 Ave N Shift Values>> N :: 121.98(4.07) 1.S67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.N73 1.N73 C Shift Assignments>> C :: 176.240 CA :: 61.710 CB :: 62.360 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.270 HA :: 4.190 HB2 :: 3.930 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 114.230 Ave N Shift Values>> N :: 116.3(3.95) 1.Q68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 K 0.23 Q 0.23 E 0.09 R 0.08 I 0.03 M 0.01 C Shift Assignments>> C :: 178.340 CA :: 58.960 CB :: 28.120 CG :: 33.780 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 :: 7.950 HA :: 4.150 HB2 :: 2.230 HB3 :: 2.530 HG2 :: 2.560 HG3 :: 2.440 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 120.680 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.Q69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 K 0.25 Q 0.23 R 0.09 E 0.08 M 0.03 I 0.02 C Shift Assignments>> C :: 178.760 CA :: 58.870 CB :: 28.500 CG :: 33.460 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 7.900 HA :: 4.120 HB2 :: 2.240 HG2 :: 2.470 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 119.110 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.I70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.9 C 0.09 HN Overlap>> 1.N71 1.N71 C Shift Assignments>> C :: 179.280 CA :: 64.640 CB :: 38.040 CG1 :: 29.230 CG2 :: 17.600 CD1 :: 14.580 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.630 HA :: 3.730 HB :: 1.860 HG12 :: 1.750 HG13 :: 1.000 HG21 :: 0.900 HG22 :: 0.900 HG23 :: 0.900 HD11 :: 0.740 HD12 :: 0.740 HD13 :: 0.740 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 :: 119.820 Ave N Shift Values>> N :: 121.6(4.72) 1.N71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 Y 0.22 F 0.15 E 0.11 N 0.09 D 0.06 I 0.05 M 0.02 L 0.01 HN Overlap>> 1.I70 1.I70 C Shift Assignments>> C :: 176.910 CA :: 56.320 CB :: 38.040 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 :: 8.630 HA :: 4.330 HB2 :: 2.740 HB3 :: 2.910 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 119.790 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.M72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 M 0.35 Q 0.14 E 0.06 K 0.04 C Shift Assignments>> C :: 177.710 CA :: 57.870 CB :: 32.990 CG :: 32.090 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 :: 8.230 HA :: 4.400 HB2 :: 2.140 HB3 :: 2.640 HG2 :: 2.640 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 :: 117.100 Ave N Shift Values>> N :: 120.1(3.88) 1.N73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.27 N 0.17 C 0.13 L 0.12 F 0.11 Y 0.11 K 0.04 HN Overlap>> 1.S67 1.S67 C Shift Assignments>> C :: 176.230 CA :: 54.550 CB :: 40.150 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 :: 8.240 HA :: 4.980 HB2 :: 2.890 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 :: 114.330 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.L74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.49 C 0.26 R 0.14 G 0.05 A 0.04 C Shift Assignments>> C :: 177.890 CA :: 54.650 CB :: 42.900 CG :: 27.250 CD1 :: 22.980 CD2 :: 25.700 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 7.610 HA :: 4.810 HB2 :: 2.360 HB3 :: 1.980 HG :: 1.600 HD11 :: 0.960 HD12 :: 0.960 HD13 :: 0.960 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 :: 118.970 Ave N Shift Values>> N :: 121.98(4.07) 1.G75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 C 0.13 L 0.05 C Shift Assignments>> C :: 175.620 CA :: 46.550 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.980 HA2 :: 3.870 HA3 :: 3.950 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.260 Ave N Shift Values>> N :: 109.91(4.29) 1.G76 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>> C :: 172.960 CA :: 45.750 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.170 HA2 :: 4.200 HA3 :: 3.700 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 104.550 Ave N Shift Values>> N :: 109.91(4.29) 1.H77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.24 C 0.22 H 0.14 K 0.13 R 0.12 Q 0.05 E 0.05 C Shift Assignments>> C :: 172.270 CA :: 53.560 CB :: 31.980 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 7.510 HA :: 5.140 HB2 :: 2.860 HB3 :: 3.080 HD2 :: 6.909 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 116.690 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.V78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.5 C 0.49 C Shift Assignments>> C :: 175.440 CA :: 60.500 CB :: 34.750 CG1 :: 20.990 CG2 :: 22.700 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 :: 8.980 HA :: 5.010 HB :: 2.470 HG11 :: 0.990 HG12 :: 0.990 HG13 :: 0.990 HG21 :: 1.130 HG22 :: 1.130 HG23 :: 1.130 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 115.300 Ave N Shift Values>> N :: 121.02(4.96) 1.D79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.34 N 0.23 L 0.14 C 0.13 K 0.05 F 0.04 Y 0.03 R 0.01 HN Overlap>> 1.I119 1.I119 C Shift Assignments>> C :: 176.470 CA :: 51.560 CB :: 41.150 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 :: 9.320 HA :: 5.510 HB2 :: 2.510 HB3 :: 2.980 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 :: 126.730 Ave N Shift Values>> N :: 120.73(4.2) 1.F80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.45 C 0.18 Y 0.17 F 0.15 E 0.02 C Shift Assignments>> C :: 176.380 CA :: 61.540 CB :: 38.210 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 :: 8.470 HA :: 3.290 HB2 :: 2.080 HB3 :: 2.440 HD1 :: 6.714 HE1 :: 7.071 HZ :: 7.217 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 :: 118.450 Ave N Shift Values>> N :: 120.69(4.18) 1.D81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.26 Y 0.24 C 0.17 I 0.08 L 0.07 D 0.06 K 0.05 N 0.01 HN Overlap>> 1.E33 1.E33 1.M54 1.M54 C Shift Assignments>> C :: 179.670 CA :: 57.940 CB :: 40.140 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 :: 7.600 HA :: 4.040 HB2 :: 2.570 HB3 :: 2.740 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 118.160 Ave N Shift Values>> N :: 120.73(4.2) 1.D82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.21 F 0.17 L 0.14 Y 0.13 C 0.13 D 0.08 R 0.06 I 0.03 C Shift Assignments>> C :: 178.350 CA :: 57.410 CB :: 41.390 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.680 HA :: 4.350 HB2 :: 2.530 HB3 :: 3.150 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 :: 121.670 Ave N Shift Values>> N :: 120.73(4.2) 1.F83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.37 F 0.23 Y 0.2 C 0.16 C Shift Assignments>> C :: 176.680 CA :: 61.230 CB :: 39.720 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 :: 8.620 HA :: 4.070 HB2 :: 3.140 HB3 :: 3.360 HD1 :: 7.104 HE1 :: 7.494 HZ :: 7.317 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 122.090 Ave N Shift Values>> N :: 120.69(4.18) 1.V84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.93 C 0.06 C Shift Assignments>> C :: 178.870 CA :: 67.460 CB :: 31.420 CG1 :: 24.060 CG2 :: 21.500 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 :: 8.300 HA :: 2.990 HB :: 1.810 HG11 :: 0.290 HG12 :: 0.290 HG13 :: 0.290 HG21 :: 0.640 HG22 :: 0.640 HG23 :: 0.640 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 :: 120.090 Ave N Shift Values>> N :: 121.02(4.96) 1.E85 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.E26 1.E26 C Shift Assignments>> C :: 178.470 CA :: 59.160 CB :: 29.390 CG :: 36.140 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 :: 7.600 HA :: 3.920 HB2 :: 2.120 HG2 :: 2.210 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 :: 120.250 Ave N Shift Values>> N :: 120.68(3.68) 1.L86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.47 C 0.3 R 0.16 G 0.05 C Shift Assignments>> C :: 178.500 CA :: 56.880 CB :: 43.020 CG :: 27.200 CD1 :: 24.300 CD2 :: 25.710 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 :: 7.860 HA :: 4.120 HB2 :: 1.330 HB3 :: 1.710 HG :: 1.790 HD11 :: 0.820 HD12 :: 0.820 HD13 :: 0.820 HD21 :: 0.800 HD22 :: 0.800 HD23 :: 0.800 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 :: 117.470 Ave N Shift Values>> N :: 121.98(4.07) 1.M87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.4 C 0.39 Q 0.09 K 0.07 E 0.01 R 0.01 C Shift Assignments>> C :: 178.620 CA :: 56.900 CB :: 31.850 CG :: 32.000 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 :: 8.260 HA :: 4.340 HB2 :: 1.410 HG2 :: 1.830 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 :: 114.470 Ave N Shift Values>> N :: 120.1(3.88) 1.G88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.67 A 0.12 N 0.06 C 0.06 D 0.02 G 0.01 C Shift Assignments>> CA :: 49.150 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.310 HA2 :: 4.170 HA3 :: 3.590 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.310 Ave N Shift Values>> N :: 109.91(4.29) 1.P89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.61 C 0.25 P 0.12 C Shift Assignments>> C :: 178.730 CA :: 65.160 CB :: 32.320 CG :: 27.620 CD :: 47.230 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 :: 4.180 HB2 :: 1.690 HB3 :: 2.360 HG2 :: 2.050 HG3 :: 1.870 HD2 :: 3.420 HD3 :: 3.530 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.K90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.17 R 0.15 M 0.15 K 0.14 E 0.12 H 0.11 Q 0.07 V 0.04 I 0.01 C Shift Assignments>> C :: 177.960 CA :: 57.610 CB :: 31.710 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 :: 7.070 HA :: 4.000 HB2 :: 1.630 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 :: 114.730 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.L91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.51 C 0.33 K 0.12 G 0.01 C Shift Assignments>> C :: 179.030 CA :: 57.220 CB :: 41.980 CD1 :: 23.720 CD2 :: 25.640 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 7.670 HA :: 4.140 HB2 :: 1.640 HD11 :: 0.800 HD12 :: 0.800 HD13 :: 0.800 HD21 :: 0.780 HD22 :: 0.780 HD23 :: 0.780 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 :: 119.380 Ave N Shift Values>> N :: 121.98(4.07) 1.L92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 C 0.31 R 0.08 A 0.02 G 0.01 C Shift Assignments>> C :: 177.440 CA :: 55.820 CB :: 41.990 CG :: 27.000 CD1 :: 23.030 CD2 :: 25.290 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 :: 7.860 HA :: 4.170 HB2 :: 1.630 HG :: 1.600 HD11 :: 0.730 HD12 :: 0.730 HD13 :: 0.730 HD21 :: 0.750 HD22 :: 0.750 HD23 :: 0.750 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 :: 118.110 Ave N Shift Values>> N :: 121.98(4.07) 1.A93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.69 M 0.26 C 0.02 C Shift Assignments>> C :: 177.960 CA :: 53.170 CB :: 19.130 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.440 HA :: 4.260 HB1 :: 1.490 HB2 :: 1.490 HB3 :: 1.490 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.930 Ave N Shift Values>> N :: 123.23(3.7) 1.E94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.37 C 0.36 M 0.1 K 0.06 I 0.05 Q 0.03 HN Overlap>> 1.E29 1.E29 C Shift Assignments>> C :: 176.900 CA :: 56.880 CB :: 30.450 CG :: 36.450 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 :: 8.120 HA :: 4.400 HB2 :: 2.370 HG2 :: 2.360 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 :: 118.940 Ave N Shift Values>> N :: 120.68(3.68) 1.T95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.92 C 0.07 C Shift Assignments>> C :: 174.650 CA :: 62.080 CB :: 69.990 CG2 :: 21.860 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 :: 8.020 HA :: 4.400 HB :: 4.330 HG21 :: 1.240 HG22 :: 1.240 HG23 :: 1.240 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 :: 113.590 Ave N Shift Values>> N :: 115.7(5.05) 1.A96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.7 M 0.24 C 0.03 L 0.01 C Shift Assignments>> C :: 177.460 CA :: 53.070 CB :: 19.440 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.300 HA :: 4.320 HB1 :: 1.420 HB2 :: 1.420 HB3 :: 1.420 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.550 Ave N Shift Values>> N :: 123.23(3.7) 1.D97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.24 L 0.19 K 0.14 C 0.11 F 0.1 Y 0.08 N 0.07 R 0.03 C Shift Assignments>> C :: 176.060 CA :: 54.860 CB :: 41.130 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 :: 8.290 HA :: 4.610 HB2 :: 2.600 HB3 :: 2.750 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 :: 118.640 Ave N Shift Values>> N :: 120.73(4.2) 1.M98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.37 C 0.33 Q 0.17 E 0.07 K 0.04 C Shift Assignments>> C :: 176.220 CA :: 55.870 CB :: 33.360 CG :: 32.070 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 :: 8.110 HA :: 4.490 HB2 :: 2.070 HG2 :: 2.610 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 :: 119.800 Ave N Shift Values>> N :: 120.1(3.88) 1.I99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.68 C 0.31 C Shift Assignments>> C :: 175.490 CA :: 61.020 CB :: 38.850 CG1 :: 27.280 CG2 :: 17.500 CD1 :: 13.220 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 :: 4.200 HB :: 1.830 HG12 :: 1.520 HG13 :: 1.200 HG21 :: 0.950 HG22 :: 0.950 HG23 :: 0.950 HD11 :: 0.840 HD12 :: 0.840 HD13 :: 0.840 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.G100 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.63 L 0.14 C 0.09 R 0.08 F 0.01 D 0.01 C Shift Assignments>> C :: 174.140 CA :: 44.890 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.480 HA2 :: 4.160 HA3 :: 3.990 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 112.750 Ave N Shift Values>> N :: 109.91(4.29) 1.V101 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.92 C 0.07 C Shift Assignments>> C :: 177.200 CA :: 65.040 CB :: 31.830 CG1 :: 21.680 CG2 :: 21.090 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 :: 8.160 HA :: 3.920 HB :: 2.150 HG11 :: 1.070 HG12 :: 1.070 HG13 :: 1.070 HG21 :: 1.020 HG22 :: 1.020 HG23 :: 1.020 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 :: 119.570 Ave N Shift Values>> N :: 121.02(4.96) 1.K102 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.21 K 0.14 V 0.13 R 0.12 M 0.11 E 0.1 H 0.08 Q 0.04 I 0.02 C Shift Assignments>> C :: 178.110 CA :: 59.120 CB :: 32.050 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 :: 8.410 HA :: 4.010 HB2 :: 1.790 HB3 :: 1.890 HG2 :: 1.440 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 :: 122.150 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.E103 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 I 0.32 E 0.27 K 0.03 C Shift Assignments>> C :: 179.870 CA :: 59.290 CB :: 28.840 CG :: 37.210 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 :: 8.370 HA :: 4.180 HB2 :: 2.240 HB3 :: 2.060 HG2 :: 2.500 HG3 :: 2.320 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 :: 119.400 Ave N Shift Values>> N :: 120.68(3.68) 1.L104 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.36 C 0.36 R 0.22 K 0.02 G 0.01 C Shift Assignments>> C :: 179.090 CA :: 58.040 CB :: 42.150 CG :: 27.670 CD1 :: 24.000 CD2 :: 26.360 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 :: 8.370 HA :: 4.320 HB2 :: 2.250 HB3 :: 1.590 HG :: 1.840 HD11 :: 0.820 HD12 :: 0.820 HD13 :: 0.820 HD21 :: 0.870 HD22 :: 0.870 HD23 :: 0.870 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 :: 121.930 Ave N Shift Values>> N :: 121.98(4.07) 1.R105 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.35 C 0.32 K 0.22 L 0.06 G 0.02 C Shift Assignments>> C :: 178.910 CA :: 59.360 CB :: 29.000 CG :: 26.630 CD :: 42.630 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 :: 8.700 HA :: 3.990 HB2 :: 1.870 HG2 :: 1.390 HD2 :: 2.740 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 :: 120.490 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.D106 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.23 F 0.23 C 0.18 D 0.11 L 0.08 I 0.05 N 0.04 K 0.03 E 0.01 C Shift Assignments>> C :: 178.590 CA :: 56.970 CB :: 39.740 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 :: 8.060 HA :: 4.420 HB2 :: 2.790 HB3 :: 2.680 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 120.040 Ave N Shift Values>> N :: 120.73(4.2) 1.A107 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.53 A 0.4 I 0.02 C 0.02 C Shift Assignments>> C :: 178.320 CA :: 54.640 CB :: 17.640 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.000 HA :: 4.130 HB1 :: 1.660 HB2 :: 1.660 HB3 :: 1.660 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.030 Ave N Shift Values>> N :: 123.23(3.7) 1.F108 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.39 F 0.22 Y 0.2 C 0.16 C Shift Assignments>> C :: 176.820 CA :: 61.220 CB :: 39.310 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 8.420 HA :: 3.060 HB2 :: 2.880 HB3 :: 3.120 HD1 :: 6.570 HE1 :: 7.000 HZ :: 7.290 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 :: 118.830 Ave N Shift Values>> N :: 120.69(4.18) SRO Rule Breaks>> (HA > HB3 : 0.9955) 1.R109 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.45 C 0.36 K 0.11 G 0.04 L 0.02 C Shift Assignments>> C :: 178.300 CA :: 58.540 CB :: 29.850 CG :: 27.150 CD :: 42.930 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 :: 7.700 HA :: 3.950 HB2 :: 1.910 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 :: 115.630 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.E110 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.33 I 0.12 K 0.11 Q 0.05 M 0.02 C Shift Assignments>> C :: 178.250 CA :: 58.120 CB :: 28.990 CG :: 36.160 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 :: 7.500 HA :: 3.870 HB2 :: 2.030 HB3 :: 1.930 HG2 :: 2.270 HG3 :: 2.040 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 :: 117.530 Ave N Shift Values>> N :: 120.68(3.68) 1.F111 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.27 F 0.24 C 0.21 I 0.09 D 0.06 L 0.03 E 0.03 N 0.02 HN Overlap>> 1.E126 1.D147 1.E126 1.D147 C Shift Assignments>> C :: 176.610 CA :: 57.570 CB :: 39.080 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 :: 7.620 HA :: 4.430 HB2 :: 2.780 HD1 :: 7.190 HE1 :: 7.300 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 :: 116.750 Ave N Shift Values>> N :: 120.69(4.18) 1.D112 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> N 0.54 D 0.16 C 0.16 Y 0.05 F 0.04 L 0.02 HN Overlap>> 1.R146 1.R146 C Shift Assignments>> C :: 177.010 CA :: 51.950 CB :: 38.640 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 :: 7.520 HA :: 4.530 HB2 :: 2.600 HB3 :: 1.730(S) 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 :: 118.840 Ave N Shift Values>> N :: 120.73(4.2) 1.T113 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.96 C 0.03 C Shift Assignments>> C :: 176.410 CA :: 64.890 CB :: 68.620 CG2 :: 22.530 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 :: 7.890 HA :: 3.930 HB :: 4.190 HG21 :: 1.280 HG22 :: 1.280 HG23 :: 1.280 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 118.410 Ave N Shift Values>> N :: 115.7(5.05) 1.N114 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.53 C 0.27 D 0.04 Y 0.04 M 0.03 E 0.02 F 0.02 C Shift Assignments>> C :: 176.660 CA :: 51.530 CB :: 37.010 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.050 HA :: 4.810 HB2 :: 3.290 HB3 :: 2.870 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 :: 115.790 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.G115 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.71 C 0.2 L 0.03 A 0.01 P 0.01 C Shift Assignments>> C :: 174.790 CA :: 47.210 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.620 HA2 :: 3.800 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.930 Ave N Shift Values>> N :: 109.91(4.29) 1.D116 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.31 N 0.27 C 0.12 L 0.11 F 0.06 Y 0.06 K 0.03 HN Overlap>> 1.D153 1.D153 C Shift Assignments>> C :: 177.570 CA :: 53.070 CB :: 40.250 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 :: 8.000 HA :: 4.530 HB2 :: 3.100 HB3 :: 2.420 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 :: 118.910 Ave N Shift Values>> N :: 120.73(4.2) 1.G117 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 HN Overlap>> 1.G40 1.G40 C Shift Assignments>> C :: 173.180 CA :: 45.400 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 10.430 HA2 :: 4.290 HA3 :: 3.600 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 112.670 Ave N Shift Values>> N :: 109.91(4.29) 1.E118 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.55 M 0.33 E 0.08 Q 0.02 C Shift Assignments>> C :: 174.240 CA :: 53.640 CB :: 33.550 CG :: 35.410 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 :: 7.890 HA :: 4.910 HB2 :: 1.730 HB3 :: 1.840 HG2 :: 2.060 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 :: 116.910 Ave N Shift Values>> N :: 120.68(3.68) 1.I119 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.55 C 0.43 HN Overlap>> 1.D79 1.D79 C Shift Assignments>> C :: 175.560 CA :: 59.420 CB :: 37.710 CG1 :: 27.730 CG2 :: 18.370 CD1 :: 14.220 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 :: 9.320 HA :: 4.950 HB :: 1.990 HG12 :: 0.890 HG13 :: 0.390 HG21 :: 0.890 HG22 :: 0.890 HG23 :: 0.890 HD11 :: 0.240 HD12 :: 0.240 HD13 :: 0.240 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 :: 126.630 Ave N Shift Values>> N :: 121.6(4.72) 1.S120 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.98 T 0.01 C Shift Assignments>> C :: 175.510 CA :: 56.420 CB :: 65.420 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 9.240 HA :: 4.810 HB2 :: 4.450 HB3 :: 4.010 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 124.530 Ave N Shift Values>> N :: 116.3(3.95) 1.T121 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.97 C 0.02 C Shift Assignments>> C :: 175.510 CA :: 67.040 CB :: 67.860 CG2 :: 22.660 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 :: 8.810 HA :: 3.810 HB :: 4.190 HG21 :: 1.230 HG22 :: 1.230 HG23 :: 1.230 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 :: 114.300 Ave N Shift Values>> N :: 115.7(5.05) 1.S122 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 177.720 CA :: 61.730 CB :: 61.730 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.190 HA :: 4.190 HB2 :: 3.900 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 :: 115.880 Ave N Shift Values>> N :: 116.3(3.95) 1.E123 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.34 C 0.33 I 0.13 K 0.1 Q 0.04 M 0.02 C Shift Assignments>> C :: 180.410 CA :: 58.330 CB :: 29.270 CG :: 36.180 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 7.720 HA :: 4.160 HB2 :: 2.500 HB3 :: 2.320 HG2 :: 2.430 HG3 :: 2.580 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 123.340 Ave N Shift Values>> N :: 120.68(3.68) 1.L124 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.4 C 0.35 K 0.22 C Shift Assignments>> C :: 177.770 CA :: 57.410 CB :: 41.280 CD1 :: 26.620 CD2 :: 23.300 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 :: 8.820 HA :: 3.950 HB2 :: 1.950 HB3 :: 1.510 HG :: 1.610 HD11 :: 0.900 HD12 :: 0.900 HD13 :: 0.900 HD21 :: 0.950 HD22 :: 0.950 HD23 :: 0.950 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 :: 122.540 Ave N Shift Values>> N :: 121.98(4.07) 1.R125 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.45 C 0.37 K 0.12 G 0.04 C Shift Assignments>> C :: 178.440 CA :: 60.220 CB :: 30.010 CG :: 27.830 CD :: 42.830 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 :: 8.310 HA :: 3.660 HB2 :: 1.980 HB3 :: 1.910 HG2 :: 1.490 HG3 :: 1.630 HD2 :: 3.180 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 118.960 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.E126 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.3 E 0.29 K 0.14 Q 0.11 I 0.08 M 0.03 HN Overlap>> 1.F111 1.F111 1.D147 1.D147 C Shift Assignments>> C :: 178.700 CA :: 58.330 CB :: 29.250 CG :: 35.510 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 7.570 HA :: 4.120 HB2 :: 2.050 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 :: 116.810 Ave N Shift Values>> N :: 120.68(3.68) 1.A127 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.54 A 0.39 I 0.02 C 0.02 HN Overlap>> 1.Y56 1.Y56 C Shift Assignments>> C :: 179.960 CA :: 54.570 CB :: 17.430 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.860 HA :: 3.750 HB1 :: 0.730 HB2 :: 0.730 HB3 :: 0.730 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.670 Ave N Shift Values>> N :: 123.23(3.7) 1.M128 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 M 0.28 Q 0.19 K 0.1 E 0.06 R 0.01 C Shift Assignments>> C :: 178.180 CA :: 57.100 CB :: 31.440 CG :: 32.900 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 :: 8.330 HA :: 4.220 HB2 :: 2.140 HB3 :: 1.860 HG2 :: 2.630 HG3 :: 2.550 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 :: 115.210 Ave N Shift Values>> N :: 120.1(3.88) 1.R129 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.42 C 0.35 K 0.11 G 0.07 L 0.03 HN Overlap>> 1.M164 1.M164 C Shift Assignments>> C :: 178.910 CA :: 58.960 CB :: 29.590 CG :: 26.750 CD :: 43.270 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 7.820 HA :: 3.990 HB2 :: 1.880 HG2 :: 1.620 HD2 :: 2.780 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 :: 119.220 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.K130 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.21 K 0.16 M 0.13 V 0.1 R 0.1 Q 0.08 E 0.08 H 0.07 I 0.01 C Shift Assignments>> C :: 178.520 CA :: 58.660 CB :: 32.530 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 :: 7.490 HA :: 4.060 HB2 :: 1.940 HG2 :: 1.430 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 :: 118.310 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.L131 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.5 C 0.33 R 0.09 G 0.05 A 0.01 C Shift Assignments>> C :: 178.520 CA :: 56.830 CB :: 42.880 CG :: 26.700 CD1 :: 22.660 CD2 :: 25.160 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.060 HA :: 4.230 HB2 :: 1.750 HB3 :: 1.580 HG :: 1.700 HD11 :: 0.860 HD12 :: 0.860 HD13 :: 0.860 HD21 :: 0.960 HD22 :: 0.960 HD23 :: 0.960 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 118.580 Ave N Shift Values>> N :: 121.98(4.07) 1.L132 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.51 C 0.29 R 0.09 A 0.07 G 0.02 C Shift Assignments>> C :: 178.470 CA :: 54.990 CB :: 42.400 CG :: 26.780 CD1 :: 22.480 CD2 :: 25.700 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.220 HA :: 4.360 HB2 :: 1.660 HB3 :: 1.350 HD11 :: 0.800 HD12 :: 0.800 HD13 :: 0.800 HD21 :: 0.800 HD22 :: 0.800 HD23 :: 0.800 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 :: 116.310 Ave N Shift Values>> N :: 121.98(4.07) 1.G133 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 :: 45.890 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.720 HA2 :: 4.080 HA3 :: 3.830 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.H134 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable C Shift Assignments>> C :: 175.080 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) 1.Q135 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.26 K 0.25 C 0.24 E 0.08 R 0.07 M 0.06 HN Overlap>> 1.E142 1.E142 C Shift Assignments>> C :: 175.990 CA :: 56.030 CB :: 28.930 CG :: 33.500 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 :: 8.200 HA :: 4.260 HB2 :: 2.050 HB3 :: 1.940 HG2 :: 2.220 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 119.250 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.V136 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.7 C 0.29 C Shift Assignments>> C :: 176.050 CA :: 61.840 CB :: 32.650 CG1 :: 20.840 CG2 :: 21.630 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 :: 7.920 HA :: 4.160 HB :: 2.060 HG11 :: 0.900 HG12 :: 0.900 HG13 :: 0.900 HG21 :: 0.920 HG22 :: 0.920 HG23 :: 0.920 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 :: 119.690 Ave N Shift Values>> N :: 121.02(4.96) 1.G137 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.68 L 0.12 C 0.08 R 0.06 F 0.01 C Shift Assignments>> CA :: 45.020 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.640 HA2 :: 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 :: 111.890 Ave N Shift Values>> N :: 109.91(4.29) 1.H138 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.R139 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.D140 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable C Shift Assignments>> C :: 178.240 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) 1.I141 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.77 C 0.22 C Shift Assignments>> C :: 176.780 CA :: 62.820 CB :: 36.940 CG1 :: 28.780 CG2 :: 18.170 CD1 :: 12.620 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 :: 8.090 HA :: 3.780 HB :: 1.990 HG12 :: 1.460 HG13 :: 1.300 HG21 :: 0.930 HG22 :: 0.930 HG23 :: 0.930 HD11 :: 0.770 HD12 :: 0.770 HD13 :: 0.770 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 121.900 Ave N Shift Values>> N :: 121.6(4.72) 1.E142 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 E 0.29 I 0.19 K 0.1 Q 0.04 M 0.01 HN Overlap>> 1.Q135 1.Q135 C Shift Assignments>> C :: 179.280 CA :: 59.030 CB :: 28.600 CG :: 36.080 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 :: 8.130 HA :: 3.880 HB2 :: 2.030 HG2 :: 2.270 HG3 :: 2.050 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 :: 119.220 Ave N Shift Values>> N :: 120.68(3.68) 1.E143 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.34 C 0.33 I 0.15 K 0.09 Q 0.04 M 0.02 C Shift Assignments>> C :: 178.410 CA :: 58.780 CB :: 29.300 CG :: 36.160 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 :: 7.590 HA :: 3.970 HB2 :: 2.120 HG2 :: 2.240 HG3 :: 2.370 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 118.030 Ave N Shift Values>> N :: 120.68(3.68) 1.I144 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.9 C 0.09 C Shift Assignments>> C :: 178.140 CA :: 64.570 CB :: 38.410 CG1 :: 28.810 CG2 :: 17.300 CD1 :: 13.650 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 :: 7.560 HA :: 3.750 HB :: 1.920 HG12 :: 1.700 HG13 :: 1.040 HG21 :: 0.850 HG22 :: 0.850 HG23 :: 0.850 HD11 :: 0.780 HD12 :: 0.780 HD13 :: 0.780 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 :: 119.670 Ave N Shift Values>> N :: 121.6(4.72) 1.I145 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.88 C 0.11 C Shift Assignments>> C :: 177.150 CA :: 64.260 CB :: 37.350 CG1 :: 28.690 CG2 :: 17.380 CD1 :: 13.170 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 :: 8.040 HA :: 3.630 HB :: 1.930 HG12 :: 1.550 HG13 :: 1.120 HG21 :: 0.870 HG22 :: 0.870 HG23 :: 0.870 HD11 :: 0.720 HD12 :: 0.720 HD13 :: 0.720 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 :: 116.770 Ave N Shift Values>> N :: 121.6(4.72) 1.R146 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.41 C 0.37 K 0.17 P 0.01 L 0.01 HN Overlap>> 1.D112 1.D112 C Shift Assignments>> C :: 177.770 CA :: 58.710 CB :: 29.910 CG :: 26.720 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 :: 7.470 HA :: 4.060 HB2 :: 1.880 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 118.860 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.D147 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.2 K 0.18 D 0.18 C 0.11 F 0.1 Y 0.08 R 0.06 N 0.03 HN Overlap>> 1.F111 1.E126 1.F111 1.E126 C Shift Assignments>> C :: 177.260 CA :: 55.570 CB :: 41.470 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 :: 7.630 HA :: 4.470 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 :: 116.820 Ave N Shift Values>> N :: 120.73(4.2) 1.V148 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 A 0.44 V 0.01 C Shift Assignments>> C :: 176.710 CA :: 52.650 CB :: 32.520 CG1 :: 23.610 CG2 :: 21.740 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 :: 7.720 HA :: 4.050 HB :: 2.120 HG11 :: 0.970 HG12 :: 0.970 HG13 :: 0.970 HG21 :: 0.960 HG22 :: 0.960 HG23 :: 0.960 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 :: 114.330 Ave N Shift Values>> N :: 121.02(4.96) 1.D149 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.46 D 0.19 C 0.15 Y 0.06 F 0.05 L 0.03 HN Overlap>> 1.L63 1.L63 C Shift Assignments>> C :: 176.860 CA :: 52.810 CB :: 38.910 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 :: 7.970 HA :: 4.690 HB2 :: 2.930 HB3 :: 2.220 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 119.310 Ave N Shift Values>> N :: 120.73(4.2) 1.L150 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.44 C 0.41 R 0.06 A 0.04 G 0.02 C Shift Assignments>> C :: 178.440 CA :: 56.960 CB :: 42.270 CG :: 26.450 CD1 :: 21.640 CD2 :: 25.040 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 :: 7.800 HA :: 4.080 HB2 :: 1.830 HB3 :: 1.580 HG :: 1.750 HD11 :: 0.960 HD12 :: 0.960 HD13 :: 0.960 HD21 :: 0.860 HD22 :: 0.860 HD23 :: 0.860 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 126.570 Ave N Shift Values>> N :: 121.98(4.07) 1.N151 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.53 C 0.28 D 0.04 Y 0.03 M 0.03 E 0.02 F 0.02 C Shift Assignments>> C :: 176.640 CA :: 51.390 CB :: 36.970 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 :: 7.990 HA :: 4.780 HB2 :: 3.270 HB3 :: 2.850 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 :: 112.520 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.G152 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>> C :: 174.790 CA :: 47.100 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.700 HA2 :: 3.800 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.370 Ave N Shift Values>> N :: 109.91(4.29) 1.D153 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.31 N 0.27 C 0.12 L 0.11 F 0.06 Y 0.06 K 0.03 HN Overlap>> 1.D116 1.D116 C Shift Assignments>> C :: 177.730 CA :: 53.070 CB :: 40.250 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 :: 8.000 HA :: 4.510 HB2 :: 3.080 HB3 :: 2.410 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 :: 118.910 Ave N Shift Values>> N :: 120.73(4.2) 1.G154 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 C 0.08 L 0.08 R 0.02 C Shift Assignments>> C :: 173.360 CA :: 45.500 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 10.360 HA2 :: 4.120 HA3 :: 3.480 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 113.010 Ave N Shift Values>> N :: 109.91(4.29) 1.R155 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 R 0.28 K 0.19 G 0.12 C Shift Assignments>> C :: 174.410 CA :: 53.470 CB :: 32.790 CG :: 25.940 CD :: 43.340 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 :: 8.000 HA :: 4.830 HB2 :: 1.510 HD2 :: 2.970 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 118.110 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.V156 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.65 C 0.34 C Shift Assignments>> C :: 175.530 CA :: 61.190 CB :: 32.590 CG1 :: 21.390 CG2 :: 21.840 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 :: 9.390 HA :: 5.090 HB :: 2.230 HG11 :: 1.140 HG12 :: 1.140 HG13 :: 1.140 HG21 :: 0.810 HG22 :: 0.810 HG23 :: 0.810 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 :: 126.270 Ave N Shift Values>> N :: 121.02(4.96) 1.D157 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.33 L 0.19 N 0.14 C 0.12 K 0.08 F 0.04 R 0.04 Y 0.03 C Shift Assignments>> C :: 176.100 CA :: 52.090 CB :: 41.620 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 :: 8.680 HA :: 5.110 HB2 :: 3.300 HB3 :: 2.690 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 :: 127.840 Ave N Shift Values>> N :: 120.73(4.2) 1.F158 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.52 C 0.16 Y 0.14 F 0.14 E 0.01 C Shift Assignments>> C :: 176.490 CA :: 62.220 CB :: 38.490 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 :: 8.800 HA :: 3.730 HB2 :: 2.660 HB3 :: 2.430 HD1 :: 6.600 HE1 :: 7.050 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 :: 118.460 Ave N Shift Values>> N :: 120.69(4.18) 1.E159 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 I 0.32 E 0.26 K 0.05 Q 0.01 C Shift Assignments>> C :: 180.530 CA :: 59.910 CB :: 28.670 CG :: 36.640 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 :: 8.110 HA :: 3.720 HB2 :: 2.020 HB3 :: 2.140 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 :: 117.940 Ave N Shift Values>> N :: 120.68(3.68) 1.E160 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.35 C 0.35 I 0.19 K 0.06 M 0.02 Q 0.01 C Shift Assignments>> C :: 179.580 CA :: 58.540 CB :: 29.410 CG :: 36.810 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 :: 3.970 HB2 :: 2.570 HB3 :: 2.170 HG2 :: 2.970 HG3 :: 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 :: 121.010 Ave N Shift Values>> N :: 120.68(3.68) 1.F161 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.37 F 0.23 Y 0.2 C 0.16 C Shift Assignments>> C :: 176.350 CA :: 61.210 CB :: 39.560 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 :: 3.970 HB2 :: 3.370 HB3 :: 3.110 HD1 :: 6.890 HE1 :: 7.130 HZ :: 7.020 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 123.540 Ave N Shift Values>> N :: 120.69(4.18) 1.V162 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.94 C 0.05 C Shift Assignments>> C :: 179.120 CA :: 66.740 CB :: 31.140 CG1 :: 23.360 CG2 :: 21.130 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 :: 8.520 HA :: 3.010 HB :: 1.810 HG11 :: 0.360 HG12 :: 0.360 HG13 :: 0.360 HG21 :: 0.670 HG22 :: 0.670 HG23 :: 0.670 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 :: 119.700 Ave N Shift Values>> N :: 121.02(4.96) 1.R163 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.15 E 0.15 K 0.14 I 0.13 Q 0.12 H 0.11 R 0.1 M 0.02 V 0.02 L 0.01 C Shift Assignments>> C :: 178.700 CA :: 59.050 CB :: 29.010 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 :: 7.470 HA :: 3.880 HB2 :: 1.820 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 :: 119.540 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.M164 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 M 0.34 Q 0.12 K 0.07 E 0.03 R 0.01 HN Overlap>> 1.R129 1.R129 C Shift Assignments>> C :: 177.500 CA :: 58.450 CB :: 32.410 CG :: 31.670 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 :: 7.720 HA :: 3.930 HB2 :: 2.200 HB3 :: 2.030 HG2 :: 2.290 HG3 :: 2.390 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 :: 119.200 Ave N Shift Values>> N :: 120.1(3.88) 1.M165 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.41 C 0.35 K 0.11 Q 0.06 R 0.04 C Shift Assignments>> C :: 176.940 CA :: 54.480 CB :: 31.190 CG :: 31.560 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 :: 7.620 HA :: 4.310 HB2 :: 1.670 HB3 :: 1.550 HG2 :: 1.870 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 :: 114.480 Ave N Shift Values>> N :: 120.1(3.88) 1.S166 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.130 CA :: 58.270 CB :: 63.610 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.500 HA :: 4.520 HB2 :: 3.870 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 114.730 Ave N Shift Values>> N :: 116.3(3.95) 1.R167 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.16 C 0.15 E 0.15 H 0.13 M 0.11 K 0.1 Q 0.1 V 0.03 I 0.02 C Shift Assignments>> CA :: 57.490 CB :: 31.050 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 :: 7.280 HA :: 4.070 HB2 :: 1.710 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 :: 127.070 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 2.CA1 Overall Status: Residue type CA not supported. ########################################################################### Overall Results: #Consistent: 163 #Clerical: 0 #Suspicious: 4 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 152 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 15 Shift Relative Order (SRO) Results: #Consistent: 166 #Suspicious: 1 C Shift Results: #Consistent: 588 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 847 #Duplicate: 0 #Unknown: 0 #Suspicious: 3 #Anomalous: 0 N Shift Results: #Consistent: 147 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.D35 HB3 = 1.740(S), Expected = 2.70, Std = 0.2900, ChiSquare = 9.3181e-04 1.D39 HB2 = 1.730(S), Expected = 2.74, Std = 0.2900, ChiSquare = 4.9628e-04 1.F108 SRO Rule Break>> HA > HB3 : 0.99548625359048 1.D112 HB3 = 1.730(S), Expected = 2.70, Std = 0.2900, ChiSquare = 8.2334e-04