Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.M1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> M 0.45 C 0.3 Q 0.19 K 0.03 E 0.01 C Shift Assignments>> C :: 175.8160 CA :: 55.1690 CB :: 32.9600 CG :: 31.7300 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> HA :: 4.3880 HB3 :: 2.0000 HG3 :: 2.4900 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) 1.G2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.86 L 0.08 C 0.02 C Shift Assignments>> C :: 172.7780 CA :: 45.5030 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.9770 HA2 :: 3.3600 HA3 :: 3.0300 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.7340 Ave N Shift Values>> N :: 109.67(3.87) 1.V3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.3 K 0.13 Q 0.13 V 0.12 M 0.1 E 0.05 W 0.03 R 0.02 H 0.02 I 0.02 Y 0.01 C Shift Assignments>> C :: 174.0200 CA :: 59.3270 CB :: 34.2000 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.4890 HA :: 5.0400 HB :: 1.8700 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 118.0320 Ave N Shift Values>> N :: 121.14(4.54) 1.T4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 HN Overlap>> 1.I8 1.I8 C Shift Assignments>> C :: 172.6780 CA :: 61.8000 CB :: 70.7120 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.4500 HA :: 4.4250 HB :: 4.1600 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 124.7000 Ave N Shift Values>> N :: 115.42(4.75) 1.V5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.59 C 0.4 C Shift Assignments>> C :: 175.7820 CA :: 61.3110 CB :: 32.4140 CG1 :: 21.0700 CG2 :: 20.5100 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.8060 HA :: 4.6950 HB :: 1.9880 HG11 :: 0.5800 HG12 :: 0.5800 HG13 :: 0.5800 HG21 :: 0.7400 HG22 :: 0.7400 HG23 :: 0.7400 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 127.0220 Ave N Shift Values>> N :: 121.14(4.54) 1.E6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.35 C 0.33 M 0.22 Q 0.04 K 0.02 C Shift Assignments>> C :: 175.5750 CA :: 54.4650 CB :: 30.9800 CG :: 36.2800 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 9.4120 HA :: 4.6670 HB3 :: 2.0400 HG3 :: 2.1000 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 128.9940 Ave N Shift Values>> N :: 120.67(3.48) 1.R7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.15 Q 0.15 W 0.13 E 0.13 H 0.12 C 0.12 R 0.1 M 0.03 I 0.02 L 0.01 C Shift Assignments>> C :: 176.6200 CA :: 56.9600 CB :: 29.0300 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.8860 HA :: 4.1700 HB3 :: 2.0400 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 125.9090 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.I8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.83 C 0.16 HN Overlap>> 1.T4 1.T4 C Shift Assignments>> C :: 175.1920 CA :: 63.4000 CB :: 39.6190 CG2 :: 16.5600 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.4410 HA :: 4.1300 HB :: 1.4900 HG21 :: 0.8900 HG22 :: 0.8900 HG23 :: 0.8900 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 124.7060 Ave N Shift Values>> N :: 121.46(4.28) 1.A9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.92 C 0.03 L 0.02 HN Overlap>> 1.F47 1.F47 C Shift Assignments>> C :: 174.8200 CA :: 49.9410 CB :: 20.8370 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.6020 HA :: 5.0000 HB1 :: 1.5000 HB2 :: 1.5000 HB3 :: 1.5000 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.9910 Ave N Shift Values>> N :: 123.23(3.54) 1.P10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.71 C 0.23 I 0.02 R 0.01 C Shift Assignments>> C :: 178.1220 CA :: 63.7220 CB :: 32.9630 CG :: 26.9800 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.4500 HB2 :: 2.2800 HB3 :: 2.1500 HG3 :: 2.0700 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.G11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.29 G 0.28 R 0.25 C 0.04 F 0.04 D 0.04 Y 0.02 C Shift Assignments>> C :: 174.4420 CA :: 44.0780 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.3050 HA2 :: 4.1800 HA3 :: 3.4900 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.5920 Ave N Shift Values>> N :: 109.67(3.87) 1.D12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.26 N 0.24 F 0.13 Y 0.12 L 0.11 C 0.08 C Shift Assignments>> C :: 178.3810 CA :: 54.6000 CB :: 39.7300 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.2760 HA :: 4.2680 HB2 :: 3.0100 HB3 :: 2.7000 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 119.8550 Ave N Shift Values>> N :: 120.65(3.86) 1.G13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.06 C 0.03 C Shift Assignments>> C :: 173.3120 CA :: 46.0480 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.9130 HA2 :: 4.0200 HA3 :: 3.4800 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.4610 Ave N Shift Values>> N :: 109.67(3.87) 1.K14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.24 C 0.24 Y 0.18 F 0.12 I 0.06 M 0.05 N 0.03 K 0.01 D 0.01 C Shift Assignments>> C :: 175.2300 CA :: 57.1340 CB :: 37.0900 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 9.0110 HA :: 4.6700 HB2 :: 2.1700 HB3 :: 1.9400 HG2 :: 1.6700 HG3 :: 1.5400 HD3 :: 1.3300 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 119.7990 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.N15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.34 D 0.28 L 0.1 F 0.09 Y 0.08 C 0.07 HN Overlap>> 1.V102 1.V102 C Shift Assignments>> C :: 171.4400 CA :: 53.6000 CB :: 39.7290 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 9.7400 HA :: 4.9100 HB2 :: 3.1200 HB3 :: 2.2800 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 123.5000 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.F16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.3 N 0.29 L 0.12 F 0.09 Y 0.08 C 0.07 C Shift Assignments>> C :: 174.7300 CA :: 53.7900 CB :: 40.0000 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.2490 HA :: 5.3700 HB3 :: 2.6300 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 122.3700 Ave N Shift Values>> N :: 120.45(4.18) 1.P17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.41 P 0.32 C 0.17 W 0.03 K 0.01 R 0.01 C Shift Assignments>> C :: 174.5800 CA :: 62.6220 CB :: 32.5000 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.5710 HB2 :: 2.0100 HB3 :: 1.6100 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.K18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 M 0.25 Q 0.13 K 0.09 N 0.08 E 0.08 H 0.02 Y 0.01 R 0.01 C Shift Assignments>> C :: 175.3800 CA :: 53.1800 CB :: 35.0110 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 9.4720 HA :: 4.6000 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 122.8180 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 K 0.38 R 0.05 V 0.04 HN Overlap>> 1.T24 1.T24 C Shift Assignments>> C :: 177.7970 CA :: 59.0940 CB :: 31.9000 CG :: 24.6500 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.2780 HA :: 3.8930 HB2 :: 1.8800 HB3 :: 1.7200 HG2 :: 1.5200 HG3 :: 1.3000 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 118.4370 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.67 L 0.18 R 0.06 C 0.03 F 0.02 D 0.01 Y 0.01 C Shift Assignments>> C :: 174.3310 CA :: 44.8060 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.1410 HA2 :: 4.4700 HA3 :: 3.3100 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 114.5760 Ave N Shift Values>> N :: 109.67(3.87) 1.D21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.25 L 0.23 K 0.16 F 0.11 Y 0.08 C 0.05 N 0.05 R 0.02 C Shift Assignments>> C :: 175.9440 CA :: 55.1000 CB :: 41.4060 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.4980 HA :: 4.8310 HB2 :: 2.8800 HB3 :: 2.5100 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 121.8650 Ave N Shift Values>> N :: 120.65(3.86) 1.K22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.5 C 0.38 Q 0.06 R 0.03 C Shift Assignments>> C :: 177.2600 CA :: 55.1200 CB :: 33.7300 CG :: 24.7800 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.3620 HA :: 5.1700 HB3 :: 1.7500 HG3 :: 1.3500 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 120.4570 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.68 V 0.3 C Shift Assignments>> C :: 174.0700 CA :: 59.1500 CB :: 34.6600 CG1 :: 22.9400 CG2 :: 20.3000 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 9.1200 HA :: 5.0800 HB :: 1.9700 HG11 :: 0.8400 HG12 :: 0.8400 HG13 :: 0.8400 HG21 :: 0.9600 HG22 :: 0.9600 HG23 :: 0.9600 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 117.0000 Ave N Shift Values>> N :: 121.14(4.54) 1.T24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.92 C 0.07 HN Overlap>> 1.K19 1.K19 C Shift Assignments>> C :: 174.4030 CA :: 62.3000 CB :: 69.5000 CG2 :: 20.9500 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.2800 HA :: 5.1200 HB :: 3.9190 HG21 :: 1.0400 HG22 :: 1.0400 HG23 :: 1.0400 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 118.5500 Ave N Shift Values>> N :: 115.42(4.75) 1.I25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.85 C 0.11 I 0.01 C Shift Assignments>> C :: 174.4480 CA :: 59.3000 CB :: 44.9940 CG2 :: 17.8200 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 9.9660 HA :: 5.3600 HB :: 1.8500 HG21 :: 1.2100 HG22 :: 1.2100 HG23 :: 1.2100 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 128.7500 Ave N Shift Values>> N :: 121.46(4.28) 1.H26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.25 C 0.21 Q 0.19 K 0.13 E 0.08 H 0.03 R 0.02 N 0.02 Y 0.01 W 0.01 C Shift Assignments>> C :: 176.3160 CA :: 54.3580 CB :: 34.6620 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.4950 HA :: 5.7850 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 126.2870 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.Y27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.46 L 0.27 R 0.11 C 0.06 F 0.03 D 0.03 Y 0.01 C Shift Assignments>> C :: 172.8220 CA :: 55.8700 CB :: 44.8010 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 10.0330 HA :: 6.2920 HB2 :: 3.2150 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 117.3000 Ave N Shift Values>> N :: 120.52(4.2) 1.V28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.61 C 0.35 I 0.02 C Shift Assignments>> C :: 176.4480 CA :: 62.9920 CB :: 35.2070 CG2 :: 20.9200 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.7600 HA :: 4.4040 HB :: 2.1610 HG21 :: 1.0400 HG22 :: 1.0400 HG23 :: 1.0400 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.5850 Ave N Shift Values>> N :: 121.14(4.54) 1.G29 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> G 0.77 L 0.13 C 0.03 R 0.02 F 0.01 C Shift Assignments>> C :: 172.3390 CA :: 45.0710 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.2550 HA2 :: 2.3700(S) HA3 :: 4.8750 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 118.0130 Ave N Shift Values>> N :: 109.67(3.87) 1.T30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.58 T 0.41 C Shift Assignments>> C :: 175.1260 CA :: 59.2570 CB :: 72.9670 CG2 :: 21.9500 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 9.2590 HA :: 5.3900 HB :: 4.0440 HG21 :: 1.0400 HG22 :: 1.0400 HG23 :: 1.0400 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 117.4660 Ave N Shift Values>> N :: 115.42(4.75) 1.L31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.3 D 0.24 R 0.13 K 0.12 F 0.05 C 0.04 Y 0.03 N 0.03 G 0.01 C Shift Assignments>> C :: 179.5800 CA :: 53.9150 CB :: 42.4270 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.7690 HA :: 4.8180 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 121.0370 Ave N Shift Values>> N :: 121.86(3.9) 1.E32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 E 0.32 I 0.19 K 0.03 M 0.01 Q 0.01 C Shift Assignments>> C :: 177.0880 CA :: 59.6960 CB :: 29.7420 CG :: 36.6900 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 9.3440 HA :: 3.9800 HB3 :: 2.1310 HG3 :: 2.3660 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.4310 Ave N Shift Values>> N :: 120.67(3.48) 1.N33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.55 C 0.16 Y 0.05 E 0.05 M 0.04 D 0.04 F 0.04 C Shift Assignments>> C :: 176.3070 CA :: 52.8550 CB :: 37.2410 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 7.8870 HA :: 4.5180 HB2 :: 3.2400 HB3 :: 2.8600 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 114.7880 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.62 L 0.19 R 0.07 C 0.04 F 0.02 D 0.01 Y 0.01 C Shift Assignments>> C :: 174.2920 CA :: 44.7090 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.2030 HA2 :: 4.3980 HA3 :: 3.6790 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.7170 Ave N Shift Values>> N :: 109.67(3.87) 1.D35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.28 L 0.17 F 0.15 N 0.13 Y 0.12 C 0.08 K 0.03 I 0.01 C Shift Assignments>> C :: 175.9540 CA :: 55.0750 CB :: 40.3810 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.1370 HA :: 4.4800 HB2 :: 2.8400 HB3 :: 2.5900 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 121.9570 Ave N Shift Values>> N :: 120.65(3.86) 1.K36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.48 C 0.44 R 0.02 V 0.02 Q 0.02 C Shift Assignments>> C :: 176.8200 CA :: 56.3460 CB :: 32.8940 CG :: 24.1700 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.6090 HA :: 4.6420 HB3 :: 1.7900 HG3 :: 1.1390 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 124.9700 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.F37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.19 D 0.18 L 0.18 Y 0.16 K 0.11 C 0.08 N 0.03 I 0.02 C Shift Assignments>> C :: 174.4580 CA :: 56.4160 CB :: 40.8270 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.4340 HA :: 5.1600 HB2 :: 2.7600 HB3 :: 3.3500 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 122.7980 Ave N Shift Values>> N :: 120.45(4.18) 1.D38 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> L 0.35 R 0.26 D 0.12 G 0.11 C 0.04 F 0.04 K 0.02 Y 0.02 C Shift Assignments>> C :: 174.6990 CA :: 54.3400 CB :: 43.6630 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 7.0750 HA :: 4.8600 HB2 :: 3.6400(S) HB3 :: 2.6400 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 117.4480 Ave N Shift Values>> N :: 120.65(3.86) 1.S39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.3760 CA :: 55.7690 CB :: 65.0840 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.6680 HA :: 4.9800 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 117.9940 Ave N Shift Values>> N :: 116.28(3.52) 1.S40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.92 T 0.07 HN Overlap>> 1.K58 1.K58 C Shift Assignments>> C :: 176.8310 CA :: 61.5740 CB :: 65.2000 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.7510 HA :: 4.1100 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 125.6060 Ave N Shift Values>> N :: 116.28(3.52) 1.R41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.65 R 0.26 K 0.06 L 0.01 C Shift Assignments>> C :: 179.8740 CA :: 59.0580 CB :: 28.4710 CG :: 28.4700 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.3860 HA :: 3.6490 HB2 :: 1.0500 HG3 :: 1.5200 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 123.9640 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.D42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.23 Y 0.21 D 0.18 L 0.13 C 0.11 N 0.06 I 0.03 K 0.02 C Shift Assignments>> C :: 177.3420 CA :: 56.3900 CB :: 40.0950 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 7.6260 HA :: 4.3000 HB2 :: 2.6100 HB3 :: 2.8400 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 119.6110 Ave N Shift Values>> N :: 120.65(3.86) 1.R43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 R 0.24 K 0.18 G 0.08 C Shift Assignments>> C :: 177.4500 CA :: 57.7090 CB :: 31.7570 CG :: 29.2190 CD :: 43.4700 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 6.8810 HA :: 4.3900 HB3 :: 2.1300 HG3 :: 1.7900 HD3 :: 3.3300 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 115.9800 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.G44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 L 0.07 C 0.03 C Shift Assignments>> C :: 173.9030 CA :: 45.9090 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.7270 HA2 :: 4.3200 HA3 :: 3.8600 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.7730 Ave N Shift Values>> N :: 109.67(3.87) 1.S45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 55.3840 CB :: 64.7000 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.4570 HA :: 5.0700 HB3 :: 3.8100 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 112.9640 Ave N Shift Values>> N :: 116.28(3.52) 1.P46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.38 V 0.34 C 0.16 W 0.04 I 0.02 R 0.01 C Shift Assignments>> C :: 174.5290 CA :: 62.7820 CB :: 31.6390 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 3.9320 HB2 :: 1.4950 HB3 :: 0.9700 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.F47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.23 L 0.19 F 0.16 Y 0.12 D 0.12 C 0.07 R 0.05 I 0.01 N 0.01 HN Overlap>> 1.A9 1.A9 C Shift Assignments>> C :: 173.2250 CA :: 56.9220 CB :: 41.5930 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.4930 HA :: 4.8690 HB2 :: 3.7200 HB3 :: 3.4200 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 123.0040 Ave N Shift Values>> N :: 120.45(4.18) 1.Q48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.25 C 0.18 K 0.14 H 0.12 R 0.12 W 0.06 Q 0.03 E 0.03 C Shift Assignments>> C :: 173.7980 CA :: 53.3590 CB :: 32.4160 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 7.3330 HA :: 5.6940 HB3 :: 1.6900 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 124.9000 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.C49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.15 H 0.15 M 0.14 C 0.12 W 0.11 K 0.09 E 0.09 Q 0.09 C Shift Assignments>> C :: 172.1070 CA :: 55.2510 CB :: 31.1760 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.0590 HA :: 4.7300 HB2 :: 3.0200 HB3 :: 2.7200 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 113.6270 Ave N Shift Values>> N :: 120.17(4.64) 1.T50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.89 C 0.1 C Shift Assignments>> C :: 173.6870 CA :: 62.5430 CB :: 68.4670 CG2 :: 21.9700 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.3630 HA :: 4.8130 HB :: 3.7800 HG21 :: 1.1100 HG22 :: 1.1100 HG23 :: 1.1100 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 117.5960 Ave N Shift Values>> N :: 115.42(4.75) 1.I51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.24 R 0.19 K 0.19 D 0.1 F 0.1 Y 0.07 C 0.05 C Shift Assignments>> C :: 174.2320 CA :: 56.4960 CB :: 42.5000 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 9.1430 HA :: 4.5800 HB :: 1.7300 HG13 :: 0.8800 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 129.2630 Ave N Shift Values>> N :: 121.46(4.28) 1.G52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.06 C 0.03 C Shift Assignments>> C :: 173.7670 CA :: 46.0830 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.8160 HA2 :: 3.6500 HA3 :: 4.0800 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 113.2550 Ave N Shift Values>> N :: 109.67(3.87) 1.V53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.72 V 0.26 C Shift Assignments>> C :: 176.4130 CA :: 59.7750 CB :: 32.6660 CG1 :: 18.9400 CG2 :: 20.6200 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.2300 HA :: 4.7590 HB :: 2.6360 HG11 :: 0.6800 HG12 :: 0.6800 HG13 :: 0.6800 HG21 :: 0.8100 HG22 :: 0.8100 HG23 :: 0.8100 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 109.8830 Ave N Shift Values>> N :: 121.14(4.54) 1.G54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.06 C 0.03 C Shift Assignments>> C :: 175.4920 CA :: 46.1710 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.2850 HA2 :: 4.1800 HA3 :: 4.0370 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 114.5670 Ave N Shift Values>> N :: 109.67(3.87) 1.Q55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.27 Q 0.22 E 0.22 K 0.16 M 0.09 I 0.01 C Shift Assignments>> C :: 175.6880 CA :: 57.3970 CB :: 29.9730 CG :: 34.8000 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 9.2230 HA :: 4.2900 HB2 :: 2.2700 HB3 :: 1.9910 HG3 :: 2.4300 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 120.2090 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.V56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.85 V 0.07 A 0.05 C Shift Assignments>> C :: 174.9480 CA :: 57.8950 CB :: 36.1180 CG1 :: 23.0600 CG2 :: 19.6800 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 6.9690 HA :: 4.8310 HB :: 1.8400 HG11 :: 0.8900 HG12 :: 0.8900 HG13 :: 0.8900 HG21 :: 0.8900 HG22 :: 0.8900 HG23 :: 0.8900 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 106.9610 Ave N Shift Values>> N :: 121.14(4.54) 1.I57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.74 C 0.24 C Shift Assignments>> C :: 177.0280 CA :: 62.0140 CB :: 38.6080 CG2 :: 18.1300 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.1250 HA :: 4.0100 HB :: 2.2960 HG21 :: 0.3600 HG22 :: 0.3600 HG23 :: 0.3600 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 108.0990 Ave N Shift Values>> N :: 121.46(4.28) 1.K58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 K 0.32 V 0.07 R 0.02 Q 0.01 I 0.01 HN Overlap>> 1.S40 1.S40 C Shift Assignments>> C :: 179.0420 CA :: 60.1720 CB :: 33.3360 CG :: 24.7700 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.8240 HA :: 4.1120 HB2 :: 1.6500 HB3 :: 1.3600 HG2 :: 1.4100 HG3 :: 1.1400 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 125.6650 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.58 P 0.15 C 0.1 A 0.08 L 0.03 N 0.02 C Shift Assignments>> C :: 175.8320 CA :: 47.9040 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.5210 HA2 :: 4.2600 HA3 :: 3.9930 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 102.1260 Ave N Shift Values>> N :: 109.67(3.87) 1.W60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.42 P 0.23 C 0.17 W 0.05 R 0.04 Q 0.01 E 0.01 K 0.01 H 0.01 C Shift Assignments>> C :: 177.4040 CA :: 61.7030 CB :: 27.3460 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 7.7170 HA :: 4.2500 HB2 :: 3.1900 HB3 :: 2.8800 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 118.3280 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.D61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.3 Y 0.29 C 0.14 I 0.12 L 0.05 D 0.04 K 0.01 C Shift Assignments>> C :: 177.8120 CA :: 58.5700 CB :: 40.0590 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 7.6780 HA :: 4.6300 HB3 :: 2.7800 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 121.7970 Ave N Shift Values>> N :: 120.65(3.86) 1.E62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.41 C 0.36 M 0.1 K 0.04 Q 0.04 I 0.02 C Shift Assignments>> C :: 177.2050 CA :: 56.7180 CB :: 30.4260 CG :: 36.4600 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.2360 HA :: 4.4300 HB2 :: 2.2700 HB3 :: 1.8730 HG3 :: 2.3220 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 112.1310 Ave N Shift Values>> N :: 120.67(3.48) 1.G63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.06 C 0.03 C Shift Assignments>> C :: 174.9210 CA :: 46.2780 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.5990 HA2 :: 3.6800 HA3 :: 3.9300 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.1980 Ave N Shift Values>> N :: 109.67(3.87) 1.V64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.51 P 0.21 C 0.13 I 0.12 C Shift Assignments>> C :: 176.2040 CA :: 66.3110 CB :: 30.6020 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 9.0010 HA :: 3.3700 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.8990 Ave N Shift Values>> N :: 121.14(4.54) 1.T65 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 :: 174.2340 CA :: 62.9160 CB :: 68.4550 CG2 :: 21.6400 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 6.7430 HA :: 4.0600 HB :: 4.4920 HG21 :: 1.1900 HG22 :: 1.1900 HG23 :: 1.1900 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 102.5500 Ave N Shift Values>> N :: 115.42(4.75) 1.Q66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.29 K 0.23 C 0.23 E 0.16 M 0.04 R 0.01 C Shift Assignments>> C :: 174.9670 CA :: 55.6370 CB :: 29.2680 CG :: 34.5800 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 7.2010 HA :: 4.4100 HB2 :: 2.4500 HB3 :: 2.0700 HG2 :: 2.3800 HG3 :: 2.2300 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 116.8650 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.33 R 0.2 G 0.19 D 0.14 C 0.04 F 0.02 K 0.01 Y 0.01 N 0.01 C Shift Assignments>> C :: 173.5030 CA :: 52.9690 CB :: 43.6600 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 7.5860 HA :: 4.9500 HB3 :: 1.8900 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 122.0890 Ave N Shift Values>> N :: 121.86(3.9) 1.S68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.98 C Shift Assignments>> C :: 176.4360 CA :: 54.8300 CB :: 65.6460 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.5060 HA :: 4.9460 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 109.6580 Ave N Shift Values>> N :: 116.28(3.52) 1.V69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.89 C 0.1 C Shift Assignments>> C :: 176.6840 CA :: 67.6240 CB :: 30.9030 CG1 :: 23.5800 CG2 :: 21.2100 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.4820 HA :: 3.0350 HB :: 2.1400 HG11 :: 0.9900 HG12 :: 0.9900 HG13 :: 0.9900 HG21 :: 0.9100 HG22 :: 0.9100 HG23 :: 0.9100 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 119.3470 Ave N Shift Values>> N :: 121.14(4.54) 1.G70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.51 L 0.23 R 0.12 C 0.04 F 0.03 D 0.02 Y 0.01 C Shift Assignments>> C :: 174.1600 CA :: 44.5020 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.8010 HA2 :: 4.4100 HA3 :: 3.8000 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 117.0190 Ave N Shift Values>> N :: 109.67(3.87) 1.E71 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.41 E 0.32 M 0.2 Q 0.03 C Shift Assignments>> C :: 174.9280 CA :: 57.7900 CB :: 31.8150 CG :: 36.0800 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.6860 HA :: 3.7800 HB3 :: 2.1400 HG2 :: 2.9900(S) HG3 :: 2.1100 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 123.8460 Ave N Shift Values>> N :: 120.67(3.48) 1.K72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.23 M 0.23 E 0.14 Q 0.12 K 0.1 N 0.05 Y 0.02 H 0.01 R 0.01 F 0.01 C Shift Assignments>> C :: 175.6660 CA :: 54.3390 CB :: 35.2330 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.0840 HA :: 5.6700 HB2 :: 1.7700 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 122.0910 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.49 C 0.18 K 0.12 P 0.12 A 0.03 R 0.01 C Shift Assignments>> C :: 174.3450 CA :: 51.1310 CB :: 24.3690 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.1430 HA :: 4.9080 HB1 :: 1.2610 HB2 :: 1.2610 HB3 :: 1.2610 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 127.0550 Ave N Shift Values>> N :: 123.23(3.54) 1.R74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.29 Q 0.26 C 0.22 R 0.13 M 0.07 C Shift Assignments>> C :: 174.7640 CA :: 54.5060 CB :: 32.8370 CG :: 28.5000 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 9.4670 HA :: 5.4980 HB3 :: 1.7700 HG2 :: 1.4500 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 120.0760 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.L75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.33 D 0.21 R 0.2 G 0.06 K 0.05 C 0.04 F 0.03 N 0.02 Y 0.02 C Shift Assignments>> C :: 175.8680 CA :: 53.0270 CB :: 43.0740 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 9.5250 HA :: 5.0190 HB3 :: 1.7800 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 124.0490 Ave N Shift Values>> N :: 121.86(3.9) 1.I76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.7 C 0.28 C Shift Assignments>> C :: 176.9690 CA :: 61.5140 CB :: 38.1000 CG2 :: 17.7200 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 9.1860 HA :: 4.8930 HB :: 1.9000 HG21 :: 0.7800 HG22 :: 0.7800 HG23 :: 0.7800 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 126.8620 Ave N Shift Values>> N :: 121.46(4.28) 1.C77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.14 Q 0.14 E 0.14 W 0.13 R 0.13 C 0.11 K 0.11 M 0.05 I 0.01 C Shift Assignments>> C :: 174.5850 CA :: 56.6460 CB :: 29.7550 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.5400 HA :: 5.3310 HB2 :: 3.3500 HB3 :: 2.7400 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 126.0500 Ave N Shift Values>> N :: 120.17(4.64) 1.T78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 177.2740 CA :: 62.7220 CB :: 70.1290 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.6590 HA :: 4.6400 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 114.5980 Ave N Shift Values>> N :: 115.42(4.75) 1.H79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.24 W 0.17 I 0.11 E 0.09 V 0.09 R 0.07 H 0.06 Q 0.04 K 0.04 P 0.02 M 0.01 C Shift Assignments>> C :: 178.6750 CA :: 60.6550 CB :: 30.1000 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.8480 HA :: 4.4570 HB3 :: 2.9500 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 118.7130 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.D80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.21 Y 0.2 F 0.17 C 0.15 D 0.12 L 0.05 I 0.02 E 0.02 M 0.01 C Shift Assignments>> C :: 176.3350 CA :: 55.4940 CB :: 38.6210 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.5950 HA :: 4.3920 HB3 :: 2.4080 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 120.7810 Ave N Shift Values>> N :: 120.65(3.86) 1.Y81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.27 C 0.21 F 0.2 I 0.1 E 0.1 N 0.02 M 0.02 D 0.02 L 0.01 C Shift Assignments>> C :: 174.0330 CA :: 57.6310 CB :: 37.9400 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.2620 HA :: 4.4700 HB3 :: 2.9600 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 121.6270 Ave N Shift Values>> N :: 120.52(4.2) 1.A82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.84 M 0.13 C 0.01 C Shift Assignments>> C :: 175.9270 CA :: 52.5520 CB :: 18.8610 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.9000 HA :: 4.3120 HB1 :: 1.4300 HB2 :: 1.4300 HB3 :: 1.4300 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.5110 Ave N Shift Values>> N :: 123.23(3.54) 1.Y83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.26 C 0.24 Y 0.21 F 0.14 E 0.09 M 0.01 C Shift Assignments>> C :: 176.6230 CA :: 59.8560 CB :: 37.4800 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 9.2710 HA :: 4.3840 HB2 :: 3.4000 HB3 :: 2.7400 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 121.7480 Ave N Shift Values>> N :: 120.52(4.2) 1.G84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.86 C 0.06 L 0.04 C Shift Assignments>> C :: 176.0100 CA :: 47.0820 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.9680 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.7840 Ave N Shift Values>> N :: 109.67(3.87) 1.E85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.38 E 0.36 I 0.15 K 0.05 M 0.01 Q 0.01 C Shift Assignments>> C :: 176.8530 CA :: 58.8440 CB :: 29.5890 CG :: 36.7000 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> HA :: 3.7780 HB3 :: 2.0600 HG3 :: 2.1890 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) 1.R86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.43 C 0.41 K 0.1 G 0.04 C Shift Assignments>> C :: 179.1510 CA :: 57.8870 CB :: 30.9370 CG :: 27.4200 CD :: 43.1100 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.4610 HA :: 4.1910 HB3 :: 2.0300 HG3 :: 1.6900 HD3 :: 3.3100 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 116.8930 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.G87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.58 L 0.21 R 0.09 C 0.04 F 0.02 D 0.02 Y 0.01 C Shift Assignments>> C :: 171.6520 CA :: 44.6250 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.4350 HA2 :: 3.7700 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 104.1910 Ave N Shift Values>> N :: 109.67(3.87) 1.Y88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.25 L 0.19 F 0.16 Y 0.13 K 0.07 N 0.07 C 0.07 I 0.01 C Shift Assignments>> C :: 173.3300 CA :: 55.5440 CB :: 40.7000 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.8100 HA :: 4.8200 HB3 :: 2.5600 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 123.1050 Ave N Shift Values>> N :: 120.52(4.2) 1.P89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.45 P 0.41 C 0.09 I 0.01 C Shift Assignments>> C :: 176.3250 CA :: 65.0300 CB :: 31.8090 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.1400 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.G90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.85 L 0.08 C 0.02 C Shift Assignments>> C :: 174.0800 CA :: 45.4520 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.6530 HA2 :: 3.6700 HA3 :: 4.2800 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 113.0970 Ave N Shift Values>> N :: 109.67(3.87) 1.L91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.57 C 0.3 L 0.1 C Shift Assignments>> C :: 174.8920 CA :: 56.6110 CB :: 47.8300 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.1380 HA :: 4.7500 HB3 :: 1.4400 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 119.6590 Ave N Shift Values>> N :: 121.86(3.9) 1.I92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.24 N 0.18 F 0.16 Y 0.15 L 0.12 C 0.1 I 0.01 C Shift Assignments>> C :: 174.6500 CA :: 55.1660 CB :: 39.7130 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.4390 HA :: 4.6300 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 118.0550 Ave N Shift Values>> N :: 121.46(4.28) 1.P93 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.P94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.5 P 0.33 C 0.13 C Shift Assignments>> C :: 175.7780 CA :: 64.0330 CB :: 32.9610 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 3.7050 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.K95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.92 L 0.04 K 0.02 C Shift Assignments>> C :: 174.3500 CA :: 57.9380 CB :: 29.4000 CG :: 26.2800 CD :: 26.3600 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.8700 HA :: 2.8420 HB3 :: 1.6100 HG3 :: 1.0300 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 115.6840 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.82 L 0.08 C 0.05 M 0.03 C Shift Assignments>> C :: 177.2090 CA :: 52.8990 CB :: 20.7460 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.5480 HA :: 4.4100 HB1 :: 1.2800 HB2 :: 1.2800 HB3 :: 1.2800 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.9400 Ave N Shift Values>> N :: 123.23(3.54) 1.T97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.9 C 0.09 C Shift Assignments>> C :: 174.0650 CA :: 62.2560 CB :: 69.5860 CG2 :: 21.9100 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.4280 HA :: 4.8800 HB :: 4.0000 HG21 :: 0.9900 HG22 :: 0.9900 HG23 :: 0.9900 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 120.6940 Ave N Shift Values>> N :: 115.42(4.75) 1.L98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.83 L 0.11 C 0.02 D 0.01 C Shift Assignments>> C :: 174.4710 CA :: 53.1820 CB :: 45.6020 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.9570 HA :: 4.8930 HB3 :: 1.7600 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 125.1900 Ave N Shift Values>> N :: 121.86(3.9) 1.N99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.35 N 0.34 L 0.13 C 0.06 F 0.04 Y 0.03 K 0.01 C Shift Assignments>> C :: 174.9420 CA :: 51.7470 CB :: 40.6000 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.7080 HA :: 5.4700 HB2 :: 3.0000 HB3 :: 2.5500 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 120.2150 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.F100 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.24 K 0.21 D 0.14 R 0.13 F 0.1 Y 0.07 C 0.05 N 0.01 C Shift Assignments>> C :: 174.8670 CA :: 56.0420 CB :: 42.2000 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 9.4000 HA :: 5.7600 HB2 :: 2.9100 HB3 :: 3.1500 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 119.5610 Ave N Shift Values>> N :: 120.45(4.18) 1.E101 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.42 C 0.41 M 0.08 I 0.03 K 0.02 Q 0.01 C Shift Assignments>> C :: 177.0900 CA :: 56.3220 CB :: 30.4000 CG :: 37.0900 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 9.3740 HA :: 4.9600 HB3 :: 2.1400 HG2 :: 2.1750 HG3 :: 1.9400 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 127.2660 Ave N Shift Values>> N :: 120.67(3.48) 1.V102 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.78 V 0.2 A 0.01 HN Overlap>> 1.N15 1.N15 C Shift Assignments>> C :: 174.0840 CA :: 59.0500 CB :: 35.3210 CG1 :: 21.7300 CG2 :: 19.0400 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 9.7360 HA :: 5.7600 HB :: 1.8690 HG11 :: 0.5900 HG12 :: 0.5900 HG13 :: 0.5900 HG21 :: 0.5600 HG22 :: 0.5600 HG23 :: 0.5600 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 123.4280 Ave N Shift Values>> N :: 121.14(4.54) 1.E103 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.27 Q 0.22 C 0.2 K 0.14 H 0.04 R 0.04 W 0.02 N 0.01 C Shift Assignments>> C :: 175.4670 CA :: 53.8720 CB :: 34.0770 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.5400 HA :: 5.4370 HB3 :: 1.9600 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.4930 Ave N Shift Values>> N :: 120.67(3.48) 1.L104 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.28 L 0.22 K 0.13 F 0.11 Y 0.08 N 0.07 C 0.05 R 0.01 C Shift Assignments>> C :: 174.5850 CA :: 54.8960 CB :: 41.2000 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.4270 HA :: 4.5100 HB2 :: 2.2200 HB3 :: 0.9900 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 128.4660 Ave N Shift Values>> N :: 121.86(3.9) 1.I105 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.81 C 0.18 C Shift Assignments>> C :: 176.1180 CA :: 63.1660 CB :: 39.0830 CG2 :: 16.5800 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.7590 HA :: 4.0140 HB :: 1.4600 HG21 :: 0.9000 HG22 :: 0.9000 HG23 :: 0.9000 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 130.0360 Ave N Shift Values>> N :: 121.46(4.28) 1.K106 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.74 K 0.13 L 0.06 I 0.04 E 0.01 C Shift Assignments>> C :: 173.2720 CA :: 56.0990 CB :: 37.0750 CG :: 24.4200 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.5900 HA :: 4.4500 HB3 :: 1.6800 HG3 :: 1.3600 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 115.2980 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.I107 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.63 C 0.36 C Shift Assignments>> C :: 174.3370 CA :: 61.0160 CB :: 39.7120 CG1 :: 28.1000 CG2 :: 18.1500 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.5970 HA :: 4.4240 HB :: 1.4900 HG12 :: 1.5100 HG13 :: 0.6100 HG21 :: 0.8970 HG22 :: 0.8970 HG23 :: 0.8970 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 124.5910 Ave N Shift Values>> N :: 121.46(4.28) 1.N108 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.24 F 0.23 C 0.14 D 0.13 N 0.1 L 0.07 I 0.04 E 0.01 C Shift Assignments>> C :: 179.0400 CA :: 56.2600 CB :: 39.1500 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 9.4610 HA :: 4.0500 HB3 :: 2.8800 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 128.0790 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 2.FK51 Overall Status: Residue type FK5 not supported. ########################################################################### Overall Results: #Consistent: 105 #Clerical: 0 #Suspicious: 3 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 107 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 108 #Suspicious: 0 C Shift Results: #Consistent: 353 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 435 #Duplicate: 0 #Unknown: 0 #Suspicious: 3 #Anomalous: 0 N Shift Results: #Consistent: 100 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.G29 HA2 = 2.3700(S), Expected = 3.97, Std = 0.3700, ChiSquare = 1.5300e-05 1.D38 HB2 = 3.6400(S), Expected = 2.72, Std = 0.2600, ChiSquare = 4.0247e-04 1.E71 HG2 = 2.9900(S), Expected = 2.27, Std = 0.2100, ChiSquare = 6.0677e-04