Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> H 0.35 W 0.35 C 0.28 C Shift Assignments>> C :: 175.2566 CA :: 56.5347 CB :: 30.1000 CD2 :: 119.8620 CE1 :: 137.1764 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>> HA :: 4.5960 HB2 :: 3.1080 HB3 :: 3.1770 HD2 :: 7.1885 HE1 :: 8.2922 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) 1.M4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.43 C 0.33 Q 0.18 K 0.02 E 0.01 C Shift Assignments>> C :: 176.2397 CA :: 55.9042 CB :: 32.9316 CG :: 31.8750 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>> H :: 8.3047 HA :: 4.3530 HB2 :: 1.9650 HG2 :: 2.4900 HG3 :: 2.4400 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) N Shift Assignments>> N :: 121.5950 Ave N Shift Values>> N :: 120.09(3.57) 1.K5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.42 C 0.37 R 0.18 C Shift Assignments>> C :: 176.7985 CA :: 56.5111 CB :: 32.9464 CG :: 24.7590 CD :: 28.5010 CE :: 42.2290 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 :: 8.3645 HA :: 4.2370 HB2 :: 1.7650 HG2 :: 1.4010 HD2 :: 1.7100 HD3 :: 1.6750 HE2 :: 2.9600 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 :: 123.0106 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.45 C 0.42 R 0.06 Q 0.03 V 0.01 C Shift Assignments>> C :: 177.0763 CA :: 57.2375 CB :: 32.7867 CG :: 24.7840 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 :: 8.3524 HA :: 4.1960 HB2 :: 1.7700 HG2 :: 1.4180 HG3 :: 1.3500 HD2 :: 1.6670 HE2 :: 2.9500 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 :: 123.2688 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.I7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.68 C 0.31 C Shift Assignments>> C :: 176.7273 CA :: 61.5384 CB :: 38.1712 CG1 :: 27.7090 CG2 :: 18.1780 CD1 :: 13.2570 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 :: 8.2116 HA :: 4.0800 HB :: 1.8650 HG12 :: 1.5000 HG13 :: 1.2400 HG21 :: 0.8490 HG22 :: 0.8490 HG23 :: 0.8490 HD11 :: 0.8490 HD12 :: 0.8490 HD13 :: 0.8490 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 :: 122.2514 Ave N Shift Values>> N :: 121.46(4.28) 1.E8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.4 C 0.37 I 0.07 K 0.05 M 0.05 Q 0.03 C Shift Assignments>> C :: 178.0701 CA :: 57.9658 CB :: 29.9981 CG :: 36.5290 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 :: 8.4891 HA :: 4.1950 HB2 :: 2.0150 HG2 :: 2.2780 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 :: 125.1970 Ave N Shift Values>> N :: 120.67(3.48) 1.K9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 K 0.42 R 0.06 V 0.02 Q 0.01 C Shift Assignments>> C :: 177.9372 CA :: 58.1450 CB :: 32.1914 CG :: 24.6930 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 :: 8.4250 HA :: 4.1270 HB2 :: 1.8580 HG2 :: 1.4770 HD2 :: 1.6660 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 :: 121.5477 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.47 C 0.35 K 0.12 G 0.02 C Shift Assignments>> C :: 179.1700 CA :: 57.7822 CB :: 42.7595 CG :: 26.9050 CD1 :: 23.8980 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 :: 8.2351 HA :: 4.2980 HB2 :: 1.8240 HB3 :: 1.7300 HG :: 1.7330 HD11 :: 0.8800 HD12 :: 0.8800 HD13 :: 0.8800 HD21 :: 0.9500 HD22 :: 0.9500 HD23 :: 0.9500 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 :: 118.5855 Ave N Shift Values>> N :: 121.86(3.9) 1.E11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 E 0.28 I 0.15 K 0.1 Q 0.07 M 0.01 C Shift Assignments>> C :: 178.7038 CA :: 59.8520 CB :: 29.2474 CG :: 35.6600 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 :: 8.1003 HA :: 4.1060 HB2 :: 2.1350 HB3 :: 2.0330 HG2 :: 2.3420 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 :: 119.0193 Ave N Shift Values>> N :: 120.67(3.48) 1.E12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 E 0.31 I 0.18 K 0.08 Q 0.04 M 0.01 C Shift Assignments>> C :: 179.4895 CA :: 59.6775 CB :: 29.2202 CG :: 36.0460 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 :: 7.9927 HA :: 3.9110 HB2 :: 1.8460 HB3 :: 1.6600 HG2 :: 2.0000 HG3 :: 1.8800 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 :: 118.0184 Ave N Shift Values>> N :: 120.67(3.48) 1.Y13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.63 C 0.36 HN Overlap>> 1.L37 1.L37 C Shift Assignments>> C :: 178.2356 CA :: 62.1462 CB :: 38.1334 CD1 :: 132.6128 CE1 :: 118.2587 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 :: 7.5086 HA :: 4.2650 HB2 :: 2.9020 HB3 :: 2.5720 HD1 :: 6.6500 HE1 :: 6.5300 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 :: 118.9442 Ave N Shift Values>> N :: 120.52(4.2) 1.R14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.6 K 0.18 R 0.11 P 0.05 M 0.03 C Shift Assignments>> C :: 178.3881 CA :: 60.7118 CB :: 30.6883 CG :: 29.1680 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 :: 8.6835 HA :: 4.2160 HB2 :: 2.2030 HB3 :: 1.9860 HG2 :: 1.9100 HD2 :: 3.2300 HD3 :: 3.4200 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 :: 121.3366 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.L15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.63 C 0.35 C Shift Assignments>> C :: 179.9421 CA :: 58.1808 CB :: 41.7325 CD1 :: 24.8130 CD2 :: 23.2440 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 :: 8.0833 HA :: 4.0040 HB2 :: 1.8350 HB3 :: 1.5110 HG :: 1.5190 HD11 :: 0.8880 HD12 :: 0.8880 HD13 :: 0.8880 HD21 :: 0.8880 HD22 :: 0.8880 HD23 :: 0.8880 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 :: 118.3356 Ave N Shift Values>> N :: 121.86(3.9) 1.L16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.57 C 0.4 G 0.01 C Shift Assignments>> C :: 178.1271 CA :: 58.1855 CB :: 42.1577 CD1 :: 25.3810 CD2 :: 22.8050 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 :: 7.9114 HA :: 4.2030 HB2 :: 2.0970 HB3 :: 1.5600 HG :: 1.6160 HD11 :: 0.5220 HD12 :: 0.5220 HD13 :: 0.5220 HD21 :: 0.9440 HD22 :: 0.9440 HD23 :: 0.9440 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 :: 121.5184 Ave N Shift Values>> N :: 121.86(3.9) 1.L17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.7 L 0.23 R 0.05 C Shift Assignments>> C :: 178.0314 CA :: 58.3318 CB :: 40.9651 CG :: 27.7490 CD1 :: 27.3150 CD2 :: 22.2580 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 :: 8.7997 HA :: 4.3080 HB2 :: 2.1100 HB3 :: 2.1800 HG :: 1.3020 HD11 :: 0.4520 HD12 :: 0.4520 HD13 :: 0.4520 HD21 :: 0.2830 HD22 :: 0.2830 HD23 :: 0.2830 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 :: 119.0469 Ave N Shift Values>> N :: 121.86(3.9) 1.K18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 K 0.32 R 0.16 G 0.01 C Shift Assignments>> C :: 180.3164 CA :: 59.9848 CB :: 32.2607 CG :: 25.8540 CE :: 42.2620 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 :: 8.1992 HA :: 3.9050 HB2 :: 1.9310 HG2 :: 1.4110 HG3 :: 1.6300 HD2 :: 1.6220 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 :: 115.8733 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.R19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.47 R 0.29 G 0.22 C Shift Assignments>> C :: 178.3683 CA :: 59.4429 CB :: 30.2467 CG :: 27.5360 CD :: 44.2600 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 :: 8.1384 HA :: 4.1710 HB2 :: 2.1400 HB3 :: 2.3150 HG2 :: 1.8500 HG3 :: 1.9900 HD2 :: 3.2440 HD3 :: 3.4120 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 :: 119.8150 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.L20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.42 C 0.21 R 0.18 A 0.09 G 0.08 C Shift Assignments>> C :: 177.0376 CA :: 54.1601 CB :: 43.2354 CG :: 27.0600 CD1 :: 27.0600 CD2 :: 22.5800 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 :: 8.1633 HA :: 4.8180 HB2 :: 2.2070 HB3 :: 2.2300 HG :: 2.0900 HD11 :: 1.0850 HD12 :: 1.0850 HD13 :: 1.0850 HD21 :: 1.0160 HD22 :: 1.0160 HD23 :: 1.0160 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 :: 117.3939 Ave N Shift Values>> N :: 121.86(3.9) 1.Q21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.4 P 0.36 C 0.15 W 0.02 R 0.02 C Shift Assignments>> CA :: 62.2923 CB :: 26.8399 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 :: 7.6561 HB2 :: 2.2960 HB3 :: 2.3600 HG2 :: 2.4000 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 :: 123.3497 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.P22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.69 C 0.3 C Shift Assignments>> C :: 179.4837 CA :: 66.7739 CB :: 31.1138 CD :: 50.4360 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 :: 4.1970 HB2 :: 2.3700 HB3 :: 1.8930 HG2 :: 2.2170 HG3 :: 2.0070 HD2 :: 3.8020 HD3 :: 3.8600 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.E23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 E 0.35 I 0.12 K 0.08 Q 0.05 M 0.02 C Shift Assignments>> C :: 178.0512 CA :: 59.1705 CB :: 29.5423 CG :: 36.0670 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 :: 7.9262 HA :: 4.1640 HB2 :: 2.4300 HB3 :: 2.0200 HG2 :: 2.4230 HG3 :: 2.3630 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 :: 117.3386 Ave N Shift Values>> N :: 120.67(3.48) 1.F24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.49 C 0.28 Y 0.22 C Shift Assignments>> C :: 177.1411 CA :: 60.9253 CB :: 39.6939 CD1 :: 132.5508 CE1 :: 129.8946 CZ :: 127.6898 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 :: 8.8859 HA :: 3.0810 HB2 :: 2.9840 HB3 :: 2.4180 HD1 :: 6.2000 HE1 :: 6.7000 HZ :: 6.5580 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 :: 122.3619 Ave N Shift Values>> N :: 120.45(4.18) 1.K25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.71 K 0.28 C Shift Assignments>> C :: 176.0810 CA :: 59.0664 CB :: 32.4486 CG :: 24.9670 CD :: 30.8680 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 :: 8.4484 HA :: 3.8690 HB2 :: 1.9530 HB3 :: 1.7500 HG2 :: 1.5710 HD2 :: 1.7190 HE2 :: 2.8900 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 :: 113.4833 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.T26 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 :: 176.0350 CA :: 62.8735 CB :: 69.7756 CG2 :: 22.3260 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 :: 7.1558 HA :: 4.2470 HB :: 4.2470 HG21 :: 1.2470 HG22 :: 1.2470 HG23 :: 1.2470 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 :: 106.5949 Ave N Shift Values>> N :: 115.42(4.75) 1.R27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 R 0.39 G 0.13 K 0.04 C Shift Assignments>> C :: 176.0001 CA :: 56.6215 CB :: 32.4559 CG :: 27.4310 CD :: 43.8700 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 :: 7.4989 HA :: 4.3770 HB2 :: 2.0470 HB3 :: 1.5410 HG2 :: 1.7490 HG3 :: 1.5490 HD2 :: 3.0800 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 :: 118.3301 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.I28 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> I 0.5 C 0.48 HN Overlap>> 1.D32 1.D32 C Shift Assignments>> C :: 174.0044 CA :: 59.3236 CB :: 36.7286 CG1 :: 26.9890 CG2 :: 17.3380 CD1 :: 12.0600 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 :: 7.4868 HA :: 3.8300 HB :: 1.1120 HG12 :: 0.2000 HG13 :: -0.3200(S) HG21 :: 0.0800 HG22 :: 0.0800 HG23 :: 0.0800 HD11 :: -0.2550 HD12 :: -0.2550 HD13 :: -0.2550 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 :: 120.4282 Ave N Shift Values>> N :: 121.46(4.28) 1.I29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.64 I 0.22 A 0.12 C Shift Assignments>> CA :: 56.8148 CB :: 36.3921 CG1 :: 26.6000 CG2 :: 17.7000 CD1 :: 11.3000 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 :: 8.5290 HA :: 4.4300 HB :: 2.1010 HG12 :: 1.4400 HG13 :: 1.2000 HG21 :: 0.8520 HG22 :: 0.8520 HG23 :: 0.8520 HD11 :: 0.7600 HD12 :: 0.7600 HD13 :: 0.7600 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 :: 128.8932 Ave N Shift Values>> N :: 121.46(4.28) 1.P30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.73 C 0.25 C Shift Assignments>> C :: 176.6338 CA :: 65.6877 CB :: 32.5399 CG :: 27.5880 CD :: 51.5200 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 :: 3.6860 HB2 :: 1.7720 HB3 :: 2.0300 HG2 :: 1.7840 HG3 :: 1.5400 HD2 :: 4.0480 HD3 :: 4.2300 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.T31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.71 C 0.27 S 0.01 C Shift Assignments>> C :: 175.8754 CA :: 64.2052 CB :: 67.0474 CG2 :: 23.0770 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 :: 6.7522 HA :: 3.6860 HB :: 4.1740 HG21 :: 1.1660 HG22 :: 1.1660 HG23 :: 1.1660 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 :: 128.2915 Ave N Shift Values>> N :: 115.42(4.75) 1.D32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.2 L 0.19 F 0.17 Y 0.14 K 0.13 C 0.07 N 0.03 I 0.01 R 0.01 HN Overlap>> 1.I28 1.I28 C Shift Assignments>> C :: 176.9627 CA :: 56.1276 CB :: 41.0031 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 :: 7.4512 HA :: 4.5710 HB2 :: 2.6630 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 :: 120.4355 Ave N Shift Values>> N :: 120.65(3.86) 1.I33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.66 C 0.33 C Shift Assignments>> C :: 177.1889 CA :: 61.2388 CB :: 40.6858 CG1 :: 27.3360 CG2 :: 17.0600 CD1 :: 14.0580 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 :: 6.8873 HA :: 4.7670 HB :: 1.7610 HG12 :: 1.3200 HG13 :: 1.3900 HG21 :: 0.6700 HG22 :: 0.6700 HG23 :: 0.6700 HD11 :: 0.5400 HD12 :: 0.5400 HD13 :: 0.5400 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 :: 111.1755 Ave N Shift Values>> N :: 121.46(4.28) 1.I34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.82 C 0.17 C Shift Assignments>> C :: 177.4228 CA :: 64.2640 CB :: 37.6979 CD1 :: 14.6400 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 :: 7.6074 HA :: 3.6850 HB :: 1.8670 HG12 :: 1.1900 HG13 :: 1.2400 HG21 :: 0.8710 HG22 :: 0.8710 HG23 :: 0.8710 HD11 :: 0.7400 HD12 :: 0.7400 HD13 :: 0.7400 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 :: 120.5857 Ave N Shift Values>> N :: 121.46(4.28) 1.S35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.4901 CA :: 61.3200 CB :: 62.4050 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.2438 HA :: 4.1800 HB2 :: 3.8500 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 :: 116.9435 Ave N Shift Values>> N :: 116.28(3.52) 1.D36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.23 L 0.22 K 0.15 F 0.13 Y 0.1 C 0.06 N 0.04 R 0.02 C Shift Assignments>> C :: 176.7328 CA :: 55.5658 CB :: 41.2493 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 :: 7.6567 HA :: 4.7210 HB2 :: 2.8760 HB3 :: 2.6330 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 :: 119.8055 Ave N Shift Values>> N :: 120.65(3.86) 1.L37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 C 0.22 A 0.12 R 0.06 HN Overlap>> 1.Y13 1.Y13 C Shift Assignments>> C :: 177.5212 CA :: 53.9619 CB :: 41.9128 CG :: 26.7480 CD1 :: 26.7480 CD2 :: 22.4740 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 :: 7.5166 HA :: 4.6420 HB2 :: 1.6130 HB3 :: 1.6700 HG :: 1.6720 HD11 :: 0.7060 HD12 :: 0.7060 HD13 :: 0.7060 HD21 :: 0.7060 HD22 :: 0.7060 HD23 :: 0.7060 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 :: 119.0068 Ave N Shift Values>> N :: 121.86(3.9) 1.S38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.5145 CA :: 62.1480 CB :: 63.2487 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.5657 HA :: 3.9940 HB2 :: 3.9940 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 :: 116.2015 Ave N Shift Values>> N :: 116.28(3.52) 1.E39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.41 C 0.34 K 0.09 I 0.08 Q 0.04 M 0.01 C Shift Assignments>> C :: 177.5278 CA :: 56.9974 CB :: 29.1401 CG :: 36.5470 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 :: 8.6377 HA :: 4.3910 HB2 :: 2.1400 HB3 :: 1.8610 HG2 :: 2.3150 HG3 :: 2.1920 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 :: 118.3562 Ave N Shift Values>> N :: 120.67(3.48) 1.C40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.18 W 0.16 E 0.12 K 0.1 I 0.09 H 0.09 R 0.08 Q 0.08 V 0.02 M 0.02 C Shift Assignments>> C :: 172.9440 CA :: 59.5310 CB :: 29.4623 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.1002 HA :: 4.5360 HB2 :: 2.9470 HB3 :: 2.7950 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 :: 114.8884 Ave N Shift Values>> N :: 120.17(4.64) 1.L41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.44 L 0.32 C 0.14 A 0.05 R 0.01 C Shift Assignments>> C :: 176.2178 CA :: 53.5894 CB :: 44.7969 CG :: 26.5370 CD1 :: 26.5370 CD2 :: 23.0130 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 :: 7.3720 HA :: 4.6860 HB2 :: 1.4920 HB3 :: 1.4070 HG :: 1.4990 HD11 :: 0.5940 HD12 :: 0.5940 HD13 :: 0.5940 HD21 :: 0.5940 HD22 :: 0.5940 HD23 :: 0.5940 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 :: 121.4172 Ave N Shift Values>> N :: 121.86(3.9) 1.I42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.67 C 0.32 C Shift Assignments>> C :: 178.1899 CA :: 60.6054 CB :: 39.5394 CG1 :: 26.3580 CG2 :: 17.6080 CD1 :: 12.9860 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 :: 8.4452 HA :: 4.4890 HB :: 1.9980 HG12 :: 1.2800 HG21 :: 0.9700 HG22 :: 0.9700 HG23 :: 0.9700 HD11 :: 0.8847 HD12 :: 0.8847 HD13 :: 0.8847 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 :: 116.8662 Ave N Shift Values>> N :: 121.46(4.28) 1.N43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.27 F 0.21 C 0.21 I 0.1 E 0.08 N 0.02 D 0.02 M 0.02 L 0.01 C Shift Assignments>> C :: 177.2228 CA :: 57.6794 CB :: 38.0652 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 :: 9.0445 HA :: 4.2400 HB2 :: 2.8280 HB3 :: 2.7500 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 :: 123.7892 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.Q44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 Q 0.24 K 0.23 E 0.09 R 0.04 I 0.03 M 0.01 C Shift Assignments>> C :: 178.2595 CA :: 58.8972 CB :: 28.4809 CG :: 34.2000 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 :: 8.8326 HA :: 4.0970 HB2 :: 2.0030 HG2 :: 2.3740 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 :: 118.3680 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.E45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.47 I 0.27 E 0.22 K 0.01 M 0.01 C Shift Assignments>> C :: 178.5911 CA :: 59.1817 CB :: 29.7143 CG :: 37.8150 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 :: 7.2569 HA :: 4.0360 HB2 :: 2.3280 HB3 :: 2.0070 HG2 :: 2.2550 HG3 :: 2.3200 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 :: 118.5590 Ave N Shift Values>> N :: 120.67(3.48) 1.C46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.51 I 0.36 C 0.1 C Shift Assignments>> C :: 176.2497 CA :: 63.9020 CB :: 26.3848 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.8330 HA :: 3.7820 HB2 :: 3.0980 HB3 :: 2.6620 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 :: 117.6492 Ave N Shift Values>> N :: 120.17(4.64) 1.E47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 E 0.31 I 0.22 K 0.05 Q 0.01 C Shift Assignments>> C :: 179.2121 CA :: 59.5820 CB :: 29.2659 CG :: 36.5360 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 :: 8.1148 HA :: 3.8300 HB2 :: 1.9510 HG2 :: 2.2760 HG3 :: 2.1660 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 :: 117.7599 Ave N Shift Values>> N :: 120.67(3.48) 1.E48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 E 0.33 I 0.18 K 0.04 Q 0.02 M 0.01 C Shift Assignments>> C :: 179.0252 CA :: 59.7528 CB :: 29.7257 CG :: 36.4400 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 :: 7.9412 HA :: 3.9770 HB2 :: 2.0900 HB3 :: 1.9840 HG2 :: 2.3600 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 :: 121.0882 Ave N Shift Values>> N :: 120.67(3.48) 1.I49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.94 C 0.05 C Shift Assignments>> C :: 178.4871 CA :: 66.3944 CB :: 38.6564 CG2 :: 18.1370 CD1 :: 13.7700 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 :: 8.3513 HA :: 3.3420 HB :: 1.8200 HG12 :: 0.8000 HG13 :: 1.0700 HG21 :: 0.6610 HG22 :: 0.6610 HG23 :: 0.6610 HD11 :: 0.7690 HD12 :: 0.7690 HD13 :: 0.7690 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 :: 119.5407 Ave N Shift Values>> N :: 121.46(4.28) 1.L50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.54 C 0.45 C Shift Assignments>> C :: 179.8190 CA :: 58.7885 CB :: 41.0686 CG :: 26.6310 CD1 :: 24.5810 CD2 :: 23.6060 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 :: 8.1709 HA :: 3.8320 HB2 :: 1.8250 HB3 :: 1.4350 HG :: 1.7770 HD11 :: 0.7840 HD12 :: 0.7840 HD13 :: 0.7840 HD21 :: 0.7840 HD22 :: 0.7840 HD23 :: 0.7840 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 :: 120.5964 Ave N Shift Values>> N :: 121.86(3.9) 1.Q51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 Q 0.21 K 0.18 R 0.13 I 0.02 E 0.02 M 0.01 C Shift Assignments>> C :: 179.7721 CA :: 59.1598 CB :: 27.6421 CG :: 33.4140 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 :: 8.2348 HA :: 4.0450 HB2 :: 2.1540 HG2 :: 2.3730 HG3 :: 2.4400 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 :: 121.4268 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.I52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.86 C 0.13 C Shift Assignments>> C :: 178.8161 CA :: 65.2960 CB :: 38.0026 CG1 :: 29.1000 CG2 :: 17.5870 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 :: 8.4988 HA :: 3.6110 HB :: 1.8640 HG12 :: 1.0800 HG21 :: 0.7600 HG22 :: 0.7600 HG23 :: 0.7600 HD11 :: 0.7600 HD12 :: 0.7600 HD13 :: 0.7600 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 :: 122.9648 Ave N Shift Values>> N :: 121.46(4.28) 1.C53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.52 I 0.36 C 0.09 W 0.01 C Shift Assignments>> C :: 177.0165 CA :: 63.8416 CB :: 27.0738 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.5620 HA :: 4.0970 HB2 :: 3.1870 HB3 :: 2.8150 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 :: 118.8043 Ave N Shift Values>> N :: 120.17(4.64) 1.S54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.1121 CA :: 60.9566 CB :: 63.7021 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.6634 HA :: 4.1960 HB2 :: 3.9460 HB3 :: 3.9600 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 :: 111.7616 Ave N Shift Values>> N :: 116.28(3.52) 1.T55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.91 C 0.08 C Shift Assignments>> C :: 175.8442 CA :: 63.3913 CB :: 70.3493 CG2 :: 22.3430 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 :: 7.8782 HA :: 4.3480 HB :: 4.0960 HG21 :: 1.2280 HG22 :: 1.2280 HG23 :: 1.2280 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 :: 110.9687 Ave N Shift Values>> N :: 115.42(4.75) 1.K56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.44 C 0.44 Q 0.06 R 0.02 C Shift Assignments>> C :: 177.3980 CA :: 56.0746 CB :: 34.6074 CG :: 24.9340 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 :: 8.8986 HA :: 4.5110 HB2 :: 1.8190 HB3 :: 1.7120 HG2 :: 1.3960 HG3 :: 1.5200 HD2 :: 1.6050 HD3 :: 1.5450 HE2 :: 2.9220 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 :: 121.5193 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G57 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 :: 174.3340 CA :: 44.7122 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.5400 HA2 :: 4.6660 HA3 :: 3.9700 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.2144 Ave N Shift Values>> N :: 109.67(3.87) 1.M58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.63 M 0.33 A 0.02 C Shift Assignments>> C :: 178.3333 CA :: 58.1259 CB :: 32.2762 CG :: 33.4850 CE :: 18.4800 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>> H :: 8.5992 HA :: 4.2590 HB2 :: 2.2160 HB3 :: 1.9890 HG2 :: 2.8560 HG3 :: 2.8400 HE1 :: 2.0400 HE2 :: 2.0400 HE3 :: 2.0400 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) N Shift Assignments>> N :: 116.7954 Ave N Shift Values>> N :: 120.09(3.57) 1.M59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.59 M 0.39 C Shift Assignments>> C :: 178.4221 CA :: 59.7172 CB :: 32.3281 CG :: 32.0790 CE :: 16.9500 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>> H :: 8.3529 HA :: 4.2770 HB2 :: 2.0800 HB3 :: 1.8880 HG2 :: 2.5920 HG3 :: 2.5300 HE1 :: 2.0500 HE2 :: 2.0500 HE3 :: 2.0500 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) N Shift Assignments>> N :: 118.9043 Ave N Shift Values>> N :: 120.09(3.57) 1.A60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.54 M 0.4 C 0.02 I 0.01 C Shift Assignments>> C :: 182.0974 CA :: 54.5848 CB :: 18.4486 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.0324 HA :: 4.1380 HB1 :: 1.2080 HB2 :: 1.2080 HB3 :: 1.2080 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.2075 Ave N Shift Values>> N :: 123.23(3.54) 1.G61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.67 C 0.1 P 0.09 A 0.06 L 0.03 N 0.02 C Shift Assignments>> C :: 174.9504 CA :: 47.7671 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.3164 HA2 :: 4.3040 HA3 :: 3.5210 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.4879 Ave N Shift Values>> N :: 109.67(3.87) 1.A62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.55 A 0.33 I 0.05 C 0.03 C Shift Assignments>> C :: 179.2294 CA :: 55.6654 CB :: 18.4045 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.9626 HA :: 3.8530 HB1 :: 1.5640 HB2 :: 1.5640 HB3 :: 1.5640 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.5892 Ave N Shift Values>> N :: 123.23(3.54) 1.E63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 I 0.31 E 0.21 K 0.01 C Shift Assignments>> C :: 178.8249 CA :: 60.1374 CB :: 29.7467 CG :: 37.4380 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 :: 8.2882 HA :: 3.7500 HB2 :: 2.0760 HG2 :: 2.3930 HG3 :: 2.0760 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 :: 118.1969 Ave N Shift Values>> N :: 120.67(3.48) 1.K64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 K 0.29 R 0.27 C Shift Assignments>> C :: 177.7816 CA :: 56.9292 CB :: 30.2816 CG :: 24.8140 CD :: 27.6390 CE :: 41.6900 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 :: 7.6157 HA :: 4.1740 HB2 :: 1.7970 HG2 :: 1.5130 HG3 :: 1.2060 HD2 :: 1.8120 HD3 :: 1.5700 HE2 :: 2.5200 HE3 :: 2.7200 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 :: 120.3648 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.5 C 0.47 R 0.01 C Shift Assignments>> C :: 177.3885 CA :: 58.5964 CB :: 41.1442 CG :: 26.2630 CD1 :: 26.2630 CD2 :: 23.7610 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 :: 8.2789 HA :: 3.8620 HB2 :: 2.2600 HB3 :: 1.2840 HG :: 1.2900 HD11 :: 0.7470 HD12 :: 0.7470 HD13 :: 0.7470 HD21 :: 0.7470 HD22 :: 0.7470 HD23 :: 0.7470 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 :: 121.8275 Ave N Shift Values>> N :: 121.86(3.9) 1.V66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.83 C 0.16 C Shift Assignments>> C :: 176.5240 CA :: 67.3213 CB :: 30.8933 CG1 :: 20.7100 CG2 :: 23.9800 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 :: 7.9203 HA :: 2.8180 HB :: 1.9850 HG11 :: 0.5700 HG12 :: 0.5700 HG13 :: 0.5700 HG21 :: 0.2980 HG22 :: 0.2980 HG23 :: 0.2980 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 :: 118.7528 Ave N Shift Values>> N :: 121.14(4.54) 1.E67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 E 0.31 I 0.2 K 0.05 Q 0.02 M 0.01 C Shift Assignments>> C :: 179.3917 CA :: 59.9321 CB :: 29.4008 CG :: 36.2510 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 :: 7.4680 HA :: 3.6900 HB2 :: 2.1580 HG2 :: 2.3500 HG3 :: 2.0290 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 :: 118.6443 Ave N Shift Values>> N :: 120.67(3.48) 1.C68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.5 I 0.36 C 0.09 W 0.01 C Shift Assignments>> C :: 177.6978 CA :: 63.5761 CB :: 27.1778 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.0369 HA :: 3.8420 HB2 :: 2.7550 HB3 :: 2.6320 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 :: 116.1034 Ave N Shift Values>> N :: 120.17(4.64) 1.L69 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.55 L 0.44 C Shift Assignments>> C :: 178.4606 CA :: 57.3468 CB :: 39.5397 CG :: 25.4150 CD1 :: 25.4150 CD2 :: 25.4150 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 :: 7.9841 HA :: 3.1380 HB2 :: 1.0320 HB3 :: -0.6360(S) HG :: 1.3520 HD11 :: 0.8710 HD12 :: 0.8710 HD13 :: 0.8710 HD21 :: 0.2960 HD22 :: 0.2960 HD23 :: 0.2960 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 :: 121.3827 Ave N Shift Values>> N :: 121.86(3.9) 1.L70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 C 0.41 R 0.02 C Shift Assignments>> C :: 178.2220 CA :: 57.9147 CB :: 41.5079 CG :: 26.2210 CD1 :: 26.2210 CD2 :: 24.4450 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 :: 8.2588 HA :: 3.7460 HB2 :: 1.7780 HB3 :: 1.3150 HG :: 1.7920 HD11 :: 0.7220 HD12 :: 0.7220 HD13 :: 0.7220 HD21 :: 0.9420 HD22 :: 0.9420 HD23 :: 0.9420 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 :: 117.0628 Ave N Shift Values>> N :: 121.86(3.9) 1.R71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 C 0.33 K 0.14 Q 0.03 M 0.03 C Shift Assignments>> C :: 176.2886 CA :: 55.7777 CB :: 31.1082 CG :: 27.3290 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 :: 7.0047 HA :: 4.3150 HB2 :: 1.7400 HB3 :: 1.8200 HG2 :: 1.7000 HD2 :: 3.0890 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 :: 113.7379 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.S72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.2262 CA :: 59.2025 CB :: 63.4003 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 6.9796 HA :: 4.1660 HB2 :: 3.8250 HB3 :: 3.6800 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 :: 114.6052 Ave N Shift Values>> N :: 116.28(3.52) 1.D73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.36 L 0.19 N 0.18 F 0.07 K 0.06 Y 0.05 C 0.05 C Shift Assignments>> C :: 176.0201 CA :: 53.4027 CB :: 40.9417 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 :: 8.7993 HA :: 4.8020 HB2 :: 2.8270 HB3 :: 2.7100 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 :: 127.4927 Ave N Shift Values>> N :: 120.65(3.86) 1.K74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 K 0.19 R 0.18 G 0.12 C Shift Assignments>> C :: 176.6802 CA :: 55.6751 CB :: 31.1570 CG :: 24.4840 CD :: 29.7740 CE :: 43.5780 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 :: 8.4575 HA :: 4.3930 HB2 :: 2.0840 HB3 :: 2.1700 HG2 :: 1.5430 HG3 :: 1.6450 HD2 :: 1.7390 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 :: 121.9391 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.36 C 0.35 I 0.09 K 0.08 Q 0.05 M 0.03 C Shift Assignments>> C :: 175.2265 CA :: 58.7050 CB :: 29.7231 CG :: 36.0470 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 :: 8.7464 HA :: 3.9420 HB2 :: 2.0430 HG2 :: 2.3010 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 :: 123.5916 Ave N Shift Values>> N :: 120.67(3.48) 1.N76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.61 C 0.11 D 0.1 Y 0.05 F 0.05 L 0.02 M 0.01 E 0.01 C Shift Assignments>> C :: 176.7689 CA :: 52.6875 CB :: 38.1632 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 :: 8.5835 HA :: 4.7930 HB2 :: 2.9190 HB3 :: 2.8330 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 :: 112.4693 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.W77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.78 W 0.15 H 0.05 C Shift Assignments>> CA :: 62.1280 CB :: 28.8562 CD1 :: 130.3528 CZ2 :: 113.5506 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 :: 8.0718 HA :: 4.5700 HB2 :: 3.6000 HB3 :: 3.2500 HD1 :: 7.9688 HE1 :: 10.4800 HZ2 :: 7.1500 HH2 :: 7.1700 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 :: 122.6915 NE1 :: 133.5030 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.P78 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Anomalous N Shifts: Indeterminable PRTL>> P 0.77 C 0.21 C Shift Assignments>> C :: 179.5633 CA :: 66.8755 CB :: 30.4750 CG :: 27.3150 CD :: 49.6570 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 :: 3.9900 HB2 :: 0.9590 HB3 :: 0.8760 HG2 :: -0.6000(A) HD2 :: 2.9100 HD3 :: 2.1580(S) 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.K79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 K 0.43 R 0.06 C Shift Assignments>> C :: 178.1697 CA :: 58.7360 CB :: 32.3176 CG :: 24.9660 CD :: 30.0480 CE :: 41.7300 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 :: 7.2264 HA :: 3.9510 HB2 :: 1.8070 HB3 :: 1.8500 HG2 :: 1.6160 HG3 :: 1.3350 HD2 :: 1.8150 HE2 :: 2.8760 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 :: 117.9802 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 E 0.33 I 0.13 K 0.09 Q 0.05 M 0.01 C Shift Assignments>> C :: 180.2040 CA :: 59.0980 CB :: 29.2172 CG :: 35.9860 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 :: 8.3483 HA :: 4.1010 HB2 :: 2.0870 HB3 :: 1.9690 HG2 :: 2.2660 HG3 :: 2.1280 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 :: 120.5329 Ave N Shift Values>> N :: 120.67(3.48) 1.L81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.51 C 0.46 R 0.01 C Shift Assignments>> C :: 177.5085 CA :: 58.2543 CB :: 41.5567 CG :: 27.4510 CD1 :: 24.6650 CD2 :: 23.0770 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 :: 9.0956 HA :: 4.0860 HB2 :: 2.1330 HB3 :: 1.4740 HG :: 1.1410 HD11 :: 0.1320 HD12 :: 0.1320 HD13 :: 0.1320 HD21 :: 0.7130 HD22 :: 0.7130 HD23 :: 0.7130 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 :: 119.7569 Ave N Shift Values>> N :: 121.86(3.9) 1.K82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 K 0.33 V 0.12 C Shift Assignments>> C :: 177.4831 CA :: 59.2120 CB :: 32.8734 CG :: 23.9140 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 :: 7.6994 HA :: 4.1320 HB2 :: 2.4750 HB3 :: 2.0080 HG2 :: 1.5100 HD2 :: 1.6000 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 :: 118.6872 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 C 0.42 R 0.01 C Shift Assignments>> C :: 179.9781 CA :: 58.0843 CB :: 41.5100 CG :: 26.9050 CD1 :: 25.0640 CD2 :: 22.9540 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 :: 8.3408 HA :: 4.0150 HB2 :: 1.8850 HB3 :: 1.5320 HG :: 1.8890 HD11 :: 0.8800 HD12 :: 0.8800 HD13 :: 0.8800 HD21 :: 0.8800 HD22 :: 0.8800 HD23 :: 0.8800 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 :: 117.6168 Ave N Shift Values>> N :: 121.86(3.9) 1.A84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.46 M 0.44 C 0.04 I 0.03 V 0.01 C Shift Assignments>> C :: 179.7340 CA :: 55.2979 CB :: 18.7693 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.1256 HA :: 4.0830 HB1 :: 1.5080 HB2 :: 1.5080 HB3 :: 1.5080 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.8049 Ave N Shift Values>> N :: 123.23(3.54) 1.L85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.34 C 0.3 R 0.21 L 0.06 I 0.06 C Shift Assignments>> C :: 179.5480 CA :: 57.4320 CB :: 42.0079 CD1 :: 28.0200 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 :: 8.3975 HA :: 3.9160 HB2 :: 2.2720 HB3 :: 1.4030 HG :: 2.1400 HD11 :: 0.8600 HD12 :: 0.8600 HD13 :: 0.8600 HD21 :: 0.7100 HD22 :: 0.7100 HD23 :: 0.7100 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 :: 116.7029 Ave N Shift Values>> N :: 121.86(3.9) 1.E86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 E 0.37 I 0.12 M 0.03 K 0.03 Q 0.01 C Shift Assignments>> C :: 180.3784 CA :: 58.8582 CB :: 30.0699 CG :: 36.7770 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 :: 8.4630 HA :: 4.0790 HB2 :: 2.1620 HB3 :: 2.0520 HG2 :: 2.4760 HG3 :: 2.2730 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 :: 118.3978 Ave N Shift Values>> N :: 120.67(3.48) 1.K87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 K 0.41 R 0.05 G 0.01 C Shift Assignments>> C :: 178.1929 CA :: 59.5418 CB :: 32.2644 CG :: 24.6230 CE :: 42.3400 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 :: 8.2705 HA :: 4.0000 HB2 :: 1.9630 HG2 :: 1.3980 HG3 :: 1.5520 HD2 :: 1.7190 HE2 :: 3.1070 HE3 :: 2.9200 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 :: 122.5300 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.3 K 0.24 C 0.23 E 0.14 M 0.03 R 0.02 C Shift Assignments>> C :: 175.4290 CA :: 55.0739 CB :: 29.0672 CG :: 34.5900 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 :: 7.4744 HA :: 4.3400 HB2 :: 2.2600 HB3 :: 1.8060 HG2 :: 2.5300 HG3 :: 2.4900 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 :: 114.4480 Ave N Shift Values>> N :: 120.67(3.48) 1.R89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.35 C 0.34 R 0.18 G 0.1 K 0.02 C Shift Assignments>> C :: 175.6252 CA :: 56.7866 CB :: 26.8388 CG :: 27.1100 CD :: 43.5900 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 :: 7.9006 HA :: 3.8710 HB2 :: 1.8850 HB3 :: 2.0080 HG2 :: 1.5720 HD2 :: 3.2130 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 :: 118.3881 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.N90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.17 D 0.15 A 0.14 L 0.09 M 0.07 H 0.05 R 0.05 Q 0.04 C 0.04 K 0.03 W 0.03 E 0.02 F 0.02 Y 0.02 C Shift Assignments>> C :: 178.1260 CA :: 54.0106 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 :: 8.3148 HA :: 4.6330 HB2 :: 2.6850 HB3 :: 2.5630 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 :: 117.7612 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.K91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 K 0.37 R 0.12 Q 0.03 V 0.01 C Shift Assignments>> C :: 178.3058 CA :: 58.6875 CB :: 32.3676 CG :: 25.3450 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 :: 9.2741 HA :: 4.1280 HB2 :: 1.8150 HG2 :: 1.5520 HD2 :: 1.6450 HE2 :: 2.9930 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 :: 129.4783 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.F92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.42 F 0.38 C 0.18 C Shift Assignments>> C :: 176.5408 CA :: 61.0618 CB :: 39.5130 CD1 :: 132.4022 CE1 :: 130.4997 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 :: 9.7393 HA :: 4.0650 HB2 :: 2.8100 HB3 :: 2.6850 HD1 :: 6.9747 HE1 :: 7.2000 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 :: 121.8967 Ave N Shift Values>> N :: 120.45(4.18) 1.S93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.5230 CA :: 61.5070 CB :: 63.5494 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.3669 HA :: 3.9660 HB2 :: 3.9660 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 :: 110.8135 Ave N Shift Values>> N :: 116.28(3.52) 1.E94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.38 C 0.34 I 0.09 K 0.08 Q 0.05 M 0.02 C Shift Assignments>> C :: 177.2256 CA :: 58.2548 CB :: 29.5464 CG :: 36.2100 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 :: 7.4179 HA :: 3.9120 HB2 :: 1.9400 HG2 :: 2.2600 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 :: 114.9185 Ave N Shift Values>> N :: 120.67(3.48) 1.L95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.62 C 0.2 A 0.13 G 0.02 R 0.01 C Shift Assignments>> C :: 175.9456 CA :: 54.2956 CB :: 42.4015 CG :: 25.8110 CD1 :: 25.2870 CD2 :: 22.2840 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 :: 7.2308 HA :: 4.1610 HB2 :: 1.3810 HB3 :: 1.0600 HG :: 1.4360 HD11 :: 0.7810 HD12 :: 0.7810 HD13 :: 0.7810 HD21 :: 0.7810 HD22 :: 0.7810 HD23 :: 0.7810 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 :: 115.4386 Ave N Shift Values>> N :: 121.86(3.9) 1.W96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.66 W 0.33 C Shift Assignments>> C :: 172.5687 CA :: 54.5336 CB :: 29.4528 CD1 :: 125.2318 CZ2 :: 114.7838 CZ3 :: 124.8481 CH2 :: 124.9343 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 :: 7.3054 HA :: 4.6440 HB2 :: 3.2480 HB3 :: 2.6720 HD1 :: 6.8000 HE1 :: 9.9700 HZ2 :: 7.0430 HZ3 :: 7.2597 HH2 :: 7.8238 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 :: 121.8884 NE1 :: 126.2500 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.I97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.59 C 0.4 C Shift Assignments>> C :: 174.7208 CA :: 59.9243 CB :: 37.5867 CG1 :: 27.4240 CG2 :: 17.5700 CD1 :: 11.8690 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 :: 6.6411 HA :: 3.9410 HB :: 1.5790 HG12 :: 1.2000 HG13 :: 0.9700 HG21 :: 0.6780 HG22 :: 0.6780 HG23 :: 0.6780 HD11 :: 0.6780 HD12 :: 0.6780 HD13 :: 0.6780 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 :: 126.0626 Ave N Shift Values>> N :: 121.46(4.28) 1.V98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 V 0.48 C Shift Assignments>> C :: 175.2679 CA :: 60.2596 CB :: 33.5025 CG1 :: 20.7910 CG2 :: 19.9130 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 :: 7.8588 HA :: 4.1630 HB :: 1.6310 HG11 :: 0.2970 HG12 :: 0.2970 HG13 :: 0.2970 HG21 :: 0.3150 HG22 :: 0.3150 HG23 :: 0.3150 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 :: 123.4869 Ave N Shift Values>> N :: 121.14(4.54) 1.E99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.39 C 0.33 M 0.14 Q 0.05 K 0.04 I 0.01 C Shift Assignments>> C :: 175.1154 CA :: 56.4754 CB :: 30.6433 CG :: 36.1910 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 :: 7.9334 HA :: 4.1880 HB2 :: 1.9420 HB3 :: 1.8060 HG2 :: 2.1430 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 :: 124.7303 Ave N Shift Values>> N :: 120.67(3.48) 1.K100 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.22 K 0.18 Q 0.17 M 0.15 V 0.06 R 0.06 H 0.05 W 0.05 E 0.02 C Shift Assignments>> CA :: 58.0489 CB :: 33.4854 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 :: 7.9347 HB2 :: 1.6900 HG2 :: 1.3600 HD2 :: 1.6300 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 :: 127.3422 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) ########################################################################### Overall Results: #Consistent: 97 #Clerical: 0 #Suspicious: 2 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 98 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 2 Shift Relative Order (SRO) Results: #Consistent: 100 #Suspicious: 0 C Shift Results: #Consistent: 431 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 675 #Duplicate: 0 #Unknown: 0 #Suspicious: 3 #Anomalous: 1 N Shift Results: #Consistent: 96 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.I28 HG13 = -0.3200(S), Expected = 1.19, Std = 0.4100, ChiSquare = 2.3057e-04 1.L69 HB3 = -0.6360(S), Expected = 1.52, Std = 0.3600, ChiSquare = 2.1128e-09 1.P78 HG2 = -0.6000(A), Expected = 1.93, Std = 0.3100, ChiSquare = 3.3146e-16 1.P78 HD3 = 2.1580(S), Expected = 3.61, Std = 0.3900, ChiSquare = 1.9681e-04