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 0.36 W 0.35 C 0.28 C Shift Assignments>> C :: 175.1346 CA :: 56.4113 CB :: 30.1458 CD2 :: 119.8590 CE1 :: 137.2654 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 :: 4.6540 HB2 :: 3.1200 HB3 :: 3.2010 HD2 :: 7.1936 HE1 :: 8.2733 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 0.44 C 0.33 Q 0.17 K 0.02 E 0.01 HN Overlap>> 1.L65 1.L65 C Shift Assignments>> C :: 176.2231 CA :: 55.7959 CB :: 32.9724 CG :: 31.9540 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 :: 8.3202 HA :: 4.4030 HB2 :: 2.0160 HG2 :: 2.5160 HG3 :: 2.4600 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 :: 121.5315 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 0.44 C 0.4 R 0.14 C Shift Assignments>> C :: 176.7776 CA :: 56.7052 CB :: 32.9824 CG :: 24.8140 CD :: 28.9870 CE :: 42.2680 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 :: 8.3685 HA :: 4.2760 HB2 :: 1.7960 HG2 :: 1.4400 HD2 :: 1.7920 HD3 :: 1.0660 HE2 :: 2.9950 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 :: 123.0082 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 0.44 C 0.42 R 0.12 G 0.01 C Shift Assignments>> C :: 177.0468 CA :: 57.2476 CB :: 32.8880 CG :: 24.9010 CD :: 29.2810 CE :: 42.3810 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 :: 8.3575 HA :: 4.2450 HB2 :: 1.8120 HG2 :: 1.4610 HG3 :: 1.3820 HD2 :: 1.8170 HD3 :: 1.6970 HE2 :: 2.9940 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 :: 123.1656 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 0.71 C 0.28 HN Overlap>> 1.K87 1.K87 C Shift Assignments>> C :: 176.7163 CA :: 61.7369 CB :: 38.2242 CG1 :: 27.2850 CG2 :: 17.7850 CD1 :: 12.9580 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 :: 8.2095 HA :: 4.1290 HB :: 1.9120 HG12 :: 1.2490 HG13 :: 1.5150 HG21 :: 0.9260 HG22 :: 0.9260 HG23 :: 0.9260 HD11 :: 0.8530 HD12 :: 0.8530 HD13 :: 0.8530 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 :: 122.1781 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 :: 178.0344 CA :: 57.8335 CB :: 30.0026 CG :: 36.4830 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 :: 8.4948 HA :: 4.2470 HB2 :: 2.0760 HG2 :: 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 :: 125.2071 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 0.41 K 0.41 R 0.15 HN Overlap>> 1.K74 1.K74 C Shift Assignments>> C :: 177.9431 CA :: 58.0483 CB :: 32.3714 CG :: 24.8640 CD :: 28.7330 CE :: 42.1000 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 :: 8.4360 HA :: 4.1780 HB2 :: 1.9010 HG2 :: 1.5140 HG3 :: 1.4200 HD2 :: 1.6940 HE2 :: 2.9550 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 :: 121.5088 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 0.66 C 0.28 G 0.04 C Shift Assignments>> C :: 179.1683 CA :: 57.6754 CB :: 42.7917 CD1 :: 24.3090 CD2 :: 24.3090 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 :: 8.2427 HA :: 4.3430 HB2 :: 1.8760 HB3 :: 1.7770 HG :: 1.7660 HD11 :: 0.9850 HD12 :: 0.9850 HD13 :: 0.9850 HD21 :: 0.8840 HD22 :: 0.8840 HD23 :: 0.8840 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 :: 118.3984 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 0.27 I 0.14 K 0.11 Q 0.08 M 0.01 C Shift Assignments>> C :: 178.6907 CA :: 59.8196 CB :: 29.2084 CG :: 35.5640 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 :: 8.1024 HA :: 4.1530 HB2 :: 2.1780 HB3 :: 2.0940 HG2 :: 2.3790 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 :: 119.0411 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 0.35 E 0.29 I 0.19 K 0.09 Q 0.05 C Shift Assignments>> C :: 179.4668 CA :: 59.5949 CB :: 28.7983 CG :: 35.9640 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 :: 8.0117 HA :: 3.9500 HB2 :: 1.8800 HB3 :: 1.6990 HG2 :: 2.0070 HG3 :: 1.8780 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 :: 117.8588 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 C Shift Assignments>> C :: 178.2236 CA :: 62.3145 CB :: 38.2192 CD1 :: 132.6071 CE1 :: 118.2719 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 :: 7.4885 HA :: 4.3010 HB2 :: 2.9410 HB3 :: 2.6130 HD1 :: 6.7042 HE1 :: 6.5605 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 :: 118.7822 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 0.61 K 0.18 R 0.12 P 0.04 M 0.02 C Shift Assignments>> C :: 178.3993 CA :: 60.6141 CB :: 30.5148 CG :: 29.0890 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 :: 8.6655 HA :: 4.2650 HB2 :: 2.2160 HB3 :: 2.0180 HD2 :: 3.4970 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 :: 121.2590 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 0.57 C 0.4 R 0.01 C Shift Assignments>> C :: 179.9562 CA :: 58.0698 CB :: 41.7000 CG :: 26.7880 CD1 :: 25.0210 CD2 :: 23.3900 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 :: 8.0838 HA :: 4.0490 HB2 :: 1.8700 HB3 :: 1.5570 HG :: 1.5500 HD11 :: 0.9440 HD12 :: 0.9440 HD13 :: 0.9440 HD21 :: 0.9250 HD22 :: 0.9250 HD23 :: 0.9250 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 :: 118.2279 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 0.53 C 0.4 R 0.05 C Shift Assignments>> C :: 178.1292 CA :: 58.0467 CB :: 42.0419 CG :: 27.0390 CD1 :: 25.4170 CD2 :: 23.0910 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 :: 7.9020 HA :: 4.2430 HB2 :: 2.1140 HB3 :: 1.6000 HG :: 1.6360 HD11 :: 0.5580 HD12 :: 0.5580 HD13 :: 0.5580 HD21 :: 1.0330 HD22 :: 1.0330 HD23 :: 1.0330 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 :: 121.3522 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 0.71 L 0.19 R 0.06 C Shift Assignments>> C :: 178.0138 CA :: 58.3105 CB :: 41.1009 CG :: 27.7220 CD1 :: 27.5940 CD2 :: 22.1450 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 :: 8.7963 HA :: 4.3560 HB2 :: 2.2130 HB3 :: 2.0950 HG :: 1.3290 HD11 :: 0.4970 HD12 :: 0.4970 HD13 :: 0.4970 HD21 :: 0.3300 HD22 :: 0.3300 HD23 :: 0.3300 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 :: 118.8978 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 0.46 K 0.39 R 0.12 C Shift Assignments>> C :: 180.3266 CA :: 59.9803 CB :: 32.2370 CG :: 25.8140 CD :: 29.2070 CE :: 42.0770 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 :: 8.1834 HA :: 3.9520 HB2 :: 1.9790 HG2 :: 1.4540 HG3 :: 1.6410 HD2 :: 1.6710 HE2 :: 2.9400 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 :: 115.7069 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 0.34 G 0.17 C Shift Assignments>> C :: 178.3626 CA :: 59.5306 CB :: 29.9523 CG :: 27.6320 CD :: 43.9910 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 :: 8.1260 HA :: 4.2160 HB2 :: 2.1680 HB3 :: 2.3100 HG2 :: 1.8600 HD2 :: 3.2780 HD3 :: 3.4300 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 :: 119.7166 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 0.43 C 0.21 R 0.17 A 0.09 G 0.08 C Shift Assignments>> C :: 177.0164 CA :: 54.2397 CB :: 43.2585 CG :: 26.9670 CD1 :: 26.9670 CD2 :: 22.5630 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 :: 8.1584 HA :: 4.8680 HB2 :: 2.2550 HG :: 2.1340 HD11 :: 1.1180 HD12 :: 1.1180 HD13 :: 1.1180 HD21 :: 1.0380 HD22 :: 1.0380 HD23 :: 1.0380 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 :: 117.3097 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 0.37 C 0.14 W 0.02 R 0.02 C Shift Assignments>> CA :: 62.3694 CB :: 26.8346 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 :: 7.6428 HA :: 4.8400 HB2 :: 1.7800 HG2 :: 2.3900 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 :: 123.2689 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>> C 0.56 P 0.4 A 0.02 C Shift Assignments>> C :: 179.5040 CA :: 66.7293 CB :: 31.0764 CG :: 24.7140 CD :: 50.0060 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 :: 4.2360 HB2 :: 2.4090 HB3 :: 1.9160 HG2 :: 2.0500 HG3 :: 2.2000 HD2 :: 3.8500 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 0.37 E 0.36 I 0.15 K 0.05 Q 0.02 M 0.01 C Shift Assignments>> C :: 178.0661 CA :: 59.0987 CB :: 29.5698 CG :: 36.4840 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 :: 7.9347 HA :: 4.1420 HB2 :: 2.4620 HB3 :: 2.0650 HG2 :: 2.4820 HG3 :: 2.2910 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 :: 117.2318 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 :: 177.1697 CA :: 60.9000 CB :: 39.9073 CD1 :: 132.6460 CE1 :: 129.8437 CZ :: 127.6371 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 :: 8.8865 HA :: 3.1230 HB2 :: 3.0410 HB3 :: 2.4540 HD1 :: 6.2240 HE1 :: 6.7151 HZ :: 6.5557 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 :: 122.3254 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 0.47 K 0.37 R 0.13 G 0.01 C Shift Assignments>> C :: 176.0698 CA :: 59.3360 CB :: 32.2883 CG :: 25.1350 CD :: 30.0460 CE :: 42.3500 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 :: 8.4553 HA :: 3.9300 HB2 :: 1.9970 HB3 :: 1.7820 HG2 :: 1.4130 HD2 :: 1.6040 HD3 :: 1.6700 HE2 :: 2.9400 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 :: 113.4714 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 0.93 C 0.06 C Shift Assignments>> C :: 176.0168 CA :: 63.5265 CB :: 70.0027 CG2 :: 21.8750 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 :: 7.1514 HA :: 4.2920 HB :: 4.2920 HG21 :: 1.2820 HG22 :: 1.2820 HG23 :: 1.2820 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 :: 106.4866 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 0.47 R 0.31 G 0.15 K 0.05 C Shift Assignments>> C :: 175.9960 CA :: 56.7963 CB :: 32.6432 CD :: 43.9190 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 :: 7.4944 HA :: 4.4170 HB2 :: 2.0870 HB3 :: 1.5840 HG2 :: 1.7680 HG3 :: 1.5920 HD2 :: 3.0650 HD3 :: 3.0300 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 :: 118.1613 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>> C 0.52 I 0.47 C Shift Assignments>> C :: 173.9687 CA :: 59.2756 CB :: 36.3615 CG1 :: 27.3000 CG2 :: 17.5500 CD1 :: 11.8640 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 :: 7.5058 HA :: 3.8120 HB :: 1.1500 HG12 :: 0.2530 HG13 :: -0.4500(S) HG21 :: 0.0800 HG22 :: 0.0800 HG23 :: 0.0800 HD11 :: -0.2170 HD12 :: -0.2170 HD13 :: -0.2170 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 :: 120.5959 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 0.63 I 0.2 A 0.15 C Shift Assignments>> CA :: 56.5706 CB :: 36.3487 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 :: 8.5218 HA :: 4.4320 HB :: 2.1090 HG12 :: 1.4000 HG13 :: 1.2000 HG21 :: 0.9000 HG22 :: 0.9000 HG23 :: 0.9000 HD11 :: 0.7750 HD12 :: 0.7750 HD13 :: 0.7750 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 :: 129.0754 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 0.26 C Shift Assignments>> C :: 176.6873 CA :: 65.7435 CB :: 32.6245 CG :: 27.8590 CD :: 51.4150 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 :: 3.7090 HB2 :: 1.8130 HG2 :: 1.9820 HG3 :: 1.5050 HD2 :: 4.0500 HD3 :: 4.3040 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 0.69 C 0.29 C Shift Assignments>> C :: 175.9592 CA :: 64.2585 CB :: 67.2528 CG2 :: 23.2940 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 :: 6.7396 HA :: 4.2240 HB :: 3.7160 HG21 :: 1.1980 HG22 :: 1.1980 HG23 :: 1.1980 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 :: 127.9526 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>> L 0.2 D 0.19 K 0.17 F 0.16 Y 0.12 C 0.07 N 0.03 R 0.02 I 0.01 C Shift Assignments>> C :: 176.9246 CA :: 56.1479 CB :: 41.2299 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 :: 7.4592 HA :: 4.6220 HB2 :: 2.7160 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 :: 120.2084 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 0.61 C 0.38 C Shift Assignments>> C :: 177.0199 CA :: 61.1138 CB :: 41.0340 CG1 :: 27.4000 CG2 :: 16.5000 CD1 :: 14.4610 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 :: 6.8423 HA :: 4.8950 HB :: 1.8260 HG12 :: 1.3580 HG13 :: 1.5050 HG21 :: 0.6950 HG22 :: 0.6950 HG23 :: 0.6950 HD11 :: 0.5600 HD12 :: 0.5600 HD13 :: 0.5600 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 :: 110.2648 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 0.79 C 0.2 C Shift Assignments>> C :: 177.1324 CA :: 63.7353 CB :: 37.7184 CG1 :: 28.4890 CG2 :: 18.5440 CD1 :: 14.8400 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 :: 7.5613 HA :: 3.7500 HB :: 1.9010 HG12 :: 1.2510 HG13 :: 1.3700 HG21 :: 0.9100 HG22 :: 0.9100 HG23 :: 0.9100 HD11 :: 0.8010 HD12 :: 0.8010 HD13 :: 0.8010 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 :: 121.7413 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 :: 177.0283 CA :: 62.0640 CB :: 61.9170 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.3790 HA :: 3.8800 HB2 :: 4.1890 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 :: 117.2124 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>> L 0.21 D 0.2 K 0.16 F 0.15 Y 0.12 C 0.07 N 0.03 R 0.02 I 0.01 C Shift Assignments>> C :: 177.2563 CA :: 56.0375 CB :: 41.2302 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 :: 7.7101 HA :: 4.6730 HB2 :: 2.7460 HB3 :: 2.6670 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 :: 119.9879 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 0.62 C 0.22 R 0.07 A 0.06 G 0.01 C Shift Assignments>> C :: 177.6051 CA :: 54.2549 CB :: 42.1197 CG :: 26.6120 CD1 :: 26.6120 CD2 :: 22.9520 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 :: 7.5845 HA :: 4.4370 HB2 :: 1.6590 HB3 :: 1.7140 HG :: 1.6420 HD11 :: 0.7420 HD12 :: 0.7420 HD13 :: 0.7420 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 :: 117.8407 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 :: 175.5517 CA :: 62.0928 CB :: 63.5490 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.6565 HA :: 4.1780 HB2 :: 4.0440 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 :: 117.0517 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 0.4 C 0.37 I 0.09 K 0.06 M 0.03 Q 0.02 C Shift Assignments>> C :: 177.3488 CA :: 57.6215 CB :: 29.6635 CG :: 36.7490 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 :: 8.3681 HA :: 4.3630 HB2 :: 2.1570 HB3 :: 2.0000 HG2 :: 2.3070 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 :: 117.7789 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>> W 0.16 C 0.15 E 0.13 K 0.11 H 0.1 Q 0.1 R 0.1 I 0.05 M 0.02 V 0.01 C Shift Assignments>> C :: 172.7161 CA :: 58.6956 CB :: 29.5234 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.1561 HA :: 4.6300 HB2 :: 3.0130 HB3 :: 2.9150 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 :: 114.6029 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 0.45 L 0.31 C 0.15 A 0.06 R 0.01 C Shift Assignments>> C :: 175.9776 CA :: 53.6047 CB :: 44.8145 CG :: 26.5900 CD1 :: 26.5900 CD2 :: 22.9580 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 :: 7.3610 HA :: 4.7430 HB2 :: 1.5590 HB3 :: 1.4360 HG :: 1.5360 HD11 :: 0.6100 HD12 :: 0.6100 HD13 :: 0.6100 HD21 :: 0.6000 HD22 :: 0.6000 HD23 :: 0.6000 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 :: 121.6106 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 0.65 C 0.34 HN Overlap>> 1.L85 1.L85 C Shift Assignments>> C :: 178.1346 CA :: 60.4789 CB :: 39.7903 CG1 :: 26.8000 CG2 :: 17.7000 CD1 :: 13.4500 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 :: 8.3650 HA :: 4.5420 HB :: 2.0280 HG12 :: 1.3310 HG21 :: 1.0190 HG22 :: 1.0190 HG23 :: 1.0190 HD11 :: 0.9070 HD12 :: 0.9070 HD13 :: 0.9070 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 :: 116.4906 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 C 0.21 F 0.2 I 0.1 E 0.09 N 0.03 D 0.02 M 0.02 L 0.01 C Shift Assignments>> C :: 177.1932 CA :: 57.5093 CB :: 37.9957 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 :: 9.0298 HA :: 4.2860 HB2 :: 2.8680 HB3 :: 2.7760 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 :: 123.6239 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 0.32 Q 0.25 K 0.23 E 0.08 R 0.05 I 0.03 M 0.01 C Shift Assignments>> C :: 178.1566 CA :: 58.7537 CB :: 28.4339 CG :: 34.0650 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 :: 8.8116 HA :: 4.1690 HB2 :: 2.0580 HG2 :: 2.4010 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 :: 118.4524 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 0.5 I 0.3 E 0.16 C Shift Assignments>> C :: 178.6088 CA :: 59.2705 CB :: 29.7140 CG :: 38.1450 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 :: 7.3094 HA :: 4.0740 HB2 :: 2.3700 HB3 :: 2.0800 HG2 :: 2.2930 HG3 :: 2.2500 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 :: 118.5224 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 :: 176.2270 CA :: 64.0159 CB :: 26.3471 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.8564 HA :: 3.8240 HB2 :: 3.1430 HB3 :: 2.7100 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 :: 117.4224 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 0.36 E 0.32 I 0.21 K 0.06 Q 0.02 C Shift Assignments>> C :: 179.2311 CA :: 59.5834 CB :: 29.2115 CG :: 36.3850 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 :: 8.0611 HA :: 3.8750 HB2 :: 2.0070 HB3 :: 2.2080 HG2 :: 2.2660 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 :: 117.5898 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 0.38 E 0.34 I 0.16 K 0.05 Q 0.02 M 0.01 C Shift Assignments>> C :: 179.0346 CA :: 59.6504 CB :: 29.6805 CG :: 36.2860 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 :: 7.9900 HA :: 4.0160 HB2 :: 2.1370 HB3 :: 2.0180 HG2 :: 2.3900 HG3 :: 2.1240 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 :: 121.0610 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 HN Overlap>> 1.T80 1.T80 C Shift Assignments>> C :: 178.4918 CA :: 66.3532 CB :: 38.5031 CG2 :: 17.6300 CD1 :: 13.8500 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 :: 8.3685 HA :: 3.3840 HB :: 1.8620 HG12 :: 1.0630 HG21 :: 0.6860 HG22 :: 0.6860 HG23 :: 0.6860 HD11 :: 0.7720 HD12 :: 0.7720 HD13 :: 0.7720 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 :: 119.3904 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 0.56 C 0.43 C Shift Assignments>> C :: 179.8268 CA :: 58.8033 CB :: 41.1085 CD1 :: 24.8590 CD2 :: 24.8590 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 :: 8.1072 HA :: 3.8840 HB2 :: 1.8790 HB3 :: 1.4750 HG :: 1.7990 HD11 :: 0.8130 HD12 :: 0.8130 HD13 :: 0.8130 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 :: 120.3747 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 0.38 Q 0.22 K 0.2 R 0.1 E 0.03 I 0.02 M 0.01 C Shift Assignments>> C :: 179.7914 CA :: 59.1934 CB :: 27.8225 CG :: 33.6360 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 :: 8.2470 HA :: 4.0860 HB2 :: 2.2030 HG2 :: 2.4070 HG3 :: 2.3400 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 :: 121.4111 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 0.88 C 0.1 C Shift Assignments>> C :: 178.8450 CA :: 65.3674 CB :: 38.1608 CG2 :: 17.9350 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 :: 8.5269 HA :: 3.6540 HB :: 1.9000 HG12 :: 1.2300 HG13 :: 1.0680 HG21 :: 0.7950 HG22 :: 0.7950 HG23 :: 0.7950 HD11 :: 0.7860 HD12 :: 0.7860 HD13 :: 0.7860 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 :: 122.8806 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 :: 176.9970 CA :: 63.8894 CB :: 27.1019 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.5410 HA :: 4.1400 HB2 :: 3.2420 HB3 :: 2.8580 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 :: 118.6130 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 :: 175.1261 CA :: 60.7797 CB :: 63.7283 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.6427 HA :: 4.2430 HB2 :: 3.9880 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 :: 111.6038 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 0.92 C 0.07 C Shift Assignments>> C :: 175.8521 CA :: 63.2861 CB :: 70.5418 CG2 :: 22.0390 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 :: 7.8820 HA :: 4.3890 HB :: 4.1390 HG21 :: 1.2570 HG22 :: 1.2570 HG23 :: 1.2570 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 :: 110.8847 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 0.46 C 0.37 R 0.14 G 0.01 C Shift Assignments>> C :: 177.4049 CA :: 55.9055 CB :: 34.5480 CG :: 25.1900 CD :: 28.7270 CE :: 42.2850 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 :: 8.8973 HA :: 4.5560 HB2 :: 1.8600 HB3 :: 1.7480 HG2 :: 1.4270 HG3 :: 1.2300 HD2 :: 1.5740 HD3 :: 1.5220 HE2 :: 2.9650 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 :: 121.4241 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 0.58 L 0.21 R 0.09 C 0.04 F 0.02 D 0.02 Y 0.01 C Shift Assignments>> C :: 174.3558 CA :: 44.6363 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.5363 HA2 :: 4.7070 HA3 :: 4.0170 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.0966 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 0.64 M 0.33 A 0.02 C Shift Assignments>> C :: 178.3138 CA :: 58.2296 CB :: 32.3804 CG :: 33.5130 CE :: 18.4500 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 :: 8.5960 HA :: 4.3100 HB2 :: 2.2730 HB3 :: 2.0250 HG2 :: 2.8870 HG3 :: 2.8500 HE1 :: 2.0790 HE2 :: 2.0790 HE3 :: 2.0790 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 :: 116.6569 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 :: 178.4092 CA :: 59.7372 CB :: 32.3395 CG :: 31.9980 CE :: 16.9700 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 :: 8.3398 HA :: 4.3240 HB2 :: 2.1200 HB3 :: 1.9010 HG2 :: 2.6500 HG3 :: 2.5910 HE1 :: 2.0750 HE2 :: 2.0750 HE3 :: 2.0750 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 :: 118.7416 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 0.52 M 0.42 C 0.02 I 0.02 C Shift Assignments>> C :: 182.1162 CA :: 54.6088 CB :: 18.3355 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.0276 HA :: 4.1810 HB1 :: 1.2550 HB2 :: 1.2550 HB3 :: 1.2550 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.0822 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 0.56 P 0.16 C 0.1 A 0.08 N 0.02 L 0.02 C Shift Assignments>> C :: 174.9626 CA :: 47.9276 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.3156 HA2 :: 4.3530 HA3 :: 3.5600 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.3960 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 0.56 A 0.33 I 0.05 C 0.03 C Shift Assignments>> C :: 179.2194 CA :: 55.6266 CB :: 18.3205 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.9842 HA :: 3.8940 HB1 :: 1.6090 HB2 :: 1.6090 HB3 :: 1.6090 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.5257 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 :: 178.8283 CA :: 60.1945 CB :: 29.7997 CG :: 37.4260 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 :: 8.3009 HA :: 3.7900 HB2 :: 2.1240 HG2 :: 2.4170 HG3 :: 2.0900 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 :: 118.1840 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 0.37 K 0.31 R 0.3 C Shift Assignments>> C :: 177.8157 CA :: 56.7498 CB :: 30.2565 CG :: 24.9880 CD :: 27.8930 CE :: 41.9400 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 :: 7.5991 HA :: 4.2150 HB2 :: 2.0750 HB3 :: 1.8500 HG2 :: 1.2260 HD2 :: 1.7500 HD3 :: 1.5630 HE2 :: 2.7400 HE3 :: 2.5300 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 :: 120.2047 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 0.48 C 0.47 R 0.03 HN Overlap>> 1.M4 1.M4 C Shift Assignments>> C :: 177.4104 CA :: 58.5109 CB :: 41.2711 CG :: 26.9840 CD1 :: 26.2720 CD2 :: 23.7310 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 :: 8.2912 HA :: 3.9060 HB2 :: 1.3300 HB3 :: 1.8020 HG :: 1.4900 HD11 :: 0.7820 HD12 :: 0.7820 HD13 :: 0.7820 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 :: 121.6215 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 :: 176.4866 CA :: 67.4817 CB :: 30.7990 CG1 :: 20.8000 CG2 :: 24.0000 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 :: 7.9141 HA :: 2.8550 HB :: 2.0080 HG11 :: 0.5770 HG12 :: 0.5770 HG13 :: 0.5770 HG21 :: 0.2500 HG22 :: 0.2500 HG23 :: 0.2500 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 :: 118.7423 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 0.16 K 0.07 Q 0.04 M 0.01 C Shift Assignments>> C :: 179.3996 CA :: 59.8653 CB :: 29.5398 CG :: 36.0040 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 :: 7.4070 HA :: 3.6930 HB2 :: 2.1950 HG2 :: 2.3730 HG3 :: 2.0840 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 :: 118.4567 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 0.47 I 0.37 C 0.1 W 0.01 C Shift Assignments>> C :: 177.7356 CA :: 63.2832 CB :: 27.2352 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.9972 HA :: 3.8880 HB2 :: 2.7740 HB3 :: 2.6800 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 :: 115.8867 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 0.53 L 0.46 C Shift Assignments>> C :: 178.4733 CA :: 57.3740 CB :: 39.7320 CG :: 25.5180 CD1 :: 25.5180 CD2 :: 25.5180 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 :: 8.0233 HA :: 3.1910 HB2 :: 1.0650 HB3 :: -0.5400(S) HG :: 1.3690 HD11 :: 0.3440 HD12 :: 0.3440 HD13 :: 0.3440 HD21 :: 0.3440 HD22 :: 0.3440 HD23 :: 0.3440 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 :: 121.3915 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 0.52 C 0.43 R 0.03 C Shift Assignments>> C :: 178.2016 CA :: 57.7581 CB :: 41.5745 CG :: 26.2370 CD1 :: 24.6140 CD2 :: 26.2370 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 :: 8.2198 HA :: 3.7880 HB2 :: 1.8180 HB3 :: 1.3650 HG :: 1.7960 HD11 :: 0.9780 HD12 :: 0.9780 HD13 :: 0.9780 HD21 :: 0.7360 HD22 :: 0.7360 HD23 :: 0.7360 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 :: 116.9166 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 0.49 C 0.35 G 0.09 K 0.05 C Shift Assignments>> C :: 176.2882 CA :: 55.6222 CB :: 31.1741 CG :: 27.3180 CD :: 43.5750 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 :: 6.9528 HA :: 4.3730 HB2 :: 1.8280 HB3 :: 1.7620 HG2 :: 1.7220 HG3 :: 1.6870 HD2 :: 3.1400 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 :: 113.5972 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 :: 176.2339 CA :: 59.2428 CB :: 63.7152 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 6.9876 HA :: 4.2160 HB2 :: 3.8460 HB3 :: 3.6940 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 :: 114.5946 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 0.2 N 0.16 K 0.07 F 0.06 C 0.05 Y 0.04 R 0.01 C Shift Assignments>> C :: 176.0718 CA :: 53.1785 CB :: 41.1248 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 :: 8.7868 HA :: 4.8360 HB2 :: 2.8800 HB3 :: 2.7430 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 :: 127.3798 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>> K 0.55 C 0.44 HN Overlap>> 1.K9 1.K9 C Shift Assignments>> C :: 176.8074 CA :: 55.6381 CB :: 31.2760 CG :: 24.7470 CD :: 28.6790 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 :: 8.4190 HA :: 4.4470 HB2 :: 2.1240 HG2 :: 1.6500 HG3 :: 1.5810 HD2 :: 1.7620 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 :: 121.5898 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 0.37 C 0.37 I 0.12 K 0.06 Q 0.03 M 0.02 C Shift Assignments>> C :: 175.2504 CA :: 58.8619 CB :: 29.6738 CG :: 36.3600 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 :: 8.7969 HA :: 3.9790 HB2 :: 2.0930 HB3 :: 2.0930 HG2 :: 2.3370 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 :: 124.0792 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 0.62 D 0.13 C 0.09 Y 0.05 F 0.04 L 0.02 C Shift Assignments>> C :: 177.3701 CA :: 52.3518 CB :: 38.4760 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 :: 8.2628 HA :: 4.8520 HB2 :: 2.9460 HB3 :: 2.8070 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 :: 111.9481 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 0.8 W 0.14 H 0.05 C Shift Assignments>> CA :: 62.4874 CB :: 28.9488 CD1 :: 130.3896 CZ2 :: 113.5937 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 :: 8.2042 HA :: 4.5860 HB2 :: 3.2790 HB3 :: 3.6310 HD1 :: 7.9747 HE1 :: 10.4592 HE3 :: 7.2800 HZ2 :: 7.2102 HH2 :: 7.0110 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 :: 123.6468 NE1 :: 133.2935 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 0.65 C 0.33 G 0.01 C Shift Assignments>> C :: 179.7264 CA :: 66.9186 CB :: 30.5839 CD :: 49.6300 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 :: 4.0470 HB2 :: 0.9500 HB3 :: 0.8800 HG2 :: -0.5800(A) HD2 :: 2.9100 HD3 :: 2.2300(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 0.44 K 0.42 R 0.12 C Shift Assignments>> C :: 177.8808 CA :: 58.9240 CB :: 32.3199 CG :: 25.2080 CD :: 29.0890 CE :: 42.2860 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 :: 7.5318 HA :: 4.0170 HB2 :: 1.8450 HG2 :: 1.3940 HD2 :: 1.6570 HE2 :: 2.9160 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 :: 118.3387 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.T80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.95 C 0.04 HN Overlap>> 1.I49 1.I49 C Shift Assignments>> C :: 177.0279 CA :: 67.2410 CB :: 68.1550 CG2 :: 22.5450 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 :: 8.4617 HA :: 3.8770 HB :: 4.1900 HG21 :: 1.3140 HG22 :: 1.3140 HG23 :: 1.3140 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 :: 119.4323 Ave N Shift Values>> N :: 115.42(4.75) 1.L81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.53 C 0.44 R 0.01 C Shift Assignments>> C :: 177.2524 CA :: 58.3643 CB :: 41.6287 CG :: 27.3120 CD1 :: 24.6550 CD2 :: 23.2390 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 :: 9.0804 HA :: 4.0800 HB2 :: 2.1960 HB3 :: 1.4940 HG :: 1.1840 HD11 :: 0.1830 HD12 :: 0.1830 HD13 :: 0.1830 HD21 :: 0.7620 HD22 :: 0.7620 HD23 :: 0.7620 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 :: 121.5698 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 0.55 K 0.44 C Shift Assignments>> C :: 177.3907 CA :: 59.2823 CB :: 32.9051 CG :: 23.9820 CD :: 29.0890 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 :: 7.7775 HA :: 4.1780 HB2 :: 2.5270 HB3 :: 2.0740 HG2 :: 1.5190 HG3 :: 1.6100 HD2 :: 1.5780 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 :: 118.4495 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 0.54 C 0.43 R 0.01 HN Overlap>> 1.N90 1.N90 C Shift Assignments>> C :: 179.9340 CA :: 58.3004 CB :: 41.5540 CG :: 27.1080 CD1 :: 24.9610 CD2 :: 23.4170 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 :: 8.3609 HA :: 4.0760 HB2 :: 1.9160 HB3 :: 1.6160 HG :: 1.8040 HD11 :: 0.9280 HD12 :: 0.9280 HD13 :: 0.9280 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 :: 117.6530 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 0.51 M 0.38 C 0.04 I 0.02 V 0.01 L 0.01 C Shift Assignments>> C :: 179.7076 CA :: 55.2162 CB :: 18.9996 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.0794 HA :: 4.1450 HB1 :: 1.5390 HB2 :: 1.5390 HB3 :: 1.5390 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.6734 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>> C 0.51 R 0.29 L 0.17 HN Overlap>> 1.I42 1.I42 C Shift Assignments>> C :: 179.5631 CA :: 57.5250 CB :: 42.0650 CG :: 26.4920 CD1 :: 28.2690 CD2 :: 22.6640 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 :: 8.3683 HA :: 3.9630 HB2 :: 2.3260 HB3 :: 1.4500 HG :: 2.1490 HD11 :: 0.8890 HD12 :: 0.8890 HD13 :: 0.8890 HD21 :: 0.7000 HD22 :: 0.7000 HD23 :: 0.7000 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 :: 116.5311 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 0.45 E 0.34 I 0.14 M 0.03 K 0.01 C Shift Assignments>> C :: 180.3621 CA :: 58.9463 CB :: 30.2353 CG :: 37.2030 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 :: 8.4634 HA :: 4.1170 HB2 :: 2.1990 HB3 :: 2.3120 HG2 :: 2.5190 HG3 :: 2.1120 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 :: 118.3701 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 0.49 K 0.42 R 0.06 G 0.01 HN Overlap>> 1.I7 1.I7 C Shift Assignments>> C :: 178.1406 CA :: 59.6978 CB :: 32.4831 CG :: 24.6390 CD :: 29.6360 CE :: 42.3700 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 :: 8.2264 HA :: 4.0490 HB2 :: 2.0090 HG2 :: 1.4460 HD2 :: 1.5920 HE2 :: 2.9500 HE3 :: 3.1230 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 :: 122.2140 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>> E 0.27 C 0.24 Q 0.21 K 0.18 M 0.05 C Shift Assignments>> C :: 175.4044 CA :: 55.1014 CB :: 29.3324 CG :: 35.2880 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 :: 7.4260 HA :: 4.3840 HB2 :: 2.2940 HB3 :: 1.8570 HG2 :: 2.4950 HG3 :: 2.3930 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 :: 114.2551 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 0.09 K 0.02 C Shift Assignments>> C :: 175.6576 CA :: 56.7683 CB :: 26.8279 CG :: 27.1700 CD :: 43.5000 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 :: 7.8961 HA :: 3.9050 HB2 :: 2.0240 HB3 :: 1.9120 HG2 :: 1.6090 HD2 :: 3.2370 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 :: 118.2635 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>> D 0.31 L 0.24 K 0.13 N 0.08 F 0.07 Y 0.05 C 0.05 R 0.02 HN Overlap>> 1.L83 1.L83 C Shift Assignments>> C :: 178.1684 CA :: 53.9786 CB :: 41.5006 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 :: 8.2877 HA :: 4.6630 HB2 :: 2.7620 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 :: 117.6333 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 0.42 K 0.41 R 0.15 C Shift Assignments>> C :: 178.3313 CA :: 58.6858 CB :: 32.3632 CG :: 25.3390 CD :: 28.6790 CE :: 42.1650 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 :: 9.2780 HA :: 4.1610 HB2 :: 1.8560 HG2 :: 1.5750 HD2 :: 1.7100 HE2 :: 3.0130 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 :: 129.4110 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 0.39 C 0.17 C Shift Assignments>> C :: 176.5627 CA :: 61.0499 CB :: 39.6671 CD1 :: 132.3857 CE1 :: 130.6090 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 :: 9.7527 HA :: 4.1010 HB2 :: 2.8580 HB3 :: 2.7170 HD1 :: 7.0191 HE1 :: 7.2620 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 :: 121.7112 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 :: 176.5207 CA :: 61.8757 CB :: 63.6531 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.3564 HA :: 4.0000 HB2 :: 4.0000 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 :: 110.6228 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 0.37 C 0.35 I 0.09 K 0.08 Q 0.05 M 0.03 C Shift Assignments>> C :: 177.2179 CA :: 58.4471 CB :: 29.6216 CG :: 36.1180 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 :: 7.4080 HA :: 3.9570 HB2 :: 1.9900 HG2 :: 2.3000 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 :: 114.7274 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 0.57 C 0.21 A 0.1 R 0.08 G 0.01 C Shift Assignments>> C :: 175.9499 CA :: 54.2990 CB :: 42.4223 CG :: 27.2480 CD1 :: 25.6540 CD2 :: 22.3760 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 :: 7.2088 HA :: 4.2040 HB2 :: 1.4500 HB3 :: 1.1070 HG :: 1.4610 HD11 :: 0.8190 HD12 :: 0.8190 HD13 :: 0.8190 HD21 :: 0.7730 HD22 :: 0.7730 HD23 :: 0.7730 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 :: 115.2912 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>> W 0.5 C 0.49 C Shift Assignments>> C :: 172.6184 CA :: 54.5969 CB :: 29.8756 CD1 :: 125.2022 CZ2 :: 114.7253 CZ3 :: 123.7979 CH2 :: 125.0500 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 :: 7.2985 HA :: 4.6820 HB2 :: 3.2700 HB3 :: 2.7260 HD1 :: 6.8383 HE1 :: 9.9236 HE3 :: 7.3220 HZ2 :: 7.0200 HZ3 :: 7.2058 HH2 :: 7.8330 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 :: 121.7788 NE1 :: 125.9624 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 0.58 C 0.41 C Shift Assignments>> C :: 174.7441 CA :: 59.9608 CB :: 37.5890 CG1 :: 27.1000 CG2 :: 17.4040 CD1 :: 11.6680 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 :: 6.6451 HA :: 3.9810 HB :: 1.6250 HG12 :: 1.2300 HG13 :: 1.0400 HG21 :: 0.7120 HG22 :: 0.7120 HG23 :: 0.7120 HD11 :: 0.6800 HD12 :: 0.6800 HD13 :: 0.6800 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 :: 125.9926 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 :: 175.2602 CA :: 60.2012 CB :: 33.7034 CG1 :: 20.8360 CG2 :: 20.1420 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 :: 7.8608 HA :: 4.2090 HB :: 1.6730 HG11 :: 0.3260 HG12 :: 0.3260 HG13 :: 0.3260 HG21 :: 0.3090 HG22 :: 0.3090 HG23 :: 0.3090 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 :: 123.3690 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 0.34 M 0.13 Q 0.05 K 0.04 I 0.01 C Shift Assignments>> C :: 175.1367 CA :: 56.5792 CB :: 30.5884 CG :: 36.1980 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 :: 7.9349 HA :: 4.2250 HB2 :: 1.9920 HB3 :: 1.8470 HG2 :: 2.1810 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 :: 124.5758 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 0.46 K 0.43 R 0.09 C Shift Assignments>> CA :: 58.1788 CB :: 33.4984 CE :: 41.9000 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 :: 7.9287 HA :: 4.2620 HB2 :: 1.6950 HB3 :: 1.6520 HG2 :: 1.3230 HE2 :: 2.9460 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 :: 127.1390 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: 448 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 667 #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 = -0.4500(S), Expected = 1.19, Std = 0.4100, ChiSquare = 6.3342e-05 1.L69 HB3 = -0.5400(S), Expected = 1.52, Std = 0.3600, ChiSquare = 1.0514e-08 1.P78 HG2 = -0.5800(A), Expected = 1.93, Std = 0.3100, ChiSquare = 5.6436e-16 1.P78 HD3 = 2.2300(S), Expected = 3.61, Std = 0.3900, ChiSquare = 4.0247e-04