Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.M1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> M 0.44 C 0.35 A 0.19 C Shift Assignments>> C :: 171.0060 CA :: 55.0880 CB :: 33.8470 CG :: 30.4600 CE :: 16.9800 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> HA :: 4.1390 HB2 :: 2.0550 HB3 :: 2.1320 HG2 :: 2.3250 HE1 :: 1.8970 HE2 :: 1.8970 HE3 :: 1.8970 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) 1.I2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.57 C 0.42 C Shift Assignments>> C :: 175.7417 CA :: 59.6130 CB :: 38.7690 CG1 :: 27.4110 CG2 :: 18.1890 CD1 :: 11.7590 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 :: 8.7200 HA :: 4.7940 HB :: 1.7220 HG12 :: 1.4970 HG13 :: 1.1460 HG21 :: 0.6180 HG22 :: 0.6180 HG23 :: 0.6180 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 :: 124.5210 Ave N Shift Values>> N :: 121.46(4.28) 1.V3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.55 V 0.43 C Shift Assignments>> C :: 173.4854 CA :: 59.4450 CB :: 34.2960 CG1 :: 21.5000 CG2 :: 20.4740 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.7710 HA :: 4.3910 HB :: 1.8480 HG11 :: 0.6890 HG12 :: 0.6890 HG13 :: 0.6890 HG21 :: 0.6890 HG22 :: 0.6890 HG23 :: 0.6890 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 :: 123.8720 Ave N Shift Values>> N :: 121.14(4.54) 1.F4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.69 C 0.3 HN Overlap>> 1.N8 1.N8 C Shift Assignments>> C :: 174.1191 CA :: 58.2810 CB :: 40.2670 CD1 :: 131.4300 CE1 :: 131.1270 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 :: 9.0650 HA :: 4.6200 HB2 :: 2.9100 HD1 :: 6.9700 HE1 :: 7.1900 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 :: 126.2540 Ave N Shift Values>> N :: 120.45(4.18) 1.V5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 V 0.46 C Shift Assignments>> C :: 174.5123 CA :: 59.4060 CB :: 33.9870 CG1 :: 21.4190 CG2 :: 21.4190 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.2260 HA :: 4.7940 HB :: 1.2700 HG11 :: 0.4570 HG12 :: 0.4570 HG13 :: 0.4570 HG21 :: 0.5820 HG22 :: 0.5820 HG23 :: 0.5820 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 :: 123.1650 Ave N Shift Values>> N :: 121.14(4.54) 1.R6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.46 C 0.36 G 0.11 K 0.04 C Shift Assignments>> C :: 174.5313 CA :: 54.9100 CB :: 32.5290 CG :: 27.0360 CD :: 43.5850 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 :: 8.3730 HA :: 5.0100 HB2 :: 1.3550 HB3 :: 1.5440 HG2 :: 1.4800 HD2 :: 2.9570 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 :: 122.4280 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.F7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.77 C 0.22 C Shift Assignments>> C :: 174.9323 CA :: 55.8440 CB :: 41.3910 CD1 :: 131.9770 CE1 :: 131.4780 CZ :: 129.6970 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 :: 9.1320 HA :: 5.4890 HB2 :: 2.7190 HB3 :: 3.1580 HD1 :: 7.1200 HE1 :: 7.2370 HZ :: 7.1770 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 :: 127.8730 Ave N Shift Values>> N :: 120.45(4.18) 1.N8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.33 C 0.23 E 0.17 M 0.08 F 0.08 D 0.03 K 0.01 I 0.01 L 0.01 HN Overlap>> 1.F4 1.F4 C Shift Assignments>> CA :: 54.4980 CB :: 37.0610 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 :: 9.1250 HA :: 4.2700 HB2 :: 2.4430 HB3 :: 2.9450 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 :: 126.2150 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.S9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> C :: 174.6714 CA :: 59.4000 CB :: 63.1020 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> HA :: 4.2120 HB2 :: 4.0400 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) 1.S10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.98 T 0.01 C Shift Assignments>> CA :: 59.1250 CB :: 65.0000 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.3080 HA :: 4.5780 HB2 :: 4.1130 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 :: 116.1360 Ave N Shift Values>> N :: 116.28(3.52) 1.H11 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> H 0.33 C 0.33 W 0.32 C Shift Assignments>> C :: 175.7495 CA :: 56.6800 CB :: 32.0030 CD2 :: 119.7120 CE1 :: 138.9200 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.1690 HA :: 4.8630 HB2 :: 3.2650 HB3 :: 3.3200 HD2 :: 7.2200 HE1 :: 7.8960 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 119.7690 ND1 :: 230.7335(A) NE2 :: 179.0560 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.G12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.86 L 0.08 C 0.02 C Shift Assignments>> C :: 173.0782 CA :: 45.4790 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.7720 HA2 :: 3.5860 HA3 :: 4.8500 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.6280 Ave N Shift Values>> N :: 109.67(3.87) 1.F13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.66 F 0.33 C Shift Assignments>> CA :: 54.0280 CB :: 38.6260 CD1 :: 133.8300 CE1 :: 129.6400 CZ :: 127.5700 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 :: 8.3910 HA :: 5.1000 HB2 :: 3.2350 HB3 :: 3.0000 HD1 :: 6.9400 HE1 :: 6.9250 HZ :: 6.8000 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 :: 120.0920 Ave N Shift Values>> N :: 120.45(4.18) 1.P14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.55 C 0.44 C Shift Assignments>> C :: 177.2480 CA :: 61.6490 CB :: 32.6710 CG :: 26.7840 CD :: 50.3560 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 :: 4.9120 HB2 :: 1.7590 HB3 :: 1.8790 HG2 :: 2.1920 HD2 :: 3.8450 HD3 :: 3.9700 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.V15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.51 C 0.48 C Shift Assignments>> C :: 173.6312 CA :: 61.1970 CB :: 35.2860 CG1 :: 21.8730 CG2 :: 21.9000 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 9.0530 HA :: 4.2820 HB :: 1.8390 HG11 :: 0.8450 HG12 :: 0.8450 HG13 :: 0.8450 HG21 :: 0.8450 HG22 :: 0.8450 HG23 :: 0.8450 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 119.9540 Ave N Shift Values>> N :: 121.14(4.54) 1.E16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.42 C 0.33 M 0.13 Q 0.04 K 0.04 I 0.01 C Shift Assignments>> C :: 175.9037 CA :: 55.5000 CB :: 30.4610 CG :: 36.4000 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 :: 8.3620 HA :: 5.0440 HB2 :: 1.9540 HB3 :: 1.7940 HG2 :: 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 :: 126.4180 Ave N Shift Values>> N :: 120.67(3.48) 1.V17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.85 V 0.12 A 0.01 I 0.01 C Shift Assignments>> C :: 173.9201 CA :: 58.7690 CB :: 35.6080 CG1 :: 22.9000 CG2 :: 19.1000 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.7640 HA :: 4.7210 HB :: 2.3290 HG11 :: 0.8550 HG12 :: 0.8550 HG13 :: 0.8550 HG21 :: 0.6860 HG22 :: 0.6860 HG23 :: 0.6860 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 :: 118.3310 Ave N Shift Values>> N :: 121.14(4.54) 1.D18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.34 R 0.22 D 0.2 G 0.07 K 0.04 C 0.04 F 0.03 N 0.02 C Shift Assignments>> C :: 177.5003 CA :: 53.2210 CB :: 43.2040 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 :: 8.6230 HA :: 4.9520 HB2 :: 2.8390 HB3 :: 2.6970 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 :: 120.8090 Ave N Shift Values>> N :: 120.65(3.86) 1.S19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.5215 CA :: 62.0890 CB :: 63.3140 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.7540 HA :: 3.9750 HB2 :: 3.8870 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 :: 115.9110 Ave N Shift Values>> N :: 116.28(3.52) 1.D20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.37 N 0.25 L 0.17 F 0.08 C 0.06 K 0.03 C Shift Assignments>> C :: 175.9123 CA :: 53.2720 CB :: 40.5960 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 :: 8.0850 HA :: 4.7400 HB2 :: 2.7270 HB3 :: 2.7800 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 115.6290 Ave N Shift Values>> N :: 120.65(3.86) 1.T21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.95 C 0.04 C Shift Assignments>> C :: 173.9567 CA :: 64.5780 CB :: 69.8140 CG2 :: 21.8000 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 :: 7.6180 HA :: 4.2000 HB :: 4.1110 HG21 :: 1.4120 HG22 :: 1.4120 HG23 :: 1.4120 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 :: 119.1650 Ave N Shift Values>> N :: 115.42(4.75) 1.S22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.96 T 0.03 C Shift Assignments>> C :: 175.5415 CA :: 57.0130 CB :: 65.9930 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.9830 HA :: 5.1940 HB2 :: 4.1120 HB3 :: 4.6490 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 :: 123.3020 Ave N Shift Values>> N :: 116.28(3.52) 1.I23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.95 I 0.03 C Shift Assignments>> C :: 178.7184 CA :: 61.6390 CB :: 33.8830 CG1 :: 27.5000 CG2 :: 17.7000 CD1 :: 8.8240 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 :: 8.8490 HA :: 3.8370 HB :: 2.7090 HG12 :: 1.7340 HG13 :: 1.4060 HG21 :: 0.8140 HG22 :: 0.8140 HG23 :: 0.8140 HD11 :: 0.6640 HD12 :: 0.6640 HD13 :: 0.6640 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 :: 122.8050 Ave N Shift Values>> N :: 121.46(4.28) 1.F24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.68 C 0.31 C Shift Assignments>> C :: 176.9780 CA :: 62.7780 CB :: 39.4770 CD1 :: 131.5710 CE1 :: 131.4780 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 :: 8.9640 HA :: 3.9800 HB2 :: 2.9630 HB3 :: 3.0780 HD1 :: 7.0690 HE1 :: 7.2400 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 :: 120.9790 Ave N Shift Values>> N :: 120.45(4.18) 1.Q25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.21 K 0.17 Q 0.16 I 0.08 R 0.01 M 0.01 C Shift Assignments>> C :: 179.1192 CA :: 59.1480 CB :: 28.8460 CG :: 35.0000 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 :: 8.0720 HA :: 4.0200 HB2 :: 1.6700 HG2 :: 2.5450 HG3 :: 1.9290 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 :: 118.9530 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.53 C 0.43 R 0.03 C Shift Assignments>> C :: 178.1047 CA :: 58.4970 CB :: 41.6130 CG :: 26.7200 CD1 :: 25.8500 CD2 :: 23.8080 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 :: 8.2630 HA :: 3.9870 HB2 :: 1.3410 HB3 :: 2.2420 HG :: 1.5200 HD11 :: 0.7540 HD12 :: 0.7540 HD13 :: 0.7540 HD21 :: 0.7420 HD22 :: 0.7420 HD23 :: 0.7420 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 122.0560 Ave N Shift Values>> N :: 121.86(3.9) 1.K27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.57 R 0.29 G 0.11 K 0.01 HN Overlap>> 1.Q57 1.Q57 C Shift Assignments>> CA :: 60.9570 CB :: 32.4730 CG :: 27.0780 CD :: 27.0780 CE :: 43.3810 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 :: 8.3510 HA :: 3.5760 HB2 :: 2.0750 HB3 :: 1.6130 HG2 :: 1.6900 HG3 :: 0.9500 HD2 :: 1.7060 HD3 :: 0.9700 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 :: 117.5220 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 I 0.28 E 0.23 K 0.01 M 0.01 C Shift Assignments>> C :: 179.2627 CA :: 60.1690 CB :: 29.9160 CG :: 37.3000 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 :: 7.9520 HA :: 3.8080 HB2 :: 1.8860 HB3 :: 2.0440 HG2 :: 1.9940 HG3 :: 1.7460 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 :: 118.2590 Ave N Shift Values>> N :: 120.67(3.48) 1.V29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.93 C 0.06 C Shift Assignments>> C :: 179.2818 CA :: 66.5110 CB :: 32.0530 CG1 :: 22.1880 CG2 :: 21.2450 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 :: 7.8810 HA :: 3.6630 HB :: 2.2930 HG11 :: 1.1330 HG12 :: 1.1330 HG13 :: 1.1330 HG21 :: 0.9880 HG22 :: 0.9880 HG23 :: 0.9880 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 119.8730 Ave N Shift Values>> N :: 121.14(4.54) 1.V30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.86 C 0.13 C Shift Assignments>> C :: 176.6159 CA :: 66.9450 CB :: 31.4660 CG1 :: 23.6010 CG2 :: 22.2250 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 :: 7.8460 HA :: 3.4100 HB :: 2.0090 HG11 :: 1.0990 HG12 :: 1.0990 HG13 :: 1.0990 HG21 :: 0.8760 HG22 :: 0.8760 HG23 :: 0.8760 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 :: 121.0280 Ave N Shift Values>> N :: 121.14(4.54) 1.A31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.5 A 0.37 I 0.05 C 0.04 V 0.01 C Shift Assignments>> C :: 180.4261 CA :: 55.7070 CB :: 18.6870 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.1560 HA :: 3.8070 HB1 :: 1.5880 HB2 :: 1.5880 HB3 :: 1.5880 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.1410 Ave N Shift Values>> N :: 123.23(3.54) 1.K32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 K 0.44 R 0.1 C Shift Assignments>> C :: 179.0763 CA :: 58.6550 CB :: 32.2840 CG :: 25.2590 CD :: 29.1120 CE :: 41.9890 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 :: 7.7380 HA :: 4.0200 HB2 :: 1.8850 HG2 :: 1.4420 HG3 :: 1.5650 HD2 :: 1.6700 HE2 :: 2.9530 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 :: 116.6700 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.R33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.45 C 0.44 G 0.05 K 0.03 C Shift Assignments>> C :: 178.0401 CA :: 58.6250 CB :: 30.4250 CG :: 26.9540 CD :: 43.2660 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 :: 7.4730 HA :: 3.9230 HB2 :: 1.7400 HG2 :: 1.4050 HD2 :: 2.6600 HD3 :: 2.4180 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 :: 119.1250 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.Q34 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> Q 0.34 C 0.22 K 0.21 M 0.15 E 0.04 R 0.01 C Shift Assignments>> C :: 176.2521 CA :: 54.4020 CB :: 29.9890 CG :: 33.6550 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 :: 8.0970 HA :: 4.0640 HB2 :: 1.3470 HB3 :: 1.8040 HG2 :: 1.7910 HG3 :: 0.8000(S) HE21 :: 6.3250 HE22 :: 6.4710 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 :: 112.5320 NE2 :: 107.7580 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.G35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 C 0.05 L 0.05 C Shift Assignments>> C :: 174.4830 CA :: 46.9120 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.0190 HA2 :: 3.8920 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.2020 Ave N Shift Values>> N :: 109.67(3.87) 1.V36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.73 V 0.21 A 0.05 C Shift Assignments>> CA :: 57.7160 CB :: 33.9060 CG1 :: 19.6320 CG2 :: 21.2600 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 :: 7.5780 HA :: 4.8270 HB :: 2.0150 HG11 :: 0.7580 HG12 :: 0.7580 HG13 :: 0.7580 HG21 :: 0.9330 HG22 :: 0.9330 HG23 :: 0.9330 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 :: 114.3080 Ave N Shift Values>> N :: 121.14(4.54) 1.P37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.63 C 0.36 C Shift Assignments>> C :: 178.5180 CA :: 62.6110 CB :: 32.4720 CG :: 28.2440 CD :: 50.9370 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 :: 4.4080 HB2 :: 2.3970 HB3 :: 1.9120 HG2 :: 1.9190 HG3 :: 2.0400 HD2 :: 3.8010 HD3 :: 3.3730 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.A38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.49 A 0.39 I 0.04 C 0.04 V 0.01 C Shift Assignments>> C :: 179.4687 CA :: 55.5090 CB :: 18.6190 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.8550 HA :: 3.7000 HB1 :: 1.1990 HB2 :: 1.1990 HB3 :: 1.1990 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.3140 Ave N Shift Values>> N :: 123.23(3.54) 1.D39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.3 F 0.2 N 0.17 L 0.17 C 0.11 K 0.02 I 0.01 C Shift Assignments>> C :: 177.1312 CA :: 55.3240 CB :: 40.0120 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 :: 8.4770 HA :: 4.4990 HB2 :: 2.8460 HB3 :: 2.7220 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 :: 113.1680 Ave N Shift Values>> N :: 120.65(3.86) 1.Q40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.32 K 0.26 C 0.22 E 0.09 M 0.05 R 0.02 C Shift Assignments>> C :: 174.8888 CA :: 55.4000 CB :: 29.2860 CG :: 34.0910 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 :: 7.6170 HA :: 4.3880 HB2 :: 1.9080 HB3 :: 2.5260 HG2 :: 2.3760 HG3 :: 2.5260 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 116.6920 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.52 C 0.2 R 0.15 G 0.07 A 0.04 C Shift Assignments>> C :: 176.6711 CA :: 54.2250 CB :: 43.2470 CG :: 27.5400 CD1 :: 25.9020 CD2 :: 23.1070 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 :: 7.5130 HA :: 5.0880 HB2 :: 1.0700 HB3 :: 1.9400 HG :: 1.4390 HD11 :: 0.8030 HD12 :: 0.8030 HD13 :: 0.8030 HD21 :: 0.7510 HD22 :: 0.7510 HD23 :: 0.7510 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 :: 117.4240 Ave N Shift Values>> N :: 121.86(3.9) 1.R42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.41 C 0.38 G 0.13 K 0.06 C Shift Assignments>> C :: 174.4251 CA :: 54.3470 CB :: 33.2430 CG :: 27.0950 CD :: 43.5020 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 :: 8.9310 HA :: 4.5420 HB2 :: 1.5680 HG2 :: 1.5650 HD2 :: 3.0600 HD3 :: 3.1700 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 120.3630 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.V43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.59 C 0.4 C Shift Assignments>> C :: 173.7677 CA :: 61.5430 CB :: 32.4480 CG1 :: 22.3020 CG2 :: 22.3020 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.7250 HA :: 4.7580 HB :: 1.9530 HG11 :: 0.8770 HG12 :: 0.8770 HG13 :: 0.8770 HG21 :: 0.8460 HG22 :: 0.8460 HG23 :: 0.8460 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 :: 123.1770 Ave N Shift Values>> N :: 121.14(4.54) 1.I44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.56 C 0.43 C Shift Assignments>> C :: 174.8454 CA :: 59.3050 CB :: 40.1310 CG1 :: 27.5480 CG2 :: 17.4910 CD1 :: 12.4090 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 9.3810 HA :: 4.8800 HB :: 1.7920 HG12 :: 1.2700 HG13 :: 0.9800 HG21 :: 0.6500 HG22 :: 0.6500 HG23 :: 0.6500 HD11 :: 0.5900 HD12 :: 0.5900 HD13 :: 0.5900 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 :: 128.7590 Ave N Shift Values>> N :: 121.46(4.28) 1.F45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.49 G 0.27 C 0.22 C Shift Assignments>> C :: 174.6714 CA :: 57.0510 CB :: 43.6440 CD1 :: 132.1080 CE1 :: 132.1610 CZ :: 130.5200 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 :: 9.1760 HA :: 5.0280 HB2 :: 2.9740 HD1 :: 7.3500 HE1 :: 7.3900 HZ :: 7.4200 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 126.4440 Ave N Shift Values>> N :: 120.45(4.18) 1.A46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.6 M 0.38 C 0.01 C Shift Assignments>> C :: 177.5685 CA :: 52.7130 CB :: 16.8640 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.1100 HA :: 3.7970 HB1 :: 1.0160 HB2 :: 1.0160 HB3 :: 1.0160 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 133.0108 Ave N Shift Values>> N :: 123.23(3.54) 1.G47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.86 L 0.08 C 0.02 C Shift Assignments>> C :: 173.7149 CA :: 45.4560 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.4310 HA2 :: 3.4530 HA3 :: 4.0880 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 102.6970 Ave N Shift Values>> N :: 109.67(3.87) 1.K48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.48 C 0.39 R 0.08 G 0.01 C Shift Assignments>> C :: 174.3623 CA :: 54.8310 CB :: 35.2590 CG :: 24.4960 CD :: 29.1510 CE :: 42.3710 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 :: 7.9250 HA :: 4.6700 HB2 :: 1.9090 HB3 :: 1.9490 HG2 :: 1.5000 HD3 :: 1.7950 HE2 :: 3.0910 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 :: 121.5330 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.43 C 0.35 M 0.11 K 0.04 Q 0.03 I 0.01 C Shift Assignments>> C :: 176.8019 CA :: 55.6780 CB :: 30.3890 CG :: 36.6400 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 :: 8.6010 HA :: 5.0440 HB2 :: 1.7720 HB3 :: 1.9560 HG2 :: 2.1130 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.8160 Ave N Shift Values>> N :: 120.67(3.48) 1.L50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 C 0.18 A 0.11 R 0.1 G 0.03 HN Overlap>> 1.R72 1.R72 C Shift Assignments>> C :: 175.6860 CA :: 53.7520 CB :: 42.6670 CG :: 27.0520 CD1 :: 26.1750 CD2 :: 22.4540 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 :: 8.7800 HA :: 4.5970 HB2 :: 1.5930 HB3 :: 1.7260 HG :: 1.9270 HD11 :: 1.0160 HD12 :: 1.0160 HD13 :: 1.0160 HD21 :: 1.1510 HD22 :: 1.1510 HD23 :: 1.1510 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 :: 126.5840 Ave N Shift Values>> N :: 121.86(3.9) 1.R51 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> R 0.5 C 0.35 K 0.08 G 0.05 C Shift Assignments>> C :: 176.8954 CA :: 55.4840 CB :: 31.2470 CG :: 27.2250 CD :: 43.2320 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 :: 5.8290(S) HA :: 3.9170 HB2 :: 1.2270 HB3 :: 0.0790(S) HG2 :: 0.9820 HG3 :: 1.1200 HD2 :: 2.7780 HD3 :: 2.9870 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 :: 122.8040 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.N52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.27 N 0.21 F 0.2 L 0.13 C 0.12 I 0.02 C Shift Assignments>> C :: 175.7294 CA :: 55.2690 CB :: 39.6000 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.3910 HA :: 4.4190 HB2 :: 2.8110 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 :: 117.7540 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.D53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.36 D 0.32 L 0.12 F 0.09 C 0.07 C Shift Assignments>> C :: 177.0004 CA :: 53.5500 CB :: 39.8570 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 :: 8.5110 HA :: 4.6850 HB2 :: 2.7000 HB3 :: 2.8490 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 :: 111.6100 Ave N Shift Values>> N :: 120.65(3.86) 1.W54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.53 C 0.46 C Shift Assignments>> C :: 175.4795 CA :: 55.3370 CB :: 29.8360 CD1 :: 125.4150 CE3 :: 120.1570 CZ2 :: 115.6000 CZ3 :: 122.1680 CH2 :: 125.2520 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 :: 7.6630 HA :: 5.1590 HB2 :: 3.1960 HB3 :: 3.4010 HD1 :: 7.1300 HE1 :: 10.0780 HE3 :: 7.8200 HZ2 :: 7.6000 HZ3 :: 7.3730 HH2 :: 7.4140 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 :: 122.8010 NE1 :: 128.9930 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.T55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.68 C 0.31 C Shift Assignments>> C :: 176.5040 CA :: 59.7950 CB :: 71.8660 CG2 :: 22.0290 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 :: 8.5110 HA :: 5.1380 HB :: 4.4630 HG21 :: 1.1730 HG22 :: 1.1730 HG23 :: 1.1730 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 :: 109.9580 Ave N Shift Values>> N :: 115.42(4.75) 1.V56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.93 C 0.06 C Shift Assignments>> C :: 178.2379 CA :: 66.7680 CB :: 31.7680 CG1 :: 21.8240 CG2 :: 21.8240 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.6250 HA :: 3.4850 HB :: 2.2360 HG11 :: 0.9770 HG12 :: 0.9770 HG13 :: 0.9770 HG21 :: 0.8140 HG22 :: 0.8140 HG23 :: 0.8140 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.2590 Ave N Shift Values>> N :: 121.14(4.54) 1.Q57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.3 K 0.28 Q 0.26 R 0.05 M 0.04 E 0.03 HN Overlap>> 1.K27 1.K27 C Shift Assignments>> C :: 177.8367 CA :: 58.3890 CB :: 28.9930 CG :: 33.3720 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 :: 8.4300 HA :: 4.1770 HB2 :: 2.1850 HB3 :: 1.9680 HG2 :: 2.3150 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 :: 117.5570 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.N58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.44 D 0.17 C 0.14 F 0.13 L 0.05 E 0.02 M 0.01 I 0.01 C Shift Assignments>> C :: 176.3564 CA :: 54.3610 CB :: 38.5510 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 7.8900 HA :: 4.6460 HB2 :: 2.8530 HB3 :: 2.7400 HD21 :: 7.4440 HD22 :: 6.8380 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 :: 117.2560 ND2 :: 112.2530 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.C59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.21 C 0.2 W 0.14 K 0.1 E 0.08 Q 0.07 H 0.06 R 0.06 P 0.01 V 0.01 L 0.01 C Shift Assignments>> C :: 172.9468 CA :: 59.9400 CB :: 28.4810 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.6100 HA :: 4.4040 HB2 :: 2.8100 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 :: 115.5230 Ave N Shift Values>> N :: 120.17(4.64) 1.D60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.26 F 0.22 N 0.21 C 0.13 L 0.13 I 0.02 C Shift Assignments>> C :: 176.1160 CA :: 55.3940 CB :: 39.5400 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 :: 7.9690 HA :: 4.4630 HB2 :: 2.9360 HB3 :: 2.6680 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 :: 118.0910 Ave N Shift Values>> N :: 120.65(3.86) 1.L61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.59 C 0.34 R 0.03 A 0.02 C Shift Assignments>> C :: 176.7440 CA :: 56.3550 CB :: 41.6000 CG :: 26.8130 CD1 :: 25.6540 CD2 :: 22.5560 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 :: 7.7190 HA :: 3.8050 HB2 :: 1.4840 HB3 :: 1.3470 HG :: 1.4320 HD11 :: 0.6150 HD12 :: 0.6150 HD13 :: 0.6150 HD21 :: 0.2720 HD22 :: 0.2720 HD23 :: 0.2720 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 :: 116.3460 Ave N Shift Values>> N :: 121.86(3.9) 1.D62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.36 L 0.2 N 0.18 F 0.11 C 0.07 K 0.05 C Shift Assignments>> C :: 176.4978 CA :: 54.2040 CB :: 40.6200 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 :: 8.2450 HA :: 4.5460 HB2 :: 2.6500 HB3 :: 2.8530 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 :: 116.8850 Ave N Shift Values>> N :: 120.65(3.86) 1.Q63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.29 K 0.26 C 0.24 E 0.1 M 0.05 R 0.02 C Shift Assignments>> CA :: 56.3450 CB :: 29.3000 CG :: 34.1160 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 :: 7.9630 HA :: 4.3840 HB2 :: 2.1020 HB3 :: 2.3640 HG2 :: 2.3850 HG3 :: 2.4320 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 :: 117.0830 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.Q64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.31 C 0.23 K 0.23 M 0.1 E 0.09 R 0.01 C Shift Assignments>> C :: 175.6715 CA :: 55.7290 CB :: 29.8000 CG :: 34.0320 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 :: 8.0200 HA :: 4.4630 HB2 :: 1.9910 HB3 :: 2.2320 HG2 :: 2.3280 HG3 :: 2.2270 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 :: 117.3550 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.SEP65 Overall Status: Residue type SEP not supported. 1.I66 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 :: 174.5691 CA :: 60.2520 CB :: 40.8280 CG1 :: 27.7780 CG2 :: 17.8310 CD1 :: 13.3360 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 :: 8.0600 HA :: 4.6320 HB :: 1.7540 HG12 :: 1.0820 HG13 :: 1.3850 HG21 :: 0.5420 HG22 :: 0.5420 HG23 :: 0.5420 HD11 :: 0.7220 HD12 :: 0.7220 HD13 :: 0.7220 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 :: 120.8230 Ave N Shift Values>> N :: 121.46(4.28) 1.V67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.64 C 0.35 C Shift Assignments>> C :: 174.2283 CA :: 62.1530 CB :: 33.0920 CG1 :: 22.3520 CG2 :: 22.3520 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.6720 HA :: 4.3970 HB :: 2.0080 HG11 :: 0.9160 HG12 :: 0.9160 HG13 :: 0.9160 HG21 :: 0.8310 HG22 :: 0.8310 HG23 :: 0.8310 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 :: 124.9500 Ave N Shift Values>> N :: 121.14(4.54) 1.H68 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> H 0.38 C 0.34 W 0.27 C Shift Assignments>> C :: 174.4137 CA :: 55.9030 CB :: 32.3810 CD2 :: 118.7460 CE1 :: 137.9170 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.9130 HA :: 5.0280 HB2 :: 3.1480 HB3 :: 2.9980 HD2 :: 7.1160 HE1 :: 7.7240 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 127.6420 ND1 :: 235.1261(A) NE2 :: 176.4721 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.I69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.55 C 0.43 C Shift Assignments>> C :: 174.4405 CA :: 59.9800 CB :: 38.9950 CG1 :: 28.2600 CG2 :: 19.0760 CD1 :: 13.6700 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 :: 8.9600 HA :: 5.3060 HB :: 1.8310 HG12 :: 1.7140 HG13 :: 1.2700 HG21 :: 0.9410 HG22 :: 0.9410 HG23 :: 0.9410 HD11 :: 0.7830 HD12 :: 0.7830 HD13 :: 0.7830 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 :: 123.7430 Ave N Shift Values>> N :: 121.46(4.28) 1.V70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.74 V 0.24 A 0.01 C Shift Assignments>> C :: 174.7866 CA :: 58.8160 CB :: 35.4250 CG1 :: 21.5090 CG2 :: 19.6620 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.7100 HA :: 4.6890 HB :: 1.9550 HG11 :: 0.7830 HG12 :: 0.7830 HG13 :: 0.7830 HG21 :: 0.7350 HG22 :: 0.7350 HG23 :: 0.7350 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 :: 121.7130 Ave N Shift Values>> N :: 121.14(4.54) 1.Q71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.3 M 0.24 C 0.23 K 0.12 E 0.09 C Shift Assignments>> C :: 175.7578 CA :: 54.8000 CB :: 30.5890 CG :: 34.0820 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 :: 8.5270 HA :: 4.8870 HB2 :: 1.8380 HB3 :: 2.1160 HG2 :: 2.1960 HG3 :: 2.4230 HE21 :: 7.5850 HE22 :: 6.8660 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 :: 123.8500 NE2 :: 109.3900 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.R72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.18 R 0.16 C 0.13 Q 0.12 W 0.11 M 0.11 E 0.09 K 0.06 HN Overlap>> 1.L50 1.L50 C Shift Assignments>> CA :: 54.2000 CB :: 30.5890 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 :: 8.8020 HA :: 4.5490 HB2 :: 1.7420 HG2 :: 1.5650 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 :: 126.6390 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.P73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.74 C 0.25 C Shift Assignments>> C :: 175.7578 CA :: 63.2030 CB :: 32.0260 CG :: 27.3740 CD :: 50.7090 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 :: 4.4210 HB2 :: 2.2560 HB3 :: 1.8460 HG2 :: 1.9680 HD2 :: 3.5940 HD3 :: 3.7470 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.W74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.53 C 0.46 C Shift Assignments>> C :: 175.6668 CA :: 57.2000 CB :: 29.9660 CD1 :: 127.3150 CE3 :: 121.0440 CZ2 :: 114.5940 CZ3 :: 122.0060 CH2 :: 124.6800 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 :: 8.2240 HA :: 4.6410 HB2 :: 3.2380 HD1 :: 7.2660 HE1 :: 10.1230 HE3 :: 7.6230 HZ2 :: 7.4880 HZ3 :: 7.1190 HH2 :: 7.2140 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 :: 122.2240 NE1 :: 129.4870 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.R75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.48 C 0.36 G 0.07 K 0.07 C Shift Assignments>> C :: 174.4594 CA :: 55.7870 CB :: 31.1980 CG :: 26.6410 CD :: 43.4130 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 :: 7.9060 HA :: 4.1800 HB2 :: 1.5690 HB3 :: 1.7050 HG2 :: 1.3770 HD2 :: 3.0630 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 123.7700 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.K76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.46 C 0.46 R 0.06 C Shift Assignments>> CA :: 57.8800 CB :: 33.6380 CG :: 24.7200 CD :: 29.0700 CE :: 41.9900 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 :: 7.7870 HA :: 3.9980 HB2 :: 1.6290 HB3 :: 1.7250 HG2 :: 1.3310 HD2 :: 1.6450 HE2 :: 2.9440 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 :: 128.0060 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) ########################################################################### Overall Results: #Consistent: 71 #Clerical: 0 #Suspicious: 2 #Anomalous: 2 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 75 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 75 #Suspicious: 0 C Shift Results: #Consistent: 332 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 495 #Duplicate: 0 #Unknown: 0 #Suspicious: 3 #Anomalous: 0 N Shift Results: #Consistent: 77 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 2 Error Summary: 1.H11 ND1 = 230.7335(A), Expected = 195.02, Std = 18.5100, ChiSquare = 5.3679e-02 1.Q34 HG3 = 0.8000(S), Expected = 2.29, Std = 0.2900, ChiSquare = 2.7778e-07 1.R51 H = 5.8290(S), Expected = 8.24, Std = 0.6100, ChiSquare = 7.7352e-05 1.R51 HB3 = 0.0790(S), Expected = 1.76, Std = 0.2800, ChiSquare = 1.9302e-09 1.H68 ND1 = 235.1261(A), Expected = 195.02, Std = 18.5100, ChiSquare = 3.0256e-02