Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.M1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.K2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.P3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.24 V 0.2 S 0.18 T 0.17 I 0.14 C 0.02 Y 0.01 C Shift Assignments>> C :: 179.420 CA :: 63.250 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.560 HB2 :: 2.310 HB3 :: 1.940 HG2 :: 1.980 HG3 :: 2.180 HD2 :: 3.610 HD3 :: 3.760 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.V4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.23 T 0.2 P 0.19 I 0.16 S 0.13 C 0.02 Y 0.01 HN Overlap>> 1.A27 1.A27 C Shift Assignments>> C :: 175.950 CA :: 62.820 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.203 HA :: 4.374 HB :: 2.080 HG11 :: 1.040 HG12 :: 1.040 HG13 :: 1.040 HG21 :: 1.130 HG22 :: 1.130 HG23 :: 1.130 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 121.370 Ave N Shift Values>> N :: 121.02(4.96) 1.T5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.21 T 0.17 V 0.16 C 0.09 S 0.08 Y 0.08 E 0.03 P 0.03 R 0.03 K 0.02 H 0.01 Q 0.01 M 0.01 C Shift Assignments>> C :: 176.700 CA :: 60.770 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 9.409 HA :: 5.112 HB :: 4.920 HG21 :: 1.436 HG22 :: 1.436 HG23 :: 1.436 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 117.500 Ave N Shift Values>> N :: 115.7(5.05) 1.L6 Overall: Anomalous Typing: Suspicious SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.3 C 0.2 Y 0.2 R 0.15 I 0.07 D 0.04 C Shift Assignments>> C :: 177.900 CA :: 58.650 CD2 :: 41.770(A) Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 9.057 HA :: 3.658 HB2 :: 1.718 HB3 :: 1.180 HG :: 1.770 HD11 :: 0.766 HD12 :: 0.766 HD13 :: 0.766 HD21 :: 0.378 HD22 :: 0.378 HD23 :: 0.378 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 119.210 Ave N Shift Values>> N :: 121.98(4.07) 1.Y7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.15 S 0.12 C 0.11 Y 0.11 T 0.11 V 0.11 E 0.05 R 0.05 K 0.04 H 0.03 Q 0.03 M 0.02 P 0.01 L 0.01 C Shift Assignments>> C :: 179.050 CA :: 60.050 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 7.636 HA :: 4.170 HB2 :: 3.120 HB3 :: 2.780 HD1 :: 7.054 HD2 :: 7.054 HE1 :: 6.523 HE2 :: 6.523 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 116.774 Ave N Shift Values>> N :: 120.79(4.69) 1.D8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.11 K 0.11 Q 0.1 C 0.1 H 0.09 E 0.09 M 0.08 Y 0.07 L 0.06 S 0.05 D 0.03 I 0.01 C Shift Assignments>> C :: 178.800 CA :: 56.900 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 7.540 HA :: 4.410 HB2 :: 3.174 HB3 :: 2.726 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 119.990 Ave N Shift Values>> N :: 120.73(4.2) 1.V9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.26 V 0.22 P 0.18 T 0.16 I 0.12 C 0.01 C Shift Assignments>> C :: 176.100 CA :: 64.800 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 7.505 HA :: 3.318 HB :: 2.050 HG11 :: 0.738 HG12 :: 0.738 HG13 :: 0.738 HG21 :: 0.583 HG22 :: 0.583 HG23 :: 0.583 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 119.540 Ave N Shift Values>> N :: 121.02(4.96) 1.A10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.13 M 0.11 H 0.1 D 0.09 Q 0.08 C 0.08 K 0.08 R 0.08 E 0.05 Y 0.04 N 0.04 A 0.03 S 0.02 C Shift Assignments>> C :: 179.900 CA :: 55.500 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.042 HA :: 3.610 HB1 :: 1.560 HB2 :: 1.560 HB3 :: 1.560 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.500 Ave N Shift Values>> N :: 123.23(3.7) 1.E11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.16 Y 0.13 C 0.12 E 0.09 R 0.07 I 0.06 K 0.06 Q 0.05 H 0.05 V 0.04 T 0.04 M 0.04 L 0.02 C Shift Assignments>> C :: 179.300 CA :: 58.970 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 7.973 HA :: 4.080 HB2 :: 2.140 HB3 :: 2.140 HG2 :: 2.430 HG3 :: 2.370 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 116.560 Ave N Shift Values>> N :: 120.68(3.68) 1.Y12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.24 T 0.19 V 0.18 C 0.07 Y 0.06 S 0.06 P 0.05 E 0.02 R 0.02 K 0.01 H 0.01 Q 0.01 C Shift Assignments>> C :: 177.820 CA :: 61.100 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 8.138 HA :: 4.120 HB2 :: 3.210 HB3 :: 2.950 HD1 :: 7.085 HD2 :: 7.085 HE1 :: 6.836 HE2 :: 6.836 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 120.200 Ave N Shift Values>> N :: 120.79(4.69) 1.A13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.29 N 0.25 D 0.13 L 0.06 C 0.05 M 0.04 H 0.04 R 0.02 Q 0.02 K 0.02 P 0.01 Y 0.01 C Shift Assignments>> C :: 176.300 CA :: 52.450 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.530 HA :: 4.260 HB1 :: 1.350 HB2 :: 1.350 HB3 :: 1.350 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 117.400 Ave N Shift Values>> N :: 123.23(3.7) 1.G14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.59 C 0.25 P 0.05 A 0.03 L 0.02 N 0.01 C Shift Assignments>> C :: 179.400 CA :: 47.600 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.018 HA2 :: 3.990 HA3 :: 3.990 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.130 Ave N Shift Values>> N :: 109.91(4.29) 1.V15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.14 C 0.12 S 0.11 E 0.11 R 0.09 K 0.08 Q 0.07 H 0.06 M 0.05 L 0.03 I 0.03 V 0.02 T 0.01 D 0.01 C Shift Assignments>> C :: 173.870 CA :: 58.100 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 7.823 HA :: 4.850 HB :: 2.160 HG11 :: 0.765 HG12 :: 0.765 HG13 :: 0.765 HG21 :: 0.815 HG22 :: 0.815 HG23 :: 0.815 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 111.300 Ave N Shift Values>> N :: 121.02(4.96) 1.S16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.14 C 0.12 S 0.12 E 0.1 R 0.09 K 0.08 Q 0.07 H 0.06 M 0.05 L 0.03 I 0.03 V 0.02 T 0.02 D 0.01 C Shift Assignments>> C :: 177.830 CA :: 58.120 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.560 HA :: 4.470 HB2 :: 4.420 HB3 :: 4.050 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 115.100 Ave N Shift Values>> N :: 116.3(3.95) 1.Y17 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent C Shift Assignments>> C :: 176.120 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 9.102 HA :: 3.803 HB2 :: 2.976 HB3 :: 2.907 HD1 :: 6.540 HD2 :: 6.540 HE1 :: 6.510 HE2 :: 6.510 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 122.590 Ave N Shift Values>> N :: 120.79(4.69) 1.Q18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.12 L 0.11 H 0.11 Q 0.1 K 0.09 R 0.08 C 0.08 E 0.06 D 0.06 Y 0.05 S 0.02 N 0.02 A 0.02 C Shift Assignments>> C :: 177.990 CA :: 55.950 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.645 HA :: 3.791 HB2 :: 2.130 HB3 :: 1.974 HG2 :: 2.443 HG3 :: 2.391 HE21 :: 7.590 HE22 :: 6.960 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 118.300 NE2 :: 118.800 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.T19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.36 T 0.21 S 0.16 I 0.14 P 0.09 C 0.01 C Shift Assignments>> C :: 175.820 CA :: 66.550 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.890 HA :: 3.780 HB :: 4.310 HG21 :: 1.060 HG22 :: 1.060 HG23 :: 1.060 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 118.130 Ave N Shift Values>> N :: 115.7(5.05) 1.V20 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.68 I 0.24 C 0.07 C Shift Assignments>> C :: 176.650 CA :: 67.950 CG1 :: 42.400(A) Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 7.680 HA :: 3.322 HB :: 1.860 HG11 :: 0.815 HG12 :: 0.815 HG13 :: 0.815 HG21 :: 0.740 HG22 :: 0.740 HG23 :: 0.740 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 120.090 Ave N Shift Values>> N :: 121.02(4.96) 1.S21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.25 T 0.24 V 0.22 P 0.1 C 0.05 Y 0.03 S 0.03 E 0.01 R 0.01 C Shift Assignments>> C :: 178.850 CA :: 61.850 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.196 HA :: 3.780 HB2 :: 3.630 HB3 :: 3.530 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 113.480 Ave N Shift Values>> N :: 116.3(3.95) 1.R22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.19 T 0.15 V 0.14 C 0.1 S 0.09 Y 0.09 E 0.04 R 0.03 K 0.02 P 0.02 H 0.02 Q 0.02 M 0.01 C Shift Assignments>> C :: 178.300 CA :: 60.540 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 7.910 HA :: 4.010 HB2 :: 1.910 HB3 :: 1.910 HG2 :: 1.650 HG3 :: 1.650 HD2 :: 3.140 HD3 :: 3.140 HE :: 7.170 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 120.060 NE :: 88.100 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.V23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.37 T 0.27 I 0.14 S 0.12 P 0.07 C 0.01 C Shift Assignments>> C :: 180.400 CA :: 66.900 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 7.864 HA :: 3.530 HB :: 2.240 HG11 :: 0.950 HG12 :: 0.950 HG13 :: 0.950 HG21 :: 0.970 HG22 :: 0.970 HG23 :: 0.970 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 118.600 Ave N Shift Values>> N :: 121.02(4.96) 1.V24 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> V 0.33 T 0.2 S 0.18 I 0.14 P 0.11 C 0.01 HN Overlap>> 1.Q26 1.Q26 C Shift Assignments>> C :: 177.060 CA :: 66.230 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.110 HA :: 2.120(S) HB :: 2.100 HG11 :: 0.987 HG12 :: 0.987 HG13 :: 0.987 HG21 :: 0.987 HG22 :: 0.987 HG23 :: 0.987 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 117.700 Ave N Shift Values>> N :: 121.02(4.96) 1.N25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.18 N 0.11 L 0.11 A 0.1 M 0.08 H 0.07 C 0.07 Q 0.06 R 0.05 K 0.05 Y 0.03 E 0.03 C Shift Assignments>> C :: 173.340 CA :: 54.450 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.040 HA :: 4.680 HB2 :: 2.810 HB3 :: 2.770 HD21 :: 7.440 HD22 :: 6.979 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 115.440 ND2 :: 113.580 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.Q26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.12 H 0.11 Q 0.1 L 0.1 K 0.09 R 0.09 C 0.08 E 0.07 Y 0.06 D 0.05 S 0.03 N 0.01 A 0.01 HN Overlap>> 1.S61 1.V24 1.S61 1.V24 C Shift Assignments>> C :: 175.210 CA :: 56.200 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.202 HA :: 4.230 HB2 :: 2.017 HB3 :: 2.310 HG2 :: 2.240 HG3 :: 2.240 HE21 :: 7.460 HE22 :: 6.790 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 117.650 NE2 :: 118.750 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.A27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.3 N 0.24 D 0.12 C 0.05 L 0.05 M 0.04 P 0.04 H 0.03 R 0.02 Q 0.01 K 0.01 Y 0.01 HN Overlap>> 1.V4 1.V4 C Shift Assignments>> C :: 178.500 CA :: 52.100 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.290 HA :: 4.230 HB1 :: 1.420 HB2 :: 1.420 HB3 :: 1.420 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.400 Ave N Shift Values>> N :: 123.23(3.7) 1.S28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.15 Y 0.13 C 0.12 E 0.08 I 0.08 R 0.07 V 0.05 K 0.05 T 0.05 H 0.04 Q 0.04 M 0.03 L 0.02 C Shift Assignments>> C :: 174.750 CA :: 59.240 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.160 HA :: 4.310 HB2 :: 3.750 HB3 :: 3.750 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 112.540 Ave N Shift Values>> N :: 116.3(3.95) 1.H29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.13 D 0.12 M 0.1 H 0.09 C 0.08 Q 0.07 R 0.07 K 0.07 N 0.06 A 0.05 E 0.04 Y 0.04 S 0.01 C Shift Assignments>> C :: 173.350 CA :: 55.100 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 8.530 HA :: 4.590 HB2 :: 3.370 HB3 :: 3.210 HD2 :: 7.280 HE1 :: 8.760 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 116.830 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.V30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.15 S 0.12 T 0.11 V 0.11 C 0.11 Y 0.11 E 0.05 R 0.05 K 0.03 H 0.03 Q 0.02 M 0.02 P 0.01 L 0.01 C Shift Assignments>> C :: 177.150 CA :: 60.100 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 7.590 HA :: 4.260 HB :: 1.924 HG11 :: 0.976 HG12 :: 0.976 HG13 :: 0.976 HG21 :: 0.840 HG22 :: 0.840 HG23 :: 0.840 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 119.440 Ave N Shift Values>> N :: 121.02(4.96) 1.S31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.16 Y 0.13 C 0.12 E 0.09 R 0.08 K 0.07 Q 0.05 H 0.05 I 0.05 M 0.04 V 0.03 T 0.03 L 0.02 C Shift Assignments>> C :: 174.320 CA :: 58.700 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.930 HA :: 4.330 HB2 :: 4.240 HB3 :: 4.020 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 122.970 Ave N Shift Values>> N :: 116.3(3.95) 1.A32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.12 H 0.11 Q 0.1 L 0.1 K 0.09 R 0.09 C 0.08 E 0.07 Y 0.06 D 0.05 S 0.03 N 0.01 A 0.01 C Shift Assignments>> C :: 180.100 CA :: 56.200 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.930 HA :: 4.100 HB1 :: 1.524 HB2 :: 1.524 HB3 :: 1.524 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 126.870 Ave N Shift Values>> N :: 123.23(3.7) 1.K33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.16 Y 0.13 C 0.12 E 0.09 R 0.08 K 0.07 Q 0.06 H 0.05 M 0.04 I 0.04 V 0.03 T 0.03 L 0.03 C Shift Assignments>> C :: 178.500 CA :: 58.600 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.376 HA :: 4.080 HB2 :: 1.870 HB3 :: 1.780 HG2 :: 1.484 HG3 :: 1.484 HD2 :: 1.550 HD3 :: 1.550 HE2 :: 3.102 HE3 :: 3.102 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 116.440 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.T34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.29 S 0.21 T 0.19 I 0.13 P 0.13 C 0.01 C Shift Assignments>> C :: 175.100 CA :: 65.800 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.599 HA :: 3.806 HB :: 4.140 HG21 :: 1.050 HG22 :: 1.050 HG23 :: 1.050 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 118.320 Ave N Shift Values>> N :: 115.7(5.05) 1.R35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.17 T 0.13 V 0.12 S 0.11 C 0.1 Y 0.1 E 0.05 R 0.04 K 0.03 H 0.02 Q 0.02 M 0.02 P 0.01 C Shift Assignments>> C :: 177.950 CA :: 60.300 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 8.480 HA :: 3.700 HB2 :: 1.954 HB3 :: 1.751 HG2 :: 1.540 HG3 :: 1.540 HD2 :: 3.216 HD3 :: 3.216 HE :: 7.410 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 121.810 NE :: 88.700 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.E36 Overall: Anomalous Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Anomalous N Shifts: Consistent PRTL>> S 0.14 Y 0.13 C 0.12 I 0.1 E 0.07 T 0.07 V 0.07 R 0.06 K 0.05 H 0.04 Q 0.04 M 0.03 L 0.01 C Shift Assignments>> C :: 179.200 CA :: 59.500 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.357 HA :: 4.050 HB2 :: 2.110 HB3 :: 2.110 HG2 :: 2.475 HG3 :: 4.311(A) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 117.260 Ave N Shift Values>> N :: 120.68(3.68) SRO Rule Breaks>> (HA > HG3 : 1.0000) 1.K37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.15 Y 0.13 C 0.12 I 0.08 E 0.08 R 0.07 V 0.06 T 0.06 K 0.05 H 0.04 Q 0.04 M 0.03 L 0.02 C Shift Assignments>> C :: 179.540 CA :: 59.300 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.703 HA :: 4.170 HB2 :: 2.050 HB3 :: 1.950 HG2 :: 1.541 HG3 :: 1.492 HD2 :: 1.654 HD3 :: 1.654 HE2 :: 2.981 HE3 :: 2.981 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 119.380 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.V38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.39 V 0.33 I 0.12 S 0.08 P 0.05 C 0.01 C Shift Assignments>> C :: 177.300 CA :: 67.160 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.122 HA :: 3.430 HB :: 2.180 HG11 :: 0.853 HG12 :: 0.853 HG13 :: 0.853 HG21 :: 0.880 HG22 :: 0.880 HG23 :: 0.880 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 119.790 Ave N Shift Values>> N :: 121.02(4.96) 1.E39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.16 T 0.12 V 0.12 S 0.11 C 0.11 Y 0.1 E 0.05 R 0.04 K 0.03 H 0.02 Q 0.02 M 0.02 P 0.01 L 0.01 C Shift Assignments>> C :: 180.800 CA :: 60.200 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 9.005 HA :: 4.020 HB2 :: 2.112 HB3 :: 2.112 HG2 :: 2.435 HG3 :: 1.990 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 119.900 Ave N Shift Values>> N :: 120.68(3.68) 1.A40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.15 L 0.12 M 0.09 H 0.09 N 0.08 C 0.07 Q 0.07 A 0.07 R 0.06 K 0.06 E 0.04 Y 0.03 S 0.01 C Shift Assignments>> C :: 180.020 CA :: 54.850 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.330 HA :: 4.260 HB1 :: 1.570 HB2 :: 1.570 HB3 :: 1.570 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 122.300 Ave N Shift Values>> N :: 123.23(3.7) 1.A41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.15 L 0.12 M 0.09 H 0.09 N 0.07 C 0.07 Q 0.07 A 0.07 R 0.06 K 0.06 E 0.04 Y 0.03 S 0.01 C Shift Assignments>> C :: 178.650 CA :: 54.860 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.640 HA :: 4.101 HB1 :: 1.720 HB2 :: 1.720 HB3 :: 1.720 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.100 Ave N Shift Values>> N :: 123.23(3.7) 1.M42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.16 T 0.12 V 0.12 S 0.11 C 0.11 Y 0.1 E 0.05 R 0.04 K 0.03 H 0.02 Q 0.02 M 0.02 P 0.01 L 0.01 C Shift Assignments>> C :: 178.060 CA :: 60.200 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 8.410 HA :: 3.720 HB2 :: 2.275 HB3 :: 1.980 HG2 :: 2.834 HG3 :: 2.410 HE1 :: 1.710 HE2 :: 1.710 HE3 :: 1.710 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 115.330 Ave N Shift Values>> N :: 120.1(3.88) 1.A43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.17 N 0.13 A 0.12 L 0.1 M 0.08 H 0.07 C 0.07 Q 0.05 R 0.05 K 0.04 Y 0.03 E 0.02 C Shift Assignments>> C :: 180.200 CA :: 54.240 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.800 HA :: 4.220 HB1 :: 1.506 HB2 :: 1.506 HB3 :: 1.506 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 119.950 Ave N Shift Values>> N :: 123.23(3.7) 1.E44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.15 Y 0.13 C 0.12 E 0.1 R 0.08 K 0.07 Q 0.06 H 0.06 M 0.05 I 0.04 L 0.03 V 0.03 T 0.02 C Shift Assignments>> C :: 178.100 CA :: 58.500 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.283 HA :: 3.980 HB2 :: 2.070 HB3 :: 1.940 HG2 :: 2.410 HG3 :: 2.410 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 119.220 Ave N Shift Values>> N :: 120.68(3.68) 1.L45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.17 N 0.14 A 0.12 L 0.1 M 0.08 H 0.07 C 0.06 Q 0.05 R 0.05 K 0.04 Y 0.03 E 0.02 C Shift Assignments>> C :: 175.850 CA :: 54.200 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 7.660 HA :: 4.138 HB2 :: 1.573 HB3 :: 1.491 HG :: 1.234 HD11 :: 0.480 HD12 :: 0.480 HD13 :: 0.480 HD21 :: 0.446 HD22 :: 0.446 HD23 :: 0.446 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 115.200 Ave N Shift Values>> N :: 121.98(4.07) 1.N46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.24 A 0.21 D 0.14 L 0.07 M 0.05 C 0.05 H 0.05 Q 0.03 R 0.03 K 0.03 Y 0.02 E 0.01 C Shift Assignments>> C :: 174.020 CA :: 53.450 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 7.770 HA :: 4.190 HB2 :: 3.110 HB3 :: 2.690 HD21 :: 7.382 HD22 :: 6.743 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 115.700 ND2 :: 111.450 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.Y47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.14 C 0.12 S 0.11 E 0.11 R 0.09 K 0.08 Q 0.07 H 0.06 M 0.05 L 0.03 I 0.03 V 0.02 T 0.01 D 0.01 HN Overlap>> 1.C52 1.C52 1.N50 1.N50 C Shift Assignments>> C :: 173.100 CA :: 58.100 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 8.367 HA :: 4.138 HB2 :: 2.596 HB3 :: 2.511 HD1 :: 6.793 HD2 :: 6.793 HE1 :: 6.640 HE2 :: 6.640 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 118.680 Ave N Shift Values>> N :: 120.79(4.69) 1.I48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.11 K 0.11 Q 0.1 C 0.1 H 0.09 E 0.09 M 0.08 Y 0.07 L 0.06 S 0.05 D 0.03 I 0.01 C Shift Assignments>> CA :: 56.900 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 7.616 HA :: 4.295 HB :: 1.592 HG12 :: 1.360 HG13 :: 0.975 HG21 :: 0.765 HG22 :: 0.765 HG23 :: 0.765 HD11 :: 0.734 HD12 :: 0.734 HD13 :: 0.734 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 128.300 Ave N Shift Values>> N :: 121.6(4.72) 1.P49 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable C Shift Assignments>> C :: 174.100 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.246 HB2 :: 2.287 HB3 :: 1.931 HG2 :: 2.015 HG3 :: 1.973 HD2 :: 3.654 HD3 :: 3.654 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.N50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.45 A 0.2 N 0.14 D 0.06 C 0.04 L 0.02 M 0.01 H 0.01 HN Overlap>> 1.Y47 1.Y47 C Shift Assignments>> C :: 173.200 CA :: 50.850 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.364 HA :: 4.597 HB2 :: 2.854 HB3 :: 2.775 HD21 :: 7.610 HD22 :: 6.916 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 118.670 ND2 :: 112.910 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.R51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.14 M 0.11 H 0.1 Q 0.09 C 0.08 K 0.08 D 0.08 R 0.08 E 0.05 Y 0.05 N 0.03 A 0.03 S 0.02 HN Overlap>> 1.Q60 1.Q60 C Shift Assignments>> C :: 175.850 CA :: 55.650 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 8.360 HA :: 4.313 HB2 :: 1.906 HB3 :: 1.805 HG2 :: 1.658 HG3 :: 1.658 HD2 :: 3.167 HD3 :: 3.167 HE :: 7.214 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 120.970 NE :: 88.250 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.C52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.19 A 0.17 D 0.16 L 0.09 M 0.07 C 0.06 H 0.06 Q 0.04 R 0.04 K 0.03 Y 0.02 E 0.02 HN Overlap>> 1.Y47 1.Y47 C Shift Assignments>> C :: 174.300 CA :: 53.800 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.389 HA :: 4.753 HB2 :: 3.278 HB3 :: 3.041 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 118.790 Ave N Shift Values>> N :: 119.95(4.79) 1.A53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.29 N 0.22 P 0.15 D 0.1 C 0.05 L 0.04 M 0.03 H 0.03 R 0.01 Q 0.01 K 0.01 C Shift Assignments>> C :: 175.800 CA :: 51.540 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.184 HA :: 4.308 HB1 :: 1.446 HB2 :: 1.446 HB3 :: 1.446 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 124.370 Ave N Shift Values>> N :: 123.23(3.7) 1.Q54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.12 L 0.11 H 0.11 Q 0.1 K 0.09 R 0.08 C 0.08 E 0.06 D 0.06 Y 0.05 S 0.02 N 0.02 A 0.02 C Shift Assignments>> C :: 174.700 CA :: 55.950 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.216 HA :: 4.231 HB2 :: 2.076 HB3 :: 1.993 HG2 :: 2.356 HG3 :: 2.356 HE21 :: 6.857 HE22 :: 7.534 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 118.780 NE2 :: 113.850 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.Q55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.14 M 0.11 H 0.1 Q 0.09 C 0.08 K 0.08 D 0.08 R 0.08 E 0.05 Y 0.05 N 0.03 A 0.03 S 0.02 C Shift Assignments>> C :: 173.800 CA :: 55.650 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.256 HA :: 4.303 HB2 :: 2.079 HB3 :: 1.978 HG2 :: 2.349 HG3 :: 2.349 HE21 :: 7.529 HE22 :: 6.846 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 120.360 NE2 :: 112.320 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.L56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.11 R 0.11 Q 0.11 H 0.1 C 0.1 M 0.09 E 0.09 Y 0.07 L 0.07 S 0.04 D 0.03 I 0.01 C Shift Assignments>> C :: 175.100 CA :: 56.800 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.140 HA :: 4.334 HB2 :: 1.679 HB3 :: 1.614 HG :: 1.589 HD11 :: 0.938 HD12 :: 0.938 HD13 :: 0.938 HD21 :: 0.938 HD22 :: 0.938 HD23 :: 0.938 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 122.220 Ave N Shift Values>> N :: 121.98(4.07) 1.A57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.28 N 0.24 D 0.13 L 0.06 C 0.05 M 0.04 H 0.04 R 0.02 Q 0.02 K 0.02 Y 0.01 E 0.01 C Shift Assignments>> C :: 176.200 CA :: 52.800 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.110 HA :: 4.314 HB1 :: 1.424 HB2 :: 1.424 HB3 :: 1.424 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.690 Ave N Shift Values>> N :: 123.23(3.7) 1.G58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.3 R 0.25 L 0.25 C 0.1 D 0.02 Y 0.01 K 0.01 C Shift Assignments>> C :: 172.150 CA :: 44.150 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.237 HA2 :: 4.346 HA3 :: 3.976 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.500 Ave N Shift Values>> N :: 109.91(4.29) 1.K59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.14 M 0.11 H 0.1 Q 0.09 C 0.08 K 0.08 D 0.08 R 0.08 E 0.05 Y 0.05 N 0.03 A 0.03 S 0.02 C Shift Assignments>> C :: 175.400 CA :: 55.650 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.078 HA :: 4.329 HB2 :: 1.863 HB3 :: 1.773 HG2 :: 1.428 HG3 :: 1.428 HD2 :: 1.632 HD3 :: 1.632 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 120.400 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.Q60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.18 N 0.12 A 0.11 L 0.1 M 0.08 H 0.07 C 0.07 Q 0.05 R 0.05 K 0.05 Y 0.03 E 0.03 HN Overlap>> 1.R51 1.R51 C Shift Assignments>> C :: 173.700 CA :: 54.300 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.410 HA :: 4.346 HB2 :: 2.091 HB3 :: 1.966 HG2 :: 2.351 HG3 :: 2.351 HE21 :: 6.732 HE22 :: 7.456 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 121.000 NE2 :: 112.430 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.S61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.12 M 0.11 H 0.11 Q 0.09 K 0.08 R 0.08 C 0.08 D 0.07 E 0.06 Y 0.05 N 0.03 A 0.02 S 0.02 HN Overlap>> 1.Q26 1.Q26 C Shift Assignments>> CA :: 55.800 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.263 HA :: 4.456 HB2 :: 3.832 HB3 :: 3.832 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 117.600 Ave N Shift Values>> N :: 116.3(3.95) 1.L62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.11 K 0.11 R 0.1 H 0.1 C 0.09 M 0.09 E 0.08 L 0.07 Y 0.07 S 0.04 D 0.03 N 0.01 A 0.01 C Shift Assignments>> CA :: 56.700 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> HA :: 4.187 HB2 :: 1.613 HB3 :: 1.613 HD11 :: 0.852 HD12 :: 0.852 HD13 :: 0.852 HD21 :: 0.852 HD22 :: 0.852 HD23 :: 0.852 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 129.750 Ave N Shift Values>> N :: 121.98(4.07) 2.DC1 Overall Status: Residue type DC not supported. 2.DG2 Overall Status: Residue type DG not supported. 2.DA3 Overall Status: Residue type DA not supported. 2.DT4 Overall Status: Residue type DT not supported. 2.DA5 Overall Status: Residue type DA not supported. 2.DA6 Overall Status: Residue type DA not supported. 2.DG7 Overall Status: Residue type DG not supported. 2.DA8 Overall Status: Residue type DA not supported. 2.DT9 Overall Status: Residue type DT not supported. 3.DA1 Overall Status: Residue type DA not supported. 3.DT2 Overall Status: Residue type DT not supported. 3.DC3 Overall Status: Residue type DC not supported. 3.DT4 Overall Status: Residue type DT not supported. 3.DT5 Overall Status: Residue type DT not supported. 3.DA6 Overall Status: Residue type DA not supported. 3.DT7 Overall Status: Residue type DT not supported. 3.DC8 Overall Status: Residue type DC not supported. 3.DG9 Overall Status: Residue type DG not supported. ########################################################################### Overall Results: #Consistent: 58 #Clerical: 0 #Suspicious: 1 #Anomalous: 2 #Mistyped: 1 #Indeterminable: 0 Typing Results: #Consistent: 56 #Suspicious: 1 #Mistyped: 1 #Indeterminable: 4 Shift Relative Order (SRO) Results: #Consistent: 61 #Suspicious: 1 C Shift Results: #Consistent: 115 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 2 H Shift Results: #Consistent: 418 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 1 N Shift Results: #Consistent: 69 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.L6 Typing: Suspicious 1.L6 CD2 = 41.770(A), Expected = 24.10, Std = 1.7800, ChiSquare = 3.1778e-23 1.V20 Typing: Mistyped 1.V20 CG1 = 42.400(A), Expected = 21.38, Std = 1.5300, ChiSquare = 5.9649e-43 1.V24 HA = 2.120(S), Expected = 4.16, Std = 0.5700, ChiSquare = 3.4498e-04 1.E36 HG3 = 4.311(A), Expected = 2.31, Std = 0.2100, ChiSquare = 1.5946e-21 1.E36 SRO Rule Break>> HA > HG3 : 1