Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.S1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.L2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.51 C 0.45 R 0.03 C Shift Assignments>> C :: 178.700 CA :: 58.788 CB :: 41.750 CG :: 27.200 CD1 :: 25.260 CD2 :: 24.330 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>> HA :: 3.996 HB2 :: 1.744 HB3 :: 1.520 HG :: 1.598 HD11 :: 0.371 HD12 :: 0.371 HD13 :: 0.371 HD21 :: 0.685 HD22 :: 0.685 HD23 :: 0.685 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) 1.T3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.88 C 0.1 C Shift Assignments>> C :: 174.800 CA :: 63.200 CB :: 68.100 CG2 :: 22.300 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 :: 7.774 HA :: 4.530 HB :: 4.760 HG21 :: 1.259 HG22 :: 1.259 HG23 :: 1.259 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 106.583 Ave N Shift Values>> N :: 115.42(4.75) 1.D4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.23 D 0.21 K 0.19 F 0.12 Y 0.09 C 0.05 R 0.03 N 0.03 C Shift Assignments>> C :: 176.400 CA :: 55.620 CB :: 41.520 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 :: 7.570 HA :: 4.730 HB2 :: 2.799 HB3 :: 2.794 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 :: 118.498 Ave N Shift Values>> N :: 120.65(3.86) 1.I5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.77 C 0.22 C Shift Assignments>> C :: 174.400 CA :: 63.320 CB :: 41.140 CG1 :: 27.770 CG2 :: 18.100 CD1 :: 14.100 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.448 HA :: 3.975 HB :: 1.818 HG12 :: 1.040 HG13 :: 1.730 HG21 :: 0.927 HG22 :: 0.927 HG23 :: 0.927 HD11 :: 0.879 HD12 :: 0.879 HD13 :: 0.879 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 119.244 Ave N Shift Values>> N :: 121.46(4.28) 1.L6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.31 A 0.26 G 0.17 C 0.13 R 0.1 C Shift Assignments>> C :: 175.400 CA :: 51.830 CB :: 43.380 CG :: 27.400 CD1 :: 26.600 CD2 :: 22.000 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 :: 8.041 HA :: 4.705 HB2 :: 1.590 HB3 :: 1.590 HG :: 1.740 HD11 :: 1.122 HD12 :: 1.122 HD13 :: 1.122 HD21 :: 0.859 HD22 :: 0.859 HD23 :: 0.859 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 :: 117.174 Ave N Shift Values>> N :: 121.86(3.9) 1.S7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.400 CA :: 55.180 CB :: 63.610 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.702 HA :: 4.890 HB2 :: 4.070 HB3 :: 3.913 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 :: 115.268 Ave N Shift Values>> N :: 116.28(3.52) 1.P8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.8 C 0.19 C Shift Assignments>> C :: 179.300 CA :: 65.590 CB :: 32.410 CG :: 27.770 CD :: 51.270 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 :: 4.248 HB2 :: 2.084 HB3 :: 2.493 HG2 :: 2.320 HG3 :: 2.320 HD2 :: 4.320 HD3 :: 4.040 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.S9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 177.100 CA :: 61.310 CB :: 62.250 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.212 HA :: 4.261 HB2 :: 3.845 HB3 :: 3.845 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 :: 113.019 Ave N Shift Values>> N :: 116.28(3.52) 1.D10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.27 F 0.27 C 0.14 D 0.1 L 0.08 I 0.06 N 0.04 C Shift Assignments>> C :: 178.400 CA :: 57.120 CB :: 39.560 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 :: 7.340 HA :: 4.475 HB2 :: 2.821 HB3 :: 3.129 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 :: 125.331 Ave N Shift Values>> N :: 120.65(3.86) 1.I11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.9 C 0.09 HN Overlap>> 1.K44 1.K44 C Shift Assignments>> C :: 177.200 CA :: 66.230 CB :: 38.520 CG1 :: 29.540 CG2 :: 18.200 CD1 :: 14.100 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 :: 8.064 HA :: 3.156 HB :: 1.927 HG12 :: 0.906 HG13 :: 1.852 HG21 :: 1.044 HG22 :: 1.044 HG23 :: 1.044 HD11 :: 0.958 HD12 :: 0.958 HD13 :: 0.958 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 :: 120.463 Ave N Shift Values>> N :: 121.46(4.28) 1.A12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.6 A 0.32 I 0.04 C 0.02 C Shift Assignments>> C :: 180.800 CA :: 55.310 CB :: 17.830 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.075 HA :: 4.023 HB1 :: 1.470 HB2 :: 1.470 HB3 :: 1.470 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.742 Ave N Shift Values>> N :: 123.23(3.54) 1.A13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.55 A 0.38 I 0.03 C 0.02 C Shift Assignments>> C :: 180.100 CA :: 54.990 CB :: 17.880 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.738 HA :: 3.975 HB1 :: 1.422 HB2 :: 1.422 HB3 :: 1.422 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.669 Ave N Shift Values>> N :: 123.23(3.54) 1.A14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.58 A 0.35 I 0.03 C 0.02 C Shift Assignments>> C :: 180.100 CA :: 55.010 CB :: 17.720 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.079 HA :: 3.681 HB1 :: 0.644 HB2 :: 0.644 HB3 :: 0.644 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.507 Ave N Shift Values>> N :: 123.23(3.54) 1.L15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 L 0.31 R 0.13 K 0.04 C Shift Assignments>> C :: 180.300 CA :: 57.470 CB :: 41.580 CG :: 27.510 CD1 :: 27.600 CD2 :: 24.800 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 :: 8.352 HA :: 4.227 HB2 :: 1.921 HB3 :: 1.538 HG :: 1.860 HD11 :: 0.934 HD12 :: 0.934 HD13 :: 0.934 HD21 :: 1.027 HD22 :: 1.027 HD23 :: 1.027 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 118.859 Ave N Shift Values>> N :: 121.86(3.9) 1.R16 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> C 0.45 R 0.42 G 0.07 K 0.03 C Shift Assignments>> C :: 179.200 CA :: 59.270 CB :: 30.110 CG :: 27.560 CD :: 43.400 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 :: 8.237 HA :: 4.084 HB2 :: 1.893 HB3 :: 1.893 HG2 :: 1.770 HG3 :: 1.601 HD2 :: 3.217 HD3 :: 3.217 HH11 :: 7.341 HH12 :: 7.341 HH21 :: 7.202 HH22 :: 7.202 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 :: 120.716 NH1 :: 114.200(A) NH2 :: 114.200(A) 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.D17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.31 L 0.25 K 0.1 F 0.09 D 0.07 C 0.05 Y 0.05 G 0.03 C Shift Assignments>> C :: 175.900 CA :: 56.730 CB :: 43.110 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 :: 7.497 HA :: 4.446 HB2 :: 2.668 HB3 :: 2.552 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 :: 116.941 Ave N Shift Values>> N :: 120.65(3.86) 1.C18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.17 R 0.17 L 0.14 C 0.13 K 0.12 H 0.12 E 0.07 M 0.02 I 0.01 C Shift Assignments>> C :: 175.001 CA :: 55.100 CB :: 27.980 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.312 HA :: 5.695 HB2 :: 3.238 HB3 :: 2.944 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 :: 110.205 Ave N Shift Values>> N :: 120.17(4.64) 1.Q19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 K 0.24 Q 0.23 E 0.08 I 0.03 R 0.02 M 0.02 C Shift Assignments>> C :: 176.800 CA :: 59.460 CB :: 29.190 CG :: 33.970 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 :: 7.128 HA :: 4.152 HB2 :: 2.091 HB3 :: 2.276 HG2 :: 2.446 HG3 :: 2.552 HE21 :: 7.599 HE22 :: 6.867 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 :: 122.548 NE2 :: 111.500 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.A20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.89 M 0.09 C Shift Assignments>> C :: 176.300 CA :: 50.240 CB :: 17.700 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.319 HA :: 4.630 HB1 :: 1.300 HB2 :: 1.300 HB3 :: 1.300 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.944 Ave N Shift Values>> N :: 123.23(3.54) 1.P21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.82 C 0.17 C Shift Assignments>> C :: 176.300 CA :: 64.401 CB :: 31.480 CG :: 27.980 CD :: 50.490 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 :: 4.002 HB2 :: 2.207 HB3 :: 1.880 HG2 :: 1.990 HG3 :: 2.200 HD2 :: 3.630 HD3 :: 3.997 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.D22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.28 F 0.23 C 0.19 I 0.19 E 0.03 D 0.01 L 0.01 C Shift Assignments>> C :: 175.300 CA :: 58.890 CB :: 38.440 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 :: 7.292 HA :: 4.507 HB2 :: 2.937 HB3 :: 2.937 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 :: 116.024 Ave N Shift Values>> N :: 120.65(3.86) 1.S23 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>> C :: 175.500 CA :: 59.110 CB :: 65.240 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.730 HA :: 4.528 HB2 :: 4.159 HB3 :: 3.593 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 111.906 Ave N Shift Values>> N :: 116.28(3.52) 1.F24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.3 Y 0.28 I 0.18 C 0.14 L 0.03 D 0.02 K 0.02 C Shift Assignments>> C :: 174.500 CA :: 59.350 CB :: 40.170 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 :: 9.072 HA :: 4.384 HB2 :: 2.876 HB3 :: 2.876 HD1 :: 7.220 HD2 :: 7.220 HE1 :: 6.370 HE2 :: 6.370 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 :: 124.502 Ave N Shift Values>> N :: 120.45(4.18) 1.S25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.64 P 0.33 C 0.01 C Shift Assignments>> C :: 172.300 CA :: 53.180 CB :: 63.830 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.012 HA :: 4.499 HB2 :: 3.624 HB3 :: 3.494 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 :: 123.400 Ave N Shift Values>> N :: 116.28(3.52) 1.P26 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Indeterminable PRTL>> P 0.86 C 0.13 C Shift Assignments>> C :: 175.300 CA :: 65.090 CB :: 31.480 CG :: 26.570 CD :: 50.180 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 :: 2.637(S) HB2 :: 0.924(S) HB3 :: 1.252 HG2 :: 1.641 HG3 :: 1.102 HD2 :: 3.156 HD3 :: 3.579 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.K27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 K 0.4 R 0.14 C Shift Assignments>> C :: 179.400 CA :: 59.570 CB :: 31.420 CG :: 24.900 CD :: 28.860 CE :: 42.100 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 :: 7.784 HA :: 3.729 HB2 :: 1.655 HB3 :: 1.655 HG2 :: 1.330 HG3 :: 1.440 HD2 :: 1.680 HD3 :: 1.680 HE2 :: 2.965 HE3 :: 2.965 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 :: 112.664 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 K 0.45 R 0.06 C Shift Assignments>> C :: 178.001 CA :: 59.080 CB :: 31.910 CG :: 24.540 CD :: 28.970 CE :: 41.470 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 :: 6.902 HA :: 4.009 HB2 :: 1.705 HB3 :: 1.705 HG2 :: 1.380 HG3 :: 1.380 HD2 :: 1.710 HD3 :: 1.710 HE2 :: 2.950 HE3 :: 2.950 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 118.648 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.F29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.48 F 0.18 Y 0.17 C 0.15 C Shift Assignments>> C :: 180.800 CA :: 61.970 CB :: 39.750 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 :: 7.735 HA :: 3.920 HB2 :: 2.685 HB3 :: 2.685 HD1 :: 6.820 HD2 :: 6.820 HE1 :: 7.169 HE2 :: 7.169 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 :: 120.075 Ave N Shift Values>> N :: 120.45(4.18) 1.F30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 E 0.21 Y 0.2 F 0.13 I 0.11 M 0.03 K 0.01 N 0.01 C Shift Assignments>> C :: 177.400 CA :: 58.210 CB :: 37.150 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 :: 8.994 HA :: 4.657 HB2 :: 3.300 HB3 :: 3.380 HD1 :: 7.582 HD2 :: 7.582 HE1 :: 7.148 HE2 :: 7.148 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 119.851 Ave N Shift Values>> N :: 120.45(4.18) 1.Q31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.63 M 0.28 Q 0.05 E 0.01 C Shift Assignments>> C :: 179.400 CA :: 58.670 CB :: 33.450 CG :: 33.450 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 :: 7.890 HA :: 4.220 HB2 :: 2.230 HB3 :: 2.230 HG2 :: 2.292 HG3 :: 2.501 HE21 :: 7.493 HE22 :: 6.769 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 :: 119.213 NE2 :: 111.800 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.I32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.89 C 0.1 C Shift Assignments>> C :: 177.800 CA :: 65.140 CB :: 38.740 CG1 :: 28.600 CG2 :: 17.350 CD1 :: 13.590 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 :: 8.746 HA :: 3.531 HB :: 1.341 HG12 :: 0.990 HG13 :: 1.770 HG21 :: 0.700 HG22 :: 0.700 HG23 :: 0.700 HD11 :: 0.713 HD12 :: 0.713 HD13 :: 0.713 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 121.257 Ave N Shift Values>> N :: 121.46(4.28) 1.S33 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.S36 1.S36 C Shift Assignments>> C :: 173.800 CA :: 61.050 CB :: 63.880 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.970 HA :: 3.511 HB2 :: 2.924(S) HB3 :: 3.567 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 :: 108.765 Ave N Shift Values>> N :: 116.28(3.52) 1.G34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.84 L 0.09 C 0.02 R 0.01 C Shift Assignments>> C :: 175.400 CA :: 45.300 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.130 HA2 :: 3.975 HA3 :: 4.350 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.198 Ave N Shift Values>> N :: 109.67(3.87) 1.M35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.91 M 0.08 C Shift Assignments>> C :: 177.001 CA :: 60.340 CB :: 34.810 CG :: 34.590 CE :: 17.400 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 8.111 HA :: 3.668 HB2 :: 2.110 HB3 :: 2.460 HG2 :: 2.450 HG3 :: 3.050 HE1 :: 2.318 HE2 :: 2.318 HE3 :: 2.318 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 120.909 Ave N Shift Values>> N :: 120.09(3.57) 1.S36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.S33 1.S33 C Shift Assignments>> C :: 174.700 CA :: 60.830 CB :: 63.250 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.871 HA :: 4.060 HB2 :: 3.700 HB3 :: 4.120 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 :: 108.736 Ave N Shift Values>> N :: 116.28(3.52) 1.K37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.5 C 0.33 R 0.14 C Shift Assignments>> C :: 177.001 CA :: 55.200 CB :: 32.900 CG :: 24.640 CD :: 28.760 CE :: 42.100 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 :: 7.017 HA :: 4.575 HB2 :: 1.720 HB3 :: 2.105 HG2 :: 1.428 HG3 :: 1.428 HD2 :: 1.660 HD3 :: 1.660 HE2 :: 2.994 HE3 :: 2.994 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 118.271 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.52 C 0.31 K 0.11 G 0.02 A 0.01 C Shift Assignments>> C :: 175.700 CA :: 53.650 CB :: 31.260 CG :: 24.120 CD :: 26.730 CE :: 42.510 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 :: 7.351 HA :: 4.514 HB2 :: 1.968 HB3 :: 1.968 HG2 :: 1.076 HG3 :: 1.898 HD2 :: 1.630 HD3 :: 1.630 HE2 :: 2.820 HE3 :: 3.010 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 118.269 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.S39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.97 T 0.02 C Shift Assignments>> C :: 175.100 CA :: 57.090 CB :: 65.820 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.850 HA :: 4.466 HB2 :: 3.975 HB3 :: 4.393 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 :: 115.752 Ave N Shift Values>> N :: 116.28(3.52) 1.S40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 177.200 CA :: 62.170 CB :: 62.270 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.050 HA :: 3.950 HB2 :: 3.920 HB3 :: 3.920 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 :: 115.670 Ave N Shift Values>> N :: 116.28(3.52) 1.S41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 177.600 CA :: 61.890 CB :: 62.210 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.449 HA :: 4.159 HB2 :: 3.872 HB3 :: 3.872 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 :: 116.300 Ave N Shift Values>> N :: 116.28(3.52) 1.Q42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 E 0.26 K 0.15 Q 0.14 I 0.07 M 0.02 C Shift Assignments>> C :: 178.800 CA :: 58.970 CB :: 29.350 CG :: 35.220 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 :: 7.659 HA :: 4.214 HB2 :: 1.764 HB3 :: 2.521 HG2 :: 2.380 HG3 :: 2.380 HE21 :: 7.121 HE22 :: 7.889 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 :: 122.888 NE2 :: 113.800 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.5 C 0.45 R 0.02 C Shift Assignments>> C :: 179.200 CA :: 57.930 CB :: 41.410 CG :: 26.310 CD1 :: 26.400 CD2 :: 22.820 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 :: 8.738 HA :: 4.159 HB2 :: 1.293 HB3 :: 2.064 HG :: 1.820 HD11 :: 0.696 HD12 :: 0.696 HD13 :: 0.696 HD21 :: 0.868 HD22 :: 0.868 HD23 :: 0.868 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 118.186 Ave N Shift Values>> N :: 121.86(3.9) 1.K44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 K 0.43 R 0.09 HN Overlap>> 1.I11 1.I11 C Shift Assignments>> C :: 178.700 CA :: 59.240 CB :: 31.750 CG :: 25.370 CD :: 28.970 CE :: 41.790 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 :: 8.093 HA :: 4.186 HB2 :: 1.941 HB3 :: 1.941 HG2 :: 1.410 HG3 :: 1.570 HD2 :: 1.600 HD3 :: 1.600 HE2 :: 2.810 HE3 :: 2.810 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 120.532 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 E 0.29 I 0.18 K 0.09 Q 0.05 C Shift Assignments>> C :: 179.200 CA :: 59.440 CB :: 28.800 CG :: 35.980 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 :: 7.392 HA :: 4.152 HB2 :: 2.269 HB3 :: 2.098 HG2 :: 2.385 HG3 :: 2.248 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 119.125 Ave N Shift Values>> N :: 120.67(3.48) 1.I46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.9 C 0.09 HN Overlap>> 1.F66 1.F66 C Shift Assignments>> C :: 177.100 CA :: 65.770 CB :: 37.820 CG1 :: 28.970 CG2 :: 16.820 CD1 :: 13.590 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.632 HA :: 3.531 HB :: 2.248 HG12 :: 2.136 HG13 :: 0.951 HG21 :: 1.049 HG22 :: 1.049 HG23 :: 1.049 HD11 :: 1.046 HD12 :: 1.046 HD13 :: 1.046 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 118.798 Ave N Shift Values>> N :: 121.46(4.28) 1.F47 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.59 C 0.15 Y 0.12 F 0.11 C Shift Assignments>> C :: 175.800 CA :: 62.630 CB :: 38.790 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 :: 8.860 HA :: 3.060 HB2 :: 2.958 HB3 :: 3.306 HD1 :: 7.260 HD2 :: 7.260 HE1 :: 6.600 HE2 :: 6.600 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 121.864 Ave N Shift Values>> N :: 120.45(4.18) SRO Rule Breaks>> (HA > HB3 : 0.9955) 1.R48 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> C 0.46 R 0.38 G 0.1 K 0.03 C Shift Assignments>> C :: 178.100 CA :: 59.320 CB :: 30.280 CG :: 27.920 CD :: 43.660 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 :: 7.849 HA :: 3.866 HB2 :: 1.921 HB3 :: 1.921 HG2 :: 1.689 HG3 :: 1.689 HD2 :: 3.204 HD3 :: 3.204 HH11 :: 7.474 HH12 :: 7.474 HH21 :: 7.352 HH22 :: 7.352 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 115.304 NH1 :: 114.500(A) NH2 :: 114.500(A) 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.I49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.81 C 0.18 C Shift Assignments>> C :: 177.200 CA :: 63.750 CB :: 38.250 CG1 :: 28.910 CG2 :: 17.200 CD1 :: 13.600 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.168 HA :: 3.565 HB :: 1.832 HG12 :: 1.035 HG13 :: 1.660 HG21 :: 0.690 HG22 :: 0.690 HG23 :: 0.690 HD11 :: 0.660 HD12 :: 0.660 HD13 :: 0.660 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 :: 117.893 Ave N Shift Values>> N :: 121.46(4.28) 1.L50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 L 0.25 R 0.24 K 0.01 C Shift Assignments>> C :: 178.400 CA :: 56.570 CB :: 41.960 CG :: 26.780 CD1 :: 23.600 CD2 :: 27.800 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 :: 7.419 HA :: 3.763 HB2 :: 1.436 HB3 :: 0.897 HG :: 1.695 HD11 :: 0.677 HD12 :: 0.677 HD13 :: 0.677 HD21 :: 0.757 HD22 :: 0.757 HD23 :: 0.757 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 118.435 Ave N Shift Values>> N :: 121.86(3.9) 1.D51 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> N 0.68 C 0.11 D 0.07 Y 0.03 F 0.03 M 0.01 L 0.01 E 0.01 C Shift Assignments>> C :: 176.600 CA :: 51.760 CB :: 37.920 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 :: 7.687 HA :: 4.432 HB2 :: 1.293(S) HB3 :: 2.330 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 117.955 Ave N Shift Values>> N :: 120.65(3.86) 1.N52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.23 Y 0.19 L 0.15 D 0.15 C 0.09 K 0.08 I 0.03 N 0.02 C Shift Assignments>> C :: 175.700 CA :: 56.840 CB :: 40.650 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 :: 7.369 HA :: 4.166 HB2 :: 2.644 HB3 :: 2.473 HD21 :: 6.870 HD22 :: 7.940 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 123.586 ND2 :: 113.900 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 0.45 D 0.27 L 0.08 C 0.06 F 0.06 Y 0.05 C Shift Assignments>> C :: 176.200 CA :: 52.610 CB :: 39.670 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 :: 8.289 HA :: 4.534 HB2 :: 2.665 HB3 :: 3.047 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 :: 114.414 Ave N Shift Values>> N :: 120.65(3.86) 1.Q54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 K 0.27 Q 0.16 R 0.07 E 0.03 I 0.02 C Shift Assignments>> C :: 175.800 CA :: 57.090 CB :: 26.070 CG :: 34.440 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 :: 7.923 HA :: 3.818 HB2 :: 2.194 HB3 :: 2.194 HG2 :: 2.255 HG3 :: 2.255 HE21 :: 6.685 HE22 :: 7.499 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 :: 114.845 NE2 :: 114.700 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.S55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.100 CA :: 59.410 CB :: 64.400 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.917 HA :: 4.343 HB2 :: 4.220 HB3 :: 4.220 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 :: 116.375 Ave N Shift Values>> N :: 116.28(3.52) 1.G56 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> G 0.57 L 0.21 R 0.09 C 0.04 F 0.02 D 0.02 Y 0.01 C Shift Assignments>> C :: 171.400 CA :: 44.610 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 10.491(S) HA2 :: 4.084 HA3 :: 3.320 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 114.988 Ave N Shift Values>> N :: 109.67(3.87) 1.F57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.32 R 0.29 G 0.13 D 0.07 C 0.05 F 0.05 Y 0.03 K 0.01 C Shift Assignments>> C :: 174.500 CA :: 55.780 CB :: 43.930 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 :: 7.889 HA :: 5.230 HB2 :: 2.815 HB3 :: 2.473 HD1 :: 6.965 HD2 :: 6.965 HE1 :: 7.358 HE2 :: 7.358 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 :: 113.993 Ave N Shift Values>> N :: 120.45(4.18) 1.I58 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 :: 176.700 CA :: 60.170 CB :: 38.190 CG1 :: 26.050 CG2 :: 18.130 CD1 :: 15.000 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 :: 9.916 HA :: 4.814 HB :: 1.668 HG12 :: 0.071 HG13 :: 1.006 HG21 :: 0.704 HG22 :: 0.704 HG23 :: 0.704 HD11 :: 0.227 HD12 :: 0.227 HD13 :: 0.227 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 125.970 Ave N Shift Values>> N :: 121.46(4.28) 1.E59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 E 0.32 I 0.15 K 0.02 M 0.01 C Shift Assignments>> C :: 177.600 CA :: 57.310 CB :: 29.400 CG :: 37.720 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 :: 7.846 HA :: 4.528 HB2 :: 2.040 HB3 :: 2.255 HG2 :: 1.873 HG3 :: 2.630 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 :: 126.612 Ave N Shift Values>> N :: 120.67(3.48) 1.E60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 I 0.35 E 0.19 K 0.02 C Shift Assignments>> C :: 178.100 CA :: 61.290 CB :: 29.570 CG :: 36.520 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 9.491 HA :: 3.572 HB2 :: 2.023 HB3 :: 2.023 HG2 :: 2.206 HG3 :: 2.038 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 123.368 Ave N Shift Values>> N :: 120.67(3.48) 1.D61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.23 Y 0.2 L 0.15 D 0.12 K 0.11 C 0.09 I 0.03 N 0.01 C Shift Assignments>> C :: 177.600 CA :: 57.170 CB :: 40.810 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 :: 8.704 HA :: 4.302 HB2 :: 2.644 HB3 :: 2.644 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 :: 114.870 Ave N Shift Values>> N :: 120.65(3.86) 1.E62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 E 0.4 M 0.07 I 0.06 K 0.02 Q 0.01 C Shift Assignments>> C :: 180.500 CA :: 57.740 CB :: 30.550 CG :: 36.990 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 :: 7.134 HA :: 4.275 HB2 :: 2.064 HB3 :: 2.596 HG2 :: 2.414 HG3 :: 2.596 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 :: 115.380 Ave N Shift Values>> N :: 120.67(3.48) 1.L63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.64 C 0.33 C Shift Assignments>> C :: 178.001 CA :: 56.710 CB :: 41.960 CG :: 25.680 CD1 :: 23.900 CD2 :: 23.800 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 :: 7.907 HA :: 3.838 HB2 :: 1.627 HB3 :: 1.429 HG :: 1.350 HD11 :: 0.292 HD12 :: 0.292 HD13 :: 0.292 HD21 :: 0.153 HD22 :: 0.153 HD23 :: 0.153 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 121.278 Ave N Shift Values>> N :: 121.86(3.9) 1.K64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 K 0.39 R 0.09 C Shift Assignments>> C :: 177.600 CA :: 58.940 CB :: 31.530 CG :: 23.810 CD :: 29.490 CE :: 42.100 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 :: 7.228 HA :: 3.872 HB2 :: 1.484 HB3 :: 1.620 HG2 :: 0.854 HG3 :: 0.854 HD2 :: 1.492 HD3 :: 1.492 HE2 :: 2.781 HE3 :: 2.781 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 115.522 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Y65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.27 C 0.22 F 0.2 I 0.13 E 0.09 M 0.01 D 0.01 N 0.01 L 0.01 C Shift Assignments>> C :: 174.300 CA :: 58.150 CB :: 37.970 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 6.822 HA :: 4.487 HB2 :: 3.442 HB3 :: 2.508 HD1 :: 7.184 HD2 :: 7.184 HE1 :: 6.831 HE2 :: 6.831 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 116.431 Ave N Shift Values>> N :: 120.52(4.2) 1.F66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.37 F 0.19 C 0.19 Y 0.13 K 0.04 R 0.02 G 0.02 HN Overlap>> 1.I46 1.I46 C Shift Assignments>> C :: 175.800 CA :: 62.790 CB :: 42.010 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 :: 7.682 HA :: 3.893 HB2 :: 3.558 HB3 :: 2.576 HD1 :: 6.871 HD2 :: 6.871 HE1 :: 6.590 HE2 :: 6.590 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 :: 118.880 Ave N Shift Values>> N :: 120.45(4.18) 1.L67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.58 C 0.4 C Shift Assignments>> C :: 180.300 CA :: 57.510 CB :: 41.090 CG :: 26.500 CD1 :: 25.700 CD2 :: 23.200 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 :: 8.519 HA :: 3.886 HB2 :: 2.064 HB3 :: 1.272 HG :: 1.480 HD11 :: 0.817 HD12 :: 0.817 HD13 :: 0.817 HD21 :: 0.632 HD22 :: 0.632 HD23 :: 0.632 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 :: 112.674 Ave N Shift Values>> N :: 121.86(3.9) 1.Q68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 Q 0.25 K 0.14 E 0.13 R 0.07 I 0.03 C Shift Assignments>> C :: 178.001 CA :: 56.710 CB :: 27.380 CG :: 34.800 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 :: 7.328 HA :: 4.630 HB2 :: 2.068 HB3 :: 2.068 HG2 :: 2.378 HG3 :: 2.378 HE21 :: 7.433 HE22 :: 6.653 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 :: 116.208 NE2 :: 108.700 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.R69 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> L 0.33 K 0.29 C 0.24 R 0.12 C Shift Assignments>> C :: 176.200 CA :: 55.720 CB :: 27.930 CG :: 26.050 CD :: 42.050 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 :: 7.463 HA :: 3.893 HB2 :: 1.538 HB3 :: 1.313 HG2 :: 1.907 HG3 :: 1.907 HD2 :: 2.940 HD3 :: 2.940 HH11 :: 7.398 HH12 :: 7.398 HH21 :: 7.269 HH22 :: 7.269 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 :: 117.971 NH1 :: 114.700(A) NH2 :: 114.700(A) 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.F70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.27 I 0.26 F 0.25 C 0.17 L 0.01 C Shift Assignments>> C :: 176.001 CA :: 59.760 CB :: 39.120 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 :: 7.496 HA :: 4.084 HB2 :: 3.313 HB3 :: 2.937 HD1 :: 7.300 HD2 :: 7.300 HE1 :: 6.610 HE2 :: 6.610 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 :: 115.783 Ave N Shift Values>> N :: 120.45(4.18) 1.E71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.56 E 0.21 M 0.2 HN Overlap>> 1.E101 1.E101 C Shift Assignments>> C :: 175.700 CA :: 56.710 CB :: 33.010 CG :: 36.680 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 :: 7.625 HA :: 4.371 HB2 :: 1.805 HB3 :: 1.941 HG2 :: 2.214 HG3 :: 2.214 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 120.313 Ave N Shift Values>> N :: 120.67(3.48) 1.S72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.I97 1.I97 C Shift Assignments>> C :: 175.300 CA :: 61.730 CB :: 62.920 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.774 HA :: 4.275 HB2 :: 3.886 HB3 :: 3.886 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 :: 122.457 Ave N Shift Values>> N :: 116.28(3.52) 1.G73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.73 L 0.14 R 0.03 C 0.03 F 0.01 D 0.01 C Shift Assignments>> C :: 174.300 CA :: 44.970 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.687 HA2 :: 4.166 HA3 :: 3.722 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.225 Ave N Shift Values>> N :: 109.67(3.87) 1.A74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.87 L 0.06 C 0.04 M 0.01 C Shift Assignments>> C :: 175.900 CA :: 51.820 CB :: 20.890 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.771 HA :: 4.323 HB1 :: 1.429 HB2 :: 1.429 HB3 :: 1.429 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.808 Ave N Shift Values>> N :: 123.23(3.54) 1.R75 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Anomalous PRTL>> R 0.54 C 0.32 K 0.08 G 0.03 C Shift Assignments>> C :: 175.800 CA :: 54.820 CB :: 30.660 CG :: 27.040 CD :: 42.830 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 :: 8.241 HA :: 4.521 HB2 :: 1.996 HB3 :: 1.798 HG2 :: 1.490 HG3 :: 1.286 HD2 :: 3.268 HD3 :: 3.072 HE :: 10.860(S) HH11 :: 6.550 HH12 :: 6.550 HH21 :: 6.680 HH22 :: 6.680 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 :: 117.062 NH1 :: 114.800(A) NH2 :: 114.800(A) 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.V76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.61 C 0.38 C Shift Assignments>> C :: 177.300 CA :: 61.650 CB :: 32.620 CG1 :: 21.720 CG2 :: 20.060 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 :: 7.930 HA :: 4.009 HB :: 1.927 HG11 :: 0.858 HG12 :: 0.858 HG13 :: 0.858 HG21 :: 0.860 HG22 :: 0.860 HG23 :: 0.860 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 :: 114.586 Ave N Shift Values>> N :: 121.14(4.54) 1.L77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.52 C 0.27 R 0.1 A 0.07 G 0.01 C Shift Assignments>> C :: 178.100 CA :: 55.120 CB :: 42.180 CG :: 27.510 CD1 :: 25.700 CD2 :: 22.300 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 :: 8.258 HA :: 4.473 HB2 :: 1.716 HB3 :: 1.470 HG :: 1.637 HD11 :: 0.422 HD12 :: 0.422 HD13 :: 0.422 HD21 :: 0.234 HD22 :: 0.234 HD23 :: 0.234 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 :: 123.954 Ave N Shift Values>> N :: 121.86(3.9) 1.T78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.82 C 0.17 C Shift Assignments>> C :: 176.001 CA :: 60.690 CB :: 71.060 CG2 :: 21.930 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 9.881 HA :: 4.282 HB :: 4.835 HG21 :: 1.341 HG22 :: 1.341 HG23 :: 1.341 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 :: 112.962 Ave N Shift Values>> N :: 115.42(4.75) 1.A79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.61 A 0.3 I 0.04 C 0.02 C Shift Assignments>> C :: 180.500 CA :: 55.400 CB :: 17.830 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.029 HA :: 4.220 HB1 :: 1.457 HB2 :: 1.457 HB3 :: 1.457 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.851 Ave N Shift Values>> N :: 123.23(3.54) 1.S80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 177.600 CA :: 61.460 CB :: 62.600 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.441 HA :: 4.248 HB2 :: 3.913 HB3 :: 3.913 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 112.817 Ave N Shift Values>> N :: 116.28(3.52) 1.E81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.71 E 0.14 I 0.1 M 0.03 C Shift Assignments>> C :: 179.800 CA :: 59.300 CB :: 31.370 CG :: 38.240 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 :: 8.047 HA :: 4.104 HB2 :: 2.610 HB3 :: 1.852 HG2 :: 2.820 HG3 :: 2.520 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 123.054 Ave N Shift Values>> N :: 120.67(3.48) 1.T82 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 :: 176.200 CA :: 67.760 CB :: 67.800 CG2 :: 22.350 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 :: 8.812 HA :: 3.647 HB :: 4.220 HG21 :: 1.068 HG22 :: 1.068 HG23 :: 1.068 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 114.612 Ave N Shift Values>> N :: 115.42(4.75) 1.K83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 K 0.44 R 0.09 C Shift Assignments>> C :: 179.800 CA :: 59.630 CB :: 32.350 CG :: 24.900 CD :: 28.910 CE :: 42.050 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 :: 8.109 HA :: 3.961 HB2 :: 2.043 HB3 :: 1.921 HG2 :: 1.507 HG3 :: 1.559 HD2 :: 1.660 HD3 :: 1.660 HE2 :: 2.978 HE3 :: 2.978 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 :: 121.725 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.T84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.97 C 0.02 C Shift Assignments>> C :: 176.600 CA :: 66.310 CB :: 68.820 CG2 :: 21.670 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 :: 8.203 HA :: 3.961 HB :: 4.289 HG21 :: 1.272 HG22 :: 1.272 HG23 :: 1.272 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 :: 116.251 Ave N Shift Values>> N :: 115.42(4.75) 1.F85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.29 F 0.25 C 0.19 I 0.17 E 0.03 D 0.01 L 0.01 C Shift Assignments>> C :: 177.700 CA :: 58.590 CB :: 38.580 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 :: 8.042 HA :: 4.302 HB2 :: 3.374 HB3 :: 3.572 HD1 :: 7.130 HD2 :: 7.130 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 :: 125.025 Ave N Shift Values>> N :: 120.45(4.18) 1.L86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.49 C 0.45 R 0.04 C Shift Assignments>> C :: 177.900 CA :: 58.990 CB :: 42.010 CG :: 27.140 CD1 :: 25.360 CD2 :: 23.600 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 :: 8.516 HA :: 3.777 HB2 :: 1.436 HB3 :: 1.846 HG :: 1.550 HD11 :: 0.676 HD12 :: 0.676 HD13 :: 0.676 HD21 :: 0.762 HD22 :: 0.762 HD23 :: 0.762 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 119.476 Ave N Shift Values>> N :: 121.86(3.9) 1.A87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.5 M 0.44 C 0.02 I 0.02 C Shift Assignments>> C :: 179.900 CA :: 54.580 CB :: 18.210 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.207 HA :: 4.132 HB1 :: 1.491 HB2 :: 1.491 HB3 :: 1.491 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 117.838 Ave N Shift Values>> N :: 123.23(3.54) 1.A88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.73 M 0.22 C 0.02 C Shift Assignments>> C :: 178.500 CA :: 53.810 CB :: 18.980 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.588 HA :: 4.227 HB1 :: 1.538 HB2 :: 1.538 HB3 :: 1.538 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 117.605 Ave N Shift Values>> N :: 123.23(3.54) 1.A89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.53 A 0.29 C 0.12 K 0.03 C Shift Assignments>> C :: 178.500 CA :: 52.990 CB :: 22.470 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.777 HA :: 4.446 HB1 :: 1.538 HB2 :: 1.538 HB3 :: 1.538 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 117.837 Ave N Shift Values>> N :: 123.23(3.54) 1.D90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.29 D 0.28 L 0.11 F 0.11 Y 0.1 C 0.08 C Shift Assignments>> C :: 176.400 CA :: 54.090 CB :: 39.780 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 :: 8.351 HA :: 4.657 HB2 :: 2.862 HB3 :: 2.310 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 :: 116.121 Ave N Shift Values>> N :: 120.65(3.86) 1.H91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.17 E 0.16 R 0.16 Q 0.15 C 0.14 K 0.09 M 0.07 I 0.01 C Shift Assignments>> C :: 176.200 CA :: 56.870 CB :: 30.110 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 :: 8.507 HA :: 4.650 HB2 :: 3.325 HB3 :: 3.377 HD2 :: 7.255 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 126.351 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.D92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.36 D 0.29 L 0.1 F 0.08 Y 0.07 C 0.07 C Shift Assignments>> C :: 178.100 CA :: 53.400 CB :: 39.780 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 :: 8.590 HA :: 4.630 HB2 :: 3.081 HB3 :: 2.630 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 :: 116.226 Ave N Shift Values>> N :: 120.65(3.86) 1.G93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.08 L 0.04 A 0.02 P 0.02 C Shift Assignments>> C :: 175.001 CA :: 47.450 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.639 HA2 :: 3.818 HA3 :: 3.913 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.464 Ave N Shift Values>> N :: 109.67(3.87) 1.D94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.33 N 0.29 L 0.13 F 0.08 Y 0.06 C 0.06 K 0.01 C Shift Assignments>> C :: 177.600 CA :: 53.400 CB :: 40.210 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 :: 8.341 HA :: 4.466 HB2 :: 2.842 HB3 :: 2.430 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 :: 120.318 Ave N Shift Values>> N :: 120.65(3.86) 1.G95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.07 C 0.03 C Shift Assignments>> C :: 172.600 CA :: 45.980 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 10.117 HA2 :: 3.456 HA3 :: 4.010 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.269 Ave N Shift Values>> N :: 109.67(3.87) 1.K96 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.65 K 0.2 A 0.13 C Shift Assignments>> C :: 174.800 CA :: 53.980 CB :: 36.280 CG :: 23.080 CD :: 29.540 CE :: 41.520 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 :: 7.920 HA :: 4.739 HB2 :: 1.488 HB3 :: 1.655 HG2 :: 0.980 HG3 :: 0.810 HD2 :: 1.144 HD3 :: 0.796(S) HE2 :: 2.003(S) HE3 :: 2.003(S) 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 :: 116.222 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.I97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.64 C 0.35 HN Overlap>> 1.S72 1.S72 C Shift Assignments>> C :: 176.400 CA :: 60.640 CB :: 39.780 CG1 :: 26.880 CG2 :: 17.970 CD1 :: 14.920 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 :: 8.848 HA :: 4.985 HB :: 2.071 HG12 :: 0.749 HG13 :: 1.547 HG21 :: 1.238 HG22 :: 1.238 HG23 :: 1.238 HD11 :: 0.655 HD12 :: 0.655 HD13 :: 0.655 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 :: 122.534 Ave N Shift Values>> N :: 121.46(4.28) 1.G98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.4 L 0.26 R 0.17 C 0.04 F 0.03 D 0.03 Y 0.01 C Shift Assignments>> C :: 174.300 CA :: 44.310 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.857 HA2 :: 4.766 HA3 :: 4.139 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 116.976 Ave N Shift Values>> N :: 109.67(3.87) 1.A99 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> M 0.66 A 0.21 I 0.08 C 0.03 C Shift Assignments>> C :: 180.500 CA :: 56.000 CB :: 17.830 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.545 HA :: 2.630(S) HB1 :: 0.651 HB2 :: 0.651 HB3 :: 0.651 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.478 Ave N Shift Values>> N :: 123.23(3.54) 1.E100 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.4 C 0.37 E 0.18 K 0.02 C Shift Assignments>> C :: 179.200 CA :: 59.860 CB :: 27.910 CG :: 36.850 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 :: 8.634 HA :: 4.002 HB2 :: 2.028 HB3 :: 2.028 HG2 :: 2.211 HG3 :: 2.370 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 117.812 Ave N Shift Values>> N :: 120.67(3.48) 1.E101 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.39 C 0.37 E 0.19 K 0.02 HN Overlap>> 1.E71 1.E71 C Shift Assignments>> C :: 180.000 CA :: 59.870 CB :: 27.980 CG :: 36.830 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 :: 7.674 HA :: 4.009 HB2 :: 2.023 HB3 :: 2.023 HG2 :: 2.220 HG3 :: 2.370 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 120.408 Ave N Shift Values>> N :: 120.67(3.48) 1.F102 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.49 F 0.17 Y 0.17 C 0.14 C Shift Assignments>> C :: 175.300 CA :: 62.060 CB :: 39.830 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 :: 8.710 HA :: 4.002 HB2 :: 3.231 HB3 :: 3.231 HD1 :: 7.230 HD2 :: 7.230 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 :: 120.204 Ave N Shift Values>> N :: 120.45(4.18) 1.Q103 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 K 0.21 Q 0.18 R 0.1 I 0.02 P 0.02 E 0.01 M 0.01 C Shift Assignments>> C :: 177.001 CA :: 59.820 CB :: 28.090 CG :: 33.340 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 :: 7.969 HA :: 3.415 HB2 :: 2.139 HB3 :: 2.139 HG2 :: 2.151 HG3 :: 2.151 HE21 :: 6.950 HE22 :: 7.346 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 :: 117.609 NE2 :: 111.300 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.E104 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.36 C 0.36 I 0.13 K 0.07 Q 0.04 M 0.01 C Shift Assignments>> C :: 178.900 CA :: 58.940 CB :: 29.460 CG :: 36.260 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 :: 8.087 HA :: 3.941 HB2 :: 2.009 HB3 :: 2.009 HG2 :: 2.220 HG3 :: 2.360 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 :: 116.692 Ave N Shift Values>> N :: 120.67(3.48) 1.M105 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.59 M 0.38 A 0.02 C Shift Assignments>> C :: 177.900 CA :: 58.210 CB :: 31.860 CG :: 32.720 CE :: 18.700 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 7.832 HA :: 4.166 HB2 :: 2.255 HB3 :: 2.125 HG2 :: 2.632 HG3 :: 2.632 HE1 :: 2.013 HE2 :: 2.013 HE3 :: 2.013 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 118.344 Ave N Shift Values>> N :: 120.09(3.57) 1.V106 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.72 C 0.27 C Shift Assignments>> C :: 177.200 CA :: 64.920 CB :: 31.150 CG1 :: 23.820 CG2 :: 21.400 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 :: 7.625 HA :: 2.965 HB :: 1.347 HG11 :: 0.291 HG12 :: 0.291 HG13 :: 0.291 HG21 :: 0.688 HG22 :: 0.688 HG23 :: 0.688 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 :: 118.321 Ave N Shift Values>> N :: 121.14(4.54) 1.Q107 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 Q 0.25 K 0.22 E 0.19 M 0.02 R 0.02 I 0.01 C Shift Assignments>> C :: 175.900 CA :: 56.730 CB :: 28.970 CG :: 34.800 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 :: 7.590 HA :: 4.268 HB2 :: 2.098 HB3 :: 1.948 HG2 :: 2.228 HG3 :: 2.398 HE21 :: 7.216 HE22 :: 6.659 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 :: 114.806 NE2 :: 110.200 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.S108 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.97 T 0.02 C Shift Assignments>> C :: 179.200 CA :: 60.880 CB :: 64.980 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.468 HA :: 4.233 HB2 :: 3.960 HB3 :: 3.960 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 :: 120.561 Ave N Shift Values>> N :: 116.28(3.52) 2.CA1 Overall Status: Residue type CA not supported. ########################################################################### Overall Results: #Consistent: 97 #Clerical: 0 #Suspicious: 7 #Anomalous: 4 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 107 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 107 #Suspicious: 1 C Shift Results: #Consistent: 429 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 736 #Duplicate: 0 #Unknown: 0 #Suspicious: 10 #Anomalous: 0 N Shift Results: #Consistent: 111 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 8 Error Summary: 1.R16 NH1 = 114.200(A), Expected = 73.82, Std = 4.6200, ChiSquare = 2.3258e-18 1.R16 NH2 = 114.200(A), Expected = 73.26, Std = 3.3200, ChiSquare = 6.1428e-35 1.P26 HA = 2.637(S), Expected = 4.40, Std = 0.3300, ChiSquare = 9.1712e-08 1.P26 HB2 = 0.924(S), Expected = 2.08, Std = 0.3500, ChiSquare = 9.5705e-04 1.S33 HB2 = 2.924(S), Expected = 3.88, Std = 0.2500, ChiSquare = 1.3130e-04 1.F47 SRO Rule Break>> HA > HB3 : 0.99548625359048 1.R48 NH1 = 114.500(A), Expected = 73.82, Std = 4.6200, ChiSquare = 1.3063e-18 1.R48 NH2 = 114.500(A), Expected = 73.26, Std = 3.3200, ChiSquare = 1.9931e-35 1.D51 HB2 = 1.293(S), Expected = 2.72, Std = 0.2600, ChiSquare = 4.0545e-08 1.G56 H = 10.491(S), Expected = 8.33, Std = 0.6500, ChiSquare = 8.8541e-04 1.R69 NH1 = 114.700(A), Expected = 73.82, Std = 4.6200, ChiSquare = 8.8715e-19 1.R69 NH2 = 114.700(A), Expected = 73.26, Std = 3.3200, ChiSquare = 9.3691e-36 1.R75 HE = 10.860(S), Expected = 7.40, Std = 0.6300, ChiSquare = 3.9726e-08 1.R75 NH1 = 114.800(A), Expected = 73.82, Std = 4.6200, ChiSquare = 7.3061e-19 1.R75 NH2 = 114.800(A), Expected = 73.26, Std = 3.3200, ChiSquare = 6.4149e-36 1.K96 HD3 = 0.796(S), Expected = 1.60, Std = 0.2200, ChiSquare = 2.5764e-04 1.K96 HE2 = 2.003(S), Expected = 2.92, Std = 0.1900, ChiSquare = 1.3908e-06 1.K96 HE3 = 2.003(S), Expected = 2.91, Std = 0.2000, ChiSquare = 5.7603e-06 1.A99 HA = 2.630(S), Expected = 4.26, Std = 0.4400, ChiSquare = 2.1177e-04