Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.A1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.85 M 0.11 C 0.01 C Shift Assignments>> C :: 179.362 CA :: 52.661 CB :: 19.087 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.880 HA :: 4.330 HB1 :: 1.550 HB2 :: 1.550 HB3 :: 1.550 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.531 Ave N Shift Values>> N :: 123.23(3.54) 1.G2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.06 C 0.04 C Shift Assignments>> C :: 174.294 CA :: 46.390 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.712 HA2 :: 3.890 HA3 :: 3.790 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.109 Ave N Shift Values>> N :: 109.67(3.87) 1.E3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.1 Q 0.1 R 0.09 M 0.09 K 0.09 E 0.07 L 0.07 W 0.07 C 0.06 F 0.05 Y 0.05 D 0.03 S 0.03 N 0.01 HN Overlap>> 1.D76 1.D76 C Shift Assignments>> C :: 176.459 CA :: 56.530 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 :: 8.385 HA :: 4.270 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 :: 120.085 Ave N Shift Values>> N :: 120.67(3.48) 1.N4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.51 C 0.12 D 0.11 Y 0.08 F 0.07 L 0.03 E 0.02 M 0.01 C Shift Assignments>> C :: 175.023 CA :: 53.552 CB :: 38.214 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.561 HA :: 4.470 HB2 :: 2.730 HB3 :: 2.730 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 :: 119.735 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.65 C 0.28 A 0.02 R 0.01 G 0.01 HN Overlap>> 1.F7 1.F7 C Shift Assignments>> C :: 176.716 CA :: 55.406 CB :: 42.151 CG :: 26.600 CD1 :: 23.300 CD2 :: 24.700 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 :: 7.900 HA :: 4.090 HB2 :: 1.150 HB3 :: 1.300 HG :: 1.250 HD11 :: 0.610 HD12 :: 0.610 HD13 :: 0.610 HD21 :: 0.700 HD22 :: 0.700 HD23 :: 0.700 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 :: 121.239 Ave N Shift Values>> N :: 121.86(3.9) 1.Y6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.61 C 0.38 C Shift Assignments>> C :: 175.573 CA :: 57.816 CB :: 38.175 CD1 :: 133.000 CD2 :: 133.000 CE1 :: 118.100 CE2 :: 118.100 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 7.994 HA :: 4.420 HB2 :: 2.750 HB3 :: 2.900 HD1 :: 6.950 HD2 :: 6.950 HE1 :: 6.740 HE2 :: 6.740 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 118.927 Ave N Shift Values>> N :: 120.52(4.2) 1.F7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.4 Y 0.38 C 0.2 HN Overlap>> 1.L5 1.L5 C Shift Assignments>> C :: 175.588 CA :: 57.633 CB :: 39.406 CD1 :: 131.700 CD2 :: 131.700 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 :: 7.846 HA :: 4.530 HB2 :: 2.920 HB3 :: 3.100 HD1 :: 7.100 HD2 :: 7.100 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 :: 121.185 Ave N Shift Values>> N :: 120.45(4.18) 1.Q8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.3 K 0.28 C 0.23 R 0.06 E 0.05 M 0.04 C Shift Assignments>> C :: 176.193 CA :: 55.901 CB :: 28.849 CG :: 33.700 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.559 HA :: 4.560 HB2 :: 2.140 HB3 :: 1.930 HG2 :: 2.300 HG3 :: 2.300 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 121.583 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.G9 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 :: 174.238 CA :: 45.317 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.108 HA2 :: 3.840 HA3 :: 4.080 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.719 Ave N Shift Values>> N :: 109.67(3.87) 1.A10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.82 M 0.14 C 0.01 HN Overlap>> 1.K89 1.K89 C Shift Assignments>> C :: 177.771 CA :: 52.950 CB :: 18.976 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.306 HA :: 4.210 HB1 :: 1.310 HB2 :: 1.310 HB3 :: 1.310 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.594 Ave N Shift Values>> N :: 123.23(3.54) 1.M11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.5 C 0.32 A 0.16 HN Overlap>> 1.L57 1.L57 C Shift Assignments>> C :: 176.370 CA :: 54.925 CB :: 31.983 CE :: 16.740 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 :: 8.287 HA :: 4.310 HB2 :: 2.310 HB3 :: 2.310 HE1 :: 1.870 HE2 :: 1.870 HE3 :: 1.870 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 :: 117.381 Ave N Shift Values>> N :: 120.09(3.57) 1.D12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.25 K 0.21 D 0.18 F 0.1 R 0.08 Y 0.07 C 0.05 N 0.02 C Shift Assignments>> C :: 177.492 CA :: 55.590 CB :: 41.963 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 :: 8.119 HA :: 4.350 HB2 :: 2.740 HB3 :: 2.590 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 :: 121.987 Ave N Shift Values>> N :: 120.65(3.86) 1.W13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.58 W 0.41 C Shift Assignments>> C :: 177.458 CA :: 58.140 CB :: 27.843 CD1 :: 127.950 CZ2 :: 114.500 CH2 :: 126.000 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 7.828 HA :: 4.360 HB2 :: 3.180 HB3 :: 3.130 HD1 :: 7.450 HE1 :: 9.360 HZ2 :: 6.820 HH2 :: 7.380 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 121.691 NE1 :: 128.780 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.R14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.18 I 0.15 W 0.15 K 0.12 E 0.1 Q 0.09 H 0.08 R 0.06 M 0.01 L 0.01 V 0.01 C Shift Assignments>> C :: 178.635 CA :: 59.489 CB :: 28.628 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 :: 7.108 HA :: 5.010 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 :: 120.492 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.H15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.34 H 0.33 C 0.31 C Shift Assignments>> C :: 176.139 CA :: 58.264 CB :: 29.864 CD2 :: 119.900 CE1 :: 137.100 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 :: 7.686 HA :: 4.250 HB2 :: 3.080 HB3 :: 3.080 HD2 :: 7.000 HE1 :: 7.910 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 :: 116.333 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.K16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.55 C 0.37 R 0.06 C Shift Assignments>> C :: 175.708 CA :: 55.304 CB :: 33.462 CG :: 24.710 CD :: 28.870 CE :: 41.700 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 :: 7.523 HA :: 4.300 HB2 :: 1.840 HB3 :: 1.840 HG2 :: 1.270 HG3 :: 1.330 HD2 :: 1.610 HD3 :: 1.610 HE2 :: 2.920 HE3 :: 2.920 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 :: 116.901 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.11 L 0.1 H 0.09 Q 0.09 R 0.08 K 0.07 D 0.06 E 0.06 W 0.06 C 0.05 F 0.05 Y 0.04 N 0.02 S 0.02 A 0.01 C Shift Assignments>> C :: 175.733 CA :: 55.977 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 6.923 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.000 Ave N Shift Values>> N :: 123.23(3.54) 1.V18 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.C19 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable C Shift Assignments>> C :: 174.895 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) 1.R20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.16 C 0.16 E 0.14 R 0.12 H 0.11 Q 0.09 K 0.07 M 0.04 I 0.03 V 0.02 C Shift Assignments>> C :: 176.786 CA :: 58.649 CB :: 30.107 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 6.679 HA :: 4.210 HB2 :: 1.840 HB3 :: 1.680 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 :: 123.237 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.D21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.31 L 0.21 N 0.11 F 0.1 K 0.08 Y 0.08 C 0.06 C Shift Assignments>> C :: 175.832 CA :: 54.524 CB :: 40.935 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 :: 7.482 HA :: 4.870 HB2 :: 2.930 HB3 :: 2.580 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 115.919 Ave N Shift Values>> N :: 120.65(3.86) 1.E22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 E 0.37 M 0.17 K 0.02 Q 0.01 C Shift Assignments>> C :: 174.650 CA :: 53.984 CB :: 30.725 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 :: 7.571 HA :: 4.470 HB2 :: 1.960 HB3 :: 1.960 HG2 :: 2.330 HG3 :: 2.190 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 118.943 Ave N Shift Values>> N :: 120.67(3.48) 1.D23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.38 N 0.23 L 0.18 C 0.05 K 0.05 F 0.04 Y 0.02 R 0.01 C Shift Assignments>> C :: 175.488 CA :: 51.535 CB :: 41.302 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 :: 8.880 HA :: 4.470 HB2 :: 2.860 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 :: 122.516 Ave N Shift Values>> N :: 120.65(3.86) 1.P24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.83 C 0.16 C Shift Assignments>> C :: 178.759 CA :: 64.744 CB :: 32.641 CG :: 27.400 CD :: 50.850 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 :: 4.610 HB2 :: 2.170 HB3 :: 2.170 HG2 :: 1.990 HG3 :: 1.990 HD2 :: 3.880 HD3 :: 3.880 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.E25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.3 Q 0.26 K 0.26 R 0.06 E 0.05 M 0.02 I 0.01 C Shift Assignments>> C :: 179.420 CA :: 58.226 CB :: 28.590 CG :: 33.750 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 :: 8.161 HA :: 3.950 HB2 :: 1.940 HB3 :: 2.060 HG2 :: 2.350 HG3 :: 2.460 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 :: 112.380 Ave N Shift Values>> N :: 120.67(3.48) 1.L26 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 :: 176.852 CA :: 57.682 CB :: 41.285 CG :: 26.400 CD1 :: 25.420 CD2 :: 22.950 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 :: 7.951 HA :: 3.780 HB2 :: 1.470 HB3 :: 1.570 HD11 :: 0.540 HD12 :: 0.540 HD13 :: 0.540 HD21 :: 0.760 HD22 :: 0.760 HD23 :: 0.760 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 :: 121.424 Ave N Shift Values>> N :: 121.86(3.9) 1.F27 Overall: Suspicious Typing: Suspicious SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.98 C Shift Assignments>> C :: 172.693 CA :: 58.475 CB :: 37.630 CD1 :: 127.700 CD2 :: 127.700(S) CE1 :: 130.900 CE2 :: 130.900 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 :: 7.031 HA :: 3.410 HB2 :: 1.910 HB3 :: 2.590 HD1 :: 7.210 HD2 :: 7.210 HE1 :: 6.920 HE2 :: 6.920 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 :: 109.840 Ave N Shift Values>> N :: 120.45(4.18) 1.F28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.42 F 0.37 C 0.19 C Shift Assignments>> CA :: 56.458 CB :: 39.573 CD1 :: 132.400 CD2 :: 132.400 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 :: 7.286 HA :: 4.730 HB2 :: 3.170 HB3 :: 3.170 HD1 :: 7.110 HD2 :: 7.110 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 :: 115.925 Ave N Shift Values>> N :: 120.45(4.18) 1.P29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.41 V 0.33 C 0.15 W 0.03 I 0.03 C Shift Assignments>> C :: 176.957 CA :: 63.104 CB :: 31.484 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 :: 4.480 HB2 :: 1.960 HB3 :: 1.870 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.V30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.65 C 0.34 C Shift Assignments>> C :: 175.933 CA :: 62.145 CB :: 32.571 CG1 :: 21.060 CG2 :: 20.850 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.769 HA :: 4.240 HB :: 2.040 HG11 :: 0.953 HG12 :: 0.953 HG13 :: 0.953 HG21 :: 1.040 HG22 :: 1.040 HG23 :: 1.040 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 :: 122.907 Ave N Shift Values>> N :: 121.14(4.54) 1.G31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.49 L 0.24 R 0.13 C 0.04 F 0.03 D 0.02 Y 0.01 C Shift Assignments>> C :: 173.014 CA :: 44.456 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.561 HA2 :: 4.310 HA3 :: 3.810 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 114.075 Ave N Shift Values>> N :: 109.67(3.87) 1.N32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.61 D 0.17 C 0.08 F 0.04 Y 0.04 L 0.03 C Shift Assignments>> C :: 174.517 CA :: 51.985 CB :: 38.917 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.268 HA :: 4.780 HB2 :: 2.770 HB3 :: 2.860 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 :: 115.459 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.S33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.063 CA :: 57.438 CB :: 64.984 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.923 HA :: 4.610 HB2 :: 4.000 HB3 :: 4.070 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 :: 113.446 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 0.87 C 0.06 L 0.05 C Shift Assignments>> C :: 175.172 CA :: 46.957 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.065 HA2 :: 4.290 HA3 :: 3.820 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.507 Ave N Shift Values>> N :: 109.67(3.87) 1.P35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.45 P 0.41 C 0.09 I 0.01 C Shift Assignments>> C :: 178.590 CA :: 65.006 CB :: 31.844 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 :: 4.370 HB2 :: 2.410 HB3 :: 1.970 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.A36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.48 A 0.45 I 0.02 C 0.02 C Shift Assignments>> C :: 179.490 CA :: 54.938 CB :: 18.250 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.549 HA :: 4.130 HB1 :: 1.310 HB2 :: 1.310 HB3 :: 1.310 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.377 Ave N Shift Values>> N :: 123.23(3.54) 1.L37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 C 0.43 HN Overlap>> 1.R49 1.R49 C Shift Assignments>> C :: 180.534 CA :: 57.793 CB :: 40.763 CG :: 26.000 CD1 :: 25.000 CD2 :: 22.600 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 :: 7.914 HA :: 3.990 HB2 :: 1.820 HB3 :: 1.500 HG :: 1.600 HD11 :: 0.940 HD12 :: 0.940 HD13 :: 0.940 HD21 :: 0.850 HD22 :: 0.850 HD23 :: 0.850 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 116.879 Ave N Shift Values>> N :: 121.86(3.9) 1.A38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.52 A 0.43 I 0.02 C 0.01 C Shift Assignments>> C :: 179.139 CA :: 54.502 CB :: 17.618 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.767 HA :: 4.160 HB1 :: 1.450 HB2 :: 1.450 HB3 :: 1.450 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.985 Ave N Shift Values>> N :: 123.23(3.54) 1.Q39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.13 C 0.12 Y 0.11 F 0.1 W 0.09 E 0.06 I 0.05 K 0.05 R 0.05 H 0.04 Q 0.03 V 0.03 T 0.03 M 0.02 L 0.01 C Shift Assignments>> C :: 178.142 CA :: 59.062 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 :: 7.649 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 :: 120.096 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.I40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.94 C 0.05 C Shift Assignments>> C :: 177.296 CA :: 66.116 CB :: 38.202 CG1 :: 27.000 CG2 :: 17.792 CD1 :: 13.890 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 :: 8.356 HA :: 3.330 HB :: 1.900 HG12 :: 0.750 HG13 :: 0.750 HG21 :: 0.842 HG22 :: 0.842 HG23 :: 0.842 HD11 :: 0.935 HD12 :: 0.935 HD13 :: 0.935 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 :: 119.201 Ave N Shift Values>> N :: 121.46(4.28) 1.A41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.65 A 0.27 I 0.04 C 0.02 C Shift Assignments>> C :: 180.415 CA :: 55.358 CB :: 17.489 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.498 HA :: 3.980 HB1 :: 1.490 HB2 :: 1.490 HB3 :: 1.490 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.443 Ave N Shift Values>> N :: 123.23(3.54) 1.D42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.28 Y 0.27 C 0.13 D 0.1 L 0.08 I 0.06 N 0.03 K 0.01 C Shift Assignments>> C :: 179.053 CA :: 57.343 CB :: 39.835 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 :: 7.951 HA :: 4.380 HB2 :: 2.780 HB3 :: 2.510 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 :: 120.023 Ave N Shift Values>> N :: 120.65(3.86) 1.A43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.67 A 0.26 I 0.04 C 0.01 C Shift Assignments>> C :: 179.430 CA :: 55.221 CB :: 17.252 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.414 HA :: 3.480 HB1 :: 0.950 HB2 :: 0.950 HB3 :: 0.950 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.145 Ave N Shift Values>> N :: 123.23(3.54) 1.K44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.35 C 0.26 P 0.11 W 0.06 K 0.06 R 0.03 M 0.02 H 0.02 Q 0.02 E 0.02 C Shift Assignments>> C :: 178.738 CA :: 61.209 CB :: 32.695 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 :: 8.373 HA :: 3.630 HB2 :: 1.880 HB3 :: 1.880 HD2 :: 1.650 HD3 :: 1.650 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 :: 114.982 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.58 C 0.39 C Shift Assignments>> C :: 179.915 CA :: 57.885 CB :: 41.767 CG :: 25.700 CD1 :: 25.200 CD2 :: 23.100 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 :: 7.590 HA :: 4.090 HB2 :: 1.560 HB3 :: 1.980 HG :: 1.940 HD11 :: 0.970 HD12 :: 0.970 HD13 :: 0.970 HD21 :: 0.910 HD22 :: 0.910 HD23 :: 0.910 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 :: 118.402 Ave N Shift Values>> N :: 121.86(3.9) 1.V46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.56 P 0.24 C 0.11 I 0.07 C Shift Assignments>> C :: 178.079 CA :: 66.344 CB :: 30.987 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 :: 7.488 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 121.030 Ave N Shift Values>> N :: 121.14(4.54) 1.C47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> S 0.13 C 0.12 Y 0.11 F 0.11 W 0.09 E 0.06 K 0.05 R 0.05 H 0.04 I 0.04 Q 0.04 M 0.03 V 0.02 T 0.02 L 0.01 C Shift Assignments>> C :: 177.507 CA :: 58.858 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) 1.N48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.25 Y 0.17 F 0.16 D 0.15 C 0.13 L 0.06 I 0.02 E 0.01 M 0.01 C Shift Assignments>> C :: 176.662 CA :: 55.155 CB :: 38.800 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.398 HA :: 4.780 HB2 :: 2.970 HB3 :: 2.970 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 :: 116.142 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.R49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.17 R 0.15 Q 0.14 W 0.12 C 0.12 E 0.11 M 0.08 K 0.07 HN Overlap>> 1.L37 1.L37 C Shift Assignments>> C :: 175.930 CA :: 54.994 CB :: 30.159 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 :: 7.871 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 :: 116.929 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.C50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.1 K 0.09 W 0.09 R 0.08 C 0.08 F 0.08 H 0.07 Q 0.07 Y 0.07 M 0.06 S 0.05 L 0.04 D 0.02 I 0.01 C Shift Assignments>> CA :: 57.276 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.966 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 :: 132.635 Ave N Shift Values>> N :: 120.17(4.64) 1.P51 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.V52 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.T53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.51 T 0.32 A 0.13 S 0.02 C Shift Assignments>> C :: 177.483 CA :: 56.644 CB :: 68.168 CG2 :: 22.060 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>> HA :: 3.560 HB :: 4.250 HG21 :: 1.300 HG22 :: 1.300 HG23 :: 1.300 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) 1.T54 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 :: 176.753 CA :: 66.743 CB :: 68.072 CG2 :: 21.560 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 :: 8.287 HA :: 3.830 HB :: 3.960 HG21 :: 1.130 HG22 :: 1.130 HG23 :: 1.130 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 :: 118.446 Ave N Shift Values>> N :: 115.42(4.75) 1.E55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.2 T 0.15 V 0.14 C 0.1 S 0.07 F 0.06 Y 0.06 W 0.05 P 0.02 E 0.02 R 0.01 K 0.01 H 0.01 Q 0.01 C Shift Assignments>> C :: 179.582 CA :: 60.925 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 :: 9.239 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 :: 126.243 Ave N Shift Values>> N :: 120.67(3.48) 1.C56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.33 T 0.21 S 0.17 I 0.14 P 0.09 C 0.02 C Shift Assignments>> C :: 175.093 CA :: 66.217 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.816 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 :: 130.218 Ave N Shift Values>> N :: 120.17(4.64) 1.L57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 L 0.43 R 0.04 HN Overlap>> 1.M11 1.M11 C Shift Assignments>> C :: 178.512 CA :: 57.958 CB :: 41.629 CG :: 26.770 CD1 :: 22.800 CD2 :: 25.900 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 :: 8.286 HA :: 3.890 HB2 :: 1.570 HB3 :: 1.570 HG :: 1.920 HD11 :: 0.970 HD12 :: 0.970 HD13 :: 0.970 HD21 :: 1.000 HD22 :: 1.000 HD23 :: 1.000 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 :: 117.300 Ave N Shift Values>> N :: 121.86(3.9) 1.S58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.269 CA :: 61.831 CB :: 62.663 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.124 HA :: 3.980 HB2 :: 3.890 HB3 :: 3.810 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 :: 111.461 Ave N Shift Values>> N :: 116.28(3.52) 1.W59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.53 C 0.46 C Shift Assignments>> C :: 179.620 CA :: 62.197 CB :: 29.061 CD1 :: 127.250 CZ2 :: 115.250 CZ3 :: 120.000 CH2 :: 124.760 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 8.237 HA :: 4.190 HB2 :: 3.810 HB3 :: 3.520 HD1 :: 7.470 HE1 :: 10.490 HZ2 :: 7.520 HZ3 :: 7.680 HH2 :: 7.210 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 122.360 NE1 :: 130.500 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.A60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.66 A 0.27 I 0.03 C 0.01 C Shift Assignments>> C :: 180.233 CA :: 55.094 CB :: 17.198 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.525 HA :: 3.090 HB1 :: 1.070 HB2 :: 1.070 HB3 :: 1.070 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.008 Ave N Shift Values>> N :: 123.23(3.54) 1.L61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 C 0.38 R 0.05 C Shift Assignments>> C :: 180.226 CA :: 57.302 CB :: 41.840 CG :: 26.600 CD1 :: 26.000 CD2 :: 22.800 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 :: 8.460 HA :: 3.990 HB2 :: 1.830 HB3 :: 1.380 HG :: 1.800 HD11 :: 0.800 HD12 :: 0.800 HD13 :: 0.800 HD21 :: 0.840 HD22 :: 0.840 HD23 :: 0.840 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 :: 117.023 Ave N Shift Values>> N :: 121.86(3.9) 1.N62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.21 Y 0.2 F 0.18 C 0.15 D 0.13 L 0.05 I 0.02 E 0.02 M 0.01 C Shift Assignments>> C :: 177.252 CA :: 55.516 CB :: 38.653 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.566 HA :: 4.410 HB2 :: 2.800 HB3 :: 2.630 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 117.098 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.T63 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> T 0.75 C 0.23 C Shift Assignments>> C :: 175.090 CA :: 61.450 CB :: 69.005 CG2 :: 19.140 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 :: 7.595 HA :: 3.830 HB :: 4.190 HG21 :: 0.140(S) HG22 :: 0.140(S) HG23 :: 0.140(S) 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 :: 107.192 Ave N Shift Values>> N :: 115.42(4.75) 1.G64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.85 C 0.06 L 0.04 A 0.01 C Shift Assignments>> C :: 175.374 CA :: 47.102 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.076 HA2 :: 3.720 HA3 :: 3.720 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.967 Ave N Shift Values>> N :: 109.67(3.87) 1.Q65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.28 N 0.23 D 0.12 L 0.06 M 0.05 H 0.04 C 0.03 R 0.03 Q 0.03 K 0.02 W 0.02 F 0.01 Y 0.01 E 0.01 C Shift Assignments>> C :: 175.335 CA :: 53.093 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 :: 7.938 HA :: 4.280 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 :: 116.716 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.D66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.24 L 0.23 K 0.17 F 0.11 Y 0.08 C 0.05 N 0.04 R 0.03 C Shift Assignments>> C :: 175.332 CA :: 55.221 CB :: 41.460 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 :: 8.212 HA :: 4.590 HB2 :: 2.640 HB3 :: 2.620 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 127.180 Ave N Shift Values>> N :: 120.65(3.86) 1.S67 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 :: 175.041 CA :: 56.983 CB :: 65.824 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.937 HA :: 5.010 HB2 :: 4.040 HB3 :: 4.040 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 :: 112.521 Ave N Shift Values>> N :: 116.28(3.52) 1.G68 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 :: 173.901 CA :: 45.310 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.232 HA2 :: 3.980 HA3 :: 3.690 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.277 Ave N Shift Values>> N :: 109.67(3.87) 1.V69 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 :: 173.584 CA :: 63.069 CB :: 32.267 CG1 :: 19.290 CG2 :: 20.630 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.992 HA :: 3.420 HB :: 2.270 HG11 :: 0.970 HG12 :: 0.970 HG13 :: 0.970 HG21 :: 1.025 HG22 :: 1.025 HG23 :: 1.025 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 123.161 Ave N Shift Values>> N :: 121.14(4.54) 1.W70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.82 W 0.17 C Shift Assignments>> C :: 177.551 CA :: 61.062 CB :: 33.168 CD1 :: 127.700 CZ2 :: 114.300 CZ3 :: 124.690 CH2 :: 124.300 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 7.986 HA :: 4.360 HD1 :: 6.970 HE1 :: 10.390 HZ2 :: 7.910 HZ3 :: 7.200 HH2 :: 7.460 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 123.965 NE1 :: 130.200 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.G71 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> P 0.35 G 0.32 A 0.13 C 0.09 N 0.04 L 0.01 D 0.01 C Shift Assignments>> C :: 173.178 CA :: 48.227 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) 1.M73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.76 M 0.14 E 0.08 C Shift Assignments>> C :: 176.017 CA :: 54.711 CB :: 37.545 CG :: 33.570 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 :: 8.178 HA :: 5.150 HB2 :: 2.060 HB3 :: 2.060 HG2 :: 2.560 HG3 :: 2.660 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 :: 117.504 Ave N Shift Values>> N :: 120.09(3.57) 1.S74 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 :: 174.853 CA :: 57.180 CB :: 65.446 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.725 HA :: 4.440 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 :: 120.117 Ave N Shift Values>> N :: 116.28(3.52) 1.E75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.19 I 0.19 W 0.14 K 0.1 E 0.09 Q 0.08 H 0.07 R 0.06 L 0.01 V 0.01 C Shift Assignments>> C :: 179.486 CA :: 59.782 CB :: 28.524 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 :: 9.490 HA :: 4.010 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.752 Ave N Shift Values>> N :: 120.67(3.48) 1.D76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.1 E 0.09 F 0.09 C 0.09 Y 0.08 K 0.08 R 0.08 H 0.07 Q 0.07 S 0.06 M 0.05 L 0.03 D 0.01 I 0.01 HN Overlap>> 1.E3 1.E3 C Shift Assignments>> C :: 179.230 CA :: 57.562 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 :: 8.482 HA :: 4.430 HB2 :: 2.540 HB3 :: 2.640 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 :: 120.126 Ave N Shift Values>> N :: 120.65(3.86) 1.E77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.13 C 0.12 Y 0.11 F 0.1 W 0.09 E 0.06 K 0.05 I 0.05 R 0.05 H 0.04 Q 0.03 V 0.03 T 0.03 M 0.02 L 0.01 C Shift Assignments>> C :: 180.284 CA :: 59.026 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 :: 7.768 HA :: 4.050 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.395 Ave N Shift Values>> N :: 120.67(3.48) 1.R78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.22 I 0.2 W 0.16 E 0.08 K 0.07 H 0.06 R 0.06 Q 0.05 V 0.04 M 0.01 P 0.01 C Shift Assignments>> C :: 178.123 CA :: 60.620 CB :: 29.274 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 :: 8.304 HA :: 4.090 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 118.113 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.R79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.21 W 0.17 E 0.11 I 0.09 R 0.09 H 0.08 Q 0.06 K 0.06 V 0.05 M 0.02 C Shift Assignments>> C :: 178.925 CA :: 60.049 CB :: 29.977 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 :: 7.840 HA :: 3.980 HB2 :: 2.010 HB3 :: 1.890 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 119.609 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.A80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.49 A 0.46 I 0.02 C 0.01 HN Overlap>> 1.L81 1.L81 C Shift Assignments>> C :: 179.769 CA :: 54.551 CB :: 17.881 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.662 HA :: 4.130 HB1 :: 1.490 HB2 :: 1.490 HB3 :: 1.490 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.480 Ave N Shift Values>> N :: 123.23(3.54) 1.L81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.57 C 0.37 R 0.03 G 0.01 HN Overlap>> 1.A80 1.A80 C Shift Assignments>> C :: 178.516 CA :: 57.580 CB :: 42.158 CG :: 26.700 CD1 :: 24.700 CD2 :: 25.100 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 :: 7.668 HA :: 4.080 HB2 :: 1.740 HB3 :: 1.840 HG :: 1.690 HD11 :: 0.950 HD12 :: 0.950 HD13 :: 0.950 HD21 :: 0.910 HD22 :: 0.910 HD23 :: 0.910 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 120.534 Ave N Shift Values>> N :: 121.86(3.9) 1.K82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.22 K 0.14 W 0.11 V 0.1 R 0.1 M 0.09 H 0.08 E 0.07 Q 0.04 HN Overlap>> 1.R87 1.R87 C Shift Assignments>> C :: 178.839 CA :: 59.034 CB :: 32.200 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 :: 8.075 HA :: 4.030 HB2 :: 1.880 HB3 :: 1.880 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 :: 119.127 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.R83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 C 0.43 K 0.05 G 0.05 C Shift Assignments>> C :: 178.002 CA :: 58.100 CB :: 30.209 CG :: 26.700 CD :: 43.300 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 :: 7.847 HA :: 4.160 HB2 :: 1.900 HB3 :: 1.800 HG2 :: 1.620 HG3 :: 1.710 HD2 :: 3.200 HD3 :: 3.200 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 119.025 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.R84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.15 E 0.15 C 0.14 R 0.13 H 0.12 Q 0.11 K 0.07 M 0.04 I 0.02 V 0.01 C Shift Assignments>> C :: 177.873 CA :: 58.105 CB :: 30.113 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 :: 8.058 HA :: 4.140 HB2 :: 1.920 HB3 :: 1.920 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 :: 120.470 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.N85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.46 D 0.12 C 0.12 Y 0.1 F 0.09 L 0.03 E 0.02 M 0.01 C Shift Assignments>> C :: 175.999 CA :: 53.856 CB :: 38.309 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.389 HA :: 4.600 HB2 :: 2.680 HB3 :: 2.830 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 :: 118.754 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.A86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.76 M 0.2 C 0.01 C Shift Assignments>> C :: 178.460 CA :: 53.334 CB :: 18.710 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.963 HA :: 4.260 HB1 :: 1.460 HB2 :: 1.460 HB3 :: 1.460 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.200 Ave N Shift Values>> N :: 123.23(3.54) 1.R87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.15 R 0.15 E 0.14 W 0.14 C 0.12 Q 0.12 M 0.07 K 0.06 HN Overlap>> 1.K82 1.K82 C Shift Assignments>> C :: 177.144 CA :: 56.761 CB :: 30.367 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 :: 8.075 HA :: 4.320 HB2 :: 1.940 HB3 :: 1.880 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 119.026 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.T88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.92 C 0.07 C Shift Assignments>> C :: 174.815 CA :: 62.486 CB :: 69.579 CG2 :: 21.550 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 :: 8.062 HA :: 4.250 HB :: 4.250 HG21 :: 1.190 HG22 :: 1.190 HG23 :: 1.190 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 :: 114.814 Ave N Shift Values>> N :: 115.42(4.75) 1.K89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.18 M 0.18 C 0.16 Q 0.11 R 0.1 H 0.09 W 0.07 E 0.05 V 0.02 HN Overlap>> 1.A10 1.A10 C Shift Assignments>> C :: 176.461 CA :: 56.526 CB :: 32.697 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 :: 8.224 HA :: 4.280 HB2 :: 1.840 HB3 :: 1.780 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 123.629 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.85 M 0.11 C 0.01 C Shift Assignments>> C :: 177.800 CA :: 52.548 CB :: 18.990 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.232 HA :: 4.280 HB1 :: 1.410 HB2 :: 1.410 HB3 :: 1.410 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.872 Ave N Shift Values>> N :: 123.23(3.54) 1.R91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.49 C 0.38 K 0.06 G 0.05 C Shift Assignments>> C :: 176.563 CA :: 56.151 CB :: 30.577 CG :: 27.110 CD :: 43.220 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 :: 8.327 HA :: 4.390 HB2 :: 1.780 HB3 :: 1.880 HG2 :: 1.620 HG3 :: 1.670 HD2 :: 2.840 HD3 :: 3.190 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 :: 120.331 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.T92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.9 C 0.09 C Shift Assignments>> C :: 175.058 CA :: 61.809 CB :: 69.784 CG2 :: 21.440 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 :: 8.209 HA :: 4.390 HB :: 4.250 HG21 :: 1.220 HG22 :: 1.220 HG23 :: 1.220 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 :: 114.600 Ave N Shift Values>> N :: 115.42(4.75) 1.G93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.85 L 0.09 C 0.02 R 0.01 C Shift Assignments>> C :: 173.255 CA :: 45.352 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.442 HA2 :: 3.950 HA3 :: 4.070 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.727 Ave N Shift Values>> N :: 109.67(3.87) 1.V94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.73 C 0.26 C Shift Assignments>> C :: 181.186 CA :: 63.526 CB :: 32.810 CG1 :: 19.910 CG2 :: 21.520 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 :: 7.630 HA :: 4.080 HB :: 2.110 HG11 :: 0.850 HG12 :: 0.850 HG13 :: 0.850 HG21 :: 0.890 HG22 :: 0.890 HG23 :: 0.890 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 :: 122.733 Ave N Shift Values>> N :: 121.14(4.54) 2.SF41 Overall Status: Residue type SF4 not supported. ########################################################################### Overall Results: #Consistent: 92 #Clerical: 0 #Suspicious: 2 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 88 #Suspicious: 1 #Mistyped: 0 #Indeterminable: 5 Shift Relative Order (SRO) Results: #Consistent: 94 #Suspicious: 0 C Shift Results: #Consistent: 321 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 H Shift Results: #Consistent: 446 #Duplicate: 0 #Unknown: 0 #Suspicious: 3 #Anomalous: 0 N Shift Results: #Consistent: 86 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.F27 Typing: Suspicious 1.F27 CD2 = 127.700(S), Expected = 131.63, Std = 1.1200, ChiSquare = 4.4992e-04 1.T63 HG21 = 0.140(S), Expected = 1.14, Std = 0.2300, ChiSquare = 1.3749e-05 1.T63 HG22 = 0.140(S), Expected = 1.14, Std = 0.2300, ChiSquare = 1.3749e-05 1.T63 HG23 = 0.140(S), Expected = 1.14, Std = 0.2300, ChiSquare = 1.3749e-05