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: Indeterminable PRTL>> A 0.93 M 0.05 C Shift Assignments>> C :: 173.629 CA :: 51.688 CB :: 19.458 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> HA :: 4.093 HB1 :: 1.515 HB2 :: 1.515 HB3 :: 1.515 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.D2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> D 0.3 L 0.25 K 0.15 F 0.1 Y 0.08 N 0.07 R 0.02 C Shift Assignments>> C :: 175.495 CA :: 54.728 CB :: 41.351 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>> HA :: 4.599 HB2 :: 2.567 HB3 :: 2.674 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) 1.Q3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.41 M 0.25 K 0.24 E 0.07 R 0.01 HN Overlap>> 1.I9 1.I9 C Shift Assignments>> C :: 175.641 CA :: 55.334 CB :: 30.262 CG :: 33.636 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 :: 8.196 HA :: 4.372 HB2 :: 1.933 HB3 :: 2.080 HG2 :: 2.314 HE21 :: 6.846 HE22 :: 7.547 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 118.609 NE2 :: 112.559 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.49 R 0.3 G 0.16 A 0.03 C Shift Assignments>> C :: 177.537 CA :: 54.258 CB :: 43.444 CG :: 27.197 CD1 :: 23.741 CD2 :: 27.146 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 :: 8.289 HA :: 4.585 HB2 :: 1.364 HB3 :: 1.682 HG :: 1.672 HD11 :: 0.847 HD12 :: 0.847 HD13 :: 0.847 HD21 :: 0.887 HD22 :: 0.887 HD23 :: 0.887 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 122.031 Ave N Shift Values>> N :: 121.86(3.9) 1.T5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 175.336 CA :: 60.363 CB :: 71.100 CG2 :: 21.801 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 :: 8.750 HA :: 4.423 HB :: 4.746 HG21 :: 1.303 HG22 :: 1.303 HG23 :: 1.303 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 :: 113.046 Ave N Shift Values>> N :: 115.42(4.75) 1.E6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.45 I 0.43 K 0.07 Q 0.02 M 0.01 HN Overlap>> 2.Q17 2.Q17 C Shift Assignments>> C :: 179.427 CA :: 59.998 CB :: 29.180 CG :: 36.562 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 :: 9.019 HA :: 3.919 HB2 :: 2.024 HG2 :: 2.310 HG3 :: 2.378 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 :: 120.378 Ave N Shift Values>> N :: 120.67(3.48) 1.E7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.58 E 0.36 K 0.04 C Shift Assignments>> C :: 179.224 CA :: 60.135 CB :: 28.996 CG :: 37.058 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 :: 8.728 HA :: 4.016 HB2 :: 1.890 HB3 :: 2.023 HG2 :: 2.250 HG3 :: 2.357 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 :: 119.459 Ave N Shift Values>> N :: 120.67(3.48) 1.Q8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.3 Q 0.28 K 0.28 I 0.06 M 0.02 R 0.01 C Shift Assignments>> C :: 177.526 CA :: 58.611 CB :: 29.129 CG :: 34.870 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 :: 7.716 HA :: 3.758 HB2 :: 1.339 HB3 :: 2.220 HG2 :: 2.186 HG3 :: 2.282 HE21 :: 6.693 HE22 :: 7.604 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 :: 120.674 NE2 :: 111.225 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.I9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 HN Overlap>> 1.Q3 1.Q3 C Shift Assignments>> C :: 177.635 CA :: 66.709 CB :: 38.160 CG1 :: 30.462 CG2 :: 17.281 CD1 :: 13.301 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 :: 8.222 HA :: 3.412 HB :: 1.808 HG12 :: 0.927 HG13 :: 1.750 HG21 :: 1.099 HG22 :: 1.099 HG23 :: 1.099 HD11 :: 0.780 HD12 :: 0.780 HD13 :: 0.780 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 :: 118.607 Ave N Shift Values>> N :: 121.46(4.28) 1.A10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.6 A 0.34 I 0.04 C Shift Assignments>> C :: 180.708 CA :: 55.322 CB :: 17.936 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.908 HA :: 4.134 HB1 :: 1.481 HB2 :: 1.481 HB3 :: 1.481 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.522 Ave N Shift Values>> N :: 123.23(3.54) 1.E11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.52 I 0.26 K 0.12 Q 0.06 M 0.02 C Shift Assignments>> C :: 180.212 CA :: 59.464 CB :: 29.360 CG :: 36.139 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 :: 7.778 HA :: 4.114 HB2 :: 2.074 HG2 :: 2.191 HG3 :: 2.433 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 :: 120.344 Ave N Shift Values>> N :: 120.67(3.48) 1.F12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.99 HN Overlap>> 1.D118 1.D118 C Shift Assignments>> C :: 177.996 CA :: 58.319 CB :: 36.942 CD1 :: 130.316 CD2 :: 130.316 CE1 :: 131.198 CE2 :: 131.198 CZ :: 129.422 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 :: 8.783 HA :: 4.890 HB2 :: 3.474 HB3 :: 3.693 HD1 :: 7.099 HD2 :: 7.099 HE1 :: 7.262 HE2 :: 7.262 HZ :: 7.197 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 :: 120.437 Ave N Shift Values>> N :: 120.45(4.18) 1.K13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.8 R 0.19 C Shift Assignments>> C :: 179.099 CA :: 59.706 CB :: 32.026 CG :: 24.762 CD :: 28.504 CE :: 41.734 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 9.228 HA :: 3.727 HB2 :: 1.782 HB3 :: 1.922 HG2 :: 0.730 HG3 :: 1.110 HD2 :: 1.161 HD3 :: 1.259 HE2 :: 2.615 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 :: 121.646 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.5 I 0.24 K 0.13 Q 0.08 M 0.02 C Shift Assignments>> C :: 178.778 CA :: 59.494 CB :: 29.273 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 :: 8.062 HA :: 4.018 HB2 :: 2.164 HG2 :: 2.349 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 :: 120.618 Ave N Shift Values>> N :: 120.67(3.48) 1.A15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.61 M 0.33 I 0.02 L 0.01 V 0.01 C Shift Assignments>> C :: 178.939 CA :: 55.051 CB :: 19.282 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.645 HA :: 4.297 HB1 :: 1.678 HB2 :: 1.678 HB3 :: 1.678 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.957 Ave N Shift Values>> N :: 123.23(3.54) 1.F16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.99 HN Overlap>> 1.V108 1.V108 C Shift Assignments>> C :: 177.402 CA :: 61.850 CB :: 40.814 CD1 :: 132.259 CD2 :: 132.259 CE1 :: 131.392 CE2 :: 131.392 CZ :: 130.555 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 :: 8.520 HA :: 3.734 HB2 :: 2.886 HB3 :: 3.176 HD1 :: 6.472 HD2 :: 6.472 HE1 :: 6.861 HE2 :: 6.861 HZ :: 7.387 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 :: 117.945 Ave N Shift Values>> N :: 120.45(4.18) 1.S17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.802 CA :: 61.685 CB :: 63.169 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.417 HA :: 4.240 HB2 :: 4.029 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 :: 111.178 Ave N Shift Values>> N :: 116.28(3.52) 1.L18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.96 R 0.01 A 0.01 HN Overlap>> 1.L39 1.L39 C Shift Assignments>> C :: 177.836 CA :: 56.980 CB :: 41.690 CG :: 26.490 CD1 :: 23.090 CD2 :: 24.763 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 :: 7.345 HA :: 3.913 HB2 :: 1.093 HB3 :: 1.702 HG :: 1.632 HD11 :: 0.739 HD12 :: 0.739 HD13 :: 0.739 HD21 :: 0.874 HD22 :: 0.874 HD23 :: 0.874 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 :: 121.275 Ave N Shift Values>> N :: 121.86(3.9) 1.F19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.99 C Shift Assignments>> C :: 174.453 CA :: 58.301 CB :: 39.765 CD1 :: 132.482 CD2 :: 132.482 CE1 :: 131.239 CE2 :: 131.239 CZ :: 129.704 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 :: 7.369 HA :: 4.304 HB2 :: 2.389 HB3 :: 3.171 HD1 :: 7.280 HD2 :: 7.280 HE1 :: 7.283 HE2 :: 7.283 HZ :: 7.171 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 :: 114.829 Ave N Shift Values>> N :: 120.45(4.18) 1.D20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.43 D 0.32 L 0.1 F 0.06 Y 0.05 C Shift Assignments>> C :: 176.958 CA :: 52.588 CB :: 39.962 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 :: 7.300 HA :: 4.959 HB2 :: 2.330 HB3 :: 2.823 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 :: 122.617 Ave N Shift Values>> N :: 120.65(3.86) 1.K21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.76 R 0.22 C Shift Assignments>> C :: 177.867 CA :: 58.376 CB :: 32.507 CG :: 24.670 CD :: 28.803 CE :: 42.001 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 :: 8.060 HA :: 4.048 HB2 :: 1.813 HG2 :: 1.439 HD2 :: 1.668 HE2 :: 2.984 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 :: 123.809 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.32 L 0.24 K 0.12 F 0.1 N 0.09 Y 0.07 R 0.01 C Shift Assignments>> C :: 176.808 CA :: 54.465 CB :: 41.194 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 :: 8.720 HA :: 4.750 HB2 :: 2.604 HB3 :: 2.751 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 :: 117.261 Ave N Shift Values>> N :: 120.65(3.86) 1.G23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.92 L 0.05 C Shift Assignments>> CA :: 46.809 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.998 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.414 Ave N Shift Values>> N :: 109.67(3.87) 1.D24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.35 L 0.25 K 0.12 N 0.11 F 0.08 Y 0.05 R 0.02 C Shift Assignments>> C :: 177.304 CA :: 53.796 CB :: 41.393 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 :: 8.753 HA :: 4.687 HB2 :: 2.571 HB3 :: 2.893 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 :: 120.847 Ave N Shift Values>> N :: 120.65(3.86) 1.G25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.9 L 0.07 C Shift Assignments>> CA :: 45.860 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 10.172 HA2 :: 3.865 HA3 :: 4.240 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.170 Ave N Shift Values>> N :: 109.67(3.87) 1.T26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 172.836 CA :: 59.801 CB :: 73.119 CG2 :: 21.692 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 :: 7.590 HA :: 5.520 HB :: 4.036 HG21 :: 1.057 HG22 :: 1.057 HG23 :: 1.057 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 110.078 Ave N Shift Values>> N :: 115.42(4.75) 1.I27 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Indeterminable PRTL>> I 0.97 G 0.01 A 0.01 C Shift Assignments>> C :: 175.910 CA :: 59.251 CB :: 41.543 CG1 :: 24.870 CG2 :: 16.331 CD1 :: 13.831 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>> HA :: 4.762 HB :: 1.677 HG12 :: 0.750 HG13 :: 1.045 HG21 :: -0.142(S) HG22 :: -0.142(S) HG23 :: -0.142(S) HD11 :: 0.295 HD12 :: 0.295 HD13 :: 0.295 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) 1.T28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 176.806 CA :: 60.517 CB :: 70.622 CG2 :: 22.083 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 :: 8.323 HA :: 5.049 HB :: 4.618 HG21 :: 1.303 HG22 :: 1.303 HG23 :: 1.303 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 110.892 Ave N Shift Values>> N :: 115.42(4.75) 1.T29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 177.054 CA :: 65.141 CB :: 67.479 CG2 :: 23.495 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 :: 8.294 HA :: 3.728 HB :: 4.215 HG21 :: 1.141 HG22 :: 1.141 HG23 :: 1.141 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 :: 112.718 Ave N Shift Values>> N :: 115.42(4.75) 1.K30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.72 R 0.26 G 0.01 HN Overlap>> 1.E47 1.E47 C Shift Assignments>> C :: 177.963 CA :: 58.324 CB :: 32.273 CG :: 24.958 CD :: 28.922 CE :: 42.204 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 :: 7.637 HA :: 4.137 HB2 :: 1.828 HG2 :: 1.483 HD2 :: 1.693 HE2 :: 2.998 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 :: 119.103 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.68 K 0.11 M 0.08 I 0.06 Q 0.05 C Shift Assignments>> C :: 176.226 CA :: 56.045 CB :: 29.738 CG :: 36.634 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 :: 7.506 HA :: 4.383 HB2 :: 1.784 HB3 :: 1.874 HG2 :: 2.135 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 :: 117.729 Ave N Shift Values>> N :: 120.67(3.48) 1.L32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.82 R 0.15 G 0.01 C Shift Assignments>> C :: 178.116 CA :: 58.617 CB :: 41.824 CG :: 27.185 CD1 :: 26.305 CD2 :: 23.464 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 :: 7.363 HA :: 3.763 HB2 :: 1.383 HB3 :: 1.882 HG :: 1.513 HD11 :: 0.907 HD12 :: 0.907 HD13 :: 0.907 HD21 :: 1.040 HD22 :: 1.040 HD23 :: 1.040 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 :: 121.082 Ave N Shift Values>> N :: 121.86(3.9) 1.G33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.48 P 0.29 A 0.12 N 0.04 L 0.02 D 0.01 C Shift Assignments>> C :: 174.950 CA :: 48.094 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.794 HA2 :: 3.470 HA3 :: 3.817 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.652 Ave N Shift Values>> N :: 109.67(3.87) 1.T34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 HN Overlap>> 2.L25 2.L25 C Shift Assignments>> C :: 177.242 CA :: 66.057 CB :: 68.194 CG2 :: 23.363 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 :: 7.501 HA :: 3.765 HB :: 3.976 HG21 :: 1.196 HG22 :: 1.196 HG23 :: 1.196 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 :: 118.509 Ave N Shift Values>> N :: 115.42(4.75) 1.V35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 179.224 CA :: 66.421 CB :: 31.356 CG1 :: 22.691 CG2 :: 22.161 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 :: 7.956 HA :: 3.337 HB :: 1.873 HG11 :: 0.508 HG12 :: 0.508 HG13 :: 0.508 HG21 :: 0.692 HG22 :: 0.692 HG23 :: 0.692 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 :: 122.970 Ave N Shift Values>> N :: 121.14(4.54) 1.M36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.96 I 0.03 C Shift Assignments>> C :: 179.020 CA :: 60.187 CB :: 31.746 CG :: 33.327 CE :: 17.297 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 :: 8.448 HA :: 3.985 HB2 :: 1.881 HB3 :: 2.078 HG2 :: 2.499 HG3 :: 2.748 HE1 :: 1.834 HE2 :: 1.834 HE3 :: 1.834 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 :: 118.660 Ave N Shift Values>> N :: 120.09(3.57) 1.R37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.55 G 0.24 K 0.19 HN Overlap>> 1.A103 1.A103 C Shift Assignments>> C :: 181.281 CA :: 59.227 CB :: 30.137 CG :: 29.269 CD :: 43.474 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 :: 8.502 HA :: 4.682 HB2 :: 1.884 HG2 :: 1.846 HD2 :: 3.075 HD3 :: 3.264 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 :: 119.701 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.S38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.978 CA :: 61.661 CB :: 62.691 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.108 HA :: 4.424 HB2 :: 4.136 HB3 :: 4.217 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 :: 119.219 Ave N Shift Values>> N :: 116.28(3.52) 1.L39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.75 R 0.14 G 0.05 A 0.04 HN Overlap>> 1.L18 1.L18 C Shift Assignments>> C :: 177.230 CA :: 54.417 CB :: 42.863 CG :: 26.557 CD1 :: 26.548 CD2 :: 23.319 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 :: 7.332 HA :: 4.592 HB2 :: 1.885 HG :: 1.841 HD11 :: 0.997 HD12 :: 0.997 HD13 :: 0.997 HD21 :: 1.132 HD22 :: 1.132 HD23 :: 1.132 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 :: 121.244 Ave N Shift Values>> N :: 121.86(3.9) 1.G40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.9 L 0.07 C Shift Assignments>> C :: 174.319 CA :: 45.740 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.926 HA2 :: 3.813 HA3 :: 4.243 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.391 Ave N Shift Values>> N :: 109.67(3.87) 1.Q41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.41 K 0.3 M 0.23 E 0.02 R 0.02 C Shift Assignments>> C :: 174.011 CA :: 54.010 CB :: 30.018 CG :: 33.168 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 :: 7.766 HA :: 4.418 HB2 :: 1.559 HG2 :: 2.065 HG3 :: 2.186 HE21 :: 6.668 HE22 :: 7.506 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 :: 117.942 NE2 :: 111.487 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.N42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.67 D 0.2 L 0.04 F 0.03 Y 0.03 C Shift Assignments>> C :: 172.135 CA :: 51.037 CB :: 39.261 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 :: 8.658 HA :: 5.161 HB2 :: 2.497 HB3 :: 2.744 HD21 :: 6.732 HD22 :: 7.526 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 :: 116.767 ND2 :: 112.340 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.P43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 177.570 CA :: 62.348 CB :: 31.855 CG :: 27.356 CD :: 50.033 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 :: 4.717 HB2 :: 1.953 HB3 :: 2.062 HG2 :: 1.951 HD2 :: 3.277 HD3 :: 3.660 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.T44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 175.038 CA :: 60.645 CB :: 70.933 CG2 :: 21.917 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 :: 8.751 HA :: 4.401 HB :: 4.709 HG21 :: 1.349 HG22 :: 1.349 HG23 :: 1.349 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 :: 113.333 Ave N Shift Values>> N :: 115.42(4.75) 1.E45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.44 I 0.42 K 0.08 Q 0.03 HN Overlap>> 2.E9 2.E9 C Shift Assignments>> C :: 179.142 CA :: 60.004 CB :: 29.039 CG :: 36.416 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 :: 8.854 HA :: 3.991 HB2 :: 2.026 HG2 :: 2.338 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 :: 120.685 Ave N Shift Values>> N :: 120.67(3.48) 1.A46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.5 A 0.45 I 0.03 C Shift Assignments>> C :: 180.111 CA :: 54.976 CB :: 18.275 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.321 HA :: 4.081 HB1 :: 1.375 HB2 :: 1.375 HB3 :: 1.375 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.164 Ave N Shift Values>> N :: 123.23(3.54) 1.E47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.62 I 0.26 M 0.05 K 0.04 Q 0.01 HN Overlap>> 1.K30 1.K30 1.H107 1.M144 1.D50 1.H107 1.M144 1.D50 C Shift Assignments>> C :: 179.869 CA :: 58.900 CB :: 30.047 CG :: 37.079 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 :: 7.728 HA :: 4.003 HB2 :: 1.866 HB3 :: 2.260 HG2 :: 2.259 HG3 :: 2.344 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 :: 119.089 Ave N Shift Values>> N :: 120.67(3.48) 1.L48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.91 R 0.06 C Shift Assignments>> C :: 178.314 CA :: 57.930 CB :: 41.857 CG :: 27.315 CD1 :: 24.235 CD2 :: 25.131 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 :: 8.337 HA :: 4.037 HB2 :: 1.544 HB3 :: 1.773 HG :: 1.612 HD11 :: 0.811 HD12 :: 0.811 HD13 :: 0.811 HD21 :: 0.812 HD22 :: 0.812 HD23 :: 0.812 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 :: 120.319 Ave N Shift Values>> N :: 121.86(3.9) 1.Q49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.38 K 0.34 R 0.12 E 0.08 I 0.03 M 0.02 HN Overlap>> 1.M72 1.M72 C Shift Assignments>> C :: 178.189 CA :: 58.591 CB :: 28.088 CG :: 33.877 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 :: 8.063 HA :: 3.873 HB2 :: 2.131 HG2 :: 2.409 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 :: 117.750 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.D50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.3 Y 0.27 L 0.13 D 0.12 K 0.06 I 0.06 N 0.02 HN Overlap>> 1.E47 1.H107 1.E84 1.M144 1.E47 1.H107 1.E84 1.M144 2.E10 2.E10 C Shift Assignments>> C :: 178.942 CA :: 57.420 CB :: 40.443 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 :: 7.831 HA :: 4.416 HB2 :: 2.660 HB3 :: 2.773 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 119.087 Ave N Shift Values>> N :: 120.65(3.86) 1.M51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.98 C Shift Assignments>> C :: 178.471 CA :: 59.785 CB :: 34.145 CG :: 32.912 CE :: 17.373 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 :: 7.942 HA :: 4.024 HB2 :: 2.050 HB3 :: 2.291 HG2 :: 2.552 HG3 :: 2.809 HE1 :: 1.959 HE2 :: 1.959 HE3 :: 1.959 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 :: 119.270 Ave N Shift Values>> N :: 120.09(3.57) 1.I52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 HN Overlap>> 1.D129 1.D129 C Shift Assignments>> C :: 177.512 CA :: 65.357 CB :: 38.140 CG1 :: 30.526 CG2 :: 17.619 CD1 :: 13.722 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 :: 8.323 HA :: 3.477 HB :: 1.840 HG12 :: 0.798 HG13 :: 1.756 HG21 :: 0.898 HG22 :: 0.898 HG23 :: 0.898 HD11 :: 0.797 HD12 :: 0.797 HD13 :: 0.797 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 :: 119.260 Ave N Shift Values>> N :: 121.46(4.28) 1.N53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.3 Y 0.22 F 0.18 D 0.11 E 0.06 L 0.04 M 0.03 I 0.02 C Shift Assignments>> C :: 176.791 CA :: 55.277 CB :: 38.157 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 :: 8.255 HA :: 4.386 HB2 :: 2.813 HB3 :: 2.928 HD21 :: 6.908 HD22 :: 7.777 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 :: 117.551 ND2 :: 111.939 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.E54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.61 I 0.1 M 0.1 K 0.09 Q 0.08 C Shift Assignments>> C :: 177.788 CA :: 58.336 CB :: 30.190 CG :: 36.175 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 :: 7.576 HA :: 4.130 HB2 :: 2.128 HG2 :: 2.177 HG3 :: 2.366 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 :: 117.536 Ave N Shift Values>> N :: 120.67(3.48) 1.V55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 175.691 CA :: 62.240 CB :: 32.848 CG1 :: 21.772 CG2 :: 20.557 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 :: 7.632 HA :: 4.336 HB :: 2.256 HG11 :: 0.958 HG12 :: 0.958 HG13 :: 0.958 HG21 :: 0.978 HG22 :: 0.978 HG23 :: 0.978 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 :: 113.232 Ave N Shift Values>> N :: 121.14(4.54) 1.D56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.37 N 0.21 L 0.19 F 0.08 Y 0.06 K 0.04 C Shift Assignments>> C :: 176.886 CA :: 53.493 CB :: 40.738 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 :: 8.454 HA :: 4.980 HB2 :: 2.402 HB3 :: 2.810 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 :: 122.155 Ave N Shift Values>> N :: 120.65(3.86) 1.A57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.63 M 0.33 I 0.01 HN Overlap>> 2.K30 2.K30 C Shift Assignments>> C :: 178.960 CA :: 54.639 CB :: 18.965 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.150 HA :: 4.154 HB1 :: 1.419 HB2 :: 1.419 HB3 :: 1.419 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.D58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.33 L 0.23 K 0.11 F 0.1 N 0.1 Y 0.08 R 0.01 C Shift Assignments>> C :: 177.011 CA :: 54.462 CB :: 41.128 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 :: 8.433 HA :: 4.642 HB2 :: 2.749 HB3 :: 2.649 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 :: 115.031 Ave N Shift Values>> N :: 120.65(3.86) 1.G59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.92 L 0.05 C Shift Assignments>> C :: 175.459 CA :: 46.803 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.907 HA2 :: 3.845 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 :: 109.177 Ave N Shift Values>> N :: 109.67(3.87) 1.N60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.37 D 0.25 F 0.12 Y 0.12 L 0.09 C Shift Assignments>> C :: 176.981 CA :: 54.184 CB :: 39.283 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 9.254 HA :: 4.705 HB2 :: 2.875 HD21 :: 7.059 HD22 :: 7.776 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 :: 119.953 ND2 :: 114.510 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.9 L 0.07 C Shift Assignments>> C :: 174.614 CA :: 45.848 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.978 HA2 :: 3.898 HA3 :: 4.135 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.393 Ave N Shift Values>> N :: 109.67(3.87) 1.T62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 172.812 CA :: 59.649 CB :: 72.637 CG2 :: 21.773 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 :: 7.559 HA :: 5.187 HB :: 4.082 HG21 :: 1.058 HG22 :: 1.058 HG23 :: 1.058 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 110.958 Ave N Shift Values>> N :: 115.42(4.75) 1.I63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.97 G 0.01 C Shift Assignments>> C :: 174.399 CA :: 59.873 CB :: 41.771 CG1 :: 27.249 CG2 :: 17.774 CD1 :: 15.575 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 :: 8.905 HA :: 4.601 HB :: 1.776 HG12 :: 1.062 HG13 :: 1.528 HG21 :: 1.076 HG22 :: 1.076 HG23 :: 1.076 HD11 :: 0.857 HD12 :: 0.857 HD13 :: 0.857 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 :: 119.045 Ave N Shift Values>> N :: 121.46(4.28) 1.D64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.36 L 0.28 N 0.1 K 0.08 R 0.07 F 0.04 Y 0.02 G 0.02 C Shift Assignments>> C :: 176.192 CA :: 51.949 CB :: 42.191 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 :: 8.551 HA :: 5.562 HB2 :: 2.744 HB3 :: 3.171 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 :: 124.712 Ave N Shift Values>> N :: 120.65(3.86) 1.F65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.99 C Shift Assignments>> C :: 173.710 CA :: 62.874 CB :: 36.490 CD1 :: 131.960 CD2 :: 131.960 CE1 :: 130.673 CE2 :: 130.673 CZ :: 129.563 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 :: 8.644 HA :: 3.802 HB2 :: 2.411 HB3 :: 2.936 HD1 :: 6.438 HD2 :: 6.438 HE1 :: 7.118 HE2 :: 7.118 HZ :: 7.379 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 :: 118.917 Ave N Shift Values>> N :: 120.45(4.18) 1.P66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.97 G 0.02 C Shift Assignments>> C :: 179.885 CA :: 66.599 CB :: 30.653 CG :: 28.527 CD :: 49.499 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 3.870 HB2 :: 1.897 HB3 :: 2.229 HG2 :: 1.897 HG3 :: 2.191 HD2 :: 3.827 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.E67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.55 I 0.22 K 0.11 Q 0.06 M 0.02 C Shift Assignments>> C :: 179.070 CA :: 59.192 CB :: 29.482 CG :: 36.192 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 :: 8.066 HA :: 4.032 HB2 :: 1.954 HB3 :: 2.492 HG2 :: 2.405 HG3 :: 2.624 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 :: 117.877 Ave N Shift Values>> N :: 120.67(3.48) 1.F68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.53 Y 0.46 HN Overlap>> 1.L116 1.L116 C Shift Assignments>> C :: 176.770 CA :: 61.412 CB :: 39.500 CD1 :: 131.555 CD2 :: 131.555 CE1 :: 129.194 CE2 :: 129.194 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 :: 8.460 HA :: 4.066 HB2 :: 3.089 HB3 :: 3.202 HD1 :: 6.913 HD2 :: 6.913 HE1 :: 7.067 HE2 :: 7.067 HZ :: 6.958 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 122.640 Ave N Shift Values>> N :: 120.45(4.18) 1.L69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.99 C Shift Assignments>> C :: 179.317 CA :: 57.761 CB :: 41.076 CG :: 25.650 CD1 :: 25.646 CD2 :: 24.132 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 :: 8.458 HA :: 3.328 HB2 :: 1.182 HB3 :: 1.437 HG :: 0.930 HD11 :: 0.670 HD12 :: 0.670 HD13 :: 0.670 HD21 :: 0.719 HD22 :: 0.719 HD23 :: 0.719 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 :: 118.851 Ave N Shift Values>> N :: 121.86(3.9) 1.T70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 176.584 CA :: 66.482 CB :: 68.414 CG2 :: 21.871 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 :: 7.729 HA :: 3.776 HB :: 4.264 HG21 :: 1.179 HG22 :: 1.179 HG23 :: 1.179 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 :: 115.696 Ave N Shift Values>> N :: 115.42(4.75) 1.M71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.98 A 0.01 C Shift Assignments>> C :: 178.596 CA :: 58.957 CB :: 32.519 CG :: 32.331 CE :: 18.223 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 :: 7.740 HA :: 3.922 HB2 :: 1.929 HB3 :: 2.014 HG2 :: 2.366 HG3 :: 2.601 HE1 :: 1.923 HE2 :: 1.923 HE3 :: 1.923 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 121.623 Ave N Shift Values>> N :: 120.09(3.57) 1.M72 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> M 0.8 A 0.18 HN Overlap>> 1.Y99 1.Y99 1.Q49 1.Q49 C Shift Assignments>> C :: 178.587 CA :: 55.893 CB :: 30.889 CG :: 31.921 CE :: 17.068 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 :: 8.029 HA :: 4.014 HB2 :: 1.313 HB3 :: 1.471 HG2 :: 1.001(S) HG3 :: 1.166 HE1 :: 1.401 HE2 :: 1.401 HE3 :: 1.401 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 :: 117.748 Ave N Shift Values>> N :: 120.09(3.57) 1.A73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.53 A 0.43 I 0.03 HN Overlap>> 2.K7 2.K7 C Shift Assignments>> C :: 179.798 CA :: 54.921 CB :: 18.040 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.317 HA :: 3.978 HB1 :: 1.403 HB2 :: 1.403 HB3 :: 1.403 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.342 Ave N Shift Values>> N :: 123.23(3.54) 1.R74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.78 G 0.15 K 0.05 C Shift Assignments>> C :: 178.240 CA :: 58.679 CB :: 30.270 CG :: 27.353 CD :: 43.540 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 :: 7.475 HA :: 4.036 HB2 :: 1.905 HG2 :: 1.615 HG3 :: 1.757 HD2 :: 3.142 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 :: 116.803 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.K75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.67 R 0.31 HN Overlap>> 2.V29 2.V29 C Shift Assignments>> C :: 177.826 CA :: 56.642 CB :: 31.777 CG :: 24.281 CD :: 28.066 CE :: 41.634 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 :: 7.712 HA :: 4.200 HB2 :: 1.764 HB3 :: 1.900 HG2 :: 1.413 HD2 :: 1.578 HD3 :: 1.677 HE2 :: 2.812 HE3 :: 2.919 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 :: 118.390 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.M76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.87 A 0.12 HN Overlap>> 1.Y99 1.Y99 1.R90 1.R90 C Shift Assignments>> C :: 176.563 CA :: 56.400 CB :: 32.913 CG :: 32.277 CE :: 17.008 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 :: 7.923 HA :: 4.306 HB2 :: 2.008 HB3 :: 2.191 HG2 :: 2.599 HG3 :: 2.638 HE1 :: 2.085 HE2 :: 2.085 HE3 :: 2.085 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 :: 117.645 Ave N Shift Values>> N :: 120.09(3.57) 1.K77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.82 R 0.16 C Shift Assignments>> C :: 176.419 CA :: 56.835 CB :: 33.018 CG :: 24.514 CD :: 29.150 CE :: 41.980 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 :: 7.674 HA :: 4.284 HB2 :: 1.863 HG2 :: 1.468 HD2 :: 1.686 HE2 :: 2.992 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 :: 120.565 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D78 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.32 L 0.23 K 0.11 F 0.11 N 0.1 Y 0.08 R 0.01 C Shift Assignments>> C :: 176.307(D) CA :: 54.588(D) CB :: 41.102(D) 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 :: 8.266(D) HA :: 4.670 HB2 :: 2.648 HB3 :: 2.755 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 :: 121.708(D) Ave N Shift Values>> N :: 120.65(3.86) 1.T79 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 174.011(D) CA :: 62.018(D) CB :: 69.952(D) CG2 :: 21.570 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 :: 7.981(D) HA :: 4.295 HB :: 4.191 HG21 :: 1.181 HG22 :: 1.181 HG23 :: 1.181 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 :: 114.405(D) Ave N Shift Values>> N :: 115.42(4.75) 1.D80 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.28 L 0.27 K 0.17 F 0.08 Y 0.05 R 0.05 N 0.05 C Shift Assignments>> C :: 175.928(D) CA :: 54.388(D) CB :: 41.778(D) 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 :: 8.248(D) HA :: 4.729 HB2 :: 2.600 HB3 :: 2.647 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 :: 122.779(D) Ave N Shift Values>> N :: 120.65(3.86) 1.S81 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 175.006 CA :: 58.486(D) CB :: 64.375(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.557(D) HA :: 4.447 HB2 :: 3.953 HB3 :: 4.136 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 117.341(D) Ave N Shift Values>> N :: 116.28(3.52) 1.E82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.53 I 0.29 K 0.08 Q 0.04 M 0.03 C Shift Assignments>> C :: 177.697 CA :: 60.013 CB :: 29.732 CG :: 36.217 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 :: 8.791 HA :: 3.844 HB2 :: 2.024 HB3 :: 2.154 HG2 :: 2.182 HG3 :: 2.241 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.617 Ave N Shift Values>> N :: 120.67(3.48) 1.E83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.51 I 0.24 K 0.13 Q 0.07 M 0.02 C Shift Assignments>> C :: 178.453 CA :: 59.511 CB :: 29.324 CG :: 36.003 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 :: 8.355 HA :: 4.057 HG2 :: 2.336 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 :: 117.948 Ave N Shift Values>> N :: 120.67(3.48) 1.E84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.56 I 0.35 K 0.04 M 0.03 Q 0.01 HN Overlap>> 1.H107 1.H107 1.D50 1.D50 C Shift Assignments>> C :: 179.428 CA :: 59.317 CB :: 29.864 CG :: 37.131 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 :: 7.857 HA :: 4.012 HB2 :: 2.053 HB3 :: 2.186 HG2 :: 2.301 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 :: 119.000 Ave N Shift Values>> N :: 120.67(3.48) 1.I85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 177.560 CA :: 64.857 CB :: 38.067 CG1 :: 29.168 CG2 :: 19.666 CD1 :: 14.619 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 :: 8.038 HA :: 3.654 HB :: 1.876 HG12 :: 0.796 HG13 :: 1.834 HG21 :: 1.040 HG22 :: 1.040 HG23 :: 1.040 HD11 :: 0.756 HD12 :: 0.756 HD13 :: 0.756 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 :: 119.679 Ave N Shift Values>> N :: 121.46(4.28) 1.R86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.38 G 0.35 K 0.26 HN Overlap>> 2.L24 2.L24 C Shift Assignments>> C :: 178.361 CA :: 61.478 CB :: 30.499 CG :: 29.403 CD :: 43.156 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 :: 8.487 HA :: 3.964 HB2 :: 2.033 HB3 :: 2.084 HG2 :: 1.791 HG3 :: 1.647 HD2 :: 3.355 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 :: 120.515 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.E87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.54 I 0.21 K 0.14 Q 0.07 M 0.02 C Shift Assignments>> C :: 178.220 CA :: 58.745 CB :: 29.151 CG :: 36.201 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 :: 8.396 HA :: 3.944 HG2 :: 2.377 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 :: 116.498 Ave N Shift Values>> N :: 120.67(3.48) 1.A88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.49 M 0.47 I 0.02 C Shift Assignments>> C :: 178.870 CA :: 54.874 CB :: 18.363 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.590 HA :: 4.086 HB1 :: 1.568 HB2 :: 1.568 HB3 :: 1.568 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.272 Ave N Shift Values>> N :: 123.23(3.54) 1.F89 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> F 0.99 C Shift Assignments>> C :: 178.668 CA :: 62.856 CB :: 39.939 CD1 :: 132.315 CD2 :: 132.315 CE1 :: 130.344 CE2 :: 130.344 CZ :: 128.957 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 :: 7.664 HA :: 3.888 HB2 :: 1.590(S) HB3 :: 2.572 HD1 :: 7.077 HD2 :: 7.077 HE1 :: 6.965 HE2 :: 6.965 HZ :: 6.867 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 :: 114.099 Ave N Shift Values>> N :: 120.45(4.18) 1.R90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.7 G 0.21 K 0.07 HN Overlap>> 1.M76 1.M76 C Shift Assignments>> C :: 178.849 CA :: 59.407 CB :: 30.026 CG :: 28.234 CD :: 43.616 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 :: 7.998 HA :: 3.843 HB2 :: 1.945 HG2 :: 1.900 HG3 :: 1.976 HD2 :: 3.238 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 :: 117.572 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.V91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 176.589 CA :: 65.496 CB :: 31.384 CG1 :: 20.649 CG2 :: 23.201 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 :: 7.056 HA :: 3.420 HB :: 1.740 HG11 :: 0.122 HG12 :: 0.122 HG13 :: 0.122 HG21 :: 0.801 HG22 :: 0.801 HG23 :: 0.801 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 :: 118.920 Ave N Shift Values>> N :: 121.14(4.54) 1.F92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.99 HN Overlap>> 1.N111 1.N111 C Shift Assignments>> C :: 174.317 CA :: 58.087 CB :: 39.353 CD1 :: 131.975 CD2 :: 131.975 CE1 :: 131.088 CE2 :: 131.088 CZ :: 129.609 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 :: 7.334 HA :: 4.517 HB2 :: 2.756 HB3 :: 3.482 HD1 :: 7.225 HD2 :: 7.225 HE1 :: 6.884 HE2 :: 6.884 HZ :: 7.349 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 :: 116.530 Ave N Shift Values>> N :: 120.45(4.18) 1.D93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.38 N 0.32 L 0.15 F 0.06 Y 0.04 K 0.02 C Shift Assignments>> C :: 176.236 CA :: 52.441 CB :: 40.591 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 :: 7.535 HA :: 4.933 HB2 :: 2.578 HB3 :: 3.316 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 :: 120.664 Ave N Shift Values>> N :: 120.65(3.86) 1.K94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.77 R 0.21 C Shift Assignments>> C :: 178.110 CA :: 58.539 CB :: 32.490 CG :: 24.829 CD :: 28.773 CE :: 41.973 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 :: 8.424 HA :: 4.118 HB2 :: 1.905 HG2 :: 1.576 HD2 :: 1.744 HE2 :: 3.094 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 :: 125.129 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.26 L 0.25 K 0.18 F 0.11 Y 0.08 N 0.05 R 0.04 C Shift Assignments>> C :: 176.967 CA :: 55.055 CB :: 41.544 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 :: 4.750 HB2 :: 2.764 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 :: 116.930 Ave N Shift Values>> N :: 120.65(3.86) 1.G96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.92 L 0.05 C Shift Assignments>> C :: 175.042 CA :: 46.695 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.299 HA2 :: 3.722 HA3 :: 3.996 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.819 Ave N Shift Values>> N :: 109.67(3.87) 1.N97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.45 D 0.28 L 0.09 F 0.08 Y 0.07 C Shift Assignments>> C :: 175.890 CA :: 53.176 CB :: 39.572 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 :: 8.780 HA :: 4.856 HB2 :: 2.808 HB3 :: 2.894 HD21 :: 7.013 HD22 :: 7.606 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 :: 118.025 ND2 :: 112.681 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.84 L 0.11 R 0.01 F 0.01 C Shift Assignments>> C :: 172.533 CA :: 45.227 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.677 HA2 :: 3.047 HA3 :: 3.892 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.870 Ave N Shift Values>> N :: 109.67(3.87) 1.Y99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.98 G 0.01 HN Overlap>> 1.M76 1.M72 1.M76 1.M72 C Shift Assignments>> C :: 174.907 CA :: 55.992 CB :: 42.029 CD1 :: 133.363 CD2 :: 133.363 CE1 :: 117.884 CE2 :: 117.884 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 :: 7.961 HA :: 5.569 HB2 :: 2.757 HD1 :: 6.699 HD2 :: 6.699 HE1 :: 6.736 HE2 :: 6.736 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 :: 117.691 Ave N Shift Values>> N :: 120.52(4.2) 1.I100 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.61 G 0.36 A 0.01 C Shift Assignments>> C :: 174.480 CA :: 59.320 CB :: 43.248 CG1 :: 27.516 CG2 :: 17.433 CD1 :: 15.411 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 :: 8.702 HA :: 4.750 HB :: 1.755 HG12 :: 1.329 HG13 :: 1.764 HG21 :: 1.119 HG22 :: 1.119 HG23 :: 1.119 HD11 :: 0.915 HD12 :: 0.915 HD13 :: 0.915 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 116.243 Ave N Shift Values>> N :: 121.46(4.28) 1.S101 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.584 CA :: 58.249 CB :: 63.734 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.108 HA :: 4.707 HB2 :: 4.069 HB3 :: 4.369 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 :: 122.445 Ave N Shift Values>> N :: 116.28(3.52) 1.A102 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.61 A 0.32 I 0.05 C Shift Assignments>> C :: 179.218 CA :: 55.497 CB :: 18.023 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.020 HA :: 3.844 HB1 :: 1.351 HB2 :: 1.351 HB3 :: 1.351 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 128.587 Ave N Shift Values>> N :: 123.23(3.54) 1.A103 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.53 A 0.42 I 0.03 HN Overlap>> 1.R37 1.R37 C Shift Assignments>> C :: 180.866 CA :: 55.139 CB :: 18.243 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.462 HA :: 4.067 HB1 :: 1.405 HB2 :: 1.405 HB3 :: 1.405 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.743 Ave N Shift Values>> N :: 123.23(3.54) 1.E104 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.55 I 0.17 K 0.14 Q 0.09 M 0.03 C Shift Assignments>> C :: 178.439 CA :: 58.883 CB :: 29.502 CG :: 36.038 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 :: 7.861 HA :: 4.189 HB2 :: 2.150 HG2 :: 2.342 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 :: 120.939 Ave N Shift Values>> N :: 120.67(3.48) 1.L105 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.92 R 0.05 A 0.01 C Shift Assignments>> C :: 177.739 CA :: 57.697 CB :: 41.418 CG :: 26.847 CD1 :: 25.907 CD2 :: 22.465 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 :: 8.510 HA :: 3.825 HB2 :: 1.369 HB3 :: 1.884 HG :: 1.369 HD11 :: 0.729 HD12 :: 0.729 HD13 :: 0.729 HD21 :: 0.793 HD22 :: 0.793 HD23 :: 0.793 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 :: 119.996 Ave N Shift Values>> N :: 121.86(3.9) 1.R106 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.7 K 0.22 G 0.07 HN Overlap>> 1.E119 1.E119 C Shift Assignments>> C :: 178.394 CA :: 59.844 CB :: 30.211 CG :: 28.118 CD :: 42.889 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 :: 8.408 HA :: 3.603 HB2 :: 1.825 HG2 :: 1.502 HD2 :: 3.026 HD3 :: 3.343 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 :: 117.518 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.H107 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.99 HN Overlap>> 1.E47 1.E47 1.E84 1.M144 1.D50 1.E84 1.M144 1.D50 C Shift Assignments>> C :: 177.759 CA :: 60.528 CB :: 30.095 CD2 :: 119.879 CE1 :: 138.103 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 :: 7.793 HA :: 4.022 HB2 :: 3.141 HB3 :: 3.365 HD2 :: 6.932 HE1 :: 7.825 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 119.044 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.V108 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 HN Overlap>> 1.F16 1.F16 C Shift Assignments>> C :: 177.674 CA :: 66.512 CB :: 31.920 CG1 :: 21.449 CG2 :: 20.901 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 :: 8.560 HA :: 3.452 HB :: 1.707 HG11 :: 0.492 HG12 :: 0.492 HG13 :: 0.492 HG21 :: 0.640 HG22 :: 0.640 HG23 :: 0.640 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 :: 117.875 Ave N Shift Values>> N :: 121.14(4.54) 1.M109 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.8 M 0.19 C Shift Assignments>> C :: 178.195 CA :: 56.368 CB :: 36.775 CG :: 33.717 CE :: 20.614 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 :: 8.176 HA :: 4.295 HB2 :: 1.621 HB3 :: 2.282 HG2 :: 2.445 HG3 :: 2.683 HE1 :: 1.797 HE2 :: 1.797 HE3 :: 1.797 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 :: 112.266 Ave N Shift Values>> N :: 120.09(3.57) 1.T110 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 174.972 CA :: 61.838 CB :: 70.843 CG2 :: 21.714 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 :: 7.478 HA :: 4.578 HB :: 4.329 HG21 :: 1.180 HG22 :: 1.180 HG23 :: 1.180 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 :: 103.947 Ave N Shift Values>> N :: 115.42(4.75) 1.N111 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.31 L 0.24 K 0.12 F 0.11 N 0.09 Y 0.08 R 0.01 HN Overlap>> 1.F92 1.F92 C Shift Assignments>> C :: 173.606 CA :: 54.679 CB :: 41.140 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 :: 7.438 HA :: 4.869 HB2 :: 2.266 HB3 :: 2.387 HD21 :: 6.724 HD22 :: 7.509 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 :: 116.567 ND2 :: 116.339 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L112 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.71 L 0.24 A 0.03 C Shift Assignments>> C :: 176.614 CA :: 53.527 CB :: 45.712 CG :: 27.739 CD1 :: 23.662 CD2 :: 25.726 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 :: 7.653 HA :: 4.754 HB2 :: 1.254 HB3 :: 1.836 HG :: 1.609 HD11 :: 0.892 HD12 :: 0.892 HD13 :: 0.892 HD21 :: 0.904 HD22 :: 0.904 HD23 :: 0.904 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 :: 120.035 Ave N Shift Values>> N :: 121.86(3.9) 1.G113 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.91 L 0.05 A 0.01 C Shift Assignments>> C :: 175.878 CA :: 47.168 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.022 HA2 :: 3.711 HA3 :: 3.834 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.226 Ave N Shift Values>> N :: 109.67(3.87) 1.E114 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.39 K 0.2 Q 0.2 I 0.09 R 0.06 L 0.02 C Shift Assignments>> C :: 175.430 CA :: 54.842 CB :: 26.668 CG :: 36.014 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 :: 9.316 HA :: 4.278 HB2 :: 1.719 HG2 :: 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 :: 129.870 Ave N Shift Values>> N :: 120.67(3.48) 1.K115 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.91 R 0.08 C Shift Assignments>> C :: 177.734 CA :: 57.797 CB :: 33.595 CG :: 24.639 CD :: 29.324 CE :: 41.709 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 :: 6.828 HA :: 3.850 HB2 :: 1.481 HG2 :: 0.858 HG3 :: 1.087 HD2 :: 1.523 HD3 :: 1.652 HE2 :: 2.856 HE3 :: 2.884 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 :: 115.897 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L116 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.46 R 0.3 A 0.2 G 0.02 HN Overlap>> 1.F68 1.F68 C Shift Assignments>> C :: 177.458 CA :: 54.319 CB :: 42.205 CG :: 27.644 CD1 :: 27.310 CD2 :: 22.149 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 :: 8.447 HA :: 4.603 HB2 :: 1.320 HB3 :: 1.778 HG :: 1.945 HD11 :: 0.833 HD12 :: 0.833 HD13 :: 0.833 HD21 :: 0.994 HD22 :: 0.994 HD23 :: 0.994 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 122.585 Ave N Shift Values>> N :: 121.86(3.9) 1.T117 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 175.402 CA :: 60.665 CB :: 71.160 CG2 :: 21.881 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 :: 9.293 HA :: 4.360 HB :: 4.742 HG21 :: 1.321 HG22 :: 1.321 HG23 :: 1.321 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 :: 111.965 Ave N Shift Values>> N :: 115.42(4.75) 1.D118 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.33 Y 0.3 L 0.11 D 0.09 I 0.09 K 0.04 N 0.01 HN Overlap>> 1.F12 1.F12 C Shift Assignments>> C :: 177.715 CA :: 57.870 CB :: 40.305 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 :: 8.742 HA :: 4.252 HB2 :: 2.521 HB3 :: 2.633 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 :: 120.522 Ave N Shift Values>> N :: 120.65(3.86) 1.E119 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.48 I 0.42 K 0.05 M 0.01 Q 0.01 HN Overlap>> 1.R106 1.R106 C Shift Assignments>> C :: 180.084 CA :: 59.810 CB :: 29.490 CG :: 36.905 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 :: 8.401 HA :: 4.095 HG2 :: 2.337 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 :: 117.458 Ave N Shift Values>> N :: 120.67(3.48) 1.E120 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.65 M 0.23 I 0.1 C Shift Assignments>> C :: 179.160 CA :: 59.234 CB :: 32.054 CG :: 37.471 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 :: 7.836 HA :: 4.159 HB2 :: 2.610 HG2 :: 2.244 HG3 :: 2.463 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 :: 119.686 Ave N Shift Values>> N :: 120.67(3.48) 1.V121 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 176.357 CA :: 64.992 CB :: 31.252 CG1 :: 24.742 CG2 :: 21.082 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 :: 8.685 HA :: 3.783 HB :: 1.885 HG11 :: 0.974 HG12 :: 0.974 HG13 :: 0.974 HG21 :: 1.008 HG22 :: 1.008 HG23 :: 1.008 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 119.230 Ave N Shift Values>> N :: 121.14(4.54) 1.D122 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.33 Y 0.31 D 0.11 L 0.1 I 0.08 N 0.02 K 0.02 C Shift Assignments>> C :: 179.440 CA :: 57.479 CB :: 39.956 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 :: 8.334 HA :: 4.356 HB2 :: 2.567 HB3 :: 2.888 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 :: 123.005 Ave N Shift Values>> N :: 120.65(3.86) 1.E123 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.38 K 0.23 Q 0.2 I 0.14 R 0.01 M 0.01 C Shift Assignments>> C :: 177.539 CA :: 58.887 CB :: 28.789 CG :: 35.338 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 :: 7.377 HA :: 4.166 HB2 :: 2.208 HB3 :: 2.335 HG2 :: 2.499 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 :: 120.309 Ave N Shift Values>> N :: 120.67(3.48) 1.M124 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.97 I 0.01 C Shift Assignments>> C :: 177.643 CA :: 59.929 CB :: 33.754 CG :: 32.317 CE :: 18.030 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 :: 8.002 HA :: 3.827 HB2 :: 1.637 HB3 :: 1.878 HG2 :: 1.569 HG3 :: 1.814 HE1 :: 1.556 HE2 :: 1.556 HE3 :: 1.556 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 121.925 Ave N Shift Values>> N :: 120.09(3.57) 1.I125 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 177.559 CA :: 63.009 CB :: 36.375 CG1 :: 28.539 CG2 :: 18.080 CD1 :: 11.083 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 :: 8.290 HA :: 3.552 HB :: 2.015 HG12 :: 1.423 HG13 :: 1.466 HG21 :: 0.870 HG22 :: 0.870 HG23 :: 0.870 HD11 :: 0.653 HD12 :: 0.653 HD13 :: 0.653 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 :: 115.607 Ave N Shift Values>> N :: 121.46(4.28) 1.R126 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.78 G 0.12 K 0.08 C Shift Assignments>> C :: 178.488 CA :: 59.303 CB :: 30.085 CG :: 27.656 CD :: 43.334 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 :: 7.775 HA :: 4.049 HB2 :: 1.972 HG2 :: 1.623 HG3 :: 1.735 HD2 :: 3.265 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 :: 120.040 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.E127 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.7 I 0.14 M 0.1 K 0.03 Q 0.01 C Shift Assignments>> C :: 176.778 CA :: 57.859 CB :: 30.456 CG :: 37.220 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 :: 7.814 HA :: 4.182 HB2 :: 2.245 HG2 :: 2.343 HG3 :: 2.651 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 :: 115.527 Ave N Shift Values>> N :: 120.67(3.48) 1.A128 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.89 M 0.08 C Shift Assignments>> C :: 177.098 CA :: 52.625 CB :: 19.469 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.005 HA :: 4.045 HB1 :: 0.812 HB2 :: 0.812 HB3 :: 0.812 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.005 Ave N Shift Values>> N :: 123.23(3.54) 1.D129 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.43 D 0.31 L 0.1 F 0.07 Y 0.06 HN Overlap>> 1.I52 1.I52 C Shift Assignments>> C :: 176.196 CA :: 52.866 CB :: 39.822 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 :: 8.338 HA :: 4.777 HB2 :: 2.297 HB3 :: 2.891 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 119.236 Ave N Shift Values>> N :: 120.65(3.86) 1.I130 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> CA :: 62.333 CB :: 38.969 CG1 :: 27.778 CG2 :: 17.557 CD1 :: 13.742 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 :: 7.813 HA :: 4.131 HB :: 1.806 HG12 :: 1.103 HG13 :: 1.545 HG21 :: 0.938 HG22 :: 0.938 HG23 :: 0.938 HD11 :: 0.878 HD12 :: 0.878 HD13 :: 0.878 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 :: 122.419 Ave N Shift Values>> N :: 121.46(4.28) 1.D131 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> D 0.28 L 0.24 K 0.15 F 0.12 Y 0.09 N 0.06 R 0.02 C Shift Assignments>> C :: 177.597 CA :: 55.016 CB :: 41.307 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) 1.G132 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.92 L 0.05 C Shift Assignments>> C :: 174.747 CA :: 46.680 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.196 HA2 :: 3.782 HA3 :: 3.882 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.327 Ave N Shift Values>> N :: 109.67(3.87) 1.D133 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.35 L 0.26 K 0.12 N 0.1 F 0.07 Y 0.04 R 0.03 C Shift Assignments>> C :: 177.146 CA :: 53.539 CB :: 41.587 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 :: 8.390 HA :: 4.754 HB2 :: 2.685 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 119.607 Ave N Shift Values>> N :: 120.65(3.86) 1.G134 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.91 L 0.07 C Shift Assignments>> C :: 174.303 CA :: 46.008 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 4.181 HA3 :: 3.620 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.Q135 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.39 M 0.35 K 0.21 E 0.02 R 0.01 C Shift Assignments>> C :: 174.302 CA :: 54.552 CB :: 30.496 CG :: 33.163 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 :: 8.306 HA :: 4.736 HB2 :: 1.827 HB3 :: 2.040 HG2 :: 1.917 HG3 :: 2.099 HE21 :: 6.394 HE22 :: 7.263 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 :: 120.669 NE2 :: 110.262 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.V136 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 174.908 CA :: 61.203 CB :: 33.460 CG1 :: 20.240 CG2 :: 20.472 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 9.084 HA :: 4.199 HB :: 2.234 HG11 :: 0.604 HG12 :: 0.604 HG13 :: 0.604 HG21 :: 0.716 HG22 :: 0.716 HG23 :: 0.716 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.860 Ave N Shift Values>> N :: 121.14(4.54) 1.N137 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.76 M 0.05 Y 0.04 D 0.04 E 0.03 F 0.03 C Shift Assignments>> C :: 175.960 CA :: 51.815 CB :: 37.122 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 9.047 HA :: 4.390 HB2 :: 2.562 HB3 :: 3.062 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 126.864 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.Y138 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.99 C Shift Assignments>> C :: 176.351 CA :: 59.205 CB :: 36.909 CD1 :: 133.484 CD2 :: 133.484 CE1 :: 117.905 CE2 :: 117.905 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 :: 7.198 HA :: 3.965 HB2 :: 1.971 HD1 :: 6.537 HD2 :: 6.537 HE1 :: 6.709 HE2 :: 6.709 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 :: 122.537 Ave N Shift Values>> N :: 120.52(4.2) 1.E139 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.34 I 0.27 K 0.19 Q 0.15 R 0.02 HN Overlap>> 1.K148 1.K148 C Shift Assignments>> C :: 178.981 CA :: 59.621 CB :: 28.253 CG :: 35.415 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 :: 8.191 HA :: 4.007 HB2 :: 1.797 HB3 :: 1.901 HG2 :: 2.096 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 :: 126.404 Ave N Shift Values>> N :: 120.67(3.48) 1.E140 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.54 I 0.2 K 0.14 Q 0.08 M 0.02 C Shift Assignments>> C :: 179.352 CA :: 58.882 CB :: 29.265 CG :: 36.112 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 :: 7.339 HA :: 3.956 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 :: 117.564 Ave N Shift Values>> N :: 120.67(3.48) 1.F141 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.57 Y 0.42 HN Overlap>> 2.I16 2.I16 C Shift Assignments>> C :: 177.523 CA :: 59.874 CB :: 39.265 CD1 :: 130.736 CD2 :: 130.736 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 :: 7.364 HA :: 4.539 HB2 :: 2.855 HB3 :: 3.193 HD1 :: 7.097 HD2 :: 7.097 HE1 :: 7.151 HE2 :: 7.151 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 :: 119.997 Ave N Shift Values>> N :: 120.45(4.18) 1.V142 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 178.775 CA :: 67.479 CB :: 31.488 CG1 :: 22.350 CG2 :: 24.431 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 :: 8.413 HA :: 3.326 HB :: 2.336 HG11 :: 0.976 HG12 :: 0.976 HG13 :: 0.976 HG21 :: 1.129 HG22 :: 1.129 HG23 :: 1.129 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 119.431 Ave N Shift Values>> N :: 121.14(4.54) 1.Q143 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.37 K 0.34 R 0.15 E 0.05 I 0.03 M 0.02 C Shift Assignments>> C :: 178.040 CA :: 58.704 CB :: 27.993 CG :: 33.650 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 :: 7.798 HA :: 3.823 HB2 :: 2.085 HB3 :: 2.141 HG2 :: 2.422 HG3 :: 2.477 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 118.482 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.M144 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.98 A 0.01 HN Overlap>> 1.E47 1.H107 1.E47 1.H107 1.D50 1.D50 C Shift Assignments>> C :: 178.388 CA :: 58.860 CB :: 32.776 CG :: 31.399 CE :: 17.168 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 :: 7.754 HA :: 4.045 HB2 :: 2.172 HG2 :: 2.255 HG3 :: 2.559 HE1 :: 1.854 HE2 :: 1.854 HE3 :: 1.854 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 :: 119.080 Ave N Shift Values>> N :: 120.09(3.57) 1.M145 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.96 A 0.01 I 0.01 C Shift Assignments>> C :: 177.274 CA :: 58.509 CB :: 34.711 CG :: 32.195 CE :: 17.268 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 :: 7.838 HA :: 3.867 HB2 :: 1.818 HB3 :: 2.011 HG2 :: 1.736 HG3 :: 2.210 HE1 :: 1.855 HE2 :: 1.855 HE3 :: 1.855 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 :: 114.172 Ave N Shift Values>> N :: 120.09(3.57) 1.T146 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 174.402 CA :: 61.775 CB :: 69.995 CG2 :: 21.965 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 :: 7.575 HA :: 4.415 HB :: 4.404 HG21 :: 1.155 HG22 :: 1.155 HG23 :: 1.155 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 :: 107.983 Ave N Shift Values>> N :: 115.42(4.75) 1.A147 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.83 M 0.15 C Shift Assignments>> C :: 177.232 CA :: 53.284 CB :: 19.194 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.395 HA :: 4.293 HB1 :: 1.506 HB2 :: 1.506 HB3 :: 1.506 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.376 Ave N Shift Values>> N :: 123.23(3.54) 1.K148 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.25 K 0.25 M 0.21 V 0.07 R 0.07 H 0.06 E 0.03 Y 0.01 HN Overlap>> 1.E139 1.E139 C Shift Assignments>> CA :: 57.922 CB :: 33.663 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 :: 8.097 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 :: 126.442 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.G1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.P2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 177.520 CA :: 63.529 CB :: 32.249 CG :: 27.152 CD :: 49.660 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 :: 4.472 HB2 :: 1.988 HB3 :: 2.311 HG2 :: 2.032 HD2 :: 3.568 HD3 :: 3.606 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) 2.G3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.87 L 0.09 R 0.01 C Shift Assignments>> C :: 174.479 CA :: 45.360 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 3.986 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 2.S4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.135 CA :: 58.812 CB :: 63.628 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.179 HA :: 4.387 HB2 :: 3.877 HB3 :: 3.939 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 :: 115.924 Ave N Shift Values>> N :: 116.28(3.52) 2.K5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.99 C Shift Assignments>> C :: 177.125 CA :: 57.287 CB :: 32.541 CG :: 24.696 CD :: 28.945 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 :: 8.456 HA :: 4.268 HB2 :: 1.835 HG2 :: 1.423 HD2 :: 1.668 HE2 :: 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 :: 124.096 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.R6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.8 K 0.1 G 0.07 C Shift Assignments>> C :: 177.560 CA :: 57.229 CB :: 30.401 CG :: 27.126 CD :: 43.141 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 :: 8.189 HA :: 4.279 HB2 :: 1.806 HG2 :: 1.679 HD2 :: 3.213 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 :: 120.715 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 2.K7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.99 HN Overlap>> 1.A73 1.A73 C Shift Assignments>> C :: 177.822(D) CA :: 57.732(D) CB :: 32.348(D) CG :: 24.879 CD :: 28.900 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 :: 8.292(D) HA :: 4.235 HB2 :: 1.943 HE2 :: 2.969 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 :: 121.311(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.Q8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.38 K 0.37 E 0.1 R 0.08 M 0.03 I 0.02 C Shift Assignments>> C :: 178.816(D) CA :: 58.255(D) CB :: 28.588(D) CG :: 33.903 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 :: 8.347(D) HA :: 4.041 HB2 :: 2.068 HG2 :: 2.276 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 :: 119.967(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 2.E9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.65 E 0.3 K 0.02 HN Overlap>> 1.E45 1.E45 C Shift Assignments>> C :: 177.589(D) CA :: 60.468(D) CB :: 29.184(D) CG :: 37.277 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 :: 8.876(D) HA :: 3.669 HB2 :: 2.040 HB3 :: 2.216 HG2 :: 2.045 HG3 :: 2.245 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 :: 120.732(D) Ave N Shift Values>> N :: 120.67(3.48) 2.E10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.46 I 0.45 K 0.04 M 0.02 Q 0.01 HN Overlap>> 1.D50 1.D50 C Shift Assignments>> C :: 177.444 CA :: 60.518(D) CB :: 29.824(D) CG :: 36.702 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 :: 7.934(D) HA :: 3.947 HB2 :: 2.205 HG2 :: 2.291 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 :: 119.109(D) Ave N Shift Values>> N :: 120.67(3.48) 2.V11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 178.674 CA :: 66.214 CB :: 31.996 CG1 :: 21.167 CG2 :: 22.464 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 :: 7.814 HA :: 3.598 HB :: 2.109 HG11 :: 0.955 HG12 :: 0.955 HG13 :: 0.955 HG21 :: 1.034 HG22 :: 1.034 HG23 :: 1.034 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 :: 116.473 Ave N Shift Values>> N :: 121.14(4.54) 2.S12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.26 V 0.26 T 0.23 I 0.18 F 0.01 Y 0.01 S 0.01 C Shift Assignments>> C :: 174.794 CA :: 63.040 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.973 HA :: 4.091 HB2 :: 3.862 HB3 :: 4.015 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 :: 115.895 Ave N Shift Values>> N :: 116.28(3.52) 2.A13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.7 A 0.18 I 0.09 C Shift Assignments>> C :: 178.016 CA :: 56.155(D) CB :: 17.715(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.348(D) HA :: 3.586 HB1 :: 1.278 HB2 :: 1.278 HB3 :: 1.278 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.361(D) Ave N Shift Values>> N :: 123.23(3.54) 2.I14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 178.151 CA :: 65.074 CB :: 38.163 CG1 :: 31.031 CG2 :: 16.900 CD1 :: 13.893 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 :: 7.676 HA :: 4.315 HB :: 1.867 HG12 :: 0.901 HG13 :: 2.074 HG21 :: 0.824 HG22 :: 0.824 HG23 :: 0.824 HD11 :: 0.868 HD12 :: 0.868 HD13 :: 0.868 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 :: 117.173 Ave N Shift Values>> N :: 121.46(4.28) 2.I15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 179.245 CA :: 65.554 CB :: 38.124 CG1 :: 29.431 CG2 :: 17.660 CD1 :: 14.034 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 :: 7.671 HA :: 3.540 HB :: 1.938 HG12 :: 1.078 HG13 :: 1.802 HG21 :: 0.749 HG22 :: 0.749 HG23 :: 0.749 HD11 :: 0.823 HD12 :: 0.823 HD13 :: 0.823 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 :: 119.870 Ave N Shift Values>> N :: 121.46(4.28) 2.I16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 HN Overlap>> 1.F141 1.F141 C Shift Assignments>> C :: 177.240 CA :: 66.208 CB :: 38.819 CG1 :: 29.244 CG2 :: 18.571 CD1 :: 12.542 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 :: 7.441 HA :: 3.285 HB :: 1.537 HG12 :: -0.007 HG13 :: 1.485 HG21 :: 0.561 HG22 :: 0.561 HG23 :: 0.561 HD11 :: -0.232 HD12 :: -0.232 HD13 :: -0.232 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 :: 119.970 Ave N Shift Values>> N :: 121.46(4.28) 2.Q17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.47 E 0.17 Q 0.16 K 0.11 R 0.06 HN Overlap>> 1.E6 1.E6 C Shift Assignments>> C :: 179.057 CA :: 60.163 CB :: 26.850 CG :: 35.149 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 :: 9.105 HA :: 3.760 HB2 :: 1.895 HB3 :: 2.642 HG2 :: 2.464 HG3 :: 2.289 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 :: 120.401 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 2.R18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.49 G 0.47 K 0.02 C Shift Assignments>> C :: 180.100 CA :: 60.019 CB :: 30.243 CG :: 28.331 CD :: 44.141 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 :: 9.081 HA :: 4.050 HB2 :: 1.946 HG2 :: 1.684 HG3 :: 2.115 HD2 :: 2.969 HD3 :: 3.120 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 :: 117.024 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 2.A19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.48 A 0.46 I 0.03 C Shift Assignments>> C :: 180.510 CA :: 55.271 CB :: 18.639 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.983 HA :: 4.154 HB1 :: 1.578 HB2 :: 1.578 HB3 :: 1.578 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.810 Ave N Shift Values>> N :: 123.23(3.54) 2.Y20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.99 C Shift Assignments>> C :: 177.404 CA :: 62.042 CB :: 38.290 CD1 :: 132.299 CD2 :: 132.299 CE1 :: 118.521 CE2 :: 118.521 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 :: 9.325 HA :: 4.520 HB2 :: 2.960 HB3 :: 3.214 HD1 :: 7.032 HD2 :: 7.032 HE1 :: 6.916 HE2 :: 6.916 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 :: 122.236 Ave N Shift Values>> N :: 120.52(4.2) 2.R21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.53 G 0.42 R 0.03 C Shift Assignments>> C :: 179.510 CA :: 61.147 CB :: 29.660 CG :: 30.939 CD :: 43.108 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 :: 8.652 HA :: 3.790 HB2 :: 1.842 HG2 :: 1.524 HG3 :: 1.992 HD2 :: 3.014 HD3 :: 3.193 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 :: 118.222 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 2.R22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.69 G 0.21 K 0.08 C Shift Assignments>> C :: 178.603 CA :: 59.977 CB :: 30.365 CG :: 28.170 CD :: 43.572 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 :: 7.934 HA :: 4.058 HB2 :: 2.036 HG2 :: 1.575 HG3 :: 1.890 HD2 :: 3.330 HD3 :: 3.237 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 :: 119.497 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 2.Y23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.99 C Shift Assignments>> C :: 177.422 CA :: 60.813 CB :: 37.784 CD1 :: 133.538 CD2 :: 133.538 CE1 :: 118.502 CE2 :: 118.502 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 :: 7.881 HA :: 4.299 HB2 :: 3.247 HB3 :: 3.389 HD1 :: 7.040 HD2 :: 7.040 HE1 :: 6.984 HE2 :: 6.984 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 :: 123.132 Ave N Shift Values>> N :: 120.52(4.2) 2.L24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.87 R 0.06 A 0.02 G 0.02 HN Overlap>> 1.R86 1.R86 C Shift Assignments>> C :: 180.033 CA :: 57.458 CB :: 42.144 CG :: 26.060 CD1 :: 22.391 CD2 :: 25.470 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 :: 8.441 HA :: 3.529 HB2 :: 1.221 HB3 :: 1.667 HG :: 1.210 HD11 :: 0.771 HD12 :: 0.771 HD13 :: 0.771 HD21 :: 0.780 HD22 :: 0.780 HD23 :: 0.780 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 :: 120.413 Ave N Shift Values>> N :: 121.86(3.9) 2.L25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.94 R 0.03 G 0.01 HN Overlap>> 1.T34 1.T34 C Shift Assignments>> C :: 179.162 CA :: 57.235 CB :: 41.936 CG :: 26.966 CD1 :: 23.724 CD2 :: 24.804 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 :: 7.496 HA :: 4.030 HB2 :: 1.633 HB3 :: 1.775 HG :: 1.742 HD11 :: 0.853 HD12 :: 0.853 HD13 :: 0.853 HD21 :: 0.894 HD22 :: 0.894 HD23 :: 0.894 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 :: 118.616 Ave N Shift Values>> N :: 121.86(3.9) 2.K26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.8 R 0.17 G 0.01 C Shift Assignments>> C :: 178.082 CA :: 58.163 CB :: 32.403 CG :: 24.909 CD :: 29.474 CE :: 42.174 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 :: 7.616 HA :: 4.051 HB2 :: 1.880 HG2 :: 1.433 HG3 :: 1.574 HD2 :: 1.714 HE2 :: 3.000 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 :: 118.783 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.Q27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.38 Q 0.38 M 0.09 R 0.08 E 0.04 C Shift Assignments>> C :: 177.010 CA :: 56.439 CB :: 29.023 CG :: 33.335 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 :: 7.734 HA :: 4.051 HB2 :: 1.819 HG2 :: 2.063 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 :: 116.972 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 2.K28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.77 R 0.21 C Shift Assignments>> C :: 176.948 CA :: 56.937 CB :: 32.667 CG :: 24.784 CD :: 28.978 CE :: 41.975 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 :: 7.740 HA :: 4.175 HB2 :: 1.795 HB3 :: 1.854 HG2 :: 1.399 HG3 :: 1.491 HD2 :: 1.636 HE2 :: 2.929 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 :: 119.342 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.V29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 HN Overlap>> 1.K75 1.K75 C Shift Assignments>> C :: 175.876 CA :: 62.432 CB :: 32.366 CG1 :: 21.141 CG2 :: 20.652 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 :: 7.643 HA :: 4.056 HB :: 2.109 HG11 :: 0.914 HG12 :: 0.914 HG13 :: 0.914 HG21 :: 0.942 HG22 :: 0.942 HG23 :: 0.942 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 :: 118.304 Ave N Shift Values>> N :: 121.14(4.54) 2.K30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.77 R 0.2 G 0.01 HN Overlap>> 1.A57 1.A57 C Shift Assignments>> C :: 175.436 CA :: 56.275 CB :: 32.969 CG :: 24.545 CD :: 29.021 CE :: 42.149 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 :: 8.051 HA :: 4.296 HB2 :: 1.750 HB3 :: 1.842 HG2 :: 1.422 HG3 :: 1.445 HD2 :: 1.667 HE2 :: 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 :: 125.120 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.K31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.26 K 0.24 M 0.22 R 0.06 V 0.06 H 0.06 E 0.04 Y 0.01 C Shift Assignments>> CA :: 57.717 CB :: 33.804 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 :: 7.918 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 128.570 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) ########################################################################### Overall Results: #Consistent: 167 #Clerical: 9 #Suspicious: 3 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 178 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 179 #Suspicious: 0 C Shift Results: #Consistent: 752 #Duplicate: 24 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent:1105 #Duplicate: 9 #Unknown: 0 #Suspicious: 5 #Anomalous: 0 N Shift Results: #Consistent: 169 #Duplicate: 9 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.I27 HG21 = -0.142(S), Expected = 0.77, Std = 0.2700, ChiSquare = 7.3074e-04 1.I27 HG22 = -0.142(S), Expected = 0.77, Std = 0.2700, ChiSquare = 7.3074e-04 1.I27 HG23 = -0.142(S), Expected = 0.77, Std = 0.2700, ChiSquare = 7.3074e-04 1.M72 HG2 = 1.001(S), Expected = 2.42, Std = 0.3500, ChiSquare = 5.0288e-05 1.D78 C = 176.307(D), Expected = 176.40, Std = 1.7500, ChiSquare = 9.5762e-01 1.D78 CA = 54.588(D), Expected = 54.69, Std = 2.0300, ChiSquare = 9.5993e-01 1.D78 CB = 41.102(D), Expected = 40.88, Std = 1.6200, ChiSquare = 8.9100e-01 1.D78 H = 8.266(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.3953e-01 1.D78 N = 121.708(D), Expected = 120.65, Std = 3.8600, ChiSquare = 7.8401e-01 1.T79 C = 174.011(D), Expected = 174.54, Std = 1.7600, ChiSquare = 7.6374e-01 1.T79 CA = 62.018(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.3783e-01 1.T79 CB = 69.952(D), Expected = 69.73, Std = 1.6300, ChiSquare = 8.9167e-01 1.T79 H = 7.981(D), Expected = 8.24, Std = 0.6200, ChiSquare = 6.7614e-01 1.T79 N = 114.405(D), Expected = 115.42, Std = 4.7500, ChiSquare = 8.3079e-01 1.D80 C = 175.928(D), Expected = 176.40, Std = 1.7500, ChiSquare = 7.8738e-01 1.D80 CA = 54.388(D), Expected = 54.69, Std = 2.0300, ChiSquare = 8.8174e-01 1.D80 CB = 41.778(D), Expected = 40.88, Std = 1.6200, ChiSquare = 5.7936e-01 1.D80 H = 8.248(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.1487e-01 1.D80 N = 122.779(D), Expected = 120.65, Std = 3.8600, ChiSquare = 5.8125e-01 1.S81 CA = 58.486(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.1000e-01 1.S81 CB = 64.375(D), Expected = 63.80, Std = 1.4800, ChiSquare = 6.9764e-01 1.S81 H = 8.557(D), Expected = 8.28, Std = 0.5900, ChiSquare = 6.3872e-01 1.S81 N = 117.341(D), Expected = 116.28, Std = 3.5200, ChiSquare = 7.6309e-01 1.F89 HB2 = 1.590(S), Expected = 3.00, Std = 0.3700, ChiSquare = 1.3851e-04 2.K7 C = 177.822(D), Expected = 176.64, Std = 2.0000, ChiSquare = 5.5452e-01 2.K7 CA = 57.732(D), Expected = 56.95, Std = 2.2000, ChiSquare = 7.2225e-01 2.K7 CB = 32.348(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.0389e-01 2.K7 H = 8.292(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.6501e-01 2.K7 N = 121.311(D), Expected = 121.05, Std = 3.7700, ChiSquare = 9.4481e-01 2.Q8 C = 178.816(D), Expected = 176.31, Std = 1.9500, ChiSquare = 1.9875e-01 2.Q8 CA = 58.255(D), Expected = 56.57, Std = 2.1400, ChiSquare = 4.3106e-01 2.Q8 CB = 28.588(D), Expected = 29.19, Std = 1.8200, ChiSquare = 7.4082e-01 2.Q8 H = 8.347(D), Expected = 8.22, Std = 0.5900, ChiSquare = 8.2957e-01 2.Q8 N = 119.967(D), Expected = 119.89, Std = 3.6000, ChiSquare = 9.8294e-01 2.E9 C = 177.589(D), Expected = 176.87, Std = 1.9500, ChiSquare = 7.1234e-01 2.E9 CA = 60.468(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.3201e-01 2.E9 CB = 29.184(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.3106e-01 2.E9 H = 8.876(D), Expected = 8.33, Std = 0.5900, ChiSquare = 3.5475e-01 2.E9 N = 120.732(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.8579e-01 2.E10 CA = 60.518(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.2598e-01 2.E10 CB = 29.824(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.1389e-01 2.E10 H = 7.934(D), Expected = 8.33, Std = 0.5900, ChiSquare = 5.0210e-01 2.E10 N = 119.109(D), Expected = 120.67, Std = 3.4800, ChiSquare = 6.5375e-01 2.A13 CA = 56.155(D), Expected = 53.14, Std = 1.9800, ChiSquare = 1.2783e-01 2.A13 CB = 17.715(D), Expected = 19.01, Std = 1.8300, ChiSquare = 4.7916e-01 2.A13 H = 8.348(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.0517e-01 2.A13 N = 123.361(D), Expected = 123.23, Std = 3.5400, ChiSquare = 9.7048e-01