Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.F1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.92 F 0.06 C Shift Assignments>> CA :: 56.716 CB :: 37.027 CD1 :: 129.310 CD2 :: 129.310 CE1 :: 129.397 CE2 :: 129.397 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 :: 8.300 HA :: 4.577 HB2 :: 3.154 HB3 :: 3.154 HD1 :: 7.235 HD2 :: 7.235 HE1 :: 7.363 HE2 :: 7.363 HZ :: 7.319 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 :: 120.175 Ave N Shift Values>> N :: 120.45(4.18) 1.L2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 A 0.34 L 0.28 C Shift Assignments>> CA :: 54.714 CB :: 39.955 CG :: 25.001 CD1 :: 23.160 CD2 :: 21.713 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 :: 7.908 HA :: 4.105 HB2 :: 1.579 HB3 :: 1.699 HG :: 1.579 HD11 :: 0.925 HD12 :: 0.925 HD13 :: 0.925 HD21 :: 0.866 HD22 :: 0.866 HD23 :: 0.866 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 :: 122.850 Ave N Shift Values>> N :: 121.86(3.9) 1.E3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.31 C 0.28 K 0.2 E 0.09 R 0.08 I 0.01 HN Overlap>> 1.K25 1.K25 C Shift Assignments>> CA :: 55.682 CB :: 27.760 CG :: 34.446 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 :: 8.485 HA :: 4.207 HB2 :: 2.048 HB3 :: 2.048 HG2 :: 2.294 HG3 :: 2.347 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 :: 119.00 Ave N Shift Values>> N :: 120.67(3.48) 1.K4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.77 A 0.09 K 0.08 R 0.03 C Shift Assignments>> CA :: 54.307 CB :: 31.352 CG :: 23.223 CD :: 26.966 CE :: 40.380 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 :: 8.061 HA :: 4.429 HB2 :: 1.932 HB3 :: 2.025 HG2 :: 1.504 HG3 :: 1.630 HD2 :: 1.800 HD3 :: 1.840 HE2 :: 3.088 HE3 :: 3.088 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 :: 118.892 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.I5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 I 0.46 C Shift Assignments>> CA :: 62.204 CB :: 35.970 CG1 :: 26.716 CG2 :: 15.560 CD1 :: 11.580 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 :: 7.649 HA :: 3.688 HB :: 1.835 HG12 :: 1.043 HG13 :: 1.643 HG21 :: 0.809 HG22 :: 0.809 HG23 :: 0.809 HD11 :: 0.872 HD12 :: 0.872 HD13 :: 0.872 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 120.007 Ave N Shift Values>> N :: 121.46(4.28) 1.E6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 K 0.39 Q 0.04 V 0.02 R 0.02 I 0.01 HN Overlap>> 1.C43 1.C43 C Shift Assignments>> CA :: 58.448 CB :: 24.840 CG :: 34.300 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 :: 8.614 HA :: 4.240 HB2 :: 1.944 HB3 :: 2.034 HG2 :: 2.223 HG3 :: 2.288 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 :: 122.120 Ave N Shift Values>> N :: 120.67(3.48) 1.P7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.77 G 0.2 P 0.02 C Shift Assignments>> CA :: 63.604 CB :: 28.826 CG :: 25.900 CD :: 47.860 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 :: 4.238 HB2 :: 1.698 HB3 :: 2.322 HG2 :: 2.024 HG3 :: 2.078 HD2 :: 3.494 HD3 :: 3.612 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.A8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.98 C 0.01 C Shift Assignments>> CA :: 52.213 CB :: 16.842 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.211 HA :: 3.119 HB1 :: 1.021 HB2 :: 1.021 HB3 :: 1.021 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.501 Ave N Shift Values>> N :: 123.23(3.54) 1.Q9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 R 0.29 K 0.26 Q 0.06 HN Overlap>> 1.H24 1.H24 C Shift Assignments>> CA :: 57.260 CB :: 26.216 CG :: 32.020 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 :: 8.280 HA :: 3.812 HB2 :: 2.144 HB3 :: 2.241 HG2 :: 2.292 HG3 :: 2.352 HE21 :: 7.525 HE22 :: 6.797 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 :: 120.362 NE2 :: 112.222 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.E10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 Q 0.28 K 0.14 R 0.11 E 0.06 I 0.02 HN Overlap>> 1.K20 1.K20 C Shift Assignments>> CA :: 57.120 CB :: 27.239 CG :: 34.226 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 :: 8.123 HA :: 3.944 HB2 :: 2.020 HB3 :: 2.020 HG2 :: 2.181 HG3 :: 2.364 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 :: 120.966 Ave N Shift Values>> N :: 120.67(3.48) 1.E11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 R 0.29 Q 0.16 K 0.14 HN Overlap>> 1.K20 1.K20 C Shift Assignments>> CA :: 57.253 CB :: 26.875 CG :: 32.618 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 :: 8.002 HA :: 4.165 HB2 :: 2.451 HB3 :: 2.135 HG2 :: 2.552 HG3 :: 2.552 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.066 Ave N Shift Values>> N :: 120.67(3.48) 1.H12 Overall: Suspicious Typing: Suspicious SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.99 C Shift Assignments>> CA :: 58.958 CB :: 26.513 CD2 :: 138.851(S) Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.429 HA :: 3.593 HB2 :: 2.973 HB3 :: 3.263 HD1 :: 12.635 HD2 :: 6.914 HE1 :: 8.119 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 :: 118.812 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.E13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 Q 0.28 K 0.12 R 0.11 E 0.06 I 0.02 C Shift Assignments>> CA :: 56.963 CB :: 27.099 CG :: 34.285 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 :: 8.303 HA :: 3.675 HB2 :: 2.002 HB3 :: 2.087 HG2 :: 2.297 HG3 :: 2.420 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 :: 119.305 Ave N Shift Values>> N :: 120.67(3.48) 1.K14 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.93 K 0.03 A 0.01 C Shift Assignments>> CA :: 56.390 CB :: 31.360 CG :: 23.257 CD :: 27.172 CE :: 39.771 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 :: 7.149 HA :: 3.896 HB2 :: 0.792(S) HB3 :: 1.195 HG2 :: 0.792 HG3 :: 1.195 HD2 :: 1.434 HD3 :: 1.434 HE2 :: 2.810 HE3 :: 2.810 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 115.008 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Y15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.82 Y 0.17 C Shift Assignments>> CA :: 55.160 CB :: 38.303 CD1 :: 131.029 CD2 :: 131.029 CE1 :: 115.494 CE2 :: 115.494 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 :: 7.915 HA :: 4.829 HB2 :: 2.637 HB3 :: 3.325 HD1 :: 7.148 HD2 :: 7.148 HE1 :: 6.815 HE2 :: 6.815 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 :: 115.369 Ave N Shift Values>> N :: 120.52(4.2) 1.H16 Overall: Suspicious Typing: Suspicious SRO: Suspicious C Shifts: Suspicious H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.98 A 0.01 C Shift Assignments>> CA :: 54.592 CB :: 24.964 CD2 :: 136.861(S) Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.617 HA :: 1.954(S) HB2 :: 2.956 HB3 :: 2.820 HD2 :: 6.747 HE1 :: 7.858 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 :: 117.959 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) SRO Rule Breaks>> (HA > HB2 : 0.9926) (HA > HB3 : 0.9952) 1.S17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 56.586 CB :: 61.215 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 6.661 HA :: 4.394 HB2 :: 3.460 HB3 :: 4.058 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 :: 111.196 Ave N Shift Values>> N :: 116.28(3.52) 1.N18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.65 C 0.27 Y 0.02 E 0.01 F 0.01 C Shift Assignments>> CA :: 50.223 CB :: 36.617 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 :: 8.918 HA :: 4.668 HB2 :: 3.125 HB3 :: 3.607 HD21 :: 7.595 HD22 :: 6.860 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 123.764 ND2 :: 112.110 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.V19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.69 C 0.3 C Shift Assignments>> CA :: 65.275 CB :: 30.048 CG1 :: 19.402 CG2 :: 21.652 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 :: 8.237 HA :: 3.372 HB :: 2.068 HG11 :: 0.935 HG12 :: 0.935 HG13 :: 0.935 HG21 :: 1.025 HG22 :: 1.025 HG23 :: 1.025 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 116.465 Ave N Shift Values>> N :: 121.14(4.54) 1.K20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.95 L 0.01 K 0.01 HN Overlap>> 1.E11 1.E10 1.E11 1.E10 C Shift Assignments>> CA :: 57.550 CB :: 30.060 CG :: 23.253 CD :: 27.041 CE :: 39.790 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.036 HA :: 3.971 HB2 :: 1.828 HB3 :: 1.892 HG2 :: 1.362 HG3 :: 1.494 HD2 :: 1.690 HD3 :: 1.690 HE2 :: 2.970 HE3 :: 2.970 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 :: 121.024 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 Q 0.25 K 0.18 E 0.13 R 0.06 I 0.03 C Shift Assignments>> CA :: 57.214 CB :: 27.800 CG :: 34.689 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 :: 8.471 HA :: 4.134 HB2 :: 2.015 HB3 :: 2.222 HG2 :: 2.314 HG3 :: 2.480 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 :: 120.855 Ave N Shift Values>> N :: 120.67(3.48) 1.L22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.62 L 0.26 A 0.1 G 0.01 C Shift Assignments>> CA :: 55.945 CB :: 41.731 CG :: 24.200 CD1 :: 22.469 CD2 :: 25.140 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 :: 8.810 HA :: 4.345 HB2 :: 2.105 HB3 :: 1.307 HG :: 2.002 HD11 :: 1.100 HD12 :: 1.100 HD13 :: 1.100 HD21 :: 0.860 HD22 :: 0.860 HD23 :: 0.860 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 :: 119.620 Ave N Shift Values>> N :: 121.86(3.9) 1.S23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 60.405 CB :: 61.100 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.481 HA :: 4.286 HB2 :: 3.937 HB3 :: 3.937 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 :: 115.093 Ave N Shift Values>> N :: 116.28(3.52) 1.H24 Overall: Suspicious Typing: Suspicious SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.99 HN Overlap>> 1.Q9 1.Q9 C Shift Assignments>> CA :: 56.762 CB :: 27.709 CD2 :: 134.531(S) Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.219 HA :: 4.378 HB2 :: 3.187 HB3 :: 3.287 HD2 :: 7.094 HE1 :: 8.068 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 :: 120.324 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.K25 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.96 K 0.02 HN Overlap>> 1.E3 1.E3 C Shift Assignments>> CA :: 57.305 CB :: 31.066 CG :: 23.283 CD :: 27.485 CE :: 39.588 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 :: 8.386 HA :: 3.725 HB2 :: 1.322 HB3 :: 1.691 HG2 :: 0.084(S) HG3 :: 0.985 HD2 :: 1.397 HD3 :: 1.397 HE2 :: 2.705 HE3 :: 2.705 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 :: 119.025 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.F26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.77 Y 0.14 F 0.07 C Shift Assignments>> CA :: 56.490 CB :: 38.145 CD1 :: 129.294 CD2 :: 129.294 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 :: 7.810 HA :: 4.625 HB2 :: 2.823 HB3 :: 3.488 HD1 :: 7.552 HD2 :: 7.552 HE1 :: 7.290 HE2 :: 7.290 HZ :: 7.220 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 :: 112.122 Ave N Shift Values>> N :: 120.45(4.18) 1.G27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.76 L 0.13 C 0.03 R 0.03 F 0.01 C Shift Assignments>> CA :: 45.033 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.708 HA2 :: 3.919 HA3 :: 4.005 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.411 Ave N Shift Values>> N :: 109.67(3.87) 1.I28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.72 A 0.26 I 0.01 C Shift Assignments>> CA :: 55.467 CB :: 36.014 CG1 :: 23.173 CG2 :: 16.625 CD1 :: 12.161 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 :: 6.805 HA :: 4.682 HB :: 1.640 HG12 :: 0.957 HG13 :: 1.425 HG21 :: 0.883 HG22 :: 0.883 HG23 :: 0.883 HD11 :: 0.624 HD12 :: 0.624 HD13 :: 0.624 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 :: 110.200 Ave N Shift Values>> N :: 121.46(4.28) 1.P29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.92 P 0.05 G 0.01 C Shift Assignments>> CA :: 60.277 CB :: 30.730 CG :: 25.790 CD :: 48.545 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 :: 4.482 HB2 :: 1.757 HB3 :: 2.571 HG2 :: 1.940 HG3 :: 2.018 HD2 :: 3.095 HD3 :: 3.698 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.N30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.28 C 0.26 N 0.15 Y 0.12 F 0.08 K 0.03 I 0.02 Q 0.01 C Shift Assignments>> CA :: 55.372 CB :: 36.688 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>> HA :: 4.168 HB2 :: 2.645 HB3 :: 2.871 HD21 :: 7.733 HD22 :: 7.101 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>> ND2 :: 112.937 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 L 0.41 A 0.04 C Shift Assignments>> CA :: 56.459 CB :: 40.233 CG :: 25.100 CD1 :: 22.718 CD2 :: 22.668 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 :: 8.759 HA :: 3.976 HB2 :: 1.507 HB3 :: 1.735 HG :: 1.652 HD11 :: 0.924 HD12 :: 0.924 HD13 :: 0.924 HD21 :: 0.879 HD22 :: 0.879 HD23 :: 0.879 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 117.970 Ave N Shift Values>> N :: 121.86(3.9) 1.V32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.52 C 0.47 C Shift Assignments>> CA :: 62.962 CB :: 29.962 CG1 :: 19.778 CG2 :: 20.677 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 :: 6.787 HA :: 3.709 HB :: 1.937 HG11 :: 0.911 HG12 :: 0.911 HG13 :: 0.911 HG21 :: 0.973 HG22 :: 0.973 HG23 :: 0.973 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 :: 119.038 Ave N Shift Values>> N :: 121.14(4.54) 1.A33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.96 C 0.02 C Shift Assignments>> CA :: 53.372 CB :: 17.910 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.815 HA :: 3.811 HB1 :: 1.519 HB2 :: 1.519 HB3 :: 1.519 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.936 Ave N Shift Values>> N :: 123.23(3.54) 1.R34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.32 L 0.32 C 0.3 R 0.03 C Shift Assignments>> CA :: 57.160 CB :: 27.805 CG :: 25.627 CD :: 41.396 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 :: 8.799 HA :: 3.774 HB2 :: 1.853 HB3 :: 1.886 HG2 :: 1.678 HG3 :: 1.715 HD2 :: 3.162 HD3 :: 3.196 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 :: 117.723 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.Q35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 K 0.32 R 0.27 Q 0.02 C Shift Assignments>> CA :: 56.620 CB :: 25.820 CG :: 31.610 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 :: 7.451 HA :: 3.995 HB2 :: 2.155 HB3 :: 2.266 HG2 :: 2.403 HG3 :: 2.480 HE21 :: 7.326 HE22 :: 6.775 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 :: 119.712 NE2 :: 111.927 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.I36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.57 I 0.42 C Shift Assignments>> CA :: 63.114 CB :: 35.931 CG1 :: 26.400 CG2 :: 14.785 CD1 :: 12.724 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 :: 7.550 HA :: 3.528 HB :: 1.847 HG12 :: 0.919 HG13 :: 1.831 HG21 :: 0.593 HG22 :: 0.593 HG23 :: 0.593 HD11 :: 0.627 HD12 :: 0.627 HD13 :: 0.627 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 121.168 Ave N Shift Values>> N :: 121.46(4.28) 1.V37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.61 C 0.38 C Shift Assignments>> CA :: 64.848 CB :: 29.446 CG1 :: 19.607 CG2 :: 21.311 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 :: 7.598 HA :: 2.731 HB :: 1.827 HG11 :: 0.967 HG12 :: 0.967 HG13 :: 0.967 HG21 :: 0.931 HG22 :: 0.931 HG23 :: 0.931 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 :: 120.840 Ave N Shift Values>> N :: 121.14(4.54) 1.N38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.36 C 0.32 E 0.12 K 0.05 Q 0.04 Y 0.03 F 0.02 C Shift Assignments>> CA :: 52.545 CB :: 35.856 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 :: 8.630 HA :: 4.444 HB2 :: 2.761 HB3 :: 2.822 HD21 :: 7.468 HD22 :: 6.793 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 :: 116.639 ND2 :: 111.149 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.S39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 56.810 CB :: 61.597 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.338 HA :: 4.368 HB2 :: 3.975 HB3 :: 3.975 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 113.951 Ave N Shift Values>> N :: 116.28(3.52) 1.C40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.26 R 0.25 C 0.14 Q 0.12 H 0.07 K 0.05 E 0.04 I 0.03 C Shift Assignments>> CA :: 56.210 CB :: 26.889 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.392 HA :: 4.473 HB2 :: 2.869 HB3 :: 3.540 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 125.928 Ave N Shift Values>> N :: 120.17(4.64) 1.A41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.96 C 0.02 I 0.01 C Shift Assignments>> CA :: 53.141 CB :: 16.553 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.142 HA :: 4.103 HB1 :: 1.520 HB2 :: 1.520 HB3 :: 1.520 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 134.186 Ave N Shift Values>> N :: 123.23(3.54) 1.Q42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.3 R 0.27 K 0.25 Q 0.16 C Shift Assignments>> CA :: 56.919 CB :: 27.810 CG :: 32.230 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 :: 8.424 HA :: 4.167 HB2 :: 1.881 HB3 :: 2.064 HG2 :: 2.193 HG3 :: 2.267 HE21 :: 7.368 HE22 :: 6.622 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 :: 119.388 NE2 :: 112.824 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.C43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.43 P 0.31 C 0.16 R 0.03 HN Overlap>> 1.E6 1.E6 C Shift Assignments>> CA :: 62.058 CB :: 27.287 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.561 HA :: 4.218 HB2 :: 3.089 HB3 :: 3.113 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 122.149 Ave N Shift Values>> N :: 120.17(4.64) 1.Q44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.42 C 0.33 K 0.17 Q 0.05 C Shift Assignments>> CA :: 55.044 CB :: 26.607 CG :: 31.644 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 :: 8.135 HA :: 4.178 HB2 :: 2.136 HB3 :: 2.149 HG2 :: 2.441 HG3 :: 2.480 HE21 :: 7.320 HE22 :: 6.821 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 :: 119.848 NE2 :: 113.234 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.Q45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 C 0.33 K 0.14 Q 0.08 C Shift Assignments>> CA :: 54.489 CB :: 26.800 CG :: 31.850 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 :: 7.889 HA :: 4.248 HB2 :: 2.093 HB3 :: 2.172 HG2 :: 2.426 HG3 :: 2.486 HE21 :: 7.517 HE22 :: 6.831 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 :: 119.655 NE2 :: 113.052 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.K46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.85 A 0.1 K 0.02 C Shift Assignments>> CA :: 54.700 CB :: 30.910 CG :: 23.023 CD :: 27.000 CE :: 39.906 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 :: 8.043 HA :: 4.303 HB2 :: 1.848 HB3 :: 1.917 HG2 :: 1.464 HG3 :: 1.538 HD2 :: 1.709 HD3 :: 1.709 HE2 :: 3.017 HE3 :: 3.017 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 :: 121.592 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 L 0.3 G 0.06 F 0.05 K 0.04 C 0.03 Y 0.03 I 0.01 C Shift Assignments>> CA :: 43.306 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.202 HA2 :: 3.981 HA3 :: 3.981 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.793 Ave N Shift Values>> N :: 109.67(3.87) 1.E48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.35 K 0.25 C 0.24 R 0.07 E 0.06 C Shift Assignments>> CA :: 54.387 CB :: 28.310 CG :: 34.136 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 :: 8.224 HA :: 4.280 HB2 :: 1.948 HB3 :: 2.064 HG2 :: 2.277 HG3 :: 2.315 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.446 Ave N Shift Values>> N :: 120.67(3.48) 1.A49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.98 C Shift Assignments>> CA :: 50.412 CB :: 17.156 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.264 HA :: 4.314 HB1 :: 1.367 HB2 :: 1.367 HB3 :: 1.367 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.657 Ave N Shift Values>> N :: 123.23(3.54) 1.I50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.85 I 0.14 C Shift Assignments>> CA :: 59.071 CB :: 36.520 CG1 :: 25.196 CG2 :: 15.545 CD1 :: 10.990 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 :: 7.963 HA :: 4.093 HB :: 1.797 HG12 :: 1.134 HG13 :: 1.366 HG21 :: 0.805 HG22 :: 0.805 HG23 :: 0.805 HD11 :: 0.805 HD12 :: 0.805 HD13 :: 0.805 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 120.168 Ave N Shift Values>> N :: 121.46(4.28) 1.H51 Overall: Suspicious Typing: Suspicious SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.99 C Shift Assignments>> CA :: 53.470 CB :: 27.625 CD2 :: 134.871(S) Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.354 HA :: 4.710 HB2 :: 3.137 HB3 :: 3.234 HD2 :: 7.172 HE1 :: 8.190 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 :: 123.390 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.G52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.43 L 0.3 K 0.06 F 0.06 G 0.04 Y 0.03 C 0.03 I 0.01 C Shift Assignments>> CA :: 43.095 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.340 HA2 :: 3.957 HA3 :: 3.957 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.960 Ave N Shift Values>> N :: 109.67(3.87) 1.Q53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.42 C 0.29 K 0.18 Q 0.08 C Shift Assignments>> CA :: 53.660 CB :: 27.567 CG :: 31.700 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.248 HA :: 4.394 HB2 :: 1.995 HB3 :: 2.108 HG2 :: 2.335 HG3 :: 2.360 HE21 :: 7.584 HE22 :: 6.851 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 121.184 NE2 :: 113.586 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.V54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.88 V 0.11 C Shift Assignments>> CA :: 60.109 CB :: 30.810 CG1 :: 19.385 CG2 :: 18.363 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 :: 8.248 HA :: 4.165 HB :: 2.096 HG11 :: 0.931 HG12 :: 0.931 HG13 :: 0.931 HG21 :: 0.911 HG22 :: 0.911 HG23 :: 0.911 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 :: 122.516 Ave N Shift Values>> N :: 121.14(4.54) 1.N55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.7 C 0.11 Y 0.06 F 0.06 L 0.03 C Shift Assignments>> CA :: 52.658 CB :: 38.427 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 :: 8.073 HA :: 4.488 HB2 :: 2.669 HB3 :: 2.774 HD21 :: 7.500 HD22 :: 6.802 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 :: 128.509 ND2 :: 113.752 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 49 #Clerical: 0 #Suspicious: 6 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 51 #Suspicious: 4 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 54 #Suspicious: 1 C Shift Results: #Consistent: 180 #Duplicate: 0 #Unknown: 0 #Suspicious: 4 #Anomalous: 0 H Shift Results: #Consistent: 395 #Duplicate: 0 #Unknown: 0 #Suspicious: 3 #Anomalous: 0 N Shift Results: #Consistent: 62 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.H12 Typing: Suspicious 1.H12 CD2 = 138.851(S), Expected = 120.49, Std = 3.4200, ChiSquare = 7.9300e-08 1.K14 HB2 = 0.792(S), Expected = 1.78, Std = 0.2500, ChiSquare = 7.7501e-05 1.H16 Typing: Suspicious 1.H16 CD2 = 136.861(S), Expected = 120.49, Std = 3.4200, ChiSquare = 1.6943e-06 1.H16 HA = 1.954(S), Expected = 4.61, Std = 0.4300, ChiSquare = 6.5437e-10 1.H16 SRO Rule Break>> HA > HB2 : 0.992622401073105 1.H16 SRO Rule Break>> HA > HB3 : 0.995208761122519 1.H24 Typing: Suspicious 1.H24 CD2 = 134.531(S), Expected = 120.49, Std = 3.4200, ChiSquare = 4.0334e-05 1.K25 HG2 = 0.084(S), Expected = 1.37, Std = 0.2600, ChiSquare = 7.5694e-07 1.H51 Typing: Suspicious 1.H51 CD2 = 134.871(S), Expected = 120.49, Std = 3.4200, ChiSquare = 2.6112e-05