Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.M1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.19 R 0.19 M 0.17 H 0.16 E 0.14 Q 0.08 V 0.04 C Shift Assignments>> C :: 176.092 CA :: 57.401 CB :: 31.764 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 :: 8.449 HA :: 3.975 HB2 :: 2.362 HB3 :: 1.952 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 :: 119.039 Ave N Shift Values>> N :: 120.09(3.57) 1.N2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.28 Y 0.22 F 0.19 D 0.14 L 0.05 E 0.04 I 0.02 M 0.02 HN Overlap>> 1.V12 1.V12 C Shift Assignments>> C :: 173.846 CA :: 55.329 CB :: 38.455 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 :: 8.218 HA :: 4.495 HB2 :: 2.696 HB3 :: 2.696 HD21 :: 7.74 HD22 :: 6.87 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 :: 118.163 ND2 :: 113.017 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.D3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.28 L 0.19 F 0.17 Y 0.15 N 0.1 K 0.05 I 0.01 C Shift Assignments>> C :: 174.914 CA :: 55.405 CB :: 40.494 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.212 HA :: 4.454 HB2 :: 2.858 HB3 :: 2.732 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 :: 121.548 Ave N Shift Values>> N :: 120.65(3.86) 1.V4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 174.803 CA :: 66.969 CB :: 31.396 CG1 :: 21.992 CG2 :: 21.992 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 :: 7.900 HA :: 3.656 HB :: 2.031 HG11 :: 0.775 HG12 :: 0.775 HG13 :: 0.775 HG21 :: 0.744 HG22 :: 0.744 HG23 :: 0.744 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 :: 119.595 Ave N Shift Values>> N :: 121.14(4.54) 1.L5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.82 R 0.09 A 0.05 G 0.02 C Shift Assignments>> C :: 174.872 CA :: 58.727 CB :: 40.743 CG :: 23.393 CD1 :: 25.834 CD2 :: 25.728 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 :: 8.292 HA :: 3.893 HB2 :: 1.941 HB3 :: 1.513 HD11 :: 0.915 HD12 :: 0.915 HD13 :: 0.915 HD21 :: 0.836 HD22 :: 0.836 HD23 :: 0.836 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 :: 119.430 Ave N Shift Values>> N :: 121.86(3.9) 1.T6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 173.832 CA :: 68.748 CB :: 67.050 CG2 :: 21.347 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 :: 8.218 HA :: 4.193 HB :: 3.674 HG21 :: 1.164 HG22 :: 1.164 HG23 :: 1.164 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 :: 113.371 Ave N Shift Values>> N :: 115.42(4.75) 1.R7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.71 R 0.28 C Shift Assignments>> C :: 176.286 CA :: 59.327 CB :: 32.630 CG :: 27.335 CD :: 44.703 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 :: 7.590 HA :: 4.012 HB2 :: 1.929 HB3 :: 1.768 HG2 :: 1.622 HG3 :: 1.461 HD2 :: 3.468 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 :: 119.802 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.V8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 174.761 CA :: 67.873 CB :: 31.049 CG1 :: 24.687 CG2 :: 22.930 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 :: 8.783 HA :: 3.486 HB :: 2.170 HG11 :: 1.018 HG12 :: 1.018 HG13 :: 1.018 HG21 :: 0.891 HG22 :: 0.891 HG23 :: 0.891 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 :: 119.732 Ave N Shift Values>> N :: 121.14(4.54) 1.L9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.96 G 0.01 R 0.01 HN Overlap>> 1.V30 1.V30 C Shift Assignments>> C :: 175.773 CA :: 58.736 CB :: 42.134 CG :: 26.536 CD1 :: 24.177 CD2 :: 23.993 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 :: 8.798 HA :: 3.678 HB2 :: 2.035 HB3 :: 1.156 HG :: 1.691 HD11 :: 0.733 HD12 :: 0.733 HD13 :: 0.733 HD21 :: 0.579 HD22 :: 0.579 HD23 :: 0.579 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 :: 118.029 Ave N Shift Values>> N :: 121.86(3.9) 1.E10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.47 I 0.18 K 0.18 Q 0.12 M 0.02 C Shift Assignments>> C :: 175.911 CA :: 59.160 CB :: 29.161 CG :: 35.706 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 :: 7.528 HA :: 3.827 HB2 :: 2.014 HB3 :: 2.014 HG2 :: 2.251 HG3 :: 2.251 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 :: 116.181 Ave N Shift Values>> N :: 120.67(3.48) 1.V11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 174.290 CA :: 65.986 CB :: 31.349 CG1 :: 22.842 CG2 :: 22.771 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 :: 7.684 HA :: 3.601 HB :: 2.140 HG11 :: 0.997 HG12 :: 0.997 HG13 :: 0.997 HG21 :: 0.777 HG22 :: 0.777 HG23 :: 0.777 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 :: 118.229 Ave N Shift Values>> N :: 121.14(4.54) 1.V12 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Anomalous N Shifts: Consistent PRTL>> V 0.99 HN Overlap>> 1.N2 1.N2 C Shift Assignments>> CA :: 67.204 CB :: 31.272 CG1 :: 22.939 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 :: 8.132 HA :: 4.765 HB :: 3.441(A) HG11 :: 0.996 HG12 :: 0.996 HG13 :: 0.996 HG21 :: 0.853 HG22 :: 0.853 HG23 :: 0.853 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 :: 118.204 Ave N Shift Values>> N :: 121.14(4.54) 1.K13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.5 R 0.48 G 0.01 C Shift Assignments>> C :: 174.401 CA :: 60.190 CB :: 32.613 CG :: 27.182 CD :: 29.526 CE :: 41.666 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 :: 8.542 HB2 :: 1.813 HB3 :: 1.714 HG2 :: 1.315 HG3 :: 1.172 HD2 :: 1.542 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 :: 115.041 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.N14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.53 D 0.21 F 0.08 Y 0.08 L 0.06 C Shift Assignments>> C :: 172.045 CA :: 53.210 CB :: 39.011 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 :: 7.380 HA :: 4.561 HB2 :: 2.825 HB3 :: 2.743 HD21 :: 7.684 HD22 :: 6.859 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 :: 113.638 ND2 :: 113.834 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.F15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.99 C Shift Assignments>> C :: 175.315 CA :: 58.685 CB :: 38.748 CD1 :: 131.432 CD2 :: 131.534 CE1 :: 131.191 CZ :: 129.839 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 :: 7.637 HA :: 4.419 HB2 :: 3.076 HB3 :: 3.051 HD1 :: 7.187 HZ :: 7.133 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 124.110 Ave N Shift Values>> N :: 120.45(4.18) 1.E16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.46 I 0.21 K 0.17 Q 0.11 M 0.01 C Shift Assignments>> C :: 173.999 CA :: 59.446 CB :: 29.169 CG :: 35.706 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 :: 8.532 HA :: 3.862 HB2 :: 1.820 HB3 :: 1.689 HG2 :: 2.049 HG3 :: 2.039 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 :: 127.935 Ave N Shift Values>> N :: 120.67(3.48) 1.K17 Overall: Mistyped Typing: Mistyped SRO: Suspicious C Shifts: Suspicious H Shifts: Suspicious N Shifts: Consistent PRTL>> A 0.98 M 0.01 C Shift Assignments>> C :: 173.347 CA :: 56.410 CB :: 32.991 CG :: 25.443 CD :: 28.915 CE :: 32.890(S) 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 :: 6.212(S) HA :: 4.071 HB2 :: 1.899 HB3 :: 1.337 HG3 :: 1.284 HD2 :: 1.622 HD3 :: 1.541 HE2 :: 2.931 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 112.927 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) SRO Rule Breaks>> (CE > CB : 0.9990) 1.V18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 171.948 CA :: 61.580 CB :: 33.300 CG1 :: 23.870 CG2 :: 22.227 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 :: 7.669 HA :: 3.899 HB :: 2.366 HG11 :: 1.005 HG12 :: 1.005 HG13 :: 1.005 HG21 :: 0.706 HG22 :: 0.706 HG23 :: 0.706 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 :: 119.111 Ave N Shift Values>> N :: 121.14(4.54) 1.D19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.55 D 0.27 L 0.07 F 0.05 Y 0.04 C Shift Assignments>> C :: 173.569 CA :: 51.852 CB :: 39.651 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 :: 4.620 HB2 :: 2.772 HB3 :: 2.526 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 125.544 Ave N Shift Values>> N :: 120.65(3.86) 1.A20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.5 M 0.43 I 0.03 V 0.01 C Shift Assignments>> C :: 176.632 CA :: 55.293 CB :: 18.925 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.892 HA :: 3.826 HB1 :: 1.482 HB2 :: 1.482 HB3 :: 1.482 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 128.890 Ave N Shift Values>> N :: 123.23(3.54) 1.S21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 172.751 CA :: 60.624 CB :: 63.008 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.234 HA :: 4.165 HB2 :: 3.911 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 :: 111.527 Ave N Shift Values>> N :: 116.28(3.52) 1.K22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.8 R 0.18 G 0.01 C Shift Assignments>> C :: 173.389 CA :: 55.339 CB :: 33.855 CG :: 25.225 CD :: 28.767 CE :: 42.067 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 :: 7.897 HA :: 4.255 HB2 :: 1.712 HG2 :: 1.378 HG3 :: 1.260 HD2 :: 1.792 HE2 :: 2.962 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 :: 120.075 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 172.571 CA :: 63.541 CB :: 31.451 CG1 :: 24.470 CG2 :: 22.749 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 :: 6.946 HA :: 3.746 HB :: 1.914 HG11 :: 0.906 HG12 :: 0.906 HG13 :: 0.906 HG21 :: 0.793 HG22 :: 0.793 HG23 :: 0.793 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 :: 118.566 Ave N Shift Values>> N :: 121.14(4.54) 1.T24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> CA :: 58.905 CB :: 69.654 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 :: 9.130 HA :: 4.878 HB :: 4.563 HG21 :: 1.075 HG22 :: 1.075 HG23 :: 1.075 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 :: 121.786 Ave N Shift Values>> N :: 115.42(4.75) 1.P25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 172.142 CA :: 64.435 CB :: 32.210 CG :: 28.270 CD :: 50.876 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 :: 4.148 HB2 :: 2.377 HB3 :: 1.887 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.E26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.61 M 0.22 Q 0.07 K 0.06 I 0.01 C Shift Assignments>> C :: 174.803 CA :: 54.887 CB :: 30.459 CG :: 36.361 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 :: 7.464 HA :: 4.262 HB2 :: 1.613 HB3 :: 1.658 HG2 :: 2.129 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 :: 110.708 Ave N Shift Values>> N :: 120.67(3.48) 1.S27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.96 T 0.03 C Shift Assignments>> C :: 169.370 CA :: 62.187 CB :: 64.581 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.699 HA :: 4.134 HB2 :: 3.731 HB3 :: 3.695 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 116.105 Ave N Shift Values>> N :: 116.28(3.52) 1.H28 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> H 0.97 Y 0.01 F 0.01 C Shift Assignments>> C :: 175.842 CA :: 56.743 CB :: 32.991 CE1 :: 137.606 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 :: 10.723(S) HA :: 3.975 HB2 :: 3.133 HB3 :: 3.011 HD1 :: 7.118 HE1 :: 8.219 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 :: 127.329 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.F29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.67 F 0.32 C Shift Assignments>> C :: 172.502 CA :: 59.004 CB :: 37.546 CD1 :: 129.522 CE1 :: 128.020 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 :: 8.343 HA :: 4.147 HB2 :: 3.024 HB3 :: 2.898 HD1 :: 6.789 HE1 :: 6.370 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 126.911 Ave N Shift Values>> N :: 120.45(4.18) 1.V30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 HN Overlap>> 1.L9 1.L9 C Shift Assignments>> C :: 177.090 CA :: 64.450 CB :: 33.884 CG1 :: 22.183 CG2 :: 20.405 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 :: 8.794 HA :: 4.244 HB :: 2.172 HG11 :: 0.991 HG12 :: 0.991 HG13 :: 0.991 HG21 :: 0.952 HG22 :: 0.952 HG23 :: 0.952 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 :: 118.081 Ave N Shift Values>> N :: 121.14(4.54) 1.K31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.92 R 0.06 C Shift Assignments>> C :: 174.886 CA :: 59.803 CB :: 32.518 CG :: 25.239 CD :: 28.569 CE :: 41.139 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 :: 9.730 HA :: 3.880 HB2 :: 1.611 HB3 :: 1.569 HG2 :: 1.182 HG3 :: 1.021 HD2 :: 1.418 HD3 :: 1.304 HE2 :: 2.576 HE3 :: 2.469 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 :: 120.007 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.27 K 0.21 D 0.17 R 0.13 F 0.1 Y 0.07 N 0.01 C Shift Assignments>> C :: 174.830 CA :: 55.729 CB :: 42.192 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 :: 7.730 HA :: 5.046 HB2 :: 3.154 HB3 :: 2.964 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 :: 111.326 Ave N Shift Values>> N :: 120.65(3.86) 1.L33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.94 K 0.04 HN Overlap>> 1.S65 1.S65 C Shift Assignments>> C :: 174.761 CA :: 53.969 CB :: 40.881 CG :: 26.154 CD1 :: 26.284 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 :: 7.103 HA :: 4.612 HB2 :: 2.497 HB3 :: 1.593 HG :: 1.401 HD11 :: 0.935 HD12 :: 0.935 HD13 :: 0.935 HD21 :: 0.741 HD22 :: 0.741 HD23 :: 0.741 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 112.896 Ave N Shift Values>> N :: 121.86(3.9) 1.G34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.92 L 0.06 C Shift Assignments>> C :: 171.601 CA :: 46.528 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.307 HA2 :: 3.918 HA3 :: 3.918 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.612 Ave N Shift Values>> N :: 109.67(3.87) 1.L35 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.99 C Shift Assignments>> C :: 173.694 CA :: 54.275 CB :: 40.919 CG :: 40.919(A) CD1 :: 21.699 CD2 :: 24.902 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 :: 8.001 HA :: 4.366 HB2 :: 1.634 HB3 :: 1.457 HD11 :: 0.672 HD12 :: 0.672 HD13 :: 0.672 HD21 :: 0.411 HD22 :: 0.411 HD23 :: 0.411 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 :: 118.776 Ave N Shift Values>> N :: 121.86(3.9) 1.N36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.69 D 0.19 L 0.04 F 0.03 Y 0.02 C Shift Assignments>> C :: 173.680 CA :: 50.766 CB :: 39.206 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 :: 9.113 HA :: 4.902 HB2 :: 3.184 HB3 :: 2.817 HD21 :: 7.469 HD22 :: 6.803 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 :: 118.360 ND2 :: 111.951 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.S37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.193 CA :: 57.916 CB :: 65.228 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.735 HA :: 4.940 HB2 :: 4.045 HB3 :: 4.045 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 :: 111.905 Ave N Shift Values>> N :: 116.28(3.52) 1.L38 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.8 G 0.19 C Shift Assignments>> C :: 176.729 CA :: 57.551 CB :: 40.893 CG :: 40.881(A) CD1 :: 24.749 CD2 :: 23.581 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 :: 7.777 HA :: 4.101 HB2 :: 1.596 HB3 :: 1.526 HG :: 1.733 HD11 :: 0.839 HD12 :: 0.839 HD13 :: 0.839 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 :: 124.069 Ave N Shift Values>> N :: 121.86(3.9) 1.D39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.23 K 0.23 R 0.17 F 0.12 D 0.11 Y 0.08 C Shift Assignments>> C :: 175.634 CA :: 56.718 CB :: 42.319 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 :: 8.155 HA :: 4.280 HB2 :: 3.031 HB3 :: 2.443 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 :: 120.414 Ave N Shift Values>> N :: 120.65(3.86) 1.V40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 174.151 CA :: 67.122 CB :: 31.105 CG1 :: 24.353 CG2 :: 22.158 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 :: 7.998 HA :: 2.969 HB :: 2.035 HG11 :: 0.873 HG12 :: 0.873 HG13 :: 0.873 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 :: 117.818 Ave N Shift Values>> N :: 121.14(4.54) 1.V41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 175.856 CA :: 66.146 CB :: 31.817 CG1 :: 24.285 CG2 :: 21.726 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 :: 6.961 HA :: 3.436 HB :: 2.135 HG11 :: 0.991 HG12 :: 0.991 HG13 :: 0.991 HG21 :: 0.756 HG22 :: 0.756 HG23 :: 0.756 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 :: 117.681 Ave N Shift Values>> N :: 121.14(4.54) 1.E42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.52 I 0.28 K 0.11 Q 0.05 M 0.01 C Shift Assignments>> C :: 177.048 CA :: 59.255 CB :: 29.184 CG :: 36.314 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 :: 7.228 HA :: 4.088 HB2 :: 2.291 HB3 :: 2.238 HG2 :: 2.552 HG3 :: 2.373 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 :: 117.678 Ave N Shift Values>> N :: 120.67(3.48) 1.V43 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 174.512 CA :: 65.670 CB :: 30.236 CG1 :: 20.777 CG2 :: 22.058 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 :: 8.091 HA :: 3.105 HB :: 1.173 HG11 :: -0.042(S) HG12 :: -0.042(S) HG13 :: -0.042(S) HG21 :: -0.245(S) HG22 :: -0.245(S) HG23 :: -0.245(S) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 123.425 Ave N Shift Values>> N :: 121.14(4.54) 1.V44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 175.246 CA :: 67.832 CB :: 30.385 CG1 :: 24.079 CG2 :: 21.814 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 :: 8.280 HA :: 3.279 HB :: 2.043 HG11 :: 0.924 HG12 :: 0.924 HG13 :: 0.924 HG21 :: 0.867 HG22 :: 0.867 HG23 :: 0.867 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 121.439 Ave N Shift Values>> N :: 121.14(4.54) 1.F45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.52 F 0.47 C Shift Assignments>> C :: 175.149 CA :: 60.223 CB :: 38.170 CD1 :: 131.552 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 :: 8.186 HA :: 4.513 HB2 :: 3.193 HD1 :: 7.240 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 :: 120.618 Ave N Shift Values>> N :: 120.45(4.18) 1.A46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.63 A 0.33 I 0.03 HN Overlap>> 1.A69 1.A69 C Shift Assignments>> C :: 178.864 CA :: 55.013 CB :: 17.481 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.960 HA :: 4.055 HB1 :: 1.517 HB2 :: 1.517 HB3 :: 1.517 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.067 Ave N Shift Values>> N :: 123.23(3.54) 1.I47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 174.636 CA :: 66.374 CB :: 37.555 CG1 :: 30.035 CG2 :: 17.615 CD1 :: 13.436 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 :: 8.436 HA :: 3.604 HB :: 2.237 HG12 :: 1.008 HG13 :: 0.887 HG21 :: 0.776 HG22 :: 0.776 HG23 :: 0.776 HD11 :: 0.667 HD12 :: 0.667 HD13 :: 0.667 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 :: 121.987 Ave N Shift Values>> N :: 121.46(4.28) 1.E48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.4 E 0.35 K 0.13 Q 0.08 R 0.01 C Shift Assignments>> C :: 176.410 CA :: 60.171 CB :: 28.385 CG :: 35.735 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 :: 8.858 HA :: 3.817 HB2 :: 2.260 HB3 :: 2.260 HG2 :: 2.576 HG3 :: 2.417 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 :: 120.293 Ave N Shift Values>> N :: 120.67(3.48) 1.Q49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.38 K 0.34 E 0.14 R 0.07 I 0.03 M 0.01 C Shift Assignments>> C :: 175.925 CA :: 57.920 CB :: 28.394 CG :: 34.221 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 :: 8.030 HA :: 3.890 HB2 :: 2.048 HB3 :: 1.940 HE21 :: 6.750 HE22 :: 6.805 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 :: 115.768 NE2 :: 114.390 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.E50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.34 K 0.3 E 0.23 R 0.05 I 0.05 M 0.01 C Shift Assignments>> C :: 173.583 CA :: 57.664 CB :: 28.338 CG :: 34.717 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 :: 7.627 HA :: 3.977 HB2 :: 1.894 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 :: 120.281 Ave N Shift Values>> N :: 120.67(3.48) 1.F51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.56 F 0.43 C Shift Assignments>> C :: 170.645 CA :: 57.464 CB :: 39.557 CD1 :: 132.988 CE1 :: 130.106 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 :: 7.406 HA :: 4.609 HB2 :: 3.246 HB3 :: 2.454 HD1 :: 7.495 HE1 :: 6.995 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 :: 112.795 Ave N Shift Values>> N :: 120.45(4.18) 1.I52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.98 M 0.01 C Shift Assignments>> C :: 171.740 CA :: 61.567 CB :: 33.984 CG1 :: 27.343 CG2 :: 19.274 CD1 :: 12.362 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 :: 7.590 HA :: 3.459 HB :: 2.315 HG12 :: 1.282 HG13 :: 0.949 HG21 :: 0.860 HG22 :: 0.860 HG23 :: 0.860 HD11 :: 0.743 HD12 :: 0.743 HD13 :: 0.743 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 :: 118.869 Ave N Shift Values>> N :: 121.46(4.28) 1.L53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.84 L 0.15 C Shift Assignments>> C :: 172.308 CA :: 53.057 CB :: 46.354 CD1 :: 25.970 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 :: 7.982 HA :: 4.564 HB2 :: 1.498 HB3 :: 1.397 HD11 :: 0.755 HD12 :: 0.755 HD13 :: 0.755 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 :: 119.116 Ave N Shift Values>> N :: 121.86(3.9) 1.D54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.39 L 0.21 N 0.19 K 0.07 F 0.06 Y 0.04 R 0.01 C Shift Assignments>> C :: 172.641 CA :: 52.773 CB :: 41.189 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 :: 8.139 HA :: 4.655 HB2 :: 2.552 HB3 :: 2.390 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 :: 120.893 Ave N Shift Values>> N :: 120.65(3.86) 1.I55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.34 I 0.29 F 0.28 E 0.03 L 0.01 D 0.01 C Shift Assignments>> CA :: 59.309 CB :: 38.446 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 :: 8.260 HA :: 4.288 HB :: 1.571 HG12 :: 0.871 HG13 :: 0.834 HG21 :: 0.511 HG22 :: 0.511 HG23 :: 0.511 HD11 :: 0.446 HD12 :: 0.446 HD13 :: 0.446 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 125.000 Ave N Shift Values>> N :: 121.46(4.28) 1.P56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 174.775 CA :: 62.644 CB :: 32.360 CG :: 27.942 CD :: 51.211 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 :: 4.358 HB2 :: 2.310 HB3 :: 1.624 HG2 :: 1.941 HD2 :: 3.998 HD3 :: 3.726 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.D57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.34 Y 0.33 I 0.1 D 0.09 L 0.08 N 0.02 K 0.01 C Shift Assignments>> C :: 175.108 CA :: 57.679 CB :: 39.738 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 :: 8.768 HA :: 4.187 HB2 :: 2.638 HB3 :: 2.519 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 :: 123.738 Ave N Shift Values>> N :: 120.65(3.86) 1.H58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.99 C Shift Assignments>> C :: 173.528 CA :: 57.679 CB :: 28.385 CE1 :: 139.649 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 :: 8.517 HA :: 4.324 HB2 :: 3.188 HB3 :: 3.063 HD2 :: 6.780 HE1 :: 7.880 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 :: 114.331 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.D59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.27 L 0.21 F 0.17 Y 0.14 K 0.09 N 0.07 I 0.01 C Shift Assignments>> C :: 175.218 CA :: 55.611 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 :: 7.087 HA :: 4.448 HB2 :: 2.409 HB3 :: 2.237 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 118.160 Ave N Shift Values>> N :: 120.65(3.86) 1.A60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.58 A 0.38 I 0.03 C Shift Assignments>> C :: 177.242 CA :: 55.023 CB :: 17.837 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.282 HA :: 3.494 HB1 :: 1.233 HB2 :: 1.233 HB3 :: 1.233 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.765 Ave N Shift Values>> N :: 123.23(3.54) 1.E61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.47 K 0.21 Q 0.18 I 0.08 M 0.04 C Shift Assignments>> C :: 174.165 CA :: 57.807 CB :: 29.328 CG :: 35.628 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 :: 7.699 HA :: 3.889 HB2 :: 1.911 HB3 :: 1.911 HG2 :: 2.221 HG3 :: 2.221 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 :: 114.605 Ave N Shift Values>> N :: 120.67(3.48) 1.K62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.75 R 0.23 G 0.01 C Shift Assignments>> C :: 173.832 CA :: 55.946 CB :: 32.323 CG :: 25.091 CD :: 29.170 CE :: 42.175 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 :: 6.993 HA :: 4.171 HB2 :: 1.943 HG2 :: 1.335 HG3 :: 1.335 HD2 :: 1.733 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 :: 115.222 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.I63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 171.185 CA :: 61.579 CB :: 35.763 CG1 :: 26.889 CG2 :: 17.344 CD1 :: 12.404 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 :: 7.343 HA :: 3.776 HB :: 1.969 HG12 :: 1.457 HG13 :: 0.709 HG21 :: 0.537 HG22 :: 0.537 HG23 :: 0.537 HD11 :: 0.277 HD12 :: 0.277 HD13 :: 0.277 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 :: 119.977 Ave N Shift Values>> N :: 121.46(4.28) 1.Q64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.4 K 0.27 M 0.27 E 0.02 R 0.01 C Shift Assignments>> C :: 170.783 CA :: 54.290 CB :: 30.196 CG :: 33.128 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 :: 8.375 HA :: 4.256 HB2 :: 2.156 HB3 :: 1.497 HG2 :: 1.920 HG3 :: 1.920 HE21 :: 6.600 HE22 :: 7.136 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 :: 123.288 NE2 :: 112.287 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.S65 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Anomalous N Shifts: Consistent PRTL>> S 0.88 T 0.11 HN Overlap>> 1.L33 1.L33 C Shift Assignments>> C :: 169.702 CA :: 55.344 CB :: 66.676 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.109 HA :: 3.492 HB2 :: 5.933(A) HB3 :: 5.933(A) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 112.891 Ave N Shift Values>> N :: 116.28(3.52) 1.I66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.89 I 0.09 P 0.01 C Shift Assignments>> CA :: 67.367 CB :: 34.640 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 :: 8.407 HA :: 3.656 HB :: 2.454 HG12 :: 2.006 HG13 :: 0.978 HG21 :: 0.774 HG22 :: 0.774 HG23 :: 0.774 HD11 :: 0.745 HD12 :: 0.745 HD13 :: 0.745 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 :: 118.837 Ave N Shift Values>> N :: 121.46(4.28) 1.P67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.72 G 0.27 C Shift Assignments>> C :: 176.272 CA :: 66.315 CB :: 30.922 CG :: 28.412 CD :: 48.451 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 :: 4.102 HB2 :: 2.287 HB3 :: 2.287 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.D68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.26 L 0.21 F 0.15 R 0.12 Y 0.11 D 0.1 I 0.01 C Shift Assignments>> C :: 176.216 CA :: 57.089 CB :: 42.085 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 :: 7.372 HA :: 4.211 HB2 :: 2.779 HB3 :: 2.613 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 114.795 Ave N Shift Values>> N :: 120.65(3.86) 1.A69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.61 A 0.33 I 0.04 HN Overlap>> 1.A46 1.A46 C Shift Assignments>> C :: 175.108 CA :: 55.245 CB :: 17.777 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.904 HA :: 3.824 HB1 :: 1.392 HB2 :: 1.392 HB3 :: 1.392 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.060 Ave N Shift Values>> N :: 123.23(3.54) 1.V70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 174.456 CA :: 66.280 CB :: 31.452 CG1 :: 23.536 CG2 :: 20.975 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 :: 8.421 HA :: 3.178 HB :: 2.008 HG11 :: 0.955 HG12 :: 0.955 HG13 :: 0.955 HG21 :: 0.799 HG22 :: 0.799 HG23 :: 0.799 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 :: 116.690 Ave N Shift Values>> N :: 121.14(4.54) 1.E71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.51 I 0.21 K 0.15 Q 0.09 M 0.01 C Shift Assignments>> C :: 175.482 CA :: 58.963 CB :: 29.109 CG :: 36.001 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 :: 8.017 HA :: 3.813 HB2 :: 1.943 HB3 :: 1.943 HG2 :: 2.174 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 :: 117.342 Ave N Shift Values>> N :: 120.67(3.48) 1.Y72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.99 C Shift Assignments>> C :: 175.537 CA :: 61.792 CB :: 38.260 CD1 :: 133.053 CE1 :: 117.947 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 :: 7.591 HA :: 3.864 HB2 :: 3.019 HB3 :: 2.829 HD1 :: 6.793 HE1 :: 6.557 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 :: 117.209 Ave N Shift Values>> N :: 120.52(4.2) 1.I73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 175.953 CA :: 63.706 CB :: 36.898 CG1 :: 28.814 CG2 :: 17.450 CD1 :: 12.423 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 :: 8.171 HA :: 3.116 HB :: 1.341 HG12 :: 0.776 HG21 :: 0.034 HG22 :: 0.034 HG23 :: 0.034 HD11 :: -0.117 HD12 :: -0.117 HD13 :: -0.117 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 :: 118.569 Ave N Shift Values>> N :: 121.46(4.28) 1.A74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.55 M 0.42 I 0.01 C Shift Assignments>> C :: 175.717 CA :: 54.458 CB :: 18.263 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.598 HA :: 3.852 HB1 :: 1.316 HB2 :: 1.316 HB3 :: 1.316 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.539 Ave N Shift Values>> N :: 123.23(3.54) 1.Q75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.43 K 0.36 R 0.08 E 0.05 M 0.05 C Shift Assignments>> C :: 172.058 CA :: 54.787 CB :: 28.695 CG :: 33.761 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 :: 7.025 HA :: 4.268 HB2 :: 1.952 HG2 :: 2.365 HE21 :: 7.348 HE22 :: 6.692 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 :: 111.625 NE2 :: 112.021 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.N76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.66 D 0.21 L 0.04 F 0.03 Y 0.03 C Shift Assignments>> CA :: 50.863 CB :: 39.363 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 :: 7.401 HA :: 4.848 HB2 :: 2.746 HB3 :: 2.235 HD21 :: 6.553 HD22 :: 7.065 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 :: 120.549 ND2 :: 113.474 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.P77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 174.498 CA :: 63.712 CB :: 32.128 CG :: 27.188 CD :: 51.134 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 :: 4.369 HB2 :: 2.226 HB3 :: 1.895 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.M78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.27 K 0.2 R 0.17 H 0.16 Q 0.09 E 0.07 C Shift Assignments>> C :: 173.472 CA :: 54.901 CB :: 32.218 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 :: 8.232 HA :: 4.415 HG2 :: 2.116 HG3 :: 1.964 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 :: 116.658 Ave N Shift Values>> N :: 120.09(3.57) 1.A79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.9 M 0.08 L 0.01 C Shift Assignments>> C :: 173.763 CA :: 52.714 CB :: 19.656 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.558 HA :: 4.192 HB1 :: 1.394 HB2 :: 1.394 HB3 :: 1.394 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.016 Ave N Shift Values>> N :: 123.23(3.54) 1.K80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.27 K 0.24 M 0.24 R 0.06 H 0.06 E 0.04 V 0.04 Y 0.01 C Shift Assignments>> CA :: 57.151 CB :: 33.841 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 :: 8.407 HA :: 4.218 HB2 :: 1.575 HG2 :: 1.390 HD2 :: 1.729 HE2 :: 2.921 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 :: 127.937 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.PNS1 Overall Status: Residue type PNS not supported. ########################################################################### Overall Results: #Consistent: 73 #Clerical: 0 #Suspicious: 2 #Anomalous: 2 #Mistyped: 3 #Indeterminable: 0 Typing Results: #Consistent: 77 #Suspicious: 0 #Mistyped: 3 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 79 #Suspicious: 1 C Shift Results: #Consistent: 330 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 2 H Shift Results: #Consistent: 508 #Duplicate: 0 #Unknown: 0 #Suspicious: 8 #Anomalous: 3 N Shift Results: #Consistent: 83 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.V12 HB = 3.441(A), Expected = 1.98, Std = 0.3200, ChiSquare = 4.9801e-06 1.K17 Typing: Mistyped 1.K17 CE = 32.890(S), Expected = 41.89, Std = 0.8200, ChiSquare = 5.0067e-28 1.K17 H = 6.212(S), Expected = 8.19, Std = 0.6000, ChiSquare = 9.7840e-04 1.K17 SRO Rule Break>> CE > CB : 0.998982706002035 1.H28 H = 10.723(S), Expected = 8.24, Std = 0.6800, ChiSquare = 2.6074e-04 1.L35 Typing: Mistyped 1.L35 CG = 40.919(A), Expected = 26.78, Std = 1.1000, ChiSquare = 8.2060e-38 1.L38 Typing: Mistyped 1.L38 CG = 40.881(A), Expected = 26.78, Std = 1.1000, ChiSquare = 1.2819e-37 1.V43 HG11 = -0.042(S), Expected = 0.83, Std = 0.2600, ChiSquare = 7.9697e-04 1.V43 HG12 = -0.042(S), Expected = 0.83, Std = 0.2600, ChiSquare = 7.9697e-04 1.V43 HG13 = -0.042(S), Expected = 0.83, Std = 0.2600, ChiSquare = 7.9697e-04 1.V43 HG21 = -0.245(S), Expected = 0.80, Std = 0.2800, ChiSquare = 1.8986e-04 1.V43 HG22 = -0.245(S), Expected = 0.80, Std = 0.2800, ChiSquare = 1.8986e-04 1.V43 HG23 = -0.245(S), Expected = 0.80, Std = 0.2800, ChiSquare = 1.8986e-04 1.S65 HB2 = 5.933(A), Expected = 3.88, Std = 0.2500, ChiSquare = 2.1753e-16 1.S65 HB3 = 5.933(A), Expected = 3.85, Std = 0.2700, ChiSquare = 1.2116e-14