Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.PCA1 Overall Status: Residue type PCA not supported. 1.D2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.34 L 0.26 N 0.09 K 0.08 R 0.06 C 0.05 F 0.04 Y 0.02 G 0.01 C Shift Assignments>> C :: 174.728 CA :: 52.070 CB :: 42.126 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 :: 7.959 HA :: 4.746 HB2 :: 3.154 HB3 :: 3.154 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 :: 114.136 Ave N Shift Values>> N :: 120.65(3.86) 1.W3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.6 W 0.39 C Shift Assignments>> C :: 178.494 CA :: 58.251 CB :: 32.468 CD1 :: 128.925 CE3 :: 124.926 CZ2 :: 114.589 CZ3 :: 120.036 CH2 :: 123.330 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 9.602 HA :: 5.635 HB2 :: 3.526 HB3 :: 3.317 HD1 :: 7.384 HE1 :: 10.193 HE3 :: 8.290 HZ2 :: 7.308 HZ3 :: 6.811 HH2 :: 7.286 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 124.678 NE1 :: 129.962 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.E4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 Q 0.16 K 0.12 I 0.11 E 0.09 R 0.04 C Shift Assignments>> C :: 178.990 CA :: 59.771 CB :: 27.665 CG :: 34.591 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 :: 8.707 HA :: 3.782 HB2 :: 2.021 HB3 :: 2.021 HG2 :: 2.422 HG3 :: 2.200 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 :: 120.757 Ave N Shift Values>> N :: 120.67(3.48) 1.T5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.87 C 0.12 C Shift Assignments>> C :: 175.760 CA :: 65.742 CB :: 67.089 CG2 :: 22.548 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 :: 8.910 HA :: 3.942 HB :: 3.739 HG21 :: 1.248 HG22 :: 1.248 HG23 :: 1.248 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 118.196 Ave N Shift Values>> N :: 115.42(4.75) 1.F6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.6 C 0.39 HN Overlap>> 1.D69 1.D69 C Shift Assignments>> C :: 177.890 CA :: 61.930 CB :: 39.135 CD1 :: 132.878 CD2 :: 132.878 CE1 :: 129.972 CE2 :: 129.972 CZ :: 128.127 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 :: 8.796 HA :: 4.228 HB2 :: 3.615 HB3 :: 3.171 HD1 :: 7.165 HD2 :: 7.165 HE1 :: 7.024 HE2 :: 7.024 HZ :: 6.834 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 122.999 Ave N Shift Values>> N :: 120.45(4.18) 1.Q7 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.38 Q 0.19 E 0.17 K 0.13 M 0.07 I 0.03 C Shift Assignments>> C :: 178.649 CA :: 59.520 CB :: 30.229 CG :: 34.492 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 :: 8.118 HA :: 3.647 HB2 :: 1.193(S) HB3 :: 1.193 HG2 :: 1.851 HG3 :: 1.851 HE21 :: 6.195 HE22 :: 4.472(S) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 117.315 NE2 :: 107.564 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.K8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 K 0.44 R 0.08 C Shift Assignments>> C :: 178.680 CA :: 58.946 CB :: 32.895 CG :: 25.188 CD :: 29.128 CE :: 42.023 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 :: 7.449 HA :: 4.036 HB2 :: 1.807 HB3 :: 1.770 HG2 :: 1.487 HG3 :: 1.487 HD2 :: 1.710 HD3 :: 1.710 HE2 :: 2.944 HE3 :: 2.944 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 :: 118.131 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 K 0.3 R 0.23 C Shift Assignments>> C :: 176.634 CA :: 57.489 CB :: 34.724 CG :: 26.475 CD :: 29.549 CE :: 41.720 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 :: 8.261 HA :: 4.167 HB2 :: 1.626 HB3 :: 1.626 HG2 :: 1.090 HG3 :: 1.090 HD2 :: 1.398 HD3 :: 1.398 HE2 :: 2.882 HE3 :: 2.882 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 :: 115.307 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.H10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.38 W 0.35 C 0.25 C Shift Assignments>> C :: 173.998 CA :: 55.370 CB :: 30.286 CD2 :: 122.074 CE1 :: 137.835 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 7.803 HA :: 4.846 HB2 :: 2.767 HB3 :: 2.000 HD2 :: 6.786 HE1 :: 8.755 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 :: 106.834 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.L11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.71 C 0.27 C Shift Assignments>> C :: 176.088 CA :: 55.178 CB :: 41.738 CG :: 26.267 CD1 :: 24.285 CD2 :: 24.285 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 :: 8.311 HA :: 5.406 HB2 :: 2.156 HB3 :: 2.156 HG :: 1.788 HD11 :: 1.103 HD12 :: 1.103 HD13 :: 1.103 HD21 :: 1.103 HD22 :: 1.103 HD23 :: 1.103 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 120.994 Ave N Shift Values>> N :: 121.86(3.9) 1.T12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.59 C 0.34 A 0.05 C Shift Assignments>> C :: 171.678 CA :: 58.813 CB :: 69.998 CG2 :: 19.537 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 :: 8.237 HA :: 5.003 HB :: 3.775 HG21 :: 1.220 HG22 :: 1.220 HG23 :: 1.220 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 114.206 Ave N Shift Values>> N :: 115.42(4.75) 1.D13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.51 D 0.23 C 0.07 L 0.06 F 0.05 Y 0.05 C Shift Assignments>> C :: 175.311 CA :: 52.472 CB :: 39.360 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 :: 8.271 HA :: 4.874 HB2 :: 3.060 HB3 :: 2.766 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 :: 125.154 Ave N Shift Values>> N :: 120.65(3.86) 1.T14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.53 C 0.39 A 0.06 C Shift Assignments>> C :: 172.387 CA :: 58.915 CB :: 69.593 CG2 :: 19.268 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 :: 8.106 HA :: 4.802 HB :: 4.067 HG21 :: 0.947 HG22 :: 0.947 HG23 :: 0.947 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 114.229 Ave N Shift Values>> N :: 115.42(4.75) 1.K15 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> K 0.46 C 0.46 R 0.07 C Shift Assignments>> C :: 176.948 CA :: 57.949 CB :: 32.306 CG :: 24.692 CD :: 29.281 CE :: 41.742 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 :: 8.239 HA :: 3.623 HB2 :: 1.440 HB3 :: 1.440 HG2 :: 0.736 HG3 :: 0.405(S) HD2 :: 1.423 HD3 :: 1.423 HE2 :: 2.741 HE3 :: 2.741 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 124.290 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.48 C 0.31 R 0.18 A 0.01 C Shift Assignments>> C :: 174.770 CA :: 53.666 CB :: 30.617 CG :: 24.350 CD :: 28.913 CE :: 41.894 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 :: 7.904 HA :: 4.277 HB2 :: 1.680 HB3 :: 1.680 HG2 :: 1.234 HG3 :: 1.234 HD2 :: 1.545 HD3 :: 1.545 HE2 :: 2.953 HE3 :: 2.953 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 :: 120.841 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V17 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> V 0.65 C 0.34 C Shift Assignments>> C :: 175.994 CA :: 62.623 CB :: 32.235 CG1 :: 21.082 CG2 :: 19.392 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 :: 6.052(S) HA :: 3.325 HB :: 1.441 HG11 :: 0.405 HG12 :: 0.405 HG13 :: 0.405 HG21 :: 0.105 HG22 :: 0.105 HG23 :: 0.105 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 :: 121.789 Ave N Shift Values>> N :: 121.14(4.54) 1.K18 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.68 C 0.25 R 0.03 G 0.01 C Shift Assignments>> C :: 176.794 CA :: 53.827 CB :: 29.301 CG :: 19.141(S) CD :: 24.296(S) CE :: 42.046 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 :: 8.665 HA :: 4.488 HB2 :: 1.886 HB3 :: 1.886 HG2 :: 1.548 HG3 :: 1.548 HD2 :: 1.748 HD3 :: 1.748 HE2 :: 3.062 HE3 :: 3.062 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 128.767 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.C19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.3 Y 0.28 I 0.15 C 0.14 L 0.04 D 0.03 K 0.02 C Shift Assignments>> C :: 174.536 CA :: 58.997 CB :: 40.173 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.066 HA :: 3.692 HB2 :: 3.027 HB3 :: 2.339 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 :: 122.110 Ave N Shift Values>> N :: 120.17(4.64) 1.D20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.29 F 0.24 C 0.19 I 0.09 E 0.04 D 0.04 N 0.03 L 0.02 M 0.01 C Shift Assignments>> C :: 177.547 CA :: 57.451 CB :: 38.424 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.880 HA :: 4.453 HB2 :: 3.056 HB3 :: 2.905 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 :: 118.616 Ave N Shift Values>> N :: 120.65(3.86) 1.V21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.83 C 0.16 C Shift Assignments>> C :: 178.081 CA :: 64.426 CB :: 32.359 CG1 :: 21.148 CG2 :: 21.148 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 :: 7.035 HA :: 3.945 HB :: 2.122 HG11 :: 1.018 HG12 :: 1.018 HG13 :: 1.018 HG21 :: 1.018 HG22 :: 1.018 HG23 :: 1.018 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 :: 117.356 Ave N Shift Values>> N :: 121.14(4.54) 1.E22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 K 0.29 Q 0.22 R 0.07 M 0.05 E 0.01 C Shift Assignments>> C :: 178.190 CA :: 58.604 CB :: 28.918 CG :: 32.970 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 :: 8.113 HA :: 4.079 HB2 :: 2.110 HB3 :: 2.110 HG2 :: 2.206 HG3 :: 2.179 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 118.165 Ave N Shift Values>> N :: 120.67(3.48) 1.M23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 M 0.27 K 0.24 R 0.06 Q 0.03 C Shift Assignments>> C :: 175.977 CA :: 54.644 CB :: 30.090 CG :: 30.794 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 :: 8.323 HA :: 4.247 HB2 :: 1.679 HB3 :: 1.739 HG2 :: 2.977 HG3 :: 2.977 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 :: 110.225 Ave N Shift Values>> N :: 120.09(3.57) 1.A24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.9 M 0.07 C 0.01 C Shift Assignments>> C :: 179.472 CA :: 51.998 CB :: 19.254 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 6.621 HA :: 4.796 HB1 :: 1.612 HB2 :: 1.612 HB3 :: 1.612 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 117.038 Ave N Shift Values>> N :: 123.23(3.54) 1.K25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 K 0.35 R 0.25 C Shift Assignments>> C :: 178.214 CA :: 57.193 CB :: 33.178 CG :: 26.053 CD :: 29.365 CE :: 42.309 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 :: 7.632 HA :: 4.369 HB2 :: 2.256 HB3 :: 2.256 HG2 :: 1.630 HG3 :: 1.630 HD2 :: 1.992 HD3 :: 1.992 HE2 :: 3.288 HE3 :: 3.288 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 :: 118.953 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.49 A 0.43 I 0.02 C 0.02 C Shift Assignments>> C :: 177.965 CA :: 54.950 CB :: 18.198 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.711 HA :: 4.187 HB1 :: 1.488 HB2 :: 1.488 HB3 :: 1.488 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.741 Ave N Shift Values>> N :: 123.23(3.54) 1.L27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.64 C 0.32 G 0.01 R 0.01 HN Overlap>> 1.F28 1.F28 C Shift Assignments>> C :: 176.126 CA :: 56.622 CB :: 42.442 CG :: 25.959 CD1 :: 24.602 CD2 :: 24.602 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 :: 7.270 HA :: 3.860 HB2 :: 1.144 HB3 :: 1.144 HG :: 0.886 HD11 :: 0.731 HD12 :: 0.731 HD13 :: 0.731 HD21 :: 0.731 HD22 :: 0.731 HD23 :: 0.731 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 :: 114.137 Ave N Shift Values>> N :: 121.86(3.9) 1.F28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.69 C 0.29 G 0.01 HN Overlap>> 1.L27 1.L27 C Shift Assignments>> C :: 176.871 CA :: 57.959 CB :: 42.049 CD1 :: 131.504 CD2 :: 131.504 CE1 :: 130.718 CE2 :: 130.718 CZ :: 131.711 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 :: 7.335 HA :: 4.675 HB2 :: 3.307 HB3 :: 3.099 HD1 :: 7.236 HD2 :: 7.236 HE1 :: 7.502 HE2 :: 7.502 HZ :: 7.242 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 114.156 Ave N Shift Values>> N :: 120.45(4.18) 1.D29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.43 C 0.16 Y 0.1 F 0.08 E 0.07 D 0.06 M 0.04 L 0.01 C Shift Assignments>> C :: 174.428 CA :: 53.993 CB :: 37.594 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 :: 9.052 HA :: 4.411 HB2 :: 3.192 HB3 :: 2.567 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 117.248 Ave N Shift Values>> N :: 120.65(3.86) 1.C30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.25 Y 0.21 L 0.14 D 0.11 C 0.1 K 0.1 I 0.04 N 0.01 C Shift Assignments>> C :: 175.618 CA :: 57.361 CB :: 40.749 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.239 HA :: 4.651 HB2 :: 3.821 HB3 :: 3.339 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 :: 109.836 Ave N Shift Values>> N :: 120.17(4.64) 1.K31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.47 C 0.46 R 0.04 A 0.01 C Shift Assignments>> C :: 177.188 CA :: 55.794 CB :: 31.888 CG :: 23.558 CD :: 29.645 CE :: 41.462 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 :: 6.889 HA :: 4.432 HB2 :: 2.315 HB3 :: 2.315 HG2 :: 1.524 HG3 :: 1.524 HD2 :: 2.116 HD3 :: 2.116 HE2 :: 3.343 HE3 :: 3.343 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 :: 113.838 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 K 0.42 R 0.06 C Shift Assignments>> C :: 175.348 CA :: 60.800 CB :: 32.667 CG :: 25.341 CD :: 29.248 CE :: 42.062 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 :: 8.603 HA :: 3.774 HB2 :: 1.995 HB3 :: 1.925 HG2 :: 1.612 HG3 :: 1.578 HD2 :: 1.812 HD3 :: 1.765 HE2 :: 3.072 HE3 :: 3.072 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 :: 121.477 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.T33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.76 C 0.22 A 0.01 C Shift Assignments>> C :: 173.335 CA :: 59.493 CB :: 70.320 CG2 :: 19.984 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.627 HA :: 5.720 HB :: 4.172 HG21 :: 1.148 HG22 :: 1.148 HG23 :: 1.148 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 :: 108.878 Ave N Shift Values>> N :: 115.42(4.75) 1.N34 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> L 0.34 R 0.25 G 0.18 D 0.07 C 0.05 F 0.04 Y 0.02 K 0.01 C Shift Assignments>> C :: 172.583 CA :: 55.137 CB :: 44.056 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 :: 8.025 HA :: 4.737 HB2 :: 2.187 HB3 :: 1.955 HD21 :: 6.306 HD22 :: 3.678(S) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 119.592 ND2 :: 114.391 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) SRO Rule Breaks>> (HD22 > HA : 0.9966) 1.T35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.73 C 0.26 C Shift Assignments>> C :: 171.576 CA :: 63.421 CB :: 68.791 CG2 :: 23.564 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 :: 8.525 HA :: 4.403 HB :: 3.378 HG21 :: 1.257 HG22 :: 1.257 HG23 :: 1.257 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 :: 124.820 Ave N Shift Values>> N :: 115.42(4.75) 1.F36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 F 0.47 C Shift Assignments>> C :: 172.073 CA :: 55.999 CB :: 41.017 CD1 :: 129.619 CD2 :: 129.619 CE1 :: 131.713 CE2 :: 131.713 CZ :: 128.599 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 9.400 HA :: 4.911 HB2 :: 3.003 HB3 :: 2.773 HD1 :: 6.993 HD2 :: 6.993 HE1 :: 7.086 HE2 :: 7.086 HZ :: 6.482 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 :: 128.173 Ave N Shift Values>> N :: 120.45(4.18) 1.I37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.6 C 0.39 C Shift Assignments>> C :: 176.125 CA :: 60.372 CB :: 40.655 CG1 :: 26.541 CG2 :: 18.207 CD1 :: 14.589 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 :: 8.771 HA :: 4.552 HB :: 1.788 HG12 :: 1.390 HG13 :: 1.390 HG21 :: 0.632 HG22 :: 0.632 HG23 :: 0.632 HD11 :: 0.579 HD12 :: 0.579 HD13 :: 0.579 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 115.442 Ave N Shift Values>> N :: 121.46(4.28) 1.Y38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.53 C 0.45 C Shift Assignments>> C :: 172.784 CA :: 55.570 CB :: 36.909 CD1 :: 133.664 CD2 :: 133.664 CE1 :: 117.883 CE2 :: 117.883 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 :: 8.772 HA :: 5.380 HB2 :: 3.432 HB3 :: 2.483 HD1 :: 7.132 HD2 :: 7.132 HE1 :: 6.711 HE2 :: 6.711 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 :: 128.355 Ave N Shift Values>> N :: 120.52(4.2) 1.A39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.51 L 0.34 C 0.12 K 0.01 C Shift Assignments>> C :: 175.251 CA :: 51.200 CB :: 22.429 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.728 HA :: 4.442 HB1 :: 1.455 HB2 :: 1.455 HB3 :: 1.455 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 128.125 Ave N Shift Values>> N :: 123.23(3.54) 1.L40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.82 C 0.15 A 0.01 C Shift Assignments>> C :: 177.113 CA :: 52.531 CB :: 40.921 CG :: 26.683 CD1 :: 24.543 CD2 :: 24.543 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 :: 8.140 HA :: 4.715 HB2 :: 1.681 HB3 :: 1.786 HG :: 1.843 HD11 :: 1.036 HD12 :: 1.036 HD13 :: 1.036 HD21 :: 1.036 HD22 :: 1.036 HD23 :: 1.036 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 120.145 Ave N Shift Values>> N :: 121.86(3.9) 1.P41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.87 C 0.12 C Shift Assignments>> C :: 179.156 CA :: 65.585 CB :: 31.603 CG :: 27.677 CD :: 50.167 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 :: 4.339 HB2 :: 2.487 HB3 :: 2.341 HG2 :: 2.267 HG3 :: 2.140 HD2 :: 4.097 HD3 :: 3.927 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.G42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.86 C 0.06 L 0.04 C Shift Assignments>> C :: 176.320 CA :: 47.076 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.858 HA2 :: 4.045 HA3 :: 3.837 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 103.295 Ave N Shift Values>> N :: 109.67(3.87) 1.R43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.45 C 0.42 G 0.05 K 0.05 C Shift Assignments>> C :: 177.710 CA :: 57.825 CB :: 30.238 CG :: 27.339 CD :: 43.274 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.404 HA :: 4.320 HB2 :: 2.160 HB3 :: 2.160 HG2 :: 1.904 HG3 :: 1.904 HD2 :: 3.367 HD3 :: 3.367 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 120.365 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.V44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.78 C 0.21 C Shift Assignments>> C :: 177.064 CA :: 64.562 CB :: 31.638 CG1 :: 23.207 CG2 :: 21.775 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 :: 7.163 HA :: 3.873 HB :: 2.242 HG11 :: 0.987 HG12 :: 0.987 HG13 :: 0.987 HG21 :: 0.987 HG22 :: 0.987 HG23 :: 0.987 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 :: 116.786 Ave N Shift Values>> N :: 121.14(4.54) 1.K45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 K 0.45 R 0.04 C Shift Assignments>> C :: 178.675 CA :: 59.278 CB :: 32.150 CG :: 24.311 CD :: 29.211 CE :: 41.565 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 :: 8.582 HA :: 3.079 HB2 :: 1.673 HB3 :: 1.673 HG2 :: 1.104 HG3 :: 1.104 HD2 :: 1.563 HD3 :: 1.563 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 :: 119.463 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.64 M 0.32 C 0.01 C Shift Assignments>> C :: 179.002 CA :: 53.925 CB :: 18.369 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.166 HA :: 4.025 HB1 :: 1.540 HB2 :: 1.540 HB3 :: 1.540 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 117.962 Ave N Shift Values>> N :: 123.23(3.54) 1.L47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.62 C 0.35 C Shift Assignments>> C :: 177.889 CA :: 56.702 CB :: 41.855 CG :: 26.400 CD1 :: 23.386 CD2 :: 23.386 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 :: 7.386 HA :: 4.111 HB2 :: 2.018 HB3 :: 2.018 HG :: 1.352 HD11 :: 1.054 HD12 :: 1.054 HD13 :: 1.054 HD21 :: 1.054 HD22 :: 1.054 HD23 :: 1.054 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 116.764 Ave N Shift Values>> N :: 121.86(3.9) 1.C48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.59 D 0.11 C 0.1 Y 0.06 F 0.05 L 0.02 M 0.01 E 0.01 C Shift Assignments>> C :: 174.529 CA :: 52.809 CB :: 38.237 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 6.990 HA :: 4.781 HB2 :: 2.797 HB3 :: 2.049 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 110.144 Ave N Shift Values>> N :: 120.17(4.64) 1.K49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 K 0.41 R 0.15 C Shift Assignments>> C :: 176.985 CA :: 58.184 CB :: 31.833 CG :: 24.382 CD :: 28.878 CE :: 42.030 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 :: 7.041 HA :: 3.965 HB2 :: 1.814 HB3 :: 1.814 HG2 :: 1.422 HG3 :: 1.422 HE2 :: 3.081 HE3 :: 3.081 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 123.087 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.N50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.25 C 0.21 E 0.16 Y 0.12 F 0.08 M 0.07 D 0.03 I 0.01 K 0.01 L 0.01 C Shift Assignments>> C :: 173.718 CA :: 54.861 CB :: 37.170 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 :: 9.197 HA :: 4.220 HB2 :: 3.116 HB3 :: 2.974 HD21 :: 7.511 HD22 :: 6.866 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 119.510 ND2 :: 112.813 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.I51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.93 A 0.05 C Shift Assignments>> C :: 177.042 CA :: 57.473 CB :: 35.108 CG1 :: 25.802 CG2 :: 17.153 CD1 :: 8.501 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 :: 7.309 HA :: 4.233 HB :: 1.879 HG12 :: 1.505 HG13 :: 1.339 HG21 :: 0.892 HG22 :: 0.892 HG23 :: 0.892 HD11 :: 0.723 HD12 :: 0.723 HD13 :: 0.723 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 :: 120.735 Ave N Shift Values>> N :: 121.46(4.28) 1.R52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.46 C 0.38 K 0.09 G 0.05 C Shift Assignments>> C :: 176.307 CA :: 56.695 CB :: 30.441 CG :: 27.606 CD :: 43.216 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 :: 8.432 HA :: 4.125 HB2 :: 1.801 HB3 :: 1.801 HG2 :: 1.751 HG3 :: 1.751 HD2 :: 3.282 HD3 :: 3.282 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 :: 129.476 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.D53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.23 L 0.19 F 0.17 Y 0.14 K 0.08 C 0.08 N 0.06 I 0.01 C Shift Assignments>> C :: 176.899 CA :: 55.753 CB :: 40.712 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 :: 8.515 HA :: 4.588 HB2 :: 2.779 HB3 :: 2.779 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 122.615 Ave N Shift Values>> N :: 120.65(3.86) 1.N54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.24 C 0.22 E 0.19 M 0.1 Y 0.09 F 0.05 K 0.02 D 0.01 Q 0.01 I 0.01 C Shift Assignments>> C :: 174.092 CA :: 54.489 CB :: 36.693 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 :: 9.277 HA :: 4.086 HB2 :: 3.003 HB3 :: 3.003 HD21 :: 7.467 HD22 :: 6.769 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 :: 114.423 ND2 :: 112.745 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.T55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.89 C 0.1 C Shift Assignments>> C :: 172.159 CA :: 61.451 CB :: 70.494 CG2 :: 20.967 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.657 HA :: 4.521 HB :: 4.082 HG21 :: 1.172 HG22 :: 1.172 HG23 :: 1.172 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 :: 113.306 Ave N Shift Values>> N :: 115.42(4.75) 1.D56 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> N 0.7 C 0.1 D 0.09 F 0.03 Y 0.03 L 0.01 C Shift Assignments>> C :: 174.670 CA :: 51.182 CB :: 38.242 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.338 HA :: 5.811(S) HB2 :: 2.786 HB3 :: 2.786 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 122.086 Ave N Shift Values>> N :: 120.65(3.86) 1.V57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.6 V 0.38 C Shift Assignments>> C :: 171.835 CA :: 59.488 CB :: 35.094 CG1 :: 20.905 CG2 :: 20.905 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 9.229 HA :: 4.440 HB :: 1.898 HG11 :: 0.943 HG12 :: 0.943 HG13 :: 0.943 HG21 :: 0.943 HG22 :: 0.943 HG23 :: 0.943 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 :: 122.667 Ave N Shift Values>> N :: 121.14(4.54) 1.L58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.33 L 0.27 A 0.26 C 0.1 R 0.02 C Shift Assignments>> C :: 177.663 CA :: 51.953 CB :: 43.984 CG :: 26.260 CD1 :: 26.247 CD2 :: 21.872 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 :: 8.134 HA :: 5.203 HB2 :: 1.826 HB3 :: 1.450 HG :: 1.790 HD11 :: 0.908 HD12 :: 0.908 HD13 :: 0.908 HD21 :: 0.609 HD22 :: 0.609 HD23 :: 0.609 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 :: 127.771 Ave N Shift Values>> N :: 121.86(3.9) 1.S59 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 172.424 CA :: 59.318 CB :: 64.517 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.545 HA :: 4.257 HB2 :: 4.770(S) HB3 :: 4.164 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 :: 125.021 Ave N Shift Values>> N :: 116.28(3.52) 1.R60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.45 C 0.38 K 0.11 G 0.03 C Shift Assignments>> C :: 177.433 CA :: 56.890 CB :: 30.268 CG :: 27.674 CD :: 43.021 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 :: 8.302 HA :: 4.371 HB2 :: 1.884 HB3 :: 1.884 HG2 :: 1.735 HG3 :: 1.735 HD2 :: 3.300 HD3 :: 3.300 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 :: 119.314 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.D61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.38 L 0.2 N 0.19 K 0.06 C 0.05 F 0.05 Y 0.03 R 0.01 C Shift Assignments>> C :: 173.871 CA :: 52.220 CB :: 41.315 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 7.951 HA :: 4.645 HB2 :: 2.306 HB3 :: 2.306 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 116.134 Ave N Shift Values>> N :: 120.65(3.86) 1.A62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.95 M 0.01 C 0.01 HN Overlap>> 1.C75 1.C68 1.C75 1.C68 C Shift Assignments>> C :: 176.443 CA :: 50.208 CB :: 19.888 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.290 HA :: 4.316 HB1 :: 1.218 HB2 :: 1.218 HB3 :: 1.218 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.905 Ave N Shift Values>> N :: 123.23(3.54) 1.F63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.63 G 0.19 C 0.16 C Shift Assignments>> C :: 173.887 CA :: 56.602 CB :: 43.601 CD1 :: 132.315 CD2 :: 132.315 CE1 :: 131.242 CE2 :: 131.242 CZ :: 128.585 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 :: 8.825 HA :: 4.758 HB2 :: 3.116 HB3 :: 2.811 HD1 :: 7.309 HD2 :: 7.309 HE1 :: 7.141 HE2 :: 7.141 HZ :: 7.190 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 121.009 Ave N Shift Values>> N :: 120.45(4.18) 1.L64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 C 0.31 R 0.09 A 0.01 G 0.01 C Shift Assignments>> C :: 176.135 CA :: 55.677 CB :: 42.169 CG :: 27.625 CD1 :: 25.407 CD2 :: 23.380 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 :: 9.379 HA :: 4.854 HB2 :: 2.248 HB3 :: 1.816 HG :: 1.599 HD11 :: 0.917 HD12 :: 0.917 HD13 :: 0.917 HD21 :: 0.917 HD22 :: 0.917 HD23 :: 0.917 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 123.076 Ave N Shift Values>> N :: 121.86(3.9) 1.L65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.65 C 0.28 G 0.03 A 0.02 C Shift Assignments>> C :: 175.075 CA :: 51.423 CB :: 41.763 CG :: 24.769 CD1 :: 25.534 CD2 :: 25.534 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 :: 9.082 HA :: 5.738 HB2 :: 2.106 HB3 :: 1.259 HG :: 2.074 HD11 :: 0.969 HD12 :: 0.969 HD13 :: 0.969 HD21 :: 0.969 HD22 :: 0.969 HD23 :: 0.969 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 :: 127.886 Ave N Shift Values>> N :: 121.86(3.9) 1.P66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.62 C 0.37 C Shift Assignments>> C :: 175.062 CA :: 62.186 CB :: 31.916 CG :: 28.117 CD :: 50.066 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 :: 4.962 HB2 :: 2.456 HB3 :: 1.995 HG2 :: 1.807 HG3 :: 1.807 HD2 :: 3.931 HD3 :: 3.493 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.Q67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.32 C 0.22 K 0.2 H 0.07 R 0.07 W 0.04 E 0.01 Q 0.01 C Shift Assignments>> C :: 174.196 CA :: 54.322 CB :: 33.583 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 9.462 HA :: 5.370 HB2 :: 2.133 HB3 :: 2.133 HE21 :: 7.431 HE22 :: 6.696 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 :: 125.388 NE2 :: 115.663 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.C68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.35 N 0.28 L 0.14 F 0.06 C 0.05 Y 0.05 K 0.02 HN Overlap>> 1.C75 1.C75 1.A62 1.A62 C Shift Assignments>> C :: 173.214 CA :: 52.922 CB :: 40.491 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.330 HA :: 5.519 HB2 :: 2.729 HB3 :: 2.729 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 :: 122.909 Ave N Shift Values>> N :: 120.17(4.64) 1.D69 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> L 0.33 D 0.21 R 0.2 G 0.06 K 0.05 C 0.04 F 0.03 N 0.02 Y 0.02 HN Overlap>> 1.F6 1.F6 C Shift Assignments>> C :: 174.373 CA :: 53.152 CB :: 43.049 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 :: 5.659(S) HB2 :: 2.658 HB3 :: 2.658 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 :: 123.105 Ave N Shift Values>> N :: 120.65(3.86) 1.R70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.43 R 0.4 G 0.08 K 0.07 C Shift Assignments>> C :: 176.441 CA :: 57.551 CB :: 31.216 CG :: 26.216 CD :: 43.567 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 9.548 HA :: 3.097 HB2 :: 1.847 HB3 :: 1.847 HG2 :: 1.576 HG3 :: 1.576 HD2 :: 2.830 HD3 :: 2.830 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 :: 128.389 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.I71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.66 C 0.33 C Shift Assignments>> C :: 175.606 CA :: 60.784 CB :: 40.021 CG1 :: 25.953 CG2 :: 18.335 CD1 :: 13.776 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 :: 8.880 HA :: 4.618 HB :: 1.994 HG12 :: 1.612 HG13 :: 1.612 HG21 :: 0.911 HG22 :: 0.911 HG23 :: 0.911 HD11 :: 0.785 HD12 :: 0.785 HD13 :: 0.785 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 122.512 Ave N Shift Values>> N :: 121.46(4.28) 1.K72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 K 0.37 R 0.1 G 0.01 C Shift Assignments>> C :: 174.004 CA :: 55.765 CB :: 36.430 CG :: 24.664 CD :: 29.006 CE :: 42.038 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 :: 7.629 HA :: 4.530 HB2 :: 1.872 HB3 :: 1.872 HG2 :: 1.697 HG3 :: 1.697 HD2 :: 1.579 HD3 :: 1.579 HE2 :: 3.041 HE3 :: 3.041 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 123.523 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.43 A 0.36 C 0.19 C Shift Assignments>> C :: 176.721 CA :: 53.210 CB :: 40.144 CG :: 26.645 CD1 :: 24.253 CD2 :: 21.589 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 :: 8.482 HA :: 4.086 HB2 :: 1.701 HB3 :: 1.701 HG :: 1.487 HD11 :: 0.974 HD12 :: 0.974 HD13 :: 0.974 HD21 :: 0.872 HD22 :: 0.872 HD23 :: 0.872 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 :: 125.672 Ave N Shift Values>> N :: 121.86(3.9) 1.P74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.81 P 0.16 A 0.01 C Shift Assignments>> C :: 178.142 CA :: 63.599 CB :: 34.132 CG :: 24.651 CD :: 50.669 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 :: 4.427 HB2 :: 2.546 HB3 :: 2.140 HG2 :: 2.016 HG3 :: 1.949 HD2 :: 3.729 HD3 :: 3.567 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.C75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.86 C 0.13 HN Overlap>> 1.C68 1.A62 1.C68 1.A62 C Shift Assignments>> C :: 172.657 CA :: 60.057 CB :: 51.786 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.245 HA :: 4.786 HB2 :: 4.142 HB3 :: 2.522 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 :: 122.909 Ave N Shift Values>> N :: 120.17(4.64) 1.H76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.47 W 0.31 C 0.21 C Shift Assignments>> C :: 174.264 CA :: 53.700 CB :: 30.168 CD2 :: 118.715 CE1 :: 137.164 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 :: 8.057 HA :: 5.647 HB2 :: 3.151 HB3 :: 3.151 HD2 :: 6.885 HE1 :: 8.736 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 116.543 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.Y77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.55 C 0.33 G 0.1 C Shift Assignments>> C :: 175.220 CA :: 58.593 CB :: 42.918 CD1 :: 131.255 CD2 :: 133.781 CE1 :: 117.312 CE2 :: 120.672 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 9.484 HA :: 4.841 HB2 :: 2.842 HB3 :: 2.651 HD1 :: 6.512 HD2 :: 7.261 HE1 :: 6.648 HE2 :: 7.092 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 :: 126.665 Ave N Shift Values>> N :: 120.52(4.2) 1.K78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.45 C 0.45 R 0.05 G 0.01 A 0.01 C Shift Assignments>> C :: 174.289 CA :: 54.466 CB :: 35.907 CG :: 24.263 CD :: 29.230 CE :: 42.048 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 :: 8.927 HA :: 4.682 HB2 :: 1.821 HB3 :: 1.821 HG2 :: 1.468 HG3 :: 1.468 HD2 :: 1.727 HD3 :: 1.727 HE2 :: 3.023 HE3 :: 3.023 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 :: 119.381 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.66 C 0.19 G 0.08 A 0.04 C Shift Assignments>> C :: 176.355 CA :: 53.942 CB :: 43.215 CG :: 26.387 CD1 :: 23.308 CD2 :: 23.308 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 :: 8.501 HA :: 5.458 HB2 :: 1.883 HB3 :: 1.883 HG :: 1.650 HD11 :: 1.146 HD12 :: 1.146 HD13 :: 1.146 HD21 :: 1.146 HD22 :: 1.146 HD23 :: 1.146 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 :: 128.209 Ave N Shift Values>> N :: 121.86(3.9) 1.S80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.98 T 0.01 C Shift Assignments>> C :: 172.491 CA :: 57.292 CB :: 65.552 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.381 HA :: 4.918 HB2 :: 3.942 HB3 :: 3.942 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 :: 124.480 Ave N Shift Values>> N :: 116.28(3.52) 1.S81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 172.547 CA :: 57.952 CB :: 65.173 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.389 HA :: 5.299 HB2 :: 3.864 HB3 :: 3.656 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 :: 113.104 Ave N Shift Values>> N :: 116.28(3.52) 1.S82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.98 T 0.01 C Shift Assignments>> C :: 171.599 CA :: 57.347 CB :: 65.605 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.434 HA :: 4.786 HB2 :: 4.028 HB3 :: 4.028 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 :: 115.981 Ave N Shift Values>> N :: 116.28(3.52) 1.T83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.86 C 0.13 C Shift Assignments>> C :: 174.420 CA :: 60.587 CB :: 70.067 CG2 :: 21.310 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 :: 8.354 HA :: 5.710 HB :: 3.957 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 :: 115.843 Ave N Shift Values>> N :: 115.42(4.75) 1.N84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.3 L 0.26 R 0.1 G 0.08 N 0.07 C 0.05 K 0.05 F 0.03 Y 0.01 C Shift Assignments>> C :: 175.259 CA :: 51.276 CB :: 42.555 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 :: 9.275 HA :: 5.028 HB2 :: 3.063 HB3 :: 2.651 HD21 :: 7.687 HD22 :: 7.124 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 :: 124.361 ND2 :: 110.585 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.T85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.8 C 0.19 C Shift Assignments>> C :: 175.084 CA :: 61.222 CB :: 69.207 CG2 :: 22.630 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 :: 9.126 HA :: 4.402 HB :: 4.491 HG21 :: 1.079 HG22 :: 1.079 HG23 :: 1.079 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 112.892 Ave N Shift Values>> N :: 115.42(4.75) 1.I86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.91 I 0.04 A 0.02 G 0.02 C Shift Assignments>> C :: 172.623 CA :: 59.305 CB :: 41.707 CG1 :: 22.910 CG2 :: 19.830 CD1 :: 13.460 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 :: 8.489 HA :: 5.088 HB :: 1.683 HG12 :: 1.540 HG13 :: 1.240 HG21 :: 1.082 HG22 :: 1.082 HG23 :: 1.082 HD11 :: 0.275 HD12 :: 0.275 HD13 :: 0.275 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 :: 110.149 Ave N Shift Values>> N :: 121.46(4.28) 1.C87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.78 L 0.14 C 0.04 C Shift Assignments>> C :: 174.138 CA :: 54.222 CB :: 45.904 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.493 HA :: 5.872 HB2 :: 3.128 HB3 :: 2.254 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 :: 123.067 Ave N Shift Values>> N :: 120.17(4.64) 1.I88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 I 0.38 A 0.07 C Shift Assignments>> C :: 173.669 CA :: 57.661 CB :: 41.143 CG1 :: 25.624 CG2 :: 18.197 CD1 :: 13.551 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 9.011 HA :: 5.040 HB :: 1.881 HG12 :: 1.234 HG13 :: 1.234 HG21 :: 0.823 HG22 :: 0.823 HG23 :: 0.823 HD11 :: 0.721 HD12 :: 0.721 HD13 :: 0.721 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 :: 126.493 Ave N Shift Values>> N :: 121.46(4.28) 1.T89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.88 C 0.11 C Shift Assignments>> C :: 174.410 CA :: 61.786 CB :: 69.763 CG2 :: 22.104 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 :: 8.190 HA :: 5.083 HB :: 3.853 HG21 :: 1.206 HG22 :: 1.206 HG23 :: 1.206 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 :: 119.068 Ave N Shift Values>> N :: 115.42(4.75) 1.C90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.32 N 0.29 L 0.13 F 0.08 Y 0.07 C 0.06 K 0.01 C Shift Assignments>> C :: 174.699 CA :: 53.547 CB :: 40.094 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.359 HA :: 5.402 HB2 :: 2.652 HB3 :: 2.652 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 :: 126.810 Ave N Shift Values>> N :: 120.17(4.64) 1.V91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 V 0.45 C Shift Assignments>> C :: 176.679 CA :: 63.618 CB :: 35.666 CG1 :: 23.853 CG2 :: 21.664 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 :: 8.905 HA :: 4.038 HB :: 1.844 HG11 :: 0.970 HG12 :: 0.970 HG13 :: 0.970 HG21 :: 0.970 HG22 :: 0.970 HG23 :: 0.970 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 :: 122.034 Ave N Shift Values>> N :: 121.14(4.54) 1.N92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.38 C 0.2 E 0.12 M 0.08 Y 0.07 F 0.05 D 0.03 K 0.01 C Shift Assignments>> C :: 173.942 CA :: 53.760 CB :: 36.908 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 :: 9.792 HA :: 4.517 HB2 :: 3.252 HB3 :: 2.746 HD21 :: 7.473 HD22 :: 6.797 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 :: 129.750 ND2 :: 111.391 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.Q93 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Suspicious PRTL>> C 0.45 E 0.19 Q 0.13 I 0.09 K 0.07 R 0.03 C Shift Assignments>> C :: 173.932 CA :: 57.452 CB :: 27.051 CG :: 35.509 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 9.391 HA :: 3.596 HB2 :: 2.205 HB3 :: 2.205 HG2 :: 2.412 HG3 :: 2.412 HE21 :: 7.650 HE22 :: 6.766 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 :: 107.290(S) NE2 :: 113.043 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 A 0.07 L 0.07 C 0.04 C Shift Assignments>> C :: 173.635 CA :: 50.565 CB :: 44.652 CG :: 24.867 CD1 :: 24.792 CD2 :: 22.654 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 :: 7.371 HA :: 4.586 HB2 :: 1.676 HB3 :: 0.836 HG :: 1.497 HD11 :: 0.902 HD12 :: 0.902 HD13 :: 0.902 HD21 :: 0.213 HD22 :: 0.213 HD23 :: 0.213 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 :: 117.377 Ave N Shift Values>> N :: 121.86(3.9) 1.P95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.75 C 0.24 C Shift Assignments>> C :: 176.790 CA :: 63.527 CB :: 30.766 CG :: 27.679 CD :: 49.803 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 :: 4.326 HB2 :: 2.274 HB3 :: 2.035 HG2 :: 1.964 HG3 :: 1.964 HD2 :: 3.577 HD3 :: 3.577 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.I96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.67 I 0.31 C Shift Assignments>> C :: 176.224 CA :: 60.232 CB :: 41.464 CG1 :: 26.191 CG2 :: 19.197 CD1 :: 15.966 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 :: 8.390 HA :: 4.662 HB :: 1.487 HG12 :: 1.176 HG13 :: 1.176 HG21 :: 0.956 HG22 :: 0.956 HG23 :: 0.956 HD11 :: 0.838 HD12 :: 0.838 HD13 :: 0.838 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 :: 109.865 Ave N Shift Values>> N :: 121.46(4.28) 1.H97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.39 C 0.31 W 0.28 C Shift Assignments>> C :: 173.238 CA :: 54.836 CB :: 32.599 CD2 :: 119.416 CE1 :: 138.231 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 7.307 HA :: 5.703 HB2 :: 3.179 HB3 :: 3.179 HD2 :: 7.120 HE1 :: 8.743 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 116.532 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.F98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.68 F 0.31 C Shift Assignments>> C :: 173.384 CA :: 56.528 CB :: 37.624 CD1 :: 129.638 CD2 :: 129.638 CE1 :: 130.888 CE2 :: 130.888 CZ :: 129.422 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> HA :: 4.782 HB2 :: 2.965 HB3 :: 2.013 HD1 :: 6.776 HD2 :: 6.776 HE1 :: 7.149 HE2 :: 7.149 HZ :: 7.084 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) 1.A99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.9 M 0.03 C 0.03 L 0.02 C Shift Assignments>> C :: 176.555 CA :: 52.266 CB :: 20.243 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.565 HA :: 4.398 HB1 :: 1.093 HB2 :: 1.093 HB3 :: 1.093 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 130.868 Ave N Shift Values>> N :: 123.23(3.54) 1.G100 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.83 L 0.09 C 0.02 R 0.01 C Shift Assignments>> C :: 170.140 CA :: 45.285 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 6.885 HA2 :: 4.340 HA3 :: 3.923 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 104.353 Ave N Shift Values>> N :: 109.67(3.87) 1.V101 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.55 C 0.44 C Shift Assignments>> C :: 177.556 CA :: 60.830 CB :: 33.713 CG1 :: 22.079 CG2 :: 20.527 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 :: 8.219 HA :: 4.700 HB :: 2.076 HG11 :: 1.074 HG12 :: 1.074 HG13 :: 1.074 HG21 :: 1.074 HG22 :: 1.074 HG23 :: 1.074 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 :: 117.083 Ave N Shift Values>> N :: 121.14(4.54) 1.G102 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 L 0.07 C 0.03 C Shift Assignments>> C :: 173.154 CA :: 45.823 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.413 HA2 :: 4.150 HA3 :: 3.833 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 116.167 Ave N Shift Values>> N :: 109.67(3.87) 1.S103 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 172.930 CA :: 57.650 CB :: 64.174 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.339 HA :: 4.397 HB2 :: 3.961 HB3 :: 3.851 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 :: 111.389 Ave N Shift Values>> N :: 116.28(3.52) 1.C104 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.55 D 0.24 C 0.07 L 0.05 F 0.03 Y 0.02 C Shift Assignments>> C :: 172.716 CA :: 50.601 CB :: 39.770 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.688 HA :: 5.165 HB2 :: 3.128 HB3 :: 2.743 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 :: 117.939 Ave N Shift Values>> N :: 120.17(4.64) 1.P105 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.52 P 0.47 C Shift Assignments>> CA :: 61.992 CB :: 30.545 CG :: 27.429 CD :: 49.083 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 :: 4.320 HB2 :: 1.182 HB3 :: 1.095 HG2 :: 1.454 HG3 :: 1.379 HD2 :: 3.087 HD3 :: 2.577 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 2.PCA1 Overall Status: Residue type PCA not supported. ########################################################################### Overall Results: #Consistent: 95 #Clerical: 0 #Suspicious: 8 #Anomalous: 0 #Mistyped: 1 #Indeterminable: 0 Typing Results: #Consistent: 103 #Suspicious: 0 #Mistyped: 1 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 103 #Suspicious: 1 C Shift Results: #Consistent: 478 #Duplicate: 0 #Unknown: 0 #Suspicious: 2 #Anomalous: 0 H Shift Results: #Consistent: 740 #Duplicate: 0 #Unknown: 0 #Suspicious: 8 #Anomalous: 0 N Shift Results: #Consistent: 106 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 Error Summary: 1.Q7 HB2 = 1.193(S), Expected = 2.05, Std = 0.2500, ChiSquare = 6.0805e-04 1.Q7 HE22 = 4.472(S), Expected = 7.02, Std = 0.4400, ChiSquare = 7.0006e-09 1.K15 HG3 = 0.405(S), Expected = 1.35, Std = 0.2800, ChiSquare = 7.3816e-04 1.V17 H = 6.052(S), Expected = 8.29, Std = 0.6700, ChiSquare = 8.3688e-04 1.K18 Typing: Mistyped 1.K18 CG = 19.141(S), Expected = 24.89, Std = 1.1300, ChiSquare = 3.6260e-07 1.K18 CD = 24.296(S), Expected = 28.96, Std = 1.0800, ChiSquare = 1.5708e-05 1.N34 HD22 = 3.678(S), Expected = 7.14, Std = 0.4900, ChiSquare = 1.6026e-12 1.N34 SRO Rule Break>> HD22 > HA : 0.996558505408063 1.D56 HA = 5.811(S), Expected = 4.59, Std = 0.3200, ChiSquare = 1.3584e-04 1.S59 HB2 = 4.770(S), Expected = 3.88, Std = 0.2500, ChiSquare = 3.7085e-04 1.D69 HA = 5.659(S), Expected = 4.59, Std = 0.3200, ChiSquare = 8.3590e-04 1.Q93 N = 107.290(S), Expected = 119.89, Std = 3.6000, ChiSquare = 4.6526e-04