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: Indeterminable PRTL>> M 0.35 Q 0.29 K 0.25 W 0.05 E 0.02 V 0.01 C Shift Assignments>> C :: 172.398 CA :: 54.861 CB :: 33.420 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>> HA :: 4.255 HB2 :: 2.115 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) 1.G2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.71 L 0.22 F 0.02 D 0.01 Y 0.01 C Shift Assignments>> C :: 171.311 CA :: 44.727 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.534 HA2 :: 3.781 HA3 :: 4.259 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 113.510 Ave N Shift Values>> N :: 109.67(3.87) 1.T3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 1 C Shift Assignments>> C :: 174.009 CA :: 62.800 CB :: 69.547 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 :: 8.098 HB :: 3.824 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 :: 118.293 Ave N Shift Values>> N :: 115.42(4.75) 1.Y4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.9 G 0.09 C Shift Assignments>> C :: 174.252 CA :: 56.876 CB :: 42.789 CD1 :: 133.357 CE1 :: 117.547 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 :: 9.299 HA :: 5.300 HB2 :: 3.394 HD1 :: 7.156 HD2 :: 7.156 HE1 :: 6.934 HE2 :: 6.934 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 :: 128.139 Ave N Shift Values>> N :: 120.52(4.2) 1.K5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.33 M 0.22 N 0.11 K 0.08 Y 0.08 Q 0.06 F 0.04 I 0.01 C Shift Assignments>> C :: 172.729 CA :: 55.027 CB :: 35.941 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 :: 9.127 HA :: 5.240 HB2 :: 1.847 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 :: 124.678 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.9 G 0.06 K 0.01 A 0.01 C Shift Assignments>> C :: 174.509 CA :: 52.520 CB :: 42.670 CD1 :: 25.870 CD2 :: 24.622 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 :: 8.616 HA :: 4.947 HD11 :: 0.567 HD12 :: 0.567 HD13 :: 0.567 HD21 :: 0.505 HD22 :: 0.505 HD23 :: 0.505 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 :: 128.478 Ave N Shift Values>> N :: 121.86(3.9) 1.I7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 174.659 CA :: 60.280 CB :: 38.205 CG2 :: 17.067 CD1 :: 12.722 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 9.084 HA :: 4.288 HB :: 1.949 HG21 :: 0.780 HG22 :: 0.780 HG23 :: 0.780 HD11 :: 0.741 HD12 :: 0.741 HD13 :: 0.741 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 :: 128.239 Ave N Shift Values>> N :: 121.46(4.28) 1.L8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 K 0.41 C Shift Assignments>> C :: 174.730 CA :: 54.559 CB :: 41.987 CD1 :: 25.601 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 :: 8.695 HA :: 4.392 HB2 :: 1.383 HB3 :: 1.297 HD11 :: 0.735 HD12 :: 0.735 HD13 :: 0.735 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 :: 127.720 Ave N Shift Values>> N :: 121.86(3.9) 1.N9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.82 D 0.07 Y 0.03 F 0.02 M 0.01 L 0.01 C Shift Assignments>> C :: 175.750 CA :: 50.888 CB :: 37.888 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 :: 8.886 HA :: 5.257 HB2 :: 3.006 HD21 :: 7.120 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 :: 128.416 ND2 :: 113.085 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.68 L 0.24 F 0.02 D 0.02 Y 0.01 C Shift Assignments>> C :: 173.452 CA :: 44.650 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.894 HA2 :: 4.361 HA3 :: 4.049 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.500 Ave N Shift Values>> N :: 109.67(3.87) 1.K11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.25 V 0.2 M 0.16 W 0.15 Q 0.11 E 0.09 C Shift Assignments>> C :: 178.861 CA :: 59.108 CB :: 32.600 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 :: 9.464 HA :: 4.013 HB2 :: 1.899 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 :: 123.009 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.T12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 1 C Shift Assignments>> C :: 173.689 CA :: 61.628 CB :: 69.800 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 :: 8.791 HA :: 4.380 HB :: 4.212 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 110.328 Ave N Shift Values>> N :: 115.42(4.75) 1.L13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.4 D 0.22 K 0.17 F 0.09 Y 0.05 G 0.02 N 0.01 C Shift Assignments>> C :: 173.264 CA :: 55.033 CB :: 42.707 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 :: 7.339 HA :: 4.362 HB2 :: 1.529 HB3 :: 1.637 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 :: 127.300 Ave N Shift Values>> N :: 121.86(3.9) 1.K14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.35 Q 0.2 K 0.14 E 0.13 N 0.08 Y 0.02 W 0.01 F 0.01 C Shift Assignments>> C :: 176.374 CA :: 53.656 CB :: 34.995 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 :: 8.093 HA :: 5.169 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 125.580 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.82 L 0.13 F 0.01 C Shift Assignments>> C :: 171.257 CA :: 45.077 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.401 HA2 :: 4.224 HA3 :: 4.700 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.046 Ave N Shift Values>> N :: 109.67(3.87) 1.E16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.2 L 0.14 M 0.11 N 0.1 A 0.08 Q 0.08 K 0.06 W 0.05 E 0.04 F 0.04 Y 0.03 C Shift Assignments>> C :: 175.139 CA :: 54.778 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 :: 8.376 HA :: 5.567 HB2 :: 2.067 HB3 :: 1.811 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 :: 120.620 Ave N Shift Values>> N :: 120.67(3.48) 1.T17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 171.919 CA :: 60.574 CB :: 69.539 CG2 :: 19.138 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 :: 8.714 HG21 :: 0.409 HG22 :: 0.409 HG23 :: 0.409 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 :: 117.737 Ave N Shift Values>> N :: 115.42(4.75) 1.T18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 1 C Shift Assignments>> C :: 173.931 CA :: 59.817 CB :: 73.270 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 :: 8.042 HA :: 5.834 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 :: 113.728 Ave N Shift Values>> N :: 115.42(4.75) 1.T19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.52 V 0.37 T 0.08 M 0.01 C Shift Assignments>> C :: 171.132 CA :: 62.066 CG2 :: 19.084 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 :: 9.073 HA :: 4.731 HB :: 3.900 HG21 :: 0.471 HG22 :: 0.471 HG23 :: 0.471 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 :: 116.677 Ave N Shift Values>> N :: 115.42(4.75) 1.E20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.28 W 0.19 K 0.17 Q 0.16 E 0.16 C Shift Assignments>> C :: 176.349 CA :: 54.848 CB :: 31.160 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 :: 8.016 HA :: 5.517 HB2 :: 1.936 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 :: 127.105 Ave N Shift Values>> N :: 120.67(3.48) 1.A21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.72 A 0.15 K 0.11 C Shift Assignments>> C :: 177.448 CA :: 51.138 CB :: 23.698 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.139 HA :: 4.925 HB1 :: 1.236 HB2 :: 1.236 HB3 :: 1.236 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.756 Ave N Shift Values>> N :: 123.23(3.54) 1.V22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 174.681 CA :: 64.162 CB :: 32.648 CG1 :: 20.708 CG2 :: 19.409 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 :: 8.549 HA :: 3.704 HB :: 2.169 HG11 :: 0.987 HG12 :: 0.987 HG13 :: 0.987 HG21 :: 0.969 HG22 :: 0.969 HG23 :: 0.969 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 :: 117.904 Ave N Shift Values>> N :: 121.14(4.54) 1.D23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.37 N 0.28 D 0.13 L 0.06 M 0.04 Q 0.02 W 0.02 K 0.01 F 0.01 Y 0.01 C Shift Assignments>> C :: 174.397 CA :: 52.204 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 :: 7.278 HA :: 4.824 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 :: 117.039 Ave N Shift Values>> N :: 120.65(3.86) 1.A24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.52 A 0.44 I 0.02 C Shift Assignments>> C :: 179.088 CA :: 54.455 CB :: 17.639 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.320 HA :: 3.333 HB1 :: 1.199 HB2 :: 1.199 HB3 :: 1.199 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.850 Ave N Shift Values>> N :: 123.23(3.54) 1.A25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.56 A 0.41 I 0.02 C Shift Assignments>> C :: 180.708 CA :: 54.666 CB :: 17.630 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.022 HB1 :: 1.251 HB2 :: 1.251 HB3 :: 1.251 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.197 Ave N Shift Values>> N :: 123.23(3.54) 1.T26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.5 T 0.29 I 0.19 C Shift Assignments>> C :: 176.043 CA :: 66.838 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 :: 8.291 HA :: 4.801 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 :: 118.280 Ave N Shift Values>> N :: 115.42(4.75) 1.A27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.62 A 0.34 I 0.02 C Shift Assignments>> C :: 177.007 CA :: 54.813 CB :: 17.300 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.156 HB1 :: 0.509 HB2 :: 0.509 HB3 :: 0.509 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.799 Ave N Shift Values>> N :: 123.23(3.54) 1.E28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.16 F 0.16 W 0.13 I 0.12 V 0.08 E 0.08 T 0.08 K 0.06 Q 0.04 M 0.03 L 0.01 C Shift Assignments>> C :: 177.224 CA :: 59.503 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 :: 8.339 HB2 :: 2.535 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 :: 118.524 Ave N Shift Values>> N :: 120.67(3.48) 1.K29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.27 K 0.22 W 0.17 M 0.13 E 0.09 Q 0.08 C Shift Assignments>> C :: 179.911 CA :: 59.576 CB :: 32.420 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 :: 6.908 HA :: 3.676 HB2 :: 1.856 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 :: 118.555 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 179.679 CA :: 65.767 CB :: 34.296 CG1 :: 20.420 CG2 :: 21.500 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 :: 7.273 HA :: 3.591 HB :: 1.705 HG11 :: 0.779 HG12 :: 0.779 HG13 :: 0.779 HG21 :: 0.851 HG22 :: 0.851 HG23 :: 0.851 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 :: 122.462 Ave N Shift Values>> N :: 121.14(4.54) 1.F31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.26 E 0.24 F 0.18 N 0.1 M 0.06 I 0.06 D 0.03 K 0.01 L 0.01 HN Overlap>> 1.Y46 1.Y46 C Shift Assignments>> C :: 178.236 CA :: 56.505 CB :: 37.405 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 :: 8.479 HB2 :: 2.822 HD1 :: 7.170 HD2 :: 7.170 HE1 :: 7.170 HE2 :: 7.170 HZ :: 7.170 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 :: 122.544 Ave N Shift Values>> N :: 120.45(4.18) 1.K32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.24 W 0.24 K 0.16 E 0.15 M 0.11 Q 0.06 I 0.02 C Shift Assignments>> C :: 179.456 CA :: 59.780 CB :: 31.615 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 :: 9.098 HA :: 4.274 HB2 :: 1.572 HB3 :: 1.862 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 :: 124.875 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Q33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.17 F 0.17 W 0.14 E 0.11 K 0.09 Q 0.06 I 0.05 M 0.05 V 0.03 T 0.03 L 0.03 D 0.01 C Shift Assignments>> C :: 177.397 CA :: 58.657 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 :: 7.394 HB2 :: 2.402 HE21 :: 6.863 HE22 :: 7.898 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 121.501 NE2 :: 117.026 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.Y34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.99 HN Overlap>> 1.E43 1.E43 C Shift Assignments>> C :: 178.922 CA :: 61.595 CB :: 38.591 CD1 :: 132.760 CE1 :: 118.126 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 :: 8.203 HA :: 4.209 HB2 :: 2.999 HD1 :: 6.976 HD2 :: 6.976 HE1 :: 6.707 HE2 :: 6.707 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 122.709 Ave N Shift Values>> N :: 120.52(4.2) 1.A35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.68 A 0.21 I 0.08 C Shift Assignments>> C :: 178.373 CA :: 56.063 CB :: 17.851 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.179 HA :: 3.740 HB1 :: 1.806 HB2 :: 1.806 HB3 :: 1.806 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.553 Ave N Shift Values>> N :: 123.23(3.54) 1.N36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.33 F 0.3 D 0.1 I 0.08 N 0.07 L 0.06 E 0.01 C Shift Assignments>> C :: 179.292 CA :: 56.968 CB :: 39.017 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 :: 8.213 HA :: 4.406 HB2 :: 2.903 HD21 :: 6.947 HD22 :: 7.576 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 :: 119.413 ND2 :: 114.164 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.D37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.29 Y 0.27 D 0.16 L 0.13 I 0.05 N 0.04 K 0.02 C Shift Assignments>> C :: 177.049 CA :: 56.867 CB :: 40.055 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 :: 8.908 HA :: 4.422 HB2 :: 2.593 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 :: 123.420 Ave N Shift Values>> N :: 120.65(3.86) 1.N38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.33 D 0.32 L 0.13 F 0.1 Y 0.08 C Shift Assignments>> C :: 173.863 CA :: 53.726 CB :: 39.927 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 :: 7.367 HA :: 4.660 HB2 :: 2.629 HB3 :: 1.890 HD21 :: 6.235 HD22 :: 6.622 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 117.257 ND2 :: 116.576 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.93 L 0.05 C Shift Assignments>> C :: 173.991 CA :: 46.793 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.790 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.960 Ave N Shift Values>> N :: 109.67(3.87) 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 :: 173.810 CA :: 61.866 CB :: 33.362 CG1 :: 21.328 CG2 :: 21.621 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 :: 8.085 HA :: 4.179 HB :: 1.765 HG11 :: 0.637 HG12 :: 0.637 HG13 :: 0.637 HG21 :: 0.819 HG22 :: 0.819 HG23 :: 0.819 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 :: 122.761 Ave N Shift Values>> N :: 121.14(4.54) 1.D41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.39 D 0.33 K 0.08 G 0.06 N 0.05 F 0.04 Y 0.02 C Shift Assignments>> C :: 174.376 CA :: 52.516 CB :: 42.792 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 :: 8.596 HA :: 4.858 HB2 :: 2.313 HB3 :: 2.550 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 :: 129.766 Ave N Shift Values>> N :: 120.65(3.86) 1.G42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.86 L 0.11 F 0.01 C Shift Assignments>> C :: 171.979 CA :: 45.220 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.735 HA2 :: 4.224 HA3 :: 3.660 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.035 Ave N Shift Values>> N :: 109.67(3.87) 1.E43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.27 K 0.2 W 0.19 E 0.17 Q 0.14 V 0.01 HN Overlap>> 1.Y34 1.Y34 C Shift Assignments>> C :: 176.952 CA :: 55.791 CB :: 31.400 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 :: 8.155 HA :: 4.724 HB2 :: 1.972 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.646 Ave N Shift Values>> N :: 120.67(3.48) 1.W44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.99 C Shift Assignments>> C :: 176.934 CA :: 57.825 CD1 :: 127.245 CE3 :: 119.329 CZ2 :: 114.280 CZ3 :: 120.755 CH2 :: 123.100 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 :: 9.308 HA :: 5.352 HB2 :: 3.218 HB3 :: 3.434 HD1 :: 7.555 HE1 :: 10.479 HE3 :: 7.606 HZ2 :: 7.340 HZ3 :: 6.618 HH2 :: 6.737 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 :: 130.223 NE1 :: 132.678 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.T45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 1 C Shift Assignments>> C :: 172.614 CA :: 60.462 CB :: 72.382 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 :: 9.242 HA :: 4.798 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 :: 116.579 Ave N Shift Values>> N :: 115.42(4.75) 1.Y46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.99 HN Overlap>> 1.F31 1.F31 C Shift Assignments>> C :: 173.158 CA :: 56.789 CB :: 39.621 CE1 :: 117.262 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 :: 8.546 HA :: 5.010 HB2 :: 2.668 HE1 :: 6.319 HE2 :: 6.319 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 122.621 Ave N Shift Values>> N :: 120.52(4.2) 1.D47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.37 D 0.31 G 0.15 K 0.05 N 0.05 F 0.03 Y 0.01 C Shift Assignments>> C :: 174.418 CA :: 51.776 CB :: 42.967 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 :: 7.645 HB2 :: 2.043 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 :: 130.420 Ave N Shift Values>> N :: 120.65(3.86) 1.D48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.29 K 0.27 D 0.17 F 0.13 Y 0.09 N 0.01 C Shift Assignments>> C :: 177.630 CA :: 56.165 CB :: 42.167 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 :: 8.480 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 :: 126.883 Ave N Shift Values>> N :: 120.65(3.86) 1.A49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.49 M 0.47 I 0.02 C Shift Assignments>> C :: 179.684 CA :: 54.866 CB :: 18.339 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.256 HA :: 4.093 HB1 :: 1.470 HB2 :: 1.470 HB3 :: 1.470 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.777 Ave N Shift Values>> N :: 123.23(3.54) 1.T50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.18 Y 0.13 F 0.13 T 0.12 V 0.12 W 0.11 E 0.05 K 0.04 Q 0.03 M 0.02 L 0.01 C Shift Assignments>> C :: 175.062 CA :: 60.083 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 6.983 HA :: 4.395 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 :: 105.100 Ave N Shift Values>> N :: 115.42(4.75) 1.K51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.14 K 0.14 W 0.12 Q 0.11 F 0.11 Y 0.1 M 0.09 L 0.07 D 0.03 I 0.01 C Shift Assignments>> C :: 174.828 CA :: 57.165 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 :: 7.823 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 125.472 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.T52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.31 V 0.29 I 0.27 F 0.03 Y 0.03 W 0.02 C Shift Assignments>> C :: 174.779 CA :: 62.161 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 :: 7.333 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 :: 112.940 Ave N Shift Values>> N :: 115.42(4.75) 1.F53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.31 K 0.25 F 0.16 D 0.11 Y 0.11 G 0.01 I 0.01 C Shift Assignments>> C :: 174.498 CA :: 57.060 CB :: 42.667 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 :: 10.384 HA :: 5.669 HD1 :: 7.170 HD2 :: 7.170 HE1 :: 7.170 HE2 :: 7.170 HZ :: 7.170 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 :: 132.933 Ave N Shift Values>> N :: 120.45(4.18) 1.T54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.3 T 0.24 V 0.23 F 0.06 Y 0.05 W 0.04 E 0.01 K 0.01 C Shift Assignments>> C :: 172.528 CA :: 61.467 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 :: 9.069 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 :: 119.156 Ave N Shift Values>> N :: 115.42(4.75) 1.V55 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> V 0.91 A 0.08 C Shift Assignments>> C :: 173.125 CA :: 58.125 CB :: 32.225 CG1 :: 20.639 CG2 :: 19.710 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 :: 8.170 HA :: 4.418 HG11 :: -0.379(S) HG12 :: -0.379(S) HG13 :: -0.379(S) HG21 :: 0.352 HG22 :: 0.352 HG23 :: 0.352 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 :: 125.415 Ave N Shift Values>> N :: 121.14(4.54) 1.T56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.31 T 0.25 V 0.23 F 0.05 Y 0.05 W 0.04 E 0.01 K 0.01 C Shift Assignments>> C :: 173.908 CA :: 61.525 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 :: 8.337 HA :: 4.660 HB :: 4.417 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 :: 125.874 Ave N Shift Values>> N :: 115.42(4.75) 1.E57 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Suspicious PRTL>> W 0.15 F 0.13 E 0.13 Y 0.13 K 0.11 Q 0.09 M 0.07 L 0.05 I 0.02 D 0.02 V 0.01 T 0.01 C Shift Assignments>> CA :: 57.674 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 :: 7.785 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 :: 135.810(S) Ave N Shift Values>> N :: 120.67(3.48) ########################################################################### Overall Results: #Consistent: 55 #Clerical: 0 #Suspicious: 2 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 57 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 57 #Suspicious: 0 C Shift Results: #Consistent: 177 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 235 #Duplicate: 0 #Unknown: 0 #Suspicious: 3 #Anomalous: 0 N Shift Results: #Consistent: 60 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 Error Summary: 1.V55 HG11 = -0.379(S), Expected = 0.83, Std = 0.2600, ChiSquare = 3.3194e-06 1.V55 HG12 = -0.379(S), Expected = 0.83, Std = 0.2600, ChiSquare = 3.3194e-06 1.V55 HG13 = -0.379(S), Expected = 0.83, Std = 0.2600, ChiSquare = 3.3194e-06 1.E57 N = 135.810(S), Expected = 120.67, Std = 3.4800, ChiSquare = 1.3578e-05