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>> C 0.21 Q 0.21 M 0.2 K 0.16 E 0.09 R 0.03 V 0.02 W 0.02 Y 0.01 C Shift Assignments>> C :: 175.970 CA :: 56.739 CB :: 34.430 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 :: 4.532 HB3 :: 1.986 HG3 :: 2.536 HE1 :: 2.376 HE2 :: 2.376 HE3 :: 2.376 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.T2 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 :: 171.369 CA :: 61.966 CB :: 71.197 CG2 :: 21.765 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 :: 9.154 HA :: 4.410 HB :: 3.855 HG21 :: 0.887 HG22 :: 0.887 HG23 :: 0.887 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 :: 119.701 Ave N Shift Values>> N :: 115.42(4.75) 1.A3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.49 C 0.35 K 0.12 P 0.01 C Shift Assignments>> C :: 174.550 CA :: 51.136 CB :: 23.236 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.067 HA :: 5.485 HB1 :: 1.083 HB2 :: 1.083 HB3 :: 1.083 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.223 Ave N Shift Values>> N :: 123.23(3.54) 1.Y4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.39 G 0.25 C 0.11 F 0.1 Y 0.06 D 0.03 K 0.02 C Shift Assignments>> C :: 174.331 CA :: 57.792 CB :: 44.073 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 :: 9.008 HA :: 4.834 HB2 :: 2.060 HB3 :: 2.247 HD1 :: 6.141 HD2 :: 6.141 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 :: 119.327 Ave N Shift Values>> N :: 120.52(4.2) 1.R5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.49 C 0.48 R 0.01 C Shift Assignments>> C :: 174.456 CA :: 54.571 CB :: 36.478 CG :: 27.434 CD :: 44.308 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 :: 9.374 HA :: 5.482 HB2 :: 1.669 HB3 :: 1.496 HG3 :: 1.279 HD2 :: 3.049 HD3 :: 2.972 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 :: 122.617 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.C6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.2 C 0.19 M 0.17 R 0.11 Q 0.11 W 0.08 E 0.06 V 0.03 C Shift Assignments>> CA :: 57.218 CB :: 32.612 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.180 HA :: 3.306 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 :: 131.493 Ave N Shift Values>> N :: 120.17(4.64) 1.P7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.78 C 0.21 C Shift Assignments>> C :: 177.281 CA :: 64.699 CB :: 33.138 CG :: 28.106 CD :: 50.625 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 :: 4.383 HB2 :: 2.176 HG2 :: 1.939 HG3 :: 2.002 HD3 :: 3.496 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.V8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.79 C 0.2 C Shift Assignments>> C :: 177.405 CA :: 66.224 CB :: 33.281 CG1 :: 24.123 CG2 :: 21.845 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 :: 9.396 HA :: 3.865 HB :: 2.241 HG11 :: 0.748 HG12 :: 0.748 HG13 :: 0.748 HG21 :: 0.699 HG22 :: 0.699 HG23 :: 0.699 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 :: 125.048 Ave N Shift Values>> N :: 121.14(4.54) 1.C9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 V 0.19 K 0.12 Q 0.11 M 0.08 W 0.04 R 0.03 E 0.03 I 0.01 Y 0.01 C Shift Assignments>> C :: 176.232 CA :: 59.872 CB :: 33.899 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.536 HA :: 4.843 HB2 :: 2.401 HB3 :: 3.186 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 :: 121.339 Ave N Shift Values>> N :: 120.17(4.64) 1.D10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.26 K 0.23 Y 0.21 C 0.11 D 0.08 I 0.05 R 0.03 C Shift Assignments>> C :: 175.398 CA :: 58.005 CB :: 41.320 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 :: 7.829 HA :: 4.231 HB3 :: 2.854 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 :: 118.066 Ave N Shift Values>> N :: 120.65(3.86) 1.Y11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.53 F 0.16 C 0.14 Y 0.14 C Shift Assignments>> C :: 174.865 CA :: 62.639 CB :: 40.242 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 :: 9.158 HA :: 4.163 HB2 :: 3.240 HB3 :: 3.076 HD1 :: 7.330 HD2 :: 7.330 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 :: 127.926 Ave N Shift Values>> N :: 120.52(4.2) 1.T12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.77 C 0.22 C Shift Assignments>> C :: 172.419 CA :: 61.689 CB :: 72.538 CG2 :: 21.473 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 :: 7.803 HA :: 5.097 HB :: 3.646 HG21 :: 0.851 HG22 :: 0.851 HG23 :: 0.851 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 :: 122.867 Ave N Shift Values>> N :: 115.42(4.75) 1.Y13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.28 Y 0.22 K 0.21 C 0.12 I 0.08 D 0.03 R 0.03 C Shift Assignments>> C :: 172.434 CA :: 58.937 CB :: 41.423 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 :: 9.633 HA :: 4.498 HB2 :: 3.095 HB3 :: 3.342 HD1 :: 7.190 HD2 :: 7.190 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 :: 128.551 Ave N Shift Values>> N :: 120.52(4.2) 1.D14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 R 0.04 D 0.03 C 0.03 C Shift Assignments>> C :: 175.913 CA :: 52.819 CB :: 44.883 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 :: 8.871 HA :: 4.772 HB2 :: 2.116 HB3 :: 2.587 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 :: 130.010 Ave N Shift Values>> N :: 120.65(3.86) 1.E15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.94 E 0.02 M 0.01 C Shift Assignments>> C :: 177.377 CA :: 59.851 CB :: 33.567 CG :: 38.382 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 :: 8.513 HA :: 3.871 HB2 :: 1.893 HB3 :: 2.121 HG2 :: 2.842 HG3 :: 2.760 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 :: 124.543 Ave N Shift Values>> N :: 120.67(3.48) 1.G16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.83 C 0.09 A 0.03 P 0.03 C Shift Assignments>> C :: 175.805 CA :: 47.481 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.415 HA3 :: 3.710 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 101.955 Ave N Shift Values>> N :: 109.67(3.87) 1.K17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 R 0.34 K 0.2 G 0.03 C Shift Assignments>> C :: 178.731 CA :: 57.830 CB :: 35.378 CG :: 25.737 CD :: 29.711 CE :: 42.915 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 :: 7.518 HA :: 4.243 HB3 :: 1.853 HG3 :: 1.280 HD2 :: 1.554 HD3 :: 1.737 HE3 :: 2.873 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 :: 118.967 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.91 C 0.03 R 0.02 F 0.01 C Shift Assignments>> C :: 174.014 CA :: 45.196 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.340 HA3 :: 3.873 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.920 Ave N Shift Values>> N :: 109.67(3.87) 1.D19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.33 R 0.29 K 0.14 F 0.07 C 0.06 Y 0.04 G 0.03 C Shift Assignments>> CA :: 53.849 CB :: 42.778 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 :: 9.398 HA :: 4.999 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 115.186 Ave N Shift Values>> N :: 120.65(3.86) 1.P20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.49 C 0.49 C Shift Assignments>> C :: 179.781 CA :: 65.698 CB :: 33.153 CG :: 28.126 CD :: 51.827 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 :: 4.085 HB2 :: 2.358 HB3 :: 2.004 HG3 :: 2.143 HD2 :: 3.742 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.R21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 G 0.28 R 0.21 C Shift Assignments>> C :: 178.035 CA :: 60.027 CB :: 30.792 CG :: 28.047 CD :: 44.383 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 :: 8.130 HA :: 4.035 HB3 :: 2.043 HG3 :: 1.702 HD3 :: 3.254 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 :: 119.558 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.E22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.63 M 0.18 E 0.17 C Shift Assignments>> C :: 175.223 CA :: 55.606 CB :: 32.615 CG :: 37.631 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 :: 7.351 HA :: 4.088 HB2 :: 1.580 HB3 :: 2.064 HG2 :: 2.531 HG3 :: 2.211 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 115.743 Ave N Shift Values>> N :: 120.67(3.48) 1.G23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.94 C 0.03 C Shift Assignments>> C :: 173.653 CA :: 46.150 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.418 HA2 :: 3.486 HA3 :: 3.772 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 104.201 Ave N Shift Values>> N :: 109.67(3.87) 1.F24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.43 Y 0.39 C 0.16 C Shift Assignments>> CA :: 52.426 CB :: 40.179 CD1 :: 132.219 CD2 :: 132.219 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 :: 7.332 HA :: 5.348 HB2 :: 2.910 HB3 :: 3.039 HD1 :: 6.802 HD2 :: 6.802 HE1 :: 6.548 HE2 :: 6.548 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 119.913 Ave N Shift Values>> N :: 120.45(4.18) 1.P25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.72 P 0.26 S 0.01 C Shift Assignments>> C :: 176.423 CA :: 63.164 CB :: 33.773 CG :: 27.978 CD :: 52.308 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 :: 4.380 HB2 :: 1.837 HB3 :: 2.293 HG3 :: 1.795 HD2 :: 3.954 HD3 :: 3.783 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.A26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.46 M 0.43 C 0.04 I 0.03 V 0.01 C Shift Assignments>> C :: 177.828 CA :: 55.354 CB :: 18.850 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.807 HA :: 3.410 HB1 :: 1.260 HB2 :: 1.260 HB3 :: 1.260 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.017 Ave N Shift Values>> N :: 123.23(3.54) 1.G27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.94 C 0.04 C Shift Assignments>> C :: 174.600 CA :: 46.388 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.047 HA2 :: 3.487 HA3 :: 4.159 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.134 Ave N Shift Values>> N :: 109.67(3.87) 1.T28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.97 C 0.02 C Shift Assignments>> C :: 174.146 CA :: 65.904 CB :: 68.895 CG2 :: 21.564 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 :: 7.629 HA :: 3.864 HB :: 4.185 HG21 :: 0.776 HG22 :: 0.776 HG23 :: 0.776 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 :: 117.918 Ave N Shift Values>> N :: 115.42(4.75) 1.R29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 R 0.34 K 0.13 G 0.11 C Shift Assignments>> C :: 177.469 CA :: 56.070 CB :: 32.377 CG :: 28.413 CD :: 43.691 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 :: 8.621 HA :: 4.233 HB2 :: 1.995 HB3 :: 1.737 HG3 :: 1.525 HD2 :: 3.102 HD3 :: 3.191 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 :: 129.298 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.W30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.6 W 0.38 C Shift Assignments>> C :: 178.407 CA :: 60.243 CB :: 32.213 CD1 :: 126.582 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 :: 10.310 HA :: 3.985 HB2 :: 2.991 HB3 :: 2.857 HD1 :: 6.523 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 :: 123.961 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.D31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.28 F 0.24 Y 0.2 K 0.12 C 0.11 I 0.02 C Shift Assignments>> C :: 176.435 CA :: 56.056 CB :: 40.739 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 :: 8.042 HA :: 4.093 HB2 :: 2.584 HB3 :: 2.474 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 111.781 Ave N Shift Values>> N :: 120.65(3.86) 1.Q32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.44 C 0.43 Q 0.1 D 0.01 C Shift Assignments>> C :: 175.655 CA :: 56.282 CB :: 30.867 CG :: 36.189 CD :: 180.620 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 :: 7.787 HA :: 3.949 HB3 :: 1.959 HG2 :: 2.141 HG3 :: 2.149 HE21 :: 7.564 HE22 :: 6.730 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 :: 117.006 NE2 :: 112.925 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.I33 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Anomalous N Shifts: Consistent PRTL>> C 0.68 I 0.31 C Shift Assignments>> CA :: 59.158 CB :: 38.472 CG1 :: 27.359 CG2 :: 15.168 CD1 :: 11.044 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 6.746 HA :: 3.306 HB :: 0.446(S) HG12 :: 0.195 HG13 :: -0.763(S) HG21 :: -0.535(S) HG22 :: -0.535(S) HG23 :: -0.535(S) HD11 :: -1.207(A) HD12 :: -1.207(A) HD13 :: -1.207(A) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 125.130 Ave N Shift Values>> N :: 121.46(4.28) 1.P34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.63 P 0.34 S 0.02 C Shift Assignments>> C :: 176.375 CA :: 64.319 CB :: 33.598 CG :: 28.552 CD :: 52.151 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 :: 4.067 HB2 :: 2.262 HB3 :: 1.910 HG3 :: 2.058 HD2 :: 3.642 HD3 :: 3.211 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.D35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.28 F 0.23 Y 0.18 C 0.1 D 0.07 R 0.06 I 0.04 C Shift Assignments>> C :: 175.841 CA :: 57.984 CB :: 41.663 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 :: 8.323 HA :: 4.070 HB2 :: 2.368 HB3 :: 2.507 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 119.176 Ave N Shift Values>> N :: 120.65(3.86) 1.D36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.6 F 0.13 C 0.1 Y 0.1 K 0.03 C Shift Assignments>> C :: 175.704 CA :: 53.225 CB :: 40.353 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 :: 8.035 HA :: 4.484 HB2 :: 2.387 HB3 :: 2.830 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 :: 113.960 Ave N Shift Values>> N :: 120.65(3.86) 1.W37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 W 0.48 C Shift Assignments>> C :: 174.365 CA :: 60.445 CB :: 30.338 CD1 :: 127.095 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 :: 7.524 HA :: 4.175 HB2 :: 2.946 HB3 :: 2.797 HD1 :: 7.261 HE1 :: 10.238 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 :: 123.373 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.C38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.18 C 0.16 R 0.16 K 0.16 W 0.11 E 0.1 Q 0.07 V 0.01 C Shift Assignments>> C :: 170.825 CA :: 56.470 CB :: 31.776 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 6.987 HA :: 4.553 HB2 :: 2.207 HB3 :: 2.409 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 :: 122.179 Ave N Shift Values>> N :: 120.17(4.64) 1.C39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.22 K 0.18 M 0.14 R 0.1 W 0.09 Q 0.09 V 0.07 E 0.06 C Shift Assignments>> CA :: 58.215 CB :: 32.590 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.053 HA :: 3.585 HB3 :: 2.809 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 :: 122.613 Ave N Shift Values>> N :: 120.17(4.64) 1.P40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.62 P 0.35 S 0.02 C Shift Assignments>> C :: 176.898 CA :: 64.560 CB :: 33.524 CG :: 28.050 CD :: 52.344 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 3.989 HB2 :: 1.544 HB3 :: 2.066 HG2 :: 1.354 HG3 :: 1.566 HD2 :: 2.584 HD3 :: 3.096 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.D41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.39 K 0.17 F 0.12 D 0.11 Y 0.08 C 0.07 G 0.02 C Shift Assignments>> C :: 177.521 CA :: 56.575 CB :: 42.949 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 :: 8.514 HA :: 4.673 HB2 :: 2.989 HB3 :: 2.863 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 :: 122.580 Ave N Shift Values>> N :: 120.65(3.86) 1.C42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.29 C 0.28 W 0.09 K 0.08 P 0.07 R 0.05 M 0.04 E 0.03 Q 0.02 C Shift Assignments>> C :: 176.608 CA :: 60.702 CB :: 32.325 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.489 HA :: 4.575 HB2 :: 2.909 HB3 :: 2.753 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 :: 120.989 Ave N Shift Values>> N :: 120.17(4.64) 1.S43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.781 CA :: 60.651 CB :: 63.609 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.259 HA :: 4.552 HB2 :: 3.807 HB3 :: 3.952 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 :: 114.015 Ave N Shift Values>> N :: 116.28(3.52) 1.V44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.73 C 0.26 C Shift Assignments>> C :: 176.216 CA :: 63.184 CB :: 33.595 CG2 :: 21.707 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 :: 8.640 HA :: 4.391 HB :: 2.364 HG21 :: 0.839 HG22 :: 0.839 HG23 :: 0.839 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 113.888 Ave N Shift Values>> N :: 121.14(4.54) 1.R45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 G 0.32 R 0.17 K 0.03 C Shift Assignments>> C :: 174.378 CA :: 54.492 CB :: 34.247 CG :: 27.889 CD :: 44.092 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 :: 6.674 HA :: 4.726 HB2 :: 2.073 HB3 :: 1.678 HG3 :: 1.405 HD2 :: 3.426 HD3 :: 3.039 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 :: 119.350 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.E46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.85 M 0.08 E 0.06 C Shift Assignments>> C :: 176.797 CA :: 55.819 CB :: 33.988 CG :: 37.707 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 9.287 HA :: 4.795 HB2 :: 1.881 HB3 :: 2.239 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 :: 122.707 Ave N Shift Values>> N :: 120.67(3.48) 1.K47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.71 R 0.14 K 0.11 G 0.01 C Shift Assignments>> C :: 179.071 CA :: 61.748 CB :: 35.084 CG :: 25.859 CD :: 30.577 CE :: 42.071 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 :: 8.229 HA :: 3.633 HB2 :: 1.642 HB3 :: 1.800 HG2 :: 0.677 HG3 :: 0.924 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 :: 121.213 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.86 C 0.13 C Shift Assignments>> C :: 175.267 CA :: 65.023 CB :: 32.425 CG1 :: 21.238 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 :: 7.813 HA :: 4.088 HB :: 2.273 HG11 :: 0.942 HG12 :: 0.942 HG13 :: 0.942 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 112.335 Ave N Shift Values>> N :: 121.14(4.54) 1.D49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.36 R 0.34 C 0.09 D 0.07 F 0.07 Y 0.04 K 0.01 C Shift Assignments>> C :: 177.232 CA :: 55.900 CB :: 44.292 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 :: 8.360 HA :: 4.879 HB3 :: 2.909 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 :: 118.790 Ave N Shift Values>> N :: 120.65(3.86) 1.F50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.27 Y 0.22 I 0.2 C 0.14 K 0.11 R 0.01 C Shift Assignments>> C :: 176.351 CA :: 60.576 CB :: 41.373 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 :: 8.227 HA :: 4.528 HB2 :: 4.029 HB3 :: 2.839 HD1 :: 7.350 HD2 :: 7.350 HE1 :: 7.140 HE2 :: 7.140 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 :: 121.477 Ave N Shift Values>> N :: 120.45(4.18) 1.E51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.59 M 0.21 E 0.18 C Shift Assignments>> C :: 175.785 CA :: 55.664 CB :: 33.082 CG :: 36.970 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 :: 9.170 HA :: 4.583 HB2 :: 1.852 HB3 :: 1.922 HG2 :: 2.125 HG3 :: 2.218 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 :: 120.869 Ave N Shift Values>> N :: 120.67(3.48) 1.R52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 R 0.3 G 0.22 K 0.01 C Shift Assignments>> C :: 176.531 CA :: 57.361 CB :: 31.394 CG :: 27.950 CD :: 44.376 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 :: 8.810 HA :: 3.657 HB2 :: 1.460 HB3 :: 1.569 HG2 :: 1.199 HG3 :: 0.864 HD3 :: 2.976 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 :: 126.629 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.M53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.44 C 0.37 Q 0.14 E 0.03 C Shift Assignments>> C :: 176.545 CA :: 56.209 CB :: 33.611 CG :: 32.610 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 :: 8.561 HA :: 4.358 HB2 :: 1.894 HB3 :: 1.672 HG3 :: 2.192 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 :: 127.146 Ave N Shift Values>> N :: 120.09(3.57) 1.G54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.94 C 0.04 C Shift Assignments>> C :: 174.379 CA :: 46.320 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.286 HA3 :: 3.869 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.727 Ave N Shift Values>> N :: 109.67(3.87) 1.G55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.94 C 0.04 C Shift Assignments>> C :: 173.142 CA :: 46.222 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.242 HA3 :: 3.846 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.085 Ave N Shift Values>> N :: 109.67(3.87) 1.K56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 K 0.32 R 0.17 C Shift Assignments>> CA :: 58.761 CB :: 34.759 CG :: 25.775 CD :: 30.092 CE :: 41.833 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 :: 7.867 HA :: 4.083 HE3 :: 2.874 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 :: 125.672 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) ########################################################################### Overall Results: #Consistent: 55 #Clerical: 0 #Suspicious: 0 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 56 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 56 #Suspicious: 0 C Shift Results: #Consistent: 206 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 278 #Duplicate: 0 #Unknown: 0 #Suspicious: 5 #Anomalous: 3 N Shift Results: #Consistent: 51 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.I33 HB = 0.446(S), Expected = 1.78, Std = 0.2900, ChiSquare = 4.2249e-06 1.I33 HG13 = -0.763(S), Expected = 1.19, Std = 0.4100, ChiSquare = 1.9034e-06 1.I33 HG21 = -0.535(S), Expected = 0.77, Std = 0.2700, ChiSquare = 1.3427e-06 1.I33 HG22 = -0.535(S), Expected = 0.77, Std = 0.2700, ChiSquare = 1.3427e-06 1.I33 HG23 = -0.535(S), Expected = 0.77, Std = 0.2700, ChiSquare = 1.3427e-06 1.I33 HD11 = -1.207(A), Expected = 0.68, Std = 0.2900, ChiSquare = 7.6719e-11 1.I33 HD12 = -1.207(A), Expected = 0.68, Std = 0.2900, ChiSquare = 7.6719e-11 1.I33 HD13 = -1.207(A), Expected = 0.68, Std = 0.2900, ChiSquare = 7.6719e-11