Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.M1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.P2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.F3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.P5 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.V6 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.T7 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.A8 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.A9 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.L10 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.M11 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.Y12 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.R13 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable C Shift Assignments>> C :: 176.671 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>> HA :: 4.205 HB2 :: 1.757 HB3 :: 1.757 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) 1.G14 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 :: 174.063 CA :: 45.655 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.898 HA2 :: 3.863 HA3 :: 3.882 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.941 Ave N Shift Values>> N :: 109.67(3.87) 1.I15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.72 C 0.27 C Shift Assignments>> C :: 175.585 CA :: 61.648 CB :: 38.688 CG1 :: 26.833 CG2 :: 17.422 CD1 :: 12.986 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 :: 7.764 HA :: 4.097 HB :: 1.740 HG12 :: 1.022 HG13 :: 1.219 HG21 :: 0.775 HG22 :: 0.775 HG23 :: 0.775 HD11 :: 0.770 HD12 :: 0.770 HD13 :: 0.770 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 118.783 Ave N Shift Values>> N :: 121.46(4.28) 1.Y16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.64 C 0.35 HN Overlap>> 1.E34 1.E34 C Shift Assignments>> C :: 175.515 CA :: 57.747 CB :: 38.964 CD1 :: 132.788 CD2 :: 132.788 CE1 :: 118.057 CE2 :: 118.057 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 7.994 HA :: 4.641 HB2 :: 2.819 HB3 :: 3.045 HD1 :: 7.023 HD2 :: 7.023 HE1 :: 6.739 HE2 :: 6.739 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 :: 121.496 Ave N Shift Values>> N :: 120.52(4.2) 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 :: 173.807 CA :: 61.575 CB :: 70.047 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 :: 7.840 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 :: 115.441 Ave N Shift Values>> N :: 115.42(4.75) 1.V18 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 :: 174.436 CA :: 60.581 CB :: 32.286 CG1 :: 21.406 CG2 :: 21.406 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 :: 8.021 HA :: 4.279 HB :: 2.051 HG11 :: 0.954 HG12 :: 0.954 HG13 :: 0.954 HG21 :: 0.954 HG22 :: 0.954 HG23 :: 0.954 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 :: 122.970 Ave N Shift Values>> N :: 121.14(4.54) 1.P19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.76 C 0.23 C Shift Assignments>> C :: 176.538 CA :: 63.583 CB :: 31.969 CD :: 50.987 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 :: 4.334 HB2 :: 1.834 HB3 :: 2.250 HD2 :: 3.617 HD3 :: 3.866 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.N20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.5 D 0.15 C 0.1 Y 0.08 F 0.08 L 0.04 M 0.01 E 0.01 HN Overlap>> 1.Q79 1.Q79 C Shift Assignments>> C :: 175.396 CA :: 53.451 CB :: 38.590 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 :: 8.318 HA :: 4.616 HB2 :: 2.772 HB3 :: 2.800 HD21 :: 6.854 HD22 :: 7.570 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 :: 117.540 ND2 :: 112.566 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.62 C 0.31 R 0.03 G 0.01 C Shift Assignments>> C :: 177.326 CA :: 55.888 CB :: 42.343 CG :: 26.917 CD1 :: 24.905 CD2 :: 23.824 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 :: 8.105 HA :: 4.262 HB2 :: 1.601 HB3 :: 1.601 HG :: 1.589 HD11 :: 0.892 HD12 :: 0.892 HD13 :: 0.892 HD21 :: 0.834 HD22 :: 0.834 HD23 :: 0.834 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 :: 121.810 Ave N Shift Values>> N :: 121.86(3.9) 1.L22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.65 C 0.29 R 0.03 A 0.01 C Shift Assignments>> C :: 177.444 CA :: 55.351 CB :: 42.043 CG :: 26.966 CD1 :: 24.980 CD2 :: 23.669 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 :: 8.078 HA :: 4.330 HB2 :: 1.629 HB3 :: 1.629 HG :: 1.591 HD11 :: 0.895 HD12 :: 0.895 HD13 :: 0.895 HD21 :: 0.837 HD22 :: 0.837 HD23 :: 0.837 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 :: 120.460 Ave N Shift Values>> N :: 121.86(3.9) 1.S23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.608 CA :: 58.707 CB :: 63.857 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.979 HA :: 4.354 HB2 :: 3.821 HB3 :: 3.874 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 :: 115.055 Ave N Shift Values>> N :: 116.28(3.52) 1.E24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.4 C 0.34 M 0.09 K 0.06 Q 0.05 I 0.02 C Shift Assignments>> C :: 176.214 CA :: 56.688 CB :: 30.256 CG :: 36.270 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 :: 8.261 HA :: 4.266 HB2 :: 1.958 HB3 :: 2.042 HG2 :: 2.228 HG3 :: 2.233 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.748 Ave N Shift Values>> N :: 120.67(3.48) 1.Q25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.31 K 0.27 C 0.23 E 0.07 M 0.06 R 0.02 C Shift Assignments>> C :: 175.428 CA :: 55.727 CB :: 29.392 CG :: 33.867 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 :: 8.198 HA :: 4.290 HB2 :: 1.952 HB3 :: 2.043 HG2 :: 2.316 HG3 :: 2.315 HE21 :: 6.781 HE22 :: 7.492 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 120.289 NE2 :: 112.329 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.R26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.57 C 0.28 G 0.1 K 0.02 C Shift Assignments>> C :: 174.138 CA :: 54.006 CB :: 30.367 CG :: 26.896 CD :: 43.420 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 :: 8.252 HA :: 4.605 HB2 :: 1.708 HB3 :: 1.821 HG2 :: 1.642 HG3 :: 1.642 HD2 :: 3.185 HD3 :: 3.185 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 :: 123.318 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.P27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.74 C 0.25 C Shift Assignments>> C :: 176.697 CA :: 63.150 CB :: 31.937 CG :: 27.336 CD :: 50.629 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 :: 4.437 HB2 :: 1.902 HB3 :: 2.261 HG2 :: 1.991 HG3 :: 1.991 HD2 :: 3.787 HD3 :: 3.610 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.V28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.65 C 0.34 HN Overlap>> 1.E40 1.E37 1.E40 1.E37 C Shift Assignments>> C :: 175.528 CA :: 62.220 CB :: 32.908 CG1 :: 20.408 CG2 :: 21.247 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 :: 8.023 HA :: 4.071 HB :: 2.041 HG11 :: 0.907 HG12 :: 0.907 HG13 :: 0.907 HG21 :: 0.906 HG22 :: 0.906 HG23 :: 0.906 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 118.463 Ave N Shift Values>> N :: 121.14(4.54) 1.D29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.32 L 0.23 K 0.11 N 0.1 F 0.08 Y 0.06 C 0.05 R 0.01 C Shift Assignments>> C :: 175.320 CA :: 54.003 CB :: 41.287 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 :: 8.203 HA :: 4.629 HB2 :: 2.549 HB3 :: 2.609 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 :: 122.805 Ave N Shift Values>> N :: 120.65(3.86) 1.I30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.56 C 0.42 C Shift Assignments>> C :: 174.050 CA :: 58.639 CB :: 39.461 CG1 :: 27.262 CG2 :: 17.203 CD1 :: 13.218 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 :: 7.928 HA :: 4.422 HB :: 1.769 HG12 :: 1.067 HG13 :: 1.502 HG21 :: 0.925 HG22 :: 0.925 HG23 :: 0.925 HD11 :: 0.781 HD12 :: 0.781 HD13 :: 0.781 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 :: 122.738 Ave N Shift Values>> N :: 121.46(4.28) 1.P31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.7 C 0.29 C Shift Assignments>> C :: 177.390 CA :: 63.089 CB :: 32.513 CG :: 27.755 CD :: 51.206 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 :: 4.425 HB2 :: 1.989 HB3 :: 2.387 HG2 :: 1.980 HG3 :: 2.069 HD2 :: 3.877 HD3 :: 3.668 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.E32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 E 0.37 I 0.11 K 0.06 Q 0.03 M 0.03 C Shift Assignments>> C :: 177.501 CA :: 59.050 CB :: 29.833 CG :: 36.268 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 :: 8.702 HA :: 4.032 HB2 :: 2.040 HB3 :: 2.040 HG2 :: 2.330 HG3 :: 2.330 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 :: 122.145 Ave N Shift Values>> N :: 120.67(3.48) 1.D33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.24 F 0.18 Y 0.16 L 0.15 N 0.1 C 0.09 K 0.02 I 0.01 C Shift Assignments>> C :: 177.857 CA :: 55.632 CB :: 40.197 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 :: 8.552 HA :: 4.475 HB2 :: 2.677 HB3 :: 2.738 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 :: 117.867 Ave N Shift Values>> N :: 120.65(3.86) 1.E34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.38 C 0.35 I 0.1 K 0.08 Q 0.04 M 0.02 HN Overlap>> 1.Y16 1.Y16 C Shift Assignments>> C :: 177.910 CA :: 58.319 CB :: 29.543 CG :: 36.254 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 :: 7.960 HA :: 4.274 HB2 :: 2.013 HB3 :: 2.110 HG2 :: 2.288 HG3 :: 2.332 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.510 Ave N Shift Values>> N :: 120.67(3.48) 1.L35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.59 C 0.38 R 0.01 C Shift Assignments>> C :: 178.655 CA :: 57.147 CB :: 41.908 CG :: 27.143 CD1 :: 24.515 CD2 :: 24.535 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 :: 8.173 HA :: 4.222 HB2 :: 1.720 HB3 :: 1.799 HG :: 1.669 HD11 :: 0.952 HD12 :: 0.952 HD13 :: 0.952 HD21 :: 1.015 HD22 :: 1.015 HD23 :: 1.015 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 :: 120.088 Ave N Shift Values>> N :: 121.86(3.9) 1.E36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 E 0.31 I 0.2 K 0.07 Q 0.03 C Shift Assignments>> C :: 178.810 CA :: 59.693 CB :: 29.176 CG :: 36.213 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 :: 8.078 HA :: 4.141 HB2 :: 2.123 HB3 :: 2.243 HG2 :: 2.365 HG3 :: 2.466 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 119.002 Ave N Shift Values>> N :: 120.67(3.48) 1.E37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.23 I 0.15 E 0.13 K 0.13 Q 0.1 H 0.09 R 0.09 V 0.02 M 0.01 HN Overlap>> 1.V28 1.V28 C Shift Assignments>> C :: 179.250 CA :: 59.696 CB :: 29.149 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 :: 7.987 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 :: 118.559 Ave N Shift Values>> N :: 120.67(3.48) 1.I38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.81 C 0.18 C Shift Assignments>> C :: 178.265 CA :: 64.950 CB :: 37.855 CG1 :: 29.580 CG2 :: 19.056 CD1 :: 13.648 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 :: 8.036 HA :: 3.974 HB :: 2.197 HG12 :: 1.919 HG13 :: 1.919 HG21 :: 1.193 HG22 :: 1.193 HG23 :: 1.193 HD11 :: 0.869 HD12 :: 0.869 HD13 :: 0.869 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 :: 120.209 Ave N Shift Values>> N :: 121.46(4.28) 1.R39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 R 0.34 K 0.08 G 0.05 C Shift Assignments>> C :: 178.955 CA :: 60.265 CB :: 29.858 CG :: 28.238 CD :: 43.024 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 :: 8.655 HA :: 4.048 HB2 :: 1.833 HB3 :: 1.833 HG2 :: 1.497 HG3 :: 1.278 HD2 :: 2.896 HD3 :: 2.896 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 :: 121.871 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.E40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.2 K 0.15 E 0.14 I 0.12 Q 0.12 H 0.11 R 0.09 M 0.02 V 0.01 HN Overlap>> 1.V28 1.V28 C Shift Assignments>> C :: 179.089 CA :: 59.137 CB :: 29.006 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 :: 8.102 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 :: 118.410 Ave N Shift Values>> N :: 120.67(3.48) 1.A41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.54 A 0.38 I 0.03 C 0.02 C Shift Assignments>> C :: 178.587 CA :: 55.184 CB :: 18.110 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.923 HA :: 4.125 HB1 :: 1.744 HB2 :: 1.744 HB3 :: 1.744 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.651 Ave N Shift Values>> N :: 123.23(3.54) 1.F42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.66 C 0.33 C Shift Assignments>> C :: 177.197 CA :: 62.185 CB :: 39.546 CD1 :: 131.631 CD2 :: 131.631 CE1 :: 128.854 CE2 :: 128.854 CZ :: 130.329 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 :: 8.378 HA :: 3.303 HB2 :: 2.893 HB3 :: 3.257 HD1 :: 7.182 HD2 :: 7.182 HE1 :: 7.052 HE2 :: 7.052 HZ :: 7.137 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 :: 118.389 Ave N Shift Values>> N :: 120.45(4.18) 1.K43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 K 0.37 R 0.17 C Shift Assignments>> C :: 177.831 CA :: 59.288 CB :: 32.673 CG :: 25.662 CD :: 29.705 CE :: 42.252 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 :: 7.847 HA :: 3.824 HB2 :: 1.896 HB3 :: 1.898 HG2 :: 1.526 HG3 :: 1.765 HD2 :: 1.655 HD3 :: 1.655 HE2 :: 2.870 HE3 :: 2.902 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 :: 116.288 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.85 C 0.14 C Shift Assignments>> C :: 177.091 CA :: 65.616 CB :: 31.123 CG1 :: 20.928 CG2 :: 22.818 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 :: 7.314 HA :: 3.441 HB :: 2.049 HG11 :: 0.528 HG12 :: 0.528 HG13 :: 0.528 HG21 :: 0.986 HG22 :: 0.986 HG23 :: 0.986 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 :: 117.688 Ave N Shift Values>> N :: 121.14(4.54) 1.F45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.41 Y 0.4 C 0.17 C Shift Assignments>> C :: 176.994 CA :: 59.599 CB :: 40.661 CE1 :: 131.410 CE2 :: 131.410 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 :: 7.002 HA :: 4.128 HB2 :: 2.573 HB3 :: 2.666 HD1 :: 6.534 HD2 :: 6.486 HE1 :: 6.969 HE2 :: 6.941 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 :: 115.636 Ave N Shift Values>> N :: 120.45(4.18) 1.D46 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> N 0.6 D 0.16 C 0.08 F 0.05 Y 0.04 L 0.03 C Shift Assignments>> C :: 177.090 CA :: 52.276 CB :: 38.772 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 :: 7.896 HA :: 4.527 HB2 :: 1.416(S) HB3 :: 2.283 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 :: 118.004 Ave N Shift Values>> N :: 120.65(3.86) 1.R47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 C 0.44 K 0.07 G 0.03 C Shift Assignments>> C :: 177.991 CA :: 58.738 CB :: 30.379 CG :: 27.224 CD :: 42.935 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 :: 7.464 HA :: 3.918 HB2 :: 1.842 HB3 :: 1.964 HG2 :: 1.706 HG3 :: 1.795 HD2 :: 3.252 HD3 :: 3.260 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 :: 124.447 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.D48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.41 D 0.27 L 0.09 F 0.07 C 0.07 Y 0.06 C Shift Assignments>> C :: 177.802 CA :: 53.027 CB :: 39.677 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 :: 8.244 HA :: 4.590 HB2 :: 2.666 HB3 :: 3.104 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 :: 114.297 Ave N Shift Values>> N :: 120.65(3.86) 1.G49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.85 C 0.07 L 0.04 A 0.01 C Shift Assignments>> C :: 175.103 CA :: 47.184 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.726 HA2 :: 3.849 HA3 :: 3.849 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.148 Ave N Shift Values>> N :: 109.67(3.87) 1.N50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.6 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 :: 175.950 CA :: 52.757 CB :: 38.201 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 :: 8.355 HA :: 4.638 HB2 :: 2.686 HB3 :: 3.434 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 :: 119.674 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G51 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> G 0.76 L 0.13 C 0.03 R 0.03 F 0.01 C Shift Assignments>> C :: 172.492 CA :: 45.034 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 10.604(S) HA2 :: 3.420 HA3 :: 4.036 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.680 Ave N Shift Values>> N :: 109.67(3.87) 1.F52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.6 G 0.24 C 0.14 C Shift Assignments>> C :: 174.798 CA :: 56.069 CB :: 43.748 CD1 :: 132.287 CD2 :: 132.288 CE1 :: 131.220 CE2 :: 131.220 CZ :: 129.682 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 :: 7.650 HA :: 5.113 HB2 :: 2.611 HB3 :: 2.611 HD1 :: 6.958 HD2 :: 6.965 HE1 :: 7.453 HE2 :: 7.453 HZ :: 7.349 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 :: 116.085 Ave N Shift Values>> N :: 120.45(4.18) 1.I53 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 :: 175.631 CA :: 60.999 CB :: 38.741 CG1 :: 26.829 CG2 :: 17.424 CD1 :: 15.128 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 :: 10.246 HA :: 4.678 HB :: 1.835 HG12 :: 1.218 HG13 :: 0.133 HG21 :: 0.871 HG22 :: 0.871 HG23 :: 0.871 HD11 :: 0.271 HD12 :: 0.271 HD13 :: 0.271 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 :: 127.451 Ave N Shift Values>> N :: 121.46(4.28) 1.S54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.82 T 0.17 C Shift Assignments>> C :: 175.242 CA :: 56.035 CB :: 66.800 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.997 HA :: 4.874 HB2 :: 4.006 HB3 :: 4.470 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 :: 123.910 Ave N Shift Values>> N :: 116.28(3.52) 1.K55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 K 0.38 R 0.07 C Shift Assignments>> C :: 178.337 CA :: 61.105 CB :: 32.230 CG :: 25.796 CD :: 28.953 CE :: 41.882 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 :: 9.411 HA :: 3.833 HB2 :: 1.872 HB3 :: 1.916 HG2 :: 1.389 HG3 :: 1.425 HD2 :: 1.757 HD3 :: 1.757 HE2 :: 2.956 HE3 :: 2.956 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 :: 121.549 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Q56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 Q 0.21 K 0.2 E 0.08 I 0.05 R 0.05 C Shift Assignments>> C :: 179.732 CA :: 59.340 CB :: 28.183 CG :: 34.223 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 :: 8.380 HA :: 4.115 HB2 :: 2.022 HB3 :: 2.109 HG2 :: 2.455 HG3 :: 2.455 HE21 :: 7.600 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 :: 117.231 NE2 :: 111.385 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.E57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 I 0.34 E 0.18 K 0.01 C Shift Assignments>> C :: 179.709 CA :: 59.311 CB :: 29.294 CG :: 37.925 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 :: 8.036 HA :: 3.995 HB2 :: 2.556 HB3 :: 2.556 HG2 :: 2.325 HG3 :: 2.325 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.718 Ave N Shift Values>> N :: 120.67(3.48) 1.L58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 L 0.43 K 0.09 C Shift Assignments>> C :: 178.793 CA :: 58.548 CB :: 41.715 CD1 :: 26.346 CD2 :: 23.798 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 :: 8.803 HA :: 4.099 HB2 :: 1.538 HB3 :: 2.029 HG :: 1.593 HD11 :: 0.835 HD12 :: 0.835 HD13 :: 0.835 HD21 :: 0.862 HD22 :: 0.862 HD23 :: 0.862 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 122.066 Ave N Shift Values>> N :: 121.86(3.9) 1.G59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.51 G 0.16 A 0.15 C 0.06 N 0.05 D 0.01 C Shift Assignments>> C :: 175.604 CA :: 48.466 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.429 HA2 :: 4.040 HA3 :: 3.657 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.377 Ave N Shift Values>> N :: 109.67(3.87) 1.T60 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 :: 176.850 CA :: 66.929 CB :: 68.832 CG2 :: 21.644 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 :: 8.209 HA :: 3.897 HB :: 4.228 HG21 :: 1.235 HG22 :: 1.235 HG23 :: 1.235 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 :: 118.926 Ave N Shift Values>> N :: 115.42(4.75) 1.A61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.47 M 0.42 C 0.04 I 0.03 V 0.01 C Shift Assignments>> C :: 180.280 CA :: 55.316 CB :: 18.893 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.441 HA :: 3.987 HB1 :: 1.266 HB2 :: 1.266 HB3 :: 1.266 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.853 Ave N Shift Values>> N :: 123.23(3.54) 1.M62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.75 Q 0.08 M 0.07 E 0.07 C Shift Assignments>> C :: 178.687 CA :: 60.307 CB :: 32.448 CG :: 34.173 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 :: 8.495 HA :: 4.035 HB2 :: 2.169 HB3 :: 2.225 HG2 :: 2.401 HG3 :: 2.879 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 :: 115.771 Ave N Shift Values>> N :: 120.09(3.57) 1.R63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 R 0.31 G 0.14 K 0.03 C Shift Assignments>> C :: 181.324 CA :: 59.302 CB :: 30.003 CG :: 28.500 CD :: 43.793 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 :: 8.289 HA :: 4.659 HB2 :: 1.962 HB3 :: 1.962 HG2 :: 1.938 HG3 :: 1.848 HD2 :: 3.306 HD3 :: 3.182 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 :: 119.355 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.S64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.970 CA :: 61.709 CB :: 62.951 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.093 HA :: 4.309 HB2 :: 4.007 HB3 :: 4.071 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 :: 117.896 Ave N Shift Values>> N :: 116.28(3.52) 1.L65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.54 C 0.26 R 0.09 A 0.04 G 0.03 C Shift Assignments>> C :: 176.362 CA :: 54.916 CB :: 42.793 CG :: 26.795 CD1 :: 22.904 CD2 :: 25.736 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 :: 7.454 HA :: 4.404 HB2 :: 1.830 HB3 :: 1.980 HG :: 1.829 HD11 :: 0.900 HD12 :: 0.900 HD13 :: 0.900 HD21 :: 0.895 HD22 :: 0.895 HD23 :: 0.895 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 :: 120.370 Ave N Shift Values>> N :: 121.86(3.9) 1.G66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 L 0.12 C 0.03 R 0.02 F 0.01 C Shift Assignments>> C :: 173.842 CA :: 45.127 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.686 HA2 :: 3.629 HA3 :: 4.228 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 104.949 Ave N Shift Values>> N :: 109.67(3.87) 1.Y67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.71 C 0.27 C Shift Assignments>> C :: 173.803 CA :: 57.398 CB :: 40.620 CD1 :: 132.696 CD2 :: 132.696 CE1 :: 118.015 CE2 :: 118.015 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 7.926 HA :: 4.609 HB2 :: 2.618 HB3 :: 2.876 HD1 :: 7.053 HD2 :: 7.053 HE1 :: 6.742 HE2 :: 6.742 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 :: 121.112 Ave N Shift Values>> N :: 120.52(4.2) 1.M68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.33 N 0.25 D 0.11 L 0.05 M 0.04 P 0.04 C 0.03 H 0.03 R 0.02 Q 0.02 K 0.01 F 0.01 C Shift Assignments>> C :: 173.306 CA :: 52.101 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 :: 8.343 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 :: 120.954 Ave N Shift Values>> N :: 120.09(3.57) 1.P69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.63 C 0.36 C Shift Assignments>> C :: 176.991 CA :: 62.282 CB :: 32.110 CG :: 27.460 CD :: 51.237 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 :: 4.724 HB2 :: 2.022 HB3 :: 2.022 HG2 :: 1.991 HG3 :: 1.991 HD2 :: 3.874 HD3 :: 3.628 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.N70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.6 D 0.19 C 0.07 L 0.04 F 0.04 Y 0.03 C Shift Assignments>> C :: 175.517 CA :: 51.519 CB :: 39.224 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 :: 8.883 HA :: 4.865 HB2 :: 2.874 HB3 :: 3.196 HD21 :: 6.873 HD22 :: 7.590 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 120.181 ND2 :: 112.898 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.E71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 E 0.29 I 0.22 K 0.04 Q 0.02 M 0.01 C Shift Assignments>> C :: 178.846 CA :: 60.308 CB :: 29.570 CG :: 36.294 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 :: 8.580 HA :: 3.930 HB2 :: 2.058 HB3 :: 2.058 HG2 :: 2.348 HG3 :: 2.348 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 :: 118.483 Ave N Shift Values>> N :: 120.67(3.48) 1.V72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.9 C 0.09 HN Overlap>> 1.I77 1.I77 C Shift Assignments>> C :: 178.074 CA :: 65.943 CB :: 31.589 CG1 :: 21.277 CG2 :: 22.221 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 :: 7.823 HA :: 3.780 HB :: 2.115 HG11 :: 0.931 HG12 :: 0.931 HG13 :: 0.931 HG21 :: 0.968 HG22 :: 0.968 HG23 :: 0.968 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 119.427 Ave N Shift Values>> N :: 121.14(4.54) 1.E73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 E 0.3 I 0.2 K 0.02 M 0.01 C Shift Assignments>> C :: 178.999 CA :: 59.341 CB :: 29.890 CG :: 37.243 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 :: 8.039 HA :: 3.887 HB2 :: 1.858 HB3 :: 2.253 HG2 :: 2.220 HG3 :: 2.434 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 :: 120.005 Ave N Shift Values>> N :: 120.67(3.48) 1.L74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.52 C 0.4 R 0.05 G 0.01 C Shift Assignments>> C :: 178.167 CA :: 57.902 CB :: 42.337 CG :: 26.783 CD1 :: 23.737 CD2 :: 25.354 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 :: 7.887 HA :: 3.965 HB2 :: 1.379 HB3 :: 1.903 HG :: 1.775 HD11 :: 0.806 HD12 :: 0.806 HD13 :: 0.806 HD21 :: 0.873 HD22 :: 0.873 HD23 :: 0.873 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 :: 116.496 Ave N Shift Values>> N :: 121.86(3.9) 1.E75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 E 0.33 I 0.16 K 0.08 Q 0.04 M 0.01 C Shift Assignments>> C :: 178.733 CA :: 59.316 CB :: 29.223 CG :: 36.130 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 :: 7.641 HA :: 3.970 HB2 :: 2.152 HB3 :: 2.152 HG2 :: 2.277 HG3 :: 2.388 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 117.709 Ave N Shift Values>> N :: 120.67(3.48) 1.V76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.91 C 0.08 C Shift Assignments>> C :: 178.493 CA :: 66.518 CB :: 31.631 CG1 :: 21.410 CG2 :: 22.822 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 :: 8.025 HA :: 3.635 HB :: 2.196 HG11 :: 0.911 HG12 :: 0.911 HG13 :: 0.911 HG21 :: 1.066 HG22 :: 1.066 HG23 :: 1.066 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 119.366 Ave N Shift Values>> N :: 121.14(4.54) 1.I77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.89 C 0.1 HN Overlap>> 1.V72 1.V72 C Shift Assignments>> C :: 177.684 CA :: 65.857 CB :: 37.932 CG1 :: 29.454 CG2 :: 18.178 CD1 :: 13.814 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 :: 7.798 HA :: 3.491 HB :: 1.868 HG12 :: 1.883 HG13 :: 1.883 HG21 :: 0.779 HG22 :: 0.779 HG23 :: 0.779 HD11 :: 0.782 HD12 :: 0.782 HD13 :: 0.782 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 119.508 Ave N Shift Values>> N :: 121.46(4.28) 1.I78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.74 C 0.25 C Shift Assignments>> C :: 177.460 CA :: 64.336 CB :: 36.635 CG1 :: 29.060 CG2 :: 17.106 CD1 :: 11.283 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 :: 7.903 HA :: 3.484 HB :: 1.959 HG12 :: 1.287 HG13 :: 1.430 HG21 :: 0.800 HG22 :: 0.800 HG23 :: 0.800 HD11 :: 0.692 HD12 :: 0.692 HD13 :: 0.692 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 :: 117.840 Ave N Shift Values>> N :: 121.46(4.28) 1.Q79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 Q 0.23 K 0.21 E 0.09 R 0.05 I 0.04 HN Overlap>> 1.N20 1.N20 C Shift Assignments>> C :: 178.447 CA :: 58.952 CB :: 28.208 CG :: 34.310 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 :: 8.260 HA :: 4.044 HB2 :: 2.152 HB3 :: 2.153 HG2 :: 2.446 HG3 :: 2.601 HE21 :: 7.600 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 :: 117.508 NE2 :: 111.387 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.R80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 R 0.41 K 0.13 G 0.01 C Shift Assignments>> C :: 177.386 CA :: 57.603 CB :: 29.997 CG :: 27.332 CD :: 42.324 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 :: 7.694 HA :: 4.101 HB2 :: 1.931 HB3 :: 1.931 HG2 :: 1.696 HG3 :: 1.696 HD2 :: 3.180 HD3 :: 3.091 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 :: 116.671 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.L81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.48 C 0.25 L 0.24 R 0.01 C Shift Assignments>> C :: 176.855 CA :: 55.475 CB :: 44.925 CD1 :: 26.108 CD2 :: 26.108 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 :: 7.426 HA :: 4.310 HB2 :: 1.434 HB3 :: 1.435 HG :: 1.806 HD11 :: 0.765 HD12 :: 0.765 HD13 :: 0.765 HD21 :: 0.766 HD22 :: 0.766 HD23 :: 0.766 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 :: 117.108 Ave N Shift Values>> N :: 121.86(3.9) 1.D82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.32 L 0.18 N 0.15 F 0.11 Y 0.09 C 0.06 K 0.05 C Shift Assignments>> C :: 176.387 CA :: 54.386 CB :: 40.649 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 :: 8.102 HA :: 4.506 HB2 :: 2.408 HB3 :: 2.835 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 :: 116.730 Ave N Shift Values>> N :: 120.65(3.86) 1.M83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 M 0.36 Q 0.13 E 0.1 C Shift Assignments>> C :: 177.552 CA :: 57.062 CB :: 34.343 CG :: 32.370 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 :: 8.606 HA :: 4.418 HB2 :: 2.142 HB3 :: 2.188 HG2 :: 2.601 HG3 :: 2.793 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 :: 126.897 Ave N Shift Values>> N :: 120.09(3.57) 1.D84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.34 N 0.27 L 0.14 F 0.07 Y 0.06 C 0.06 K 0.02 C Shift Assignments>> C :: 178.169 CA :: 53.301 CB :: 40.383 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 :: 8.375 HA :: 4.654 HB2 :: 2.677 HB3 :: 3.058 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 :: 116.512 Ave N Shift Values>> N :: 120.65(3.86) 1.G85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 C 0.08 L 0.04 A 0.02 P 0.01 C Shift Assignments>> C :: 175.234 CA :: 47.376 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.668 HA2 :: 3.833 HA3 :: 3.961 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.932 Ave N Shift Values>> N :: 109.67(3.87) 1.D86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.33 N 0.27 L 0.14 F 0.08 Y 0.07 C 0.06 K 0.01 C Shift Assignments>> C :: 177.714 CA :: 53.563 CB :: 40.230 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 :: 8.371 HA :: 4.488 HB2 :: 2.492 HB3 :: 2.913 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 120.761 Ave N Shift Values>> N :: 120.65(3.86) 1.G87 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 :: 172.835 CA :: 45.909 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 10.190 HA2 :: 3.427 HA3 :: 4.025 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.859 Ave N Shift Values>> N :: 109.67(3.87) 1.Q88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.57 C 0.3 Q 0.1 C Shift Assignments>> C :: 174.918 CA :: 53.080 CB :: 32.559 CG :: 33.373 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 :: 7.986 HA :: 4.916 HB2 :: 1.786 HB3 :: 1.989 HG2 :: 1.924 HG3 :: 1.987 HE21 :: 5.817 HE22 :: 6.455 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 115.726 NE2 :: 108.951 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.V89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.58 C 0.41 C Shift Assignments>> C :: 175.782 CA :: 61.428 CB :: 34.135 CG1 :: 22.036 CG2 :: 22.021 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 :: 8.970 HA :: 5.269 HB :: 2.218 HG11 :: 0.843 HG12 :: 0.843 HG13 :: 0.843 HG21 :: 1.238 HG22 :: 1.238 HG23 :: 1.238 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 :: 124.457 Ave N Shift Values>> N :: 121.14(4.54) 1.D90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.37 L 0.23 N 0.14 K 0.08 C 0.05 F 0.04 R 0.03 Y 0.02 C Shift Assignments>> C :: 176.157 CA :: 52.050 CB :: 41.695 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 :: 9.517 HA :: 5.387 HB2 :: 3.003 HB3 :: 3.049 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 :: 129.744 Ave N Shift Values>> N :: 120.65(3.86) 1.F91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.73 C 0.26 C Shift Assignments>> C :: 176.180 CA :: 62.287 CB :: 38.850 CD1 :: 131.629 CD2 :: 131.629 CE1 :: 130.568 CE2 :: 130.568 CZ :: 128.641 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 :: 8.488 HA :: 3.478 HB2 :: 2.103 HB3 :: 2.488 HD1 :: 6.540 HD2 :: 6.540 HE1 :: 7.068 HE2 :: 7.068 HZ :: 6.975 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 :: 118.749 Ave N Shift Values>> N :: 120.45(4.18) 1.E92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 I 0.36 E 0.22 K 0.02 C Shift Assignments>> C :: 179.940 CA :: 60.007 CB :: 28.833 CG :: 37.027 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 :: 7.952 HA :: 3.699 HB2 :: 2.009 HB3 :: 2.112 HG2 :: 2.282 HG3 :: 2.282 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 117.468 Ave N Shift Values>> N :: 120.67(3.48) 1.E93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 I 0.27 E 0.21 K 0.01 C Shift Assignments>> C :: 178.502 CA :: 58.941 CB :: 29.603 CG :: 37.925 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 :: 8.510 HA :: 3.996 HB2 :: 2.575 HB3 :: 2.575 HG2 :: 2.325 HG3 :: 2.325 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.140 Ave N Shift Values>> N :: 120.67(3.48) 1.F94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.49 Y 0.37 C 0.13 C Shift Assignments>> C :: 176.388 CA :: 61.673 CB :: 40.862 CD1 :: 131.876 CD2 :: 131.876 CE1 :: 130.984 CE2 :: 130.984 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 :: 8.576 HA :: 3.958 HB2 :: 3.150 HB3 :: 3.256 HD1 :: 6.917 HD2 :: 6.905 HE1 :: 7.110 HE2 :: 7.104 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 :: 122.340 Ave N Shift Values>> N :: 120.45(4.18) 1.V95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.87 C 0.12 C Shift Assignments>> C :: 178.018 CA :: 65.595 CB :: 31.342 CG1 :: 22.779 CG2 :: 21.663 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 :: 8.176 HA :: 3.321 HB :: 1.744 HG11 :: 0.528 HG12 :: 0.528 HG13 :: 0.528 HG21 :: 0.645 HG22 :: 0.645 HG23 :: 0.645 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 :: 114.536 Ave N Shift Values>> N :: 121.14(4.54) 1.T96 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 :: 176.095 CA :: 65.976 CB :: 68.921 CG2 :: 21.465 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 :: 7.563 HA :: 3.899 HB :: 4.254 HG21 :: 1.289 HG22 :: 1.289 HG23 :: 1.289 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 :: 114.915 Ave N Shift Values>> N :: 115.42(4.75) 1.L97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.59 C 0.36 R 0.03 G 0.01 C Shift Assignments>> C :: 177.225 CA :: 56.945 CB :: 42.154 CG :: 27.045 CD1 :: 24.860 CD2 :: 24.322 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 :: 7.506 HA :: 4.036 HB2 :: 1.426 HB3 :: 1.544 HG :: 1.588 HD11 :: 0.657 HD12 :: 0.657 HD13 :: 0.657 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 :: 120.919 Ave N Shift Values>> N :: 121.86(3.9) 1.L98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.62 C 0.28 R 0.06 A 0.02 C Shift Assignments>> C :: 177.054 CA :: 55.257 CB :: 42.099 CG :: 27.225 CD1 :: 25.442 CD2 :: 23.325 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 :: 7.357 HA :: 4.157 HB2 :: 1.504 HB3 :: 1.504 HG :: 1.418 HD11 :: 0.560 HD12 :: 0.560 HD13 :: 0.560 HD21 :: 0.663 HD22 :: 0.663 HD23 :: 0.663 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 :: 116.105 Ave N Shift Values>> N :: 121.86(3.9) 1.G99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.73 L 0.14 R 0.03 C 0.03 F 0.01 D 0.01 C Shift Assignments>> C :: 170.687 CA :: 44.970 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.654 HA2 :: 3.880 HA3 :: 4.094 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.039 Ave N Shift Values>> N :: 109.67(3.87) 1.P100 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.CA1 Overall Status: Residue type CA not supported. ########################################################################### Overall Results: #Consistent: 98 #Clerical: 0 #Suspicious: 2 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 86 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 14 Shift Relative Order (SRO) Results: #Consistent: 100 #Suspicious: 0 C Shift Results: #Consistent: 377 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 588 #Duplicate: 0 #Unknown: 0 #Suspicious: 2 #Anomalous: 0 N Shift Results: #Consistent: 88 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.D46 HB2 = 1.416(S), Expected = 2.72, Std = 0.2600, ChiSquare = 5.2927e-07 1.G51 H = 10.604(S), Expected = 8.33, Std = 0.6500, ChiSquare = 4.6795e-04