Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> H 0.54 C 0.45 C Shift Assignments>> C :: 172.115 CA :: 56.577 CB :: 30.378 CD2 :: 119.984 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> HA :: 4.679 HB2 :: 3.208 HB3 :: 3.120 HD2 :: 7.127 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) 1.M4 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 0.02 C Shift Assignments>> C :: 173.027 CA :: 56.166 CB :: 33.344 CG :: 32.490 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 :: 8.362 HA :: 4.426 HB2 :: 2.050 HB3 :: 1.979 HG2 :: 2.529 HG3 :: 2.472 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 :: 121.696 Ave N Shift Values>> N :: 120.09(3.57) 1.L5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.42 K 0.24 C 0.23 R 0.07 G 0.01 HN Overlap>> 1.K79 1.K79 C Shift Assignments>> C :: 174.218 CA :: 55.677 CB :: 42.629 CG :: 27.513 CD1 :: 25.174 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 :: 8.305 HA :: 4.300 HB2 :: 1.585 HB3 :: 1.501 HG :: 1.550 HD11 :: 0.912 HD12 :: 0.912 HD13 :: 0.912 HD21 :: 0.855 HD22 :: 0.855 HD23 :: 0.855 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 123.065 Ave N Shift Values>> N :: 121.86(3.9) 1.E6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 E 0.37 M 0.15 I 0.01 C Shift Assignments>> C :: 173.650 CA :: 56.910 CB :: 31.341 CG :: 36.982 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 :: 8.332 HA :: 4.369 HB2 :: 1.956 HB3 :: 1.956 HG2 :: 2.276 HG3 :: 2.240 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 :: 121.868 Ave N Shift Values>> N :: 120.67(3.48) 1.K7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 K 0.49 C Shift Assignments>> C :: 172.377 CA :: 56.832 CB :: 33.022 CG :: 25.685 CD :: 29.877 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 :: 8.623 HA :: 4.379 HB2 :: 1.859 HB3 :: 1.769 HG2 :: 1.466 HG3 :: 1.341 HD2 :: 1.658 HD3 :: 1.658 HE2 :: 2.978 HE3 :: 2.978 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 120.872 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.H8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.6 C 0.39 C Shift Assignments>> C :: 170.346 CA :: 55.415 CB :: 30.000 CD2 :: 119.938 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.579 HA :: 4.727 HB2 :: 3.253 HB3 :: 2.969 HD2 :: 7.038 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 116.616 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.K9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.43 C 0.41 K 0.14 G 0.01 C Shift Assignments>> C :: 172.014 CA :: 55.510 CB :: 36.229 CG :: 25.969 CD :: 30.304 CE :: 42.348 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 :: 7.983 HA :: 5.393 HB2 :: 1.858 HB3 :: 1.585 HG2 :: 1.158 HG3 :: 1.158 HD2 :: 1.539 HD3 :: 1.539 HE2 :: 2.735 HE3 :: 2.735 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 120.720 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.56 C 0.32 L 0.1 C Shift Assignments>> C :: 173.105 CA :: 53.919 CB :: 46.088 CG :: 28.290 CD1 :: 26.255 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 9.534 HA :: 5.155 HB2 :: 1.708 HB3 :: 1.451 HG :: 1.747 HD11 :: 0.994 HD12 :: 0.994 HD13 :: 0.994 HD21 :: 0.871 HD22 :: 0.871 HD23 :: 0.871 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 :: 121.277 Ave N Shift Values>> N :: 121.86(3.9) 1.F11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.48 Y 0.35 C 0.13 G 0.01 C Shift Assignments>> C :: 171.497 CA :: 56.134 CB :: 42.247 CD1 :: 131.870 CE1 :: 130.941 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 9.291 HA :: 5.251 HB2 :: 3.010 HB3 :: 2.894 HD1 :: 6.807 HD2 :: 6.807 HE1 :: 7.092 HE2 :: 7.092 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 :: 121.643 Ave N Shift Values>> N :: 120.45(4.18) 1.I12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.56 C 0.43 C Shift Assignments>> C :: 170.594 CA :: 60.399 CB :: 40.873 CG1 :: 28.155 CG2 :: 17.967 CD1 :: 14.742 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 :: 8.899 HA :: 4.807 HB :: 1.440 HG12 :: 1.507 HG13 :: 0.946 HG21 :: 0.759 HG22 :: 0.759 HG23 :: 0.759 HD11 :: 0.659 HD12 :: 0.659 HD13 :: 0.659 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 128.538 Ave N Shift Values>> N :: 121.46(4.28) 1.S13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.59 T 0.4 C Shift Assignments>> C :: 170.791 CA :: 56.661 CB :: 67.201 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.102 HA :: 5.162 HB2 :: 3.765 HB3 :: 3.380 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 :: 118.691 Ave N Shift Values>> N :: 116.28(3.52) 1.G14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.07 C 0.03 C Shift Assignments>> C :: 172.655 CA :: 45.964 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.983 HA2 :: 4.353 HA3 :: 3.720 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.153 Ave N Shift Values>> N :: 109.67(3.87) 1.L15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 K 0.19 C 0.18 R 0.05 C Shift Assignments>> C :: 172.242 CA :: 53.851 CB :: 42.106 CG :: 27.304 CD1 :: 25.592 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 :: 8.277 HA :: 3.957 HB2 :: 1.255 HB3 :: 1.193 HG :: 1.339 HD11 :: 0.826 HD12 :: 0.826 HD13 :: 0.826 HD21 :: 0.566 HD22 :: 0.566 HD23 :: 0.566 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 119.317 Ave N Shift Values>> N :: 121.86(3.9) 1.P16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.68 C 0.31 C Shift Assignments>> C :: 175.975 CA :: 62.804 CB :: 31.685 CG :: 28.254 CD :: 49.922 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 :: 4.410 HB2 :: 2.277 HB3 :: 1.958 HG2 :: 2.179 HG3 :: 1.878 HD2 :: 3.633 HD3 :: 3.348 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.F17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.4 C 0.29 F 0.29 C Shift Assignments>> C :: 173.608 CA :: 59.334 CB :: 37.918 CD1 :: 130.721 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 :: 8.770 HA :: 4.335 HB2 :: 3.237 HB3 :: 3.094 HD1 :: 7.174 HD2 :: 7.174 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 124.223 Ave N Shift Values>> N :: 120.45(4.18) 1.S18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 171.972 CA :: 58.308 CB :: 63.809 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.757 HA :: 4.260 HB2 :: 4.062 HB3 :: 3.778 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 :: 109.816 Ave N Shift Values>> N :: 116.28(3.52) 1.C19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.34 C 0.23 R 0.1 K 0.06 Q 0.06 E 0.05 P 0.04 H 0.04 L 0.02 C Shift Assignments>> C :: 171.511 CA :: 60.349 CB :: 27.769 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.367 HA :: 4.591 HB2 :: 2.985 HB3 :: 2.394 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 :: 122.862 Ave N Shift Values>> N :: 120.17(4.64) 1.T20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 172.483 CA :: 60.884 CB :: 72.544 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 :: 8.678 HA :: 4.767 HB :: 4.584 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 :: 120.663 Ave N Shift Values>> N :: 115.42(4.75) 1.K21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 K 0.21 R 0.19 G 0.03 C Shift Assignments>> C :: 174.967 CA :: 60.880 CB :: 32.864 CG :: 25.638 CD :: 30.271 CE :: 42.727 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 :: 9.143 HA :: 3.699 HB2 :: 1.916 HB3 :: 1.750 HG2 :: 1.364 HG3 :: 1.364 HD2 :: 1.712 HD3 :: 1.712 HE2 :: 3.038 HE3 :: 3.038 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 :: 121.966 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.58 C 0.36 E 0.05 C Shift Assignments>> C :: 176.891 CA :: 61.426 CB :: 28.999 CG :: 38.035 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 :: 8.986 HA :: 4.042 HB2 :: 2.096 HB3 :: 1.939 HG2 :: 2.547 HG3 :: 2.283 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 :: 117.860 Ave N Shift Values>> N :: 120.67(3.48) 1.E23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 E 0.28 I 0.11 M 0.04 C Shift Assignments>> C :: 176.837 CA :: 59.391 CB :: 30.900 CG :: 37.400 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 7.830 HA :: 4.032 HB2 :: 2.341 HB3 :: 1.912 HG2 :: 2.289 HG3 :: 2.289 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 :: 120.430 Ave N Shift Values>> N :: 120.67(3.48) 1.L24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.46 C 0.39 K 0.11 G 0.01 C Shift Assignments>> C :: 175.977 CA :: 57.336 CB :: 42.227 CD1 :: 26.644 CD2 :: 23.484 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 :: 7.912 HA :: 4.111 HB2 :: 1.783 HB3 :: 1.344 HG :: 1.575 HD11 :: 0.762 HD12 :: 0.762 HD13 :: 0.762 HD21 :: 0.635 HD22 :: 0.635 HD23 :: 0.635 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 119.896 Ave N Shift Values>> N :: 121.86(3.9) 1.E25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.47 I 0.41 E 0.1 C Shift Assignments>> C :: 174.959 CA :: 61.477 CB :: 30.120 CG :: 37.625 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 :: 9.038 HA :: 3.485 HB2 :: 2.199 HB3 :: 2.061 HG2 :: 2.156 HG3 :: 2.156 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 :: 122.031 Ave N Shift Values>> N :: 120.67(3.48) 1.E26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 E 0.33 I 0.17 K 0.04 Q 0.02 M 0.02 C Shift Assignments>> C :: 175.978 CA :: 59.952 CB :: 29.892 CG :: 36.322 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 :: 7.539 HA :: 3.883 HB2 :: 2.106 HB3 :: 2.106 HG2 :: 2.328 HG3 :: 2.315 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 116.871 Ave N Shift Values>> N :: 120.67(3.48) 1.I27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.85 C 0.14 C Shift Assignments>> C :: 176.007 CA :: 65.374 CB :: 39.736 CG1 :: 29.603 CG2 :: 17.390 CD1 :: 14.327 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 :: 7.198 HA :: 3.764 HB :: 1.984 HG12 :: 1.856 HG13 :: 1.134 HG21 :: 1.029 HG22 :: 1.029 HG23 :: 1.029 HD11 :: 0.865 HD12 :: 0.865 HD13 :: 0.865 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 :: 118.579 Ave N Shift Values>> N :: 121.46(4.28) 1.C28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.44 P 0.42 C 0.1 V 0.02 C Shift Assignments>> C :: 176.392 CA :: 64.569 CB :: 28.073 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.372 HA :: 4.238 HB2 :: 2.893 HB3 :: 2.685 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 :: 115.453 Ave N Shift Values>> N :: 120.17(4.64) 1.K29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.43 K 0.29 R 0.25 G 0.01 HN Overlap>> 1.V53 1.V53 C Shift Assignments>> C :: 173.471 CA :: 58.866 CB :: 32.505 CG :: 25.754 CD :: 30.212 CE :: 42.514 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 :: 8.658 HA :: 4.641 HB2 :: 1.987 HB3 :: 1.926 HG2 :: 1.709 HG3 :: 1.515 HD2 :: 1.653 HD3 :: 1.653 HE2 :: 2.952 HE3 :: 2.893 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 :: 121.513 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.6 M 0.34 C 0.02 I 0.01 C Shift Assignments>> C :: 175.772 CA :: 54.383 CB :: 18.632 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 6.916 HA :: 3.990 HB1 :: 0.925 HB2 :: 0.925 HB3 :: 0.925 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.159 Ave N Shift Values>> N :: 123.23(3.54) 1.H31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 H 0.45 C Shift Assignments>> C :: 171.423 CA :: 55.597 CB :: 32.678 CD2 :: 118.797 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 6.908 HA :: 4.740 HB2 :: 3.108 HB3 :: 2.605 HD2 :: 7.110 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 111.791 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.G32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 L 0.11 C 0.03 R 0.02 F 0.01 C Shift Assignments>> C :: 168.187 CA :: 45.170 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.295 HA2 :: 4.094 HA3 :: 3.919 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 103.854 Ave N Shift Values>> N :: 109.67(3.87) 1.T33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.94 C 0.05 C Shift Assignments>> C :: 170.282 CA :: 63.039 CB :: 70.159 CG2 :: 20.847 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 :: 7.855 HA :: 4.294 HB :: 4.148 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 115.830 Ave N Shift Values>> N :: 115.42(4.75) 1.V34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.65 C 0.34 C Shift Assignments>> C :: 173.427 CA :: 62.865 CB :: 32.153 CG1 :: 22.773 CG2 :: 22.809 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 :: 8.721 HA :: 3.552 HB :: 1.914 HG11 :: 0.596 HG12 :: 0.596 HG13 :: 0.596 HG21 :: 0.533 HG22 :: 0.533 HG23 :: 0.533 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 :: 129.073 Ave N Shift Values>> N :: 121.14(4.54) 1.K35 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> K 0.44 C 0.4 R 0.14 C Shift Assignments>> C :: 173.592 CA :: 56.692 CB :: 32.980 CG :: 24.272 CD :: 28.658 CE :: 42.015 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 :: 9.007 HA :: 4.211 HB2 :: 1.682 HB3 :: 1.331 HG2 :: 1.408 HG3 :: 1.289 HE2 :: 1.610(S) HE3 :: 1.610(S) 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 :: 129.415 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) SRO Rule Breaks>> (HE2 > HB2 : 0.9970) (HE3 > HB2 : 0.9970) 1.D36 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.58 L 0.24 R 0.05 C 0.04 D 0.02 F 0.01 C Shift Assignments>> C :: 170.244(S) CA :: 54.843 CB :: 44.991 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 :: 7.483 HA :: 4.658 HB2 :: 2.710 HB3 :: 2.366 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 :: 115.548 Ave N Shift Values>> N :: 120.65(3.86) 1.L37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.55 C 0.31 L 0.11 R 0.01 C Shift Assignments>> C :: 171.687 CA :: 56.287 CB :: 45.307 CD1 :: 27.063 CD2 :: 25.932 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 :: 8.044 HA :: 5.003 HB2 :: 1.563 HB3 :: 1.515 HD11 :: 0.771 HD12 :: 0.771 HD13 :: 0.771 HD21 :: 0.782 HD22 :: 0.782 HD23 :: 0.782 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 :: 126.316 Ave N Shift Values>> N :: 121.86(3.9) 1.R38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 R 0.27 G 0.2 K 0.05 C Shift Assignments>> C :: 171.710 CA :: 55.127 CB :: 33.928 CG :: 27.582 CD :: 43.881 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 :: 8.945 HA :: 4.723 HB2 :: 1.860 HB3 :: 1.753 HG2 :: 1.572 HG3 :: 1.572 HD2 :: 3.208 HD3 :: 3.208 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 :: 123.977 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.L39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.39 C 0.3 R 0.27 G 0.02 C Shift Assignments>> C :: 174.048 CA :: 54.933 CB :: 42.558 CG :: 28.611 CD1 :: 25.809 CD2 :: 24.656 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 :: 8.857 HA :: 4.706 HB2 :: 1.608 HB3 :: 1.565 HG :: 1.529 HD11 :: 0.851 HD12 :: 0.851 HD13 :: 0.851 HD21 :: 0.745 HD22 :: 0.745 HD23 :: 0.745 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 124.861 Ave N Shift Values>> N :: 121.86(3.9) 1.V40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.77 C 0.22 C Shift Assignments>> C :: 173.141 CA :: 63.559 CB :: 32.971 CG1 :: 21.921 CG2 :: 21.871 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 :: 8.180 HA :: 4.165 HB :: 1.924 HG11 :: 1.048 HG12 :: 1.048 HG13 :: 1.048 HG21 :: 1.027 HG22 :: 1.027 HG23 :: 1.027 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 :: 124.772 Ave N Shift Values>> N :: 121.14(4.54) 1.T41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 172.101 CA :: 60.272 CB :: 72.326 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 :: 8.467 HA :: 4.977 HB :: 3.986 HG21 :: 0.981 HG22 :: 0.981 HG23 :: 0.981 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 :: 118.445 Ave N Shift Values>> N :: 115.42(4.75) 1.N42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.55 D 0.22 C 0.07 L 0.05 F 0.04 Y 0.04 C Shift Assignments>> C :: 174.728 CA :: 51.960 CB :: 39.361 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 :: 8.701 HA :: 4.883 HB2 :: 3.693 HB3 :: 2.783 HD21 :: 7.811 HD22 :: 6.889 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 :: 119.111 ND2 :: 111.777 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.R43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.45 R 0.39 G 0.12 K 0.01 C Shift Assignments>> C :: 174.042 CA :: 59.158 CB :: 30.275 CG :: 27.449 CD :: 43.807 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 :: 4.137 HB2 :: 1.900 HB3 :: 1.900 HG2 :: 1.708 HG3 :: 1.708 HD2 :: 3.215 HD3 :: 3.215 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.A44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.88 M 0.08 C 0.01 C Shift Assignments>> C :: 174.894 CA :: 52.418 CB :: 19.296 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.625 HA :: 4.440 HB1 :: 1.432 HB2 :: 1.432 HB3 :: 1.432 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.160 Ave N Shift Values>> N :: 123.23(3.54) 1.G45 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 :: 171.351 CA :: 45.721 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.199 HA2 :: 4.241 HA3 :: 3.691 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.296 Ave N Shift Values>> N :: 109.67(3.87) 1.K46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.63 C 0.35 HN Overlap>> 1.A64 1.A64 C Shift Assignments>> C :: 171.593 CA :: 53.743 CB :: 32.502 CG :: 25.173 CD :: 29.064 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 :: 8.031 HA :: 4.686 HB2 :: 1.836 HB3 :: 1.669 HG2 :: 1.359 HG3 :: 1.473 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 :: 121.706 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.P47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.61 C 0.38 C Shift Assignments>> C :: 173.846 CA :: 64.290 CB :: 33.435 CG :: 28.384 CD :: 51.462 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 :: 4.399 HB2 :: 2.481 HB3 :: 1.855 HG2 :: 2.106 HG3 :: 1.981 HD2 :: 3.973 HD3 :: 3.583 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.K48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 K 0.32 R 0.3 G 0.01 C Shift Assignments>> C :: 174.217 CA :: 56.343 CB :: 34.592 CG :: 25.955 CD :: 29.830 CE :: 42.313 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 :: 8.249 HA :: 4.439 HB2 :: 1.919 HB3 :: 1.508 HG2 :: 1.432 HG3 :: 1.432 HD2 :: 1.595 HD3 :: 1.595 HE2 :: 2.930 HE3 :: 2.930 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 :: 117.383 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 C 0.05 L 0.05 C Shift Assignments>> C :: 169.489 CA :: 46.929 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.656 HA2 :: 4.241 HA3 :: 3.857 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.273 Ave N Shift Values>> N :: 109.67(3.87) 1.L50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.65 L 0.18 C 0.15 A 0.01 C Shift Assignments>> C :: 173.883 CA :: 52.663 CB :: 45.840 CG :: 27.557 CD1 :: 24.450 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 :: 6.958 HA :: 5.521 HB2 :: 1.556 HB3 :: 1.527 HG :: 1.563 HD11 :: 1.028 HD12 :: 1.028 HD13 :: 1.028 HD21 :: 0.972 HD22 :: 0.972 HD23 :: 0.972 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 :: 117.028 Ave N Shift Values>> N :: 121.86(3.9) 1.A51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.5 K 0.16 C 0.16 P 0.07 R 0.04 Q 0.01 H 0.01 A 0.01 C Shift Assignments>> C :: 171.514 CA :: 51.916 CB :: 24.922 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.982 HA :: 5.165 HB1 :: 1.088 HB2 :: 1.088 HB3 :: 1.088 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.331 Ave N Shift Values>> N :: 123.23(3.54) 1.Y52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.67 C 0.24 G 0.07 C Shift Assignments>> C :: 172.716 CA :: 57.279 CB :: 42.860 CD1 :: 132.910 CE1 :: 118.139 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.684 HA :: 5.691 HB2 :: 2.935 HB3 :: 2.670 HD1 :: 6.985 HD2 :: 6.985 HE1 :: 6.699 HE2 :: 6.699 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 :: 116.540 Ave N Shift Values>> N :: 120.52(4.2) 1.V53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.64 V 0.35 HN Overlap>> 1.K29 1.K29 C Shift Assignments>> C :: 170.114 CA :: 60.974 CB :: 36.352 CG1 :: 21.898 CG2 :: 21.996 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 :: 8.736 HA :: 4.708 HB :: 1.853 HG11 :: 0.816 HG12 :: 0.816 HG13 :: 0.816 HG21 :: 0.741 HG22 :: 0.741 HG23 :: 0.741 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 121.504 Ave N Shift Values>> N :: 121.14(4.54) 1.E54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.63 M 0.2 E 0.15 C Shift Assignments>> C :: 172.831 CA :: 55.374 CB :: 33.286 CG :: 37.014 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 :: 8.893 HA :: 5.012 HB2 :: 1.948 HB3 :: 1.812 HG2 :: 2.183 HG3 :: 2.183 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 127.513 Ave N Shift Values>> N :: 120.67(3.48) 1.Y55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.67 C 0.28 G 0.03 C Shift Assignments>> C :: 173.592 CA :: 59.116 CB :: 42.468 CD1 :: 131.972 CE1 :: 117.530 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.802 HA :: 3.760 HB2 :: 2.808 HB3 :: 2.808 HD1 :: 6.895 HD2 :: 6.895 HE1 :: 6.419 HE2 :: 6.419 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 :: 125.296 Ave N Shift Values>> N :: 120.52(4.2) 1.E56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.6 E 0.26 M 0.07 I 0.05 C Shift Assignments>> C :: 173.037 CA :: 59.527 CB :: 31.637 CG :: 37.235 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 :: 8.094 HA :: 4.041 HB2 :: 2.241 HB3 :: 2.139 HG2 :: 2.335 HG3 :: 2.335 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 :: 118.017 Ave N Shift Values>> N :: 120.67(3.48) 1.N57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.38 N 0.2 L 0.19 K 0.05 C 0.05 F 0.05 Y 0.03 R 0.01 C Shift Assignments>> C :: 171.764 CA :: 52.181 CB :: 41.243 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 7.343 HA :: 4.397 HB2 :: 3.105 HB3 :: 2.865 HD21 :: 7.659 HD22 :: 6.899 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 :: 108.128 ND2 :: 113.680 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.E58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.43 E 0.36 I 0.1 M 0.04 K 0.02 Q 0.01 C Shift Assignments>> C :: 175.286 CA :: 59.214 CB :: 30.455 CG :: 36.727 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 :: 8.821 HA :: 4.131 HB2 :: 2.132 HB3 :: 2.027 HG2 :: 2.472 HG3 :: 2.266 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 :: 118.392 Ave N Shift Values>> N :: 120.67(3.48) 1.S59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.712 CA :: 62.023 CB :: 62.892 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.329 HA :: 4.215 HB2 :: 3.932 HB3 :: 3.932 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 :: 118.504 Ave N Shift Values>> N :: 116.28(3.52) 1.Q60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 Q 0.22 K 0.21 E 0.14 I 0.04 R 0.03 C Shift Assignments>> C :: 174.199 CA :: 58.719 CB :: 28.612 CG :: 34.528 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 :: 8.102 HA :: 3.911 HB2 :: 2.053 HB3 :: 1.771 HG2 :: 2.855 HG3 :: 2.732 HE21 :: 7.435 HE22 :: 7.275 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 121.895 NE2 :: 109.604 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.A61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.53 A 0.34 I 0.05 C 0.04 V 0.01 C Shift Assignments>> C :: 175.861 CA :: 55.725 CB :: 18.551 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.033 HA :: 3.619 HB1 :: 1.500 HB2 :: 1.500 HB3 :: 1.500 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 118.560 Ave N Shift Values>> N :: 123.23(3.54) 1.S62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.487 CA :: 62.337 CB :: 63.303 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.393 HA :: 4.054 HB2 :: 3.946 HB3 :: 3.946 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 111.672 Ave N Shift Values>> N :: 116.28(3.52) 1.Q63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 Q 0.23 K 0.23 E 0.1 I 0.04 R 0.03 M 0.01 C Shift Assignments>> C :: 174.510 CA :: 59.163 CB :: 28.690 CG :: 34.248 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 :: 7.690 HA :: 4.016 HB2 :: 2.241 HB3 :: 2.152 HG2 :: 2.538 HG3 :: 2.393 HE21 :: 7.918 HE22 :: 6.855 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 :: 122.360 NE2 :: 112.544 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.A64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.44 M 0.3 C 0.09 V 0.05 L 0.04 I 0.03 T 0.01 HN Overlap>> 1.K46 1.K46 C Shift Assignments>> C :: 176.890 CA :: 55.886 CB :: 19.710 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.959 HA :: 3.119 HB1 :: 1.327 HB2 :: 1.327 HB3 :: 1.327 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.746 Ave N Shift Values>> N :: 123.23(3.54) 1.V65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.81 C 0.18 C Shift Assignments>> C :: 174.826 CA :: 67.675 CB :: 32.154 CG1 :: 24.440 CG2 :: 21.944 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 :: 8.045 HA :: 3.306 HB :: 2.075 HG11 :: 0.982 HG12 :: 0.982 HG13 :: 0.982 HG21 :: 0.982 HG22 :: 0.982 HG23 :: 0.982 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 :: 117.097 Ave N Shift Values>> N :: 121.14(4.54) 1.M66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.26 K 0.17 V 0.12 M 0.12 Q 0.12 R 0.07 H 0.06 E 0.04 C Shift Assignments>> C :: 176.022 CA :: 58.933 CB :: 33.062 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 :: 7.256 HA :: 4.122 HB2 :: 2.187 HB3 :: 2.108 HG2 :: 2.678 HG3 :: 2.572 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 116.070 Ave N Shift Values>> N :: 120.09(3.57) 1.K67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 K 0.36 R 0.22 G 0.01 C Shift Assignments>> C :: 175.567 CA :: 57.191 CB :: 33.786 CG :: 25.616 CD :: 28.845 CE :: 42.700 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 :: 7.758 HA :: 4.233 HB2 :: 1.684 HB3 :: 1.221 HG2 :: 1.452 HG3 :: 1.452 HD2 :: 1.624 HD3 :: 1.624 HE2 :: 2.994 HE3 :: 2.970 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 115.209 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.M68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.56 E 0.25 M 0.16 C Shift Assignments>> C :: 174.059 CA :: 57.980 CB :: 36.750 CG :: 32.590 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 :: 8.584 HA :: 4.468 HB2 :: 2.073 HB3 :: 1.917 HG2 :: 2.544 HG3 :: 2.406 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 :: 115.791 Ave N Shift Values>> N :: 120.09(3.57) 1.D69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.23 K 0.22 Y 0.17 L 0.11 C 0.1 I 0.05 R 0.04 D 0.04 C Shift Assignments>> C :: 175.195 CA :: 58.606 CB :: 41.607 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 :: 7.861 HA :: 4.292 HB2 :: 3.015 HB3 :: 2.696 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 :: 117.469 Ave N Shift Values>> N :: 120.65(3.86) 1.G70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.06 C 0.03 C Shift Assignments>> C :: 171.369 CA :: 46.283 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.398 HA2 :: 4.183 HA3 :: 3.723 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 116.386 Ave N Shift Values>> N :: 109.67(3.87) 1.M71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.39 C 0.34 Q 0.19 E 0.05 K 0.01 C Shift Assignments>> C :: 170.468 CA :: 56.414 CB :: 33.701 CG :: 32.043 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 :: 8.007 HA :: 4.447 HB2 :: 2.411 HB3 :: 1.921 HG2 :: 2.985 HG3 :: 2.153 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 :: 120.509 Ave N Shift Values>> N :: 120.09(3.57) 1.T72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.91 C 0.08 C Shift Assignments>> C :: 172.321 CA :: 61.928 CB :: 70.451 CG2 :: 20.688 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 :: 8.213 HA :: 5.089 HB :: 3.861 HG21 :: 0.977 HG22 :: 0.977 HG23 :: 0.977 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 :: 115.076 Ave N Shift Values>> N :: 115.42(4.75) 1.I73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.68 C 0.31 C Shift Assignments>> C :: 172.055 CA :: 61.888 CB :: 40.513 CG1 :: 28.073 CG2 :: 17.226 CD1 :: 14.410 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 :: 8.968 HA :: 4.065 HB :: 1.439 HG12 :: 1.425 HG13 :: 1.035 HG21 :: 0.771 HG22 :: 0.771 HG23 :: 0.771 HD11 :: 0.764 HD12 :: 0.764 HD13 :: 0.764 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 126.450 Ave N Shift Values>> N :: 121.46(4.28) 1.K74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 R 0.37 K 0.14 G 0.03 C Shift Assignments>> C :: 172.825 CA :: 58.711 CB :: 30.645 CG :: 26.078 CE :: 42.910 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 :: 9.151 HA :: 3.706 HB2 :: 1.933 HB3 :: 1.861 HG2 :: 1.385 HG3 :: 1.385 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 124.944 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 E 0.32 I 0.21 K 0.03 C Shift Assignments>> C :: 172.755 CA :: 58.344 CB :: 29.121 CG :: 37.251 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 :: 8.393 HA :: 4.052 HB2 :: 2.219 HB3 :: 2.172 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 :: 115.278 Ave N Shift Values>> N :: 120.67(3.48) 1.N76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.36 N 0.2 L 0.19 F 0.06 C 0.05 K 0.05 Y 0.05 C Shift Assignments>> C :: 170.479 CA :: 53.073 CB :: 40.937 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 :: 8.204 HA :: 4.895 HB2 :: 2.922 HB3 :: 2.648 HD21 :: 6.964 HD22 :: 6.729 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 :: 121.700 ND2 :: 110.268 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.I77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.65 C 0.34 C Shift Assignments>> C :: 174.265 CA :: 61.346 CB :: 38.867 CG1 :: 28.494 CG2 :: 17.958 CD1 :: 13.680 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 :: 8.245 HA :: 4.474 HB :: 1.630 HG12 :: 1.500 HG13 :: 1.021 HG21 :: 0.765 HG22 :: 0.765 HG23 :: 0.765 HD11 :: 0.795 HD12 :: 0.795 HD13 :: 0.795 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 :: 122.091 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 0.62 C 0.37 C Shift Assignments>> C :: 172.284 CA :: 60.570 CB :: 40.336 CG1 :: 26.131 CG2 :: 18.053 CD1 :: 14.867 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 :: 8.412 HA :: 4.846 HB :: 1.866 HG12 :: 1.401 HG13 :: 1.283 HG21 :: 0.696 HG22 :: 0.696 HG23 :: 0.696 HD11 :: 0.636 HD12 :: 0.636 HD13 :: 0.636 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 :: 122.397 Ave N Shift Values>> N :: 121.46(4.28) 1.K79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.48 C 0.34 R 0.14 G 0.02 HN Overlap>> 1.L5 1.L5 C Shift Assignments>> C :: 172.773 CA :: 54.579 CB :: 34.753 CG :: 24.851 CD :: 29.160 CE :: 42.552 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 :: 8.369 HA :: 5.073 HB2 :: 1.769 HB3 :: 1.591 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 :: 122.994 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.86 V 0.13 C Shift Assignments>> C :: 170.341 CA :: 61.644 CB :: 35.212 CG1 :: 24.561 CG2 :: 22.864 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 :: 9.096 HA :: 4.807 HB :: 1.763 HG11 :: 0.917 HG12 :: 0.917 HG13 :: 0.917 HG21 :: 0.876 HG22 :: 0.876 HG23 :: 0.876 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 :: 124.676 Ave N Shift Values>> N :: 121.14(4.54) 1.A81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.54 C 0.19 A 0.1 K 0.09 P 0.04 C Shift Assignments>> C :: 173.169 CA :: 50.918 CB :: 23.835 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.551 HA :: 4.744 HB1 :: 1.454 HB2 :: 1.454 HB3 :: 1.454 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 127.189 Ave N Shift Values>> N :: 123.23(3.54) 1.I82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.64 C 0.35 C Shift Assignments>> C :: 173.685 CA :: 61.361 CB :: 38.482 CG1 :: 28.715 CG2 :: 18.467 CD1 :: 12.778 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 :: 8.560 HA :: 4.478 HB :: 1.865 HG12 :: 1.580 HG13 :: 1.346 HG21 :: 1.006 HG22 :: 1.006 HG23 :: 1.006 HD11 :: 0.825 HD12 :: 0.825 HD13 :: 0.825 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 121.091 Ave N Shift Values>> N :: 121.46(4.28) 1.S83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.97 T 0.02 C Shift Assignments>> C :: 170.622 CA :: 58.446 CB :: 65.513 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.724 HA :: 4.510 HB2 :: 3.741 HB3 :: 3.671 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 :: 121.916 Ave N Shift Values>> N :: 116.28(3.52) 1.N84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.24 L 0.19 F 0.16 Y 0.13 K 0.09 C 0.07 N 0.06 I 0.01 C Shift Assignments>> C :: 177.125 CA :: 55.632 CB :: 40.773 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 :: 8.069 HA :: 4.586 HB2 :: 2.716 HB3 :: 2.696 HD21 :: 7.493 HD22 :: 6.807 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 :: 127.491 ND2 :: 112.212 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) ########################################################################### Overall Results: #Consistent: 82 #Clerical: 0 #Suspicious: 2 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 82 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 2 Shift Relative Order (SRO) Results: #Consistent: 83 #Suspicious: 1 C Shift Results: #Consistent: 344 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 H Shift Results: #Consistent: 557 #Duplicate: 0 #Unknown: 0 #Suspicious: 2 #Anomalous: 0 N Shift Results: #Consistent: 84 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K35 HE2 = 1.610(S), Expected = 2.92, Std = 0.1900, ChiSquare = 5.3965e-12 1.K35 HE3 = 1.610(S), Expected = 2.91, Std = 0.2000, ChiSquare = 8.0320e-11 1.K35 SRO Rule Break>> HE2 > HB2 : 0.997029997029997 1.K35 SRO Rule Break>> HE3 > HB2 : 0.99703557312253 1.D36 C = 170.244(S), Expected = 176.40, Std = 1.7500, ChiSquare = 4.3528e-04