Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.86 L 0.11 R 0.01 C Shift Assignments>> C :: 173.744 CA :: 45.221 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 3.980 HA3 :: 3.980 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.S2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.51 T 0.48 C Shift Assignments>> C :: 179.050 CA :: 59.763 CB :: 66.731 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.153 HA :: 3.958 HB2 :: 3.751 HB3 :: 3.751 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 114.071 Ave N Shift Values>> N :: 116.28(3.52) 1.K3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.82 R 0.16 C Shift Assignments>> C :: 177.802 CA :: 55.858 CB :: 33.045 CG :: 24.690 CD :: 28.871 CE :: 41.817 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 :: 8.081 HA :: 4.281 HB2 :: 1.797 HB3 :: 1.753 HG2 :: 1.428 HG3 :: 1.428 HD2 :: 1.677 HD3 :: 1.677 HE2 :: 2.980 HE3 :: 2.980 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 125.143 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.T4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 174.871 CA :: 61.66 CB :: 69.61 CG2 :: 21.501 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 :: 8.199 HA :: 4.137 HB :: 4.331 HG21 :: 1.168 HG22 :: 1.168 HG23 :: 1.168 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 117.248 Ave N Shift Values>> N :: 115.42(4.75) 1.I5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 176.346 CA :: 60.301 CB :: 38.496 CG1 :: 27.065 CG2 :: 17.309 CD1 :: 12.650 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 :: 8.165 HA :: 4.211 HB :: 1.847 HG12 :: 1.458 HG13 :: 1.173 HG21 :: 0.887 HG22 :: 0.887 HG23 :: 0.887 HD11 :: 0.849 HD12 :: 0.849 HD13 :: 0.849 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 :: 124.313 Ave N Shift Values>> N :: 121.46(4.28) 1.K6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.84 R 0.14 C Shift Assignments>> C :: 176.585 CA :: 55.762 CB :: 32.988 CG :: 24.621 CD :: 28.858 CE :: 41.715 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 :: 8.330 HA :: 4.378 HB2 :: 1.861 HB3 :: 1.861 HG2 :: 1.429 HG3 :: 1.429 HD2 :: 1.678 HD3 :: 1.678 HE2 :: 2.988 HE3 :: 2.988 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 125.883 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.N7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.87 Y 0.06 L 0.05 C Shift Assignments>> CA :: 52.142 CB :: 38.757 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 :: 8.445 HA :: 4.751 HB2 :: 2.835 HB3 :: 2.777 HD21 :: 7.561 HD22 :: 6.874 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 :: 120.742 ND2 :: 112.475 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.T8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> CA :: 61.479 CB :: 69.590 CG2 :: 21.466 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 :: 8.113 HA :: 4.335 HB :: 4.224 HG21 :: 1.184 HG22 :: 1.184 HG23 :: 1.184 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 :: 115.041 Ave N Shift Values>> N :: 115.42(4.75) 1.V9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 175.322 CA :: 61.634 CB :: 33.131 CG1 :: 20.980 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 :: 8.104 HA :: 4.226 HB :: 2.118 HG11 :: 0.937 HG12 :: 0.937 HG13 :: 0.937 HG21 :: 0.932 HG22 :: 0.932 HG23 :: 0.932 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 :: 122.490 Ave N Shift Values>> N :: 121.14(4.54) 1.S10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.384 CA :: 57.554 CB :: 63.633 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.335 HA :: 4.565 HB2 :: 3.886 HB3 :: 3.856 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 :: 119.882 Ave N Shift Values>> N :: 116.28(3.52) 1.V11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 175.023 CA :: 61.548 CB :: 32.922 CG1 :: 20.905 CG2 :: 20.268 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 :: 8.098 HA :: 4.199 HB :: 2.110 HG11 :: 0.936 HG12 :: 0.936 HG13 :: 0.936 HG21 :: 0.932 HG22 :: 0.932 HG23 :: 0.932 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 :: 121.803 Ave N Shift Values>> N :: 121.14(4.54) 1.N12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.77 Y 0.12 L 0.07 E 0.01 C Shift Assignments>> C :: 175.219 CA :: 53.407 CB :: 38.775 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 :: 8.428 HA :: 4.756 HB2 :: 2.845 HB3 :: 2.769 HD21 :: 7.549 HD22 :: 7.011 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 :: 122.501 ND2 :: 113.136 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.86 R 0.05 G 0.04 A 0.03 C Shift Assignments>> C :: 176.545 CA :: 54.956 CB :: 42.763 CG :: 26.931 CD1 :: 24.887 CD2 :: 23.423 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 :: 8.253 HA :: 4.366 HB2 :: 1.685 HB3 :: 1.607 HG :: 1.625 HD11 :: 0.920 HD12 :: 0.920 HD13 :: 0.920 HD21 :: 0.868 HD22 :: 0.868 HD23 :: 0.868 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 :: 123.759 Ave N Shift Values>> N :: 121.86(3.9) 1.E14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.81 Q 0.1 K 0.05 I 0.02 C Shift Assignments>> C :: 175.935 CA :: 56.001 CB :: 31.023 CG :: 36.207 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 :: 8.357 HA :: 4.483 HB2 :: 2.091 HB3 :: 2.098 HG2 :: 2.341 HG3 :: 2.302 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 :: 122.754 Ave N Shift Values>> N :: 120.67(3.48) 1.L15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.73 K 0.24 A 0.01 C Shift Assignments>> C :: 177.121 CA :: 54.332 CB :: 41.727 CG :: 27.142 CD1 :: 24.161 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 :: 8.020 HA :: 4.442 HB2 :: 1.022 HB3 :: 0.902 HG :: 1.253 HD11 :: 0.072 HD12 :: 0.072 HD13 :: 0.072 HD21 :: 0.378 HD22 :: 0.378 HD23 :: 0.378 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 :: 123.430 Ave N Shift Values>> N :: 121.86(3.9) 1.T16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 175.257 CA :: 61.139 CB :: 70.939 CG2 :: 21.697 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 :: 8.259 HA :: 4.473 HB :: 4.702 HG21 :: 1.377 HG22 :: 1.377 HG23 :: 1.377 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 112.002 Ave N Shift Values>> N :: 115.42(4.75) 1.A17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.65 I 0.29 V 0.03 C Shift Assignments>> C :: 175.959 CA :: 56.271 CB :: 18.285 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.016 HA :: 4.270 HB1 :: 1.724 HB2 :: 1.724 HB3 :: 1.724 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.448 Ave N Shift Values>> N :: 123.23(3.54) 1.E18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.6 I 0.18 K 0.12 Q 0.07 C Shift Assignments>> C :: 178.040 CA :: 58.827 CB :: 29.626 CG :: 36.195 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 :: 8.366 HA :: 3.783 HB2 :: 1.728 HB3 :: 1.353 HG2 :: 2.310 HG3 :: 2.241 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 :: 115.391 Ave N Shift Values>> N :: 120.67(3.48) 1.E19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.57 I 0.35 K 0.06 Q 0.01 C Shift Assignments>> C :: 179.404 CA :: 58.735 CB :: 29.427 CG :: 37.166 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 :: 7.592 HA :: 3.901 HB2 :: 1.743 HB3 :: 1.743 HG2 :: 2.154 HG3 :: 1.975 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 :: 119.682 Ave N Shift Values>> N :: 120.67(3.48) 1.W20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.99 C Shift Assignments>> C :: 176.372 CA :: 59.932 CB :: 31.114 CD1 :: 128.264 CE3 :: 123.837 CZ2 :: 115.349 CZ3 :: 121.100 CH2 :: 121.967 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 8.119 HA :: 4.467 HB2 :: 3.323 HB3 :: 3.216 HD1 :: 6.978 HE1 :: 10.326 HE3 :: 7.096 HZ2 :: 7.596 HZ3 :: 7.721 HH2 :: 7.248 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 120.676 NE1 :: 129.325 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.K21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.65 W 0.1 K 0.08 R 0.05 H 0.03 E 0.03 Q 0.02 I 0.01 C Shift Assignments>> C :: 175.336 CA :: 61.497 CB :: 32.573 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 :: 8.893 HA :: 4.569 HB2 :: 2.101 HB3 :: 2.101 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 :: 122.051 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.83 R 0.15 HN Overlap>> 1.K23 1.K23 C Shift Assignments>> C :: 178.664 CA :: 57.375 CB :: 33.352 CG :: 24.716 CD :: 28.763 CE :: 41.827 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 :: 8.889 HA :: 4.094 HB2 :: 1.813 HB3 :: 1.738 HG2 :: 1.426 HG3 :: 1.426 HD2 :: 1.686 HD3 :: 1.686 HE2 :: 2.994 HE3 :: 2.994 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 :: 120.374 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.76 R 0.22 HN Overlap>> 1.K22 1.K22 C Shift Assignments>> C :: 177.518 CA :: 58.655 CB :: 31.659 CG :: 24.159 CD :: 28.837 CE :: 41.817 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 :: 8.856 HA :: 3.463 HB2 :: 1.682 HB3 :: 1.407 HG2 :: 1.351 HG3 :: 1.261 HD2 :: 1.671 HD3 :: 1.671 HE2 :: 2.966 HE3 :: 2.966 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 :: 120.394 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Y24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.99 HN Overlap>> 1.E52 1.E52 C Shift Assignments>> C :: 178.003 CA :: 57.647 CB :: 38.866 CD1 :: 134.325 CD2 :: 134.325 CE1 :: 118.140 CE2 :: 118.140 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 :: 8.151 HA :: 4.380 HB2 :: 2.961 HB3 :: 2.971 HD1 :: 7.225 HD2 :: 7.225 HE1 :: 7.146 HE2 :: 7.146 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 119.521 Ave N Shift Values>> N :: 120.52(4.2) 1.E25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.57 K 0.17 I 0.13 Q 0.11 C Shift Assignments>> C :: 178.997 CA :: 57.841 CB :: 29.270 CG :: 36.108 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 :: 8.656 HA :: 4.038 HB2 :: 1.992 HB3 :: 1.992 HG2 :: 2.362 HG3 :: 2.251 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 :: 122.154 Ave N Shift Values>> N :: 120.67(3.48) 1.K26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.78 R 0.2 HN Overlap>> 1.K32 1.K32 C Shift Assignments>> C :: 178.221 CA :: 58.779 CB :: 33.461 CG :: 24.827 CD :: 28.115 CE :: 41.972 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 :: 7.859 HA :: 4.101 HB2 :: 1.697 HB3 :: 1.883 HG2 :: 1.441 HG3 :: 1.441 HD2 :: 2.206 HE2 :: 2.969 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 :: 120.712 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.58 I 0.16 K 0.15 Q 0.09 C Shift Assignments>> C :: 178.382 CA :: 58.476 CB :: 29.426 CG :: 36.115 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 :: 8.169 HA :: 4.067 HB2 :: 2.399 HB3 :: 2.147 HG2 :: 2.395 HG3 :: 2.251 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 :: 122.792 Ave N Shift Values>> N :: 120.67(3.48) 1.K28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.74 K 0.2 G 0.04 C Shift Assignments>> C :: 173.530 CA :: 58.050 CB :: 33.047 CG :: 27.086 CD :: 27.170 CE :: 42.595 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 :: 8.185 HA :: 4.359 HB2 :: 1.167 HG2 :: 0.974 HG3 :: 0.974 HD2 :: 1.534 HE2 :: 3.092 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 :: 116.338 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.55 I 0.23 K 0.13 Q 0.07 C Shift Assignments>> C :: 179.099 CA :: 59.078 CB :: 29.316 CG :: 36.165 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 :: 7.945 HA :: 4.140 HB2 :: 2.170 HB3 :: 2.044 HG2 :: 2.408 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 :: 116.535 Ave N Shift Values>> N :: 120.67(3.48) 1.K30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.83 R 0.16 C Shift Assignments>> C :: 178.284 CA :: 58.792 CB :: 31.944 CG :: 24.852 CD :: 29.055 CE :: 41.760 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 :: 7.998 HA :: 4.144 HB2 :: 2.013 HB3 :: 1.403 HG2 :: 1.557 HG3 :: 1.424 HD2 :: 1.677 HD3 :: 1.677 HE2 :: 2.976 HE3 :: 2.976 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 :: 122.067 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.N31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.49 E 0.16 N 0.14 I 0.12 L 0.04 C Shift Assignments>> C :: 176.912 CA :: 56.755 CB :: 38.070 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 :: 8.248 HA :: 4.425 HB2 :: 2.850 HB3 :: 2.746 HD21 :: 7.387 HD22 :: 6.797 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 120.284 ND2 :: 111.264 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.K32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.45 R 0.41 G 0.12 HN Overlap>> 1.K26 1.K26 C Shift Assignments>> C :: 178.404 CA :: 59.379 CB :: 32.138 CG :: 24.629 CD :: 28.826 CE :: 43.318 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 :: 7.925 HA :: 3.946 HB2 :: 1.860 HB3 :: 1.827 HG2 :: 1.438 HG3 :: 1.438 HD2 :: 1.700 HD3 :: 1.619 HE2 :: 2.972 HE3 :: 2.972 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 :: 120.709 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.93 I 0.06 C Shift Assignments>> C :: 180.701 CA :: 54.736 CB :: 17.688 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.709 HA :: 4.259 HB1 :: 1.579 HB2 :: 1.579 HB3 :: 1.579 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.856 Ave N Shift Values>> N :: 123.23(3.54) 1.L34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.84 R 0.14 G 0.01 C Shift Assignments>> C :: 180.600 CA :: 58.074 CB :: 41.747 CG :: 28.418 CD1 :: 24.983 CD2 :: 24.983 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 :: 8.518 HA :: 4.121 HB2 :: 1.735 HB3 :: 1.735 HG :: 1.716 HD11 :: 0.962 HD12 :: 0.962 HD13 :: 0.962 HD21 :: 0.962 HD22 :: 0.962 HD23 :: 0.962 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 :: 119.648 Ave N Shift Values>> N :: 121.86(3.9) 1.K35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.85 R 0.13 C Shift Assignments>> C :: 178.219 CA :: 59.943 CB :: 31.820 CG :: 24.880 CD :: 28.940 CE :: 41.709 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 :: 8.345 HA :: 3.966 HB2 :: 2.010 HB3 :: 1.817 HG2 :: 1.076 HG3 :: 0.979 HD2 :: 1.556 HD3 :: 1.439 HE2 :: 2.971 HE3 :: 2.910 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 118.983 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.S36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.604 CA :: 61.161 CB :: 63.621 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.722 HA :: 4.401 HB2 :: 4.092 HB3 :: 4.000 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 :: 115.354 Ave N Shift Values>> N :: 116.28(3.52) 1.V37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 176.729 CA :: 66.394 CB :: 31.549 CG1 :: 22.901 CG2 :: 20.912 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 :: 8.189 HA :: 3.686 HB :: 2.223 HG11 :: 1.131 HG12 :: 1.131 HG13 :: 1.131 HG21 :: 1.098 HG22 :: 1.098 HG23 :: 1.098 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 :: 120.512 Ave N Shift Values>> N :: 121.14(4.54) 1.I38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> CA :: 59.624 CB :: 36.891 CG1 :: 31.880 CG2 :: 15.28 CD1 :: 12.57 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 :: 3.479 HB :: 2.598 HG12 :: 1.670 HG13 :: 1.409 HG21 :: 1.041 HG22 :: 1.041 HG23 :: 1.041 HD11 :: 0.576 HD12 :: 0.576 HD13 :: 0.576 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 :: 121.772 Ave N Shift Values>> N :: 121.46(4.28) 1.Q39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.65 I 0.15 K 0.1 Q 0.08 C Shift Assignments>> C :: 179.323 CA :: 58.879 CB :: 30.018 CG :: 36.143 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 :: 7.748 HA :: 4.076 HB2 :: 1.854 HB3 :: 1.805 HG2 :: 2.342 HG3 :: 2.404 HE21 :: 8.111 HE22 :: 6.923 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 :: 118.217 NE2 :: 110.261 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.H40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.53 H 0.46 C Shift Assignments>> C :: 177.419 CA :: 58.453 CB :: 29.036 CD2 :: 119.457 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 7.932 HA :: 4.428 HB2 :: 3.434 HB3 :: 3.401 HD2 :: 7.151 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 :: 117.253 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.L41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.88 G 0.07 A 0.02 V 0.01 C Shift Assignments>> C :: 178.343 CA :: 57.508 CB :: 42.713 CG :: 27.194 CD1 :: 22.412 CD2 :: 22.412 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 :: 8.687 HA :: 4.123 HB2 :: 2.180 HB3 :: 1.325 HG :: 0.972 HD11 :: 0.865 HD12 :: 0.865 HD13 :: 0.865 HD21 :: 0.865 HD22 :: 0.865 HD23 :: 0.865 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 :: 121.700 Ave N Shift Values>> N :: 121.86(3.9) 1.E42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.48 E 0.46 K 0.04 C Shift Assignments>> C :: 178.920 CA :: 59.578 CB :: 29.381 CG :: 37.232 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 :: 8.856 HA :: 4.000 HB2 :: 2.270 HB3 :: 1.978 HG2 :: 2.584 HG3 :: 2.150 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 :: 118.671 Ave N Shift Values>> N :: 120.67(3.48) 1.V43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 180.025 CA :: 66.300 CB :: 31.383 CG1 :: 22.740 CG2 :: 20.836 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 :: 7.759 HA :: 3.711 HB :: 2.236 HG11 :: 1.135 HG12 :: 1.135 HG13 :: 1.135 HG21 :: 0.941 HG22 :: 0.941 HG23 :: 0.941 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 :: 121.062 Ave N Shift Values>> N :: 121.14(4.54) 1.E44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.19 R 0.17 K 0.15 E 0.14 H 0.14 V 0.1 Q 0.07 I 0.01 C Shift Assignments>> C :: 178.015 CA :: 58.814 CB :: 31.581 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 :: 7.940 HA :: 4.183 HB2 :: 2.238 HB3 :: 2.238 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 :: 117.614 Ave N Shift Values>> N :: 120.67(3.48) 1.L45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.89 R 0.04 G 0.03 A 0.02 C Shift Assignments>> CA :: 55.812 CB :: 42.522 CG :: 26.999 CD1 :: 24.654 CD2 :: 23.401 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 :: 7.793 HA :: 4.330 HB2 :: 1.673 HB3 :: 1.650 HG :: 1.620 HD11 :: 0.921 HD12 :: 0.921 HD13 :: 0.921 HD21 :: 0.869 HD22 :: 0.869 HD23 :: 0.869 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 :: 120.136 Ave N Shift Values>> N :: 121.86(3.9) 1.N46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.41 N 0.36 L 0.1 I 0.05 E 0.04 C Shift Assignments>> C :: 175.345 CA :: 55.661 CB :: 38.689 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 :: 7.886 HA :: 4.289 HB2 :: 2.110 HB3 :: 1.876 HD21 :: 7.587 HD22 :: 6.933 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 :: 119.922 ND2 :: 112.807 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.R47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.78 K 0.11 G 0.09 HN Overlap>> 1.W48 1.W48 C Shift Assignments>> C :: 178.262 CA :: 58.604 CB :: 30.636 CG :: 27.374 CD :: 43.244 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 :: 7.695 HA :: 3.974 HB2 :: 1.737 HB3 :: 1.538 HG2 :: 1.344 HG3 :: 1.344 HD2 :: 2.978 HD3 :: 2.978 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 :: 119.920 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.W48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.99 HN Overlap>> 1.R47 1.R47 C Shift Assignments>> C :: 178.890 CA :: 59.370 CB :: 31.541 CD1 :: 127.579 CE3 :: 122.469 CZ2 :: 114.214 CZ3 :: 121.002 CH2 :: 124.365 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 7.607 HA :: 4.055 HB2 :: 2.492 HB3 :: 2.492 HD1 :: 7.205 HE1 :: 10.543 HE3 :: 6.877 HZ2 :: 7.504 HZ3 :: 7.600 HH2 :: 7.290 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 119.924 NE1 :: 128.533 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.R49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.77 G 0.17 K 0.04 C Shift Assignments>> C :: 176.900 CA :: 58.032 CB :: 30.694 CG :: 27.196 CD :: 43.673 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 :: 8.053 HA :: 3.548 HB2 :: 1.570 HB3 :: 1.815 HG2 :: 1.567 HG3 :: 1.567 HD2 :: 3.099 HD3 :: 3.027 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 :: 117.263 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.N50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.8 Y 0.1 L 0.07 C Shift Assignments>> C :: 174.448 CA :: 53.092 CB :: 38.799 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 :: 7.665 HA :: 4.790 HB2 :: 2.878 HB3 :: 2.755 HD21 :: 7.545 HD22 :: 6.788 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 :: 115.206 ND2 :: 112.734 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.92 L 0.06 C Shift Assignments>> C :: 173.793 CA :: 46.301 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.793 HA2 :: 4.015 HA3 :: 4.616 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.083 Ave N Shift Values>> N :: 109.67(3.87) 1.E52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.77 Q 0.12 K 0.08 I 0.01 HN Overlap>> 1.Y24 1.Y24 C Shift Assignments>> C :: 175.151 CA :: 55.232 CB :: 30.642 CG :: 36.166 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 :: 8.046 HA :: 4.302 HB2 :: 1.770 HB3 :: 1.770 HG2 :: 2.251 HG3 :: 2.251 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 :: 119.526 Ave N Shift Values>> N :: 120.67(3.48) 1.A53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.99 C Shift Assignments>> C :: 175.573 CA :: 51.250 CB :: 18.358 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.862 HA :: 4.101 HB1 :: 1.335 HB2 :: 1.335 HB3 :: 1.335 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.942 Ave N Shift Values>> N :: 123.23(3.54) 1.V54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 180.374 CA :: 63.098 CB :: 32.822 CG1 :: 21.595 CG2 :: 20.143 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 :: 7.228 HA :: 3.938 HB :: 2.097 HG11 :: 0.872 HG12 :: 0.872 HG13 :: 0.872 HG21 :: 0.862 HG22 :: 0.862 HG23 :: 0.862 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 :: 123.353 Ave N Shift Values>> N :: 121.14(4.54) ########################################################################### Overall Results: #Consistent: 54 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 54 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 54 #Suspicious: 0 C Shift Results: #Consistent: 243 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 400 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 61 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0