Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.N1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.5 D 0.18 C 0.09 Y 0.07 F 0.07 L 0.05 C Shift Assignments>> CA :: 53.256 CB :: 38.838 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>> HA :: 4.744 HB2 :: 2.766 HB3 :: 2.843 HD21 :: 7.596 HD22 :: 6.905 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>> ND2 :: 112.728 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.T2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.9 C 0.09 C Shift Assignments>> CA :: 61.971 CB :: 69.807 CG2 :: 21.743 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 :: 8.142 HA :: 4.280 HB :: 4.265 HG21 :: 1.185 HG22 :: 1.185 HG23 :: 1.185 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 114.640 Ave N Shift Values>> N :: 115.42(4.75) 1.A3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.65 I 0.14 V 0.14 T 0.02 C 0.02 C Shift Assignments>> CB :: 19.256 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.311 HB1 :: 1.359 HB2 :: 1.359 HB3 :: 1.359 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.094 Ave N Shift Values>> N :: 123.23(3.54) 1.A4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.96 C 0.02 C Shift Assignments>> CA :: 52.895 CB :: 19.198 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.175 HA :: 4.267 HB1 :: 1.377 HB2 :: 1.377 HB3 :: 1.377 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.835 Ave N Shift Values>> N :: 123.23(3.54) 1.S5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 58.628 CB :: 63.742 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.149 HA :: 4.365 HB2 :: 3.844 HB3 :: 3.844 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 :: 114.452 Ave N Shift Values>> N :: 116.28(3.52) 1.L6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.62 C 0.3 R 0.04 G 0.01 A 0.01 C Shift Assignments>> CA :: 55.701 CB :: 42.305 CG :: 26.991 CD1 :: 24.968 CD2 :: 23.616 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 :: 8.151 HA :: 4.282 HB2 :: 1.551 HB3 :: 1.630 HG :: 1.636 HD11 :: 0.898 HD12 :: 0.898 HD13 :: 0.898 HD21 :: 0.856 HD22 :: 0.856 HD23 :: 0.856 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 :: 123.595 Ave N Shift Values>> N :: 121.86(3.9) 1.Q7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.33 K 0.31 C 0.24 R 0.06 E 0.03 C Shift Assignments>> CA :: 55.560 CB :: 29.048 CG :: 33.372 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 :: 7.971 HA :: 4.120 HB2 :: 1.692 HB3 :: 1.692 HG2 :: 1.950 HG3 :: 1.950 HE21 :: 7.114 HE22 :: 6.620 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 :: 119.296 NE2 :: 111.780 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.Q8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.34 K 0.31 C 0.24 R 0.05 E 0.04 C Shift Assignments>> CA :: 55.483 CB :: 29.137 CG :: 33.529 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 :: 4.230 HB2 :: 1.791 HB3 :: 1.875 HG2 :: 2.075 HG3 :: 2.075 HE21 :: 7.287 HE22 :: 6.731 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 :: 121.566 NE2 :: 112.225 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.W9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.5 C 0.49 C Shift Assignments>> CA :: 56.961 CB :: 32.272 CD1 :: 127.588 CE3 :: 121.783 CZ2 :: 114.525 CZ3 :: 121.305 CH2 :: 124.346 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 :: 7.727 HA :: 4.787 HB2 :: 2.809 HB3 :: 3.021 HD1 :: 7.207 HE1 :: 10.083 HE3 :: 7.922 HZ2 :: 7.038 HZ3 :: 7.270 HH2 :: 7.046 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 :: 122.534 NE1 :: 128.350 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.K10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 K 0.42 A 0.04 R 0.01 C Shift Assignments>> CA :: 54.418 CB :: 35.731 CG :: 23.572 CD :: 28.983 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 :: 8.932 HA :: 4.679 HB2 :: 1.750 HB3 :: 1.815 HG2 :: 1.354 HG3 :: 1.603 HD2 :: 1.709 HD3 :: 1.709 HE2 :: 3.058 HE3 :: 3.058 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 :: 120.137 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.85 C 0.14 C Shift Assignments>> CA :: 66.177 CB :: 31.303 CG1 :: 21.496 CG2 :: 23.556 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 :: 8.472 HA :: 3.157 HB :: 1.892 HG11 :: 0.869 HG12 :: 0.869 HG13 :: 0.869 HG21 :: 0.970 HG22 :: 0.970 HG23 :: 0.970 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 :: 120.733 Ave N Shift Values>> N :: 121.14(4.54) 1.G12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.51 L 0.23 R 0.12 C 0.04 F 0.03 D 0.02 Y 0.01 C Shift Assignments>> CA :: 44.501 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.963 HA2 :: 3.559 HA3 :: 4.447 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 116.611 Ave N Shift Values>> N :: 109.67(3.87) 1.D13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.23 D 0.2 K 0.2 F 0.11 Y 0.08 C 0.05 R 0.05 N 0.02 C Shift Assignments>> CA :: 55.636 CB :: 41.636 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.073 HA :: 4.658 HB2 :: 2.937 HB3 :: 3.230 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 :: 121.084 Ave N Shift Values>> N :: 120.65(3.86) 1.K14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.44 C 0.35 R 0.19 HN Overlap>> 1.K36 1.K36 C Shift Assignments>> CA :: 55.968 CB :: 33.212 CG :: 25.592 CD :: 29.249 CE :: 42.166 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 :: 8.364 HA :: 4.862 HB2 :: 1.796 HB3 :: 2.143 HG2 :: 1.540 HG3 :: 1.737 HD2 :: 1.743 HD3 :: 1.743 HE2 :: 3.025 HE3 :: 3.025 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 :: 119.172 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.C15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.24 C 0.22 R 0.18 W 0.11 Q 0.11 E 0.09 V 0.01 C Shift Assignments>> CA :: 55.820 CB :: 32.308 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.918 HA :: 5.018 HB2 :: 2.774 HB3 :: 2.774 HG :: 0.657 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 :: 115.542 Ave N Shift Values>> N :: 120.17(4.64) 1.S16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 58.757 CB :: 65.029 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.544 HA :: 5.147 HB2 :: 3.510 HB3 :: 3.638 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 :: 116.284 Ave N Shift Values>> N :: 116.28(3.52) 1.A17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.66 L 0.21 C 0.1 C Shift Assignments>> CA :: 50.441 CB :: 22.190 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.006 HA :: 4.885 HB1 :: 1.116 HB2 :: 1.116 HB3 :: 1.116 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.528 Ave N Shift Values>> N :: 123.23(3.54) 1.I18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.59 C 0.4 C Shift Assignments>> CA :: 60.575 CB :: 38.287 CG1 :: 28.933 CG2 :: 17.354 CD1 :: 13.715 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 :: 8.976 HA :: 4.379 HB :: 1.790 HG12 :: 0.859 HG13 :: 1.517 HG21 :: 0.619 HG22 :: 0.619 HG23 :: 0.619 HD11 :: 0.843 HD12 :: 0.843 HD13 :: 0.843 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 :: 121.585 Ave N Shift Values>> N :: 121.46(4.28) 1.W19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.63 C 0.36 C Shift Assignments>> CA :: 54.940 CB :: 29.721 CD1 :: 126.441 CE3 :: 121.759 CZ2 :: 114.316 CZ3 :: 121.736 CH2 :: 124.998 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 9.111 HA :: 5.351 HB2 :: 2.572 HB3 :: 3.833 HD1 :: 7.529 HE1 :: 9.998 HE3 :: 7.604 HZ2 :: 7.044 HZ3 :: 6.690 HH2 :: 6.804 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 :: 132.430 NE1 :: 128.197 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.S20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 61.547 CB :: 62.120 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.219 HA :: 3.851 HB2 :: 3.647 HB3 :: 3.945 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 :: 126.603 Ave N Shift Values>> N :: 116.28(3.52) 1.E21 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Anomalous N Shifts: Consistent PRTL>> C 0.38 E 0.29 I 0.17 K 0.08 Q 0.05 R 0.01 C Shift Assignments>> CA :: 58.240 CB :: 27.891 CG :: 36.159 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 :: 5.025(S) HA :: 3.553 HB2 :: -0.223(A) HB3 :: 0.403(S) HG2 :: 1.519(S) HG3 :: 1.519(S) 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 :: 116.743 Ave N Shift Values>> N :: 120.67(3.48) 1.D22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.3 L 0.29 R 0.1 K 0.09 N 0.06 C 0.04 F 0.04 Y 0.02 G 0.02 C Shift Assignments>> CA :: 52.684 CB :: 42.396 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 :: 6.536 HA :: 4.692 HB2 :: 2.329 HB3 :: 3.106 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 :: 112.833 Ave N Shift Values>> N :: 120.65(3.86) 1.G23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.05 C 0.04 C Shift Assignments>> CA :: 46.617 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.708 HA2 :: 3.596 HA3 :: 3.986 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.323 Ave N Shift Values>> N :: 109.67(3.87) 1.C24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.18 W 0.16 K 0.15 E 0.13 Q 0.12 I 0.11 R 0.08 L 0.01 C Shift Assignments>> CA :: 58.823 CB :: 28.731 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.816 HA :: 4.579 HB2 :: 2.610 HB3 :: 3.244 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 120.364 Ave N Shift Values>> N :: 120.17(4.64) 1.I25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.58 C 0.41 C Shift Assignments>> CA :: 61.417 CB :: 39.352 CG1 :: 29.127 CG2 :: 19.206 CD1 :: 14.015 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 :: 7.872 HA :: 4.388 HB :: 1.441 HG12 :: 0.757 HG13 :: 1.546 HG21 :: 0.736 HG22 :: 0.736 HG23 :: 0.736 HD11 :: 0.794 HD12 :: 0.794 HD13 :: 0.794 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 120.310 Ave N Shift Values>> N :: 121.46(4.28) 1.Y26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.63 C 0.32 G 0.03 C Shift Assignments>> CA :: 56.239 CB :: 42.320 CD1 :: 134.002 CD2 :: 134.002 CE1 :: 118.682 CE2 :: 118.682 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 9.257 HA :: 5.071 HB2 :: 2.671 HB3 :: 3.498 HD1 :: 7.162 HD2 :: 7.162 HE1 :: 7.328 HE2 :: 7.328 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 :: 125.409 Ave N Shift Values>> N :: 120.52(4.2) 1.P27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.67 C 0.32 C Shift Assignments>> CA :: 63.027 CB :: 32.957 CG :: 27.698 CD :: 51.151 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.923 HB2 :: 2.112 HB3 :: 2.579 HG2 :: 2.191 HG3 :: 2.339 HD2 :: 3.993 HD3 :: 4.201 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.A28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.54 A 0.23 C 0.15 K 0.05 C Shift Assignments>> CA :: 51.433 CB :: 23.157 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.893 HA :: 5.142 HB1 :: 0.830 HB2 :: 0.830 HB3 :: 0.830 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.847 Ave N Shift Values>> N :: 123.23(3.54) 1.T29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.69 C 0.3 C Shift Assignments>> CA :: 60.296 CB :: 72.103 CG2 :: 22.032 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 :: 7.985 HA :: 5.181 HB :: 3.643 HG21 :: 1.061 HG22 :: 1.061 HG23 :: 1.061 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 110.450 Ave N Shift Values>> N :: 115.42(4.75) 1.I30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.75 C 0.24 C Shift Assignments>> CA :: 63.341 CB :: 38.340 CG1 :: 28.185 CG2 :: 19.012 CD1 :: 14.939 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 :: 8.233 HA :: 3.907 HB :: 1.880 HG12 :: 0.498 HG13 :: 1.573 HG21 :: 0.590 HG22 :: 0.590 HG23 :: 0.590 HD11 :: 0.548 HD12 :: 0.548 HD13 :: 0.548 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 :: 121.898 Ave N Shift Values>> N :: 121.46(4.28) 1.A31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.89 L 0.04 C 0.04 C Shift Assignments>> CA :: 53.300 CB :: 20.211 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.530 HA :: 4.419 HB1 :: 1.228 HB2 :: 1.228 HB3 :: 1.228 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 133.957 Ave N Shift Values>> N :: 123.23(3.54) 1.S32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 57.776 CB :: 63.663 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.575 HA :: 4.378 HB2 :: 3.735 HB3 :: 3.735 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 :: 109.788 Ave N Shift Values>> N :: 116.28(3.52) 1.I33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.62 I 0.28 G 0.09 C Shift Assignments>> CA :: 61.722 CB :: 42.962 CG1 :: 29.299 CG2 :: 16.154 CD1 :: 14.285 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 :: 8.389 HA :: 4.132 HB :: 0.992 HG12 :: 0.456 HG13 :: 1.192 HG21 :: 0.026 HG22 :: 0.026 HG23 :: 0.026 HD11 :: 0.649 HD12 :: 0.649 HD13 :: 0.649 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 120.486 Ave N Shift Values>> N :: 121.46(4.28) 1.D34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.28 F 0.18 L 0.14 Y 0.13 K 0.08 I 0.07 N 0.05 C 0.04 C Shift Assignments>> CB :: 40.989 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.622 HA :: 4.752 HB2 :: 2.171 HB3 :: 3.137 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 :: 127.014 Ave N Shift Values>> N :: 120.65(3.86) 1.F35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.67 C 0.32 C Shift Assignments>> CA :: 61.864 CB :: 39.033 CD1 :: 131.945 CD2 :: 131.945 CE1 :: 131.709 CE2 :: 131.709 CZ :: 130.682 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.634 HA :: 4.093 HB2 :: 2.931 HB3 :: 3.273 HD1 :: 7.358 HD2 :: 7.358 HE1 :: 7.440 HE2 :: 7.440 HZ :: 7.442 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 122.842 Ave N Shift Values>> N :: 120.45(4.18) 1.K36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 K 0.48 HN Overlap>> 1.K14 1.K14 C Shift Assignments>> CA :: 58.772 CB :: 32.130 CG :: 25.111 CD :: 28.894 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 :: 8.256 HA :: 4.236 HB2 :: 1.970 HB3 :: 1.970 HG2 :: 1.432 HG3 :: 1.517 HD2 :: 1.659 HD3 :: 1.706 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 :: 119.205 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.R37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 R 0.35 K 0.19 G 0.05 C Shift Assignments>> CA :: 56.454 CB :: 31.175 CG :: 28.758 CD :: 43.307 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 :: 7.549 HA :: 4.197 HB2 :: 1.418 HB3 :: 1.901 HG2 :: 1.507 HG3 :: 1.648 HD2 :: 3.114 HD3 :: 3.172 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 116.699 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.E38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 I 0.27 E 0.14 K 0.02 L 0.02 C Shift Assignments>> CA :: 57.765 CB :: 26.598 CG :: 37.094 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 :: 8.089 HA :: 3.701 HB2 :: 2.168 HB3 :: 2.426 HG2 :: 2.167 HG3 :: 2.167 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 :: 115.175 Ave N Shift Values>> N :: 120.67(3.48) 1.T39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.54 C 0.44 C Shift Assignments>> CA :: 59.369 CB :: 72.686 CG2 :: 21.363 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 :: 7.919 HA :: 5.077 HB :: 4.159 HG21 :: 1.069 HG22 :: 1.069 HG23 :: 1.069 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 109.735 Ave N Shift Values>> N :: 115.42(4.75) 1.C40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.25 C 0.22 R 0.17 Q 0.14 W 0.1 E 0.07 V 0.01 C Shift Assignments>> CA :: 55.202 CB :: 32.487 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.372 HA :: 5.135 HB2 :: 2.630 HB3 :: 3.088 HG :: 0.880 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 :: 114.270 Ave N Shift Values>> N :: 120.17(4.64) 1.V41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.63 C 0.36 C Shift Assignments>> CA :: 61.843 CB :: 33.174 CG1 :: 21.441 CG2 :: 21.614 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 :: 8.011 HA :: 4.535 HB :: 1.877 HG11 :: 0.688 HG12 :: 0.688 HG13 :: 0.688 HG21 :: 0.746 HG22 :: 0.746 HG23 :: 0.746 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 118.960 Ave N Shift Values>> N :: 121.14(4.54) 1.V42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.91 A 0.04 V 0.04 HN Overlap>> 1.E51 1.E51 C Shift Assignments>> CA :: 57.809 CB :: 33.812 CG1 :: 22.903 CG2 :: 17.548 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 :: 8.655 HA :: 5.019 HB :: 1.383 HG11 :: 0.443 HG12 :: 0.443 HG13 :: 0.443 HG21 :: 0.256 HG22 :: 0.256 HG23 :: 0.256 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 119.332 Ave N Shift Values>> N :: 121.14(4.54) 1.V43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.55 V 0.43 C Shift Assignments>> CA :: 59.523 CB :: 33.705 CG1 :: 20.341 CG2 :: 21.210 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 :: 8.432 HA :: 4.532 HB :: 1.680 HG11 :: 0.671 HG12 :: 0.671 HG13 :: 0.671 HG21 :: 0.707 HG22 :: 0.707 HG23 :: 0.707 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 118.603 Ave N Shift Values>> N :: 121.14(4.54) 1.Y44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.63 C 0.36 C Shift Assignments>> CA :: 60.321 CB :: 38.012 CD1 :: 132.715 CD2 :: 132.715 CE1 :: 117.705 CE2 :: 117.705 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 :: 8.389 HA :: 4.441 HB2 :: 2.622 HB3 :: 2.977 HD1 :: 6.790 HD2 :: 6.790 HE1 :: 6.582 HE2 :: 6.582 HH :: 9.549 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 127.865 Ave N Shift Values>> N :: 120.52(4.2) 1.T45 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>> CA :: 64.779 CB :: 69.007 CG2 :: 22.479 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 :: 8.683 HA :: 3.870 HB :: 3.873 HG21 :: 1.228 HG22 :: 1.228 HG23 :: 1.228 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 125.838 Ave N Shift Values>> N :: 115.42(4.75) 1.G46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.87 L 0.07 C 0.03 C Shift Assignments>> CA :: 45.832 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 3.349 HA3 :: 4.009 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.Y47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.74 C 0.25 C Shift Assignments>> CA :: 59.883 CB :: 41.212 CD1 :: 132.723 CD2 :: 132.723 CE1 :: 118.407 CE2 :: 118.407 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 7.439 HA :: 4.248 HB2 :: 2.303 HB3 :: 3.042 HD1 :: 6.793 HD2 :: 6.793 HE1 :: 6.705 HE2 :: 6.705 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 :: 118.957 Ave N Shift Values>> N :: 120.52(4.2) 1.G48 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>> CA :: 45.725 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.421 HA2 :: 3.578 HA3 :: 4.117 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 103.996 Ave N Shift Values>> N :: 109.67(3.87) 1.N49 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> N 0.55 C 0.12 D 0.1 Y 0.08 F 0.07 E 0.02 L 0.02 C Shift Assignments>> CA :: 53.319 CB :: 38.030 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 :: 8.117 HA :: 4.724 HB2 :: 2.707 HB3 :: 2.742 HD21 :: 8.229 HD22 :: 4.984(S) 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 :: 115.998 ND2 :: 114.300 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.R50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 R 0.26 G 0.25 K 0.03 C Shift Assignments>> CA :: 54.040 CB :: 34.102 CG :: 27.143 CD :: 43.793 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.575 HA :: 5.792 HB2 :: 1.575 HB3 :: 1.575 HG2 :: 1.485 HG3 :: 1.570 HD2 :: 2.957 HD3 :: 3.143 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 :: 118.258 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.E51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.91 E 0.07 Q 0.01 HN Overlap>> 1.V42 1.V42 C Shift Assignments>> CA :: 55.690 CB :: 34.509 CG :: 35.752 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 :: 8.563 HA :: 4.700 HB2 :: 2.274 HB3 :: 2.274 HG2 :: 2.424 HG3 :: 2.483 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 :: 119.364 Ave N Shift Values>> N :: 120.67(3.48) 1.E52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.59 E 0.37 I 0.02 C Shift Assignments>> CA :: 55.807 CB :: 31.160 CG :: 37.594 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 :: 8.717 HA :: 5.278 HB2 :: 1.899 HB3 :: 1.964 HG2 :: 2.078 HG3 :: 2.273 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 124.656 Ave N Shift Values>> N :: 120.67(3.48) 1.Q53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.66 Q 0.29 K 0.03 E 0.01 C Shift Assignments>> CA :: 53.830 CB :: 32.012 CG :: 32.748 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 :: 9.108 HA :: 4.549 HB2 :: 1.238 HB3 :: 2.205 HG2 :: 1.901 HG3 :: 2.178 HE21 :: 7.111 HE22 :: 6.383 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 :: 123.072 NE2 :: 112.050 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.N54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.48 C 0.14 Y 0.1 D 0.1 F 0.08 E 0.03 L 0.02 C Shift Assignments>> CA :: 53.876 CB :: 38.004 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 :: 9.150 HA :: 4.839 HB2 :: 2.609 HB3 :: 2.996 HD21 :: 7.508 HD22 :: 6.974 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 :: 119.618 ND2 :: 114.615 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 L 0.38 R 0.13 G 0.01 C Shift Assignments>> CA :: 58.354 CB :: 42.391 CG :: 27.654 CD1 :: 25.539 CD2 :: 22.226 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 :: 8.412 HA :: 3.700 HB2 :: 1.506 HB3 :: 1.671 HG :: 1.066 HD11 :: 0.778 HD12 :: 0.778 HD13 :: 0.778 HD21 :: 0.659 HD22 :: 0.659 HD23 :: 0.659 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 :: 125.425 Ave N Shift Values>> N :: 121.86(3.9) 1.S56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 60.421 CB :: 63.152 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.770 HA :: 4.184 HB2 :: 3.849 HB3 :: 4.066 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 :: 110.955 Ave N Shift Values>> N :: 116.28(3.52) 1.D57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.25 L 0.25 K 0.17 F 0.09 Y 0.06 C 0.05 N 0.05 R 0.04 C Shift Assignments>> CA :: 54.751 CB :: 41.677 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 7.576 HA :: 4.867 HB2 :: 2.836 HB3 :: 2.985 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 119.775 Ave N Shift Values>> N :: 120.65(3.86) 1.L58 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> L 0.55 C 0.28 A 0.1 G 0.03 R 0.01 C Shift Assignments>> CA :: 55.548 CB :: 42.770 CG :: 26.102 CD1 :: 24.449 CD2 :: 21.738 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 :: 7.085 HA :: 4.132 HB2 :: 0.667 HB3 :: 1.560 HG :: 1.429 HD11 :: -0.246(S) HD12 :: -0.246(S) HD13 :: -0.246(S) HD21 :: 0.260 HD22 :: 0.260 HD23 :: 0.260 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 :: 120.614 Ave N Shift Values>> N :: 121.86(3.9) 1.L59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.46 G 0.3 C 0.16 R 0.05 A 0.01 C Shift Assignments>> CA :: 53.355 CB :: 44.321 CG :: 27.538 CD1 :: 25.769 CD2 :: 24.062 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 :: 8.369 HA :: 4.943 HB2 :: 1.635 HB3 :: 1.635 HG :: 1.632 HD11 :: 0.856 HD12 :: 0.856 HD13 :: 0.856 HD21 :: 0.906 HD22 :: 0.906 HD23 :: 0.906 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 :: 121.612 Ave N Shift Values>> N :: 121.86(3.9) 1.S60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 58.141 CB :: 62.654 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.491 HA :: 4.765 HB2 :: 3.868 HB3 :: 3.991 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 :: 115.901 Ave N Shift Values>> N :: 116.28(3.52) 1.P61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.74 C 0.25 C Shift Assignments>> CA :: 63.230 CB :: 32.170 CG :: 27.535 CD :: 50.794 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 :: 4.374 HB2 :: 1.989 HB3 :: 1.989 HG2 :: 1.930 HG3 :: 2.030 HD2 :: 3.979 HD3 :: 3.979 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.I62 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>> CA :: 61.414 CB :: 38.695 CG1 :: 27.392 CG2 :: 17.631 CD1 :: 13.184 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 :: 8.302 HA :: 4.098 HB :: 1.808 HG12 :: 1.151 HG13 :: 1.474 HG21 :: 0.882 HG22 :: 0.882 HG23 :: 0.882 HD11 :: 0.815 HD12 :: 0.815 HD13 :: 0.815 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 :: 121.494 Ave N Shift Values>> N :: 121.46(4.28) 1.C63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.17 W 0.15 K 0.15 Q 0.13 E 0.12 R 0.1 I 0.1 L 0.03 C Shift Assignments>> CA :: 58.461 CB :: 28.395 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.395 HA :: 4.514 HB2 :: 2.860 HB3 :: 2.937 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 :: 124.184 Ave N Shift Values>> N :: 120.17(4.64) 1.E64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 E 0.41 I 0.03 Q 0.01 C Shift Assignments>> CA :: 58.169 CB :: 31.307 CG :: 36.800 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 :: 8.076 HA :: 4.103 HB2 :: 1.851 HB3 :: 1.851 HG2 :: 2.160 HG3 :: 2.160 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 :: 128.613 Ave N Shift Values>> N :: 120.67(3.48) 2.DA21 Overall Status: Residue type DA2 not supported. ########################################################################### Overall Results: #Consistent: 61 #Clerical: 0 #Suspicious: 2 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 64 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 64 #Suspicious: 0 C Shift Results: #Consistent: 212 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 426 #Duplicate: 0 #Unknown: 0 #Suspicious: 8 #Anomalous: 1 N Shift Results: #Consistent: 68 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.E21 H = 5.025(S), Expected = 8.33, Std = 0.5900, ChiSquare = 2.1227e-08 1.E21 HB2 = -0.223(A), Expected = 2.02, Std = 0.2100, ChiSquare = 1.2498e-26 1.E21 HB3 = 0.403(S), Expected = 1.99, Std = 0.2300, ChiSquare = 5.2003e-12 1.E21 HG2 = 1.519(S), Expected = 2.27, Std = 0.2100, ChiSquare = 3.4864e-04 1.E21 HG3 = 1.519(S), Expected = 2.25, Std = 0.2200, ChiSquare = 8.9142e-04 1.N49 HD22 = 4.984(S), Expected = 7.14, Std = 0.4900, ChiSquare = 1.0825e-05 1.L58 HD11 = -0.246(S), Expected = 0.75, Std = 0.2800, ChiSquare = 3.7491e-04 1.L58 HD12 = -0.246(S), Expected = 0.75, Std = 0.2800, ChiSquare = 3.7491e-04 1.L58 HD13 = -0.246(S), Expected = 0.75, Std = 0.2800, ChiSquare = 3.7491e-04