Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.S1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.N2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.55 D 0.16 Y 0.09 F 0.09 L 0.04 E 0.01 M 0.01 C Shift Assignments>> C :: 175.512 CA :: 53.561 CB :: 38.532 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 :: 4.715 HB2 :: 2.819 HB3 :: 2.908 HD21 :: 7.659 HD22 :: 6.949 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 :: 112.814 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.E3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.52 I 0.35 K 0.07 Q 0.02 M 0.02 C Shift Assignments>> C :: 177.533 CA :: 59.741 CB :: 29.525 CG :: 36.592 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 :: 8.678 HA :: 3.964 HB2 :: 1.993 HB3 :: 1.993 HG2 :: 2.256 HG3 :: 2.256 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 :: 121.975 Ave N Shift Values>> N :: 120.67(3.48) 1.F4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.5 Y 0.49 HN Overlap>> 1.K90 1.K90 C Shift Assignments>> C :: 176.401 CA :: 61.819 CB :: 39.272 CD1 :: 131.875 CE2 :: 131.463 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 :: 8.073 HA :: 4.026 HB2 :: 3.043 HB3 :: 3.184 HD1 :: 7.127 HD2 :: 7.127 HE1 :: 6.972 HE2 :: 6.972 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 :: 121.093 Ave N Shift Values>> N :: 120.45(4.18) 1.L5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.98 C Shift Assignments>> C :: 179.302 CA :: 57.549 CB :: 41.521 CG :: 27.052 CD1 :: 24.265 CD2 :: 24.265 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 :: 7.862 HA :: 3.703 HB2 :: 1.599 HB3 :: 1.625 HG :: 1.631 HD11 :: 0.852 HD12 :: 0.852 HD13 :: 0.852 HD21 :: 0.852 HD22 :: 0.852 HD23 :: 0.852 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 :: 117.937 Ave N Shift Values>> N :: 121.86(3.9) 1.M6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.98 A 0.01 HN Overlap>> 1.E63 1.E63 C Shift Assignments>> C :: 179.562 CA :: 58.474 CB :: 31.854 CG :: 31.778 CE :: 16.737 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 :: 8.081 HA :: 4.184 HB2 :: 2.083 HB3 :: 2.087 HG2 :: 2.504 HG3 :: 2.599 HE1 :: 1.978 HE2 :: 1.978 HE3 :: 1.978 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 :: 117.939 Ave N Shift Values>> N :: 120.09(3.57) 1.K7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.62 R 0.35 G 0.01 C Shift Assignments>> C :: 179.978 CA :: 59.778 CB :: 32.170 CG :: 26.010 CD :: 29.465 CE :: 42.254 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 :: 8.002 HA :: 3.908 HB2 :: 1.859 HB3 :: 1.698 HG2 :: 1.389 HG3 :: 1.648 HD2 :: 1.561 HD3 :: 1.561 HE2 :: 2.878 HE3 :: 2.878 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 :: 120.976 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.I8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 177.286 CA :: 64.116 CB :: 36.726 CG1 :: 28.326 CG2 :: 16.905 CD1 :: 12.459 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 :: 7.422 HA :: 3.263 HB :: 1.735 HG12 :: 0.763 HG13 :: 0.265 HG21 :: 0.229 HG22 :: 0.229 HG23 :: 0.229 HD11 :: -0.165 HD12 :: -0.165 HD13 :: -0.165 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 :: 120.914 Ave N Shift Values>> N :: 121.46(4.28) 1.Q9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.31 Q 0.29 E 0.19 I 0.13 R 0.04 M 0.01 C Shift Assignments>> C :: 179.171 CA :: 59.972 CB :: 28.689 CG :: 34.467 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 :: 8.518 HA :: 3.782 HB2 :: 2.139 HB3 :: 2.072 HG2 :: 2.371 HG3 :: 2.209 HE21 :: 6.693 HE22 :: 7.158 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 :: 118.686 NE2 :: 109.837 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.T10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 176.513 CA :: 66.407 CB :: 68.833 CG2 :: 21.523 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 :: 8.459 HA :: 3.891 HB :: 4.114 HG21 :: 1.193 HG22 :: 1.193 HG23 :: 1.193 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 :: 116.120 Ave N Shift Values>> N :: 115.42(4.75) 1.A11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.49 A 0.44 I 0.04 C Shift Assignments>> C :: 180.199 CA :: 55.378 CB :: 18.628 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.734 HA :: 4.038 HB1 :: 1.582 HB2 :: 1.582 HB3 :: 1.582 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.368 Ave N Shift Values>> N :: 123.23(3.54) 1.I12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 178.264 CA :: 66.136 CB :: 38.204 CG1 :: 29.970 CG2 :: 17.155 CD1 :: 16.037 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 :: 8.314 HA :: 3.259 HB :: 1.742 HG12 :: 2.053 HG13 :: 2.053 HG21 :: 0.678 HG22 :: 0.678 HG23 :: 0.678 HD11 :: 0.710 HD12 :: 0.710 HD13 :: 0.710 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 :: 118.270 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 0.99 C Shift Assignments>> C :: 176.898 CA :: 61.813 CB :: 62.765 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.307 HA :: 4.142 HB2 :: 3.949 HB3 :: 3.948 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 :: 114.261 Ave N Shift Values>> N :: 116.28(3.52) 1.S14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.053 CA :: 60.981 CB :: 63.324 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.810 HA :: 4.301 HB2 :: 3.961 HB3 :: 3.961 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 :: 115.426 Ave N Shift Values>> N :: 116.28(3.52) 1.K15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 K 0.43 A 0.08 G 0.03 C Shift Assignments>> C :: 176.255 CA :: 53.518 CB :: 33.081 CG :: 23.335 CD :: 27.604 CE :: 42.251 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 :: 7.208 HA :: 4.544 HB2 :: 1.731 HB3 :: 1.975 HG2 :: 1.435 HG3 :: 1.435 HD2 :: 1.710 HD3 :: 1.710 HE2 :: 3.166 HE3 :: 3.166 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 :: 118.434 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.N16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.59 D 0.11 Y 0.1 F 0.08 E 0.03 L 0.02 M 0.02 C Shift Assignments>> C :: 174.434 CA :: 53.564 CB :: 37.999 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 :: 7.682 HA :: 4.586 HB2 :: 2.644 HB3 :: 2.851 HD21 :: 7.656 HD22 :: 7.656 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 :: 119.753 ND2 :: 109.072 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.R17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.29 K 0.19 R 0.17 H 0.17 Q 0.07 E 0.07 C Shift Assignments>> C :: 174.233 CA :: 54.555 CB :: 32.094 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 :: 8.226 HA :: 4.525 HB2 :: 1.686 HB3 :: 1.686 HG2 :: 1.512 HG3 :: 1.512 HD2 :: 3.179 HD3 :: 3.179 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 126.431 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.Y18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.99 C Shift Assignments>> CA :: 53.626 CB :: 38.630 CD2 :: 131.410 CE1 :: 117.780 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 :: 8.782 HA :: 4.617 HB2 :: 3.032 HB3 :: 3.367 HD1 :: 6.937 HD2 :: 6.937 HE1 :: 6.598 HE2 :: 6.598 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 128.316 Ave N Shift Values>> N :: 120.52(4.2) 1.P19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> CA :: 63.571 CB :: 32.200 CG :: 28.273 CD :: 50.500 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 :: 4.302 HB2 :: 2.445 HB3 :: 2.445 HG2 :: 1.842 HG3 :: 1.949 HD2 :: 3.088 HD3 :: 4.200 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.K20 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable C Shift Assignments>> C :: 178.286 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) 1.M21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.74 I 0.2 A 0.04 C Shift Assignments>> CA :: 57.287 CE :: 16.736 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 :: 8.860 HA :: 4.199 HB2 :: 1.957 HB3 :: 1.957 HE1 :: 1.962 HE2 :: 1.962 HE3 :: 1.962 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 :: 114.366 Ave N Shift Values>> N :: 120.09(3.57) 1.A22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.69 M 0.27 I 0.01 C Shift Assignments>> C :: 178.032 CA :: 54.283 CB :: 19.021 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 6.977 HA :: 4.079 HB1 :: 1.430 HB2 :: 1.430 HB3 :: 1.430 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 117.684 Ave N Shift Values>> N :: 123.23(3.54) 1.Q23 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> K 0.4 Q 0.33 R 0.13 E 0.04 M 0.03 I 0.03 P 0.01 C Shift Assignments>> C :: 179.440 CA :: 59.478 CB :: 28.437 CG :: 33.363 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 :: 7.593 HA :: 3.632 HB2 :: 1.776 HB3 :: 1.902 HG2 :: 1.282(S) HG3 :: 1.282(S) HE21 :: 6.774 HE22 :: 6.827 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 :: 118.431 NE2 :: 111.914 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.I24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 177.541 CA :: 63.989 CB :: 38.149 CG1 :: 28.275 CG2 :: 17.209 CD1 :: 13.525 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 :: 8.221 HA :: 3.799 HB :: 1.830 HG12 :: 1.209 HG13 :: 1.455 HG21 :: 0.846 HG22 :: 0.846 HG23 :: 0.846 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 :: 117.124 Ave N Shift Values>> N :: 121.46(4.28) 1.R25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.69 K 0.21 G 0.08 C Shift Assignments>> C :: 176.070 CA :: 55.878 CB :: 31.000 CG :: 28.031 CD :: 43.285 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 :: 7.178 HA :: 4.287 HB2 :: 2.024 HB3 :: 2.024 HG2 :: 1.496 HG3 :: 1.587 HD2 :: 3.080 HD3 :: 3.184 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 :: 117.167 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.G26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.92 L 0.05 C Shift Assignments>> C :: 174.033 CA :: 46.672 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.764 HA2 :: 3.881 HA3 :: 3.585 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.751 Ave N Shift Values>> N :: 109.67(3.87) 1.I27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 174.471 CA :: 61.668 CB :: 38.029 CG1 :: 27.206 CG2 :: 16.901 CD1 :: 12.944 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 :: 8.219 HA :: 3.999 HB :: 1.616 HG12 :: 1.037 HG13 :: 1.390 HG21 :: 0.767 HG22 :: 0.767 HG23 :: 0.767 HD11 :: 0.730 HD12 :: 0.730 HD13 :: 0.730 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 :: 121.568 Ave N Shift Values>> N :: 121.46(4.28) 1.E28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.64 E 0.34 C Shift Assignments>> C :: 175.126 CA :: 54.774 CB :: 34.313 CG :: 36.799 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 :: 8.401 HA :: 4.466 HB2 :: 2.263 HB3 :: 2.031 HG2 :: 1.978 HG3 :: 2.032 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 :: 126.846 Ave N Shift Values>> N :: 120.67(3.48) 1.G29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.9 L 0.07 C Shift Assignments>> C :: 170.452 CA :: 45.809 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.488 HA2 :: 4.071 HA3 :: 4.161 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.086 Ave N Shift Values>> N :: 109.67(3.87) 1.E30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.54 E 0.45 C Shift Assignments>> C :: 174.209 CA :: 55.674 CB :: 33.239 CG :: 37.517 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 :: 9.458 HA :: 5.025 HB2 :: 1.793 HB3 :: 1.793 HG2 :: 1.788 HG3 :: 1.788 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 :: 121.308 Ave N Shift Values>> N :: 120.67(3.48) 1.V31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.98 I 0.01 C Shift Assignments>> C :: 174.137 CA :: 61.018 CB :: 34.667 CG1 :: 22.964 CG2 :: 19.639 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 :: 9.018 HA :: 4.339 HB :: 2.016 HG11 :: 0.916 HG12 :: 0.916 HG13 :: 0.916 HG21 :: 0.896 HG22 :: 0.896 HG23 :: 0.896 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 :: 127.611 Ave N Shift Values>> N :: 121.14(4.54) 1.L32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.68 R 0.12 G 0.1 A 0.08 C Shift Assignments>> C :: 175.248 CA :: 54.226 CB :: 43.322 CG :: 27.067 CD1 :: 25.808 CD2 :: 22.747 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 :: 9.045 HA :: 4.813 HB2 :: 1.334 HB3 :: 1.873 HG :: 1.099 HD11 :: 0.727 HD12 :: 0.727 HD13 :: 0.727 HD21 :: 0.620 HD22 :: 0.620 HD23 :: 0.620 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 :: 129.637 Ave N Shift Values>> N :: 121.86(3.9) 1.V33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 174.234 CA :: 60.267 CB :: 34.457 CG1 :: 22.947 CG2 :: 21.293 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 :: 8.519 HA :: 5.001 HB :: 2.039 HG11 :: 0.916 HG12 :: 0.916 HG13 :: 0.916 HG21 :: 0.925 HG22 :: 0.925 HG23 :: 0.925 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 :: 126.049 Ave N Shift Values>> N :: 121.14(4.54) 1.S34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.87 T 0.12 C Shift Assignments>> C :: 172.998 CA :: 55.530 CB :: 66.696 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.363 HA :: 5.621 HB2 :: 3.481 HB3 :: 3.943 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 :: 119.057 Ave N Shift Values>> N :: 116.28(3.52) 1.F35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.51 F 0.48 C Shift Assignments>> C :: 172.313 CA :: 56.777 CB :: 39.900 CD2 :: 132.328 CE1 :: 130.191 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 :: 8.128 HA :: 4.904 HB2 :: 2.813 HB3 :: 3.521 HD1 :: 6.818 HD2 :: 6.818 HE1 :: 6.842 HE2 :: 6.842 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 :: 113.759 Ave N Shift Values>> N :: 120.45(4.18) 1.T36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 173.847 CA :: 61.390 CB :: 71.513 CG2 :: 22.610 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 :: 8.940 HA :: 5.060 HB :: 3.972 HG21 :: 0.876 HG22 :: 0.876 HG23 :: 0.876 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 :: 118.638 Ave N Shift Values>> N :: 115.42(4.75) 1.I37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 HN Overlap>> 1.N38 1.N38 C Shift Assignments>> C :: 174.866 CA :: 60.612 CB :: 39.309 CG1 :: 27.488 CG2 :: 17.698 CD1 :: 15.975 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 :: 8.841 HA :: 4.956 HB :: 1.760 HG12 :: 1.187 HG13 :: 1.795 HG21 :: 1.118 HG22 :: 1.118 HG23 :: 1.118 HD11 :: 0.922 HD12 :: 0.922 HD13 :: 0.922 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 :: 123.922 Ave N Shift Values>> N :: 121.46(4.28) 1.N38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.58 D 0.41 HN Overlap>> 1.I37 1.I37 C Shift Assignments>> C :: 176.429 CA :: 53.376 CB :: 40.587 CG :: 176.799 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 :: 8.868 HA :: 4.826 HB2 :: 2.705 HB3 :: 2.853 HD21 :: 6.795 HD22 :: 7.145 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 :: 123.928 ND2 :: 116.128 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.A39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.5 M 0.47 I 0.01 C Shift Assignments>> C :: 176.768 CA :: 54.467 CB :: 17.988 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.252 HA :: 3.903 HB1 :: 1.210 HB2 :: 1.210 HB3 :: 1.210 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.641 Ave N Shift Values>> N :: 123.23(3.54) 1.D40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.41 D 0.3 L 0.1 F 0.08 Y 0.07 C Shift Assignments>> C :: 177.680 CA :: 53.237 CB :: 39.724 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 :: 7.489 HA :: 4.440 HB2 :: 3.003 HB3 :: 2.531 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 :: 112.074 Ave N Shift Values>> N :: 120.65(3.86) 1.G41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.75 L 0.16 R 0.04 F 0.01 D 0.01 C Shift Assignments>> C :: 173.598 CA :: 44.943 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.631 HA2 :: 3.581 HA3 :: 4.291 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.836 Ave N Shift Values>> N :: 109.67(3.87) 1.S42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.395 CA :: 58.697 CB :: 64.332 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.294 HA :: 4.205 HB2 :: 3.799 HB3 :: 3.901 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 :: 116.951 Ave N Shift Values>> N :: 116.28(3.52) 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 :: 176.580 CA :: 60.902 CB :: 32.921 CG1 :: 21.832 CG2 :: 23.041 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 :: 8.406 HA :: 5.394 HB :: 1.836 HG11 :: 0.825 HG12 :: 0.825 HG13 :: 0.825 HG21 :: 1.109 HG22 :: 1.109 HG23 :: 1.109 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 :: 123.257 Ave N Shift Values>> N :: 121.14(4.54) 1.T44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 172.863 CA :: 59.454 CB :: 72.156 CG2 :: 21.493 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 9.126 HA :: 4.717 HB :: 4.257 HG21 :: 0.978 HG22 :: 0.978 HG23 :: 0.978 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 :: 118.429 Ave N Shift Values>> N :: 115.42(4.75) 1.D45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.27 N 0.23 F 0.16 Y 0.15 L 0.13 I 0.01 C Shift Assignments>> C :: 174.337 CA :: 54.911 CB :: 39.698 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 :: 8.700 HA :: 4.160 HB2 :: 2.637 HB3 :: 2.808 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 116.747 Ave N Shift Values>> N :: 120.65(3.86) 1.I46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 177.515 CA :: 62.412 CB :: 37.956 CG1 :: 28.003 CG2 :: 18.931 CD1 :: 14.391 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 :: 8.148 HA :: 4.707 HB :: 1.678 HG12 :: 0.974 HG13 :: 1.494 HG21 :: 0.812 HG22 :: 0.812 HG23 :: 0.812 HD11 :: 0.664 HD12 :: 0.664 HD13 :: 0.664 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 :: 118.286 Ave N Shift Values>> N :: 121.46(4.28) 1.K47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.87 R 0.06 A 0.03 G 0.02 C Shift Assignments>> C :: 174.431 CA :: 55.542 CB :: 36.005 CG :: 23.760 CD :: 29.321 CE :: 42.065 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 :: 9.338 HA :: 4.650 HB2 :: 1.592 HB3 :: 1.722 HG2 :: 1.106 HG3 :: 1.295 HD2 :: 1.499 HD3 :: 1.499 HE2 :: 2.809 HE3 :: 2.809 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 :: 127.632 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 176.581 CA :: 63.642 CB :: 32.210 CG1 :: 21.524 CG2 :: 22.453 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 :: 8.717 HA :: 4.005 HB :: 1.932 HG11 :: 0.679 HG12 :: 0.679 HG13 :: 0.679 HG21 :: 0.874 HG22 :: 0.874 HG23 :: 0.874 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 :: 122.143 Ave N Shift Values>> N :: 121.14(4.54) 1.V49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 176.039 CA :: 63.326 CB :: 32.825 CG1 :: 21.744 CG2 :: 21.579 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 :: 9.195 HA :: 4.040 HB :: 1.847 HG11 :: 0.845 HG12 :: 0.845 HG13 :: 0.845 HG21 :: 0.809 HG22 :: 0.809 HG23 :: 0.809 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 :: 126.807 Ave N Shift Values>> N :: 121.14(4.54) 1.K50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.83 R 0.14 G 0.01 C Shift Assignments>> C :: 173.409 CA :: 55.882 CB :: 35.684 CG :: 24.585 CD :: 29.249 CE :: 42.018 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 :: 7.601 HA :: 4.436 HB2 :: 1.741 HB3 :: 1.741 HG2 :: 1.339 HG3 :: 1.339 HD2 :: 1.594 HD3 :: 1.594 HE2 :: 2.912 HE3 :: 2.912 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 :: 118.806 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.S51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.392 CA :: 56.685 CB :: 64.726 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.472 HA :: 5.001 HB2 :: 3.508 HB3 :: 3.804 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 :: 116.634 Ave N Shift Values>> N :: 116.28(3.52) 1.N52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.78 D 0.09 Y 0.03 F 0.03 L 0.01 M 0.01 C Shift Assignments>> C :: 175.757 CA :: 51.422 CB :: 38.113 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 :: 7.889 HA :: 5.037 HB2 :: 3.304 HB3 :: 2.781 HD21 :: 6.859 HD22 :: 7.401 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 :: 124.021 ND2 :: 108.085 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.T53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.87 A 0.12 C Shift Assignments>> C :: 174.032 CA :: 58.659 CB :: 69.709 CG2 :: 19.442 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 :: 8.538 HA :: 4.920 HB :: 4.061 HG21 :: 1.066 HG22 :: 1.066 HG23 :: 1.066 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 :: 116.734 Ave N Shift Values>> N :: 115.42(4.75) 1.T54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 175.718 CA :: 60.014 CB :: 70.606 CG2 :: 21.863 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 :: 8.525 HA :: 4.592 HB :: 4.441 HG21 :: 1.148 HG22 :: 1.148 HG23 :: 1.148 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 :: 113.011 Ave N Shift Values>> N :: 115.42(4.75) 1.D55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.31 Y 0.27 L 0.12 D 0.1 K 0.08 I 0.07 N 0.01 C Shift Assignments>> C :: 177.008 CA :: 57.797 CB :: 40.595 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 :: 8.435 HA :: 4.167 HB2 :: 2.348 HB3 :: 2.513 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 :: 119.162 Ave N Shift Values>> N :: 120.65(3.86) 1.I56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 177.435 CA :: 64.374 CB :: 37.495 CG1 :: 28.833 CG2 :: 17.272 CD1 :: 13.731 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 :: 7.875 HA :: 3.891 HB :: 1.671 HG12 :: 0.971 HG13 :: 1.493 HG21 :: 0.737 HG22 :: 0.737 HG23 :: 0.737 HD11 :: 0.746 HD12 :: 0.746 HD13 :: 0.746 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 117.413 Ave N Shift Values>> N :: 121.46(4.28) 1.L57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.76 A 0.23 C Shift Assignments>> C :: 177.649 CA :: 55.835 CB :: 40.061 CG :: 26.708 CD1 :: 24.843 CD2 :: 21.354 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 6.832 HA :: 4.035 HB2 :: 1.659 HB3 :: 0.783 HG :: 1.124 HD11 :: 0.555 HD12 :: 0.555 HD13 :: 0.555 HD21 :: -0.190 HD22 :: -0.190 HD23 :: -0.190 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 :: 118.969 Ave N Shift Values>> N :: 121.86(3.9) 1.N58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.29 Y 0.24 F 0.16 N 0.09 M 0.07 I 0.06 D 0.02 K 0.02 L 0.01 C Shift Assignments>> C :: 177.360 CA :: 56.558 CB :: 37.212 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 :: 7.900 HA :: 4.316 HB2 :: 2.684 HB3 :: 2.786 HD21 :: 6.408 HD22 :: 7.526 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 :: 120.777 ND2 :: 107.315 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.H59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.21 R 0.16 H 0.16 Q 0.15 K 0.14 I 0.07 M 0.04 V 0.03 C Shift Assignments>> CA :: 58.821 CB :: 29.810 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 :: 8.570 HA :: 4.227 HB2 :: 3.082 HB3 :: 3.120 HD2 :: 6.909 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 :: 115.159 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.A60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.63 A 0.32 I 0.04 C Shift Assignments>> C :: 179.758 CA :: 55.220 CB :: 17.673 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.018 HA :: 4.102 HB1 :: 1.471 HB2 :: 1.471 HB3 :: 1.471 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.678 Ave N Shift Values>> N :: 123.23(3.54) 1.A61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.51 A 0.43 I 0.03 C Shift Assignments>> C :: 178.858 CA :: 55.281 CB :: 18.465 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.176 HA :: 4.070 HB1 :: 1.506 HB2 :: 1.506 HB3 :: 1.506 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.184 Ave N Shift Values>> N :: 123.23(3.54) 1.L62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.94 R 0.04 C Shift Assignments>> C :: 180.041 CA :: 58.092 CB :: 41.633 CG :: 26.381 CD1 :: 23.363 CD2 :: 25.588 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 :: 7.372 HA :: 3.783 HB2 :: 1.314 HB3 :: 1.885 HG :: 1.848 HD11 :: 0.709 HD12 :: 0.709 HD13 :: 0.709 HD21 :: 0.827 HD22 :: 0.827 HD23 :: 0.827 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 :: 115.698 Ave N Shift Values>> N :: 121.86(3.9) 1.E63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.56 I 0.2 K 0.13 Q 0.07 M 0.02 HN Overlap>> 1.M6 1.M6 C Shift Assignments>> C :: 178.942 CA :: 58.762 CB :: 29.325 CG :: 36.225 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 :: 8.143 HA :: 3.833 HB2 :: 2.006 HB3 :: 2.006 HG2 :: 2.127 HG3 :: 2.127 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 :: 117.924 Ave N Shift Values>> N :: 120.67(3.48) 1.A64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.7 A 0.24 I 0.05 C Shift Assignments>> C :: 178.775 CA :: 55.459 CB :: 17.329 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.083 HA :: 3.926 HB1 :: 1.459 HB2 :: 1.459 HB3 :: 1.459 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.790 Ave N Shift Values>> N :: 123.23(3.54) 1.I65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 177.417 CA :: 64.084 CB :: 36.257 CG1 :: 28.107 CG2 :: 16.890 CD1 :: 12.585 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 :: 7.154 HA :: 3.323 HB :: 1.814 HG12 :: 1.295 HG13 :: 1.347 HG21 :: 0.154 HG22 :: 0.154 HG23 :: 0.154 HD11 :: 0.581 HD12 :: 0.581 HD13 :: 0.581 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 :: 114.114 Ave N Shift Values>> N :: 121.46(4.28) 1.K66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.78 R 0.2 G 0.01 C Shift Assignments>> C :: 180.041 CA :: 59.973 CB :: 32.434 CG :: 25.618 CD :: 29.417 CE :: 41.971 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 :: 7.607 HA :: 3.587 HB2 :: 1.705 HB3 :: 1.770 HG2 :: 1.336 HG3 :: 1.336 HD2 :: 1.556 HD3 :: 1.556 HE2 :: 2.854 HE3 :: 2.854 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 :: 117.018 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.S67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.438 CA :: 60.924 CB :: 63.580 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.539 HA :: 4.182 HB2 :: 3.799 HB3 :: 3.939 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 :: 113.403 Ave N Shift Values>> N :: 116.28(3.52) 1.A68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.93 M 0.03 L 0.02 C Shift Assignments>> C :: 176.915 CA :: 51.958 CB :: 20.306 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.541 HA :: 3.913 HB1 :: 1.104 HB2 :: 1.104 HB3 :: 1.104 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.701 Ave N Shift Values>> N :: 123.23(3.54) 1.A69 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> A 0.5 M 0.46 I 0.02 C Shift Assignments>> C :: 179.262 CA :: 54.646 CB :: 18.183 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 6.953 HA :: 1.877(S) HB1 :: 1.064 HB2 :: 1.064 HB3 :: 1.064 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.321 Ave N Shift Values>> N :: 123.23(3.54) 1.H70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.19 Q 0.18 R 0.15 E 0.14 H 0.13 I 0.09 L 0.05 M 0.02 C Shift Assignments>> CA :: 57.877 CB :: 28.267 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 :: 8.174 HA :: 4.285 HB2 :: 2.875 HB3 :: 3.136 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 :: 113.575 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.L71 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> L 0.61 A 0.34 G 0.03 C Shift Assignments>> C :: 177.735 CA :: 53.902 CB :: 42.272 CG :: 25.610 CD1 :: 22.219 CD2 :: 22.204 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 :: 7.722 HA :: 4.078 HB2 :: 1.385 HB3 :: 1.672 HG :: 0.242(S) HD11 :: 0.592 HD12 :: 0.592 HD13 :: 0.592 HD21 :: 0.662 HD22 :: 0.662 HD23 :: 0.662 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 :: 119.970 Ave N Shift Values>> N :: 121.86(3.9) 1.F72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.46 H 0.44 F 0.09 C Shift Assignments>> C :: 173.446 CA :: 52.357 CB :: 35.143 CD2 :: 129.963 CE2 :: 131.374 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 7.214 HA :: 4.544 HB2 :: 2.955 HB3 :: 3.207 HD1 :: 6.838 HD2 :: 6.838 HE1 :: 6.887 HE2 :: 6.887 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 119.707 Ave N Shift Values>> N :: 120.45(4.18) 1.P73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 174.345 CA :: 61.770 CB :: 31.537 CG :: 27.107 CD :: 49.680 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 :: 4.457 HB2 :: 1.890 HB3 :: 2.210 HG2 :: 1.628 HG3 :: 1.716 HD2 :: 3.071 HD3 :: 3.539 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.K74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.31 K 0.19 H 0.15 R 0.15 Q 0.11 E 0.05 C Shift Assignments>> C :: 175.759 CA :: 53.786 CB :: 32.419 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 :: 8.111 HA :: 4.560 HB2 :: 1.711 HB3 :: 1.745 HG2 :: 1.338 HG3 :: 1.338 HD2 :: 1.643 HD3 :: 1.643 HE2 :: 2.912 HE3 :: 3.151 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 :: 119.737 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.P75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 175.366 CA :: 61.923 CB :: 32.292 CG :: 26.782 CD :: 50.335 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 :: 4.450 HB2 :: 1.661 HB3 :: 2.255 HG2 :: 1.538 HG3 :: 1.773 HD2 :: 3.706 HD3 :: 4.016 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.E76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.65 I 0.15 K 0.08 M 0.06 Q 0.03 C Shift Assignments>> C :: 175.941 CA :: 57.981 CB :: 29.885 CG :: 36.709 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 :: 8.388 HA :: 3.982 HB2 :: 1.806 HB3 :: 1.992 HG2 :: 2.199 HG3 :: 2.199 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 :: 116.772 Ave N Shift Values>> N :: 120.67(3.48) 1.E77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.73 E 0.13 Q 0.12 C Shift Assignments>> C :: 173.109 CA :: 53.494 CB :: 32.552 CG :: 34.976 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 :: 7.393 HA :: 4.387 HB2 :: 1.802 HB3 :: 1.966 HG2 :: 1.977 HG3 :: 1.977 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 :: 114.158 Ave N Shift Values>> N :: 120.67(3.48) 1.T78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 174.377 CA :: 64.382 CB :: 69.569 CG2 :: 22.541 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 :: 8.292 HA :: 4.319 HB :: 3.819 HG21 :: 0.849 HG22 :: 0.849 HG23 :: 0.849 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 :: 116.558 Ave N Shift Values>> N :: 115.42(4.75) 1.V79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 172.631 CA :: 59.671 CB :: 35.594 CG1 :: 20.603 CG2 :: 21.035 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 :: 8.717 HA :: 4.308 HB :: 1.846 HG11 :: 0.815 HG12 :: 0.815 HG13 :: 0.815 HG21 :: 0.816 HG22 :: 0.816 HG23 :: 0.816 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 :: 124.084 Ave N Shift Values>> N :: 121.14(4.54) 1.H80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.99 C Shift Assignments>> CA :: 54.668 CB :: 30.074 CD2 :: 121.192 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 :: 8.393 HA :: 4.945 HB2 :: 2.877 HB3 :: 3.038 HD2 :: 7.022 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 :: 123.813 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.L81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.7 L 0.27 R 0.01 C Shift Assignments>> C :: 175.731 CA :: 53.601 CB :: 45.350 CG :: 27.548 CD1 :: 26.475 CD2 :: 24.422 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 :: 8.571 HA :: 4.548 HB2 :: 0.499 HB3 :: 0.776 HG :: 1.207 HD11 :: 0.594 HD12 :: 0.594 HD13 :: 0.594 HD21 :: 0.687 HD22 :: 0.687 HD23 :: 0.687 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 :: 125.108 Ave N Shift Values>> N :: 121.86(3.9) 1.K82 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 :: 175.310 CA :: 55.511 CB :: 34.508 CG :: 24.949 CD :: 29.858 CE :: 41.790 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 :: 7.882 HA :: 5.073 HB2 :: 1.416 HB3 :: 1.533 HG2 :: 1.097 HG3 :: 1.276 HD2 :: 1.517 HD3 :: 1.517 HE2 :: 2.834 HE3 :: 2.834 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 :: 119.517 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.I83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.48 A 0.48 G 0.03 C Shift Assignments>> C :: 173.096 CA :: 56.173 CB :: 42.068 CG1 :: 27.046 CG2 :: 17.081 CD1 :: 12.441 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 :: 8.971 HA :: 4.766 HB :: 1.768 HG12 :: 1.326 HG13 :: 1.108 HG21 :: 0.797 HG22 :: 0.797 HG23 :: 0.797 HD11 :: 0.680 HD12 :: 0.680 HD13 :: 0.680 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 :: 123.129 Ave N Shift Values>> N :: 121.46(4.28) 1.P84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 176.228 CA :: 61.180 CB :: 31.287 CG :: 26.674 CD :: 50.904 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 :: 5.028 HB2 :: 1.713 HB3 :: 1.941 HG2 :: 1.922 HG3 :: 2.140 HD2 :: 3.603 HD3 :: 3.745 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.I85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 173.494 CA :: 60.924 CB :: 38.685 CG2 :: 16.634 CD1 :: 13.554 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 :: 9.254 HA :: 3.901 HB :: 1.748 HG12 :: 0.987 HG13 :: 0.987 HG21 :: 0.372 HG22 :: 0.372 HG23 :: 0.372 HD11 :: 0.716 HD12 :: 0.716 HD13 :: 0.716 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 :: 126.457 Ave N Shift Values>> N :: 121.46(4.28) 1.A86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.91 L 0.07 C Shift Assignments>> C :: 175.981 CA :: 50.605 CB :: 21.311 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.085 HA :: 4.859 HB1 :: 1.185 HB2 :: 1.185 HB3 :: 1.185 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 128.896 Ave N Shift Values>> N :: 123.23(3.54) 1.Y87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.99 C Shift Assignments>> C :: 174.980 CA :: 57.588 CB :: 39.197 CD1 :: 133.916 CE1 :: 118.479 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 :: 8.879 HA :: 4.207 HB2 :: 2.089 HB3 :: 2.454 HD1 :: 6.367 HD2 :: 6.367 HE1 :: 6.370 HE2 :: 6.370 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 121.296 Ave N Shift Values>> N :: 120.52(4.2) 1.S88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.027 CA :: 56.235 CB :: 65.224 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.648 HA :: 4.982 HB2 :: 3.645 HB3 :: 3.645 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 :: 118.577 Ave N Shift Values>> N :: 116.28(3.52) 1.L89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.9 R 0.05 A 0.02 G 0.01 C Shift Assignments>> C :: 177.181 CA :: 55.249 CB :: 42.076 CG :: 26.536 CD1 :: 23.585 CD2 :: 25.442 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 :: 9.549 HA :: 4.295 HB2 :: 1.501 HB3 :: 1.501 HG :: 1.745 HD11 :: 0.639 HD12 :: 0.639 HD13 :: 0.639 HD21 :: 0.759 HD22 :: 0.759 HD23 :: 0.759 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 :: 127.764 Ave N Shift Values>> N :: 121.86(3.9) 1.K90 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.F4 1.F4 C Shift Assignments>> C :: 176.161 CA :: 56.276 CB :: 33.275 CG :: 24.462 CD :: 29.022 CE :: 41.967 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 :: 8.046 HA :: 4.249 HB2 :: 1.655 HB3 :: 1.752 HG2 :: 1.337 HG3 :: 1.337 HD2 :: 1.595 HD3 :: 1.595 HE2 :: 2.924 HE3 :: 2.924 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 121.115 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.62 M 0.21 Q 0.06 K 0.05 I 0.02 C Shift Assignments>> C :: 175.158 CA :: 56.283 CB :: 30.656 CG :: 36.363 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 :: 8.400 HA :: 4.272 HB2 :: 1.823 HB3 :: 2.019 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 :: 123.436 Ave N Shift Values>> N :: 120.67(3.48) 1.D92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.27 K 0.21 D 0.17 R 0.13 F 0.1 Y 0.07 N 0.01 C Shift Assignments>> C :: 180.740 CA :: 55.653 CB :: 42.182 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 :: 7.943 HA :: 4.288 HB2 :: 2.492 HB3 :: 2.558 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 :: 127.018 Ave N Shift Values>> N :: 120.65(3.86) ########################################################################### Overall Results: #Consistent: 89 #Clerical: 0 #Suspicious: 3 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 90 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 2 Shift Relative Order (SRO) Results: #Consistent: 92 #Suspicious: 0 C Shift Results: #Consistent: 384 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 652 #Duplicate: 0 #Unknown: 0 #Suspicious: 4 #Anomalous: 0 N Shift Results: #Consistent: 92 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.Q23 HG2 = 1.282(S), Expected = 2.32, Std = 0.2700, ChiSquare = 1.2083e-04 1.Q23 HG3 = 1.282(S), Expected = 2.29, Std = 0.2900, ChiSquare = 5.0921e-04 1.A69 HA = 1.877(S), Expected = 4.26, Std = 0.4400, ChiSquare = 6.0978e-08 1.L71 HG = 0.242(S), Expected = 1.51, Std = 0.3300, ChiSquare = 1.2183e-04