Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.S1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.11 K 0.11 Q 0.11 H 0.1 E 0.09 M 0.09 C 0.07 F 0.07 L 0.07 Y 0.06 S 0.04 N 0.01 C Shift Assignments>> CA :: 56.759 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.378 HA :: 4.956 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 :: 116.877 Ave N Shift Values>> N :: 116.28(3.52) 1.P2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.85 C 0.14 C Shift Assignments>> C :: 178.970 CA :: 65.150 CB :: 31.996 CG :: 27.841 CD :: 50.736 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 :: 4.483 HB2 :: 2.029 HB3 :: 2.461 HG2 :: 2.150 HG3 :: 2.247 HD2 :: 4.043 HD3 :: 4.014 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.Q3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 Q 0.2 K 0.18 E 0.15 I 0.07 R 0.03 C Shift Assignments>> C :: 178.307 CA :: 58.833 CB :: 28.168 CG :: 34.744 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 :: 8.568 HA :: 4.188 HB2 :: 2.210 HB3 :: 2.129 HG2 :: 2.549 HE21 :: 7.607 HE22 :: 6.965 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 117.574 NE2 :: 112.242 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.E4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 E 0.39 I 0.1 K 0.04 M 0.03 Q 0.01 HN Overlap>> 1.C54 1.C54 C Shift Assignments>> C :: 178.224 CA :: 58.466 CB :: 30.016 CG :: 36.764 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 :: 8.018 HA :: 4.286 HG2 :: 2.419 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.318 Ave N Shift Values>> N :: 120.67(3.48) 1.S5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 177.153 CA :: 61.149 CB :: 63.155 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.453 HA :: 4.320 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 :: 115.732 Ave N Shift Values>> N :: 116.28(3.52) 1.R6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 C 0.43 G 0.06 K 0.05 C Shift Assignments>> CA :: 58.651 CB :: 30.219 CG :: 27.531 CD :: 43.305 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 :: 8.140 HA :: 4.242 HG2 :: 1.822 HD2 :: 3.287 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 :: 122.216 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.R7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 R 0.43 G 0.06 K 0.04 HN Overlap>> 1.N25 1.N25 C Shift Assignments>> C :: 178.455 CA :: 59.391 CB :: 30.169 CG :: 27.530 CD :: 43.304 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 :: 7.889 HA :: 4.071 HG2 :: 1.645 HG3 :: 1.821 HD2 :: 3.287 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 :: 120.257 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.L8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.53 C 0.41 R 0.03 C Shift Assignments>> C :: 179.054 CA :: 57.415 CB :: 41.916 CG :: 27.371 CD1 :: 23.629 CD2 :: 24.952 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 :: 8.188 HA :: 4.223 HB2 :: 1.877 HB3 :: 1.690 HG :: 1.705 HD11 :: 0.961 HD12 :: 0.961 HD13 :: 0.961 HD21 :: 1.019 HD22 :: 1.019 HD23 :: 1.019 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 :: 120.169 Ave N Shift Values>> N :: 121.86(3.9) 1.S9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 177.275 CA :: 61.160 CB :: 63.081 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.084 HA :: 4.320 HB2 :: 4.377 HB3 :: 4.110 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 :: 115.508 Ave N Shift Values>> N :: 116.28(3.52) 1.I10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.56 I 0.42 C Shift Assignments>> C :: 177.752 CA :: 64.909 CB :: 33.141 CG1 :: 27.759 CG2 :: 17.077 CD1 :: 12.883 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 :: 8.154 HA :: 3.818 HG12 :: 1.522 HG13 :: 1.522 HG21 :: 0.846 HG22 :: 0.846 HG23 :: 0.846 HD11 :: 0.684 HD12 :: 0.684 HD13 :: 0.684 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 :: 123.199 Ave N Shift Values>> N :: 121.46(4.28) 1.Q11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 Q 0.21 K 0.2 E 0.06 R 0.06 I 0.05 C Shift Assignments>> C :: 179.043 CA :: 59.521 CB :: 28.149 CG :: 34.052 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 :: 8.131 HA :: 4.083 HG2 :: 2.570 HE21 :: 7.578 HE22 :: 6.936 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 :: 119.475 NE2 :: 111.702 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.R12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 R 0.41 G 0.08 K 0.04 C Shift Assignments>> C :: 179.494 CA :: 59.164 CB :: 30.032 CG :: 27.831 CD :: 43.486 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 :: 8.215 HA :: 4.254 HG2 :: 1.948 HG3 :: 1.789 HD2 :: 3.335 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 119.328 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.C13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.48 I 0.38 C 0.11 R 0.01 C Shift Assignments>> C :: 177.663 CA :: 63.169 CB :: 27.117 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.085 HA :: 4.329 HB2 :: 2.978 HB3 :: 3.297 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 :: 119.774 Ave N Shift Values>> N :: 120.17(4.64) 1.I14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.81 C 0.18 C Shift Assignments>> C :: 177.588 CA :: 64.950 CB :: 37.225 CG1 :: 29.580 CG2 :: 18.659 CD1 :: 14.251 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 :: 8.695 HA :: 3.862 HG12 :: 1.421 HG13 :: 1.421 HG21 :: 1.602 HG22 :: 1.602 HG23 :: 1.602 HD11 :: 1.092 HD12 :: 1.092 HD13 :: 1.092 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 :: 120.504 Ave N Shift Values>> N :: 121.46(4.28) 1.Q15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 Q 0.21 K 0.19 E 0.06 R 0.06 I 0.05 HN Overlap>> 1.N51 1.N51 C Shift Assignments>> C :: 179.606 CA :: 59.406 CB :: 28.030 CG :: 34.125 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 :: 8.304 HA :: 4.188 HB2 :: 2.390 HB3 :: 2.287 HG2 :: 2.696 HG3 :: 2.569 HE21 :: 7.550 HE22 :: 6.905 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 :: 119.623 NE2 :: 111.398 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.S16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.26 T 0.24 I 0.19 P 0.16 C 0.05 F 0.02 Y 0.02 S 0.01 HN Overlap>> 1.H19 1.H19 C Shift Assignments>> C :: 175.839 CA :: 62.537 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.062 HA :: 4.240 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 :: 116.069 Ave N Shift Values>> N :: 116.28(3.52) 1.L17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 L 0.29 R 0.21 G 0.01 K 0.01 C Shift Assignments>> C :: 177.455 CA :: 58.631 CB :: 42.304 CG :: 27.513 CD1 :: 27.064 CD2 :: 23.589 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 :: 8.118 HA :: 4.158 HB2 :: 2.374 HB3 :: 1.687 HG :: 1.537 HD11 :: 0.981 HD12 :: 0.981 HD13 :: 0.981 HD21 :: 0.918 HD22 :: 0.918 HD23 :: 0.918 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 :: 125.259 Ave N Shift Values>> N :: 121.86(3.9) 1.V18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.92 C 0.07 C Shift Assignments>> C :: 178.595 CA :: 67.410 CB :: 31.761 CG1 :: 21.039 CG2 :: 23.240 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 :: 8.659 HA :: 3.333 HB :: 2.189 HG11 :: 0.987 HG12 :: 0.987 HG13 :: 0.987 HG21 :: 1.036 HG22 :: 1.036 HG23 :: 1.036 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 :: 119.413 Ave N Shift Values>> N :: 121.14(4.54) 1.H19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.96 H 0.02 Y 0.01 HN Overlap>> 1.S16 1.S16 C Shift Assignments>> C :: 177.832 CA :: 60.186 CD2 :: 129.363 CE1 :: 139.327 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 7.986 HA :: 4.282 HD2 :: 7.326 HE1 :: 7.990 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 116.024 ND1 :: 163.719 NE2 :: 209.040 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.A20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.56 M 0.18 C 0.09 L 0.07 V 0.03 T 0.01 I 0.01 C Shift Assignments>> C :: 179.682 CA :: 55.325 CB :: 20.073 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.520 HA :: 4.373 HB1 :: 1.748 HB2 :: 1.748 HB3 :: 1.748 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.211 Ave N Shift Values>> N :: 123.23(3.54) 1.C21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.42 P 0.36 C 0.15 R 0.02 C Shift Assignments>> C :: 174.583 CA :: 62.249 CB :: 27.111 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.892 HA :: 4.321 HB2 :: 2.786 HB3 :: 2.979 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 :: 111.876 Ave N Shift Values>> N :: 120.17(4.64) 1.Q22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.3 M 0.25 C 0.23 K 0.14 E 0.04 C Shift Assignments>> C :: 174.242 CA :: 54.890 CB :: 30.552 CG :: 33.500 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 :: 7.357 HA :: 4.565 HB2 :: 2.187 HB3 :: 2.083 HG2 :: 2.351 HG3 :: 2.538 HE21 :: 7.365 HE22 :: 6.991 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 115.768 NE2 :: 112.281 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.C23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.26 I 0.24 E 0.1 K 0.09 H 0.07 R 0.07 Q 0.06 V 0.04 M 0.01 P 0.01 HN Overlap>> 1.C76 1.C76 C Shift Assignments>> C :: 176.127 CA :: 60.550 CB :: 29.209 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.276 HA :: 3.976 HB2 :: 2.612 HB3 :: 2.086 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 :: 124.137 Ave N Shift Values>> N :: 120.17(4.64) 1.R24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.55 C 0.3 K 0.06 G 0.05 L 0.01 C Shift Assignments>> CA :: 54.679 CB :: 29.990 CG :: 26.954 CD :: 43.116 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 :: 8.928 HA :: 4.649 HB2 :: 1.709 HB3 :: 2.218 HG2 :: 1.647 HD2 :: 3.247 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 :: 129.458 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.N25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.74 C 0.09 F 0.05 L 0.04 Y 0.04 HN Overlap>> 1.R7 1.R7 C Shift Assignments>> C :: 175.703 CA :: 51.821 CB :: 38.994 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 :: 7.890 HA :: 4.915 HB2 :: 3.064 HB3 :: 2.910 HD21 :: 7.081 HD22 :: 7.876 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 :: 120.271 ND2 :: 111.452 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.A26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.58 M 0.37 C 0.02 I 0.01 C Shift Assignments>> C :: 178.058 CA :: 54.332 CB :: 18.414 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.201 HA :: 4.148 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 :: 130.302 Ave N Shift Values>> N :: 123.23(3.54) 1.N27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.75 C 0.09 F 0.05 Y 0.04 L 0.04 C Shift Assignments>> C :: 174.145 CA :: 51.825 CB :: 38.814 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 :: 8.080 HA :: 4.915 HB2 :: 2.680 HB3 :: 3.028 HD21 :: 7.674 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>> N :: 113.911 ND2 :: 113.275 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.C28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 I 0.2 V 0.16 P 0.09 E 0.06 R 0.05 H 0.04 K 0.03 Q 0.02 M 0.01 C Shift Assignments>> C :: 176.873 CA :: 61.677 CB :: 30.045 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.178 HA :: 4.108 HB2 :: 2.157 HB3 :: 3.086 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 :: 123.130 Ave N Shift Values>> N :: 120.17(4.64) 1.S29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.805 CA :: 57.813 CB :: 63.995 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.874 HA :: 4.679 HB2 :: 4.179 HB3 :: 3.932 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 124.558 Ave N Shift Values>> N :: 116.28(3.52) 1.L30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.68 C 0.25 A 0.05 C Shift Assignments>> CA :: 54.321 CB :: 40.817 CG :: 27.331 CD1 :: 24.401 CD2 :: 23.043 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 :: 8.574 HA :: 4.566 HB2 :: 1.713 HB3 :: 1.456 HD11 :: 0.629 HD12 :: 0.629 HD13 :: 0.629 HD21 :: 0.716 HD22 :: 0.716 HD23 :: 0.716 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 :: 128.600 Ave N Shift Values>> N :: 121.86(3.9) 1.P31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.85 C 0.14 C Shift Assignments>> C :: 178.361 CA :: 65.299 CB :: 31.934 CG :: 27.836 CD :: 51.013 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 :: 4.400 HB2 :: 2.055 HB3 :: 2.476 HG2 :: 2.248 HG3 :: 2.146 HD2 :: 4.265 HD3 :: 3.811 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.S32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.216 CA :: 60.199 CB :: 62.909 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.479 HA :: 4.321 HB2 :: 4.058 HB3 :: 4.144 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 111.993 Ave N Shift Values>> N :: 116.28(3.52) 1.C33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.37 C 0.22 V 0.2 P 0.16 C Shift Assignments>> C :: 176.617 CA :: 63.970 CB :: 29.629 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.572 HA :: 4.263 HB2 :: 3.326 HB3 :: 2.862 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 :: 125.889 Ave N Shift Values>> N :: 120.17(4.64) 1.Q34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 Q 0.2 K 0.19 E 0.06 I 0.05 R 0.05 C Shift Assignments>> C :: 179.280 CA :: 59.715 CB :: 28.152 CG :: 34.092 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 :: 8.204 HA :: 4.048 HB2 :: 2.241 HB3 :: 2.241 HG2 :: 2.559 HE21 :: 7.483 HE22 :: 6.863 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 :: 116.045 NE2 :: 111.229 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.K35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.47 K 0.45 R 0.06 C Shift Assignments>> C :: 179.258 CA :: 59.567 CB :: 32.711 CG :: 25.255 CD :: 29.458 CE :: 41.745 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 :: 8.023 HA :: 4.084 HB2 :: 1.965 HB3 :: 1.965 HG2 :: 1.470 HG3 :: 1.625 HD2 :: 1.772 HE2 :: 3.002 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 :: 117.286 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.M36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 M 0.42 A 0.05 C Shift Assignments>> C :: 178.894 CA :: 57.019 CB :: 31.940 CG :: 33.445 CE :: 17.551 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 :: 8.231 HA :: 4.601 HB2 :: 1.923 HB3 :: 2.460 HG2 :: 2.834 HG3 :: 2.599 HE1 :: 2.154 HE2 :: 2.154 HE3 :: 2.154 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 :: 118.058 Ave N Shift Values>> N :: 120.09(3.57) 1.K37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.56 R 0.33 G 0.07 K 0.01 C Shift Assignments>> C :: 179.995 CA :: 61.387 CB :: 33.071 CG :: 27.553 CD :: 30.327 CE :: 43.066 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 :: 9.267 HA :: 3.912 HB2 :: 2.159 HB3 :: 1.899 HG2 :: 1.415 HG3 :: 2.090 HD2 :: 1.758 HD3 :: 2.095 HE2 :: 3.362 HE3 :: 3.221 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 :: 120.787 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.R38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 R 0.42 G 0.08 K 0.02 C Shift Assignments>> C :: 179.762 CA :: 59.522 CB :: 30.009 CG :: 27.392 CD :: 43.461 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 :: 7.724 HA :: 4.227 HB2 :: 2.000 HB3 :: 2.000 HG2 :: 1.773 HD3 :: 3.319 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 :: 117.620 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.V39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.69 P 0.18 C 0.09 I 0.02 C Shift Assignments>> C :: 177.731 CA :: 66.787 CB :: 31.698 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.817 HA :: 3.859 HB :: 2.432 HG21 :: 1.210 HG22 :: 1.210 HG23 :: 1.210 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 :: 122.303 Ave N Shift Values>> N :: 121.14(4.54) 1.V40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.9 C 0.09 C Shift Assignments>> C :: 178.579 CA :: 67.407 CB :: 31.801 CG1 :: 21.435 CG2 :: 23.678 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 :: 8.444 HA :: 3.609 HB :: 2.274 HG11 :: 1.030 HG12 :: 1.030 HG13 :: 1.030 HG21 :: 1.070 HG22 :: 1.070 HG23 :: 1.070 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 121.122 Ave N Shift Values>> N :: 121.14(4.54) 1.Q41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 K 0.25 Q 0.24 R 0.08 E 0.03 I 0.02 M 0.02 C Shift Assignments>> C :: 178.934 CA :: 58.838 CB :: 28.347 CG :: 33.596 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 :: 8.192 HA :: 4.069 HG2 :: 2.560 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 :: 118.698 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.H42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.97 H 0.02 C Shift Assignments>> C :: 178.174 CA :: 59.725 CB :: 26.959 CD2 :: 129.311 CE1 :: 139.626 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 :: 8.212 HA :: 4.304 HB2 :: 3.430 HB3 :: 3.913 HD2 :: 7.057 HE1 :: 8.061 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 :: 119.112 ND1 :: 163.880 NE2 :: 210.107 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.T43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.97 C 0.02 C Shift Assignments>> C :: 175.889 CA :: 66.100 CB :: 69.440 CG2 :: 21.381 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 :: 8.146 HA :: 3.988 HB :: 4.316 HG21 :: 1.665 HG22 :: 1.665 HG23 :: 1.665 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 :: 113.207 Ave N Shift Values>> N :: 115.42(4.75) 1.K44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 K 0.44 R 0.09 C Shift Assignments>> C :: 177.782 CA :: 58.879 CB :: 32.244 CG :: 25.419 CD :: 29.138 CE :: 41.873 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 :: 7.407 HA :: 4.125 HB2 :: 1.950 HB3 :: 1.950 HG2 :: 1.620 HD2 :: 1.751 HE2 :: 2.957 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 :: 119.978 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.54 L 0.24 R 0.12 C 0.04 F 0.03 Y 0.01 C Shift Assignments>> C :: 173.791 CA :: 44.525 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.143 HA2 :: 3.695 HA3 :: 4.466 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 103.578 Ave N Shift Values>> N :: 109.67(3.87) 1.C46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 I 0.17 V 0.12 E 0.09 R 0.07 H 0.06 K 0.05 Q 0.04 P 0.04 M 0.01 C Shift Assignments>> C :: 176.757 CA :: 60.988 CB :: 30.025 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 6.957 HA :: 4.043 HB2 :: 2.800 HB3 :: 2.077 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 :: 123.413 Ave N Shift Values>> N :: 120.17(4.64) 1.K47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.41 C 0.37 R 0.2 C Shift Assignments>> C :: 177.543 CA :: 56.650 CB :: 31.127 CG :: 25.146 CD :: 28.745 CE :: 41.998 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 :: 9.039 HA :: 4.555 HB2 :: 2.030 HB3 :: 1.998 HG2 :: 1.677 HG3 :: 1.677 HD2 :: 1.788 HE2 :: 3.081 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 :: 128.072 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.R48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.42 C 0.41 K 0.1 G 0.04 C Shift Assignments>> C :: 176.949 CA :: 57.605 CB :: 31.580 CG :: 27.370 CD :: 43.218 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 :: 8.532 HA :: 4.462 HB2 :: 1.952 HB3 :: 1.867 HG2 :: 1.766 HD2 :: 3.342 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 :: 122.404 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.K49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 K 0.42 R 0.11 G 0.01 C Shift Assignments>> C :: 177.212 CA :: 57.759 CB :: 32.198 CG :: 24.752 CD :: 29.860 CE :: 42.414 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 :: 8.354 HA :: 4.628 HB2 :: 2.342 HB3 :: 2.174 HG2 :: 1.645 HG3 :: 1.391 HD2 :: 1.815 HE2 :: 3.196 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 :: 118.251 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.T50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 175.979 CA :: 63.995 CB :: 68.637 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 :: 7.797 HA :: 4.187 HB :: 4.281 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 :: 113.558 Ave N Shift Values>> N :: 115.42(4.75) 1.N51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.55 C 0.14 Y 0.1 F 0.09 L 0.03 E 0.02 M 0.02 HN Overlap>> 1.Q15 1.Q15 C Shift Assignments>> C :: 175.975 CA :: 53.699 CB :: 38.180 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 :: 8.347 HA :: 4.808 HB2 :: 2.939 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 :: 119.714 ND2 :: 112.094 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 L 0.07 C 0.03 C Shift Assignments>> C :: 175.280 CA :: 45.753 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.975 HA2 :: 4.072 HA3 :: 4.072 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.285 Ave N Shift Values>> N :: 109.67(3.87) 1.G53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.86 L 0.08 C 0.02 C Shift Assignments>> C :: 173.303 CA :: 45.495 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.807 HA2 :: 4.087 HA3 :: 3.940 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.090 Ave N Shift Values>> N :: 109.67(3.87) 1.C54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.18 R 0.18 C 0.14 E 0.14 Q 0.13 M 0.11 K 0.08 HN Overlap>> 1.E4 1.E4 C Shift Assignments>> CA :: 55.698 CB :: 30.622 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.081 HA :: 4.918 HB2 :: 2.957 HB3 :: 2.763 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 122.411 Ave N Shift Values>> N :: 120.17(4.64) 1.P55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.78 C 0.21 C Shift Assignments>> CA :: 65.242 CB :: 32.493 CG :: 27.421 CD :: 51.582 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.410 HB2 :: 2.481 HB3 :: 2.125 HG2 :: 2.214 HD2 :: 4.135 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.V56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.68 P 0.21 C 0.09 C Shift Assignments>> CA :: 66.048 CB :: 32.810 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.816 HA :: 3.780 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 :: 122.003 Ave N Shift Values>> N :: 121.14(4.54) 1.C57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.39 V 0.29 C 0.18 P 0.12 C Shift Assignments>> C :: 177.520 CA :: 65.722 CB :: 29.640 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.762 HA :: 4.233 HB2 :: 2.882 HB3 :: 3.023 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 :: 123.696 Ave N Shift Values>> N :: 120.17(4.64) 1.K58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 K 0.44 R 0.06 C Shift Assignments>> C :: 179.230 CA :: 60.179 CB :: 32.710 CG :: 25.252 CD :: 29.370 CE :: 41.908 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 :: 8.164 HA :: 3.980 HB2 :: 1.903 HB3 :: 1.948 HG2 :: 1.463 HG3 :: 1.637 HD2 :: 1.727 HE2 :: 3.033 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 :: 117.941 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Q59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 Q 0.25 K 0.23 E 0.07 R 0.06 I 0.02 M 0.01 C Shift Assignments>> C :: 178.329 CA :: 58.547 CB :: 28.358 CG :: 34.053 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 :: 7.501 HA :: 4.257 HB2 :: 2.296 HG2 :: 2.539 HE21 :: 7.419 HE22 :: 6.828 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 117.992 NE2 :: 110.807 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 L 0.44 R 0.05 C Shift Assignments>> C :: 179.141 CA :: 57.981 CB :: 41.388 CG :: 27.490 CD1 :: 24.233 CD2 :: 26.076 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 :: 7.881 HA :: 4.293 HB2 :: 2.131 HB3 :: 1.749 HG :: 1.921 HD11 :: 1.063 HD12 :: 1.063 HD13 :: 1.063 HD21 :: 1.140 HD22 :: 1.140 HD23 :: 1.140 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 :: 120.970 Ave N Shift Values>> N :: 121.86(3.9) 1.I61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.82 C 0.17 C Shift Assignments>> C :: 177.867 CA :: 65.459 CB :: 37.416 CG1 :: 30.291 CG2 :: 17.424 CD1 :: 12.784 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 :: 8.807 HA :: 3.629 HB :: 1.826 HG12 :: 1.504 HG13 :: 1.504 HG21 :: 0.863 HG22 :: 0.863 HG23 :: 0.863 HD11 :: 0.626 HD12 :: 0.626 HD13 :: 0.626 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 :: 120.151 Ave N Shift Values>> N :: 121.46(4.28) 1.A62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.64 A 0.27 I 0.05 C 0.02 C Shift Assignments>> C :: 181.074 CA :: 55.603 CB :: 17.793 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.641 HA :: 4.233 HB1 :: 1.598 HB2 :: 1.598 HB3 :: 1.598 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.189 Ave N Shift Values>> N :: 123.23(3.54) 1.L63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.51 C 0.39 R 0.07 G 0.01 C Shift Assignments>> C :: 179.272 CA :: 57.919 CB :: 42.445 CG :: 26.753 CD1 :: 24.093 CD2 :: 25.651 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 :: 7.702 HA :: 4.284 HB2 :: 1.742 HB3 :: 2.249 HG :: 2.068 HD11 :: 1.014 HD12 :: 1.014 HD13 :: 1.014 HD21 :: 1.068 HD22 :: 1.068 HD23 :: 1.068 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 :: 118.720 Ave N Shift Values>> N :: 121.86(3.9) 1.C64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.53 I 0.36 C 0.09 C Shift Assignments>> C :: 177.284 CA :: 64.294 CB :: 26.587 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.677 HA :: 4.106 HB2 :: 3.321 HB3 :: 3.194 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 :: 118.582 Ave N Shift Values>> N :: 120.17(4.64) 1.C65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.51 I 0.36 C 0.1 C Shift Assignments>> C :: 176.845 CA :: 63.733 CB :: 26.538 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.757 HA :: 4.262 HB2 :: 2.938 HB3 :: 3.143 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 :: 118.723 Ave N Shift Values>> N :: 120.17(4.64) 1.Y66 Overall: Anomalous Typing: Suspicious SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.99 C Shift Assignments>> C :: 178.623 CA :: 61.503 CB :: 38.174 CE1 :: 159.567(A) 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 :: 7.751 HA :: 4.312 HB2 :: 3.300 HE1 :: 6.905 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 :: 120.205 Ave N Shift Values>> N :: 120.52(4.2) 1.H67 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> C 0.97 H 0.02 C Shift Assignments>> C :: 176.794 CA :: 59.217 CB :: 27.836 CD2 :: 129.900 CE1 :: 140.532 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 :: 8.379 HA :: 4.411 HB2 :: 3.675 HB3 :: 3.268 HD2 :: 7.181 HE1 :: 8.123 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 117.996 ND1 :: 162.018(A) NE2 :: 212.788 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.A68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.67 M 0.17 C 0.06 L 0.05 V 0.01 C Shift Assignments>> C :: 179.001 CA :: 54.758 CB :: 19.908 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.634 HA :: 4.171 HB1 :: 1.703 HB2 :: 1.703 HB3 :: 1.703 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.391 Ave N Shift Values>> N :: 123.23(3.54) 1.K69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.44 C 0.43 R 0.11 C Shift Assignments>> C :: 176.657 CA :: 57.955 CB :: 32.440 CG :: 24.642 CD :: 28.864 CE :: 41.852 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 :: 7.077 HA :: 3.962 HB2 :: 1.686 HB3 :: 1.524 HG2 :: 1.269 HG3 :: 1.387 HD2 :: 1.636 HE2 :: 2.957 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 :: 114.572 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.H70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.64 C 0.35 C Shift Assignments>> C :: 173.535 CA :: 54.684 CB :: 30.478 CD2 :: 121.546 CE1 :: 137.476 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 7.134 HA :: 4.824 HB2 :: 3.450 HB3 :: 2.895 HD2 :: 7.029 HE1 :: 8.032 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 :: 113.415 ND1 :: 184.215 NE2 :: 174.969 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.C71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 E 0.12 V 0.11 I 0.1 R 0.1 H 0.09 Q 0.06 K 0.05 M 0.02 P 0.02 C Shift Assignments>> C :: 176.059 CA :: 60.424 CB :: 30.274 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.061 HA :: 4.158 HB2 :: 2.495 HB3 :: 1.920 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 :: 123.576 Ave N Shift Values>> N :: 120.17(4.64) 1.Q72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.3 C 0.26 M 0.21 Q 0.13 R 0.07 C Shift Assignments>> C :: 175.578 CA :: 54.607 CB :: 29.603 CG :: 31.858 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 :: 9.110 HA :: 4.733 HB2 :: 2.506 HB3 :: 1.723 HG2 :: 2.407 HG3 :: 2.212 HE21 :: 7.411 HE22 :: 6.811 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 :: 128.275 NE2 :: 112.362 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.E73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.39 C 0.3 M 0.11 Q 0.09 K 0.07 I 0.01 C Shift Assignments>> C :: 176.614 CA :: 56.010 CB :: 30.201 CG :: 36.002 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 :: 8.464 HA :: 4.440 HB2 :: 2.026 HG2 :: 2.485 HG3 :: 2.445 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 :: 123.335 Ave N Shift Values>> N :: 120.67(3.48) 1.N74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.32 Y 0.2 F 0.18 C 0.16 L 0.06 E 0.02 I 0.02 M 0.01 C Shift Assignments>> C :: 175.708 CA :: 55.059 CB :: 38.666 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 :: 8.895 HA :: 4.616 HB2 :: 2.885 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 :: 124.671 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.K75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.49 C 0.33 R 0.16 C Shift Assignments>> C :: 174.928 CA :: 54.860 CB :: 30.958 CG :: 24.813 CD :: 29.105 CE :: 41.942 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 :: 8.774 HA :: 4.416 HB2 :: 1.966 HB3 :: 1.739 HG2 :: 1.437 HD3 :: 1.759 HE2 :: 3.044 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 :: 120.838 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.C76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.17 R 0.17 E 0.16 H 0.15 Q 0.11 K 0.08 M 0.08 V 0.02 I 0.01 HN Overlap>> 1.C23 1.C23 C Shift Assignments>> CA :: 57.722 CB :: 30.715 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.238 HA :: 4.417 HB2 :: 3.007 HB3 :: 2.905 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 :: 124.198 Ave N Shift Values>> N :: 120.17(4.64) 1.P77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.71 C 0.28 C Shift Assignments>> C :: 176.492 CA :: 63.150 CB :: 32.181 CG :: 26.939 CD :: 51.412 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 :: 4.736 HB2 :: 2.120 HB3 :: 2.181 HG2 :: 1.733 HD2 :: 4.316 HD3 :: 3.903 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.V78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.57 C 0.42 C Shift Assignments>> CA :: 61.856 CB :: 31.827 CG1 :: 21.080 CG2 :: 23.146 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 :: 8.981 HA :: 4.405 HB :: 2.265 HG11 :: 0.922 HG12 :: 0.922 HG13 :: 0.922 HG21 :: 0.530 HG22 :: 0.530 HG23 :: 0.530 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 :: 128.504 Ave N Shift Values>> N :: 121.14(4.54) 1.P79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.73 C 0.26 C Shift Assignments>> CA :: 64.242 CB :: 31.301 CG :: 28.232 CD :: 51.503 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 :: 4.040 HB2 :: 1.866 HB3 :: 1.715 HG2 :: 1.990 HG3 :: 1.951 HD2 :: 4.237 HD3 :: 3.569 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.F80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.26 C 0.24 Y 0.21 F 0.14 E 0.1 M 0.01 C Shift Assignments>> C :: 181.149 CA :: 59.811 CB :: 37.445 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 :: 7.815 HA :: 4.279 HB2 :: 3.468 HE1 :: 7.375 HE2 :: 7.375 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 :: 122.148 Ave N Shift Values>> N :: 120.45(4.18) 1.C81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.34 V 0.22 C 0.21 P 0.18 C Shift Assignments>> C :: 176.758 CA :: 63.993 CB :: 29.712 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.740 HA :: 4.182 HB2 :: 2.851 HB3 :: 3.263 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 :: 124.267 Ave N Shift Values>> N :: 120.17(4.64) 1.L82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.31 C 0.26 K 0.18 R 0.15 I 0.07 C Shift Assignments>> C :: 178.464 CA :: 57.426 CB :: 41.657 CG :: 27.259 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 :: 8.076 HA :: 4.196 HB2 :: 1.809 HB3 :: 1.662 HG :: 1.816 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 :: 117.718 Ave N Shift Values>> N :: 121.86(3.9) 1.N83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.25 Y 0.22 F 0.21 C 0.15 L 0.08 I 0.02 E 0.01 M 0.01 C Shift Assignments>> C :: 176.696 CA :: 55.392 CB :: 38.975 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 :: 7.995 HA :: 4.639 HB2 :: 2.991 HD21 :: 7.641 HD22 :: 6.878 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 :: 116.955 ND2 :: 112.186 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.I84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.78 C 0.21 C Shift Assignments>> C :: 177.300 CA :: 63.155 CB :: 38.681 CG1 :: 28.324 CG2 :: 18.112 CD1 :: 14.291 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 :: 8.226 HA :: 4.013 HG12 :: 1.767 HG13 :: 1.767 HG21 :: 1.104 HG22 :: 1.104 HG23 :: 1.104 HD11 :: 0.933 HD12 :: 0.933 HD13 :: 0.933 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 :: 120.345 Ave N Shift Values>> N :: 121.46(4.28) 1.K85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 K 0.44 R 0.09 C Shift Assignments>> C :: 176.610 CA :: 57.898 CB :: 33.589 CG :: 24.879 CD :: 29.782 CE :: 42.011 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 :: 8.234 HA :: 4.224 HB2 :: 1.936 HB3 :: 1.824 HG2 :: 1.502 HD2 :: 1.803 HE2 :: 3.088 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 :: 120.851 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.H86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.6 C 0.39 C Shift Assignments>> C :: 173.730 CA :: 55.737 CB :: 29.069 CD2 :: 120.289 CE1 :: 136.849 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 :: 8.005 HA :: 4.719 HB2 :: 3.404 HB3 :: 3.317 HD2 :: 7.310 HE1 :: 8.479 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 :: 118.241 ND1 :: 175.560 NE2 :: 167.311 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.K87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 K 0.44 R 0.09 C Shift Assignments>> CA :: 57.908 CB :: 33.587 CG :: 24.904 CD :: 29.857 CE :: 42.032 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 :: 7.976 HA :: 4.224 HB2 :: 1.936 HB3 :: 1.824 HG2 :: 1.507 HD2 :: 1.816 HE2 :: 3.085 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 :: 127.601 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 85 #Clerical: 0 #Suspicious: 0 #Anomalous: 2 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 86 #Suspicious: 1 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 87 #Suspicious: 0 C Shift Results: #Consistent: 353 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 1 H Shift Results: #Consistent: 514 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 102 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 1 Error Summary: 1.Y66 Typing: Suspicious 1.Y66 CE1 = 159.567(A), Expected = 117.93, Std = 1.1900, ChiSquare = 0.0000e+00 1.H67 ND1 = 162.018(A), Expected = 195.02, Std = 18.5100, ChiSquare = 7.4598e-02