Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.A1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.34 N 0.23 P 0.11 D 0.1 L 0.04 C 0.03 H 0.02 R 0.02 Q 0.01 W 0.01 K 0.01 C Shift Assignments>> CA :: 51.700 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> HA :: 4.081 HB1 :: 1.320 HB2 :: 1.320 HB3 :: 1.320 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.R2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.41 R 0.39 G 0.11 K 0.07 C Shift Assignments>> C :: 174.390 CA :: 54.318 CB :: 33.554 CG :: 27.064 CD :: 43.371 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> HA :: 4.444 HB2 :: 1.722 HB3 :: 1.522 HG2 :: 1.351 HG3 :: 1.351 HD2 :: 3.055 HD3 :: 3.012 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) 1.C3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.21 W 0.15 R 0.13 K 0.12 E 0.11 H 0.11 V 0.07 Q 0.05 C Shift Assignments>> C :: 178.395 CA :: 58.730 CB :: 31.534 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.485 HA :: 3.636 HB2 :: 1.629 HB3 :: 2.961 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 :: 126.896 Ave N Shift Values>> N :: 120.17(4.64) 1.K4 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 :: 177.610 CA :: 57.863 CB :: 32.483 CG :: 24.099 CD :: 29.448 CE :: 42.176 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 :: 8.944 HA :: 3.968 HB2 :: 1.677 HB3 :: 1.429 HG2 :: 1.279 HG3 :: 1.380 HD2 :: 1.750 HD3 :: 1.750 HE2 :: 3.015 HE3 :: 3.015 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 129.690 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.89 C 0.1 HN Overlap>> 1.I16 1.I16 C Shift Assignments>> C :: 178.077 CA :: 65.489 CB :: 33.091 CG1 :: 22.165 CG2 :: 20.460 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 :: 8.889 HA :: 3.947 HB :: 2.204 HG11 :: 1.340 HG12 :: 1.340 HG13 :: 1.340 HG21 :: 1.176 HG22 :: 1.176 HG23 :: 1.176 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 :: 121.258 Ave N Shift Values>> N :: 121.14(4.54) 1.C6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.21 W 0.16 R 0.13 E 0.12 H 0.11 K 0.1 V 0.07 Q 0.06 I 0.01 C Shift Assignments>> C :: 176.810 CA :: 58.977 CB :: 31.252 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.182 HA :: 4.887 HB2 :: 3.186 HB3 :: 3.186 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 :: 117.306 Ave N Shift Values>> N :: 120.17(4.64) 1.R7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 L 0.23 R 0.22 G 0.11 K 0.02 C Shift Assignments>> C :: 175.904 CA :: 57.655 CB :: 27.121 CG :: 27.500 CD :: 43.582 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 :: 7.583 HA :: 4.028 HB2 :: 2.095 HB3 :: 1.972 HG2 :: 1.528 HG3 :: 1.528 HD2 :: 3.165 HD3 :: 3.165 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 116.368 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.K8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.47 C 0.37 R 0.13 G 0.01 C Shift Assignments>> C :: 177.747 CA :: 55.847 CB :: 34.369 CG :: 24.952 CD :: 29.099 CE :: 42.356 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 :: 8.609 HA :: 4.671 HB2 :: 2.037 HB3 :: 2.145 HG2 :: 1.621 HG3 :: 1.522 HD2 :: 1.771 HD3 :: 1.620 HE2 :: 3.060 HE3 :: 3.060 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 :: 121.929 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.45 C 0.39 R 0.14 C Shift Assignments>> C :: 177.389 CA :: 56.642 CB :: 33.639 CG :: 25.245 CD :: 29.392 CE :: 42.071 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 :: 8.654 HA :: 4.432 HB2 :: 1.911 HB3 :: 1.793 HG2 :: 1.498 HG3 :: 1.498 HD2 :: 1.749 HD3 :: 1.700 HE2 :: 3.011 HE3 :: 3.011 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 :: 123.535 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.62 L 0.2 R 0.07 C 0.04 F 0.02 D 0.01 Y 0.01 C Shift Assignments>> C :: 174.627 CA :: 44.705 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.514 HA2 :: 4.270 HA3 :: 4.058 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.026 Ave N Shift Values>> N :: 109.67(3.87) 1.E11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 E 0.34 K 0.12 Q 0.09 I 0.08 R 0.01 C Shift Assignments>> C :: 178.378 CA :: 56.924 CB :: 28.202 CG :: 36.047 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 :: 8.795 HA :: 4.261 HB2 :: 2.283 HB3 :: 2.016 HG2 :: 2.270 HG3 :: 2.270 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 118.211 Ave N Shift Values>> N :: 120.67(3.48) 1.D12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.22 Y 0.19 D 0.16 L 0.16 C 0.09 K 0.08 N 0.03 I 0.03 C Shift Assignments>> C :: 178.021 CA :: 56.713 CB :: 40.655 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 :: 8.402 HA :: 4.239 HB2 :: 2.691 HB3 :: 2.595 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 :: 118.439 Ave N Shift Values>> N :: 120.65(3.86) 1.D13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.26 N 0.2 F 0.14 Y 0.13 L 0.13 C 0.09 I 0.01 C Shift Assignments>> C :: 177.496 CA :: 54.865 CB :: 39.839 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 :: 8.731 HA :: 4.555 HB2 :: 2.791 HB3 :: 2.744 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 :: 116.802 Ave N Shift Values>> N :: 120.65(3.86) 1.K14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.49 C 0.32 R 0.15 G 0.01 C Shift Assignments>> C :: 175.653 CA :: 54.958 CB :: 32.897 CG :: 25.178 CD :: 29.045 CE :: 42.467 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 :: 8.219 HA :: 4.505 HB2 :: 2.194 HB3 :: 2.024 HG2 :: 1.649 HG3 :: 1.443 HD2 :: 1.807 HD3 :: 1.750 HE2 :: 3.048 HE3 :: 3.048 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 :: 119.684 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.42 G 0.38 C 0.16 A 0.01 C Shift Assignments>> C :: 177.009 CA :: 54.137 CB :: 44.576 CG :: 25.848 CD1 :: 24.012 CD2 :: 25.376 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 :: 7.420 HA :: 4.739 HB2 :: 1.569 HB3 :: 1.228 HG :: 1.441 HD11 :: 0.226 HD12 :: 0.226 HD13 :: 0.226 HD21 :: 0.486 HD22 :: 0.486 HD23 :: 0.486 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 121.482 Ave N Shift Values>> N :: 121.86(3.9) 1.I16 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> I 0.52 C 0.47 HN Overlap>> 1.V5 1.V5 C Shift Assignments>> C :: 174.134 CA :: 59.273 CB :: 41.417 CG1 :: 26.530 CG2 :: 17.001 CD1 :: 13.659 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 :: 8.948 HA :: 4.512 HB :: 1.380 HG12 :: 1.049 HG13 :: 0.638 HG21 :: 0.400 HG22 :: 0.400 HG23 :: 0.400 HD11 :: -0.428(S) HD12 :: -0.428(S) HD13 :: -0.428(S) 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 :: 121.319 Ave N Shift Values>> N :: 121.46(4.28) 1.L17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.47 G 0.24 C 0.21 R 0.05 C Shift Assignments>> C :: 178.131 CA :: 53.243 CB :: 43.889 CG :: 28.360 CD1 :: 24.757 CD2 :: 24.559 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 :: 8.210 HA :: 5.348 HB2 :: 1.576 HB3 :: 1.390 HG :: 1.528 HD11 :: 0.848 HD12 :: 0.848 HD13 :: 0.848 HD21 :: 0.802 HD22 :: 0.802 HD23 :: 0.802 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 123.771 Ave N Shift Values>> N :: 121.86(3.9) 1.C18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.24 L 0.17 F 0.15 R 0.14 Y 0.11 C 0.07 D 0.06 I 0.02 C Shift Assignments>> C :: 178.794 CA :: 57.684 CB :: 42.196 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.075 HA :: 4.770 HB2 :: 2.967 HB3 :: 3.637 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 :: 124.749 Ave N Shift Values>> N :: 120.17(4.64) 1.D19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.24 L 0.17 F 0.15 R 0.14 Y 0.11 C 0.07 D 0.06 I 0.02 C Shift Assignments>> C :: 176.732 CA :: 57.684 CB :: 42.196 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 :: 9.277 HA :: 4.582 HB2 :: 2.806 HB3 :: 2.754 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 :: 130.632 Ave N Shift Values>> N :: 120.65(3.86) 1.E20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 E 0.38 Q 0.13 K 0.05 I 0.01 C Shift Assignments>> C :: 178.031 CA :: 57.817 CB :: 30.876 CG :: 35.488 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 :: 9.280 HA :: 4.591 HB2 :: 2.438 HB3 :: 2.178 HG2 :: 2.301 HG3 :: 2.301 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 :: 121.525 Ave N Shift Values>> N :: 120.67(3.48) 1.C21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 K 0.14 V 0.13 W 0.12 R 0.11 H 0.08 E 0.08 Q 0.03 C Shift Assignments>> C :: 177.615 CA :: 59.276 CB :: 32.089 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.624 HA :: 4.868 HB2 :: 3.214 HB3 :: 2.705 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 :: 118.775 Ave N Shift Values>> N :: 120.17(4.64) 1.N22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.25 Y 0.17 D 0.16 F 0.16 C 0.13 L 0.06 I 0.01 E 0.01 C Shift Assignments>> C :: 174.765 CA :: 55.125 CB :: 38.849 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 :: 7.952 HA :: 4.709 HB2 :: 3.190 HB3 :: 2.851 HD21 :: 6.770 HD22 :: 7.490 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 :: 117.808 ND2 :: 111.551 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.K23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 K 0.3 R 0.3 G 0.01 C Shift Assignments>> C :: 174.544 CA :: 56.903 CB :: 33.346 CG :: 26.523 CD :: 28.769 CE :: 42.480 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 :: 8.307 HA :: 4.328 HB2 :: 2.219 HB3 :: 1.543 HG2 :: 1.739 HG3 :: 1.580 HD2 :: 1.739 HD3 :: 1.760 HE2 :: 3.051 HE3 :: 3.051 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 :: 119.383 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.65 L 0.2 C 0.12 C Shift Assignments>> C :: 176.730 CA :: 49.995 CB :: 22.300 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.167 HA :: 5.458 HB1 :: 1.054 HB2 :: 1.054 HB3 :: 1.054 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.108 Ave N Shift Values>> N :: 123.23(3.54) 1.F25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.31 L 0.3 G 0.13 C 0.06 F 0.06 D 0.05 Y 0.03 K 0.02 C Shift Assignments>> C :: 177.445 CA :: 56.355 CB :: 43.907 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 :: 8.968 HA :: 5.219 HB2 :: 2.752 HB3 :: 2.590 HD1 :: 7.176 HD2 :: 7.176 HE1 :: 7.384 HE2 :: 7.384 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 :: 116.157 Ave N Shift Values>> N :: 120.45(4.18) 1.H26 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> W 0.37 C 0.36 H 0.26 C Shift Assignments>> C :: 179.594 CA :: 57.853 CB :: 30.917 CD2 :: 120.500 CE1 :: 140.500 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 :: 9.223 HA :: 4.890 HB2 :: 3.070 HB3 :: 1.447(S) HD2 :: 6.859 HE1 :: 7.640 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 :: 122.656 ND1 :: 224.240 NE2 :: 169.572 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.L27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.53 C 0.44 C Shift Assignments>> CA :: 58.214 CB :: 41.178 CG :: 27.200 CD1 :: 25.000 CD2 :: 23.300 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 :: 8.873 HA :: 3.715 HB2 :: 1.539 HB3 :: 1.755 HG :: 1.720 HD11 :: 0.664 HD12 :: 0.664 HD13 :: 0.664 HD21 :: 0.497 HD22 :: 0.497 HD23 :: 0.497 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 121.560 Ave N Shift Values>> N :: 121.86(3.9) 1.F28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.22 N 0.19 Y 0.17 E 0.17 F 0.12 D 0.04 I 0.02 L 0.01 K 0.01 C Shift Assignments>> C :: 177.974 CA :: 55.533 CB :: 37.409 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>> HA :: 4.647 HB2 :: 3.524 HB3 :: 3.054 HD1 :: 6.204 HD2 :: 6.204 HE1 :: 6.329 HE2 :: 6.329 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) 1.C29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.23 V 0.22 P 0.19 I 0.13 W 0.1 E 0.02 R 0.02 H 0.02 Q 0.01 K 0.01 C Shift Assignments>> C :: 176.242 CA :: 62.292 CB :: 30.418 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.523 HA :: 4.493 HB2 :: 2.749 HB3 :: 3.226 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 :: 122.769 Ave N Shift Values>> N :: 120.17(4.64) 1.L30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.29 C 0.28 R 0.19 G 0.19 A 0.03 C Shift Assignments>> C :: 176.214 CA :: 55.033 CB :: 43.897 CG :: 27.144 CD1 :: 23.243 CD2 :: 27.100 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 :: 6.601 HA :: 4.247 HB2 :: 1.822 HB3 :: 1.516 HG :: 0.790 HD11 :: 0.820 HD12 :: 0.820 HD13 :: 0.820 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 121.171 Ave N Shift Values>> N :: 121.86(3.9) 1.R31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.46 C 0.29 G 0.16 K 0.06 C Shift Assignments>> CA :: 52.506 CB :: 32.535 CG :: 27.300 CD :: 43.300 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 :: 8.088 HA :: 4.629 HB2 :: 1.780 HB3 :: 1.725 HG2 :: 1.495 HG3 :: 1.495 HD2 :: 3.230 HD3 :: 3.150 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 118.748 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.P32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.7 P 0.28 C Shift Assignments>> C :: 175.804 CA :: 63.119 CB :: 34.410 CG :: 25.584 CD :: 49.940 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 :: 4.632 HB2 :: 2.438 HB3 :: 2.122 HG2 :: 1.927 HD2 :: 3.638 HD3 :: 3.521 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.A33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.96 C 0.02 C Shift Assignments>> C :: 178.578 CA :: 53.037 CB :: 18.873 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.200 HA :: 4.073 HB1 :: 1.294 HB2 :: 1.294 HB3 :: 1.294 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.862 Ave N Shift Values>> N :: 123.23(3.54) 1.L34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.44 L 0.34 C 0.12 A 0.07 C Shift Assignments>> C :: 177.085 CA :: 53.150 CB :: 44.870 CG :: 27.263 CD1 :: 25.162 CD2 :: 22.825 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 :: 7.281 HA :: 4.478 HB2 :: 1.502 HG :: 1.745 HD11 :: 0.661 HD12 :: 0.661 HD13 :: 0.661 HD21 :: 0.516 HD22 :: 0.516 HD23 :: 0.516 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 :: 119.137 Ave N Shift Values>> N :: 121.86(3.9) 1.Y35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.29 F 0.29 C 0.14 I 0.1 D 0.06 L 0.05 N 0.01 C Shift Assignments>> C :: 176.271 CA :: 57.966 CB :: 39.611 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 :: 8.599 HA :: 4.485 HB2 :: 2.777 HB3 :: 3.200 HD1 :: 7.279 HD2 :: 7.279 HE1 :: 7.115 HE2 :: 7.115 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 116.927 Ave N Shift Values>> N :: 120.52(4.2) 1.E36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.66 E 0.21 Q 0.11 C Shift Assignments>> C :: 175.603 CA :: 53.889 CB :: 32.661 CG :: 35.266 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 :: 7.438 HA :: 4.511 HB2 :: 2.026 HB3 :: 1.854 HG2 :: 2.146 HG3 :: 2.146 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 :: 116.912 Ave N Shift Values>> N :: 120.67(3.48) 1.V37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.58 C 0.41 C Shift Assignments>> CA :: 61.219 CB :: 32.477 CG1 :: 20.800 CG2 :: 21.562 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 :: 3.832 HB :: 2.026 HG11 :: 1.000 HG12 :: 1.000 HG13 :: 1.000 HG21 :: 0.965 HG22 :: 0.965 HG23 :: 0.965 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 :: 123.962 Ave N Shift Values>> N :: 121.14(4.54) 1.P38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.69 C 0.3 C Shift Assignments>> C :: 177.034 CA :: 62.808 CB :: 32.538 CG :: 27.346 CD :: 50.927 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 :: 4.370 HB2 :: 2.335 HB3 :: 1.959 HG2 :: 1.946 HG3 :: 1.697 HD2 :: 3.586 HD3 :: 3.362 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.D39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.28 L 0.25 K 0.15 F 0.08 N 0.06 Y 0.05 C 0.05 R 0.04 HN Overlap>> 1.E41 1.E41 C Shift Assignments>> C :: 177.575 CA :: 54.333 CB :: 41.641 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 :: 8.492 HA :: 4.615 HB2 :: 2.707 HB3 :: 2.685 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 121.562 Ave N Shift Values>> N :: 120.65(3.86) 1.G40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.72 L 0.15 R 0.04 C 0.03 F 0.01 D 0.01 C Shift Assignments>> C :: 174.274 CA :: 44.944 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.075 HA2 :: 4.026 HA3 :: 4.026 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.849 Ave N Shift Values>> N :: 109.67(3.87) 1.E41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.46 C 0.42 K 0.03 I 0.03 Q 0.03 HN Overlap>> 1.D39 1.D39 C Shift Assignments>> C :: 176.991 CA :: 56.981 CB :: 30.556 CG :: 36.583 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 :: 8.390 HA :: 4.436 HB2 :: 1.976 HG2 :: 2.306 HG3 :: 2.306 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 :: 121.558 Ave N Shift Values>> N :: 120.67(3.48) 1.W42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.23 W 0.17 E 0.12 R 0.11 H 0.09 V 0.09 Q 0.05 K 0.05 I 0.04 P 0.01 C Shift Assignments>> C :: 174.379 CA :: 59.869 CB :: 30.650 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 9.134 HA :: 4.426 HB2 :: 3.197 HB3 :: 2.969 HD1 :: 7.248 HE1 :: 9.808 HZ2 :: 7.075 HH2 :: 6.050 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 125.802 NE1 :: 128.936 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.Q43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 Q 0.37 E 0.1 K 0.05 C Shift Assignments>> C :: 174.410 CA :: 53.114 CB :: 31.364 CG :: 34.256 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 :: 6.716 HA :: 5.080 HB2 :: 1.590 HB3 :: 1.559 HG2 :: 2.161 HE21 :: 6.514 HE22 :: 7.567 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 123.606 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.C44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.16 H 0.15 C 0.15 W 0.14 E 0.14 Q 0.1 K 0.09 V 0.01 C Shift Assignments>> CA :: 56.962 CB :: 30.863 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.967 HA :: 3.577 HB2 :: 2.697 HB3 :: 2.194 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 :: 126.588 Ave N Shift Values>> N :: 120.17(4.64) 1.P45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.84 C 0.15 C Shift Assignments>> C :: 178.930 CA :: 64.874 CB :: 32.016 CG :: 28.160 CD :: 50.144 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 :: 4.096 HB2 :: 2.387 HB3 :: 1.891 HG2 :: 2.093 HG3 :: 1.991 HD2 :: 3.330 HD3 :: 3.157 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.A46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.86 C 0.06 L 0.05 V 0.01 C Shift Assignments>> C :: 180.034 CA :: 54.038 CB :: 20.102 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.154 HA :: 4.295 HB1 :: 1.544 HB2 :: 1.544 HB3 :: 1.544 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.253 Ave N Shift Values>> N :: 123.23(3.54) 1.C47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.23 V 0.23 P 0.19 W 0.1 I 0.09 R 0.03 E 0.03 H 0.02 K 0.01 Q 0.01 C Shift Assignments>> C :: 176.520 CA :: 62.013 CB :: 30.669 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.885 HA :: 4.029 HB2 :: 2.605 HB3 :: 2.827 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 :: 121.884 Ave N Shift Values>> N :: 120.17(4.64) 1.Q48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.17 H 0.16 K 0.15 C 0.13 W 0.11 R 0.1 E 0.08 L 0.05 C Shift Assignments>> CA :: 53.927 CB :: 28.818 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 :: 7.661 HA :: 4.238 HB2 :: 1.912 HB3 :: 1.752 HG2 :: 2.245 HE21 :: 6.693 HE22 :: 7.236 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 :: 119.710 NE2 :: 112.837 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.P49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.72 C 0.27 C Shift Assignments>> C :: 177.695 CA :: 62.904 CB :: 32.085 CG :: 27.420 CD :: 50.212 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 :: 4.361 HB2 :: 2.279 HB3 :: 1.926 HG2 :: 1.952 HG3 :: 1.079 HD2 :: 3.590 HD3 :: 3.466 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.A50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.97 C 0.01 C Shift Assignments>> C :: 178.187 CA :: 52.297 CB :: 19.170 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.413 HA :: 4.415 HB1 :: 1.445 HB2 :: 1.445 HB3 :: 1.445 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.239 Ave N Shift Values>> N :: 123.23(3.54) 1.T51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.9 C 0.09 C Shift Assignments>> CA :: 63.186 CB :: 70.697 CG2 :: 22.379 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 :: 7.737 HA :: 4.112 HB :: 4.249 HG21 :: 1.168 HG22 :: 1.168 HG23 :: 1.168 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 118.755 Ave N Shift Values>> N :: 115.42(4.75) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 49 #Clerical: 0 #Suspicious: 2 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 51 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 51 #Suspicious: 0 C Shift Results: #Consistent: 202 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 336 #Duplicate: 0 #Unknown: 0 #Suspicious: 4 #Anomalous: 0 N Shift Results: #Consistent: 49 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.I16 HD11 = -0.428(S), Expected = 0.68, Std = 0.2900, ChiSquare = 1.3308e-04 1.I16 HD12 = -0.428(S), Expected = 0.68, Std = 0.2900, ChiSquare = 1.3308e-04 1.I16 HD13 = -0.428(S), Expected = 0.68, Std = 0.2900, ChiSquare = 1.3308e-04 1.H26 HB3 = 1.447(S), Expected = 3.04, Std = 0.3800, ChiSquare = 2.7638e-05