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 0.96 L 0.03 C Shift Assignments>> C :: 173.804 CA :: 52.029 CB :: 20.364 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> HA :: 4.331 HB1 :: 1.565 HB2 :: 1.565 HB3 :: 1.565 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.T2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 172.387 CA :: 62.641 CB :: 70.405 CG2 :: 22.643 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 :: 8.532 HA :: 4.574 HB :: 3.967 HG21 :: 1.273 HG22 :: 1.273 HG23 :: 1.273 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 116.158 Ave N Shift Values>> N :: 115.42(4.75) 1.K3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.56 K 0.4 G 0.02 HN Overlap>> 1.E40 1.E40 C Shift Assignments>> C :: 174.459 CA :: 55.067 CB :: 36.596 CG :: 25.482 CD :: 29.641 CE :: 42.236 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 :: 8.722 HA :: 5.359 HB2 :: 1.986 HB3 :: 1.782 HG2 :: 1.503 HG3 :: 1.503 HD2 :: 1.764 HD3 :: 1.764 HE2 :: 2.965 HE3 :: 2.965 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 125.931 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.66 A 0.15 K 0.1 P 0.06 C Shift Assignments>> C :: 175.255 CA :: 50.713 CB :: 23.778 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.180 HA :: 5.269 HB1 :: 1.071 HB2 :: 1.071 HB3 :: 1.071 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.198 Ave N Shift Values>> N :: 123.23(3.54) 1.V5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.98 I 0.01 C Shift Assignments>> C :: 173.201 CA :: 60.422 CB :: 36.374 CG1 :: 21.865 CG2 :: 19.781 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 9.466 HA :: 5.368 HB :: 1.995 HG11 :: 0.863 HG12 :: 0.863 HG13 :: 0.863 HG21 :: 0.816 HG22 :: 0.816 HG23 :: 0.816 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.721 Ave N Shift Values>> N :: 121.14(4.54) 1.A6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.67 A 0.2 K 0.09 P 0.02 C Shift Assignments>> C :: 174.525 CA :: 50.966 CB :: 23.515 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.426 HA :: 4.912 HB1 :: 1.134 HB2 :: 1.134 HB3 :: 1.134 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 129.051 Ave N Shift Values>> N :: 123.23(3.54) 1.V7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 175.767 CA :: 62.049 CB :: 31.804 CG1 :: 20.804 CG2 :: 21.340 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 9.170 HA :: 4.300 HB :: 2.039 HG11 :: 0.958 HG12 :: 0.958 HG13 :: 0.958 HG21 :: 0.902 HG22 :: 0.902 HG23 :: 0.902 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 :: 125.177 Ave N Shift Values>> N :: 121.14(4.54) 1.L8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.7 R 0.16 G 0.09 A 0.03 HN Overlap>> 1.I18 1.I18 C Shift Assignments>> C :: 176.021 CA :: 53.918 CB :: 43.211 CG :: 26.837 CD1 :: 26.622 CD2 :: 23.533 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 :: 8.747 HA :: 4.347 HB2 :: 1.490 HB3 :: 0.870 HG :: 1.350 HD11 :: 0.594 HD12 :: 0.594 HD13 :: 0.594 HD21 :: 0.506 HD22 :: 0.506 HD23 :: 0.506 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 :: 126.506 Ave N Shift Values>> N :: 121.86(3.9) 1.K9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.64 R 0.28 G 0.05 A 0.01 C Shift Assignments>> C :: 175.529 CA :: 55.307 CB :: 36.578 CG :: 24.505 CD :: 29.318 CE :: 42.407 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 :: 8.357 HA :: 4.863 HB2 :: 2.055 HB3 :: 1.905 HG2 :: 1.556 HG3 :: 1.489 HD2 :: 1.631 HD3 :: 1.456 HE2 :: 3.010 HE3 :: 3.010 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 :: 121.059 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 0.88 L 0.09 C Shift Assignments>> C :: 172.562 CA :: 45.435 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.748 HA2 :: 4.520 HA3 :: 4.126 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.724 Ave N Shift Values>> N :: 109.67(3.87) 1.D11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.34 L 0.25 F 0.13 K 0.12 N 0.1 R 0.01 C Shift Assignments>> C :: 176.720 CA :: 54.790 CB :: 41.038 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 :: 8.707 HA :: 4.733 HB2 :: 2.768 HB3 :: 2.572 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 :: 121.106 Ave N Shift Values>> N :: 120.65(3.86) 1.G12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.51 L 0.26 R 0.15 F 0.03 D 0.02 C Shift Assignments>> C :: 173.569 CA :: 44.440 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.141 HA2 :: 4.240 HA3 :: 4.158 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.405 Ave N Shift Values>> N :: 109.67(3.87) 1.P13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 176.601 CA :: 63.503 CB :: 32.585 CG :: 26.245 CD :: 49.984 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 :: 4.536 HB2 :: 2.202 HB3 :: 2.158 HG2 :: 2.039 HG3 :: 2.039 HD2 :: 3.852 HD3 :: 3.600 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.V14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 176.006 CA :: 63.110 CB :: 30.644 CG1 :: 22.678 CG2 :: 21.642 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 :: 7.398 HA :: 4.550 HB :: 1.676 HG11 :: 0.791 HG12 :: 0.791 HG13 :: 0.791 HG21 :: 0.495 HG22 :: 0.495 HG23 :: 0.495 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.734 Ave N Shift Values>> N :: 121.14(4.54) 1.Q15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.9 E 0.05 K 0.04 C Shift Assignments>> C :: 174.236 CA :: 54.103 CB :: 32.391 CG :: 32.986 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 :: 8.089 HA :: 4.889 HB2 :: 2.168 HB3 :: 2.039 HG2 :: 2.356 HG3 :: 2.356 HE21 :: 7.423 HE22 :: 6.779 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 :: 123.616 NE2 :: 111.278 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.G16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.93 L 0.05 C Shift Assignments>> C :: 170.892 CA :: 46.692 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.249 HA2 :: 4.463 HA3 :: 4.333 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.656 Ave N Shift Values>> N :: 109.67(3.87) 1.I17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 174.071 CA :: 61.150 CB :: 40.879 CG1 :: 28.279 CG2 :: 17.098 CD1 :: 13.658 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 :: 8.019 HA :: 4.744 HB :: 1.726 HG12 :: 1.049 HG13 :: 1.564 HG21 :: 0.733 HG22 :: 0.733 HG23 :: 0.733 HD11 :: 0.886 HD12 :: 0.886 HD13 :: 0.886 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 :: 120.875 Ave N Shift Values>> N :: 121.46(4.28) 1.I18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.94 I 0.05 HN Overlap>> 1.L8 1.L8 C Shift Assignments>> C :: 172.609 CA :: 56.949 CB :: 37.581 CG1 :: 25.938 CG2 :: 18.469 CD1 :: 7.991 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 :: 8.802 HA :: 4.232 HB :: 1.678 HG12 :: 1.307 HG13 :: 1.143 HG21 :: 0.159 HG22 :: 0.159 HG23 :: 0.159 HD11 :: 0.378 HD12 :: 0.378 HD13 :: 0.378 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 126.502 Ave N Shift Values>> N :: 121.46(4.28) 1.N19 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> D 0.38 N 0.38 L 0.14 F 0.06 K 0.01 C Shift Assignments>> C :: 172.174 CA :: 52.253 CB :: 40.437 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 :: 8.771 HA :: 4.813 HB2 :: 1.471(S) HB3 :: 0.333(S) HD21 :: 6.498 HD22 :: 5.167(S) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 124.389 ND2 :: 111.814 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.F20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.59 G 0.4 C Shift Assignments>> C :: 176.332 CA :: 55.325 CB :: 43.282 CD1 :: 132.398 CD2 :: 132.398 CE1 :: 128.456 CE2 :: 128.456 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 :: 8.490 HA :: 5.773 HB2 :: 2.687 HB3 :: 2.687 HD1 :: 6.846 HD2 :: 6.846 HE1 :: 6.774 HE2 :: 6.774 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 :: 115.126 Ave N Shift Values>> N :: 120.45(4.18) 1.E21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.99 C Shift Assignments>> C :: 173.724 CA :: 56.129 CB :: 34.483 CG :: 37.460 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 :: 9.608 HA :: 5.339 HB2 :: 2.343 HB3 :: 2.274 HG2 :: 2.156 HG3 :: 2.268 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 :: 122.215 Ave N Shift Values>> N :: 120.67(3.48) 1.Q22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.9 E 0.07 K 0.01 C Shift Assignments>> C :: 174.695 CA :: 54.591 CB :: 32.752 CG :: 33.088 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 :: 9.182 HA :: 4.952 HB2 :: 2.286 HB3 :: 1.560 HG2 :: 2.459 HG3 :: 2.459 HE21 :: 8.297 HE22 :: 7.202 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 :: 129.749 NE2 :: 115.189 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.K23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.76 R 0.22 G 0.01 C Shift Assignments>> C :: 176.222 CA :: 59.758 CB :: 33.262 CG :: 25.614 CD :: 29.202 CE :: 42.114 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 :: 9.224 HA :: 4.120 HB2 :: 1.961 HB3 :: 1.961 HG2 :: 1.603 HG3 :: 1.475 HD2 :: 1.751 HD3 :: 1.669 HE2 :: 3.013 HE3 :: 2.978 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 :: 130.156 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.76 Q 0.23 C Shift Assignments>> C :: 177.269 CA :: 54.377 CB :: 32.484 CG :: 35.580 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 :: 8.162 HA :: 4.706 HB2 :: 1.829 HB3 :: 2.160 HG2 :: 2.244 HG3 :: 2.244 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 115.843 Ave N Shift Values>> N :: 120.67(3.48) 1.S25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.580 CA :: 61.172 CB :: 62.803 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.836 HA :: 3.982 HB2 :: 3.815 HB3 :: 3.815 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 118.277 Ave N Shift Values>> N :: 116.28(3.52) 1.N26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.72 D 0.13 F 0.07 L 0.03 E 0.02 C Shift Assignments>> C :: 175.108 CA :: 53.069 CB :: 38.134 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 :: 8.340 HA :: 4.761 HB2 :: 2.948 HB3 :: 2.904 HD21 :: 7.586 HD22 :: 6.874 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 117.136 ND2 :: 113.002 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.63 L 0.22 R 0.09 F 0.02 D 0.02 C Shift Assignments>> C :: 172.036 CA :: 44.654 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.945 HA2 :: 4.593 HA3 :: 4.010 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.072 Ave N Shift Values>> N :: 109.67(3.87) 1.P28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 176.235 CA :: 63.050 CB :: 32.957 CG :: 27.361 CD :: 49.814 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 :: 4.638 HB2 :: 1.757 HB3 :: 2.191 HG2 :: 2.021 HG3 :: 2.021 HD2 :: 3.718 HD3 :: 3.680 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.V29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 175.212 CA :: 61.170 CB :: 33.596 CG1 :: 23.548 CG2 :: 23.008 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 :: 8.972 HA :: 4.566 HB :: 2.084 HG11 :: 0.891 HG12 :: 0.891 HG13 :: 0.891 HG21 :: 1.001 HG22 :: 1.001 HG23 :: 1.001 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 :: 121.628 Ave N Shift Values>> N :: 121.14(4.54) 1.K30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.6 R 0.38 G 0.01 C Shift Assignments>> C :: 175.281 CA :: 55.905 CB :: 34.398 CG :: 25.804 CD :: 29.521 CE :: 42.194 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 :: 9.164 HA :: 4.971 HB2 :: 1.965 HB3 :: 2.054 HG2 :: 1.587 HG3 :: 1.454 HD2 :: 1.586 HD3 :: 1.586 HE2 :: 2.688 HE3 :: 2.605 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 :: 128.379 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 175.424 CA :: 60.457 CB :: 33.552 CG1 :: 20.921 CG2 :: 20.745 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 9.238 HA :: 4.975 HB :: 2.035 HG11 :: 0.273 HG12 :: 0.273 HG13 :: 0.273 HG21 :: 0.857 HG22 :: 0.857 HG23 :: 0.857 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 126.873 Ave N Shift Values>> N :: 121.14(4.54) 1.W32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.99 C Shift Assignments>> C :: 173.464 CA :: 56.138 CB :: 32.319 CD1 :: 127.084 CE3 :: 121.903 CZ2 :: 114.592 CZ3 :: 122.053 CH2 :: 124.750 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 :: 9.004 HA :: 5.550 HB2 :: 3.492 HB3 :: 3.339 HD1 :: 7.078 HE1 :: 10.312 HE3 :: 7.311 HZ2 :: 7.414 HZ3 :: 6.954 HH2 :: 7.138 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 :: 125.534 NE1 :: 129.891 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.G33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.7 L 0.19 R 0.06 F 0.02 D 0.01 C Shift Assignments>> C :: 171.370 CA :: 44.798 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.486 HA2 :: 4.938 HA3 :: 3.934 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.571 Ave N Shift Values>> N :: 109.67(3.87) 1.S34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.98 T 0.01 C Shift Assignments>> C :: 172.855 CA :: 57.063 CB :: 65.470 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.838 HA :: 5.476 HB2 :: 3.741 HB3 :: 3.741 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 114.052 Ave N Shift Values>> N :: 116.28(3.52) 1.I35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 HN Overlap>> 1.V105 1.V105 C Shift Assignments>> C :: 173.120 CA :: 60.287 CB :: 41.304 CG1 :: 27.501 CG2 :: 18.993 CD1 :: 14.399 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 :: 8.685 HA :: 4.572 HB :: 1.401 HG12 :: 0.523 HG13 :: 0.523 HG21 :: 0.652 HG22 :: 0.652 HG23 :: 0.652 HD11 :: 0.379 HD12 :: 0.379 HD13 :: 0.379 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 124.051 Ave N Shift Values>> N :: 121.46(4.28) 1.K36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.79 R 0.17 G 0.02 C Shift Assignments>> C :: 175.584 CA :: 54.540 CB :: 35.294 CG :: 24.634 CD :: 29.475 CE :: 42.233 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 :: 9.046 HA :: 5.307 HB2 :: 1.873 HB3 :: 1.818 HG2 :: 1.460 HG3 :: 1.379 HD2 :: 1.625 HD3 :: 1.625 HE2 :: 2.908 HE3 :: 2.908 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 :: 124.325 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.9 L 0.08 C Shift Assignments>> C :: 174.759 CA :: 45.664 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.297 HA2 :: 3.980 HA3 :: 3.612 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.424 Ave N Shift Values>> N :: 109.67(3.87) 1.L38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.5 G 0.37 R 0.08 A 0.03 C Shift Assignments>> C :: 176.968 CA :: 53.607 CB :: 44.085 CG :: 26.439 CD1 :: 23.796 CD2 :: 26.673 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 :: 8.296 HA :: 4.039 HB2 :: 1.354 HB3 :: 0.735 HG :: 1.212 HD11 :: 0.087 HD12 :: 0.087 HD13 :: 0.087 HD21 :: 0.346 HD22 :: 0.346 HD23 :: 0.346 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 :: 120.539 Ave N Shift Values>> N :: 121.86(3.9) 1.T39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 175.659 CA :: 61.256 CB :: 69.754 CG2 :: 22.693 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 :: 7.980 HA :: 4.227 HB :: 4.310 HG21 :: 1.352 HG22 :: 1.352 HG23 :: 1.352 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 110.650 Ave N Shift Values>> N :: 115.42(4.75) 1.E40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.5 Q 0.3 K 0.16 I 0.02 HN Overlap>> 1.K3 1.K3 C Shift Assignments>> C :: 176.209 CA :: 57.654 CB :: 30.491 CG :: 35.135 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 :: 8.713 HA :: 3.759 HB2 :: 1.888 HB3 :: 1.888 HG2 :: 2.108 HG3 :: 2.108 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 :: 125.914 Ave N Shift Values>> N :: 120.67(3.48) 1.G41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.43 L 0.31 G 0.07 D 0.06 F 0.05 K 0.03 I 0.01 C Shift Assignments>> C :: 173.050 CA :: 43.377 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.664 HA2 :: 4.596 HA3 :: 3.747 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 113.642 Ave N Shift Values>> N :: 109.67(3.87) 1.L42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 G 0.4 R 0.03 C Shift Assignments>> C :: 177.380 CA :: 55.272 CB :: 44.679 CG :: 27.332 CD1 :: 25.200 CD2 :: 24.492 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 :: 8.204 HA :: 4.766 HB2 :: 1.594 HB3 :: 1.096 HG :: 1.595 HD11 :: 0.839 HD12 :: 0.839 HD13 :: 0.839 HD21 :: 0.778 HD22 :: 0.778 HD23 :: 0.778 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 :: 120.360 Ave N Shift Values>> N :: 121.86(3.9) 1.H43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.53 W 0.46 C Shift Assignments>> CA :: 54.798 CB :: 31.655 CD2 :: 120.013 CE1 :: 138.816 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 :: 8.809 HA :: 4.482 HB2 :: 3.513 HB3 :: 2.565 HD2 :: 6.857 HE1 :: 7.736 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 :: 117.098 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.G44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.92 L 0.06 C Shift Assignments>> C :: 172.312 CA :: 46.314 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.793 HA2 :: 4.721 HA3 :: 3.999 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.369 Ave N Shift Values>> N :: 109.67(3.87) 1.F45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.94 G 0.05 C Shift Assignments>> C :: 173.284 CA :: 55.510 CB :: 42.590 CD1 :: 132.205 CD2 :: 132.205 CE1 :: 130.266 CE2 :: 130.266 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 :: 8.589 HA :: 5.784 HB2 :: 3.256 HB3 :: 2.863 HD1 :: 7.154 HD2 :: 7.154 HE1 :: 6.810 HE2 :: 6.810 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 :: 125.795 Ave N Shift Values>> N :: 120.45(4.18) 1.W46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.99 C Shift Assignments>> C :: 173.445 CA :: 56.011 CB :: 32.213 CD1 :: 126.539 CE3 :: 121.396 CZ2 :: 114.099 CZ3 :: 121.107 CH2 :: 124.338 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 8.595 HA :: 5.045 HB2 :: 3.131 HB3 :: 3.501 HD1 :: 6.932 HE1 :: 10.205 HE3 :: 7.449 HZ2 :: 7.265 HZ3 :: 7.002 HH2 :: 6.904 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 122.436 NE1 :: 130.037 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.V47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 175.520 CA :: 61.314 CB :: 31.821 CG1 :: 22.507 CG2 :: 21.372 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 :: 8.920 HA :: 4.340 HB :: 1.941 HG11 :: 0.718 HG12 :: 0.718 HG13 :: 0.718 HG21 :: 0.781 HG22 :: 0.781 HG23 :: 0.781 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 :: 122.288 Ave N Shift Values>> N :: 121.14(4.54) 1.H48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.5 H 0.49 C Shift Assignments>> CA :: 58.752 CB :: 31.006 CD2 :: 118.793 CE1 :: 138.414 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 :: 8.845 HA :: 3.697 HB2 :: 3.153 HB3 :: 2.813 HD2 :: 6.883 HE1 :: 7.609 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 :: 128.133 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.G49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.67 L 0.2 R 0.07 F 0.02 D 0.01 C Shift Assignments>> C :: 173.423 CA :: 44.746 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.898 HA2 :: 4.116 HA3 :: 3.461 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 115.484 Ave N Shift Values>> N :: 109.67(3.87) 1.A50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.98 C Shift Assignments>> C :: 178.393 CA :: 52.330 CB :: 19.404 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.987 HA :: 4.334 HB1 :: 1.314 HB2 :: 1.314 HB3 :: 1.314 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.728 Ave N Shift Values>> N :: 123.23(3.54) 1.G51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.92 L 0.06 C Shift Assignments>> C :: 174.514 CA :: 46.174 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.510 HA2 :: 3.858 HA3 :: 3.814 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.312 Ave N Shift Values>> N :: 109.67(3.87) 1.G52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.09 C Shift Assignments>> C :: 173.280 CA :: 45.407 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.904 HA2 :: 3.929 HA3 :: 3.929 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.458 Ave N Shift Values>> N :: 109.67(3.87) 1.D53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.33 L 0.26 K 0.14 F 0.12 N 0.09 R 0.01 C Shift Assignments>> C :: 176.480 CA :: 54.758 CB :: 41.196 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 :: 8.155 HA :: 4.497 HB2 :: 2.751 HB3 :: 2.485 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 :: 120.901 Ave N Shift Values>> N :: 120.65(3.86) 1.L54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.92 A 0.05 G 0.02 C Shift Assignments>> C :: 176.698 CA :: 54.788 CB :: 42.215 CG :: 25.886 CD1 :: 23.262 CD2 :: 23.258 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 :: 8.280 HA :: 4.548 HB2 :: 1.647 HB3 :: 1.549 HG :: 0.439 HD11 :: 0.748 HD12 :: 0.748 HD13 :: 0.748 HD21 :: 0.748 HD22 :: 0.748 HD23 :: 0.748 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 :: 126.300 Ave N Shift Values>> N :: 121.86(3.9) 1.G55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.83 L 0.12 R 0.02 F 0.01 C Shift Assignments>> C :: 172.647 CA :: 45.169 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.437 HA2 :: 4.233 HA3 :: 3.802 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.936 Ave N Shift Values>> N :: 109.67(3.87) 1.N56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.35 L 0.29 K 0.1 N 0.09 R 0.08 F 0.04 G 0.01 C Shift Assignments>> C :: 176.437 CA :: 52.491 CB :: 42.159 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 :: 8.397 HA :: 5.574 HB2 :: 2.571 HB3 :: 2.409 HD21 :: 7.027 HD22 :: 7.638 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 :: 117.885 ND2 :: 114.491 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.V57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.97 A 0.02 C Shift Assignments>> C :: 174.582 CA :: 59.316 CB :: 32.925 CG1 :: 21.750 CG2 :: 18.535 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 9.041 HA :: 4.603 HB :: 1.776 HG11 :: 0.235 HG12 :: 0.235 HG13 :: 0.235 HG21 :: 0.466 HG22 :: 0.466 HG23 :: 0.466 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 :: 115.280 Ave N Shift Values>> N :: 121.14(4.54) 1.T58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 173.629 CA :: 61.653 CB :: 69.989 CG2 :: 21.424 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 :: 8.627 HA :: 4.641 HB :: 3.936 HG21 :: 1.026 HG22 :: 1.026 HG23 :: 1.026 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 :: 118.976 Ave N Shift Values>> N :: 115.42(4.75) 1.A59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.93 L 0.05 G 0.01 C Shift Assignments>> C :: 177.604 CA :: 49.654 CB :: 21.288 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.209 HA :: 4.668 HB1 :: 1.290 HB2 :: 1.290 HB3 :: 1.290 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 129.245 Ave N Shift Values>> N :: 123.23(3.54) 1.D60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.39 L 0.25 N 0.14 K 0.1 F 0.05 R 0.03 C Shift Assignments>> C :: 177.237 CA :: 52.550 CB :: 41.651 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 :: 8.476 HA :: 4.574 HB2 :: 3.348 HB3 :: 2.886 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 :: 124.732 Ave N Shift Values>> N :: 120.65(3.86) 1.K61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.75 R 0.22 G 0.01 C Shift Assignments>> C :: 177.251 CA :: 58.588 CB :: 31.832 CG :: 23.945 CD :: 29.369 CE :: 42.241 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 :: 8.208 HA :: 4.005 HB2 :: 1.878 HB3 :: 1.822 HG2 :: 1.441 HG3 :: 1.366 HD2 :: 1.693 HD3 :: 1.693 HE2 :: 3.019 HE3 :: 3.019 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 :: 115.349 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.32 L 0.28 K 0.16 F 0.09 N 0.07 R 0.04 C Shift Assignments>> C :: 176.371 CA :: 54.349 CB :: 41.576 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 :: 8.171 HA :: 4.786 HB2 :: 2.803 HB3 :: 2.883 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 119.730 Ave N Shift Values>> N :: 120.65(3.86) 1.G63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.92 L 0.05 C Shift Assignments>> C :: 172.927 CA :: 46.961 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.420 HA2 :: 4.148 HA3 :: 3.810 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.347 Ave N Shift Values>> N :: 109.67(3.87) 1.V64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 176.457 CA :: 61.694 CB :: 32.909 CG1 :: 21.777 CG2 :: 21.477 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 :: 7.960 HA :: 4.707 HB :: 2.184 HG11 :: 0.868 HG12 :: 0.868 HG13 :: 0.868 HG21 :: 0.786 HG22 :: 0.786 HG23 :: 0.786 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 :: 119.521 Ave N Shift Values>> N :: 121.14(4.54) 1.A65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.92 L 0.06 C Shift Assignments>> C :: 174.893 CA :: 50.239 CB :: 21.311 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.556 HA :: 5.058 HB1 :: 0.829 HB2 :: 0.829 HB3 :: 0.829 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 131.165 Ave N Shift Values>> N :: 123.23(3.54) 1.D66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.3 D 0.29 K 0.16 R 0.09 F 0.07 N 0.05 C Shift Assignments>> C :: 175.577 CA :: 54.115 CB :: 42.082 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 :: 8.624 HA :: 5.046 HB2 :: 2.622 HB3 :: 2.526 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 :: 124.926 Ave N Shift Values>> N :: 120.65(3.86) 1.V67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 176.600 CA :: 61.832 CB :: 33.872 CG1 :: 20.884 CG2 :: 20.940 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 :: 8.627 HA :: 4.176 HB :: 1.610 HG11 :: 0.720 HG12 :: 0.720 HG13 :: 0.720 HG21 :: 0.477 HG22 :: 0.477 HG23 :: 0.477 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 124.667 Ave N Shift Values>> N :: 121.14(4.54) 1.S68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.111 CA :: 58.298 CB :: 62.733 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.841 HA :: 5.149 HB2 :: 3.887 HB3 :: 3.855 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 :: 123.498 Ave N Shift Values>> N :: 116.28(3.52) 1.I69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.7 I 0.28 C Shift Assignments>> C :: 174.577 CA :: 60.364 CB :: 44.048 CG1 :: 27.495 CG2 :: 18.019 CD1 :: 14.981 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 9.412 HA :: 4.729 HB :: 1.846 HG12 :: 1.503 HG13 :: 1.197 HG21 :: 1.065 HG22 :: 1.065 HG23 :: 1.065 HD11 :: 0.994 HD12 :: 0.994 HD13 :: 0.994 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 126.224 Ave N Shift Values>> N :: 121.46(4.28) 1.E70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.97 I 0.01 C Shift Assignments>> C :: 174.964 CA :: 55.775 CB :: 32.521 CG :: 37.425 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 :: 8.635 HA :: 5.267 HB2 :: 1.984 HB3 :: 1.908 HG2 :: 2.100 HG3 :: 2.100 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 124.449 Ave N Shift Values>> N :: 120.67(3.48) 1.D71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.83 L 0.14 C Shift Assignments>> C :: 174.997 CA :: 54.101 CB :: 46.146 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 :: 9.121 HA :: 5.059 HB2 :: 2.545 HB3 :: 2.400 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 :: 125.961 Ave N Shift Values>> N :: 120.65(3.86) 1.S72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.844 CA :: 58.734 CB :: 64.199 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.862 HA :: 4.802 HB2 :: 3.936 HB3 :: 3.936 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 118.988 Ave N Shift Values>> N :: 116.28(3.52) 1.V73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 HN Overlap>> 1.R100 1.R100 C Shift Assignments>> C :: 177.987 CA :: 64.257 CB :: 32.187 CG1 :: 21.362 CG2 :: 21.729 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 :: 8.781 HA :: 4.042 HB :: 2.389 HG11 :: 0.888 HG12 :: 0.888 HG13 :: 0.888 HG21 :: 0.950 HG22 :: 0.950 HG23 :: 0.950 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 :: 123.100 Ave N Shift Values>> N :: 121.14(4.54) 1.I74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 172.923 CA :: 61.503 CB :: 39.893 CG1 :: 24.410 CG2 :: 17.973 CD1 :: 14.303 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.774 HA :: 4.314 HB :: 1.823 HG12 :: 1.457 HG13 :: 1.237 HG21 :: 0.939 HG22 :: 0.939 HG23 :: 0.939 HD11 :: 0.809 HD12 :: 0.809 HD13 :: 0.809 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 :: 113.468 Ave N Shift Values>> N :: 121.46(4.28) 1.S75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.584 CA :: 56.184 CB :: 65.492 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.438 HA :: 4.525 HB2 :: 3.522 HB3 :: 3.830 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 :: 108.613 Ave N Shift Values>> N :: 116.28(3.52) 1.L76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.58 A 0.38 R 0.03 C Shift Assignments>> C :: 175.183 CA :: 54.268 CB :: 41.027 CG :: 27.051 CD1 :: 21.935 CD2 :: 26.125 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 :: 8.300 HA :: 4.513 HB2 :: 1.631 HB3 :: 1.829 HG :: 1.458 HD11 :: 0.440 HD12 :: 0.440 HD13 :: 0.440 HD21 :: 0.691 HD22 :: 0.691 HD23 :: 0.691 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 :: 122.109 Ave N Shift Values>> N :: 121.86(3.9) 1.S77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.97 T 0.02 C Shift Assignments>> C :: 173.835 CA :: 57.544 CB :: 65.667 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.243 HA :: 4.701 HB2 :: 3.815 HB3 :: 3.815 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 :: 112.516 Ave N Shift Values>> N :: 116.28(3.52) 1.G78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.78 L 0.14 R 0.03 F 0.01 D 0.01 HN Overlap>> 1.G104 1.G104 C Shift Assignments>> C :: 175.652 CA :: 45.015 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.645 HA2 :: 4.243 HA3 :: 3.875 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.091 Ave N Shift Values>> N :: 109.67(3.87) 1.D79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.34 D 0.24 L 0.21 K 0.07 N 0.06 I 0.04 C Shift Assignments>> C :: 177.290 CA :: 56.631 CB :: 40.397 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 :: 8.682 HA :: 4.250 HB2 :: 2.443 HB3 :: 2.364 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 :: 120.130 Ave N Shift Values>> N :: 120.65(3.86) 1.H80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.57 W 0.42 C Shift Assignments>> CA :: 53.885 CB :: 27.895 CD2 :: 119.670 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 :: 8.905 HA :: 4.792 HB2 :: 3.036 HB3 :: 3.444 HD2 :: 7.125 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 :: 116.608 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.S81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 177.028 CA :: 57.723 CB :: 64.172 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.057 HA :: 3.919 HB2 :: 3.627 HB3 :: 3.625 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 113.192 Ave N Shift Values>> N :: 116.28(3.52) 1.I82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 175.415 CA :: 61.615 CB :: 37.291 CG1 :: 25.007 CG2 :: 17.832 CD1 :: 14.919 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.967 HA :: 4.153 HB :: 1.993 HG12 :: 1.110 HG13 :: 0.718 HG21 :: 0.990 HG22 :: 0.990 HG23 :: 0.990 HD11 :: 0.252 HD12 :: 0.252 HD13 :: 0.252 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 :: 116.862 Ave N Shift Values>> N :: 121.46(4.28) 1.I83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 177.565 CA :: 62.550 CB :: 34.684 CG1 :: 27.710 CG2 :: 17.787 CD1 :: 11.471 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.876 HA :: 3.255 HB :: 1.806 HG12 :: 1.397 HG13 :: 1.143 HG21 :: 0.906 HG22 :: 0.906 HG23 :: 0.906 HD11 :: 0.612 HD12 :: 0.612 HD13 :: 0.612 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 :: 121.984 Ave N Shift Values>> N :: 121.46(4.28) 1.G84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.76 L 0.16 R 0.04 F 0.01 D 0.01 C Shift Assignments>> C :: 174.860 CA :: 44.939 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.079 HA2 :: 4.402 HA3 :: 3.508 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 116.763 Ave N Shift Values>> N :: 109.67(3.87) 1.R85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.74 K 0.14 G 0.1 C Shift Assignments>> C :: 174.452 CA :: 55.047 CB :: 31.184 CG :: 27.617 CD :: 43.332 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 :: 7.975 HA :: 4.522 HB2 :: 1.957 HB3 :: 1.876 HG2 :: 1.584 HG3 :: 1.521 HD2 :: 3.121 HD3 :: 3.149 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 :: 119.854 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.T86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 172.296 CA :: 63.138 CB :: 70.278 CG2 :: 21.998 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 :: 8.764 HA :: 4.533 HB :: 3.878 HG21 :: 1.009 HG22 :: 1.009 HG23 :: 1.009 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 116.360 Ave N Shift Values>> N :: 115.42(4.75) 1.L87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.45 L 0.26 R 0.16 A 0.11 C Shift Assignments>> C :: 174.630 CA :: 53.676 CB :: 44.204 CG :: 26.584 CD1 :: 22.903 CD2 :: 27.332 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 9.076 HA :: 4.708 HB2 :: 1.769 HB3 :: 1.022 HG :: 1.280 HD11 :: 0.353 HD12 :: 0.353 HD13 :: 0.353 HD21 :: 0.794 HD22 :: 0.794 HD23 :: 0.794 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 :: 130.374 Ave N Shift Values>> N :: 121.86(3.9) 1.V88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 174.051 CA :: 60.795 CB :: 35.787 CG1 :: 22.005 CG2 :: 20.936 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 9.056 HA :: 4.717 HB :: 1.666 HG11 :: 0.638 HG12 :: 0.638 HG13 :: 0.638 HG21 :: 0.620 HG22 :: 0.620 HG23 :: 0.620 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 :: 122.983 Ave N Shift Values>> N :: 121.14(4.54) 1.V89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 174.937 CA :: 59.504 CB :: 34.537 CG1 :: 22.378 CG2 :: 21.363 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 :: 7.953 HA :: 5.316 HB :: 1.763 HG11 :: 0.885 HG12 :: 0.885 HG13 :: 0.885 HG21 :: 0.830 HG22 :: 0.830 HG23 :: 0.830 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.605 Ave N Shift Values>> N :: 121.14(4.54) 1.H90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.34 K 0.3 R 0.1 H 0.1 W 0.06 E 0.03 V 0.02 C Shift Assignments>> CA :: 55.955 CB :: 33.476 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 :: 9.325 HA :: 5.126 HB2 :: 3.645 HB3 :: 2.962 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 :: 127.910 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.E91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.8 Q 0.1 I 0.05 K 0.02 C Shift Assignments>> C :: 176.357 CA :: 59.193 CB :: 31.565 CG :: 35.800 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.711 HA :: 4.196 HB2 :: 2.254 HB3 :: 2.157 HG2 :: 2.422 HG3 :: 2.422 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 :: 122.385 Ave N Shift Values>> N :: 120.67(3.48) 1.K92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.72 R 0.24 G 0.02 C Shift Assignments>> C :: 175.405 CA :: 54.713 CB :: 34.295 CG :: 25.186 CD :: 29.181 CE :: 42.377 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>> HA :: 4.590 HB2 :: 1.947 HB3 :: 1.667 HG2 :: 1.377 HG3 :: 1.377 HD2 :: 1.642 HD3 :: 1.642 HE2 :: 2.963 HE3 :: 2.963 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) 1.A93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.97 L 0.02 C Shift Assignments>> C :: 177.790 CA :: 52.470 CB :: 19.988 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.094 HA :: 4.078 HB1 :: 1.238 HB2 :: 1.238 HB3 :: 1.238 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.958 Ave N Shift Values>> N :: 123.23(3.54) 1.G94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.77 L 0.15 R 0.03 F 0.01 D 0.01 C Shift Assignments>> C :: 173.432 CA :: 44.985 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.776 HA2 :: 4.057 HA3 :: 3.782 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.763 Ave N Shift Values>> N :: 109.67(3.87) 1.A95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.99 C Shift Assignments>> C :: 178.052 CA :: 52.506 CB :: 18.446 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.289 HA :: 3.864 HB1 :: 0.977 HB2 :: 0.977 HB3 :: 0.977 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.336 Ave N Shift Values>> N :: 123.23(3.54) 1.G96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.87 L 0.09 R 0.01 C Shift Assignments>> C :: 173.513 CA :: 45.340 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 3.525 HA3 :: 3.422 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.A97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.98 L 0.01 C Shift Assignments>> C :: 177.556 CA :: 52.732 CB :: 19.563 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.695 HA :: 4.165 HB1 :: 1.224 HB2 :: 1.224 HB3 :: 1.224 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.210 Ave N Shift Values>> N :: 123.23(3.54) 1.G98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.73 L 0.17 R 0.05 F 0.01 D 0.01 C Shift Assignments>> C :: 174.303 CA :: 44.876 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.325 HA2 :: 3.997 HA3 :: 3.997 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.311 Ave N Shift Values>> N :: 109.67(3.87) 1.S99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.068 CA :: 59.035 CB :: 64.053 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.743 HA :: 4.449 HB2 :: 3.865 HB3 :: 3.808 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 :: 117.196 Ave N Shift Values>> N :: 116.28(3.52) 1.R100 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.73 G 0.23 K 0.02 HN Overlap>> 1.V73 1.V73 C Shift Assignments>> C :: 175.883 CA :: 56.370 CB :: 30.630 CG :: 26.896 CD :: 43.955 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 :: 8.729 HA :: 3.953 HB2 :: 1.799 HB3 :: 1.595 HG2 :: 1.684 HG3 :: 1.402 HD2 :: 3.149 HD3 :: 3.039 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 :: 123.147 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.L101 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.68 G 0.22 A 0.08 C Shift Assignments>> C :: 176.910 CA :: 55.777 CB :: 43.614 CG :: 27.128 CD1 :: 22.373 CD2 :: 22.377 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 :: 8.822 HA :: 4.383 HB2 :: 1.377 HB3 :: 1.286 HG :: 0.780 HD11 :: 0.840 HD12 :: 0.840 HD13 :: 0.840 HD21 :: 0.840 HD22 :: 0.840 HD23 :: 0.840 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 :: 124.641 Ave N Shift Values>> N :: 121.86(3.9) 1.A102 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.74 L 0.25 C Shift Assignments>> C :: 174.823 CA :: 51.357 CB :: 21.944 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.595 HA :: 4.460 HB1 :: 0.949 HB2 :: 0.949 HB3 :: 0.949 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 116.215 Ave N Shift Values>> N :: 123.23(3.54) 1.S103 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.54 T 0.45 C Shift Assignments>> C :: 173.981 CA :: 57.502 CB :: 67.149 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.554 HA :: 5.779 HB2 :: 3.780 HB3 :: 3.714 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 :: 111.372 Ave N Shift Values>> N :: 116.28(3.52) 1.G104 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.92 L 0.06 HN Overlap>> 1.G78 1.G78 C Shift Assignments>> C :: 171.404 CA :: 46.302 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.552 HA2 :: 4.426 HA3 :: 4.076 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.088 Ave N Shift Values>> N :: 109.67(3.87) 1.V105 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 HN Overlap>> 1.I35 1.I35 C Shift Assignments>> C :: 176.287 CA :: 62.841 CB :: 32.489 CG1 :: 21.983 CG2 :: 20.907 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 :: 8.730 HA :: 4.221 HB :: 1.889 HG11 :: 0.932 HG12 :: 0.932 HG13 :: 0.932 HG21 :: 0.765 HG22 :: 0.765 HG23 :: 0.765 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.I106 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 175.896 CA :: 62.379 CB :: 37.618 CG1 :: 28.477 CG2 :: 18.370 CD1 :: 15.356 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 :: 8.718 HA :: 3.996 HB :: 1.838 HG12 :: 1.763 HG13 :: 0.547 HG21 :: 0.127 HG22 :: 0.127 HG23 :: 0.127 HD11 :: 0.448 HD12 :: 0.448 HD13 :: 0.448 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 :: 129.056 Ave N Shift Values>> N :: 121.46(4.28) 1.G107 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.38 L 0.32 G 0.14 D 0.05 F 0.05 K 0.02 C Shift Assignments>> C :: 172.505 CA :: 43.668 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.912 HA2 :: 4.781 HA3 :: 3.842 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 117.813 Ave N Shift Values>> N :: 109.67(3.87) 1.I108 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 175.473 CA :: 61.547 CB :: 38.473 CG1 :: 28.354 CG2 :: 17.610 CD1 :: 12.455 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 :: 8.535 HA :: 4.194 HB :: 1.857 HG12 :: 1.680 HG13 :: 1.361 HG21 :: 1.016 HG22 :: 1.016 HG23 :: 1.016 HD11 :: 0.966 HD12 :: 0.966 HD13 :: 0.966 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 :: 121.052 Ave N Shift Values>> N :: 121.46(4.28) 1.A109 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.96 L 0.03 C Shift Assignments>> C :: 175.447 CA :: 51.266 CB :: 20.530 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.310 HA :: 4.587 HB1 :: 1.247 HB2 :: 1.247 HB3 :: 1.247 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 131.036 Ave N Shift Values>> N :: 123.23(3.54) 1.Q110 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.78 R 0.12 Q 0.09 C Shift Assignments>> C :: 171.708 CA :: 57.405 CB :: 30.607 CG :: 30.610 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 :: 8.040 HA :: 4.205 HB2 :: 2.114 HB3 :: 1.935 HG2 :: 2.327 HG3 :: 2.327 HE21 :: 7.543 HE22 :: 6.840 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 :: 124.952 NE2 :: 112.148 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) ########################################################################### Overall Results: #Consistent: 109 #Clerical: 0 #Suspicious: 1 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 110 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 110 #Suspicious: 0 C Shift Results: #Consistent: 444 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 719 #Duplicate: 0 #Unknown: 0 #Suspicious: 3 #Anomalous: 0 N Shift Results: #Consistent: 113 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.N19 HB2 = 1.471(S), Expected = 2.81, Std = 0.3100, ChiSquare = 1.5649e-05 1.N19 HB3 = 0.333(S), Expected = 2.75, Std = 0.3300, ChiSquare = 2.4025e-13 1.N19 HD22 = 5.167(S), Expected = 7.14, Std = 0.4900, ChiSquare = 5.6606e-05