Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.S1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.N4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.56 D 0.18 C 0.1 F 0.07 L 0.04 C Shift Assignments>> C :: 175.628 CA :: 53.209 CB :: 38.744 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> HA :: 4.232 HB2 :: 2.821 HB3 :: 2.871 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 120.600 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.82 L 0.11 C 0.03 R 0.01 F 0.01 C Shift Assignments>> C :: 173.865 CA :: 45.207 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.304 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.818 Ave N Shift Values>> N :: 109.67(3.87) 1.M6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.59 C 0.29 Q 0.09 K 0.01 HN Overlap>> 1.L14 1.L14 C Shift Assignments>> C :: 174.268 CA :: 53.345 CB :: 32.505 CG :: 32.062 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 8.025 HA :: 4.761 HB2 :: 1.940 HB3 :: 1.985 HG2 :: 2.508 HG3 :: 2.579 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 120.875 Ave N Shift Values>> N :: 120.09(3.57) 1.P7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.73 C 0.26 C Shift Assignments>> C :: 176.834 CA :: 63.076 CB :: 32.111 CG :: 27.472 CD :: 50.714 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 :: 4.388 HB2 :: 1.837 HB3 :: 2.241 HG2 :: 1.971 HG3 :: 1.971 HD2 :: 3.614 HD3 :: 3.809 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.L8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.29 D 0.19 K 0.18 R 0.16 F 0.08 C 0.05 N 0.01 C Shift Assignments>> C :: 177.296 CA :: 55.223 CB :: 42.368 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 :: 8.320 HA :: 4.241 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 :: 122.248 Ave N Shift Values>> N :: 121.86(3.9) 1.N9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.57 D 0.17 C 0.1 F 0.07 L 0.04 M 0.01 C Shift Assignments>> C :: 175.162 CA :: 53.194 CB :: 38.648 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 :: 8.398 HA :: 4.633 HB2 :: 2.752 HB3 :: 2.752 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 119.005 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.Q10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.3 K 0.27 C 0.24 E 0.08 M 0.05 R 0.02 C Shift Assignments>> C :: 176.440 CA :: 56.222 CB :: 29.370 CG :: 33.919 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 :: 8.357 HA :: 4.275 HB2 :: 1.919 HB3 :: 2.096 HG2 :: 2.301 HG3 :: 2.301 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 :: 120.721 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.G11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.85 L 0.08 C 0.02 C Shift Assignments>> C :: 173.948 CA :: 45.398 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.385 HA2 :: 3.884 HA3 :: 3.884 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.675 Ave N Shift Values>> N :: 109.67(3.87) 1.A12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.87 M 0.1 C 0.01 C Shift Assignments>> C :: 177.590 CA :: 52.393 CB :: 19.129 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.035 HA :: 4.242 HB1 :: 1.327 HB2 :: 1.327 HB3 :: 1.327 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.791 Ave N Shift Values>> N :: 123.23(3.54) 1.A13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.86 M 0.11 C 0.01 HN Overlap>> 1.I39 1.I39 C Shift Assignments>> C :: 177.649 CA :: 52.396 CB :: 18.906 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.171 HA :: 4.260 HB1 :: 1.338 HB2 :: 1.338 HB3 :: 1.338 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.975 Ave N Shift Values>> N :: 123.23(3.54) 1.L14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.46 K 0.35 C 0.12 R 0.03 G 0.01 HN Overlap>> 1.M6 1.M6 C Shift Assignments>> C :: 177.853 CA :: 55.246 CB :: 42.425 CD1 :: 24.360 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 :: 8.084 HA :: 4.268 HB2 :: 1.602 HB3 :: 1.512 HD11 :: 0.881 HD12 :: 0.881 HD13 :: 0.881 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 :: 120.962 Ave N Shift Values>> N :: 121.86(3.9) 1.G15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.83 L 0.1 C 0.02 R 0.01 F 0.01 HN Overlap>> 1.G69 1.G69 C Shift Assignments>> C :: 173.820 CA :: 45.255 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.238 HA2 :: 3.884 HA3 :: 3.884 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.176 Ave N Shift Values>> N :: 109.67(3.87) 1.I16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.49 F 0.26 C 0.22 C Shift Assignments>> C :: 175.775 CA :: 60.795 CB :: 38.913 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 :: 7.886 HA :: 4.155 HB :: 1.792 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 :: 119.735 Ave N Shift Values>> N :: 121.46(4.28) 1.A17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.9 M 0.07 C 0.01 C Shift Assignments>> C :: 177.569 CA :: 52.150 CB :: 19.378 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.348 HA :: 4.469 HB1 :: 1.323 HB2 :: 1.323 HB3 :: 1.323 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 128.068 Ave N Shift Values>> N :: 123.23(3.54) 1.T18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.89 C 0.1 C Shift Assignments>> C :: 174.185 CA :: 61.552 CB :: 70.132 CG2 :: 21.603 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 :: 8.206 HA :: 4.347 HB :: 4.152 HG21 :: 1.146 HG22 :: 1.146 HG23 :: 1.146 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 114.568 Ave N Shift Values>> N :: 115.42(4.75) 1.V19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.41 C 0.29 P 0.11 K 0.05 Q 0.03 M 0.02 R 0.02 H 0.01 I 0.01 E 0.01 C Shift Assignments>> C :: 175.992 CA :: 61.445 CB :: 33.212 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 :: 8.095 HA :: 4.335 HB :: 1.958 HG11 :: 0.853 HG12 :: 0.853 HG13 :: 0.853 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 :: 121.113 Ave N Shift Values>> N :: 121.14(4.54) 1.D20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.36 L 0.24 N 0.12 K 0.11 F 0.07 C 0.05 R 0.02 C Shift Assignments>> C :: 177.036 CA :: 53.514 CB :: 41.382 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 :: 8.395 HA :: 4.578 HB2 :: 2.881 HB3 :: 2.644 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 :: 124.280 Ave N Shift Values>> N :: 120.65(3.86) 1.A21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.72 M 0.24 C 0.01 C Shift Assignments>> C :: 178.409 CA :: 53.604 CB :: 18.658 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.257 HA :: 4.145 HB1 :: 1.379 HB2 :: 1.379 HB3 :: 1.379 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.751 Ave N Shift Values>> N :: 123.23(3.54) 1.Q22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.18 K 0.18 H 0.15 E 0.13 C 0.13 R 0.11 M 0.03 L 0.02 I 0.01 C Shift Assignments>> C :: 176.606 CA :: 56.028 CB :: 28.966 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 :: 8.199 HA :: 4.270 HB2 :: 2.172 HB3 :: 2.172 HG2 :: 2.022 HG3 :: 2.314 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 117.076 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.G23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.86 L 0.08 C 0.02 C Shift Assignments>> C :: 174.245 CA :: 45.492 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.193 HA2 :: 3.904 HA3 :: 3.904 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.857 Ave N Shift Values>> N :: 109.67(3.87) 1.R24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.49 C 0.37 G 0.06 K 0.06 C Shift Assignments>> C :: 176.288 CA :: 55.987 CB :: 30.638 CG :: 27.220 CD :: 43.308 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 :: 8.189 HA :: 4.301 HB2 :: 1.775 HB3 :: 1.775 HG2 :: 1.573 HG3 :: 1.573 HD2 :: 3.137 HD3 :: 3.137 HE :: 7.378 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 :: 121.008 NE :: 87.584 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.I25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.54 C 0.22 F 0.2 E 0.01 HN Overlap>> 1.K32 1.K32 C Shift Assignments>> C :: 176.166 CA :: 61.237 CB :: 38.466 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 :: 8.181 HA :: 4.162 HB :: 1.757 HG13 :: 1.481 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 :: 122.519 Ave N Shift Values>> N :: 121.46(4.28) 1.Q26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.18 Q 0.17 R 0.16 E 0.13 C 0.13 K 0.11 M 0.07 C Shift Assignments>> C :: 175.330 CA :: 55.170 CB :: 29.834 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 :: 8.463 HA :: 4.370 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 :: 125.536 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.I27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.51 C 0.24 F 0.2 E 0.02 HN Overlap>> 1.A36 1.A36 C Shift Assignments>> C :: 176.257 CA :: 60.973 CB :: 38.306 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 :: 8.272 HA :: 4.179 HB :: 1.784 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 123.627 Ave N Shift Values>> N :: 121.46(4.28) 1.V28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.65 C 0.34 C Shift Assignments>> C :: 175.709 CA :: 62.134 CB :: 32.858 CG1 :: 20.906 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 :: 8.259 HA :: 4.079 HB :: 1.991 HG11 :: 0.860 HG12 :: 0.860 HG13 :: 0.860 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 :: 124.878 Ave N Shift Values>> N :: 121.14(4.54) 1.N29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.55 D 0.19 C 0.1 F 0.07 L 0.05 C Shift Assignments>> C :: 175.132 CA :: 53.196 CB :: 38.799 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.500 HA :: 4.656 HB2 :: 2.697 HB3 :: 2.792 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 :: 122.715 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.Q30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.18 H 0.16 K 0.16 E 0.14 R 0.13 C 0.12 M 0.05 I 0.01 L 0.01 HN Overlap>> 1.N41 1.N41 C Shift Assignments>> C :: 175.607 CA :: 55.936 CB :: 29.339 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 :: 8.413 HA :: 4.250 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 121.078 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.N31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.58 D 0.16 C 0.1 F 0.07 L 0.04 M 0.01 E 0.01 C Shift Assignments>> C :: 174.630 CA :: 53.172 CB :: 38.559 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 :: 8.405 HA :: 4.618 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 119.415 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.K32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.58 C 0.3 R 0.09 HN Overlap>> 1.I25 1.I25 C Shift Assignments>> C :: 174.198 CA :: 54.237 CB :: 32.680 CG :: 24.597 CD :: 29.182 CE :: 42.014 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 :: 8.085 HA :: 4.555 HB2 :: 1.655 HB3 :: 1.776 HG2 :: 1.385 HG3 :: 1.419 HD2 :: 1.646 HD3 :: 1.646 HE2 :: 2.949 HE3 :: 2.949 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 :: 122.566 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.P33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.71 C 0.28 C Shift Assignments>> C :: 176.793 CA :: 62.847 CB :: 31.935 CD :: 50.660 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>> HD2 :: 3.592 HD3 :: 3.766 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.I34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.51 F 0.23 C 0.22 C Shift Assignments>> C :: 176.100 CA :: 60.976 CB :: 38.754 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 :: 8.190 HA :: 4.057 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 :: 121.376 Ave N Shift Values>> N :: 121.46(4.28) 1.A35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.88 M 0.09 C 0.01 C Shift Assignments>> C :: 177.329 CA :: 52.148 CB :: 19.113 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.301 HA :: 4.265 HB1 :: 1.333 HB2 :: 1.333 HB3 :: 1.333 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 128.411 Ave N Shift Values>> N :: 123.23(3.54) 1.A36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.87 M 0.1 C 0.01 HN Overlap>> 1.I27 1.I27 C Shift Assignments>> C :: 177.507 CA :: 52.442 CB :: 19.080 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.259 HA :: 4.195 HB1 :: 1.344 HB2 :: 1.344 HB3 :: 1.344 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.650 Ave N Shift Values>> N :: 123.23(3.54) 1.N37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.57 D 0.17 C 0.1 F 0.07 L 0.04 M 0.01 C Shift Assignments>> C :: 175.356 CA :: 53.164 CB :: 38.635 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.347 HA :: 4.695 HB2 :: 2.772 HB3 :: 2.772 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 :: 117.388 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.T38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 174.538 CA :: 61.909 CB :: 69.697 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 :: 8.012 HA :: 4.295 HB :: 4.173 HG21 :: 1.143 HG22 :: 1.143 HG23 :: 1.143 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 114.298 Ave N Shift Values>> N :: 115.42(4.75) 1.I39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.53 C 0.22 F 0.21 E 0.01 HN Overlap>> 1.A13 1.A13 C Shift Assignments>> C :: 176.135 CA :: 61.135 CB :: 38.656 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 :: 8.103 HA :: 4.168 HB :: 1.847 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 :: 122.968 Ave N Shift Values>> N :: 121.46(4.28) 1.S40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.124 CA :: 58.010 CB :: 63.826 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.303 HA :: 4.429 HB2 :: 3.708 HB3 :: 3.779 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 119.532 Ave N Shift Values>> N :: 116.28(3.52) 1.N41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.59 D 0.16 C 0.1 F 0.07 L 0.04 M 0.01 HN Overlap>> 1.Q30 1.Q30 C Shift Assignments>> C :: 174.573 CA :: 53.048 CB :: 38.583 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 :: 8.357 HA :: 4.683 HB2 :: 2.712 HB3 :: 2.712 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 :: 121.058 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.I42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.66 C 0.32 C Shift Assignments>> C :: 175.039 CA :: 60.899 CB :: 38.811 CG1 :: 27.072 CG2 :: 17.741 CD1 :: 13.061 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 :: 7.923 HA :: 4.092 HB :: 1.723 HG12 :: 0.988 HG13 :: 1.284 HG21 :: 0.642 HG22 :: 0.642 HG23 :: 0.642 HD11 :: 0.769 HD12 :: 0.769 HD13 :: 0.769 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 :: 120.410 Ave N Shift Values>> N :: 121.46(4.28) 1.S43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 172.520 CA :: 57.395 CB :: 64.981 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.691 HA :: 4.436 HB2 :: 3.504 HB3 :: 3.504 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 :: 118.187 Ave N Shift Values>> N :: 116.28(3.52) 1.F44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.65 F 0.34 C Shift Assignments>> C :: 174.364 CA :: 57.439 CB :: 40.493 CD1 :: 129.086 CE1 :: 129.212 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 :: 8.766 HA :: 4.592 HB2 :: 3.009 HB3 :: 2.837 HD1 :: 7.089 HD2 :: 7.089 HE1 :: 7.309 HE2 :: 7.309 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 121.577 Ave N Shift Values>> N :: 120.45(4.18) 1.K45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.47 C 0.44 R 0.06 C Shift Assignments>> C :: 175.709 CA :: 55.228 CB :: 35.629 CG :: 24.535 CD :: 29.554 CE :: 41.787 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 :: 8.640 HA :: 4.918 HB2 :: 1.535 HB3 :: 1.753 HG2 :: 1.252 HG3 :: 1.252 HD2 :: 1.584 HD3 :: 1.584 HE2 :: 2.915 HE3 :: 2.915 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 :: 125.333 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.C46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 I 0.23 E 0.1 K 0.08 R 0.07 H 0.07 V 0.06 Q 0.05 M 0.01 P 0.01 C Shift Assignments>> C :: 175.703 CA :: 60.797 CB :: 29.431 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.111 HA :: 4.345 HB2 :: 3.359 HB3 :: 2.767 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 :: 128.229 Ave N Shift Values>> N :: 120.17(4.64) 1.D47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.28 F 0.21 L 0.16 N 0.15 C 0.11 I 0.02 K 0.01 C Shift Assignments>> C :: 175.926 CA :: 55.488 CB :: 39.975 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 :: 8.978 HA :: 4.456 HB2 :: 2.744 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 :: 128.928 Ave N Shift Values>> N :: 120.65(3.86) 1.V48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.85 C 0.14 C Shift Assignments>> C :: 176.901 CA :: 64.788 CB :: 33.188 CG1 :: 21.248 CG2 :: 20.264 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 :: 9.115 HA :: 3.835 HB :: 1.262 HG11 :: 0.728 HG12 :: 0.728 HG13 :: 0.728 HG21 :: 0.292 HG22 :: 0.292 HG23 :: 0.292 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 :: 123.330 Ave N Shift Values>> N :: 121.14(4.54) 1.C49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.22 K 0.18 M 0.13 R 0.12 H 0.1 E 0.08 V 0.07 Q 0.06 C Shift Assignments>> C :: 175.463 CA :: 58.272 CB :: 32.287 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.205 HA :: 5.104 HB2 :: 2.765 HB3 :: 3.441 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 :: 118.644 Ave N Shift Values>> N :: 120.17(4.64) 1.S50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.137 CA :: 61.002 CB :: 62.184 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.895 HA :: 4.270 HB2 :: 3.977 HB3 :: 4.265 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 :: 113.431 Ave N Shift Values>> N :: 116.28(3.52) 1.D51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.26 L 0.24 F 0.17 K 0.15 C 0.08 N 0.05 R 0.01 I 0.01 C Shift Assignments>> C :: 174.210 CA :: 55.750 CB :: 41.069 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 :: 8.347 HA :: 4.339 HB2 :: 2.037 HB3 :: 2.336 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 :: 124.438 Ave N Shift Values>> N :: 120.65(3.86) 1.M52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.35 C 0.34 E 0.24 Q 0.04 C Shift Assignments>> C :: 175.142 CA :: 53.796 CB :: 35.975 CG :: 31.742 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 7.745 HA :: 5.083 HB2 :: 1.669 HB3 :: 1.720 HG2 :: 2.433 HG3 :: 2.282 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 116.688 Ave N Shift Values>> N :: 120.09(3.57) 1.F53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.57 C 0.39 F 0.02 C Shift Assignments>> C :: 175.522 CA :: 55.786 CB :: 43.618 CD1 :: 129.534 CE1 :: 127.381 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 :: 8.712 HA :: 4.832 HB2 :: 3.077 HB3 :: 2.624 HD1 :: 7.139 HD2 :: 7.139 HE1 :: 6.801 HE2 :: 6.801 HZ :: 6.291 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 :: 117.353 Ave N Shift Values>> N :: 120.45(4.18) 1.P54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.77 C 0.22 C Shift Assignments>> C :: 175.174 CA :: 63.720 CB :: 32.375 CG :: 27.104 CD :: 51.092 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 :: 4.762 HB2 :: 2.254 HB3 :: 1.835 HG2 :: 1.938 HG3 :: 2.164 HD2 :: 3.873 HD3 :: 3.873 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.H55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.84 H 0.15 C Shift Assignments>> C :: 175.281 CA :: 54.645 CB :: 34.671 CD2 :: 116.862 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 :: 6.618 HA :: 4.781 HB2 :: 3.166 HB3 :: 2.804 HD2 :: 7.070 HE1 :: 7.838 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 :: 111.583 ND1 :: 168.900 NE2 :: 172.469 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.L56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.53 C 0.44 R 0.01 C Shift Assignments>> C :: 178.114 CA :: 57.802 CB :: 41.489 CG :: 26.572 CD1 :: 23.157 CD2 :: 25.232 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 :: 8.358 HA :: 3.186 HB2 :: 0.859 HB3 :: 1.320 HG :: 1.177 HD11 :: 0.747 HD12 :: 0.747 HD13 :: 0.747 HD21 :: 0.723 HD22 :: 0.723 HD23 :: 0.723 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 128.652 Ave N Shift Values>> N :: 121.86(3.9) 1.A57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.58 A 0.34 I 0.04 C 0.02 C Shift Assignments>> C :: 181.379 CA :: 55.222 CB :: 17.897 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 :: 4.727 HB1 :: 1.381 HB2 :: 1.381 HB3 :: 1.381 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.251 Ave N Shift Values>> N :: 123.23(3.54) 1.L58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.45 C 0.36 R 0.14 A 0.02 C Shift Assignments>> C :: 179.280 CA :: 56.654 CB :: 42.051 CG :: 27.412 CD1 :: 26.287 CD2 :: 22.388 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 :: 6.806 HA :: 4.065 HB2 :: 1.620 HB3 :: 1.853 HG :: 1.711 HD11 :: 1.137 HD12 :: 1.137 HD13 :: 1.137 HD21 :: 0.925 HD22 :: 0.925 HD23 :: 0.925 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 115.750 Ave N Shift Values>> N :: 121.86(3.9) 1.L59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.72 L 0.26 C Shift Assignments>> C :: 177.786 CA :: 57.718 CB :: 40.122 CG :: 27.724 CD1 :: 22.848 CD2 :: 26.464 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 :: 7.031 HA :: 3.232 HB2 :: 1.970 HB3 :: 1.276 HG :: 1.500 HD11 :: 0.978 HD12 :: 0.978 HD13 :: 0.978 HD21 :: 0.984 HD22 :: 0.984 HD23 :: 0.984 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 :: 122.104 Ave N Shift Values>> N :: 121.86(3.9) 1.N60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.27 C 0.27 N 0.13 F 0.12 M 0.09 I 0.03 D 0.02 K 0.02 C Shift Assignments>> C :: 178.108 CA :: 55.911 CB :: 37.057 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 :: 8.533 HA :: 4.295 HB2 :: 2.653 HB3 :: 2.653 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 :: 117.812 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.A61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.53 A 0.4 I 0.03 C 0.02 C Shift Assignments>> C :: 179.812 CA :: 54.938 CB :: 17.979 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.462 HA :: 4.028 HB1 :: 1.375 HB2 :: 1.375 HB3 :: 1.375 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.531 Ave N Shift Values>> N :: 123.23(3.54) 1.H62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.66 H 0.33 C Shift Assignments>> C :: 177.009 CA :: 59.015 CB :: 28.151 CD2 :: 123.822 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 7.442 HA :: 4.105 HB2 :: 3.032 HB3 :: 2.696 HD2 :: 6.842 HE1 :: 8.037 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 118.833 ND1 :: 172.331 NE2 :: 214.858 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.K63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.59 K 0.28 R 0.11 C Shift Assignments>> C :: 178.452 CA :: 60.177 CB :: 31.835 CG :: 26.552 CD :: 29.468 CE :: 41.490 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 :: 8.422 HA :: 3.672 HB2 :: 1.985 HB3 :: 1.921 HG2 :: 1.827 HG3 :: 1.932 HD2 :: 1.872 HD3 :: 1.872 HE2 :: 3.055 HE3 :: 3.163 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 117.137 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.R64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.45 C 0.42 G 0.05 K 0.04 L 0.01 C Shift Assignments>> C :: 177.662 CA :: 58.097 CB :: 29.708 CG :: 27.247 CD :: 43.255 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 :: 7.088 HA :: 4.088 HB3 :: 1.761 HG2 :: 1.758 HG3 :: 1.648 HD2 :: 3.164 HD3 :: 3.164 HE :: 7.250 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 117.566 NE :: 86.981 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.M65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 M 0.36 K 0.11 Q 0.06 C Shift Assignments>> C :: 177.488 CA :: 56.911 CB :: 31.399 CG :: 31.017 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 7.714 HA :: 4.157 HB2 :: 1.760 HB3 :: 1.760 HG2 :: 2.184 HG3 :: 2.184 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 116.100 Ave N Shift Values>> N :: 120.09(3.57) 1.H66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.5 C 0.49 C Shift Assignments>> C :: 175.352 CA :: 55.195 CB :: 28.610 CD2 :: 124.350 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 7.279 HA :: 4.844 HB2 :: 3.291 HB3 :: 3.261 HD2 :: 6.632 HE1 :: 8.063 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 :: 116.026 ND1 :: 170.131 NE2 :: 212.881 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.T67 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>> C :: 174.476 CA :: 61.878 CB :: 69.776 CG2 :: 21.526 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 :: 7.773 HA :: 4.373 HB :: 4.250 HG21 :: 1.167 HG22 :: 1.167 HG23 :: 1.167 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 :: 112.709 Ave N Shift Values>> N :: 115.42(4.75) 1.D68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.33 L 0.23 F 0.12 N 0.11 K 0.1 C 0.06 R 0.01 C Shift Assignments>> C :: 176.549 CA :: 54.705 CB :: 40.966 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 :: 8.375 HA :: 4.620 HB2 :: 2.641 HB3 :: 2.641 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 :: 122.425 Ave N Shift Values>> N :: 120.65(3.86) 1.G69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.85 L 0.09 C 0.02 R 0.01 HN Overlap>> 1.G15 1.G15 C Shift Assignments>> C :: 173.315 CA :: 45.335 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.165 HA2 :: 3.914 HA3 :: 3.914 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.190 Ave N Shift Values>> N :: 109.67(3.87) 1.E70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.43 E 0.38 M 0.12 I 0.03 Q 0.01 K 0.01 C Shift Assignments>> C :: 181.221 CA :: 57.930 CB :: 31.146 CG :: 36.677 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 :: 7.804 HA :: 4.085 HB2 :: 1.851 HB3 :: 2.014 HG2 :: 2.159 HG3 :: 2.159 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 :: 125.431 Ave N Shift Values>> N :: 120.67(3.48) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 70 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 67 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 3 Shift Relative Order (SRO) Results: #Consistent: 70 #Suspicious: 0 C Shift Results: #Consistent: 244 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 362 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 72 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0