Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.D1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.29 D 0.19 K 0.19 R 0.14 F 0.08 C 0.05 N 0.02 C Shift Assignments>> C :: 175.2 CA :: 55.166 CB :: 42.299 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 :: 8.702 HA :: 4.730 HB2 :: 2.592 HB3 :: 2.535 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 :: 121.853 Ave N Shift Values>> N :: 120.65(3.86) 1.L2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.54 C 0.24 G 0.15 A 0.05 C Shift Assignments>> C :: 175.41 CA :: 54.541 CB :: 43.529 CD1 :: 23.171 CD2 :: 25.740 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 :: 8.801 HA :: 4.560 HB2 :: 1.653 HB3 :: 1.594 HG :: 1.691 HD11 :: 0.854 HD12 :: 0.854 HD13 :: 0.854 HD21 :: 0.809 HD22 :: 0.809 HD23 :: 0.809 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 :: 122.984 Ave N Shift Values>> N :: 121.86(3.9) 1.K3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.24 Q 0.22 K 0.17 C 0.17 H 0.05 R 0.05 W 0.03 E 0.02 C Shift Assignments>> C :: 175.88 CA :: 55.251 CB :: 33.716 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 :: 8.209 HA :: 4.435 HB2 :: 1.856 HB3 :: 1.678 HG2 :: 1.474 HG3 :: 1.203 HD2 :: 1.839 HD3 :: 1.839 HE2 :: 2.940 HE3 :: 2.940 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 123.125 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.C4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.24 V 0.2 P 0.16 I 0.14 W 0.11 E 0.03 R 0.03 H 0.02 Q 0.01 K 0.01 C Shift Assignments>> C :: 176.28 CA :: 62.132 CB :: 30.346 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.280 HA :: 4.313 HB2 :: 3.074 HB3 :: 2.583 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 126.236 Ave N Shift Values>> N :: 120.17(4.64) 1.K5 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Indeterminable PRTL>> H 0.16 R 0.16 C 0.12 M 0.12 W 0.11 Q 0.11 E 0.1 K 0.07 C Shift Assignments>> C :: 175.88 CA :: 54.928 CB :: 30.826 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 :: 4.692 HB2 :: 2.131 HB3 :: 1.948 HG2 :: 2.274(S) HG3 :: 2.234 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.W6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.86 W 0.13 C Shift Assignments>> C :: 175.88 CA :: 58.481 CB :: 29.471 CD1 :: 128.599 CE3 :: 123.7495 CZ2 :: 115.688 CZ3 :: 121.139 CH2 :: 120.207 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 :: 9.102 HA :: 4.097 HB2 :: 2.560 HB3 :: 2.560 HD1 :: 6.958 HE1 :: 10.502 HE3 :: 7.42 HZ2 :: 7.77 HZ3 :: 7.42 HH2 :: 7.42 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 :: 128.357 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.K7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 K 0.39 V 0.05 R 0.03 Q 0.02 C Shift Assignments>> C :: 176.35 CA :: 59.279 CB :: 33.106 CG :: 24.657 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.390 HA :: 3.818 HB2 :: 1.659 HB3 :: 1.659 HG2 :: 1.304 HG3 :: 1.304 HD2 :: 2.228 HD3 :: 2.018 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 :: 128.781 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.14 K 0.13 Q 0.13 W 0.12 R 0.11 E 0.1 H 0.09 I 0.07 L 0.04 M 0.01 C Shift Assignments>> C :: 175.17 CA :: 58.050 CB :: 28.220 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 :: 8.806 HA :: 3.908 HB2 :: 2.318 HB3 :: 2.200 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 118.742 Ave N Shift Values>> N :: 120.67(3.48) 1.C9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.18 K 0.15 M 0.13 R 0.12 W 0.1 H 0.1 E 0.08 Q 0.04 V 0.04 C Shift Assignments>> C :: 176.43 CA :: 57.795 CB :: 32.074 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.263 HA :: 4.866 HB2 :: 3.238 HB3 :: 2.994 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 124.822 Ave N Shift Values>> N :: 120.17(4.64) 1.P10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.64 P 0.34 C Shift Assignments>> C :: 177.46 CA :: 63.938 CB :: 33.116 CG :: 24.570 CD :: 49.946 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 :: 4.508 HB2 :: 2.266 HB3 :: 2.118 HG2 :: 1.802 HG3 :: 1.802 HD2 :: 3.525 HD3 :: 3.421 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.E11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 E 0.35 M 0.15 Q 0.05 I 0.02 K 0.02 C Shift Assignments>> C :: 176.33 CA :: 58.268 CB :: 31.230 CG :: 35.899 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 :: 8.920 HA :: 4.327 HB2 :: 1.724 HB3 :: 1.606 HG2 :: 2.058 HG3 :: 2.058 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 123.125 Ave N Shift Values>> N :: 120.67(3.48) 1.S12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.68 T 0.31 C Shift Assignments>> C :: 171.72 CA :: 58.073 CB :: 66.815 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.589 HA :: 5.068 HB2 :: 3.692 HB3 :: 3.615 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 116.904 Ave N Shift Values>> N :: 116.28(3.52) 1.A13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 C 0.18 K 0.11 A 0.07 P 0.05 C Shift Assignments>> C :: 177.1 CA :: 51.135 CB :: 23.987 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.048 HA :: 4.863 HB1 :: 1.464 HB2 :: 1.464 HB3 :: 1.464 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.984 Ave N Shift Values>> N :: 123.23(3.54) 1.S14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.98 CA :: 59.629 CB :: 64.611 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.274 HA :: 4.691 HB2 :: 4.056 HB3 :: 3.979 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 :: 113.228 Ave N Shift Values>> N :: 116.28(3.52) 1.S15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.75 T 0.24 C Shift Assignments>> C :: 174.11 CA :: 57.144 CB :: 66.817 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.604 HA :: 4.717 HB2 :: 4.222 HB3 :: 4.146 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 :: 111.814 Ave N Shift Values>> N :: 116.28(3.52) 1.L16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.64 C 0.34 C Shift Assignments>> C :: 178.84 CA :: 58.670 CB :: 41.811 CD1 :: 24.000 CD2 :: 24.000 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 :: 9.178 HA :: 4.081 HB2 :: 1.656 HB3 :: 1.656 HG :: 1.444 HD11 :: 0.987 HD12 :: 0.987 HD13 :: 0.987 HD21 :: 0.935 HD22 :: 0.935 HD23 :: 0.935 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 :: 124.257 Ave N Shift Values>> N :: 121.86(3.9) 1.F17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.81 F 0.18 C Shift Assignments>> C :: 178.04 CA :: 61.145 CB :: 39.347 CD1 :: 129.298 CD2 :: 129.298 CE1 :: 131.163 CE2 :: 131.163 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 :: 8.403 HA :: 4.326 HB2 :: 3.203 HB3 :: 2.980 HD1 :: 7.289 HD2 :: 7.289 HE1 :: 7.357 HE2 :: 7.357 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 :: 120.015 Ave N Shift Values>> N :: 120.45(4.18) 1.D18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.28 F 0.22 L 0.18 D 0.09 C 0.09 R 0.06 I 0.03 HN Overlap>> 1.H22 1.H22 C Shift Assignments>> C :: 179.05 CA :: 57.602 CB :: 41.665 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 :: 8.081 HA :: 4.365 HB2 :: 2.834 HB3 :: 2.745 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 :: 119.449 Ave N Shift Values>> N :: 120.65(3.86) 1.L19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.67 L 0.29 G 0.01 HN Overlap>> 1.V57 1.V57 C Shift Assignments>> C :: 177.95 CA :: 58.600 CB :: 42.086 CG :: 26.470 CD1 :: 22.000 CD2 :: 22.000 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 :: 8.426 HA :: 4.121 HB2 :: 2.268 HB3 :: 1.540 HG :: 1.860 HD11 :: 1.160 HD12 :: 1.160 HD13 :: 1.160 HD21 :: 1.160 HD22 :: 1.160 HD23 :: 1.160 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 :: 124.115 Ave N Shift Values>> N :: 121.86(3.9) 1.Q20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 K 0.19 Q 0.17 E 0.11 I 0.08 R 0.02 C Shift Assignments>> C :: 178.04 CA :: 60.101 CB :: 28.866 CG :: 34.45 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 :: 3.822 HB2 :: 2.224 HB3 :: 2.017 HG2 :: 2.445 HG3 :: 2.445 HE21 :: 7.638 HE22 :: 6.610 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 119.308 NE2 :: 112.537 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.R21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.47 R 0.41 G 0.05 K 0.04 C Shift Assignments>> C :: 178.58 CA :: 59.938 CB :: 30.129 CG :: 26.833 CD :: 43.152 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 :: 7.874 HA :: 3.861 HB2 :: 1.854 HB3 :: 1.767 HG2 :: 1.552 HG3 :: 1.427 HD2 :: 3.092 HD3 :: 3.034 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 :: 117.894 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.H22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.46 C 0.41 H 0.12 HN Overlap>> 1.D18 1.D18 C Shift Assignments>> C :: 176.62 CA :: 59.003 CB :: 28.280 CD2 :: 125.568 CE1 :: 140.255 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 :: 7.968 HA :: 4.389 HB2 :: 3.343 HB3 :: 3.678 HD2 :: 7.180 HE1 :: 7.568 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 119.449 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.L23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.59 R 0.19 L 0.14 G 0.06 C Shift Assignments>> C :: 178.65 CA :: 59.519 CB :: 42.912 CG :: 26.108 CD1 :: 26.833 CD2 :: 26.833 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 :: 8.537 HA :: 3.466 HB2 :: 2.051 HB3 :: 1.304 HG :: 1.184 HD11 :: 0.978 HD12 :: 0.978 HD13 :: 0.978 HD21 :: 0.978 HD22 :: 0.978 HD23 :: 0.978 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 :: 120.580 Ave N Shift Values>> N :: 121.86(3.9) 1.L24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 C 0.39 G 0.02 C Shift Assignments>> C :: 177.63 CA :: 57.745 CB :: 42.646 CG :: 26.856 CD1 :: 23.700 CD2 :: 23.700 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 :: 7.681 HA :: 3.870 HB2 :: 1.716 HB3 :: 1.496 HG :: 1.670 HD11 :: 0.846 HD12 :: 0.846 HD13 :: 0.846 HD21 :: 0.846 HD22 :: 0.846 HD23 :: 0.846 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 :: 116.056 Ave N Shift Values>> N :: 121.86(3.9) 1.K25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.47 K 0.41 Q 0.03 V 0.03 R 0.02 C Shift Assignments>> C :: 178.01 CA :: 58.412 CB :: 33.724 CG :: 24.657 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 :: 8.095 HA :: 4.112 HB2 :: 1.767 HB3 :: 1.674 HG2 :: 1.388 HG3 :: 1.388 HD2 :: 1.638 HD3 :: 1.638 HE2 :: 2.985 HE3 :: 2.985 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 :: 117.046 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.24 D 0.23 K 0.2 F 0.15 C 0.07 N 0.03 R 0.03 I 0.01 C Shift Assignments>> C :: 176.69 CA :: 55.855 CB :: 41.339 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 :: 8.216 HA :: 4.620 HB2 :: 2.081 HB3 :: 1.795 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 :: 114.500 Ave N Shift Values>> N :: 120.65(3.86) 1.H27 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> W 0.49 C 0.33 H 0.17 C Shift Assignments>> C :: 174.23 CA :: 55.625 CB :: 28.075 CD2 :: 126.985 CE1 :: 138.623 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 :: 6.903 HA :: 4.729 HB2 :: 2.285 HB3 :: 1.241(S) HD2 :: 5.937 HE1 :: 7.890 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 113.794 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.V28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.77 C 0.22 C Shift Assignments>> C :: 177.66 CA :: 63.503 CB :: 33.129 CG1 :: 21.756 CG2 :: 21.756 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 :: 7.271 HA :: 4.026 HB :: 2.186 HG11 :: 0.914 HG12 :: 0.914 HG13 :: 0.914 HG21 :: 0.847 HG22 :: 0.847 HG23 :: 0.847 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 :: 117.894 Ave N Shift Values>> N :: 121.14(4.54) 1.S29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.49 CA :: 58.847 CB :: 64.003 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.142 HA :: 4.365 HB2 :: 3.875 HB3 :: 3.810 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 :: 117.187 Ave N Shift Values>> N :: 116.28(3.52) 1.Q30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.3 C 0.24 K 0.23 M 0.12 E 0.07 R 0.01 C Shift Assignments>> C :: 175.62 CA :: 56.214 CB :: 29.934 CG :: 33.723 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 :: 8.248 HA :: 4.274 HB2 :: 2.044 HB3 :: 1.814 HG2 :: 2.256 HG3 :: 2.256 HE21 :: 6.884 HE22 :: 6.875 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 :: 121.853 NE2 :: 111.884 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.D31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.29 L 0.26 K 0.16 F 0.1 N 0.06 C 0.05 R 0.03 C Shift Assignments>> C :: 176.24 CA :: 54.654 CB :: 41.512 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 :: 8.278 HA :: 4.534 HB2 :: 2.631 HB3 :: 2.496 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 :: 120.863 Ave N Shift Values>> N :: 120.65(3.86) 1.F32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.57 F 0.42 C Shift Assignments>> C :: 175.79 CA :: 58.376 CB :: 39.016 CD1 :: 130.031 CD2 :: 130.031 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 :: 8.121 HA :: 4.560 HB2 :: 3.198 HB3 :: 3.042 HD1 :: 7.294 HD2 :: 7.294 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 :: 120.439 Ave N Shift Values>> N :: 120.45(4.18) 1.K33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.46 C 0.45 Q 0.03 V 0.02 R 0.02 C Shift Assignments>> C :: 176.07 CA :: 56.923 CB :: 33.516 CG :: 24.295 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 :: 8.045 HA :: 4.184 HB2 :: 1.678 HB3 :: 1.678 HG2 :: 1.300 HG3 :: 1.300 HE2 :: 2.919 HE3 :: 2.919 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 :: 121.146 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.H34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.52 C 0.29 H 0.18 C Shift Assignments>> C :: 173.94 CA :: 54.290 CB :: 30.061 CD2 :: 127.500 CE1 :: 137.924 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 :: 8.319 HA :: 4.929 HB2 :: 3.198 HB3 :: 3.107 HD2 :: 7.280 HE1 :: 7.417 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 :: 120.439 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.P35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.83 C 0.16 C Shift Assignments>> C :: 176.17 CA :: 64.663 CB :: 32.982 CG :: 27.200 CD :: 50.404 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 :: 4.456 HB2 :: 2.330 HB3 :: 2.017 HG2 :: 2.012 HG3 :: 2.120 HD2 :: 3.680 HD3 :: 3.481 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.M36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.48 C 0.39 Q 0.1 K 0.01 C Shift Assignments>> C :: 175.89 CA :: 56.139 CB :: 32.390 CG :: 32.273 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 :: 8.976 HA :: 4.500 HB2 :: 2.268 HB3 :: 2.268 HG2 :: 2.124 HG3 :: 2.124 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 117.752 Ave N Shift Values>> N :: 120.09(3.57) 1.E37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.34 C 0.3 M 0.19 Q 0.09 K 0.05 C Shift Assignments>> C :: 173.73 CA :: 54.357 CB :: 30.575 CG :: 35.890 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 :: 7.712 HA :: 4.678 HB2 :: 2.107 HB3 :: 1.939 HG2 :: 2.276 HG3 :: 2.276 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 :: 120.863 Ave N Shift Values>> N :: 120.67(3.48) 1.P38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.74 C 0.25 C Shift Assignments>> C :: 176.12 CA :: 63.623 CB :: 33.302 CG :: 27.195 CD :: 50.404 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 :: 4.454 HB2 :: 2.194 HB3 :: 1.695 HG2 :: 1.940 HG3 :: 1.940 HD2 :: 3.798 HD3 :: 3.660 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.L39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 G 0.32 A 0.09 L 0.08 C Shift Assignments>> C :: 174.84 CA :: 54.923 CB :: 43.510 CG :: 23.196 CD1 :: 24.657 CD2 :: 24.657 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 :: 8.618 HA :: 4.410 HB2 :: 1.478 HB3 :: 1.426 HG :: 1.615 HD11 :: 0.820 HD12 :: 0.820 HD13 :: 0.820 HD21 :: 0.820 HD22 :: 0.820 HD23 :: 0.820 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 122.984 Ave N Shift Values>> N :: 121.86(3.9) 1.A40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.86 L 0.07 C 0.04 M 0.01 C Shift Assignments>> C :: 176.92 CA :: 51.417 CB :: 21.091 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.169 HA :: 4.816 HB1 :: 1.256 HB2 :: 1.256 HB3 :: 1.256 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.246 Ave N Shift Values>> N :: 123.23(3.54) 1.C41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 V 0.24 W 0.11 P 0.08 R 0.06 K 0.06 E 0.05 H 0.04 M 0.03 Q 0.01 I 0.01 C Shift Assignments>> C :: 175.4 CA :: 60.787 CB :: 31.769 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.074 HA :: 4.364 HB2 :: 3.230 HB3 :: 2.796 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 122.843 Ave N Shift Values>> N :: 120.17(4.64) 1.N42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.72 C 0.11 D 0.09 F 0.03 L 0.01 M 0.01 C Shift Assignments>> CA :: 51.490 CB :: 38.075 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 :: 4.989 HB2 :: 2.312 HB3 :: 2.312 HD21 :: 7.524 HD22 :: 6.879 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> ND2 :: 112.800 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.W43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.57 W 0.42 C Shift Assignments>> C :: 174.89 CA :: 58.940 CB :: 29.611 CD1 :: 127.900 CE3 :: 122.4995 CZ2 :: 115.419 CZ3 :: 119.507 CH2 :: 122.538 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>> HA :: 3.791 HB2 :: 2.675 HB3 :: 2.675 HD1 :: 6.936 HE1 :: 10.409 HE3 :: 7.409 HZ2 :: 7.680 HZ3 :: 7.409 HH2 :: 7.409 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) 1.E44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 E 0.38 I 0.1 M 0.04 K 0.03 Q 0.01 C Shift Assignments>> C :: 175.93 CA :: 58.831 CB :: 30.171 CG :: 36.624 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 :: 7.268 HA :: 3.685 HB2 :: 1.810 HB3 :: 1.775 HG2 :: 1.948 HG3 :: 1.948 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 :: 127.933 Ave N Shift Values>> N :: 120.67(3.48) 1.D45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.3 F 0.2 L 0.19 N 0.13 C 0.1 K 0.03 I 0.01 HN Overlap>> 1.I60 1.I60 C Shift Assignments>> C :: 175.93 CA :: 55.479 CB :: 40.246 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 :: 8.607 HA :: 4.501 HB2 :: 2.836 HB3 :: 2.836 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 :: 120.863 Ave N Shift Values>> N :: 120.65(3.86) 1.C46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.26 C 0.22 P 0.22 W 0.09 I 0.06 R 0.03 E 0.03 H 0.02 K 0.01 Q 0.01 C Shift Assignments>> C :: 174.66 CA :: 61.970 CB :: 30.989 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.270 HA :: 4.320 HB2 :: 3.160 HB3 :: 3.072 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 123.832 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 0.34 L 0.26 K 0.13 N 0.09 F 0.06 C 0.05 R 0.03 C Shift Assignments>> C :: 176.51 CA :: 53.536 CB :: 41.658 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 :: 8.208 HA :: 4.956 HB2 :: 2.914 HB3 :: 2.616 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 :: 125.812 Ave N Shift Values>> N :: 120.65(3.86) 1.F48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.79 C 0.2 C Shift Assignments>> C :: 174.19 CA :: 61.648 CB :: 41.026 CD1 :: 131.429 CD2 :: 131.429 CE1 :: 130.497 CE2 :: 130.497 CZ :: 129.797 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 :: 8.729 HA :: 3.974 HB2 :: 2.724 HB3 :: 2.372 HD1 :: 6.738 HD2 :: 6.738 HE1 :: 7.167 HE2 :: 7.167 HZ :: 7.006 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 :: 124.398 Ave N Shift Values>> N :: 120.45(4.18) 1.L49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.54 L 0.32 C 0.13 C Shift Assignments>> C :: 175.13 CA :: 53.828 CB :: 45.263 CG :: 26.108 CD1 :: 25.019 CD2 :: 25.019 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 :: 7.022 HA :: 4.687 HB2 :: 1.293 HB3 :: 1.104 HG :: 1.443 HD11 :: 0.751 HD12 :: 0.751 HD13 :: 0.751 HD21 :: 0.751 HD22 :: 0.751 HD23 :: 0.751 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 129.064 Ave N Shift Values>> N :: 121.86(3.9) 1.G50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.53 L 0.23 R 0.12 C 0.04 F 0.02 D 0.02 C Shift Assignments>> C :: 172.92 CA :: 44.525 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.921 HA2 :: 4.321 HA3 :: 3.454 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.693 Ave N Shift Values>> N :: 109.67(3.87) 1.D51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.25 K 0.25 D 0.14 R 0.13 F 0.12 C 0.06 N 0.01 C Shift Assignments>> C :: 175.42 CA :: 56.380 CB :: 42.132 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 :: 8.608 HA :: 4.482 HB2 :: 2.682 HB3 :: 2.500 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 :: 119.166 Ave N Shift Values>> N :: 120.65(3.86) 1.D52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.32 D 0.25 R 0.17 K 0.06 G 0.05 C 0.04 F 0.03 N 0.03 C Shift Assignments>> C :: 176.07 CA :: 52.747 CB :: 42.890 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 7.657 HA :: 4.639 HB2 :: 3.121 HB3 :: 2.943 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 :: 113.511 Ave N Shift Values>> N :: 120.65(3.86) 1.T53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.96 C 0.03 C Shift Assignments>> C :: 175.86 CA :: 67.126 CB :: 68.919 CG2 :: 22.481 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 :: 8.602 HA :: 3.797 HB :: 4.056 HG21 :: 1.211 HG22 :: 1.211 HG23 :: 1.211 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 :: 115.632 Ave N Shift Values>> N :: 115.42(4.75) 1.A54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.61 A 0.26 I 0.07 C 0.03 C Shift Assignments>> C :: 179.95 CA :: 55.906 CB :: 18.137 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.270 HA :: 4.013 HB1 :: 1.431 HB2 :: 1.431 HB3 :: 1.431 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.691 Ave N Shift Values>> N :: 123.23(3.54) 1.S55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 178.15 CA :: 62.278 CB :: 63.535 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.511 HA :: 4.391 HB2 :: 4.264 HB3 :: 4.264 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 :: 113.087 Ave N Shift Values>> N :: 116.28(3.52) 1.I56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.74 C 0.25 C Shift Assignments>> C :: 176.82 CA :: 63.233 CB :: 37.899 CG1 :: 29.008 CG2 :: 18.492 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 :: 7.761 HA :: 4.339 HB :: 2.206 HG12 :: 1.695 HG13 :: 1.625 HG21 :: 1.304 HG22 :: 1.304 HG23 :: 1.304 HD11 :: 0.985 HD12 :: 0.985 HD13 :: 0.985 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 :: 122.984 Ave N Shift Values>> N :: 121.46(4.28) 1.V57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.91 C 0.08 HN Overlap>> 1.L19 1.L19 C Shift Assignments>> C :: 177.9 CA :: 68.009 CB :: 32.183 CG1 :: 23.569 CG2 :: 20.306 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 :: 8.480 HA :: 3.453 HB :: 2.157 HG11 :: 1.069 HG12 :: 1.069 HG13 :: 1.069 HG21 :: 0.913 HG22 :: 0.913 HG23 :: 0.913 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 :: 124.115 Ave N Shift Values>> N :: 121.14(4.54) 1.N58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.3 C 0.24 N 0.12 D 0.1 I 0.07 E 0.05 L 0.05 M 0.02 C Shift Assignments>> C :: 177.9 CA :: 56.568 CB :: 38.491 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 :: 8.410 HA :: 4.387 HB2 :: 2.872 HB3 :: 2.835 HD21 :: 7.719 HD22 :: 6.954 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 :: 117.046 ND2 :: 112.803 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.H59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.48 C 0.4 H 0.1 C Shift Assignments>> C :: 175.94 CA :: 59.820 CB :: 28.471 CD2 :: 126.602 CE1 :: 138.739 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 :: 7.755 HA :: 4.013 HB2 :: 3.092 HB3 :: 2.288 HD2 :: 6.854 HE1 :: 7.478 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 119.873 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.I60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.87 I 0.12 HN Overlap>> 1.D45 1.D45 C Shift Assignments>> C :: 177.8 CA :: 66.157 CB :: 38.546 CG1 :: 30.459 CG2 :: 21.752 CD1 :: 14.500 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 :: 8.615 HA :: 3.167 HB :: 1.886 HG12 :: 2.152 HG13 :: 1.291 HG21 :: 0.820 HG22 :: 0.820 HG23 :: 0.820 HD11 :: 0.993 HD12 :: 0.993 HD13 :: 0.993 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 :: 120.863 Ave N Shift Values>> N :: 121.46(4.28) 1.N61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.27 D 0.19 N 0.18 C 0.17 L 0.1 I 0.04 E 0.01 C Shift Assignments>> C :: 176.8 CA :: 55.889 CB :: 39.140 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 7.928 HA :: 4.326 HB2 :: 2.744 HB3 :: 2.653 HD21 :: 7.433 HD22 :: 6.596 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 :: 115.207 ND2 :: 110.816 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.A62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.66 L 0.14 C 0.08 M 0.06 V 0.02 C Shift Assignments>> C :: 179.21 CA :: 54.346 CB :: 20.698 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.589 HA :: 4.222 HB1 :: 1.356 HB2 :: 1.356 HB3 :: 1.356 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.449 Ave N Shift Values>> N :: 123.23(3.54) 1.Q63 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> Q 0.28 C 0.24 M 0.22 K 0.12 E 0.1 C Shift Assignments>> C :: 175.31 CA :: 55.874 CB :: 30.590 CG :: 34.085 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 7.889 HA :: 4.183 HB2 :: 1.225(S) HB3 :: 0.612(S) HG2 :: 1.961 HG3 :: 1.961 HE21 :: 7.342 HE22 :: 6.811 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 113.087 NE2 :: 111.919 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.H64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.42 H 0.29 C 0.27 C Shift Assignments>> C :: 178.23 CA :: 54.816 CB :: 30.195 CD2 :: 125.512 CE1 :: 138.739 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 :: 7.498 HA :: 4.563 HB2 :: 2.317 HB3 :: 2.050 HD2 :: 6.176 HE1 :: 7.824 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 122.560 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 61 #Clerical: 0 #Suspicious: 3 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 64 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 64 #Suspicious: 0 C Shift Results: #Consistent: 268 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 421 #Duplicate: 0 #Unknown: 0 #Suspicious: 4 #Anomalous: 0 N Shift Results: #Consistent: 64 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K5 HG2 = 2.274(S), Expected = 1.37, Std = 0.2600, ChiSquare = 5.0720e-04 1.H27 HB3 = 1.241(S), Expected = 3.04, Std = 0.3800, ChiSquare = 2.1991e-06 1.Q63 HB2 = 1.225(S), Expected = 2.05, Std = 0.2500, ChiSquare = 9.6685e-04 1.Q63 HB3 = 0.612(S), Expected = 2.02, Std = 0.2800, ChiSquare = 4.9415e-07