Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.FME1 Overall Status: Residue type FME not supported. 1.V2 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 :: 175.655 CA :: 63.818 CB :: 32.985 CG1 :: 21.165 CG2 :: 21.450 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.132 HA :: 4.052 HB :: 1.952 HG11 :: 0.950 HG12 :: 0.950 HG13 :: 0.950 HG21 :: 0.880 HG22 :: 0.880 HG23 :: 0.880 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 123.061 Ave N Shift Values>> N :: 121.02(4.96) 1.I3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.69 C 0.3 C Shift Assignments>> C :: 173.717 CA :: 60.595 CB :: 40.467 CG1 :: 27.617 CG2 :: 18.073 CD1 :: 13.192 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.364 HA :: 4.253 HB :: 1.536 HG12 :: 0.941 HG13 :: 1.431 HG21 :: 0.684 HG22 :: 0.684 HG23 :: 0.684 HD11 :: 0.620 HD12 :: 0.620 HD13 :: 0.620 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 121.596 Ave N Shift Values>> N :: 121.6(4.72) 1.A4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.75 M 0.09 C 0.08 L 0.06 C Shift Assignments>> C :: 178.701 CA :: 50.326 CB :: 21.255 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.143 HA :: 4.805 HB1 :: 1.451 HB2 :: 1.451 HB3 :: 1.451 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 130.599 Ave N Shift Values>> N :: 123.23(3.7) 1.T5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.98 C 0.01 C Shift Assignments>> C :: 176.369 CA :: 67.869 CB :: 68.757 CG2 :: 22.558 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.630 HA :: 3.712 HB :: 4.115 HG21 :: 1.367 HG22 :: 1.367 HG23 :: 1.367 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 118.498 Ave N Shift Values>> N :: 115.7(5.05) 1.D6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.22 F 0.15 C 0.14 Y 0.14 L 0.13 N 0.09 K 0.06 I 0.01 C Shift Assignments>> C :: 175.645 CA :: 55.493 CB :: 40.250 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.187 HA :: 4.810 HB2 :: 2.571 HB3 :: 2.753 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 117.175 Ave N Shift Values>> N :: 120.73(4.2) 1.D7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.22 K 0.2 D 0.15 R 0.1 C 0.1 F 0.09 Y 0.07 N 0.02 C Shift Assignments>> C :: 177.626 CA :: 55.605 CB :: 41.877 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 7.583 HA :: 4.635 HB2 :: 2.669 HB3 :: 2.787 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 114.918 Ave N Shift Values>> N :: 120.73(4.2) 1.L8 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> L 0.55 C 0.31 G 0.07 A 0.04 R 0.01 C Shift Assignments>> C :: 174.950 CA :: 56.449 CB :: 43.008 CG :: 25.180 CD1 :: 24.477 CD2 :: 22.280 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 7.889 HA :: 3.823 HB2 :: 0.416(S) HB3 :: 1.554 HG :: 1.290 HD11 :: 0.175 HD12 :: 0.175 HD13 :: 0.175 HD21 :: 0.140 HD22 :: 0.140 HD23 :: 0.140 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 122.542 Ave N Shift Values>> N :: 121.98(4.07) 1.E9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 M 0.38 E 0.11 Q 0.07 C Shift Assignments>> C :: 173.919 CA :: 54.568 CB :: 32.954 CG :: 34.894 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 7.971 HA :: 5.245 HB2 :: 1.770 HB3 :: 2.248 HG2 :: 2.081 HG3 :: 2.218 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 116.149 Ave N Shift Values>> N :: 120.68(3.68) 1.V10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.8 V 0.14 I 0.02 A 0.02 C Shift Assignments>> C :: 174.763 CA :: 58.691 CB :: 35.877 CG1 :: 19.162 CG2 :: 21.722 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.890 HA :: 4.678 HB :: 2.156 HG11 :: 0.815 HG12 :: 0.815 HG13 :: 0.815 HG21 :: 0.923 HG22 :: 0.923 HG23 :: 0.923 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 116.172 Ave N Shift Values>> N :: 121.02(4.96) 1.A11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.73 M 0.22 C 0.02 C Shift Assignments>> C :: 176.375 CA :: 52.779 CB :: 19.356 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.363 HA :: 4.101 HB1 :: 1.328 HB2 :: 1.328 HB3 :: 1.328 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 124.446 Ave N Shift Values>> N :: 123.23(3.7) 1.C12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.18 K 0.18 M 0.18 R 0.13 H 0.1 E 0.09 Q 0.07 V 0.03 C Shift Assignments>> CA :: 56.965 CB :: 32.205 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.087 HA :: 4.432 HB2 :: 3.139 HB3 :: 2.209 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 125.415 Ave N Shift Values>> N :: 119.95(4.79) 1.P13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.81 C 0.18 C Shift Assignments>> C :: 177.326 CA :: 63.917 CB :: 32.610 CG :: 26.829 CD :: 51.285 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.525 HB2 :: 1.990 HB3 :: 2.310 HG2 :: 1.982 HG3 :: 2.108 HD2 :: 4.104 HD3 :: 4.040 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.K14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.4 C 0.39 R 0.17 M 0.01 C Shift Assignments>> C :: 176.934 CA :: 57.991 CB :: 32.974 CG :: 25.319 CD :: 28.810 CE :: 41.957 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.887 HA :: 4.330 HB2 :: 1.708 HB3 :: 1.892 HG2 :: 1.459 HG3 :: 1.422 HD2 :: 1.670 HD3 :: 1.710 HE2 :: 3.003 HE3 :: 2.956 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 123.215 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.C15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.18 K 0.15 M 0.14 R 0.14 E 0.11 H 0.1 V 0.06 Q 0.06 I 0.01 C Shift Assignments>> C :: 177.407 CA :: 57.972 CB :: 31.889 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.938 HA :: 4.893 HB2 :: 2.819 HB3 :: 3.120 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 115.545 Ave N Shift Values>> N :: 119.95(4.79) 1.E16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 E 0.24 I 0.2 K 0.06 Q 0.01 HN Overlap>> 1.A18 1.A18 C Shift Assignments>> C :: 176.014 CA :: 57.727 CB :: 27.439 CG :: 36.736 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.191 HA :: 4.029 HB2 :: 2.044 HB3 :: 2.204 HG2 :: 2.135 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 124.275 Ave N Shift Values>> N :: 120.68(3.68) 1.R17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.43 R 0.34 G 0.13 K 0.08 C Shift Assignments>> C :: 176.433 CA :: 58.797 CB :: 30.158 CG :: 29.468 CD :: 43.693 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 7.463 HA :: 4.685 HB2 :: 2.186 HB3 :: 2.270 HG2 :: 1.633 HG3 :: 1.841 HD2 :: 3.183 HD3 :: 3.231 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 109.962 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.A18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.43 M 0.42 C 0.05 L 0.04 V 0.02 HN Overlap>> 1.E16 1.E16 C Shift Assignments>> C :: 179.841 CA :: 54.759 CB :: 19.940 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.092 HA :: 4.269 HB1 :: 1.752 HB2 :: 1.752 HB3 :: 1.752 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 124.286 Ave N Shift Values>> N :: 123.23(3.7) 1.G19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.74 L 0.1 C 0.08 R 0.04 C Shift Assignments>> C :: 172.659 CA :: 45.200 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.560 HA2 :: 3.337 HA3 :: 3.933 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.379 Ave N Shift Values>> N :: 109.91(4.29) 1.E20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 M 0.37 E 0.07 Q 0.04 C Shift Assignments>> C :: 173.964 CA :: 54.160 CB :: 33.555 CG :: 34.865 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 7.042 HA :: 4.944 HB2 :: 1.637 HB3 :: 1.781 HG2 :: 1.944 HG3 :: 1.996 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 118.042 Ave N Shift Values>> N :: 120.68(3.68) 1.I21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.68 C 0.31 C Shift Assignments>> C :: 175.690 CA :: 60.477 CB :: 40.447 CG1 :: 27.329 CG2 :: 17.658 CD1 :: 14.041 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.785 HA :: 4.247 HB :: 1.806 HG12 :: 1.143 HG13 :: 1.453 HG21 :: 0.947 HG22 :: 0.947 HG23 :: 0.947 HD11 :: 0.976 HD12 :: 0.976 HD13 :: 0.976 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 121.174 Ave N Shift Values>> N :: 121.6(4.72) 1.E22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 E 0.28 I 0.16 K 0.08 Q 0.02 C Shift Assignments>> C :: 176.709 CA :: 57.213 CB :: 27.821 CG :: 36.752 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 9.348 HA :: 3.870 HB2 :: 2.019 HB3 :: 2.274 HG2 :: 2.306 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 126.814 Ave N Shift Values>> N :: 120.68(3.68) 1.G23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.08 L 0.07 R 0.02 C Shift Assignments>> C :: 174.162 CA :: 45.629 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.553 HA2 :: 3.648 HA3 :: 4.170 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 104.857 Ave N Shift Values>> N :: 109.91(4.29) 1.T24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.81 C 0.18 C Shift Assignments>> CA :: 59.206 CB :: 70.790 CG2 :: 21.314 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.834 HA :: 4.893 HB :: 4.187 HG21 :: 1.294 HG22 :: 1.294 HG23 :: 1.294 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 117.039 Ave N Shift Values>> N :: 115.7(5.05) 1.P25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.8 C 0.19 C Shift Assignments>> C :: 175.922 CA :: 63.310 CB :: 31.743 CG :: 27.918 CD :: 51.167 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.437 HB2 :: 1.775 HB3 :: 2.164 HG2 :: 2.023 HG3 :: 2.125 HD2 :: 3.706 HD3 :: 3.938 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.C26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.17 C 0.17 K 0.16 R 0.14 H 0.12 E 0.1 Q 0.06 V 0.03 C Shift Assignments>> CA :: 56.868 CB :: 31.905 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.032 HA :: 4.378 HB2 :: 2.113 HB3 :: 3.169 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 128.718 Ave N Shift Values>> N :: 119.95(4.79) 1.P27 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 :: 178.117 CA :: 63.851 CB :: 32.294 CG :: 26.829 CD :: 51.163 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.531 HB2 :: 2.029 HB3 :: 2.340 HG2 :: 1.980 HG3 :: 2.108 HD2 :: 4.031 HD3 :: 3.941 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.A28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.45 M 0.41 C 0.05 L 0.04 V 0.01 C Shift Assignments>> C :: 178.095 CA :: 54.680 CB :: 19.940 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.794 HA :: 4.356 HB1 :: 1.441 HB2 :: 1.441 HB3 :: 1.441 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 126.025 Ave N Shift Values>> N :: 123.23(3.7) 1.C29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.17 M 0.16 K 0.15 R 0.14 H 0.11 E 0.11 Q 0.06 V 0.03 I 0.01 C Shift Assignments>> C :: 178.081 CA :: 57.226 CB :: 31.847 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.727 HA :: 5.008 HB2 :: 2.695 HB3 :: 3.366 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 114.109 Ave N Shift Values>> N :: 119.95(4.79) 1.S30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.473 CA :: 59.320 CB :: 62.046 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.891 HA :: 4.225 HB2 :: 4.117 HB3 :: 4.234 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 119.353 Ave N Shift Values>> N :: 116.3(3.95) 1.G31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.64 L 0.14 C 0.09 R 0.08 F 0.01 C Shift Assignments>> C :: 174.709 CA :: 44.907 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.340 HA2 :: 4.318 HA3 :: 4.551 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.525 Ave N Shift Values>> N :: 109.91(4.29) 1.K32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 K 0.36 R 0.23 M 0.01 C Shift Assignments>> C :: 178.346 CA :: 57.965 CB :: 34.130 CG :: 25.630 CD :: 29.150 CE :: 42.089 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.796 HA :: 4.291 HB2 :: 1.969 HB3 :: 2.249 HG2 :: 1.605 HG3 :: 1.739 HD2 :: 1.710 HE2 :: 3.098 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 119.832 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.G33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.73 L 0.11 C 0.08 R 0.05 C Shift Assignments>> C :: 171.673 CA :: 45.147 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 10.109 HA2 :: 3.497 HA3 :: 3.984 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 112.494 Ave N Shift Values>> N :: 109.91(4.29) 1.V34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.87 I 0.06 A 0.04 V 0.01 C Shift Assignments>> C :: 173.576 CA :: 57.972 CB :: 36.665 CG1 :: 17.554 CG2 :: 21.904 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 6.803 HA :: 5.104 HB :: 1.955 HG11 :: 0.769 HG12 :: 0.769 HG13 :: 0.769 HG21 :: 0.821 HG22 :: 0.821 HG23 :: 0.821 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 110.007 Ave N Shift Values>> N :: 121.02(4.96) 1.I35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.61 C 0.38 C Shift Assignments>> C :: 175.232 CA :: 59.300 CB :: 40.804 CG1 :: 27.082 CG2 :: 17.878 CD1 :: 13.451 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 9.111 HA :: 4.512 HB :: 1.864 HG12 :: 1.039 HG13 :: 1.401 HG21 :: 1.009 HG22 :: 1.009 HG23 :: 1.009 HD11 :: 0.911 HD12 :: 0.911 HD13 :: 0.911 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 118.666 Ave N Shift Values>> N :: 121.6(4.72) 1.L36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.46 C 0.29 R 0.2 G 0.02 C Shift Assignments>> C :: 178.384 CA :: 55.632 CB :: 42.625 CG :: 28.139 CD1 :: 25.352 CD2 :: 24.282 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.253 HA :: 4.736 HB2 :: 1.407 HG :: 1.649 HD11 :: 0.561 HD12 :: 0.561 HD13 :: 0.561 HD21 :: 0.455 HD22 :: 0.455 HD23 :: 0.455 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 124.662 Ave N Shift Values>> N :: 121.98(4.07) 1.T37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.81 C 0.18 C Shift Assignments>> C :: 175.233 CA :: 59.828 CB :: 71.384 CG2 :: 21.651 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.671 HA :: 4.482 HB :: 4.825 HG21 :: 1.062 HG22 :: 1.062 HG23 :: 1.062 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 111.193 Ave N Shift Values>> N :: 115.7(5.05) 1.A38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.64 A 0.22 I 0.08 C 0.03 C Shift Assignments>> C :: 181.063 CA :: 55.954 CB :: 17.878 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.896 HA :: 4.343 HB1 :: 1.542 HB2 :: 1.542 HB3 :: 1.542 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.351 Ave N Shift Values>> N :: 123.23(3.7) 1.Q39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 E 0.28 K 0.15 Q 0.13 I 0.07 M 0.04 C Shift Assignments>> C :: 178.992 CA :: 58.440 CB :: 29.403 CG :: 35.310 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.642 HA :: 4.577 HB2 :: 2.105 HB3 :: 2.316 HG2 :: 2.170 HE21 :: 7.105 HE22 :: 8.306 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 119.307 NE2 :: 112.828 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.G40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.39 C 0.2 G 0.18 A 0.11 N 0.05 D 0.02 C Shift Assignments>> C :: 175.273 CA :: 48.381 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.413 HA2 :: 3.648 HA3 :: 4.292 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 111.310 Ave N Shift Values>> N :: 109.91(4.29) 1.Y41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.63 C 0.36 C Shift Assignments>> C :: 177.744 CA :: 62.940 CB :: 38.260 CD1 :: 133.320 CE1 :: 118.480 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 9.067 HA :: 4.180 HB2 :: 3.061 HB3 :: 3.175 HD1 :: 7.070 HE1 :: 6.780 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 122.451 Ave N Shift Values>> N :: 120.79(4.69) 1.T42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 176.839 CA :: 67.453 CB :: 69.179 CG2 :: 20.503 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.251 HA :: 3.934 HB :: 4.309 HG21 :: 1.200 HG22 :: 1.200 HG23 :: 1.200 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 116.446 Ave N Shift Values>> N :: 115.7(5.05) 1.L43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.51 C 0.33 R 0.11 G 0.02 C Shift Assignments>> C :: 177.633 CA :: 58.216 CB :: 42.488 CG :: 27.283 CD1 :: 25.138 CD2 :: 23.939 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 7.629 HA :: 4.122 HB2 :: 1.615 HB3 :: 1.877 HG :: 1.780 HD11 :: 0.818 HD12 :: 0.818 HD13 :: 0.818 HD21 :: 0.769 HD22 :: 0.769 HD23 :: 0.769 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 120.003 Ave N Shift Values>> N :: 121.98(4.07) 1.L44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.51 C 0.33 R 0.11 G 0.02 C Shift Assignments>> C :: 178.271 CA :: 58.493 CB :: 42.329 CG :: 27.030 CD1 :: 25.650 CD2 :: 24.425 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.483 HA :: 4.009 HB2 :: 1.613 HB3 :: 1.819 HG :: 1.700 HD11 :: 0.758 HD12 :: 0.758 HD13 :: 0.758 HD21 :: 0.719 HD22 :: 0.719 HD23 :: 0.719 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 120.208 Ave N Shift Values>> N :: 121.98(4.07) 1.D45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.22 F 0.16 L 0.14 Y 0.13 C 0.13 R 0.08 D 0.07 I 0.03 C Shift Assignments>> C :: 178.078 CA :: 57.589 CB :: 41.571 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.829 HA :: 4.316 HB2 :: 2.574 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 119.159 Ave N Shift Values>> N :: 120.73(4.2) 1.F46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.48 F 0.29 C 0.22 C Shift Assignments>> C :: 176.336 CA :: 61.310 CB :: 39.664 CD1 :: 133.380 CE1 :: 131.700 CZ :: 129.750 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 7.385 HA :: 4.408 HB2 :: 3.238 HB3 :: 3.462 HD1 :: 7.225 HE1 :: 7.100 HZ :: 6.930 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 118.338 Ave N Shift Values>> N :: 120.69(4.18) 1.I47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.72 C 0.27 C Shift Assignments>> C :: 177.758 CA :: 62.826 CB :: 36.752 CG1 :: 28.401 CG2 :: 18.663 CD1 :: 11.306 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.114 HA :: 3.450 HB :: 2.258 HG12 :: 1.686 HG13 :: 1.763 HG21 :: 0.936 HG22 :: 0.936 HG23 :: 0.936 HD11 :: 0.923 HD12 :: 0.923 HD13 :: 0.923 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 118.213 Ave N Shift Values>> N :: 121.6(4.72) 1.Q48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.31 E 0.21 K 0.17 Q 0.15 I 0.1 R 0.02 M 0.01 C Shift Assignments>> C :: 178.092 CA :: 59.544 CB :: 28.706 CG :: 34.837 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.743 HA :: 3.858 HB2 :: 2.088 HB3 :: 2.221 HG2 :: 2.357 HG3 :: 2.538 HE21 :: 7.168 HE22 :: 6.783 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 117.654 NE2 :: 110.703 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.K49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.41 C 0.39 R 0.14 M 0.03 C Shift Assignments>> C :: 177.679 CA :: 58.737 CB :: 32.485 CG :: 24.788 CD :: 29.727 CE :: 41.805 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.645 HA :: 3.928 HB2 :: 1.442 HB3 :: 1.718 HG2 :: 0.898 HG3 :: 1.095 HD2 :: 1.518 HE2 :: 2.808 HE3 :: 2.881 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 117.574 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.H50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.64 H 0.35 C Shift Assignments>> C :: 175.910 CA :: 57.510 CB :: 33.401 CD2 :: 121.500 CE1 :: 136.500 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 6.994 HA :: 4.490 HB2 :: 2.268 HB3 :: 2.993 HD2 :: 6.610 HE1 :: 8.110 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 114.793 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.L51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.6 C 0.3 R 0.06 G 0.02 C Shift Assignments>> C :: 176.720 CA :: 56.244 CB :: 42.466 CG :: 26.661 CD1 :: 24.840 CD2 :: 24.503 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.018 HA :: 4.232 HB2 :: 1.615 HB3 :: 1.659 HG :: 1.711 HD11 :: 0.781 HD12 :: 0.781 HD13 :: 0.781 HD21 :: 0.719 HD22 :: 0.719 HD23 :: 0.719 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 121.778 Ave N Shift Values>> N :: 121.98(4.07) 1.N52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.39 D 0.18 C 0.16 Y 0.09 F 0.08 L 0.04 E 0.01 C Shift Assignments>> C :: 173.916 CA :: 53.643 CB :: 38.782 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.247 HA :: 4.681 HB2 :: 2.780 HB3 :: 2.896 HD21 :: 6.816 HD22 :: 7.490 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 120.775 ND2 :: 112.777 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.K53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 K 0.4 R 0.15 M 0.01 G 0.01 C Shift Assignments>> CA :: 57.569 CB :: 34.055 CG :: 24.704 CD :: 29.040 CE :: 42.160 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.683 HA :: 4.194 HB2 :: 1.684 HB3 :: 1.845 HG2 :: 1.388 HD2 :: 1.630 HE2 :: 3.021 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 126.780 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 51 #Clerical: 0 #Suspicious: 1 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 52 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 52 #Suspicious: 0 C Shift Results: #Consistent: 217 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 344 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 N Shift Results: #Consistent: 52 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.L8 HB2 = 0.416(S), Expected = 1.63, Std = 0.3400, ChiSquare = 3.5618e-04