Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S2 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.G4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S5 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S6 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.78 L 0.08 C 0.07 R 0.03 C Shift Assignments>> CA :: 45.379 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> HA2 :: 3.970 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) 1.M8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.46 C 0.39 A 0.14 C Shift Assignments>> C :: 176.223 CA :: 55.498 CB :: 33.266 CG :: 31.996 CE :: 16.987 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 8.166 HA :: 4.479 HB2 :: 2.087 HB3 :: 1.986 HG2 :: 2.523 HG3 :: 2.586 HE1 :: 2.094 HE2 :: 2.094 HE3 :: 2.094 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 119.921 Ave N Shift Values>> N :: 120.1(3.88) 1.A9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.74 M 0.21 C 0.02 C Shift Assignments>> C :: 177.729 CA :: 52.703 CB :: 19.147 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.398 HA :: 4.354 HB1 :: 1.405 HB2 :: 1.405 HB3 :: 1.405 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.474 Ave N Shift Values>> N :: 123.23(3.7) 1.S10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.142 CA :: 58.546 CB :: 63.958 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.277 HA :: 4.409 HB2 :: 3.858 HB3 :: 3.858 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 :: 114.985 Ave N Shift Values>> N :: 116.3(3.95) 1.G11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.78 L 0.08 C 0.07 R 0.03 C Shift Assignments>> C :: 173.923 CA :: 45.395 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.367 HA2 :: 3.962 HA3 :: 3.962 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.627 Ave N Shift Values>> N :: 109.91(4.29) 1.I12 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 :: 176.065 CA :: 61.162 CB :: 38.722 CG1 :: 27.179 CG2 :: 17.520 CD1 :: 12.930 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 :: 7.884 HA :: 4.146 HB :: 1.837 HG12 :: 1.143 HG13 :: 1.423 HG21 :: 0.876 HG22 :: 0.876 HG23 :: 0.876 HD11 :: 0.835 HD12 :: 0.835 HD13 :: 0.835 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 :: 119.751 Ave N Shift Values>> N :: 121.6(4.72) 1.L13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.61 C 0.27 R 0.06 G 0.01 A 0.01 HN Overlap>> 1.R75 1.R75 C Shift Assignments>> C :: 176.914 CA :: 55.022 CB :: 42.272 CG :: 27.029 CD1 :: 24.904 CD2 :: 23.603 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 :: 8.307 HA :: 4.410 HB2 :: 1.628 HB3 :: 1.549 HG :: 1.588 HD11 :: 0.898 HD12 :: 0.898 HD13 :: 0.898 HD21 :: 0.846 HD22 :: 0.846 HD23 :: 0.846 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 :: 126.391 Ave N Shift Values>> N :: 121.98(4.07) 1.V14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.72 C 0.26 C Shift Assignments>> C :: 175.537 CA :: 62.241 CB :: 32.991 CG1 :: 21.710 CG2 :: 20.400 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 :: 8.063 HA :: 4.087 HB :: 2.023 HG11 :: 0.917 HG12 :: 0.917 HG13 :: 0.917 HG21 :: 0.902 HG22 :: 0.902 HG23 :: 0.902 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 :: 121.267 Ave N Shift Values>> N :: 121.02(4.96) 1.N15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.43 D 0.19 C 0.15 Y 0.07 F 0.06 L 0.04 E 0.01 C Shift Assignments>> C :: 174.975 CA :: 53.142 CB :: 38.899 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 :: 8.512 HA :: 4.735 HB2 :: 2.810 HB3 :: 2.708 HD21 :: 6.883 HD22 :: 7.594 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 :: 122.656 ND2 :: 112.815 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.V16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.73 C 0.26 HN Overlap>> 1.M54 1.M54 C Shift Assignments>> C :: 175.938 CA :: 62.266 CB :: 32.782 CG1 :: 21.181 CG2 :: 20.464 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 :: 8.114 HA :: 4.080 HB :: 2.070 HG11 :: 0.902 HG12 :: 0.902 HG13 :: 0.902 HG21 :: 0.897 HG22 :: 0.897 HG23 :: 0.897 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 :: 120.810 Ave N Shift Values>> N :: 121.02(4.96) 1.K17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.4 C 0.37 R 0.17 M 0.03 C Shift Assignments>> C :: 176.278 CA :: 56.264 CB :: 33.001 CG :: 24.735 CD :: 29.128 CE :: 42.118 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 :: 8.343 HA :: 4.311 HB2 :: 1.736 HB3 :: 1.814 HG2 :: 1.422 HG3 :: 1.422 HD2 :: 1.676 HD3 :: 1.676 HE2 :: 2.977 HE3 :: 2.977 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 :: 124.981 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.E18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.37 C 0.35 M 0.11 K 0.07 Q 0.04 I 0.03 C Shift Assignments>> C :: 176.224 CA :: 56.291 CB :: 30.409 CG :: 36.299 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 :: 8.396 HA :: 4.336 HB2 :: 1.977 HB3 :: 1.877 HG2 :: 2.253 HG3 :: 2.184 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 :: 122.703 Ave N Shift Values>> N :: 120.68(3.68) 1.E19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.37 C 0.35 M 0.12 K 0.07 Q 0.04 I 0.03 C Shift Assignments>> C :: 176.007 CA :: 56.286 CB :: 30.436 CG :: 36.313 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 :: 8.428 HA :: 4.248 HB2 :: 2.011 HB3 :: 1.893 HG2 :: 2.184 HG3 :: 2.252 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 :: 122.144 Ave N Shift Values>> N :: 120.68(3.68) 1.V20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.7 C 0.29 HN Overlap>> 1.L46 1.L46 C Shift Assignments>> C :: 175.252 CA :: 61.973 CB :: 32.999 CG1 :: 20.341 CG2 :: 21.754 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 :: 8.272 HA :: 4.266 HB :: 2.106 HG11 :: 0.895 HG12 :: 0.895 HG13 :: 0.895 HG21 :: 0.899 HG22 :: 0.899 HG23 :: 0.899 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 :: 120.609 Ave N Shift Values>> N :: 121.02(4.96) 1.T21 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 :: 173.856 CA :: 59.910 CB :: 71.425 CG2 :: 21.658 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 :: 7.964 HA :: 4.651 HB :: 3.698 HG21 :: 0.916 HG22 :: 0.916 HG23 :: 0.916 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 :: 116.115 Ave N Shift Values>> N :: 115.7(5.05) 1.C22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.19 C 0.18 M 0.18 Q 0.13 R 0.09 H 0.08 E 0.06 V 0.03 C Shift Assignments>> C :: 176.067 CA :: 56.824 CB :: 32.723 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.823 HA :: 4.633 HB2 :: 3.018 HB3 :: 3.679 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 :: 127.680 Ave N Shift Values>> N :: 119.95(4.79) 1.P23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.62 C 0.36 C Shift Assignments>> C :: 176.834 CA :: 64.253 CB :: 32.888 CG :: 27.663 CD :: 51.954 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 :: 4.446 HB2 :: 2.403 HB3 :: 1.817 HG2 :: 1.915 HG3 :: 1.686 HD2 :: 4.142 HD3 :: 4.018 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.I24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.84 C 0.15 C Shift Assignments>> C :: 176.472 CA :: 63.527 CB :: 37.738 CG1 :: 27.809 CG2 :: 17.276 CD1 :: 12.858 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 :: 8.873 HA :: 4.133 HB :: 2.405 HG12 :: 1.240 HG13 :: 1.665 HG21 :: 0.973 HG22 :: 0.973 HG23 :: 0.973 HD11 :: 0.648 HD12 :: 0.648 HD13 :: 0.648 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 :: 118.990 Ave N Shift Values>> N :: 121.6(4.72) 1.C25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.21 V 0.14 K 0.12 R 0.12 E 0.1 M 0.1 H 0.08 Q 0.04 I 0.03 P 0.01 C Shift Assignments>> C :: 176.251 CA :: 59.284 CB :: 31.944 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.023 HA :: 4.705 HB2 :: 2.916 HB3 :: 3.206 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 :: 118.158 Ave N Shift Values>> N :: 119.95(4.79) 1.L26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.72 L 0.25 A 0.01 C Shift Assignments>> C :: 176.079 CA :: 56.950 CB :: 38.271 CG :: 27.345 CD1 :: 25.274 CD2 :: 22.717 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 :: 8.095 HA :: 4.153 HB2 :: 1.654 HB3 :: 2.140 HG :: 1.397 HD11 :: 0.868 HD12 :: 0.868 HD13 :: 0.868 HD21 :: 0.806 HD22 :: 0.806 HD23 :: 0.806 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 :: 118.496 Ave N Shift Values>> N :: 121.98(4.07) 1.E27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 E 0.34 M 0.19 K 0.03 Q 0.03 I 0.01 C Shift Assignments>> C :: 176.173 CA :: 55.390 CB :: 31.211 CG :: 36.346 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 :: 8.345 HA :: 4.489 HB2 :: 2.242 HB3 :: 2.101 HG2 :: 2.421 HG3 :: 2.258 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 :: 120.349 Ave N Shift Values>> N :: 120.68(3.68) 1.L28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.59 C 0.31 R 0.06 G 0.01 C Shift Assignments>> C :: 177.462 CA :: 56.150 CB :: 42.027 CG :: 26.978 CD1 :: 24.120 CD2 :: 24.949 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 :: 8.330 HA :: 4.188 HB2 :: 1.604 HB3 :: 1.483 HG :: 1.628 HD11 :: 0.795 HD12 :: 0.795 HD13 :: 0.795 HD21 :: 0.894 HD22 :: 0.894 HD23 :: 0.894 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 :: 120.755 Ave N Shift Values>> N :: 121.98(4.07) 1.L29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.57 C 0.26 R 0.08 G 0.07 C Shift Assignments>> C :: 176.755 CA :: 55.118 CB :: 43.153 CG :: 26.978 CD1 :: 25.136 CD2 :: 24.385 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 :: 8.274 HA :: 4.406 HB2 :: 1.161 HB3 :: 1.479 HG :: 1.366 HD11 :: 0.674 HD12 :: 0.674 HD13 :: 0.674 HD21 :: 0.715 HD22 :: 0.715 HD23 :: 0.715 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 :: 124.015 Ave N Shift Values>> N :: 121.98(4.07) 1.T30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.93 C 0.06 C Shift Assignments>> C :: 174.577 CA :: 62.256 CB :: 69.970 CG2 :: 21.658 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 :: 8.338 HA :: 4.396 HB :: 4.225 HG21 :: 1.230 HG22 :: 1.230 HG23 :: 1.230 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 :: 118.892 Ave N Shift Values>> N :: 115.7(5.05) 1.Q31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.28 K 0.25 C 0.25 E 0.08 R 0.06 M 0.04 HN Overlap>> 1.C42 1.C42 C Shift Assignments>> C :: 172.207 CA :: 54.769 CB :: 28.560 CG :: 33.938 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 :: 8.784 HA :: 4.391 HB2 :: 2.205 HB3 :: 2.073 HG2 :: 2.359 HG3 :: 2.359 HE21 :: 6.858 HE22 :: 7.539 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 :: 122.094 NE2 :: 112.081 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.P32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.78 C 0.21 C Shift Assignments>> C :: 176.874 CA :: 63.017 CB :: 32.967 CG :: 27.228 CD :: 50.553 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 :: 4.438 HB2 :: 1.906 HB3 :: 1.803 HG2 :: 2.010 HG3 :: 1.859 HD2 :: 3.669 HD3 :: 3.238 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.L33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.46 C 0.21 G 0.19 R 0.1 C Shift Assignments>> C :: 175.865 CA :: 54.338 CB :: 44.051 CG :: 27.447 CD1 :: 25.878 CD2 :: 24.255 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 :: 8.983 HA :: 4.672 HB2 :: 1.421 HB3 :: 1.640 HG :: 1.665 HD11 :: 0.946 HD12 :: 0.946 HD13 :: 0.946 HD21 :: 0.898 HD22 :: 0.898 HD23 :: 0.898 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 :: 123.148 Ave N Shift Values>> N :: 121.98(4.07) 1.S34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.895 CA :: 57.457 CB :: 65.001 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.540 HA :: 5.192 HB2 :: 3.560 HB3 :: 3.754 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 :: 117.187 Ave N Shift Values>> N :: 116.3(3.95) 1.L35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.46 L 0.2 C 0.16 A 0.13 R 0.02 C Shift Assignments>> C :: 180.123 CA :: 53.578 CB :: 45.134 CG :: 27.466 CD1 :: 25.683 CD2 :: 21.908 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 :: 8.443 HA :: 4.758 HB2 :: 2.600 HB3 :: 1.709 HG :: 1.721 HD11 :: 0.865 HD12 :: 0.865 HD13 :: 0.865 HD21 :: 0.911 HD22 :: 0.911 HD23 :: 0.911 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 :: 123.021 Ave N Shift Values>> N :: 121.98(4.07) 1.D36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.24 Y 0.22 C 0.17 D 0.09 L 0.09 K 0.06 I 0.06 N 0.02 C Shift Assignments>> C :: 176.327 CA :: 57.397 CB :: 40.178 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 :: 9.087 HA :: 4.350 HB2 :: 2.770 HB3 :: 2.770 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 :: 122.113 Ave N Shift Values>> N :: 120.73(4.2) 1.C37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.17 R 0.16 E 0.14 H 0.12 K 0.11 M 0.11 Q 0.08 V 0.05 I 0.02 C Shift Assignments>> C :: 175.804 CA :: 58.123 CB :: 31.320 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.539 HA :: 4.457 HB2 :: 2.775 HB3 :: 3.167 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 :: 115.615 Ave N Shift Values>> N :: 119.95(4.79) 1.G38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.61 L 0.15 C 0.09 R 0.09 F 0.01 D 0.01 C Shift Assignments>> C :: 174.040 CA :: 44.844 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.986 HA2 :: 3.558 HA3 :: 4.147 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.913 Ave N Shift Values>> N :: 109.91(4.29) 1.H39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.59 H 0.4 C Shift Assignments>> C :: 173.191 CA :: 59.436 CB :: 31.965 CD2 :: 118.548 CE1 :: 138.329 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 :: 7.778 HA :: 4.615 HB2 :: 2.885 HB3 :: 3.355 HD2 :: 7.281 HE1 :: 7.844 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 :: 121.986 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.S40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.94 T 0.05 C Shift Assignments>> C :: 171.636 CA :: 57.370 CB :: 65.890 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.806 HA :: 5.474 HB2 :: 3.470 HB3 :: 3.399 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 :: 116.000 Ave N Shift Values>> N :: 116.3(3.95) 1.F41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.7 C 0.22 F 0.06 C Shift Assignments>> C :: 174.773 CA :: 56.101 CB :: 46.047 CD1 :: 132.692 CD2 :: 132.692 CE1 :: 130.304 CE2 :: 130.304 CZ :: 130.582 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 :: 8.388 HA :: 5.173 HB2 :: 3.336 HB3 :: 2.506 HD1 :: 7.171 HD2 :: 7.171 HE1 :: 7.534 HE2 :: 7.534 HZ :: 7.200 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 :: 116.870 Ave N Shift Values>> N :: 120.69(4.18) 1.C42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.19 R 0.14 E 0.13 K 0.11 M 0.1 H 0.1 V 0.09 Q 0.06 I 0.03 HN Overlap>> 1.Q31 1.Q31 C Shift Assignments>> C :: 177.321 CA :: 58.945 CB :: 31.422 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.782 HA :: 4.581 HB2 :: 3.408 HB3 :: 3.360 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 :: 122.062 Ave N Shift Values>> N :: 119.95(4.79) 1.Q43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.31 K 0.21 Q 0.2 E 0.09 R 0.06 I 0.05 P 0.03 M 0.01 C Shift Assignments>> C :: 178.988 CA :: 60.028 CB :: 28.492 CG :: 33.749 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 :: 8.623 HA :: 3.943 HB2 :: 2.139 HB3 :: 2.442 HG2 :: 2.369 HG3 :: 2.369 HE21 :: 7.460 HE22 :: 6.853 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 :: 122.327 NE2 :: 111.565 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.A44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.57 A 0.32 I 0.04 C 0.03 V 0.01 C Shift Assignments>> C :: 180.898 CA :: 55.533 CB :: 18.497 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.907 HA :: 4.121 HB1 :: 1.554 HB2 :: 1.554 HB3 :: 1.554 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 122.212 Ave N Shift Values>> N :: 123.23(3.7) 1.C45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.4 P 0.26 V 0.2 C 0.09 C Shift Assignments>> C :: 178.524 CA :: 64.200 CB :: 29.579 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.128 HA :: 3.993 HB2 :: 2.879 HB3 :: 3.082 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) 1.L46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.6 C 0.34 R 0.04 HN Overlap>> 1.V20 1.V20 C Shift Assignments>> C :: 178.636 CA :: 57.513 CB :: 41.666 CG :: 26.759 CD1 :: 25.016 CD2 :: 23.535 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 :: 8.173 HA :: 3.794 HB2 :: 1.426 HB3 :: 1.676 HG :: 1.514 HD11 :: 0.640 HD12 :: 0.640 HD13 :: 0.640 HD21 :: 0.515 HD22 :: 0.515 HD23 :: 0.515 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 :: 120.632 Ave N Shift Values>> N :: 121.98(4.07) 1.T47 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 :: 176.273 CA :: 66.234 CB :: 68.835 CG2 :: 21.488 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 :: 8.298 HA :: 3.777 HB :: 4.234 HG21 :: 1.271 HG22 :: 1.271 HG23 :: 1.271 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 :: 114.353 Ave N Shift Values>> N :: 115.7(5.05) 1.A48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.51 A 0.42 C 0.02 I 0.02 C Shift Assignments>> C :: 179.605 CA :: 54.801 CB :: 18.171 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.627 HA :: 4.159 HB1 :: 1.486 HB2 :: 1.486 HB3 :: 1.486 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 122.733 Ave N Shift Values>> N :: 123.23(3.7) 1.N49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.2 Y 0.2 C 0.17 D 0.15 L 0.09 N 0.06 I 0.03 K 0.03 C Shift Assignments>> C :: 176.701 CA :: 56.422 CB :: 39.846 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 :: 7.813 HA :: 4.401 HB2 :: 2.639 HB3 :: 2.798 HD21 :: 7.909 HD22 :: 7.226 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 :: 117.200 ND2 :: 114.636 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.H50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.52 C 0.47 C Shift Assignments>> C :: 176.753 CA :: 58.046 CB :: 30.373 CD2 :: 120.113 CE1 :: 137.584 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 :: 8.256 HA :: 4.485 HB2 :: 3.344 HB3 :: 3.226 HD2 :: 6.998 HE1 :: 7.702 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 :: 119.400 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.K51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.39 C 0.37 R 0.19 M 0.02 C Shift Assignments>> C :: 178.190 CA :: 58.536 CB :: 32.610 CG :: 25.148 CD :: 29.236 CE :: 42.132 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 :: 7.986 HA :: 4.060 HB2 :: 1.875 HB3 :: 1.875 HG2 :: 1.427 HG3 :: 1.552 HD2 :: 1.678 HD3 :: 1.678 HE2 :: 2.981 HE3 :: 2.981 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 :: 119.287 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.K52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.39 C 0.37 R 0.19 M 0.02 G 0.01 C Shift Assignments>> C :: 177.757 CA :: 58.290 CB :: 32.651 CG :: 24.904 CD :: 29.124 CE :: 42.155 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 :: 7.856 HA :: 4.145 HB2 :: 1.896 HB3 :: 1.853 HG2 :: 1.503 HG3 :: 1.428 HD2 :: 1.677 HD3 :: 1.677 HE2 :: 2.978 HE3 :: 2.978 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 :: 119.348 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.S53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.884 CA :: 60.086 CB :: 63.468 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.124 HA :: 4.357 HB2 :: 3.918 HB3 :: 3.918 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 :: 114.973 Ave N Shift Values>> N :: 116.3(3.95) 1.M54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.48 C 0.45 A 0.05 HN Overlap>> 1.V16 1.V16 C Shift Assignments>> C :: 178.009 CA :: 56.772 CB :: 31.833 CG :: 31.989 CE :: 16.683 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 8.158 HA :: 4.274 HB2 :: 2.021 HB3 :: 2.021 HG2 :: 2.347 HG3 :: 2.452 HE1 :: 1.980 HE2 :: 1.980 HE3 :: 1.980 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 120.873 Ave N Shift Values>> N :: 120.1(3.88) 1.L55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.58 C 0.31 R 0.07 G 0.01 C Shift Assignments>> C :: 177.814 CA :: 56.317 CB :: 42.135 CG :: 26.970 CD1 :: 24.970 CD2 :: 23.379 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 :: 7.865 HA :: 4.231 HB2 :: 1.720 HB3 :: 1.610 HG :: 1.661 HD11 :: 0.881 HD12 :: 0.881 HD13 :: 0.881 HD21 :: 0.844 HD22 :: 0.844 HD23 :: 0.844 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 :: 121.089 Ave N Shift Values>> N :: 121.98(4.07) 1.D56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.21 L 0.2 K 0.16 C 0.11 F 0.1 Y 0.08 N 0.05 R 0.04 C Shift Assignments>> C :: 176.693 CA :: 55.143 CB :: 41.315 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 :: 8.146 HA :: 4.560 HB2 :: 2.692 HB3 :: 2.692 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 :: 118.899 Ave N Shift Values>> N :: 120.73(4.2) 1.K57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.38 C 0.36 R 0.2 M 0.03 C Shift Assignments>> C :: 177.048 CA :: 56.310 CB :: 32.600 CG :: 24.789 CD :: 29.087 CE :: 42.122 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 :: 8.282 HA :: 4.337 HB2 :: 1.890 HB3 :: 1.890 HG2 :: 1.420 HG3 :: 1.420 HD2 :: 1.671 HD3 :: 1.671 HE2 :: 2.979 HE3 :: 2.979 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 :: 117.801 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.G58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 C 0.08 L 0.07 R 0.02 C Shift Assignments>> C :: 173.603 CA :: 45.538 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.256 HA2 :: 3.977 HA3 :: 3.977 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.457 Ave N Shift Values>> N :: 109.91(4.29) 1.E59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 E 0.31 M 0.23 Q 0.04 K 0.02 I 0.01 C Shift Assignments>> C :: 175.570 CA :: 55.720 CB :: 31.529 CG :: 36.025 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 :: 7.796 HA :: 4.387 HB2 :: 2.003 HB3 :: 1.857 HG2 :: 2.116 HG3 :: 2.116 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 :: 118.541 Ave N Shift Values>> N :: 120.68(3.68) 1.S60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.130 CA :: 57.431 CB :: 64.008 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.450 HA :: 4.477 HB2 :: 3.301 HB3 :: 3.301 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 :: 117.454 Ave N Shift Values>> N :: 116.3(3.95) 1.S61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.98 T 0.01 C Shift Assignments>> C :: 173.499 CA :: 56.949 CB :: 65.479 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.385 HA :: 4.838 HB2 :: 3.609 HB3 :: 3.419 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 :: 116.227 Ave N Shift Values>> N :: 116.3(3.95) 1.C62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.16 R 0.15 M 0.15 K 0.13 H 0.13 E 0.12 Q 0.08 V 0.02 I 0.01 C Shift Assignments>> C :: 176.346 CA :: 57.012 CB :: 31.490 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.551 HA :: 4.289 HB2 :: 3.199 HB3 :: 3.199 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 :: 126.227 Ave N Shift Values>> N :: 119.95(4.79) 1.P63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.87 C 0.12 C Shift Assignments>> CA :: 64.505 CB :: 32.566 CG :: 27.080 CD :: 50.616 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 :: 4.321 HB2 :: 2.295 HB3 :: 1.816 HG2 :: 1.583 HG3 :: 1.380 HD2 :: 3.513 HD3 :: 3.703 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.V64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.91 C 0.08 C Shift Assignments>> CA :: 65.080 CB :: 33.084 CG1 :: 21.875 CG2 :: 20.156 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 :: 8.745 HA :: 3.871 HB :: 1.275 HG11 :: 0.861 HG12 :: 0.861 HG13 :: 0.861 HG21 :: 0.418 HG22 :: 0.418 HG23 :: 0.418 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) 1.C65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.19 R 0.14 E 0.13 K 0.11 H 0.1 M 0.1 V 0.09 Q 0.06 I 0.03 C Shift Assignments>> C :: 176.657 CA :: 58.944 CB :: 31.412 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 9.177 HA :: 4.112 HB2 :: 3.406 HB3 :: 3.406 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) 1.R66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.33 R 0.25 L 0.25 K 0.1 G 0.05 C Shift Assignments>> C :: 174.174 CA :: 57.857 CB :: 27.365 CG :: 27.354 CD :: 42.985 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 :: 8.193 HA :: 4.088 HB2 :: 2.082 HB3 :: 2.082 HG2 :: 1.553 HG3 :: 1.505 HD2 :: 3.164 HD3 :: 3.121 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) 1.I67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.75 C 0.24 C Shift Assignments>> CA :: 62.347 CB :: 37.438 CG1 :: 28.948 CG2 :: 17.330 CD1 :: 12.533 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 :: 7.793 HA :: 4.218 HB :: 1.962 HG12 :: 1.383 HG13 :: 1.727 HG21 :: 1.082 HG22 :: 1.082 HG23 :: 1.082 HD11 :: 0.951 HD12 :: 0.951 HD13 :: 0.951 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) 1.S68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 59.225 CB :: 64.011 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.756 HA :: 4.708 HB2 :: 3.859 HB3 :: 3.859 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) 1.Y69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.56 C 0.43 C Shift Assignments>> C :: 175.466 CA :: 56.304 CB :: 40.598 CD1 :: 133.800 CD2 :: 133.800 CE1 :: 117.150 CE2 :: 117.150 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 :: 8.064 HA :: 4.902 HB2 :: 3.135 HB3 :: 3.012 HD1 :: 6.817 HD2 :: 6.817 HE1 :: 6.449 HE2 :: 6.449 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 :: 119.466 Ave N Shift Values>> N :: 120.79(4.69) 1.Q70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.3 Q 0.27 K 0.21 M 0.09 E 0.05 R 0.04 P 0.01 C Shift Assignments>> C :: 175.991 CA :: 52.566 CB :: 29.353 CG :: 33.750 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 :: 8.550 HA :: 4.761 HB2 :: 2.196 HB3 :: 1.933 HG2 :: 2.375 HG3 :: 2.375 HE21 :: 7.655 HE22 :: 6.833 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>> NE2 :: 112.515 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.P71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.85 C 0.14 C Shift Assignments>> CA :: 65.081 CB :: 31.840 CG :: 27.498 CD :: 50.782 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 :: 4.140 HB2 :: 1.837 HB3 :: 1.837 HG2 :: 1.770 HG3 :: 1.998 HD2 :: 3.794 HD3 :: 3.667 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.E72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.33 E 0.33 I 0.12 K 0.11 Q 0.05 M 0.02 C Shift Assignments>> C :: 176.733 CA :: 58.103 CB :: 28.978 CG :: 36.139 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 :: 9.156 HA :: 4.166 HB2 :: 2.032 HB3 :: 1.978 HG2 :: 2.258 HG3 :: 2.258 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) 1.N73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.37 D 0.23 C 0.14 Y 0.08 F 0.07 L 0.05 C Shift Assignments>> C :: 174.850 CA :: 53.386 CB :: 39.291 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 :: 8.177 HA :: 4.807 HB2 :: 2.829 HB3 :: 3.080 HD21 :: 7.808 HD22 :: 6.955 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 :: 117.200 ND2 :: 111.824 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.I74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.67 C 0.32 C Shift Assignments>> C :: 175.753 CA :: 61.144 CB :: 37.844 CG1 :: 27.126 CG2 :: 18.135 CD1 :: 13.164 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 :: 7.519 HA :: 4.180 HB :: 1.915 HG12 :: 1.466 HG13 :: 1.143 HG21 :: 0.824 HG22 :: 0.824 HG23 :: 0.824 HD11 :: 0.796 HD12 :: 0.796 HD13 :: 0.796 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 :: 119.367 Ave N Shift Values>> N :: 121.6(4.72) 1.R75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.49 C 0.31 G 0.12 K 0.05 L 0.01 HN Overlap>> 1.L13 1.L13 C Shift Assignments>> C :: 174.032 CA :: 53.569 CB :: 30.569 CG :: 26.794 CD :: 43.395 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 :: 8.406 HA :: 4.707 HB2 :: 1.839 HB3 :: 1.746 HG2 :: 1.647 HG3 :: 1.647 HD2 :: 3.170 HD3 :: 3.170 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 :: 126.358 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.P76 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 :: 176.549 CA :: 63.088 CB :: 32.146 CG :: 27.339 CD :: 50.581 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 :: 4.480 HB2 :: 1.892 HB3 :: 2.259 HG2 :: 2.000 HG3 :: 2.000 HD2 :: 3.668 HD3 :: 3.800 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.N77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.41 D 0.19 C 0.16 Y 0.08 F 0.07 L 0.04 E 0.01 C Shift Assignments>> C :: 175.144 CA :: 53.360 CB :: 38.875 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 :: 8.475 HA :: 4.638 HB2 :: 2.798 HB3 :: 2.698 HD21 :: 6.884 HD22 :: 7.597 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 :: 118.576 ND2 :: 112.806 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.R78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 C 0.37 K 0.09 G 0.07 C Shift Assignments>> C :: 175.881 CA :: 56.284 CB :: 30.774 CG :: 26.921 CD :: 43.392 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 :: 8.256 HA :: 4.276 HB2 :: 1.701 HB3 :: 1.795 HG2 :: 1.518 HG3 :: 1.518 HD2 :: 3.160 HD3 :: 3.160 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 :: 121.131 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.H79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.54 C 0.45 C Shift Assignments>> C :: 175.106 CA :: 56.306 CB :: 30.475 CD2 :: 119.953 CE1 :: 138.079 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 :: 8.439 HA :: 4.631 HB2 :: 3.122 HB3 :: 3.069 HD2 :: 7.034 HE1 :: 7.960 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 :: 121.038 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.V80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.72 C 0.27 C Shift Assignments>> C :: 175.393 CA :: 62.134 CB :: 32.901 CG1 :: 21.334 CG2 :: 20.441 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 :: 7.983 HA :: 4.062 HB :: 2.023 HG11 :: 0.899 HG12 :: 0.899 HG13 :: 0.899 HG21 :: 0.873 HG22 :: 0.873 HG23 :: 0.873 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 :: 122.207 Ave N Shift Values>> N :: 121.02(4.96) 1.A81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.76 M 0.19 C 0.02 C Shift Assignments>> C :: 177.141 CA :: 52.395 CB :: 19.428 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.355 HA :: 4.290 HB1 :: 1.367 HB2 :: 1.367 HB3 :: 1.367 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 127.421 Ave N Shift Values>> N :: 123.23(3.7) 1.N82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.41 D 0.2 C 0.15 Y 0.08 F 0.07 L 0.04 C Shift Assignments>> C :: 174.770 CA :: 53.235 CB :: 38.990 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 :: 8.369 HA :: 4.676 HB2 :: 2.782 HB3 :: 2.707 HD21 :: 7.597 HD22 :: 6.966 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 :: 118.200 ND2 :: 112.851 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.I83 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 :: 175.915 CA :: 61.131 CB :: 38.708 CG1 :: 27.199 CG2 :: 17.468 CD1 :: 12.910 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 :: 8.087 HA :: 4.180 HB :: 1.836 HG12 :: 1.432 HG13 :: 1.145 HG21 :: 0.870 HG22 :: 0.870 HG23 :: 0.870 HD11 :: 0.841 HD12 :: 0.841 HD13 :: 0.841 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 :: 121.482 Ave N Shift Values>> N :: 121.6(4.72) 1.V84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.73 C 0.26 C Shift Assignments>> C :: 175.141 CA :: 62.294 CB :: 32.763 CG1 :: 20.420 CG2 :: 21.696 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 :: 8.255 HA :: 4.139 HB :: 2.059 HG11 :: 0.906 HG12 :: 0.906 HG13 :: 0.906 HG21 :: 0.908 HG22 :: 0.908 HG23 :: 0.908 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 :: 125.411 Ave N Shift Values>> N :: 121.02(4.96) 1.E85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 E 0.37 M 0.12 I 0.07 K 0.02 Q 0.01 C Shift Assignments>> C :: 180.923 CA :: 57.985 CB :: 31.314 CG :: 36.682 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 :: 8.044 HA :: 4.122 HB2 :: 2.004 HB3 :: 1.874 HG2 :: 2.178 HG3 :: 2.178 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 :: 130.431 Ave N Shift Values>> N :: 120.68(3.68) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 85 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 79 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 6 Shift Relative Order (SRO) Results: #Consistent: 85 #Suspicious: 0 C Shift Results: #Consistent: 337 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 551 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 73 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0