Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.34 L 0.28 G 0.15 C 0.09 D 0.04 F 0.03 K 0.02 C Shift Assignments>> CA :: 43.723 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> HA2 :: 3.880 HA3 :: 3.880 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) 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: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> C :: 174.985 CA :: 58.753 CB :: 63.888 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> HA :: 4.488 HB2 :: 3.920 HB3 :: 3.920 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.G7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.75 L 0.1 C 0.08 R 0.04 C Shift Assignments>> C :: 173.839 CA :: 45.228 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.411 HA2 :: 3.996 HA3 :: 3.996 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.670 Ave N Shift Values>> N :: 109.91(4.29) 1.S8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 172.992 CA :: 56.426 CB :: 63.376 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.215 HA :: 4.793 HB2 :: 3.996 HB3 :: 3.893 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 :: 116.839 Ave N Shift Values>> N :: 116.3(3.95) 1.P9 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>> C :: 177.626 CA :: 63.788 CB :: 32.101 CG :: 27.413 CD :: 50.797 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 :: 4.442 HB2 :: 2.308 HB3 :: 1.964 HG2 :: 2.048 HG3 :: 2.048 HD2 :: 3.828 HD3 :: 3.734 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.G10 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 :: 173.964 CA :: 45.350 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.462 HA2 :: 3.947 HA3 :: 3.947 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.881 Ave N Shift Values>> N :: 109.91(4.29) 1.N11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.44 D 0.23 C 0.16 F 0.07 L 0.05 E 0.01 C Shift Assignments>> C :: 175.407 CA :: 53.316 CB :: 39.008 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 :: 8.271 HA :: 4.736 HB2 :: 2.862 HB3 :: 2.772 HD21 :: 7.616 HD22 :: 6.963 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 :: 118.779 ND2 :: 112.697 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.R12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.43 C 0.36 K 0.12 G 0.06 C Shift Assignments>> C :: 176.315 CA :: 56.452 CB :: 30.678 CG :: 27.110 CD :: 43.233 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 :: 8.387 HA :: 4.319 HB2 :: 1.894 HB3 :: 1.777 HG2 :: 1.644 HG3 :: 1.616 HD2 :: 3.194 HD3 :: 3.194 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 :: 121.432 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.E13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.37 C 0.35 M 0.09 K 0.07 I 0.05 Q 0.04 C Shift Assignments>> C :: 176.272 CA :: 56.900 CB :: 30.270 CG :: 36.357 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 :: 8.462 HA :: 4.237 HB2 :: 2.037 HB3 :: 1.945 HG2 :: 2.267 HG3 :: 2.228 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 :: 121.106 Ave N Shift Values>> N :: 120.68(3.68) 1.N14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.43 D 0.23 C 0.17 F 0.08 L 0.05 E 0.01 HN Overlap>> 1.E60 1.E60 C Shift Assignments>> C :: 175.022 CA :: 53.435 CB :: 39.012 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 :: 8.439 HA :: 4.734 HB2 :: 2.866 HB3 :: 2.771 HD21 :: 7.631 HD22 :: 6.971 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 :: 119.696 ND2 :: 112.679 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.K15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.4 C 0.38 R 0.17 M 0.02 G 0.01 C Shift Assignments>> C :: 176.005 CA :: 56.238 CB :: 33.275 CG :: 24.799 CD :: 28.944 CE :: 42.223 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 :: 8.362 HA :: 4.365 HB2 :: 1.969 HB3 :: 1.792 HG2 :: 1.475 HG3 :: 1.427 HD2 :: 1.695 HD3 :: 1.695 HE2 :: 2.995 HE3 :: 2.995 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 :: 121.302 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.E16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 E 0.38 M 0.14 K 0.03 I 0.03 Q 0.01 HN Overlap>> 1.D77 1.S22 1.D77 1.S22 C Shift Assignments>> C :: 176.164 CA :: 56.083 CB :: 30.892 CG :: 36.671 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 :: 8.295 HA :: 4.874 HB2 :: 1.932 HB3 :: 1.932 HG2 :: 2.205 HG3 :: 2.127 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 :: 121.650 Ave N Shift Values>> N :: 120.68(3.68) 1.K17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 K 0.32 R 0.21 M 0.02 G 0.01 C Shift Assignments>> C :: 173.961 CA :: 55.183 CB :: 35.728 CG :: 24.686 CD :: 29.656 CE :: 42.226 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 :: 8.766 HA :: 4.654 HB2 :: 1.749 HB3 :: 1.664 HG2 :: 1.287 HG3 :: 1.287 HD2 :: 1.618 HD3 :: 1.618 HE2 :: 2.830 HE3 :: 2.830 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 :: 122.749 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.K18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.4 C 0.37 R 0.18 M 0.02 C Shift Assignments>> C :: 176.178 CA :: 55.116 CB :: 34.780 CG :: 24.982 CD :: 29.344 CE :: 42.007 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 :: 8.405 HA :: 5.286 HB2 :: 1.617 HB3 :: 1.491 HG2 :: 1.287 HG3 :: 1.199 HD2 :: 1.518 HD3 :: 1.518 HE2 :: 2.825 HE3 :: 2.825 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 :: 123.139 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.V19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.56 V 0.42 C Shift Assignments>> C :: 173.222 CA :: 59.905 CB :: 35.120 CG1 :: 21.196 CG2 :: 20.018 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 :: 9.072 HA :: 4.553 HB :: 1.960 HG11 :: 0.842 HG12 :: 0.842 HG13 :: 0.842 HG21 :: 0.776 HG22 :: 0.776 HG23 :: 0.776 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 :: 120.471 Ave N Shift Values>> N :: 121.02(4.96) 1.F20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.63 C 0.36 C Shift Assignments>> C :: 174.560 CA :: 56.260 CB :: 41.327 CD1 :: 132.161 CD2 :: 132.161 CE1 :: 130.940 CE2 :: 130.940 CZ :: 129.189 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 :: 8.513 HA :: 5.465 HB2 :: 2.943 HB3 :: 2.898 HD1 :: 7.250 HD2 :: 7.250 HE1 :: 7.214 HE2 :: 7.214 HZ :: 7.194 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 :: 124.114 Ave N Shift Values>> N :: 120.69(4.18) 1.I21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.58 C 0.4 C Shift Assignments>> C :: 173.953 CA :: 60.098 CB :: 41.580 CG1 :: 27.530 CG2 :: 18.660 CD1 :: 14.193 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 :: 8.789 HA :: 4.115 HB :: 1.530 HG12 :: 1.366 HG13 :: 0.887 HG21 :: 0.704 HG22 :: 0.704 HG23 :: 0.704 HD11 :: 0.614 HD12 :: 0.614 HD13 :: 0.614 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 :: 125.843 Ave N Shift Values>> N :: 121.6(4.72) 1.S22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.E16 1.E16 C Shift Assignments>> C :: 174.279 CA :: 57.115 CB :: 63.666 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.320 HA :: 4.663 HB2 :: 3.749 HB3 :: 3.749 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 :: 121.564 Ave N Shift Values>> N :: 116.3(3.95) 1.L23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.59 C 0.3 R 0.08 C Shift Assignments>> C :: 176.135 CA :: 55.160 CB :: 41.615 CG :: 27.465 CD1 :: 24.524 CD2 :: 25.397 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 :: 8.480 HA :: 4.360 HB2 :: 1.636 HB3 :: 1.578 HG :: 1.458 HD11 :: 0.765 HD12 :: 0.765 HD13 :: 0.765 HD21 :: 0.910 HD22 :: 0.910 HD23 :: 0.910 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 :: 125.627 Ave N Shift Values>> N :: 121.98(4.07) 1.V24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.71 C 0.28 C Shift Assignments>> C :: 176.409 CA :: 62.092 CB :: 33.294 CG1 :: 21.201 CG2 :: 20.623 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 :: 7.733 HA :: 4.088 HB :: 2.019 HG11 :: 0.935 HG12 :: 0.935 HG13 :: 0.935 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 :: 121.882 Ave N Shift Values>> N :: 121.02(4.96) 1.G25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.09 L 0.07 R 0.01 C Shift Assignments>> C :: 175.162 CA :: 45.714 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.590 HA2 :: 4.042 HA3 :: 3.978 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 113.274 Ave N Shift Values>> N :: 109.91(4.29) 1.S26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> C :: 175.165 CA :: 58.733 CB :: 63.600 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> HA :: 4.467 HB2 :: 3.995 HB3 :: 3.891 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.R27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.42 C 0.38 G 0.1 K 0.08 C Shift Assignments>> C :: 176.669 CA :: 57.161 CB :: 31.042 CG :: 27.189 CD :: 43.645 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 :: 8.037 HA :: 4.302 HB2 :: 1.989 HB3 :: 1.880 HG2 :: 1.856 HG3 :: 1.720 HD2 :: 3.202 HD3 :: 3.272 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 :: 121.337 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.G28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.27 G 0.27 L 0.26 C 0.1 D 0.03 F 0.03 K 0.01 C Shift Assignments>> C :: 173.720 CA :: 44.067 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.214 HA2 :: 4.110 HA3 :: 3.983 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.650 Ave N Shift Values>> N :: 109.91(4.29) 1.L29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.43 C 0.32 R 0.17 G 0.06 C Shift Assignments>> C :: 179.796 CA :: 57.998 CB :: 43.148 CG :: 27.483 CD1 :: 24.642 CD2 :: 25.452 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 :: 8.772 HA :: 4.083 HB2 :: 1.816 HB3 :: 1.715 HG :: 1.677 HD11 :: 0.809 HD12 :: 0.809 HD13 :: 0.809 HD21 :: 0.812 HD22 :: 0.812 HD23 :: 0.812 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 :: 120.352 Ave N Shift Values>> N :: 121.98(4.07) 1.G30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.8 C 0.13 L 0.05 C Shift Assignments>> C :: 172.475 CA :: 46.525 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.879 HA2 :: 4.256 HA3 :: 3.842 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) 1.C31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.19 R 0.16 C 0.16 Q 0.14 E 0.11 M 0.11 K 0.08 C Shift Assignments>> C :: 173.347 CA :: 54.761 CB :: 30.447 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.251 HA :: 5.526 HB2 :: 3.206 HB3 :: 2.817 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 :: 111.536 Ave N Shift Values>> N :: 119.95(4.79) 1.S32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.176 CA :: 56.979 CB :: 65.050 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.643 HA :: 4.998 HB2 :: 3.904 HB3 :: 3.693 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 :: 118.122 Ave N Shift Values>> N :: 116.3(3.95) 1.I33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.62 I 0.27 G 0.06 A 0.03 C Shift Assignments>> C :: 175.944 CA :: 58.673 CB :: 42.481 CG1 :: 25.311 CG2 :: 19.021 CD1 :: 15.084 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 :: 8.687 HA :: 5.527 HB :: 1.807 HG12 :: 1.430 HG13 :: 1.037 HG21 :: 0.702 HG22 :: 0.702 HG23 :: 0.702 HD11 :: 0.660 HD12 :: 0.660 HD13 :: 0.660 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 :: 115.951 Ave N Shift Values>> N :: 121.6(4.72) 1.S34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.55 S 0.44 C Shift Assignments>> C :: 173.250 CA :: 57.282 CB :: 67.337 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 9.526 HA :: 4.865 HB2 :: 3.930 HB3 :: 3.692 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 :: 116.234 Ave N Shift Values>> N :: 116.3(3.95) 1.S35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.355 CA :: 58.657 CB :: 64.617 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.817 HA :: 5.606 HB2 :: 4.041 HB3 :: 3.910 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 :: 119.935 Ave N Shift Values>> N :: 116.3(3.95) 1.G36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.41 L 0.22 R 0.19 C 0.1 F 0.02 D 0.02 C Shift Assignments>> C :: 172.095 CA :: 44.400 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.771 HA2 :: 4.683 HA3 :: 4.210 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.P37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.65 C 0.33 G 0.01 C Shift Assignments>> C :: 176.934 CA :: 62.527 CB :: 32.631 CG :: 26.477 CD :: 48.903 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 :: 4.696 HB2 :: 2.403 HB3 :: 2.192 HG2 :: 2.014 HG3 :: 1.442 HD2 :: 3.665 HD3 :: 3.445 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.I38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.89 C 0.1 C Shift Assignments>> C :: 177.275 CA :: 64.296 CB :: 38.215 CG1 :: 28.190 CG2 :: 17.568 CD1 :: 13.559 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 :: 8.414 HA :: 3.843 HB :: 1.842 HG12 :: 1.505 HG13 :: 1.272 HG21 :: 0.969 HG22 :: 0.969 HG23 :: 0.969 HD11 :: 0.910 HD12 :: 0.910 HD13 :: 0.910 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 :: 117.729 Ave N Shift Values>> N :: 121.6(4.72) 1.Q39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 Q 0.24 K 0.24 R 0.13 E 0.05 M 0.02 C Shift Assignments>> C :: 176.219 CA :: 57.105 CB :: 27.648 CG :: 33.413 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 :: 8.397 HA :: 4.257 HB2 :: 2.055 HB3 :: 2.055 HG2 :: 2.480 HG3 :: 2.351 HE21 :: 7.601 HE22 :: 6.886 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 :: 115.646 NE2 :: 111.591 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.K40 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.44 C 0.32 R 0.18 M 0.02 G 0.01 C Shift Assignments>> C :: 168.909(A) CA :: 54.443 CB :: 32.947 CG :: 25.250 CD :: 29.153 CE :: 42.152 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 :: 7.787 HA :: 4.485 HB2 :: 1.702 HB3 :: 1.381 HG2 :: 1.452 HG3 :: 1.360 HD2 :: 1.608 HD3 :: 1.556 HE2 :: 2.956 HE3 :: 2.900 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 :: 123.632 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.P41 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 :: 177.681 CA :: 62.874 CB :: 33.034 CG :: 27.275 CD :: 49.311 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 :: 4.441 HB2 :: 2.191 HB3 :: 1.976 HG2 :: 1.980 HG3 :: 1.980 HD2 :: 3.548 HD3 :: 3.436 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.G42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.3 L 0.27 G 0.21 C 0.1 D 0.03 F 0.03 K 0.01 C Shift Assignments>> C :: 171.507 CA :: 43.915 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.788 HA2 :: 4.285 HA3 :: 3.716 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.218 Ave N Shift Values>> N :: 109.91(4.29) 1.I43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.84 A 0.09 I 0.06 C Shift Assignments>> C :: 174.202 CA :: 57.571 CB :: 36.565 CG1 :: 25.691 CG2 :: 19.128 CD1 :: 9.019 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 :: 8.543 HA :: 4.741 HB :: 2.300 HG12 :: 1.787 HG13 :: 1.162 HG21 :: 0.890 HG22 :: 0.890 HG23 :: 0.890 HD11 :: 0.639 HD12 :: 0.639 HD13 :: 0.639 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 :: 120.068 Ave N Shift Values>> N :: 121.6(4.72) 1.F44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.44 C 0.3 G 0.25 C Shift Assignments>> C :: 175.505 CA :: 55.537 CB :: 43.737 CD1 :: 131.398 CD2 :: 131.398 CE1 :: 130.668 CE2 :: 130.668 CZ :: 130.991 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 :: 9.024 HA :: 5.412 HB2 :: 2.813 HB3 :: 2.721 HD1 :: 6.999 HD2 :: 6.999 HE1 :: 7.071 HE2 :: 7.071 HZ :: 6.981 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 :: 123.505 Ave N Shift Values>> N :: 120.69(4.18) 1.I45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.67 C 0.32 HN Overlap>> 1.T92 1.T92 C Shift Assignments>> C :: 175.183 CA :: 61.578 CB :: 36.796 CG1 :: 27.964 CG2 :: 18.649 CD1 :: 13.957 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 :: 9.011 HA :: 4.323 HB :: 2.093 HG12 :: 1.600 HG13 :: 1.069 HG21 :: 0.640 HG22 :: 0.640 HG23 :: 0.640 HD11 :: 0.805 HD12 :: 0.805 HD13 :: 0.805 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 :: 121.394 Ave N Shift Values>> N :: 121.6(4.72) 1.S46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.97 T 0.02 C Shift Assignments>> C :: 174.145 CA :: 57.367 CB :: 65.568 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.957 HA :: 3.715 HB2 :: 3.163 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 :: 123.206 Ave N Shift Values>> N :: 116.3(3.95) 1.H47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.67 H 0.32 C Shift Assignments>> C :: 172.961 CA :: 59.035 CB :: 33.168 CD2 :: 119.919 CE1 :: 138.102 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 :: 7.270 HA :: 4.180 HB2 :: 3.236 HB3 :: 2.600 HD2 :: 6.923 HE1 :: 7.632 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 :: 120.120 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.V48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.62 C 0.37 C Shift Assignments>> C :: 174.781 CA :: 61.720 CB :: 35.016 CG1 :: 20.483 CG2 :: 21.375 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 :: 7.071 HA :: 4.145 HB :: 1.588 HG11 :: 0.590 HG12 :: 0.590 HG13 :: 0.590 HG21 :: 0.511 HG22 :: 0.511 HG23 :: 0.511 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 :: 124.747 Ave N Shift Values>> N :: 121.02(4.96) 1.K49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.41 C 0.32 R 0.2 M 0.04 G 0.01 C Shift Assignments>> C :: 174.786 CA :: 54.581 CB :: 33.003 CG :: 25.075 CD :: 29.774 CE :: 42.143 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 :: 8.701 HA :: 4.432 HB2 :: 1.811 HB3 :: 1.811 HG2 :: 1.621 HG3 :: 1.570 HD2 :: 1.741 HD3 :: 1.741 HE2 :: 3.035 HE3 :: 3.035 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 :: 128.734 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.P50 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 :: 178.106 CA :: 63.856 CB :: 31.600 CG :: 27.822 CD :: 51.302 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 :: 4.328 HB2 :: 2.319 HB3 :: 1.897 HG2 :: 2.168 HG3 :: 2.041 HD2 :: 3.749 HD3 :: 4.123 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.G51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.09 L 0.07 R 0.01 C Shift Assignments>> C :: 173.723 CA :: 45.742 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.034 HA2 :: 4.081 HA3 :: 3.824 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 111.820 Ave N Shift Values>> N :: 109.91(4.29) 1.S52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.56 S 0.43 HN Overlap>> 1.S87 1.S87 C Shift Assignments>> C :: 175.190 CA :: 57.561 CB :: 67.307 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.538 HA :: 4.524 HB2 :: 4.489 HB3 :: 3.899 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 :: 113.696 Ave N Shift Values>> N :: 116.3(3.95) 1.L53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.46 C 0.33 R 0.16 G 0.01 K 0.01 C Shift Assignments>> C :: 179.274 CA :: 57.979 CB :: 42.160 CG :: 27.571 CD1 :: 25.787 CD2 :: 24.100 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 :: 8.884 HA :: 4.165 HB2 :: 1.762 HB3 :: 1.578 HG :: 1.664 HD11 :: 0.949 HD12 :: 0.949 HD13 :: 0.949 HD21 :: 0.957 HD22 :: 0.957 HD23 :: 0.957 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 :: 121.077 Ave N Shift Values>> N :: 121.98(4.07) 1.S54 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 :: 174.855 CA :: 63.261 CB :: 63.352 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.919 HA :: 3.907 HB2 :: 3.750 HB3 :: 3.522 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 :: 111.774 Ave N Shift Values>> N :: 116.3(3.95) 1.A55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.49 A 0.44 C 0.02 I 0.02 C Shift Assignments>> C :: 181.594 CA :: 54.651 CB :: 18.096 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.395 HA :: 4.075 HB1 :: 1.476 HB2 :: 1.476 HB3 :: 1.476 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 124.600 Ave N Shift Values>> N :: 123.23(3.7) 1.E56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.34 C 0.34 I 0.2 K 0.04 M 0.03 Q 0.01 C Shift Assignments>> C :: 178.898 CA :: 59.495 CB :: 29.982 CG :: 36.540 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 :: 8.207 HA :: 4.004 HB2 :: 2.260 HB3 :: 2.202 HG2 :: 2.400 HG3 :: 2.231 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 :: 120.184 Ave N Shift Values>> N :: 120.68(3.68) 1.V57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.64 C 0.35 C Shift Assignments>> C :: 176.309 CA :: 61.446 CB :: 31.314 CG1 :: 21.057 CG2 :: 19.703 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 :: 7.521 HA :: 4.477 HB :: 2.486 HG11 :: 1.052 HG12 :: 1.052 HG13 :: 1.052 HG21 :: 0.974 HG22 :: 0.974 HG23 :: 0.974 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 :: 108.766 Ave N Shift Values>> N :: 121.02(4.96) 1.G58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 C 0.1 L 0.06 R 0.01 C Shift Assignments>> C :: 175.539 CA :: 46.013 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.620 HA2 :: 4.112 HA3 :: 3.752 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.956 Ave N Shift Values>> N :: 109.91(4.29) 1.L59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.62 C 0.33 A 0.01 R 0.01 C Shift Assignments>> C :: 175.120 CA :: 55.757 CB :: 41.084 CG :: 26.690 CD1 :: 24.492 CD2 :: 23.208 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 :: 7.749 HA :: 4.211 HB2 :: 1.527 HB3 :: 1.120 HG :: 1.656 HD11 :: 0.682 HD12 :: 0.682 HD13 :: 0.682 HD21 :: 0.755 HD22 :: 0.755 HD23 :: 0.755 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 :: 120.243 Ave N Shift Values>> N :: 121.98(4.07) 1.E60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.81 M 0.12 E 0.05 HN Overlap>> 1.N14 1.N14 C Shift Assignments>> C :: 175.399 CA :: 54.434 CB :: 34.517 CG :: 36.578 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 :: 8.518 HA :: 4.516 HB2 :: 1.901 HB3 :: 1.784 HG2 :: 2.290 HG3 :: 2.097 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 :: 119.738 Ave N Shift Values>> N :: 120.68(3.68) 1.I61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.85 C 0.14 C Shift Assignments>> C :: 177.966 CA :: 63.627 CB :: 38.010 CG1 :: 28.576 CG2 :: 17.413 CD1 :: 14.418 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 :: 8.368 HA :: 3.274 HB :: 1.522 HG12 :: 1.508 HG13 :: 0.485 HG21 :: 0.642 HG22 :: 0.642 HG23 :: 0.642 HD11 :: 0.934 HD12 :: 0.934 HD13 :: 0.934 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 :: 120.119 Ave N Shift Values>> N :: 121.6(4.72) 1.G62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.46 L 0.2 R 0.16 C 0.1 F 0.02 D 0.01 C Shift Assignments>> C :: 173.695 CA :: 44.509 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.594 HA2 :: 4.282 HA3 :: 3.359 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 115.902 Ave N Shift Values>> N :: 109.91(4.29) 1.D63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.2 L 0.2 D 0.17 F 0.16 C 0.14 R 0.05 N 0.03 I 0.01 C Shift Assignments>> C :: 174.913 CA :: 56.217 CB :: 41.183 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 :: 8.300 HA :: 4.830 HB2 :: 2.894 HB3 :: 2.346 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 :: 123.621 Ave N Shift Values>> N :: 120.73(4.2) 1.Q64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.41 C 0.31 Q 0.13 K 0.09 R 0.02 E 0.01 C Shift Assignments>> C :: 176.215 CA :: 53.980 CB :: 31.313 CG :: 32.377 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 :: 8.641 HA :: 4.682 HB2 :: 2.001 HB3 :: 1.927 HG2 :: 1.636 HG3 :: 1.378 HE21 :: 7.351 HE22 :: 6.459 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 :: 123.139 NE2 :: 107.468 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.I65 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 :: 175.298 CA :: 61.477 CB :: 38.389 CG1 :: 26.746 CG2 :: 19.609 CD1 :: 13.172 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 :: 8.598 HA :: 4.148 HB :: 1.502 HG12 :: 1.452 HG13 :: 0.589 HG21 :: 0.197 HG22 :: 0.197 HG23 :: 0.197 HD11 :: 0.615 HD12 :: 0.615 HD13 :: 0.615 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 :: 126.205 Ave N Shift Values>> N :: 121.6(4.72) 1.V66 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 :: 176.794 CA :: 62.566 CB :: 32.698 CG1 :: 22.047 CG2 :: 19.441 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 :: 8.621 HA :: 4.360 HB :: 2.150 HG11 :: 0.781 HG12 :: 0.781 HG13 :: 0.781 HG21 :: 0.643 HG22 :: 0.643 HG23 :: 0.643 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 :: 120.839 Ave N Shift Values>> N :: 121.02(4.96) 1.E67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.68 M 0.15 E 0.14 C Shift Assignments>> C :: 174.039 CA :: 56.261 CB :: 33.788 CG :: 36.791 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 :: 7.400 HA :: 5.043 HB2 :: 2.107 HB3 :: 1.728 HG2 :: 1.958 HG3 :: 1.819 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 :: 123.050 Ave N Shift Values>> N :: 120.68(3.68) 1.V68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 V 0.47 C Shift Assignments>> C :: 175.429 CA :: 61.084 CB :: 34.956 CG1 :: 23.272 CG2 :: 21.778 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 :: 7.966 HA :: 4.678 HB :: 1.662 HG11 :: 0.088 HG12 :: 0.088 HG13 :: 0.088 HG21 :: 0.603 HG22 :: 0.603 HG23 :: 0.603 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 :: 123.016 Ave N Shift Values>> N :: 121.02(4.96) 1.N69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 E 0.17 N 0.17 M 0.14 K 0.06 Q 0.03 F 0.02 D 0.01 C Shift Assignments>> C :: 175.162 CA :: 54.064 CB :: 35.987 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 :: 9.041 HA :: 4.475 HB2 :: 3.210 HB3 :: 2.866 HD21 :: 7.954 HD22 :: 7.381 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 :: 125.113 ND2 :: 109.745 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.G70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.08 L 0.08 R 0.02 C Shift Assignments>> C :: 173.871 CA :: 45.528 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.576 HA2 :: 4.103 HA3 :: 3.635 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 103.277 Ave N Shift Values>> N :: 109.91(4.29) 1.V71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.74 C 0.25 C Shift Assignments>> C :: 175.240 CA :: 62.323 CB :: 32.465 CG1 :: 21.457 CG2 :: 21.131 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 :: 8.371 HA :: 4.066 HB :: 2.567 HG11 :: 1.029 HG12 :: 1.029 HG13 :: 1.029 HG21 :: 1.021 HG22 :: 1.021 HG23 :: 1.021 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 :: 123.772 Ave N Shift Values>> N :: 121.02(4.96) 1.D72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.24 L 0.22 K 0.17 C 0.11 F 0.1 N 0.06 R 0.05 C Shift Assignments>> C :: 177.630 CA :: 54.939 CB :: 41.349 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 :: 8.653 HA :: 4.651 HB2 :: 2.872 HB3 :: 2.872 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 :: 127.800 Ave N Shift Values>> N :: 120.73(4.2) 1.F73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.55 C 0.44 C Shift Assignments>> C :: 177.728 CA :: 57.701 CB :: 39.055 CD1 :: 130.355 CD2 :: 130.355 CE1 :: 130.422 CE2 :: 130.422 CZ :: 129.282 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 :: 8.570 HA :: 4.617 HB2 :: 3.200 HB3 :: 2.707 HD1 :: 7.112 HD2 :: 7.112 HE1 :: 6.972 HE2 :: 6.972 HZ :: 7.042 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 :: 130.045 Ave N Shift Values>> N :: 120.69(4.18) 1.S74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.637 CA :: 62.773 CB :: 62.797 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 9.104 HA :: 4.131 HB2 :: 3.928 HB3 :: 3.890 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 :: 119.140 Ave N Shift Values>> N :: 116.3(3.95) 1.N75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.46 D 0.26 C 0.14 F 0.05 L 0.05 C Shift Assignments>> C :: 174.228 CA :: 52.408 CB :: 39.411 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 :: 8.140 HA :: 4.905 HB2 :: 2.842 HB3 :: 2.549 HD21 :: 7.551 HD22 :: 6.800 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 :: 117.463 ND2 :: 112.667 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.L76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.54 G 0.23 C 0.19 R 0.01 C Shift Assignments>> C :: 175.948 CA :: 54.240 CB :: 44.119 CG :: 26.316 CD1 :: 24.148 CD2 :: 24.354 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 :: 6.827 HA :: 4.347 HB2 :: 1.300 HB3 :: 1.246 HG :: 1.587 HD11 :: 0.278 HD12 :: 0.278 HD13 :: 0.278 HD21 :: 0.431 HD22 :: 0.431 HD23 :: 0.431 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 :: 120.726 Ave N Shift Values>> N :: 121.98(4.07) 1.D77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.27 D 0.25 R 0.12 K 0.11 C 0.11 N 0.05 F 0.04 G 0.01 HN Overlap>> 1.R108 1.E16 1.R108 1.E16 C Shift Assignments>> C :: 176.232 CA :: 53.261 CB :: 42.361 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 :: 8.314 HA :: 4.576 HB2 :: 2.895 HB3 :: 2.636 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 :: 121.738 Ave N Shift Values>> N :: 120.73(4.2) 1.H78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.68 H 0.31 C Shift Assignments>> C :: 176.099 CA :: 61.544 CB :: 31.355 CD2 :: 117.511 CE1 :: 138.352 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 :: 8.536 HA :: 3.782 HB2 :: 3.252 HB3 :: 3.027 HD2 :: 6.722 HE1 :: 7.726 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 :: 121.374 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.K79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.41 C 0.37 R 0.18 M 0.02 HN Overlap>> 1.V82 1.G114 1.V82 1.G114 C Shift Assignments>> C :: 179.308 CA :: 59.601 CB :: 31.854 CG :: 24.842 CD :: 29.251 CE :: 41.945 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 :: 8.069 HA :: 3.814 HB2 :: 1.888 HB3 :: 1.794 HG2 :: 1.411 HG3 :: 1.357 HD2 :: 1.695 HD3 :: 1.695 HE2 :: 3.017 HE3 :: 3.017 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 :: 116.885 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.E80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.36 C 0.34 I 0.12 K 0.08 M 0.04 Q 0.03 C Shift Assignments>> C :: 178.582 CA :: 58.281 CB :: 29.697 CG :: 36.343 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 :: 7.687 HA :: 4.127 HB2 :: 2.040 HB3 :: 1.865 HG2 :: 2.345 HG3 :: 2.266 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 :: 118.994 Ave N Shift Values>> N :: 120.68(3.68) 1.A81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.5 A 0.4 C 0.03 I 0.02 V 0.01 C Shift Assignments>> C :: 179.135 CA :: 55.061 CB :: 18.789 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.013 HA :: 3.383 HB1 :: 0.910 HB2 :: 0.910 HB3 :: 0.910 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 122.630 Ave N Shift Values>> N :: 123.23(3.7) 1.V82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.95 C 0.04 HN Overlap>> 1.K79 1.K79 1.G114 1.G114 C Shift Assignments>> C :: 178.232 CA :: 66.750 CB :: 31.656 CG1 :: 23.130 CG2 :: 21.439 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 :: 8.092 HA :: 3.387 HB :: 1.989 HG11 :: 0.804 HG12 :: 0.804 HG13 :: 0.804 HG21 :: 0.893 HG22 :: 0.893 HG23 :: 0.893 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 :: 116.911 Ave N Shift Values>> N :: 121.02(4.96) 1.N83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 F 0.19 E 0.14 N 0.13 D 0.07 I 0.06 M 0.03 L 0.02 C Shift Assignments>> C :: 178.939 CA :: 56.243 CB :: 37.980 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 :: 7.462 HA :: 4.395 HB2 :: 2.917 HB3 :: 2.848 HD21 :: 7.672 HD22 :: 6.783 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 :: 117.315 ND2 :: 112.373 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.V84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.96 C 0.03 C Shift Assignments>> C :: 179.695 CA :: 66.867 CB :: 31.775 CG1 :: 22.942 CG2 :: 21.197 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 :: 8.279 HA :: 3.681 HB :: 2.320 HG11 :: 1.151 HG12 :: 1.151 HG13 :: 1.151 HG21 :: 1.036 HG22 :: 1.036 HG23 :: 1.036 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 :: 121.952 Ave N Shift Values>> N :: 121.02(4.96) 1.L85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.52 C 0.35 R 0.11 C Shift Assignments>> C :: 177.214 CA :: 57.924 CB :: 41.725 CG :: 27.350 CD1 :: 25.720 CD2 :: 23.871 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 :: 7.913 HA :: 3.995 HB2 :: 1.980 HB3 :: 1.483 HG :: 1.908 HD11 :: 0.794 HD12 :: 0.794 HD13 :: 0.794 HD21 :: 0.748 HD22 :: 0.748 HD23 :: 0.748 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 :: 119.382 Ave N Shift Values>> N :: 121.98(4.07) 1.K86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.37 C 0.37 R 0.2 M 0.03 C Shift Assignments>> C :: 178.077 CA :: 56.784 CB :: 33.102 CG :: 24.960 CD :: 29.583 CE :: 42.137 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 :: 7.681 HA :: 4.472 HB2 :: 1.949 HB3 :: 1.889 HG2 :: 1.562 HG3 :: 1.562 HD2 :: 1.668 HD3 :: 1.668 HE2 :: 2.982 HE3 :: 2.982 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 :: 114.150 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.S87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.98 T 0.01 HN Overlap>> 1.S52 1.S52 C Shift Assignments>> C :: 173.964 CA :: 60.284 CB :: 64.471 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.647 HA :: 4.389 HB2 :: 4.114 HB3 :: 4.056 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 :: 113.720 Ave N Shift Values>> N :: 116.3(3.95) 1.S88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.355 CA :: 57.508 CB :: 64.839 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.208 HA :: 4.711 HB2 :: 3.791 HB3 :: 3.531 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 :: 114.434 Ave N Shift Values>> N :: 116.3(3.95) 1.R89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.42 C 0.36 K 0.14 G 0.05 C Shift Assignments>> C :: 175.148 CA :: 56.867 CB :: 30.385 CG :: 27.571 CD :: 43.213 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 :: 8.652 HA :: 4.365 HB2 :: 2.118 HB3 :: 1.807 HG2 :: 1.785 HG3 :: 1.687 HD2 :: 3.221 HD3 :: 3.221 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.S90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.267 CA :: 56.993 CB :: 64.690 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.921 HA :: 4.878 HB2 :: 3.889 HB3 :: 3.774 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 :: 113.739 Ave N Shift Values>> N :: 116.3(3.95) 1.L91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.48 C 0.31 L 0.17 R 0.01 C Shift Assignments>> C :: 174.626 CA :: 54.035 CB :: 46.136 CG :: 26.622 CD1 :: 27.395 CD2 :: 24.642 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 :: 8.908 HA :: 4.887 HB2 :: 1.641 HB3 :: 1.017 HG :: 1.391 HD11 :: 0.879 HD12 :: 0.879 HD13 :: 0.879 HD21 :: 0.807 HD22 :: 0.807 HD23 :: 0.807 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 :: 124.683 Ave N Shift Values>> N :: 121.98(4.07) 1.T92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.93 C 0.05 HN Overlap>> 1.I45 1.I45 C Shift Assignments>> C :: 174.553 CA :: 62.276 CB :: 68.935 CG2 :: 21.431 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 :: 8.952 HA :: 4.860 HB :: 4.162 HG21 :: 1.114 HG22 :: 1.114 HG23 :: 1.114 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 :: 121.435 Ave N Shift Values>> N :: 115.7(5.05) 1.I93 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 :: 174.524 CA :: 60.522 CB :: 40.750 CG1 :: 27.341 CG2 :: 18.171 CD1 :: 13.177 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 :: 9.180 HA :: 4.531 HB :: 1.655 HG12 :: 1.428 HG13 :: 0.685 HG21 :: 0.678 HG22 :: 0.678 HG23 :: 0.678 HD11 :: 0.574 HD12 :: 0.574 HD13 :: 0.574 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 :: 128.410 Ave N Shift Values>> N :: 121.6(4.72) 1.S94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.111 CA :: 57.614 CB :: 63.814 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.955 HA :: 5.298 HB2 :: 3.742 HB3 :: 3.660 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 :: 123.348 Ave N Shift Values>> N :: 116.3(3.95) 1.I95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.58 I 0.23 G 0.1 A 0.07 C Shift Assignments>> C :: 176.228 CA :: 57.907 CB :: 43.001 CG1 :: 26.690 CG2 :: 18.291 CD1 :: 14.498 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 :: 9.232 HA :: 5.565 HB :: 1.672 HG12 :: 1.317 HG13 :: 1.000 HG21 :: 0.730 HG22 :: 0.730 HG23 :: 0.730 HD11 :: 0.675 HD12 :: 0.675 HD13 :: 0.675 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 :: 122.645 Ave N Shift Values>> N :: 121.6(4.72) 1.V96 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 :: 176.632 CA :: 62.671 CB :: 32.204 CG1 :: 22.143 CG2 :: 21.182 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 :: 8.895 HA :: 4.292 HB :: 1.970 HG11 :: 0.949 HG12 :: 0.949 HG13 :: 0.949 HG21 :: 0.854 HG22 :: 0.854 HG23 :: 0.854 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 :: 123.051 Ave N Shift Values>> N :: 121.02(4.96) 1.A97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.67 M 0.29 C 0.02 C Shift Assignments>> C :: 178.114 CA :: 53.193 CB :: 18.323 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.032 HA :: 4.150 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 :: 132.454 Ave N Shift Values>> N :: 123.23(3.7) 1.A98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.54 M 0.42 C 0.02 I 0.01 C Shift Assignments>> C :: 178.054 CA :: 53.740 CB :: 17.605 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.736 HA :: 4.175 HB1 :: 1.492 HB2 :: 1.492 HB3 :: 1.492 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.395 Ave N Shift Values>> N :: 123.23(3.7) 1.A99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.44 A 0.32 L 0.08 C 0.07 V 0.03 T 0.02 C Shift Assignments>> C :: 178.469 CA :: 55.234 CB :: 20.380 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.264 HA :: 4.281 HB1 :: 1.695 HB2 :: 1.695 HB3 :: 1.695 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 122.659 Ave N Shift Values>> N :: 123.23(3.7) 1.G100 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 L 0.08 C 0.08 R 0.02 C Shift Assignments>> C :: 175.344 CA :: 45.461 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.356 HA2 :: 4.381 HA3 :: 3.162 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 103.893 Ave N Shift Values>> N :: 109.91(4.29) 1.R101 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.41 C 0.37 G 0.15 K 0.05 C Shift Assignments>> C :: 177.452 CA :: 60.688 CB :: 30.505 CG :: 27.777 CD :: 43.611 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 :: 7.611 HA :: 3.859 HB2 :: 1.938 HB3 :: 1.894 HG2 :: 1.783 HG3 :: 1.700 HD2 :: 3.264 HD3 :: 3.264 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 :: 120.443 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.E102 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 E 0.29 K 0.13 I 0.12 Q 0.07 C Shift Assignments>> C :: 177.040 CA :: 57.981 CB :: 28.319 CG :: 35.964 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 :: 9.356 HA :: 4.183 HB2 :: 1.968 HB3 :: 1.968 HG2 :: 2.231 HG3 :: 2.036 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 :: 117.095 Ave N Shift Values>> N :: 120.68(3.68) 1.L103 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 C 0.35 A 0.08 C Shift Assignments>> C :: 177.255 CA :: 55.481 CB :: 40.741 CG :: 26.512 CD1 :: 24.492 CD2 :: 22.023 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 :: 7.323 HA :: 3.764 HB2 :: 0.953 HB3 :: 0.427 HG :: 1.004 HD11 :: 0.090 HD12 :: 0.090 HD13 :: 0.090 HD21 :: 0.474 HD22 :: 0.474 HD23 :: 0.474 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 :: 118.228 Ave N Shift Values>> N :: 121.98(4.07) 1.F104 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.61 C 0.38 C Shift Assignments>> C :: 175.098 CA :: 57.177 CB :: 40.906 CD1 :: 132.200 CD2 :: 132.200 CE1 :: 130.800 CE2 :: 130.800 CZ :: 128.433 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 :: 7.102 HA :: 4.724 HB2 :: 3.421 HB3 :: 2.459 HD1 :: 7.126 HD2 :: 7.126 HE1 :: 6.979 HE2 :: 6.979 HZ :: 6.874 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 :: 114.910 Ave N Shift Values>> N :: 120.69(4.18) 1.M105 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.45 C 0.38 A 0.15 C Shift Assignments>> C :: 176.118 CA :: 55.439 CB :: 33.160 CG :: 32.008 CE :: 17.110 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 :: 7.798 HA :: 4.624 HB2 :: 2.141 HB3 :: 1.972 HG2 :: 2.583 HG3 :: 2.553 HE1 :: 2.075 HE2 :: 2.075 HE3 :: 2.075 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 :: 119.723 Ave N Shift Values>> N :: 120.1(3.88) 1.T106 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.92 C 0.06 C Shift Assignments>> C :: 174.250 CA :: 61.886 CB :: 69.922 CG2 :: 21.532 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 :: 8.192 HA :: 4.357 HB :: 4.228 HG21 :: 1.177 HG22 :: 1.177 HG23 :: 1.177 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 :: 114.763 Ave N Shift Values>> N :: 115.7(5.05) 1.D107 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.29 L 0.2 K 0.13 C 0.12 N 0.1 F 0.09 R 0.03 C Shift Assignments>> C :: 176.273 CA :: 54.444 CB :: 41.088 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 :: 8.427 HA :: 4.602 HB2 :: 2.715 HB3 :: 2.667 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 :: 122.608 Ave N Shift Values>> N :: 120.73(4.2) 1.R108 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.45 C 0.36 K 0.1 G 0.07 HN Overlap>> 1.D77 1.D77 C Shift Assignments>> C :: 176.314 CA :: 55.943 CB :: 30.591 CG :: 27.058 CD :: 43.365 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 :: 8.332 HA :: 4.408 HB2 :: 1.923 HB3 :: 1.747 HG2 :: 1.644 HG3 :: 1.608 HD2 :: 3.195 HD3 :: 3.195 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 :: 121.757 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.S109 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.596 CA :: 58.712 CB :: 64.035 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.361 HA :: 4.461 HB2 :: 3.883 HB3 :: 3.883 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 :: 116.854 Ave N Shift Values>> N :: 116.3(3.95) 1.G110 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.55 L 0.17 R 0.12 C 0.1 F 0.01 D 0.01 C Shift Assignments>> C :: 171.824 CA :: 44.700 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.234 HA2 :: 4.154 HA3 :: 4.074 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.638 Ave N Shift Values>> N :: 109.91(4.29) 1.P111 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 :: 177.414 CA :: 63.250 CB :: 32.215 CG :: 27.218 CD :: 49.841 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 :: 2.285 HB3 :: 1.968 HG2 :: 2.009 HG3 :: 2.009 HD2 :: 3.614 HD3 :: 3.614 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.S112 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.673 CA :: 58.398 CB :: 63.826 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.515 HA :: 4.499 HB2 :: 3.920 HB3 :: 3.920 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 :: 116.383 Ave N Shift Values>> N :: 116.3(3.95) 1.S113 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.923 CA :: 58.539 CB :: 64.093 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.319 HA :: 4.482 HB2 :: 3.912 HB3 :: 3.912 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 :: 117.795 Ave N Shift Values>> N :: 116.3(3.95) 1.G114 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 C 0.11 L 0.05 HN Overlap>> 1.K79 1.V82 1.K79 1.V82 C Shift Assignments>> C :: 178.969 CA :: 46.242 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.040 HA2 :: 3.770 HA3 :: 3.770 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 116.841 Ave N Shift Values>> N :: 109.91(4.29) ########################################################################### Overall Results: #Consistent: 113 #Clerical: 0 #Suspicious: 0 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 110 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 4 Shift Relative Order (SRO) Results: #Consistent: 114 #Suspicious: 0 C Shift Results: #Consistent: 462 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 1 H Shift Results: #Consistent: 738 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 107 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K40 C = 168.909(A), Expected = 176.46, Std = 2.0500, ChiSquare = 2.3013e-04