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 0.8 C 0.08 L 0.07 R 0.02 C Shift Assignments>> C :: 174.331 CA :: 45.590 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> HA2 :: 3.952 HA3 :: 3.952 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) 1.L8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.6 C 0.29 R 0.07 G 0.01 A 0.01 HN Overlap>> 1.V69 1.V69 C Shift Assignments>> C :: 177.614 CA :: 55.507 CB :: 42.261 CG :: 27.002 CD1 :: 24.911 CD2 :: 23.645 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 :: 8.021 HA :: 4.291 HB2 :: 1.573 HB3 :: 1.633 HG :: 1.579 HD11 :: 0.912 HD12 :: 0.912 HD13 :: 0.912 HD21 :: 0.858 HD22 :: 0.858 HD23 :: 0.858 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 :: 121.479 Ave N Shift Values>> N :: 121.98(4.07) 1.L9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.61 C 0.29 R 0.05 A 0.01 G 0.01 HN Overlap>> 1.R13 1.R13 C Shift Assignments>> C :: 177.467 CA :: 55.432 CB :: 42.148 CG :: 27.002 CD1 :: 24.710 CD2 :: 23.444 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 :: 8.153 HA :: 4.289 HB2 :: 1.569 HB3 :: 1.653 HG :: 1.606 HD11 :: 0.914 HD12 :: 0.914 HD13 :: 0.914 HD21 :: 0.855 HD22 :: 0.855 HD23 :: 0.855 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 122.140 Ave N Shift Values>> N :: 121.98(4.07) 1.E10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.41 C 0.38 K 0.08 I 0.06 Q 0.04 C Shift Assignments>> C :: 176.628 CA :: 56.853 CB :: 30.249 CG :: 36.295 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 :: 8.216 HA :: 4.236 HB2 :: 1.940 HB3 :: 1.988 HG2 :: 2.178 HG3 :: 2.242 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 :: 121.865 Ave N Shift Values>> N :: 120.68(3.68) 1.I11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.72 C 0.27 C Shift Assignments>> C :: 176.631 CA :: 61.626 CB :: 38.448 CG1 :: 27.654 CG2 :: 17.627 CD1 :: 12.939 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 :: 8.099 HA :: 4.055 HB :: 1.853 HG12 :: 1.191 HG13 :: 1.479 HG21 :: 0.880 HG22 :: 0.880 HG23 :: 0.880 HD11 :: 0.844 HD12 :: 0.844 HD13 :: 0.844 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 :: 122.356 Ave N Shift Values>> N :: 121.6(4.72) 1.K12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.42 C 0.39 R 0.17 C Shift Assignments>> C :: 176.728 CA :: 56.351 CB :: 32.929 CG :: 24.911 CD :: 29.131 CE :: 42.002 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 :: 8.299 HA :: 4.285 HB2 :: 1.765 HB3 :: 1.801 HG2 :: 1.394 HG3 :: 1.462 HD2 :: 1.661 HD3 :: 1.661 HE2 :: 2.975 HE3 :: 2.975 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 :: 124.834 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.R13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.43 C 0.36 K 0.13 G 0.06 HN Overlap>> 1.L9 1.D25 1.L9 1.D25 C Shift Assignments>> C :: 176.533 CA :: 56.358 CB :: 30.845 CG :: 27.249 CD :: 43.268 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 :: 8.263 HA :: 4.283 HB2 :: 1.833 HB3 :: 1.754 HG2 :: 1.638 HG3 :: 1.629 HD2 :: 3.157 HD3 :: 3.157 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 :: 122.141 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.K14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.4 C 0.39 R 0.19 G 0.01 C Shift Assignments>> C :: 177.217 CA :: 56.984 CB :: 33.051 CG :: 24.895 CD :: 29.214 CE :: 42.221 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 :: 8.372 HA :: 4.260 HB2 :: 1.807 HB3 :: 1.807 HG2 :: 1.407 HG3 :: 1.407 HD2 :: 1.657 HD3 :: 1.657 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 :: 122.796 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.G15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.74 L 0.1 C 0.08 R 0.04 C Shift Assignments>> C :: 173.820 CA :: 45.178 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> HA2 :: 3.935 HA3 :: 3.935 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) 1.A16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.95 C 0.03 L 0.01 C Shift Assignments>> C :: 177.810 CA :: 52.290 CB :: 19.425 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.085 HA :: 4.303 HB1 :: 1.365 HB2 :: 1.365 HB3 :: 1.365 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.684 Ave N Shift Values>> N :: 123.23(3.7) 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 0.2 G 0.01 C Shift Assignments>> C :: 176.702 CA :: 56.307 CB :: 32.961 CG :: 24.946 CD :: 29.222 CE :: 42.298 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 :: 8.355 HA :: 4.280 HB2 :: 1.762 HB3 :: 1.762 HG2 :: 1.432 HG3 :: 1.432 HD2 :: 1.664 HD3 :: 1.664 HE2 :: 2.976 HE3 :: 2.976 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 :: 120.940 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.R18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.16 H 0.15 C 0.14 W 0.14 E 0.14 Q 0.11 K 0.09 V 0.01 I 0.01 C Shift Assignments>> C :: 176.794 CA :: 56.375 CB :: 30.867 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 :: 8.435 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 :: 122.939 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.G19 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S20 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.Q21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.28 K 0.26 C 0.26 E 0.1 R 0.06 C Shift Assignments>> CA :: 56.102 CB :: 29.360 CG :: 33.562 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>> HA :: 4.272 HB2 :: 1.890 HB3 :: 1.968 HG2 :: 2.218 HG3 :: 2.218 HE21 :: 7.458 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>> NE2 :: 112.587 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.H22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> W 0.34 H 0.33 C 0.31 C Shift Assignments>> CA :: 56.535 CB :: 31.241 CD2 :: 119.882 CE1 :: 138.592 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>> HA :: 4.550 HB2 :: 2.936 HB3 :: 3.003 HD2 :: 6.895 HE1 :: 7.736 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) 1.Y23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> Y 0.56 C 0.43 C Shift Assignments>> C :: 174.749 CA :: 58.093 CB :: 38.837 CD1 :: 133.179 CD2 :: 133.179 CE1 :: 118.206 CE2 :: 118.206 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>> HA :: 4.533 HB2 :: 3.033 HB3 :: 2.916 HD1 :: 7.058 HD2 :: 7.058 HE1 :: 6.793 HE2 :: 6.793 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) 1.S24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> C :: 173.979 CA :: 58.343 CB :: 63.914 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> HA :: 4.404 HB2 :: 3.873 HB3 :: 3.873 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.D25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.3 L 0.19 C 0.12 N 0.12 K 0.12 Y 0.08 R 0.02 HN Overlap>> 1.R13 1.R13 C Shift Assignments>> C :: 176.050 CA :: 54.394 CB :: 40.942 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 :: 8.267 HA :: 4.585 HB2 :: 2.697 HB3 :: 2.697 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 :: 122.231 Ave N Shift Values>> N :: 120.73(4.2) 1.R26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 C 0.34 K 0.14 G 0.06 C Shift Assignments>> C :: 175.647 CA :: 55.384 CB :: 31.185 CG :: 27.249 CD :: 43.285 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 :: 8.231 HA :: 4.481 HB2 :: 1.758 HB3 :: 1.832 HG2 :: 1.618 HG3 :: 1.682 HD2 :: 3.166 HD3 :: 3.166 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 :: 119.722 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.T27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.68 C 0.3 C Shift Assignments>> C :: 172.792 CA :: 59.623 CB :: 72.177 CG2 :: 21.956 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 :: 7.970 HA :: 4.717 HB :: 3.737 HG21 :: 0.990 HG22 :: 0.990 HG23 :: 0.990 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 :: 113.263 Ave N Shift Values>> N :: 115.7(5.05) 1.C28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.18 W 0.16 V 0.12 R 0.12 E 0.11 H 0.07 K 0.07 I 0.06 Q 0.05 P 0.02 C Shift Assignments>> C :: 177.312 CA :: 59.727 CB :: 31.217 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.815 HA :: 4.085 HB2 :: 3.386 HB3 :: 2.693 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 :: 123.563 Ave N Shift Values>> N :: 119.95(4.79) 1.A29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.78 C 0.09 L 0.07 V 0.02 T 0.01 I 0.01 C Shift Assignments>> C :: 177.939 CA :: 54.452 CB :: 20.057 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.062 HA :: 4.183 HB1 :: 1.342 HB2 :: 1.342 HB3 :: 1.342 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 132.008 Ave N Shift Values>> N :: 123.23(3.7) 1.R30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.42 C 0.33 K 0.19 G 0.04 C Shift Assignments>> C :: 177.106 CA :: 55.507 CB :: 31.099 CG :: 27.443 CD :: 43.038 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 :: 9.355 HA :: 4.567 HB2 :: 2.607 HB3 :: 2.129 HG2 :: 1.759 HG3 :: 1.890 HD2 :: 3.081 HD3 :: 3.193 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 :: 116.246 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.C31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.22 V 0.15 K 0.14 W 0.12 R 0.1 E 0.08 Q 0.06 H 0.06 I 0.02 P 0.01 C Shift Assignments>> C :: 175.744 CA :: 59.249 CB :: 32.467 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.360 HA :: 4.940 HB2 :: 3.188 HB3 :: 2.546 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 :: 119.827 Ave N Shift Values>> N :: 119.95(4.79) 1.Q32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 K 0.22 Q 0.15 E 0.06 I 0.06 R 0.05 HN Overlap>> 1.T44 1.T44 C Shift Assignments>> C :: 174.816 CA :: 58.321 CB :: 26.243 CG :: 34.568 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 :: 7.831 HA :: 4.159 HB2 :: 2.366 HB3 :: 2.366 HG2 :: 2.248 HG3 :: 2.248 HE21 :: 7.271 HE22 :: 6.563 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 :: 115.395 NE2 :: 112.611 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.E33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.43 C 0.42 I 0.06 K 0.05 Q 0.02 C Shift Assignments>> C :: 176.677 CA :: 56.703 CB :: 30.573 CG :: 36.727 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 :: 8.475 HA :: 4.340 HB2 :: 2.154 HB3 :: 1.970 HG2 :: 2.394 HG3 :: 2.468 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 :: 121.033 Ave N Shift Values>> N :: 120.68(3.68) 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 :: 175.701 CA :: 59.241 CB :: 63.525 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.693 HA :: 4.368 HB2 :: 3.948 HB3 :: 3.834 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 :: 115.804 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>> L 0.49 C 0.25 R 0.19 G 0.03 A 0.01 C Shift Assignments>> C :: 177.870 CA :: 54.879 CB :: 42.672 CG :: 27.654 CD1 :: 26.015 CD2 :: 23.466 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 :: 8.471 HA :: 4.281 HB2 :: 1.545 HB3 :: 1.362 HG :: 1.463 HD11 :: 0.626 HD12 :: 0.626 HD13 :: 0.626 HD21 :: 0.632 HD22 :: 0.632 HD23 :: 0.632 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 :: 125.493 Ave N Shift Values>> N :: 121.98(4.07) 1.G36 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 C Shift Assignments>> C :: 174.420 CA :: 46.071 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.346 HA2 :: 3.771 HA3 :: 3.890 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.151 Ave N Shift Values>> N :: 109.91(4.29) 1.R37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.45 C 0.34 G 0.08 K 0.07 L 0.04 C Shift Assignments>> C :: 176.240 CA :: 55.752 CB :: 29.719 CG :: 27.232 CD :: 43.449 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 :: 8.567 HA :: 4.311 HB2 :: 1.654 HB3 :: 1.904 HG2 :: 1.532 HG3 :: 1.532 HD2 :: 3.137 HD3 :: 3.137 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 :: 122.767 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.L38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.6 C 0.26 R 0.07 G 0.03 A 0.01 C Shift Assignments>> C :: 176.831 CA :: 54.989 CB :: 42.636 CG :: 26.810 CD1 :: 25.132 CD2 :: 23.475 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 :: 7.824 HA :: 4.235 HB2 :: 1.590 HB3 :: 1.407 HG :: 1.645 HD11 :: 0.822 HD12 :: 0.822 HD13 :: 0.822 HD21 :: 0.795 HD22 :: 0.795 HD23 :: 0.795 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 122.466 Ave N Shift Values>> N :: 121.98(4.07) 1.S39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 177.371 CA :: 55.885 CB :: 63.736 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.461 HA :: 4.667 HB2 :: 3.896 HB3 :: 3.990 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 :: 116.846 Ave N Shift Values>> N :: 116.3(3.95) 1.P40 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>> CA :: 65.002 CB :: 32.296 CG :: 27.654 CD :: 51.092 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 :: 4.165 HB2 :: 1.975 HB3 :: 2.300 HG2 :: 1.944 HG3 :: 2.119 HD2 :: 3.907 HD3 :: 3.937 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.K41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.41 C 0.38 R 0.19 G 0.01 C Shift Assignments>> CA :: 59.094 CB :: 32.438 CG :: 25.122 CD :: 29.146 CE :: 42.153 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>> HA :: 4.123 HB2 :: 1.891 HB3 :: 1.891 HG2 :: 1.499 HG3 :: 1.448 HD2 :: 1.708 HD3 :: 1.708 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) 1.T42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> T 0.9 C 0.09 C Shift Assignments>> C :: 175.010 CA :: 62.143 CB :: 69.054 CG2 :: 22.479 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>> HA :: 4.595 HB :: 4.536 HG21 :: 1.241 HG22 :: 1.241 HG23 :: 1.241 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) 1.N43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.33 N 0.25 C 0.14 L 0.12 Y 0.09 K 0.03 C Shift Assignments>> C :: 172.478 CA :: 53.841 CB :: 40.146 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 :: 7.641 HA :: 5.351 HB2 :: 3.137 HB3 :: 2.397 HD21 :: 6.965 HD22 :: 8.277 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 :: 118.851 ND2 :: 118.872 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.T44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.94 C 0.05 HN Overlap>> 1.Q32 1.Q32 C Shift Assignments>> C :: 173.932 CA :: 62.345 CB :: 70.277 CG2 :: 20.901 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 :: 7.902 HA :: 4.821 HB :: 3.887 HG21 :: 0.907 HG22 :: 0.907 HG23 :: 0.907 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 :: 115.355 Ave N Shift Values>> N :: 115.7(5.05) 1.C45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.17 C 0.17 E 0.13 R 0.12 V 0.09 H 0.08 K 0.06 I 0.06 Q 0.06 P 0.01 C Shift Assignments>> C :: 176.801 CA :: 59.523 CB :: 30.948 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 9.207 HA :: 3.735 HB2 :: 2.968 HB3 :: 3.717 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 :: 130.754 Ave N Shift Values>> N :: 119.95(4.79) 1.R46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.36 C 0.3 K 0.2 L 0.08 G 0.03 C Shift Assignments>> C :: 176.966 CA :: 57.137 CB :: 29.237 CG :: 26.591 CD :: 42.956 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 :: 8.643 HA :: 4.133 HB2 :: 1.698 HB3 :: 1.748 HG2 :: 1.413 HG3 :: 1.596 HD2 :: 3.095 HD3 :: 3.095 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 :: 129.993 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.G47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 C 0.14 L 0.04 C Shift Assignments>> C :: 174.829 CA :: 46.648 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.416 HA2 :: 4.246 HA3 :: 4.002 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 113.071 Ave N Shift Values>> N :: 109.91(4.29) 1.C48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.2 C 0.2 R 0.12 W 0.11 H 0.1 Q 0.1 E 0.09 V 0.04 C Shift Assignments>> C :: 175.658 CA :: 57.124 CB :: 32.425 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.248 HA :: 4.727 HB2 :: 2.976 HB3 :: 2.508 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 :: 117.057 Ave N Shift Values>> N :: 119.95(4.79) 1.N49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 N 0.25 Y 0.19 E 0.11 D 0.08 I 0.02 L 0.02 C Shift Assignments>> C :: 174.016 CA :: 55.145 CB :: 37.813 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 :: 8.562 HA :: 4.293 HB2 :: 2.988 HB3 :: 2.685 HD21 :: 6.698 HD22 :: 7.385 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 :: 119.373 ND2 :: 112.390 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>> W 0.33 C 0.33 H 0.33 C Shift Assignments>> C :: 175.187 CA :: 55.943 CB :: 31.836 CD2 :: 121.052 CE1 :: 138.364 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 :: 7.963 HA :: 4.935 HB2 :: 3.462 HB3 :: 2.960 HD2 :: 7.002 HE1 :: 7.834 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 :: 117.053 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.L51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 C 0.26 R 0.12 G 0.03 C Shift Assignments>> C :: 176.646 CA :: 55.088 CB :: 42.636 CG :: 27.084 CD1 :: 25.132 CD2 :: 25.765 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 :: 8.842 HA :: 4.831 HB2 :: 1.454 HB3 :: 1.805 HG :: 1.671 HD11 :: 0.768 HD12 :: 0.768 HD13 :: 0.768 HD21 :: 0.875 HD22 :: 0.875 HD23 :: 0.875 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 :: 123.407 Ave N Shift Values>> N :: 121.98(4.07) 1.V52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.84 V 0.12 I 0.01 C Shift Assignments>> C :: 175.100 CA :: 59.263 CB :: 36.772 CG1 :: 23.233 CG2 :: 21.546 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 :: 8.450 HA :: 5.710 HB :: 2.180 HG11 :: 1.144 HG12 :: 1.144 HG13 :: 1.144 HG21 :: 1.085 HG22 :: 1.085 HG23 :: 1.085 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 :: 118.917 Ave N Shift Values>> N :: 121.02(4.96) 1.C53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.16 W 0.15 R 0.15 E 0.14 H 0.12 K 0.11 Q 0.08 V 0.04 I 0.02 C Shift Assignments>> C :: 176.382 CA :: 57.956 CB :: 31.255 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 9.625 HA :: 4.471 HB2 :: 3.404 HB3 :: 2.650 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.R54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.46 C 0.37 K 0.07 G 0.07 HN Overlap>> 1.S74 1.S74 C Shift Assignments>> C :: 177.421 CA :: 59.305 CB :: 30.043 CG :: 27.443 CD :: 43.285 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 :: 8.486 HA :: 3.386 HB2 :: 1.702 HB3 :: 1.702 HG2 :: 1.413 HG3 :: 1.572 HD2 :: 3.094 HD3 :: 3.094 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 :: 116.579 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.D55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.25 L 0.22 C 0.12 R 0.12 D 0.12 Y 0.1 I 0.01 N 0.01 C Shift Assignments>> C :: 177.471 CA :: 56.570 CB :: 41.813 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 :: 8.465 HA :: 4.633 HB2 :: 2.716 HB3 :: 2.763 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 :: 120.768 Ave N Shift Values>> N :: 120.73(4.2) 1.C56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.29 C 0.15 W 0.13 V 0.1 P 0.07 E 0.06 R 0.05 H 0.03 K 0.03 Q 0.03 C Shift Assignments>> C :: 173.901 CA :: 61.554 CB :: 29.554 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.489 HA :: 4.186 HB2 :: 3.256 HB3 :: 2.716 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 :: 121.352 Ave N Shift Values>> N :: 119.95(4.79) 1.R57 Overall: Anomalous Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Anomalous N Shifts: Consistent PRTL>> C 0.41 K 0.39 R 0.15 G 0.03 C Shift Assignments>> C :: 174.544 CA :: 55.281 CB :: 33.620 CG :: 25.275 CD :: 42.791 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 :: 7.006 HA :: 4.717 HB2 :: 1.507 HB3 :: 1.248 HG2 :: 1.527 HG3 :: 0.791 HD2 :: 2.135(S) HD3 :: 1.048(A) 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 :: 116.536 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) SRO Rule Breaks>> (HD3 > HB2 : 0.9950) (HD3 > HB3 : 0.9958) (HD3 > HG2 : 0.9974) 1.I58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.55 C 0.44 C Shift Assignments>> C :: 175.714 CA :: 59.442 CB :: 38.463 CG1 :: 26.810 CG2 :: 17.104 CD1 :: 11.385 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 :: 9.161 HA :: 4.360 HB :: 1.969 HG12 :: 1.215 HG13 :: 1.413 HG21 :: 0.873 HG22 :: 0.873 HG23 :: 0.873 HD11 :: 0.834 HD12 :: 0.834 HD13 :: 0.834 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 :: 122.404 Ave N Shift Values>> N :: 121.6(4.72) 1.Q59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.28 K 0.27 C 0.26 E 0.1 R 0.06 C Shift Assignments>> C :: 176.034 CA :: 55.929 CB :: 29.332 CG :: 33.581 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 :: 8.759 HA :: 4.537 HB2 :: 2.187 HB3 :: 1.970 HG2 :: 2.432 HG3 :: 2.432 HE21 :: 7.529 HE22 :: 6.659 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 :: 126.796 NE2 :: 111.681 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.E60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.47 E 0.43 K 0.03 I 0.02 Q 0.02 C Shift Assignments>> C :: 177.759 CA :: 55.344 CB :: 31.030 CG :: 36.716 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 :: 8.869 HA :: 4.649 HB2 :: 1.942 HB3 :: 2.163 HG2 :: 2.153 HG3 :: 2.324 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 124.744 Ave N Shift Values>> N :: 120.68(3.68) 1.S61 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.N62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.49 C 0.25 Y 0.08 D 0.08 E 0.06 L 0.01 C Shift Assignments>> C :: 176.049 CA :: 53.224 CB :: 37.496 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>> HA :: 4.623 HB2 :: 3.093 HB3 :: 2.918 HD21 :: 6.967 HD22 :: 7.668 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>> ND2 :: 112.587 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.G63 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 :: 175.147 CA :: 46.012 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.311 HA2 :: 4.310 HA3 :: 3.877 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 106.633 Ave N Shift Values>> N :: 109.91(4.29) 1.T64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.9 C 0.09 C Shift Assignments>> C :: 172.236 CA :: 61.237 CB :: 71.017 CG2 :: 21.323 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 :: 7.543 HA :: 4.651 HB :: 4.236 HG21 :: 1.124 HG22 :: 1.124 HG23 :: 1.124 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 :: 112.240 Ave N Shift Values>> N :: 115.7(5.05) 1.W65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.63 W 0.31 H 0.05 C Shift Assignments>> C :: 175.004 CA :: 55.458 CB :: 32.508 CD1 :: 128.997 CE3 :: 119.881 CZ2 :: 115.036 CZ3 :: 119.998 CH2 :: 123.086 Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 8.082 HA :: 5.416 HB2 :: 3.224 HB3 :: 3.080 HD1 :: 7.326 HE1 :: 10.418 HE3 :: 6.988 HZ2 :: 7.300 HZ3 :: 6.612 HH2 :: 6.750 Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 115.714 NE1 :: 131.098 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.R66 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.65 G 0.28 K 0.04 R 0.01 C Shift Assignments>> C :: 175.539 CA :: 54.968 CB :: 36.516(S) CG :: 28.235 CD :: 43.902 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 :: 8.522 HA :: 4.897 HB2 :: 1.772 HB3 :: 1.858 HG2 :: 1.605 HG3 :: 1.714 HD2 :: 2.822 HD3 :: 3.146 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 :: 117.953 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.C67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.22 K 0.18 Q 0.11 W 0.11 V 0.1 R 0.09 E 0.07 H 0.06 I 0.01 C Shift Assignments>> C :: 175.544 CA :: 58.536 CB :: 32.797 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 10.385 HA :: 5.468 HB2 :: 3.621 HB3 :: 3.273 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 :: 123.285 Ave N Shift Values>> N :: 119.95(4.79) 1.K68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 K 0.31 R 0.29 G 0.01 C Shift Assignments>> C :: 177.612 CA :: 59.305 CB :: 32.890 CG :: 25.966 CD :: 30.209 CE :: 42.133 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 :: 8.175 HA :: 4.003 HB2 :: 1.808 HB3 :: 1.868 HG2 :: 1.363 HG3 :: 1.282 HD2 :: 1.661 HD3 :: 1.718 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 :: 115.837 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.V69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.92 C 0.06 HN Overlap>> 1.L8 1.L8 C Shift Assignments>> C :: 178.078 CA :: 65.755 CB :: 32.718 CG1 :: 21.081 CG2 :: 23.223 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 :: 7.930 HA :: 3.877 HB :: 2.140 HG11 :: 0.912 HG12 :: 0.912 HG13 :: 0.912 HG21 :: 1.003 HG22 :: 1.003 HG23 :: 1.003 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 :: 121.426 Ave N Shift Values>> N :: 121.02(4.96) 1.C70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.34 P 0.28 V 0.21 C 0.09 W 0.04 C Shift Assignments>> C :: 176.632 CA :: 64.163 CB :: 29.742 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.335 HA :: 3.894 HB2 :: 2.952 HB3 :: 2.952 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 :: 124.293 Ave N Shift Values>> N :: 119.95(4.79) 1.S71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.618 CA :: 59.323 CB :: 63.947 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.002 HA :: 4.214 HB2 :: 3.764 HB3 :: 3.764 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 :: 112.117 Ave N Shift Values>> N :: 116.3(3.95) 1.G72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.67 L 0.13 C 0.09 R 0.07 C Shift Assignments>> C :: 171.753 CA :: 44.957 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.550 HA2 :: 4.147 HA3 :: 4.079 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.889 Ave N Shift Values>> N :: 109.91(4.29) 1.P73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.82 C 0.17 C Shift Assignments>> C :: 177.534 CA :: 63.314 CB :: 32.083 CG :: 27.166 CD :: 49.781 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 :: 4.483 HB2 :: 2.281 HB3 :: 1.970 HG2 :: 2.013 HG3 :: 2.013 HD2 :: 3.629 HD3 :: 3.629 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.S74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.R54 1.R54 C Shift Assignments>> C :: 174.755 CA :: 58.312 CB :: 63.880 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.527 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 :: 116.545 Ave N Shift Values>> N :: 116.3(3.95) 1.S75 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G76 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 74 #Clerical: 0 #Suspicious: 1 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 65 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 11 Shift Relative Order (SRO) Results: #Consistent: 75 #Suspicious: 1 C Shift Results: #Consistent: 267 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 H Shift Results: #Consistent: 410 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 1 N Shift Results: #Consistent: 61 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.R57 HD2 = 2.135(S), Expected = 3.13, Std = 0.2300, ChiSquare = 1.5178e-05 1.R57 HD3 = 1.048(A), Expected = 3.13, Std = 0.2200, ChiSquare = 2.9742e-21 1.R57 SRO Rule Break>> HD3 > HB2 : 0.994991652754591 1.R57 SRO Rule Break>> HD3 > HB3 : 0.995794785534062 1.R57 SRO Rule Break>> HD3 > HG2 : 0.997402597402597 1.R66 CB = 36.516(S), Expected = 30.66, Std = 1.7700, ChiSquare = 9.3806e-04