Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S5 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S6 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.78 L 0.08 C 0.07 R 0.03 C Shift Assignments>> C :: 174.115 CA :: 45.392 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> HA2 :: 3.975 HA3 :: 3.975 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 0.59 C 0.28 R 0.08 G 0.02 A 0.01 HN Overlap>> 1.T38 1.L41 1.T38 1.L41 C Shift Assignments>> C :: 177.426 CA :: 55.352 CB :: 42.478 CG :: 27.017 CD1 :: 25.043 CD2 :: 23.471 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 :: 8.037 HA :: 4.347 HB2 :: 1.609 HB3 :: 1.609 HG :: 1.603 HD11 :: 0.920 HD12 :: 0.920 HD13 :: 0.920 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 :: 121.686 Ave N Shift Values>> N :: 121.98(4.07) 1.K9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.4 C 0.37 R 0.21 G 0.01 C Shift Assignments>> CA :: 56.195 CB :: 32.820 CG :: 24.898 CD :: 28.994 CE :: 42.238 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 :: 8.309 HA :: 4.319 HB2 :: 1.788 HB3 :: 1.788 HE2 :: 3.005 HE3 :: 3.005 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 :: 122.335 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.R10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.44 C 0.37 K 0.09 G 0.07 C Shift Assignments>> C :: 175.845 CA :: 56.146 CB :: 31.005 CG :: 26.770 CD :: 43.416 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>> HA :: 4.306 HB2 :: 1.772 HB3 :: 1.711 HG2 :: 1.581 HG3 :: 1.581 HD2 :: 3.176 HD3 :: 3.176 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.D11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.23 L 0.22 K 0.16 C 0.1 F 0.08 Y 0.06 R 0.06 N 0.05 C Shift Assignments>> C :: 175.382 CA :: 54.612 CB :: 41.572 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 :: 8.293 HA :: 4.582 HB2 :: 2.658 HB3 :: 2.546 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 :: 120.563 Ave N Shift Values>> N :: 120.73(4.2) 1.F12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.45 C 0.29 Y 0.24 C Shift Assignments>> C :: 175.068 CA :: 58.990 CB :: 40.037 CD1 :: 131.906 CD2 :: 131.906 CE1 :: 131.648 CE2 :: 131.648 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 :: 7.961 HA :: 4.758 HB2 :: 3.121 HB3 :: 3.013 HD1 :: 7.215 HD2 :: 7.215 HE1 :: 7.354 HE2 :: 7.354 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 118.808 Ave N Shift Values>> N :: 120.69(4.18) 1.I13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.69 C 0.3 C Shift Assignments>> C :: 175.712 CA :: 60.976 CB :: 39.277 CG1 :: 27.460 CG2 :: 17.495 CD1 :: 12.919 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 :: 8.167 HA :: 4.167 HB :: 1.810 HG12 :: 1.444 HG13 :: 1.128 HG21 :: 0.856 HG22 :: 0.856 HG23 :: 0.856 HD11 :: 0.847 HD12 :: 0.847 HD13 :: 0.847 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 :: 122.190 Ave N Shift Values>> N :: 121.6(4.72) 1.I14 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 :: 176.116 CA :: 61.142 CB :: 38.438 CG1 :: 27.594 CG2 :: 17.541 CD1 :: 12.971 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 :: 8.287 HA :: 4.163 HB :: 1.841 HG12 :: 1.547 HG13 :: 1.188 HG21 :: 0.879 HG22 :: 0.879 HG23 :: 0.879 HD11 :: 0.905 HD12 :: 0.905 HD13 :: 0.905 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 :: 125.550 Ave N Shift Values>> N :: 121.6(4.72) 1.L15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.58 C 0.27 R 0.08 G 0.03 A 0.02 HN Overlap>> 1.K29 1.K29 C Shift Assignments>> C :: 177.749 CA :: 55.123 CB :: 42.560 CG :: 27.017 CD1 :: 25.122 CD2 :: 23.309 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 :: 8.398 HA :: 4.397 HB2 :: 1.680 HB3 :: 1.561 HG :: 1.616 HD11 :: 0.918 HD12 :: 0.918 HD13 :: 0.918 HD21 :: 0.874 HD22 :: 0.874 HD23 :: 0.874 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 :: 127.408 Ave N Shift Values>> N :: 121.98(4.07) 1.G16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.77 L 0.09 C 0.07 R 0.03 C Shift Assignments>> C :: 172.979 CA :: 45.286 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.347 HA2 :: 3.964 HA3 :: 3.964 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.546 Ave N Shift Values>> N :: 109.91(4.29) 1.N17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.26 L 0.17 C 0.11 K 0.1 N 0.1 F 0.1 Y 0.09 R 0.02 C Shift Assignments>> C :: 175.869 CA :: 54.665 CB :: 40.830 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 :: 7.974 HA :: 4.577 HB2 :: 2.839 HB3 :: 2.721 HD21 :: 7.596 HD22 :: 6.907 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 :: 124.057 ND2 :: 112.856 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.G18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.63 L 0.14 C 0.09 R 0.08 F 0.01 D 0.01 C Shift Assignments>> C :: 172.372 CA :: 44.898 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.150 HA2 :: 4.073 HA3 :: 4.073 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 113.988 Ave N Shift Values>> N :: 109.91(4.29) 1.P19 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 :: 177.039 CA :: 63.268 CB :: 32.159 CG :: 27.230 CD :: 49.848 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 :: 2.294 HB3 :: 1.911 HG2 :: 2.028 HG3 :: 2.028 HD2 :: 3.640 HD3 :: 3.640 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.R20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 C 0.36 G 0.08 K 0.08 HN Overlap>> 1.Q22 1.Q22 C Shift Assignments>> C :: 176.312 CA :: 56.111 CB :: 30.612 CG :: 27.017 CD :: 43.498 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 :: 8.414 HA :: 4.339 HB2 :: 1.867 HB3 :: 1.789 HG2 :: 1.617 HG3 :: 1.617 HD2 :: 3.225 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 :: 120.839 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.L21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.6 C 0.27 R 0.07 A 0.02 G 0.01 C Shift Assignments>> C :: 177.403 CA :: 55.141 CB :: 42.190 CG :: 27.017 CD1 :: 25.122 CD2 :: 23.392 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 :: 8.306 HA :: 4.405 HB2 :: 1.625 HG :: 1.625 HD11 :: 0.919 HD12 :: 0.919 HD13 :: 0.919 HD21 :: 0.919 HD22 :: 0.919 HD23 :: 0.919 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 :: 123.561 Ave N Shift Values>> N :: 121.98(4.07) 1.Q22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.28 C 0.26 K 0.25 E 0.14 R 0.04 HN Overlap>> 1.R20 1.R20 C Shift Assignments>> C :: 175.699 CA :: 56.181 CB :: 29.492 CG :: 33.873 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 :: 8.406 HA :: 4.336 HB2 :: 2.110 HB3 :: 1.994 HG2 :: 2.369 HG3 :: 2.369 HE21 :: 7.557 HE22 :: 6.874 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 :: 120.835 NE2 :: 112.130 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.N23 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 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 :: 173.514 CA :: 58.579 CB :: 63.967 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> HA :: 4.451 HB2 :: 3.775 HB3 :: 3.712 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.T25 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 :: 173.359 CA :: 61.593 CB :: 70.716 CG2 :: 21.826 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 :: 7.806 HA :: 4.348 HB :: 3.905 HG21 :: 1.020 HG22 :: 1.020 HG23 :: 1.020 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 :: 114.185 Ave N Shift Values>> N :: 115.7(5.05) 1.Y26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.58 C 0.41 C Shift Assignments>> C :: 174.444 CA :: 56.798 CB :: 39.717 CD1 :: 132.963 CD2 :: 132.963 CE1 :: 118.064 CE2 :: 118.064 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 8.598 HA :: 4.670 HB2 :: 2.619 HB3 :: 2.833 HD1 :: 6.833 HD2 :: 6.833 HE1 :: 6.662 HE2 :: 6.662 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 121.326 Ave N Shift Values>> N :: 120.79(4.69) 1.Q27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 Q 0.32 K 0.17 E 0.09 R 0.02 C Shift Assignments>> C :: 175.055 CA :: 54.718 CB :: 30.938 CG :: 33.363 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 :: 8.528 HA :: 4.670 HB2 :: 1.996 HB3 :: 1.903 HG2 :: 2.218 HG3 :: 2.129 HE21 :: 7.818 HE22 :: 6.478 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 :: 123.045 NE2 :: 113.655 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.C28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.22 C 0.21 E 0.15 R 0.12 H 0.09 K 0.08 Q 0.08 P 0.03 C Shift Assignments>> C :: 176.610 CA :: 60.394 CB :: 29.850 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.682 HA :: 4.331 HB2 :: 3.276 HB3 :: 2.545 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 :: 129.276 Ave N Shift Values>> N :: 119.95(4.79) 1.K29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.38 C 0.37 R 0.23 HN Overlap>> 1.L15 1.L15 C Shift Assignments>> C :: 176.581 CA :: 57.584 CB :: 32.145 CG :: 24.133 CD :: 28.995 CE :: 42.042 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 :: 8.454 HA :: 4.257 HB2 :: 1.597 HB3 :: 1.511 HG2 :: 1.230 HG3 :: 0.887 HD2 :: 1.578 HD3 :: 1.578 HE2 :: 2.911 HE3 :: 2.911 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 :: 127.445 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.H30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 H 0.47 C Shift Assignments>> C :: 175.524 CA :: 56.956 CB :: 30.732 CE1 :: 139.253 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 :: 9.625 HA :: 4.608 HB2 :: 2.610 HB3 :: 1.880 HE1 :: 7.737 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 :: 121.657 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.C31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.21 R 0.19 E 0.17 H 0.14 K 0.13 Q 0.09 I 0.03 HN Overlap>> 1.F76 1.F76 C Shift Assignments>> C :: 173.769 CA :: 58.349 CB :: 31.268 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.086 HA :: 5.078 HB2 :: 3.473 HB3 :: 3.088 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 118.457 Ave N Shift Values>> N :: 119.95(4.79) 1.D32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.21 F 0.15 Y 0.14 L 0.14 C 0.14 K 0.08 N 0.07 I 0.01 R 0.01 C Shift Assignments>> C :: 176.540 CA :: 55.687 CB :: 40.418 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 :: 8.135 HA :: 4.637 HB2 :: 2.859 HB3 :: 2.859 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 :: 116.820 Ave N Shift Values>> N :: 120.73(4.2) 1.S33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 172.462 CA :: 61.452 CB :: 63.893 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.667 HA :: 4.267 HB2 :: 3.491 HB3 :: 3.380 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 :: 119.488 Ave N Shift Values>> N :: 116.3(3.95) 1.K34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.4 C 0.35 R 0.22 G 0.01 C Shift Assignments>> C :: 175.517 CA :: 55.476 CB :: 33.526 CG :: 25.176 CD :: 29.490 CE :: 42.262 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 :: 8.389 HA :: 4.747 HB2 :: 1.714 HB3 :: 1.655 HG2 :: 1.499 HG3 :: 1.247 HD2 :: 1.656 HD3 :: 1.656 HE2 :: 2.997 HE3 :: 2.997 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 :: 122.954 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.L35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.5 C 0.27 R 0.09 A 0.09 G 0.02 C Shift Assignments>> C :: 177.476 CA :: 52.673 CB :: 42.115 CG :: 28.558 CD1 :: 24.718 CD2 :: 22.881 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 :: 8.825 HA :: 4.847 HB2 :: 1.873 HB3 :: 1.783 HG :: 1.602 HD11 :: 0.573 HD12 :: 0.573 HD13 :: 0.573 HD21 :: 0.731 HD22 :: 0.731 HD23 :: 0.731 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 126.489 Ave N Shift Values>> N :: 121.98(4.07) 1.Q36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 Q 0.26 E 0.21 K 0.18 R 0.01 I 0.01 C Shift Assignments>> C :: 175.227 CA :: 56.763 CB :: 30.225 CG :: 34.351 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 :: 8.883 HA :: 4.565 HB2 :: 2.339 HB3 :: 2.093 HG2 :: 2.489 HG3 :: 2.416 HE21 :: 7.666 HE22 :: 6.814 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 :: 116.410 NE2 :: 112.405 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.S37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.87 T 0.12 C Shift Assignments>> C :: 179.414 CA :: 56.780 CB :: 66.444 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.345 HA :: 4.569 HB2 :: 4.206 HB3 :: 3.984 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 :: 110.125 Ave N Shift Values>> N :: 116.3(3.95) 1.T38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.97 C 0.02 HN Overlap>> 1.L41 1.L8 1.L41 1.L8 C Shift Assignments>> CA :: 65.831 CB :: 68.118 CG2 :: 22.333 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 :: 8.099 HA :: 3.627 HB :: 4.100 HG21 :: 1.141 HG22 :: 1.141 HG23 :: 1.141 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 :: 121.696 Ave N Shift Values>> N :: 115.7(5.05) 1.A39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.79 I 0.11 C 0.07 C Shift Assignments>> C :: 180.623 CA :: 55.406 CB :: 18.098 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> HA :: 4.155 HB1 :: 1.426 HB2 :: 1.426 HB3 :: 1.426 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) 1.E40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 E 0.36 I 0.19 K 0.01 C Shift Assignments>> C :: 179.352 CA :: 58.914 CB :: 30.822 CG :: 37.316 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 :: 7.881 HA :: 4.114 HB2 :: 2.149 HB3 :: 2.035 HG2 :: 2.388 HG3 :: 2.306 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 118.475 Ave N Shift Values>> N :: 120.68(3.68) 1.L41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.48 C 0.45 R 0.05 HN Overlap>> 1.T38 1.T38 1.L8 1.L8 C Shift Assignments>> C :: 177.620 CA :: 58.841 CB :: 41.442 CG :: 26.990 CD1 :: 22.815 CD2 :: 25.035 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 :: 8.096 HA :: 4.115 HB2 :: 2.033 HB3 :: 1.327 HG :: 1.606 HD11 :: 0.864 HD12 :: 0.864 HD13 :: 0.864 HD21 :: 0.919 HD22 :: 0.919 HD23 :: 0.919 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 :: 121.715 Ave N Shift Values>> N :: 121.98(4.07) 1.T42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 176.761 CA :: 67.345 CB :: 68.758 CG2 :: 21.671 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 :: 8.599 HA :: 3.860 HB :: 4.282 HG21 :: 1.261 HG22 :: 1.261 HG23 :: 1.261 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 :: 115.801 Ave N Shift Values>> N :: 115.7(5.05) 1.S43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.836 CA :: 61.646 CB :: 62.750 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.833 HA :: 4.251 HB2 :: 3.978 HB3 :: 3.978 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 :: 115.657 Ave N Shift Values>> N :: 116.3(3.95) 1.H44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.88 H 0.11 C Shift Assignments>> C :: 177.125 CA :: 60.094 CB :: 28.846 CD2 :: 127.144 CE1 :: 139.635 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 :: 8.415 HA :: 4.182 HB2 :: 3.594 HB3 :: 3.297 HD2 :: 7.274 HE1 :: 7.870 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 :: 122.271 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.L45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.52 C 0.36 R 0.09 C Shift Assignments>> C :: 179.448 CA :: 58.297 CB :: 41.666 CG :: 27.151 CD1 :: 25.838 CD2 :: 24.463 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 :: 8.854 HA :: 4.100 HB2 :: 2.102 HB3 :: 1.680 HG :: 2.196 HD11 :: 1.092 HD12 :: 1.092 HD13 :: 1.092 HD21 :: 1.382 HD22 :: 1.382 HD23 :: 1.382 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 :: 118.289 Ave N Shift Values>> N :: 121.98(4.07) 1.N46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 Y 0.22 F 0.15 N 0.11 E 0.1 D 0.06 I 0.04 L 0.02 C Shift Assignments>> C :: 177.759 CA :: 56.163 CB :: 38.069 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 :: 7.730 HA :: 4.502 HB2 :: 2.916 HB3 :: 2.787 HD21 :: 7.653 HD22 :: 6.976 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 :: 117.155 ND2 :: 113.208 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.I47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.88 C 0.11 C Shift Assignments>> C :: 178.447 CA :: 64.273 CB :: 37.214 CG1 :: 27.624 CG2 :: 16.663 CD1 :: 13.379 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 7.670 HA :: 3.787 HB :: 1.674 HG12 :: 1.196 HG13 :: 1.019 HG21 :: 0.609 HG22 :: 0.609 HG23 :: 0.609 HD11 :: 0.707 HD12 :: 0.707 HD13 :: 0.707 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 119.392 Ave N Shift Values>> N :: 121.6(4.72) 1.H48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.86 H 0.13 C Shift Assignments>> C :: 175.932 CA :: 56.855 CB :: 27.971 CD2 :: 127.469 CE1 :: 140.391 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 6.999 HA :: 4.437 HB2 :: 2.993 HB3 :: 2.629 HD2 :: 6.736 HE1 :: 8.000 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 :: 116.931 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.N49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.22 Y 0.19 N 0.17 F 0.15 D 0.11 E 0.05 L 0.03 I 0.03 C Shift Assignments>> C :: 177.139 CA :: 55.552 CB :: 38.495 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 :: 8.059 HA :: 4.555 HB2 :: 2.963 HB3 :: 2.923 HD21 :: 7.771 HD22 :: 6.981 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 :: 118.208 ND2 :: 112.523 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.E50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.35 C 0.34 I 0.2 K 0.06 Q 0.02 C Shift Assignments>> C :: 178.637 CA :: 59.246 CB :: 29.582 CG :: 36.419 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 :: 8.336 HA :: 4.090 HB2 :: 2.088 HB3 :: 2.088 HG2 :: 2.394 HG3 :: 2.271 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 :: 121.316 Ave N Shift Values>> N :: 120.68(3.68) 1.E51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.33 I 0.16 K 0.1 Q 0.05 C Shift Assignments>> C :: 179.088 CA :: 59.037 CB :: 29.183 CG :: 36.028 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 :: 7.932 HA :: 4.093 HB2 :: 2.109 HB3 :: 2.024 HG2 :: 2.317 HG3 :: 2.257 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 :: 120.058 Ave N Shift Values>> N :: 120.68(3.68) 1.F52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.58 C 0.41 C Shift Assignments>> C :: 178.654 CA :: 59.523 CB :: 38.261 CD1 :: 131.368 CD2 :: 131.368 CE1 :: 131.287 CE2 :: 131.287 CZ :: 129.504 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 :: 8.345 HA :: 4.411 HB2 :: 3.316 HB3 :: 3.230 HD1 :: 7.210 HD2 :: 7.210 HE1 :: 7.117 HE2 :: 7.117 HZ :: 6.902 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 :: 119.698 Ave N Shift Values>> N :: 120.69(4.18) 1.Q53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.27 Q 0.25 K 0.24 E 0.12 R 0.06 I 0.02 C Shift Assignments>> C :: 178.059 CA :: 58.120 CB :: 28.591 CG :: 33.918 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 :: 8.197 HA :: 4.153 HB2 :: 2.188 HB3 :: 2.188 HG2 :: 2.552 HG3 :: 2.496 HE21 :: 7.447 HE22 :: 6.928 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 :: 118.967 NE2 :: 111.951 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.K54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.38 C 0.37 R 0.22 G 0.01 C Shift Assignments>> C :: 178.686 CA :: 59.002 CB :: 32.608 CG :: 25.474 CD :: 29.299 CE :: 42.262 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 :: 8.008 HA :: 4.118 HB2 :: 1.919 HB3 :: 1.919 HG2 :: 1.642 HG3 :: 1.457 HD2 :: 1.703 HD3 :: 1.703 HE2 :: 2.993 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 119.791 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.R55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.43 C 0.37 G 0.11 K 0.05 C Shift Assignments>> C :: 177.610 CA :: 58.183 CB :: 30.410 CG :: 27.366 CD :: 43.746 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 :: 7.978 HA :: 4.136 HB2 :: 1.909 HB3 :: 1.909 HG2 :: 1.788 HG3 :: 1.648 HD2 :: 3.214 HD3 :: 3.214 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 :: 119.619 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.A56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.93 C 0.04 I 0.01 C Shift Assignments>> C :: 179.269 CA :: 53.930 CB :: 18.539 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.008 HA :: 4.196 HB1 :: 1.416 HB2 :: 1.416 HB3 :: 1.416 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 122.850 Ave N Shift Values>> N :: 123.23(3.7) 1.K57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.38 C 0.38 R 0.21 G 0.01 HN Overlap>> 1.D78 1.D78 C Shift Assignments>> C :: 177.892 CA :: 57.504 CB :: 32.646 CG :: 25.008 CD :: 29.158 CE :: 42.345 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 :: 8.014 HA :: 4.225 HB2 :: 1.920 HB3 :: 1.920 HG2 :: 1.566 HG3 :: 1.486 HD2 :: 1.708 HD3 :: 1.708 HE2 :: 2.992 HE3 :: 2.992 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 :: 118.986 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.R58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.43 C 0.37 K 0.09 G 0.08 C Shift Assignments>> C :: 177.156 CA :: 57.425 CB :: 30.561 CG :: 27.265 CD :: 43.498 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 :: 8.039 HA :: 4.229 HB2 :: 1.845 HB3 :: 1.845 HG2 :: 1.691 HG3 :: 1.691 HD2 :: 3.225 HD3 :: 3.225 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 :: 120.747 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.Q59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.61 E 0.33 I 0.02 Q 0.01 C Shift Assignments>> CA :: 57.412 CB :: 32.773 CG :: 36.252 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 :: 8.195 HA :: 4.228 HB2 :: 1.849 HB3 :: 1.849 HG2 :: 2.341 HG3 :: 2.284 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 :: 121.145 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: Indeterminable PRTL>> Q 0.28 C 0.26 K 0.25 E 0.13 R 0.04 C Shift Assignments>> CA :: 56.093 CB :: 29.429 CG :: 33.855 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>> HA :: 4.256 HB2 :: 2.028 HB3 :: 2.028 HG2 :: 2.323 HG3 :: 2.323 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) 1.R61 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.R62 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.K63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.25 C 0.24 Q 0.17 R 0.12 H 0.1 E 0.08 C Shift Assignments>> CA :: 56.908 CB :: 32.778 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 :: 4.263 HB2 :: 1.881 HB3 :: 1.881 HG2 :: 1.668 HG3 :: 1.668 HE2 :: 3.208 HE3 :: 3.208 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.Q64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.27 C 0.26 K 0.25 E 0.13 R 0.05 I 0.01 C Shift Assignments>> C :: 176.687 CA :: 56.780 CB :: 29.198 CG :: 33.879 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 :: 8.261 HA :: 4.253 HB2 :: 2.119 HB3 :: 2.119 HG2 :: 2.432 HG3 :: 2.432 HE21 :: 7.514 HE22 :: 6.877 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 :: 120.299 NE2 :: 112.144 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.L65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 C 0.3 R 0.1 G 0.01 C Shift Assignments>> C :: 177.894 CA :: 55.952 CB :: 42.313 CG :: 27.182 CD1 :: 25.122 CD2 :: 23.557 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 :: 8.190 HA :: 4.306 HB2 :: 1.717 HB3 :: 1.616 HG :: 1.658 HD11 :: 0.924 HD12 :: 0.924 HD13 :: 0.924 HD21 :: 0.873 HD22 :: 0.873 HD23 :: 0.873 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 :: 122.723 Ave N Shift Values>> N :: 121.98(4.07) 1.L66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 C 0.3 R 0.09 G 0.02 A 0.01 C Shift Assignments>> C :: 177.867 CA :: 55.775 CB :: 42.336 CG :: 27.077 CD1 :: 23.392 CD2 :: 25.073 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 :: 8.165 HA :: 4.305 HB2 :: 1.647 HB3 :: 1.615 HG :: 1.647 HD11 :: 0.873 HD12 :: 0.873 HD13 :: 0.873 HD21 :: 0.919 HD22 :: 0.919 HD23 :: 0.919 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 :: 121.812 Ave N Shift Values>> N :: 121.98(4.07) 1.S67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 58.896 CB :: 63.674 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.104 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 :: 115.632 Ave N Shift Values>> N :: 116.3(3.95) 1.K68 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.Q69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> E 0.4 C 0.38 K 0.08 I 0.08 Q 0.04 C Shift Assignments>> CA :: 57.547 CB :: 30.314 CG :: 36.263 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 :: 4.221 HB2 :: 2.055 HB3 :: 2.055 HG2 :: 2.341 HG3 :: 2.285 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) 1.K70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.41 C 0.4 R 0.17 C Shift Assignments>> C :: 176.303 CA :: 56.639 CB :: 33.080 CG :: 24.710 CD :: 29.160 CE :: 42.097 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 :: 8.255 HA :: 4.220 HB2 :: 1.669 HB3 :: 1.669 HG2 :: 1.321 HG3 :: 1.222 HD2 :: 1.628 HD3 :: 1.628 HE2 :: 2.960 HE3 :: 2.960 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 :: 121.417 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.Y71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.55 C 0.44 C Shift Assignments>> C :: 175.736 CA :: 57.768 CB :: 38.894 CD1 :: 133.355 CD2 :: 133.355 CE1 :: 118.260 CE2 :: 118.260 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 8.142 HA :: 4.571 HB2 :: 3.095 HB3 :: 2.919 HD1 :: 7.117 HD2 :: 7.117 HE1 :: 6.817 HE2 :: 6.817 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 120.561 Ave N Shift Values>> N :: 120.79(4.69) 1.A72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.94 C 0.03 L 0.01 C Shift Assignments>> C :: 177.276 CA :: 52.642 CB :: 19.405 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.237 HA :: 4.292 HB1 :: 1.378 HB2 :: 1.378 HB3 :: 1.378 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.192 Ave N Shift Values>> N :: 123.23(3.7) 1.D73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.25 L 0.2 K 0.14 C 0.11 F 0.09 Y 0.07 N 0.07 R 0.04 C Shift Assignments>> C :: 176.922 CA :: 54.682 CB :: 41.239 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 :: 8.220 HA :: 4.549 HB2 :: 2.707 HB3 :: 2.707 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 119.269 Ave N Shift Values>> N :: 120.73(4.2) 1.G74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 C 0.08 L 0.07 R 0.02 C Shift Assignments>> C :: 174.132 CA :: 45.551 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.269 HA2 :: 3.963 HA3 :: 3.879 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.209 Ave N Shift Values>> N :: 109.91(4.29) 1.A75 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 :: 177.507 CA :: 52.638 CB :: 19.281 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.048 HA :: 4.221 HB1 :: 1.276 HB2 :: 1.276 HB3 :: 1.276 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.382 Ave N Shift Values>> N :: 123.23(3.7) 1.F76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.27 F 0.26 C 0.2 I 0.09 D 0.06 L 0.05 N 0.02 E 0.02 K 0.01 HN Overlap>> 1.C31 1.C31 C Shift Assignments>> C :: 175.620 CA :: 57.733 CB :: 39.429 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 :: 8.126 HA :: 4.541 HB2 :: 3.164 HB3 :: 2.985 HD1 :: 7.210 HD2 :: 7.210 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 118.540 Ave N Shift Values>> N :: 120.69(4.18) 1.A77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.94 C 0.03 L 0.01 C Shift Assignments>> C :: 176.990 CA :: 52.602 CB :: 19.528 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.017 HA :: 4.207 HB1 :: 1.281 HB2 :: 1.281 HB3 :: 1.281 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 124.826 Ave N Shift Values>> N :: 123.23(3.7) 1.D78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.27 L 0.19 K 0.12 C 0.1 N 0.09 F 0.08 Y 0.06 R 0.03 HN Overlap>> 1.K57 1.K57 C Shift Assignments>> C :: 175.908 CA :: 54.189 CB :: 41.242 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 :: 8.061 HA :: 4.538 HB2 :: 2.646 HB3 :: 2.527 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 119.019 Ave N Shift Values>> N :: 120.73(4.2) 1.F79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.27 F 0.26 C 0.19 I 0.1 D 0.05 L 0.04 E 0.01 N 0.01 K 0.01 C Shift Assignments>> C :: 175.551 CA :: 57.891 CB :: 39.484 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 :: 8.023 HA :: 4.586 HB2 :: 3.132 HB3 :: 3.052 HD1 :: 7.228 HD2 :: 7.228 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 :: 120.449 Ave N Shift Values>> N :: 120.69(4.18) 1.K80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.42 C 0.39 R 0.16 C Shift Assignments>> C :: 176.027 CA :: 56.233 CB :: 33.084 CG :: 24.710 CD :: 29.160 CE :: 42.097 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 :: 8.161 HA :: 4.251 HB2 :: 1.777 HB3 :: 1.707 HG2 :: 1.338 HD2 :: 1.658 HE2 :: 2.993 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 :: 123.309 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.Q81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.28 C 0.26 K 0.24 E 0.14 R 0.03 C Shift Assignments>> C :: 176.009 CA :: 55.952 CB :: 29.623 CG :: 33.939 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 :: 8.329 HA :: 4.284 HB2 :: 2.090 HB3 :: 2.090 HG2 :: 2.364 HG3 :: 2.364 HE21 :: 7.534 HE22 :: 6.862 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 :: 121.944 NE2 :: 112.260 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.E82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.41 C 0.39 K 0.08 Q 0.05 I 0.05 C Shift Assignments>> C :: 176.509 CA :: 56.675 CB :: 30.447 CG :: 36.247 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 :: 8.542 HA :: 4.350 HB2 :: 1.992 HB3 :: 1.904 HG2 :: 2.254 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 122.687 Ave N Shift Values>> N :: 120.68(3.68) 1.S83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.538 CA :: 58.403 CB :: 64.018 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.418 HA :: 4.516 HB2 :: 3.887 HB3 :: 3.887 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 :: 116.897 Ave N Shift Values>> N :: 116.3(3.95) 1.G84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.56 L 0.17 R 0.11 C 0.09 F 0.01 D 0.01 Y 0.01 C Shift Assignments>> C :: 171.814 CA :: 44.722 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.276 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.673 Ave N Shift Values>> N :: 109.91(4.29) 1.P85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.8 C 0.18 C Shift Assignments>> C :: 177.204 CA :: 63.290 CB :: 32.228 CG :: 27.338 CD :: 51.161 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 :: 4.497 HB2 :: 2.283 HB3 :: 1.998 HG2 :: 1.989 HD2 :: 3.910 HD3 :: 3.708 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.S86 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 174.935 CA :: 61.769 CB :: 69.836(S) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.331 HA :: 4.339 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 :: 114.681 Ave N Shift Values>> N :: 116.3(3.95) 1.S87 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> CA :: 61.963 CB :: 69.818(S) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.121 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 :: 115.469 Ave N Shift Values>> N :: 116.3(3.95) 1.G88 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: 86 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 2 #Indeterminable: 0 Typing Results: #Consistent: 75 #Suspicious: 0 #Mistyped: 2 #Indeterminable: 11 Shift Relative Order (SRO) Results: #Consistent: 88 #Suspicious: 0 C Shift Results: #Consistent: 320 #Duplicate: 0 #Unknown: 0 #Suspicious: 2 #Anomalous: 0 H Shift Results: #Consistent: 500 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 77 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.S86 Typing: Mistyped 1.S86 CB = 69.836(S), Expected = 63.80, Std = 1.5700, ChiSquare = 1.2076e-04 1.S87 Typing: Mistyped 1.S87 CB = 69.818(S), Expected = 63.80, Std = 1.5700, ChiSquare = 1.2653e-04