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 0.79 L 0.08 C 0.08 R 0.02 C Shift Assignments>> C :: 174.320 CA :: 45.463 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> HA2 :: 4.004 HA3 :: 4.004 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) 1.S8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.698 CA :: 58.425 CB :: 63.654 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.194 HA :: 4.437 HB2 :: 3.861 HB3 :: 3.861 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 :: 115.684 Ave N Shift Values>> N :: 116.3(3.95) 1.L9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.6 C 0.29 R 0.06 G 0.01 A 0.01 C Shift Assignments>> C :: 177.371 CA :: 55.440 CB :: 42.198 CG :: 26.966 CD1 :: 23.561 CD2 :: 24.865 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 :: 8.295 HA :: 4.334 HB2 :: 1.643 HB3 :: 1.595 HG :: 1.620 HD11 :: 0.867 HD12 :: 0.867 HD13 :: 0.867 HD21 :: 0.920 HD22 :: 0.920 HD23 :: 0.920 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 124.005 Ave N Shift Values>> N :: 121.98(4.07) 1.Q10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.26 C 0.24 K 0.24 E 0.11 M 0.07 R 0.04 C Shift Assignments>> C :: 175.829 CA :: 55.909 CB :: 29.341 CG :: 33.828 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 :: 8.307 HA :: 4.286 HB2 :: 1.975 HB3 :: 2.082 HG2 :: 2.347 HG3 :: 2.347 HE21 :: 7.544 HE22 :: 6.854 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 :: 121.119 NE2 :: 112.653 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.K11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.41 C 0.39 R 0.15 M 0.03 C Shift Assignments>> C :: 176.465 CA :: 56.454 CB :: 33.229 CG :: 24.680 CD :: 29.065 CE :: 42.063 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 :: 8.272 HA :: 4.271 HB2 :: 1.810 HB3 :: 1.746 HG2 :: 1.418 HG3 :: 1.418 HD2 :: 1.672 HD3 :: 1.672 HE2 :: 2.994 HE3 :: 2.994 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 :: 122.669 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.E12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.36 C 0.34 M 0.1 K 0.08 Q 0.05 I 0.04 C Shift Assignments>> C :: 176.244 CA :: 56.686 CB :: 30.215 CG :: 36.237 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.462 HA :: 4.273 HB2 :: 2.011 HB3 :: 1.926 HG2 :: 2.271 HG3 :: 2.219 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 :: 122.359 Ave N Shift Values>> N :: 120.68(3.68) 1.I13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.66 C 0.33 C Shift Assignments>> C :: 176.329 CA :: 60.655 CB :: 38.831 CG1 :: 26.925 CG2 :: 17.725 CD1 :: 12.800 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 :: 8.191 HA :: 4.279 HB :: 1.838 HG12 :: 1.195 HG13 :: 1.471 HG21 :: 0.942 HG22 :: 0.942 HG23 :: 0.942 HD11 :: 0.785 HD12 :: 0.785 HD13 :: 0.785 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 121.637 Ave N Shift Values>> N :: 121.6(4.72) 1.S14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.98 T 0.01 C Shift Assignments>> C :: 175.476 CA :: 58.202 CB :: 64.945 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.728 HA :: 4.485 HB2 :: 4.082 HB3 :: 4.362 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 :: 122.321 Ave N Shift Values>> N :: 116.3(3.95) 1.T15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.97 C 0.02 C Shift Assignments>> C :: 176.176 CA :: 66.325 CB :: 68.513 CG2 :: 22.830 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 :: 8.865 HA :: 3.815 HB :: 4.046 HG21 :: 1.179 HG22 :: 1.179 HG23 :: 1.179 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 118.507 Ave N Shift Values>> N :: 115.7(5.05) 1.E16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.45 C 0.31 E 0.2 K 0.02 C Shift Assignments>> C :: 178.917 CA :: 60.652 CB :: 29.016 CG :: 37.197 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 :: 8.703 HA :: 3.826 HB2 :: 2.107 HB3 :: 1.985 HG2 :: 2.419 HG3 :: 2.307 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 119.816 Ave N Shift Values>> N :: 120.68(3.68) 1.E17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.33 C 0.33 I 0.16 K 0.09 Q 0.03 M 0.02 C Shift Assignments>> C :: 178.710 CA :: 58.821 CB :: 29.251 CG :: 36.210 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 :: 7.981 HA :: 4.151 HB2 :: 2.133 HB3 :: 2.010 HG2 :: 2.303 HG3 :: 2.247 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 :: 121.704 Ave N Shift Values>> N :: 120.68(3.68) 1.Q18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.3 E 0.22 Q 0.17 K 0.16 I 0.06 M 0.05 R 0.01 HN Overlap>> 1.E24 1.E24 C Shift Assignments>> C :: 178.856 CA :: 59.428 CB :: 29.714 CG :: 34.601 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 :: 8.420 HA :: 3.928 HB2 :: 2.137 HB3 :: 2.080 HG2 :: 2.442 HG3 :: 2.225 HE21 :: 7.009 HE22 :: 6.892 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 :: 120.252 NE2 :: 111.408 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.L19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.47 C 0.38 R 0.12 K 0.01 C Shift Assignments>> C :: 177.613 CA :: 58.224 CB :: 41.758 CG :: 27.110 CD1 :: 24.239 CD2 :: 26.156 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 :: 8.290 HA :: 3.947 HB2 :: 1.930 HB3 :: 1.436 HG :: 1.461 HD11 :: 0.820 HD12 :: 0.820 HD13 :: 0.820 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 :: 119.849 Ave N Shift Values>> N :: 121.98(4.07) 1.R20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.46 C 0.36 K 0.08 G 0.07 L 0.01 C Shift Assignments>> C :: 179.146 CA :: 59.430 CB :: 29.796 CG :: 27.083 CD :: 43.200 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 :: 7.912 HA :: 4.031 HB2 :: 1.909 HB3 :: 1.909 HG2 :: 1.572 HG3 :: 1.715 HD2 :: 3.139 HD3 :: 3.261 HE :: 7.740 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 :: 119.169 NE :: 83.891 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.R21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 C 0.37 G 0.12 K 0.04 C Shift Assignments>> C :: 179.364 CA :: 59.496 CB :: 29.928 CG :: 27.505 CD :: 43.593 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 :: 8.070 HA :: 4.028 HB2 :: 1.909 HB3 :: 1.909 HG2 :: 1.663 HG3 :: 1.849 HD2 :: 3.086 HD3 :: 3.184 HE :: 7.726 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 :: 117.715 NE :: 85.114 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.L22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.42 C 0.34 R 0.2 K 0.01 G 0.01 HN Overlap>> 1.M32 1.M32 C Shift Assignments>> C :: 180.073 CA :: 57.869 CB :: 42.104 CG :: 27.538 CD1 :: 26.468 CD2 :: 23.559 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 :: 7.763 HA :: 4.069 HB2 :: 1.876 HB3 :: 1.476 HG :: 1.782 HD11 :: 0.853 HD12 :: 0.853 HD13 :: 0.853 HD21 :: 0.821 HD22 :: 0.821 HD23 :: 0.821 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 119.296 Ave N Shift Values>> N :: 121.98(4.07) 1.Q23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.3 Q 0.21 K 0.21 E 0.13 I 0.05 R 0.05 M 0.01 C Shift Assignments>> C :: 179.954 CA :: 58.955 CB :: 28.173 CG :: 34.291 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 :: 8.297 HA :: 3.977 HB2 :: 2.327 HB3 :: 1.919 HG2 :: 2.513 HG3 :: 2.276 HE21 :: 7.221 HE22 :: 6.805 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 :: 118.555 NE2 :: 110.442 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.E24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 E 0.31 I 0.27 K 0.03 M 0.01 HN Overlap>> 1.Q18 1.Q18 C Shift Assignments>> C :: 179.428 CA :: 59.214 CB :: 29.361 CG :: 37.170 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 :: 8.455 HA :: 3.931 HB2 :: 2.081 HB3 :: 2.135 HG2 :: 2.483 HG3 :: 2.224 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 :: 120.358 Ave N Shift Values>> N :: 120.68(3.68) 1.E25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.35 C 0.35 I 0.19 K 0.06 M 0.02 Q 0.01 C Shift Assignments>> C :: 177.091 CA :: 58.570 CB :: 29.465 CG :: 36.802 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 :: 7.773 HA :: 4.096 HB2 :: 2.131 HB3 :: 2.083 HG2 :: 2.358 HG3 :: 2.490 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 :: 118.571 Ave N Shift Values>> N :: 120.68(3.68) 1.K26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.39 C 0.38 R 0.18 M 0.03 C Shift Assignments>> C :: 175.748 CA :: 56.628 CB :: 33.078 CG :: 25.142 CD :: 29.434 CE :: 41.780 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.018 HA :: 4.153 HB2 :: 1.708 HB3 :: 1.954 HG2 :: 1.642 HG3 :: 1.447 HD2 :: 1.607 HD3 :: 1.678 HE2 :: 2.897 HE3 :: 2.897 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 114.654 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.L27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.48 C 0.22 G 0.21 R 0.04 A 0.03 HN Overlap>> 1.I38 1.I38 C Shift Assignments>> C :: 176.213 CA :: 54.978 CB :: 44.094 CG :: 26.424 CD1 :: 25.544 CD2 :: 22.820 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 :: 7.182 HA :: 4.263 HB2 :: 1.814 HB3 :: 1.179 HG :: 1.682 HD11 :: 0.803 HD12 :: 0.803 HD13 :: 0.803 HD21 :: 0.624 HD22 :: 0.624 HD23 :: 0.624 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 119.075 Ave N Shift Values>> N :: 121.98(4.07) 1.C28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.21 V 0.17 R 0.11 K 0.11 E 0.1 M 0.08 H 0.07 I 0.04 Q 0.03 P 0.02 C Shift Assignments>> C :: 176.785 CA :: 59.748 CB :: 31.892 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.798 HA :: 3.887 HB2 :: 3.475 HB3 :: 2.557 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 122.895 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>> R 0.35 C 0.33 K 0.26 G 0.03 HN Overlap>> 1.V41 1.V41 C Shift Assignments>> C :: 176.685 CA :: 56.591 CB :: 31.798 CG :: 25.540 CD :: 27.559 CE :: 42.948 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 :: 8.677 HA :: 4.212 HB2 :: 2.070 HB3 :: 1.695 HG2 :: 1.726 HG3 :: 1.658 HD2 :: 1.737 HD3 :: 1.737 HE2 :: 3.142 HE3 :: 3.072 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 :: 125.843 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.I30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.78 C 0.21 C Shift Assignments>> C :: 176.895 CA :: 63.172 CB :: 36.505 CG1 :: 27.501 CG2 :: 17.205 CD1 :: 11.577 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 :: 9.260 HA :: 4.147 HB :: 2.362 HG12 :: 1.259 HG13 :: 1.409 HG21 :: 0.946 HG22 :: 0.946 HG23 :: 0.946 HD11 :: 0.750 HD12 :: 0.750 HD13 :: 0.750 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 121.787 Ave N Shift Values>> N :: 121.6(4.72) 1.C31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.22 V 0.14 K 0.13 R 0.11 M 0.1 E 0.09 H 0.07 Q 0.04 I 0.02 P 0.01 C Shift Assignments>> C :: 175.704 CA :: 59.294 CB :: 32.146 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.365 HA :: 4.630 HB2 :: 2.766 HB3 :: 3.169 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 118.725 Ave N Shift Values>> N :: 119.95(4.79) 1.M32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 M 0.36 A 0.08 I 0.01 HN Overlap>> 1.L22 1.L22 C Shift Assignments>> C :: 174.940 CA :: 56.667 CB :: 29.679 CG :: 32.866 CE :: 17.051 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 7.830 HA :: 4.393 HB2 :: 2.239 HB3 :: 2.115 HG2 :: 2.406 HG3 :: 2.447 HE1 :: 2.018 HE2 :: 2.018 HE3 :: 2.018 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 119.293 Ave N Shift Values>> N :: 120.1(3.88) 1.D33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.28 G 0.27 R 0.2 C 0.13 D 0.04 F 0.02 Y 0.01 K 0.01 C Shift Assignments>> C :: 175.031 CA :: 55.326 CB :: 44.421 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 :: 8.250 HA :: 4.881 HB2 :: 2.603 HB3 :: 2.765 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 118.238 Ave N Shift Values>> N :: 120.73(4.2) 1.R34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 K 0.31 R 0.19 G 0.07 C Shift Assignments>> C :: 174.692 CA :: 55.191 CB :: 33.581 CG :: 29.037 CD :: 43.205 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 :: 7.408 HA :: 4.367 HB2 :: 1.944 HB3 :: 1.872 HG2 :: 1.682 HG3 :: 1.646 HD2 :: 3.416 HD3 :: 3.416 HE :: 8.151 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 :: 119.284 NE :: 89.081 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.N35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.44 D 0.22 C 0.14 Y 0.06 F 0.05 L 0.04 C Shift Assignments>> C :: 176.553 CA :: 52.747 CB :: 39.177 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 :: 8.424 HA :: 5.089 HB2 :: 2.826 HB3 :: 2.609 HD21 :: 6.851 HD22 :: 7.453 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 :: 117.711 ND2 :: 110.048 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.I36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.86 C 0.13 C Shift Assignments>> C :: 175.941 CA :: 63.682 CB :: 38.595 CG1 :: 26.830 CG2 :: 18.163 CD1 :: 13.925 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 :: 8.622 HA :: 3.152 HB :: 1.402 HG12 :: 0.838 HG13 :: 1.306 HG21 :: 0.670 HG22 :: 0.670 HG23 :: 0.670 HD11 :: 0.752 HD12 :: 0.752 HD13 :: 0.752 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 118.192 Ave N Shift Values>> N :: 121.6(4.72) 1.A37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.51 C 0.17 K 0.15 M 0.05 A 0.03 R 0.03 C Shift Assignments>> C :: 174.561 CA :: 52.198 CB :: 23.957 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.740 HA :: 4.460 HB1 :: 1.448 HB2 :: 1.448 HB3 :: 1.448 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 124.404 Ave N Shift Values>> N :: 123.23(3.7) 1.I38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.67 A 0.21 I 0.11 HN Overlap>> 1.L27 1.L27 C Shift Assignments>> C :: 175.273 CA :: 56.663 CB :: 39.453 CG1 :: 25.781 CG2 :: 18.401 CD1 :: 9.396 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 :: 7.208 HA :: 4.829 HB :: 1.793 HG12 :: 1.068 HG13 :: 1.179 HG21 :: 0.454 HG22 :: 0.454 HG23 :: 0.454 HD11 :: 0.560 HD12 :: 0.560 HD13 :: 0.560 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 :: 119.076 Ave N Shift Values>> N :: 121.6(4.72) 1.V39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.59 V 0.39 C Shift Assignments>> C :: 173.822 CA :: 59.381 CB :: 34.387 CG1 :: 22.944 CG2 :: 20.822 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 9.362 HA :: 4.455 HB :: 1.725 HG11 :: 0.819 HG12 :: 0.819 HG13 :: 0.819 HG21 :: 0.776 HG22 :: 0.776 HG23 :: 0.776 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 127.553 Ave N Shift Values>> N :: 121.02(4.96) 1.F40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.63 C 0.36 C Shift Assignments>> C :: 174.108 CA :: 54.055 CB :: 39.459 CD1 :: 131.020 CD2 :: 131.020 CE1 :: 131.126 CE2 :: 131.126 CZ :: 130.181 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 :: 7.848 HA :: 5.220 HB2 :: 3.655 HB3 :: 3.312 HD1 :: 7.374 HD2 :: 7.374 HE1 :: 7.184 HE2 :: 7.184 HZ :: 7.092 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 :: 126.104 Ave N Shift Values>> N :: 120.69(4.18) 1.V41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.8 V 0.16 A 0.02 HN Overlap>> 1.K29 1.K29 C Shift Assignments>> C :: 176.465 CA :: 58.605 CB :: 34.601 CG1 :: 19.104 CG2 :: 19.317 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 :: 8.752 HA :: 4.506 HB :: 2.195 HG11 :: 0.940 HG12 :: 0.940 HG13 :: 0.940 HG21 :: 0.995 HG22 :: 0.995 HG23 :: 0.995 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 125.884 Ave N Shift Values>> N :: 121.02(4.96) 1.P42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.78 P 0.19 A 0.01 C Shift Assignments>> C :: 178.334 CA :: 64.088 CB :: 35.274 CG :: 24.518 CD :: 50.021 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 :: 5.056 HB2 :: 2.213 HB3 :: 2.320 HG2 :: 2.081 HG3 :: 1.800 HD2 :: 3.811 HD3 :: 4.086 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.C43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.27 P 0.25 C 0.15 I 0.15 R 0.04 E 0.04 H 0.02 K 0.01 M 0.01 Q 0.01 C Shift Assignments>> C :: 176.235 CA :: 61.985 CB :: 30.939 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.270 HA :: 4.477 HB2 :: 3.172 HB3 :: 2.724 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 :: 123.072 Ave N Shift Values>> N :: 119.95(4.79) 1.G44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.73 C 0.19 L 0.03 A 0.01 C Shift Assignments>> C :: 174.989 CA :: 47.126 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.749 HA2 :: 4.616 HA3 :: 3.608 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.574 Ave N Shift Values>> N :: 109.91(4.29) 1.H45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.66 H 0.33 C Shift Assignments>> C :: 174.850 CA :: 62.405 CB :: 30.602 CD2 :: 119.079 CE1 :: 137.876 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 :: 9.014 HA :: 4.865 HB2 :: 3.637 HB3 :: 2.980 HD2 :: 7.037 HE1 :: 7.472 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 :: 121.613 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.L46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.61 C 0.24 R 0.1 G 0.02 HN Overlap>> 1.V65 1.V65 C Shift Assignments>> C :: 174.880 CA :: 53.478 CB :: 42.220 CG :: 27.110 CD1 :: 24.826 CD2 :: 26.316 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 :: 8.730 HA :: 4.848 HB2 :: 1.785 HB3 :: 1.348 HG :: 1.769 HD11 :: 0.639 HD12 :: 0.639 HD13 :: 0.639 HD21 :: 0.703 HD22 :: 0.703 HD23 :: 0.703 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 :: 128.942 Ave N Shift Values>> N :: 121.98(4.07) 1.V47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.55 V 0.38 I 0.05 C Shift Assignments>> C :: 174.415 CA :: 61.284 CB :: 35.885 CG1 :: 21.942 CG2 :: 19.370 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 :: 8.575 HA :: 4.648 HB :: 2.332 HG11 :: 1.000 HG12 :: 1.000 HG13 :: 1.000 HG21 :: 0.844 HG22 :: 0.844 HG23 :: 0.844 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 :: 112.238 Ave N Shift Values>> N :: 121.02(4.96) 1.T48 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Anomalous N Shifts: Consistent PRTL>> C 0.78 T 0.21 C Shift Assignments>> C :: 176.134 CA :: 59.354 CB :: 73.384 CG2 :: 23.105 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 :: 7.352 HA :: 6.626(A) HB :: 4.489 HG21 :: 1.166 HG22 :: 1.166 HG23 :: 1.166 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 :: 107.817 Ave N Shift Values>> N :: 115.7(5.05) 1.C49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.2 K 0.18 M 0.15 Q 0.12 R 0.09 V 0.07 H 0.07 E 0.06 C Shift Assignments>> C :: 174.319 CA :: 58.054 CB :: 32.804 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 9.068 HA :: 4.876 HB2 :: 3.463 HB3 :: 2.715 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 :: 120.803 Ave N Shift Values>> N :: 119.95(4.79) 1.K50 Overall: Anomalous Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Anomalous N Shifts: Consistent PRTL>> K 0.39 C 0.38 R 0.18 G 0.01 M 0.01 C Shift Assignments>> C :: 178.077 CA :: 60.533 CB :: 32.522 CG :: 25.175 CD :: 29.505 CE :: 42.272 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 :: 8.695 HA :: 3.830 HB2 :: 1.773 HB3 :: 1.773 HG2 :: 1.468 HG3 :: 1.371 HD2 :: 1.665 HD3 :: 1.665 HE2 :: 1.792(S) HE3 :: 1.349(A) 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 :: 118.742 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) SRO Rule Breaks>> (HE3 > HB2 : 0.9970) (HE3 > HB3 : 0.9974) (HE3 > HG2 : 0.9993) (HE3 > HG3 : 0.9993) (HE3 > HD2 : 0.9989) (HE3 > HD3 : 0.9989) 1.Q51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.17 K 0.16 Q 0.14 I 0.13 R 0.02 P 0.01 C Shift Assignments>> C :: 179.860 CA :: 60.237 CB :: 28.508 CG :: 34.713 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 :: 8.592 HA :: 4.042 HB2 :: 2.055 HB3 :: 2.277 HG2 :: 2.513 HG3 :: 2.405 HE21 :: 7.554 HE22 :: 6.861 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 119.651 NE2 :: 111.149 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.C52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.32 P 0.31 V 0.23 C 0.09 R 0.01 C Shift Assignments>> C :: 177.990 CA :: 63.910 CB :: 29.906 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 9.087 HA :: 3.988 HB2 :: 2.970 HB3 :: 2.885 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 :: 123.611 Ave N Shift Values>> N :: 119.95(4.79) 1.A53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.49 M 0.41 C 0.04 L 0.02 V 0.01 I 0.01 C Shift Assignments>> C :: 179.862 CA :: 54.539 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 :: 7.937 HA :: 4.159 HB1 :: 1.701 HB2 :: 1.701 HB3 :: 1.701 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 118.823 Ave N Shift Values>> N :: 123.23(3.7) 1.E54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.35 C 0.33 I 0.15 K 0.07 M 0.04 Q 0.04 C Shift Assignments>> C :: 176.959 CA :: 59.214 CB :: 29.893 CG :: 36.099 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 :: 7.469 HA :: 3.927 HB2 :: 2.090 HB3 :: 2.090 HG2 :: 2.347 HG3 :: 2.498 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 116.136 Ave N Shift Values>> N :: 120.68(3.68) 1.A55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.75 M 0.18 C 0.03 L 0.01 C Shift Assignments>> C :: 177.488 CA :: 52.384 CB :: 19.807 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.379 HA :: 4.383 HB1 :: 1.489 HB2 :: 1.489 HB3 :: 1.489 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 117.372 Ave N Shift Values>> N :: 123.23(3.7) 1.V56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 V 0.48 I 0.01 C Shift Assignments>> C :: 174.250 CA :: 60.556 CB :: 33.636 CG1 :: 22.631 CG2 :: 19.404 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 6.960 HA :: 4.463 HB :: 2.168 HG11 :: 0.878 HG12 :: 0.878 HG13 :: 0.878 HG21 :: 0.840 HG22 :: 0.840 HG23 :: 0.840 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 :: 111.729 Ave N Shift Values>> N :: 121.02(4.96) 1.D57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.25 D 0.24 K 0.12 C 0.1 R 0.1 N 0.05 F 0.05 Y 0.03 G 0.01 C Shift Assignments>> C :: 175.874 CA :: 53.525 CB :: 42.173 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 :: 8.525 HA :: 4.745 HB2 :: 2.652 HB3 :: 2.599 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 :: 119.751 Ave N Shift Values>> N :: 120.73(4.2) 1.K58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 K 0.39 R 0.16 M 0.02 G 0.01 C Shift Assignments>> C :: 174.430 CA :: 53.955 CB :: 35.454 CG :: 24.877 CD :: 29.387 CE :: 41.906 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.418 HA :: 4.546 HB2 :: 1.408 HB3 :: 1.319 HG2 :: 1.152 HG3 :: 1.242 HD2 :: 1.570 HD3 :: 1.628 HE2 :: 2.890 HE3 :: 2.890 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 :: 119.843 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.C59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.17 M 0.16 K 0.15 R 0.15 H 0.12 E 0.11 Q 0.07 V 0.03 I 0.01 C Shift Assignments>> C :: 175.734 CA :: 57.110 CB :: 31.736 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.330 HA :: 3.997 HB2 :: 2.862 HB3 :: 3.130 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 125.675 Ave N Shift Values>> N :: 119.95(4.79) 1.P60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.83 C 0.16 C Shift Assignments>> C :: 175.608 CA :: 63.798 CB :: 31.998 CG :: 27.174 CD :: 51.210 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 :: 4.340 HB2 :: 1.909 HB3 :: 2.407 HG2 :: 1.999 HG3 :: 1.834 HD2 :: 3.937 HD3 :: 4.105 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.M61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 M 0.41 A 0.13 C Shift Assignments>> C :: 176.482 CA :: 56.004 CB :: 31.686 CG :: 33.531 CE :: 17.350 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 8.961 HA :: 4.325 HB2 :: 0.918 HB3 :: 1.396 HG2 :: 2.168 HG3 :: 2.090 HE1 :: 1.905 HE2 :: 1.905 HE3 :: 1.905 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 117.572 Ave N Shift Values>> N :: 120.1(3.88) 1.C62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.19 K 0.18 M 0.16 R 0.11 Q 0.09 H 0.08 E 0.08 V 0.05 C Shift Assignments>> C :: 175.204 CA :: 57.597 CB :: 32.503 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.814 HA :: 4.758 HB2 :: 3.413 HB3 :: 2.589 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 :: 116.289 Ave N Shift Values>> N :: 119.95(4.79) 1.Y63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 Y 0.38 H 0.07 C Shift Assignments>> C :: 174.167 CA :: 59.533 CB :: 35.088 CD1 :: 132.508 CD2 :: 132.508 CE1 :: 118.239 CE2 :: 118.239 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 :: 7.994 HA :: 4.253 HB2 :: 3.267 HB3 :: 3.200 HD1 :: 6.910 HD2 :: 6.910 HE1 :: 6.736 HE2 :: 6.736 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 119.569 Ave N Shift Values>> N :: 120.79(4.69) 1.T64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.97 C 0.02 C Shift Assignments>> C :: 174.898 CA :: 64.002 CB :: 68.759 CG2 :: 21.296 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 :: 7.815 HA :: 4.209 HB :: 3.893 HG21 :: 1.418 HG22 :: 1.418 HG23 :: 1.418 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 118.084 Ave N Shift Values>> N :: 115.7(5.05) 1.V65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.91 C 0.08 HN Overlap>> 1.L46 1.L46 C Shift Assignments>> C :: 175.455 CA :: 65.124 CB :: 31.884 CG1 :: 21.010 CG2 :: 22.522 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 :: 8.772 HA :: 3.692 HB :: 1.971 HG11 :: 0.866 HG12 :: 0.866 HG13 :: 0.866 HG21 :: 1.065 HG22 :: 1.065 HG23 :: 1.065 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 :: 129.021 Ave N Shift Values>> N :: 121.02(4.96) 1.I66 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> I 0.68 C 0.31 C Shift Assignments>> C :: 177.071 CA :: 61.000 CB :: 39.813 CG1 :: 27.344 CG2 :: 19.133 CD1 :: 13.757 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 :: 7.625 HA :: 4.147 HB :: 1.222 HG12 :: 1.287 HG13 :: 0.258 HG21 :: 0.739 HG22 :: 0.739 HG23 :: 0.739 HD11 :: -0.536(S) HD12 :: -0.536(S) HD13 :: -0.536(S) Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 128.838 Ave N Shift Values>> N :: 121.6(4.72) 1.T67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.94 C 0.04 C Shift Assignments>> C :: 175.126 CA :: 63.432 CB :: 68.740 CG2 :: 22.182 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 :: 9.721 HA :: 4.363 HB :: 4.153 HG21 :: 1.121 HG22 :: 1.121 HG23 :: 1.121 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 :: 123.051 Ave N Shift Values>> N :: 115.7(5.05) 1.F68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.63 C 0.35 G 0.01 C Shift Assignments>> C :: 172.063 CA :: 58.512 CB :: 41.971 CD1 :: 131.794 CD2 :: 131.794 CE1 :: 131.722 CE2 :: 131.722 CZ :: 130.114 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 :: 7.920 HA :: 4.676 HB2 :: 2.713 HB3 :: 3.182 HD1 :: 7.157 HD2 :: 7.157 HE1 :: 7.487 HE2 :: 7.487 HZ :: 7.373 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 :: 120.511 Ave N Shift Values>> N :: 120.69(4.18) 1.K69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.43 C 0.35 K 0.15 G 0.03 M 0.01 C Shift Assignments>> C :: 173.486 CA :: 55.140 CB :: 33.112 CG :: 26.998 CD :: 30.331 CE :: 42.896 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.763 HA :: 4.575 HB2 :: 1.645 HB3 :: 1.562 HG2 :: 1.347 HG3 :: 1.270 HD2 :: 1.631 HD3 :: 1.631 HE2 :: 2.932 HE3 :: 2.818 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 :: 125.337 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.Q70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.27 Q 0.25 M 0.22 K 0.16 E 0.05 R 0.02 C Shift Assignments>> C :: 174.253 CA :: 53.504 CB :: 30.347 CG :: 33.415 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 :: 8.385 HA :: 4.475 HB2 :: 2.185 HB3 :: 1.981 HG2 :: 1.905 HG3 :: 2.027 HE21 :: 8.510 HE22 :: 6.416 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 :: 124.637 NE2 :: 114.277 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.K71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.39 C 0.37 R 0.18 M 0.03 C Shift Assignments>> C :: 176.450 CA :: 56.974 CB :: 32.688 CG :: 24.904 CD :: 29.465 CE :: 41.985 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 :: 8.847 HA :: 4.607 HB2 :: 1.692 HB3 :: 1.692 HG2 :: 1.380 HG3 :: 1.273 HD2 :: 1.716 HD3 :: 1.671 HE2 :: 2.939 HE3 :: 2.939 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 :: 131.131 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.I72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.62 I 0.35 A 0.01 C Shift Assignments>> C :: 175.483 CA :: 58.971 CB :: 40.380 CG1 :: 26.064 CG2 :: 20.213 CD1 :: 14.697 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 :: 7.590 HA :: 5.103 HB :: 1.689 HG12 :: 1.193 HG13 :: 0.743 HG21 :: 0.776 HG22 :: 0.776 HG23 :: 0.776 HD11 :: 0.625 HD12 :: 0.625 HD13 :: 0.625 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 117.519 Ave N Shift Values>> N :: 121.6(4.72) 1.F73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.62 C 0.37 C Shift Assignments>> C :: 175.303 CA :: 57.715 CB :: 41.520 CD1 :: 132.372 CD2 :: 132.372 CE1 :: 131.216 CE2 :: 131.216 CZ :: 129.346 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 :: 8.065 HA :: 4.543 HB2 :: 3.051 HB3 :: 2.287 HD1 :: 7.139 HD2 :: 7.139 HE1 :: 7.285 HE2 :: 7.285 HZ :: 7.231 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 :: 121.594 Ave N Shift Values>> N :: 120.69(4.18) 1.M74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.46 C 0.38 A 0.15 C Shift Assignments>> C :: 174.995 CA :: 55.306 CB :: 33.245 CG :: 32.706 CE :: 16.967 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 8.776 HA :: 4.675 HB2 :: 1.952 HB3 :: 2.285 HG2 :: 2.572 HG3 :: 2.572 HE1 :: 2.033 HE2 :: 2.033 HE3 :: 2.033 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 123.638 Ave N Shift Values>> N :: 120.1(3.88) 1.S75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.97 T 0.02 C Shift Assignments>> C :: 178.252 CA :: 59.891 CB :: 64.882 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.075 HA :: 4.232 HB2 :: 3.860 HB3 :: 3.860 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 :: 120.770 Ave N Shift Values>> N :: 116.3(3.95) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 72 #Clerical: 0 #Suspicious: 1 #Anomalous: 2 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 69 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 6 Shift Relative Order (SRO) Results: #Consistent: 74 #Suspicious: 1 C Shift Results: #Consistent: 321 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 513 #Duplicate: 0 #Unknown: 0 #Suspicious: 4 #Anomalous: 2 N Shift Results: #Consistent: 75 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.T48 HA = 6.626(A), Expected = 4.48, Std = 0.5000, ChiSquare = 1.7707e-05 1.K50 HE2 = 1.792(S), Expected = 2.93, Std = 0.2000, ChiSquare = 1.2704e-08 1.K50 HE3 = 1.349(A), Expected = 2.93, Std = 0.2000, ChiSquare = 2.6793e-15 1.K50 SRO Rule Break>> HE3 > HB2 : 0.99703557312253 1.K50 SRO Rule Break>> HE3 > HB3 : 0.997380484610347 1.K50 SRO Rule Break>> HE3 > HG2 : 0.999326372515999 1.K50 SRO Rule Break>> HE3 > HG3 : 0.999328182734296 1.K50 SRO Rule Break>> HE3 > HD2 : 0.998931243320271 1.K50 SRO Rule Break>> HE3 > HD3 : 0.998948106591865 1.I66 HD11 = -0.536(S), Expected = 0.70, Std = 0.3000, ChiSquare = 3.7887e-05 1.I66 HD12 = -0.536(S), Expected = 0.70, Std = 0.3000, ChiSquare = 3.7887e-05 1.I66 HD13 = -0.536(S), Expected = 0.70, Std = 0.3000, ChiSquare = 3.7887e-05