Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.S1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.98 T 0.01 C Shift Assignments>> C :: 175.582 CA :: 56.828 CB :: 65.209 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> HA :: 4.770 HB2 :: 3.838 HB3 :: 3.838 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.L2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.52 C 0.38 R 0.07 C Shift Assignments>> C :: 178.800 CA :: 59.040 CB :: 41.763 CG :: 27.170 CD1 :: 24.400 CD2 :: 25.100 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 9.174 HA :: 3.963 HB2 :: 1.756 HB3 :: 1.496 HG :: 1.600 HD11 :: 0.370 HD12 :: 0.370 HD13 :: 0.370 HD21 :: 0.700 HD22 :: 0.700 HD23 :: 0.700 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 :: 124.225 Ave N Shift Values>> N :: 121.98(4.07) 1.T3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.91 C 0.07 C Shift Assignments>> C :: 174.700 CA :: 63.011 CB :: 67.878 CG2 :: 22.350 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 :: 7.747 HA :: 4.776 HB :: 4.534 HG21 :: 1.240 HG22 :: 1.240 HG23 :: 1.240 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 :: 106.202 Ave N Shift Values>> N :: 115.7(5.05) 1.D4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.21 K 0.2 D 0.16 C 0.1 F 0.1 Y 0.08 R 0.08 N 0.02 HN Overlap>> 1.A88 1.A88 C Shift Assignments>> C :: 176.299 CA :: 55.723 CB :: 41.636 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 :: 7.525 HA :: 4.728 HB2 :: 2.800 HB3 :: 2.800 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 :: 118.485 Ave N Shift Values>> N :: 120.73(4.2) 1.I5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.82 C 0.16 C Shift Assignments>> C :: 174.500 CA :: 63.278 CB :: 41.522 CG1 :: 27.870 CG2 :: 17.960 CD1 :: 14.330 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 :: 7.403 HA :: 3.983 HB :: 1.747 HG12 :: 1.580 HG13 :: 1.740 HG21 :: 0.940 HG22 :: 0.940 HG23 :: 0.940 HD11 :: 0.860 HD12 :: 0.860 HD13 :: 0.860 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 :: 119.215 Ave N Shift Values>> N :: 121.6(4.72) 1.L6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.44 G 0.19 A 0.16 C 0.15 R 0.03 C Shift Assignments>> C :: 175.415 CA :: 51.954 CB :: 43.429 CG :: 26.390 CD1 :: 26.300 CD2 :: 22.300 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 :: 8.084 HA :: 4.660 HB2 :: 1.770 HB3 :: 1.570 HG :: 1.770 HD11 :: 1.119 HD12 :: 1.119 HD13 :: 1.119 HD21 :: 0.860 HD22 :: 0.860 HD23 :: 0.860 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 :: 117.407 Ave N Shift Values>> N :: 121.98(4.07) 1.S7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 55.070 CB :: 63.690 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.683 HA :: 4.893 HB2 :: 4.050 HB3 :: 3.890 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 115.000 Ave N Shift Values>> N :: 116.3(3.95) 1.P8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.73 C 0.26 C Shift Assignments>> C :: 179.306 CA :: 65.570 CB :: 32.320 CG :: 27.760 CD :: 51.260 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 :: 4.230 HB2 :: 2.468 HB3 :: 2.084 HG2 :: 2.306 HG3 :: 2.306 HD2 :: 4.057 HD3 :: 4.057 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.S9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 177.153 CA :: 61.184 CB :: 62.275 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.181 HA :: 4.254 HB2 :: 3.831 HB3 :: 3.831 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 112.985 Ave N Shift Values>> N :: 116.3(3.95) 1.D10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.24 F 0.24 C 0.19 D 0.1 L 0.07 I 0.06 N 0.03 K 0.02 E 0.01 C Shift Assignments>> C :: 178.369 CA :: 57.114 CB :: 39.635 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 :: 7.339 HA :: 4.475 HB2 :: 3.091 HB3 :: 2.802 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 :: 125.276 Ave N Shift Values>> N :: 120.73(4.2) 1.I11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.95 C 0.04 C Shift Assignments>> C :: 177.183 CA :: 66.343 CB :: 38.585 CG1 :: 29.330 CG2 :: 17.980 CD1 :: 14.290 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 :: 8.032 HA :: 3.140 HB :: 1.897 HG12 :: 1.840 HG13 :: 1.840 HG21 :: 1.019 HG22 :: 1.019 HG23 :: 1.019 HD11 :: 0.930 HD12 :: 0.930 HD13 :: 0.930 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 120.570 Ave N Shift Values>> N :: 121.6(4.72) 1.A12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.59 A 0.32 I 0.04 C 0.03 C Shift Assignments>> C :: 180.801 CA :: 55.325 CB :: 17.932 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.069 HA :: 4.007 HB1 :: 1.454 HB2 :: 1.454 HB3 :: 1.454 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 119.732 Ave N Shift Values>> N :: 123.23(3.7) 1.A13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.56 A 0.35 I 0.04 C 0.02 C Shift Assignments>> C :: 180.178 CA :: 55.128 CB :: 17.943 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.765 HA :: 3.964 HB1 :: 1.415 HB2 :: 1.415 HB3 :: 1.415 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.773 Ave N Shift Values>> N :: 123.23(3.7) 1.A14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.56 A 0.35 I 0.03 C 0.02 C Shift Assignments>> C :: 180.140 CA :: 55.092 CB :: 17.915 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.119 HA :: 3.682 HB1 :: 0.701 HB2 :: 0.701 HB3 :: 0.701 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 124.712 Ave N Shift Values>> N :: 123.23(3.7) 1.L15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 L 0.33 R 0.2 K 0.07 C Shift Assignments>> C :: 180.255 CA :: 57.452 CB :: 41.706 CG :: 27.700 CD1 :: 27.340 CD2 :: 24.840 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 :: 8.316 HA :: 4.228 HB2 :: 1.904 HB3 :: 1.505 HG :: 1.851 HD11 :: 0.923 HD12 :: 0.923 HD13 :: 0.923 HD21 :: 1.005 HD22 :: 1.005 HD23 :: 1.005 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 :: 118.960 Ave N Shift Values>> N :: 121.98(4.07) 1.R16 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> R 0.45 C 0.37 G 0.09 K 0.07 HN Overlap>> 1.A20 1.A20 C Shift Assignments>> C :: 179.354 CA :: 59.348 CB :: 30.156 CG :: 27.620 CD :: 43.480 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 :: 8.268 HA :: 4.065 HB2 :: 1.873 HB3 :: 1.873 HG2 :: 1.740 HG3 :: 1.600 HD2 :: 3.199 HD3 :: 3.199 HH11 :: 7.340 HH12 :: 7.340 HH21 :: 7.180 HH22 :: 7.180 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 :: 120.865 NH1 :: 124.000(A) NH2 :: 124.000(A) 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.D17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.3 L 0.23 C 0.12 K 0.1 F 0.07 Y 0.05 D 0.05 G 0.04 C Shift Assignments>> C :: 176.000 CA :: 56.921 CB :: 43.237 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 :: 7.584 HA :: 4.420 HB2 :: 2.668 HB3 :: 2.540 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 :: 117.296 Ave N Shift Values>> N :: 120.73(4.2) 1.C18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.17 L 0.16 Q 0.15 K 0.14 H 0.13 C 0.12 E 0.06 M 0.01 I 0.01 C Shift Assignments>> C :: 175.026 CA :: 55.109 CB :: 27.843 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.294 HA :: 5.708 HB2 :: 3.192 HB3 :: 2.926 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 :: 110.233 Ave N Shift Values>> N :: 119.95(4.79) 1.Q19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 Q 0.22 K 0.22 E 0.12 R 0.04 M 0.03 I 0.03 C Shift Assignments>> C :: 176.654 CA :: 59.450 CB :: 29.222 CG :: 33.770 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 7.107 HA :: 4.126 HB2 :: 2.271 HB3 :: 2.089 HG2 :: 2.475 HG3 :: 2.475 HE21 :: 7.577 HE22 :: 6.846 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 122.526 NE2 :: 111.500 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.A20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.86 M 0.11 C 0.01 HN Overlap>> 1.R16 1.R16 C Shift Assignments>> C :: 176.200 CA :: 50.166 CB :: 17.792 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.313 HA :: 4.630 HB1 :: 1.290 HB2 :: 1.290 HB3 :: 1.290 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.939 Ave N Shift Values>> N :: 123.23(3.7) 1.P21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.88 C 0.11 C Shift Assignments>> C :: 176.300 CA :: 64.474 CB :: 31.544 CG :: 28.060 CD :: 50.360 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 :: 4.018 HB2 :: 2.188 HB3 :: 1.868 HG2 :: 1.980 HG3 :: 1.980 HD2 :: 3.611 HD3 :: 3.611 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.D22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.26 C 0.22 F 0.21 I 0.18 E 0.06 D 0.01 L 0.01 C Shift Assignments>> C :: 175.251 CA :: 58.864 CB :: 38.430 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 :: 7.306 HA :: 4.444 HB2 :: 2.926 HB3 :: 2.926 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 :: 115.959 Ave N Shift Values>> N :: 120.73(4.2) 1.S23 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 :: 175.521 CA :: 59.161 CB :: 65.106 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.731 HA :: 4.496 HB2 :: 4.138 HB3 :: 3.580 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 112.120 Ave N Shift Values>> N :: 116.3(3.95) 1.F24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.28 Y 0.24 C 0.17 I 0.16 K 0.04 L 0.03 D 0.02 C Shift Assignments>> C :: 174.380 CA :: 59.334 CB :: 40.205 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 9.222 HA :: 4.395 HB2 :: 2.850 HB3 :: 2.850 HD1 :: 7.160 HD2 :: 7.160 HE1 :: 6.320 HE2 :: 6.320 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 :: 125.003 Ave N Shift Values>> N :: 120.69(4.18) 1.S25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.69 P 0.25 C 0.04 C Shift Assignments>> C :: 172.355 CA :: 53.247 CB :: 63.930 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.969 HA :: 4.490 HB2 :: 3.630 HB3 :: 3.490 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 123.085 Ave N Shift Values>> N :: 116.3(3.95) 1.P26 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Indeterminable PRTL>> P 0.89 C 0.09 C Shift Assignments>> C :: 175.264 CA :: 65.260 CB :: 31.368 CG :: 26.800 CD :: 50.060 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 :: 2.683(S) HB2 :: 1.436 HB3 :: 1.214 HG2 :: 1.704 HG3 :: 1.704 HD2 :: 3.141 HD3 :: 3.141 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.K27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.38 C 0.35 R 0.23 M 0.01 G 0.01 C Shift Assignments>> C :: 179.244 CA :: 59.772 CB :: 31.633 CG :: 25.000 CD :: 28.880 CE :: 42.100 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 :: 7.790 HA :: 3.767 HB2 :: 1.650 HB3 :: 1.650 HG2 :: 1.330 HG3 :: 1.330 HD2 :: 1.450 HD3 :: 1.450 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 :: 113.095 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.K28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 R 0.26 G 0.26 C Shift Assignments>> C :: 177.975 CA :: 59.202 CB :: 32.042 CG :: 28.830 CD :: 28.900 CE :: 44.300 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 :: 6.920 HA :: 3.760 HB2 :: 1.652 HB3 :: 1.652 HG2 :: 1.330 HG3 :: 1.330 HD2 :: 1.431 HD3 :: 1.431 HE2 :: 2.956 HE3 :: 2.956 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 :: 118.402 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.F29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.46 F 0.2 Y 0.16 C 0.15 C Shift Assignments>> C :: 180.600 CA :: 62.140 CB :: 39.830 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 :: 7.744 HA :: 3.930 HB2 :: 2.710 HB3 :: 2.620 HD1 :: 7.110 HD2 :: 7.110 HE1 :: 6.320 HE2 :: 6.320 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 :: 120.017 Ave N Shift Values>> N :: 120.69(4.18) 1.F30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.26 E 0.2 Y 0.2 I 0.14 F 0.11 M 0.02 K 0.01 C Shift Assignments>> C :: 177.300 CA :: 58.650 CB :: 37.120 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 :: 8.970 HA :: 4.589 HB2 :: 3.360 HB3 :: 3.270 HD1 :: 7.546 HD2 :: 7.546 HE1 :: 7.158 HE2 :: 7.158 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 :: 119.745 Ave N Shift Values>> N :: 120.69(4.18) 1.Q31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.27 K 0.25 Q 0.23 R 0.09 E 0.07 M 0.04 I 0.01 C Shift Assignments>> C :: 179.600 CA :: 58.650 CB :: 28.660 CG :: 33.330 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 7.928 HA :: 4.239 HB2 :: 2.212 HB3 :: 2.212 HG2 :: 2.487 HG3 :: 2.487 HE21 :: 7.477 HE22 :: 6.757 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 :: 119.441 NE2 :: 111.700 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.I32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.93 C 0.06 C Shift Assignments>> C :: 177.700 CA :: 65.280 CB :: 38.760 CG1 :: 28.600 CG2 :: 17.090 CD1 :: 13.880 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 :: 8.779 HA :: 3.514 HB :: 1.331 HG12 :: 1.791 HG13 :: 0.967 HG21 :: 0.680 HG22 :: 0.680 HG23 :: 0.680 HD11 :: 0.719 HD12 :: 0.719 HD13 :: 0.719 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 :: 121.500 Ave N Shift Values>> N :: 121.6(4.72) 1.S33 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.800 CA :: 60.900 CB :: 63.500 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.895 HA :: 3.505 HB2 :: 2.893(S) HB3 :: 2.893 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 108.856 Ave N Shift Values>> N :: 116.3(3.95) 1.G34 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 :: 175.453 CA :: 45.295 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.156 HA2 :: 4.323 HA3 :: 3.937 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.187 Ave N Shift Values>> N :: 109.91(4.29) 1.M35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.81 M 0.16 I 0.01 C Shift Assignments>> C :: 177.068 CA :: 60.354 CB :: 34.750 CG :: 34.600 CE :: 17.570 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 :: 8.069 HA :: 3.671 HB2 :: 2.140 HB3 :: 2.060 HG2 :: 3.001 HG3 :: 2.400 HE1 :: 2.338 HE2 :: 2.338 HE3 :: 2.338 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 120.977 Ave N Shift Values>> N :: 120.1(3.88) 1.S36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.700 CA :: 60.930 CB :: 63.440 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.910 HA :: 4.005 HB2 :: 3.677 HB3 :: 3.677 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 :: 108.977 Ave N Shift Values>> N :: 116.3(3.95) 1.K37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.42 C 0.34 R 0.19 M 0.02 G 0.01 C Shift Assignments>> C :: 176.900 CA :: 55.266 CB :: 32.983 CG :: 24.700 CD :: 28.770 CE :: 42.170 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 :: 6.991 HA :: 4.560 HB2 :: 2.056 HB3 :: 1.697 HG2 :: 1.402 HG3 :: 1.402 HD2 :: 1.670 HD3 :: 1.670 HE2 :: 2.970 HE3 :: 2.970 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 :: 118.238 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.K38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.41 C 0.3 K 0.23 G 0.03 C Shift Assignments>> C :: 175.600 CA :: 53.683 CB :: 31.421 CG :: 24.350 CD :: 26.910 CE :: 42.610 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 :: 7.339 HA :: 4.497 HB2 :: 1.959 HB3 :: 1.959 HG2 :: 1.069 HG3 :: 1.069 HD2 :: 1.598 HD3 :: 1.598 HE2 :: 2.990 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 :: 118.443 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.S39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.96 T 0.03 C Shift Assignments>> C :: 175.060 CA :: 57.117 CB :: 65.753 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.844 HA :: 4.452 HB2 :: 3.979 HB3 :: 3.979 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 :: 115.811 Ave N Shift Values>> N :: 116.3(3.95) 1.S40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.900 CA :: 62.348 CB :: 62.300 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 9.046 HA :: 3.920 HB2 :: 3.920 HB3 :: 3.920 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 115.790 Ave N Shift Values>> N :: 116.3(3.95) 1.S41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 177.600 CA :: 62.080 CB :: 62.100 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.420 HA :: 3.870 HB2 :: 3.870 HB3 :: 3.870 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 :: 115.800 Ave N Shift Values>> N :: 116.3(3.95) 1.Q42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.3 E 0.26 K 0.15 Q 0.14 I 0.08 M 0.04 R 0.01 HN Overlap>> 1.A74 1.A74 C Shift Assignments>> C :: 178.826 CA :: 59.080 CB :: 29.480 CG :: 35.090 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 7.690 HA :: 4.206 HB2 :: 2.520 HB3 :: 1.730 HG2 :: 2.380 HG3 :: 2.530 HE21 :: 7.856 HE22 :: 7.085 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 122.735 NE2 :: 113.600 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.L43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.53 C 0.36 R 0.08 C Shift Assignments>> C :: 179.300 CA :: 58.039 CB :: 41.692 CG :: 26.700 CD1 :: 26.200 CD2 :: 23.030 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 :: 8.737 HA :: 4.177 HB2 :: 2.056 HB3 :: 1.260 HG :: 1.810 HD11 :: 0.716 HD12 :: 0.716 HD13 :: 0.716 HD21 :: 0.876 HD22 :: 0.876 HD23 :: 0.876 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 :: 118.861 Ave N Shift Values>> N :: 121.98(4.07) 1.K44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.38 C 0.36 R 0.22 G 0.01 C Shift Assignments>> C :: 178.933 CA :: 59.685 CB :: 31.953 CG :: 25.800 CD :: 29.030 CE :: 42.050 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 :: 8.177 HA :: 4.118 HB2 :: 1.930 HB3 :: 1.930 HG2 :: 1.370 HG3 :: 1.370 HD2 :: 1.602 HD3 :: 1.602 HE2 :: 2.825 HE3 :: 2.825 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 120.464 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.E45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 E 0.3 I 0.18 K 0.1 Q 0.05 M 0.01 C Shift Assignments>> C :: 179.155 CA :: 59.399 CB :: 28.950 CG :: 35.860 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 :: 7.458 HA :: 4.124 HB2 :: 2.245 HB3 :: 2.075 HG2 :: 2.347 HG3 :: 2.347 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 :: 119.739 Ave N Shift Values>> N :: 120.68(3.68) 1.I46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.94 C 0.05 C Shift Assignments>> C :: 177.100 CA :: 65.920 CB :: 37.870 CG1 :: 29.330 CG2 :: 16.560 CD1 :: 13.990 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 :: 7.894 HA :: 3.516 HB :: 2.250 HG12 :: 2.130 HG13 :: 2.130 HG21 :: 1.030 HG22 :: 1.030 HG23 :: 1.030 HD11 :: 1.020 HD12 :: 1.020 HD13 :: 1.020 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 :: 119.130 Ave N Shift Values>> N :: 121.6(4.72) 1.F47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.6 C 0.14 F 0.12 Y 0.11 C Shift Assignments>> C :: 175.700 CA :: 62.950 CB :: 38.560 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 :: 8.731 HA :: 3.130 HB2 :: 2.890 HB3 :: 2.890 HD1 :: 6.550 HD2 :: 6.550 HE1 :: 6.510 HE2 :: 6.510 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 :: 121.067 Ave N Shift Values>> N :: 120.69(4.18) 1.R48 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> R 0.43 C 0.37 G 0.11 K 0.07 C Shift Assignments>> C :: 178.400 CA :: 59.310 CB :: 30.310 CG :: 27.850 CD :: 43.580 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 :: 7.854 HA :: 3.891 HB2 :: 1.924 HB3 :: 1.924 HG2 :: 1.663 HG3 :: 1.663 HD2 :: 3.188 HD3 :: 3.188 HH11 :: 7.560 HH12 :: 7.560 HH21 :: 7.395 HH22 :: 7.395 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 :: 115.474 NH1 :: 124.300(A) NH2 :: 124.300(A) 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.I49 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 :: 177.500 CA :: 64.040 CB :: 38.180 CG1 :: 28.910 CG2 :: 16.930 CD1 :: 13.870 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 :: 7.272 HA :: 3.530 HB :: 1.830 HG12 :: 1.780 HG13 :: 0.960 HG21 :: 0.680 HG22 :: 0.680 HG23 :: 0.680 HD11 :: 0.720 HD12 :: 0.720 HD13 :: 0.720 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 :: 117.976 Ave N Shift Values>> N :: 121.6(4.72) 1.L50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.47 C 0.38 R 0.11 A 0.02 C Shift Assignments>> C :: 174.800 CA :: 56.510 CB :: 41.590 CG :: 26.200 CD1 :: 27.030 CD2 :: 22.540 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 :: 7.421 HA :: 3.730 HB2 :: 1.360 HB3 :: 0.960 HG :: 1.670 HD11 :: 0.670 HD12 :: 0.670 HD13 :: 0.670 HD21 :: 0.500 HD22 :: 0.500 HD23 :: 0.500 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 :: 118.979 Ave N Shift Values>> N :: 121.98(4.07) 1.D51 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> N 0.51 C 0.16 D 0.15 Y 0.06 F 0.04 L 0.02 E 0.01 C Shift Assignments>> C :: 176.800 CA :: 52.460 CB :: 38.540 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 :: 7.661 HA :: 4.312 HB2 :: 2.307 HB3 :: 1.401(S) 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 :: 118.900 Ave N Shift Values>> N :: 120.73(4.2) 1.N52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.22 C 0.21 F 0.19 D 0.11 N 0.1 L 0.05 I 0.04 E 0.03 C Shift Assignments>> C :: 175.800 CA :: 56.220 CB :: 38.933 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 :: 7.789 HA :: 4.170 HB2 :: 2.642 HB3 :: 2.642 HD21 :: 7.747 HD22 :: 6.802 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 122.359 ND2 :: 113.600 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.D53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.43 D 0.22 C 0.14 Y 0.06 F 0.06 L 0.04 C Shift Assignments>> C :: 175.700 CA :: 52.798 CB :: 39.173 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 :: 8.445 HA :: 4.490 HB2 :: 2.910 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 :: 116.638 Ave N Shift Values>> N :: 120.73(4.2) 1.Q54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 K 0.24 Q 0.19 R 0.07 E 0.05 I 0.02 M 0.02 C Shift Assignments>> C :: 175.900 CA :: 56.857 CB :: 26.265 CG :: 34.390 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 7.845 HA :: 3.851 HB2 :: 2.141 HB3 :: 2.141 HG2 :: 2.238 HG3 :: 2.238 HE21 :: 7.569 HE22 :: 6.672 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 :: 116.339 NE2 :: 114.300 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.S55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.300 CA :: 59.144 CB :: 64.642 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 9.328 HA :: 4.240 HB2 :: 4.001 HB3 :: 3.700 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 118.156 Ave N Shift Values>> N :: 116.3(3.95) 1.G56 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> G 0.6 L 0.15 R 0.09 C 0.09 F 0.01 D 0.01 C Shift Assignments>> C :: 172.300 CA :: 44.827 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 10.818(S) HA2 :: 4.104 HA3 :: 3.384 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 115.961 Ave N Shift Values>> N :: 109.91(4.29) 1.F57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.3 L 0.27 C 0.12 G 0.07 K 0.06 D 0.05 F 0.05 Y 0.03 C Shift Assignments>> C :: 173.700 CA :: 56.271 CB :: 43.574 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 :: 7.873 HA :: 5.409 HB2 :: 2.730 HB3 :: 2.620 HD1 :: 6.920 HD2 :: 6.920 HE1 :: 7.360 HE2 :: 7.360 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 :: 115.732 Ave N Shift Values>> N :: 120.69(4.18) 1.I58 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 :: 176.000 CA :: 60.757 CB :: 39.567 CG1 :: 26.190 CG2 :: 17.610 CD1 :: 14.240 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 :: 9.119 HA :: 4.307 HB :: 1.598 HG12 :: 1.228 HG13 :: 0.503 HG21 :: 0.703 HG22 :: 0.703 HG23 :: 0.703 HD11 :: 0.330 HD12 :: 0.330 HD13 :: 0.330 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 :: 119.499 Ave N Shift Values>> N :: 121.6(4.72) 1.E59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 E 0.36 M 0.15 I 0.02 K 0.02 Q 0.01 C Shift Assignments>> C :: 177.400 CA :: 55.565 CB :: 31.080 CG :: 36.850 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 :: 8.665 HA :: 4.613 HB2 :: 2.350 HB3 :: 1.980 HG2 :: 2.301 HG3 :: 2.301 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 :: 125.939 Ave N Shift Values>> N :: 120.68(3.68) 1.E60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 I 0.3 E 0.25 K 0.05 Q 0.02 M 0.01 C Shift Assignments>> C :: 178.100 CA :: 60.964 CB :: 29.460 CG :: 35.950 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 :: 8.864 HA :: 3.606 HB2 :: 2.011 HB3 :: 2.011 HG2 :: 2.183 HG3 :: 2.183 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 :: 122.098 Ave N Shift Values>> N :: 120.68(3.68) 1.D61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.2 Y 0.17 C 0.14 K 0.13 L 0.13 D 0.11 I 0.03 R 0.02 N 0.02 C Shift Assignments>> C :: 177.200 CA :: 57.060 CB :: 40.740 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 :: 8.701 HA :: 4.296 HB2 :: 2.644 HB3 :: 2.644 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 :: 115.192 Ave N Shift Values>> N :: 120.73(4.2) 1.E62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.38 C 0.36 M 0.1 I 0.06 K 0.05 Q 0.02 C Shift Assignments>> C :: 179.600 CA :: 57.060 CB :: 30.518 CG :: 36.580 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 :: 7.387 HA :: 4.455 HB2 :: 2.315 HB3 :: 2.095 HG2 :: 2.400 HG3 :: 2.400 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 :: 115.629 Ave N Shift Values>> N :: 120.68(3.68) 1.L63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.62 C 0.35 R 0.01 C Shift Assignments>> C :: 177.800 CA :: 57.101 CB :: 41.826 CG :: 25.850 CD1 :: 24.180 CD2 :: 23.310 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 :: 7.937 HA :: 3.838 HB2 :: 1.591 HB3 :: 1.296 HG :: 1.436 HD11 :: 0.344 HD12 :: 0.344 HD13 :: 0.344 HD21 :: 0.130 HD22 :: 0.130 HD23 :: 0.130 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 :: 122.232 Ave N Shift Values>> N :: 121.98(4.07) 1.K64 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.41 K 0.25 R 0.24 M 0.07 C Shift Assignments>> C :: 177.300 CA :: 58.384 CB :: 31.047 CG :: 22.760 CD :: 29.280 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 :: 7.339 HA :: 3.917 HB2 :: 1.648 HB3 :: 1.450 HG2 :: 0.319(S) HG3 :: 0.871 HD2 :: 1.634 HD3 :: 1.438 HE2 :: 2.803 HE3 :: 2.803 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 :: 113.917 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.Y65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 Y 0.23 F 0.15 E 0.15 I 0.12 M 0.02 N 0.01 D 0.01 C Shift Assignments>> C :: 174.900 CA :: 58.070 CB :: 37.680 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 :: 7.225 HA :: 4.541 HB2 :: 3.459 HB3 :: 2.681 HD1 :: 7.184 HD2 :: 7.184 HE1 :: 6.831 HE2 :: 6.831 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 :: 118.492 Ave N Shift Values>> N :: 120.79(4.69) 1.F66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.35 F 0.21 C 0.2 Y 0.12 K 0.03 R 0.03 G 0.02 C Shift Assignments>> C :: 176.400 CA :: 62.828 CB :: 41.906 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 :: 7.749 HA :: 4.056 HB2 :: 3.584 HB3 :: 2.481 HD1 :: 6.900 HD2 :: 6.900 HE1 :: 6.810 HE2 :: 6.810 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 :: 119.306 Ave N Shift Values>> N :: 120.69(4.18) 1.L67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.54 C 0.39 R 0.04 C Shift Assignments>> C :: 180.400 CA :: 57.619 CB :: 41.083 CG :: 26.900 CD1 :: 25.790 CD2 :: 22.710 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 :: 8.467 HA :: 3.831 HB2 :: 1.992 HB3 :: 1.230 HG :: 1.438 HD11 :: 0.780 HD12 :: 0.780 HD13 :: 0.780 HD21 :: 0.520 HD22 :: 0.520 HD23 :: 0.520 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 :: 112.139 Ave N Shift Values>> N :: 121.98(4.07) 1.Q68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 Q 0.24 K 0.19 E 0.1 R 0.06 I 0.02 M 0.01 C Shift Assignments>> C :: 178.100 CA :: 56.580 CB :: 27.160 CG :: 34.500 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 7.376 HA :: 4.629 HB2 :: 2.184 HB3 :: 2.022 HG2 :: 2.373 HG3 :: 2.373 HE21 :: 7.448 HE22 :: 6.607 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 :: 116.122 NE2 :: 108.600 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.R69 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> K 0.33 L 0.27 C 0.22 R 0.15 HN Overlap>> 1.F70 1.F70 C Shift Assignments>> C :: 176.400 CA :: 56.044 CB :: 28.197 CG :: 26.010 CD :: 41.950 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 :: 7.481 HA :: 3.891 HB2 :: 1.600 HB3 :: 1.247 HG2 :: 1.840 HG3 :: 1.470 HD2 :: 2.989 HD3 :: 2.989 HH11 :: 7.380 HH12 :: 7.380 HH21 :: 7.230 HH22 :: 7.230 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 :: 115.836 NH1 :: 124.300(A) NH2 :: 124.300(A) 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.F70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.25 Y 0.25 I 0.24 C 0.18 E 0.01 L 0.01 HN Overlap>> 1.R69 1.R69 C Shift Assignments>> C :: 176.100 CA :: 59.780 CB :: 39.280 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 :: 7.512 HA :: 4.049 HB2 :: 3.278 HB3 :: 2.904 HD1 :: 7.269 HD2 :: 7.269 HE1 :: 6.486 HE2 :: 6.486 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 :: 115.800 Ave N Shift Values>> N :: 120.69(4.18) 1.E71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 E 0.22 M 0.2 I 0.01 C Shift Assignments>> C :: 175.700 CA :: 56.674 CB :: 33.083 CG :: 36.530 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 :: 7.639 HA :: 4.264 HB2 :: 1.928 HB3 :: 1.782 HG2 :: 2.194 HG3 :: 2.194 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 :: 120.321 Ave N Shift Values>> N :: 120.68(3.68) 1.S72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.300 CA :: 61.645 CB :: 62.816 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.762 HA :: 4.239 HB2 :: 3.875 HB3 :: 3.875 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 :: 122.427 Ave N Shift Values>> N :: 116.3(3.95) 1.G73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.69 L 0.12 C 0.08 R 0.06 F 0.01 C Shift Assignments>> C :: 174.300 CA :: 45.048 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.683 HA2 :: 4.133 HA3 :: 3.715 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.265 Ave N Shift Values>> N :: 109.91(4.29) 1.A74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.68 M 0.16 L 0.08 C 0.06 HN Overlap>> 1.Q42 1.Q42 C Shift Assignments>> C :: 175.900 CA :: 51.908 CB :: 21.003 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.737 HA :: 4.289 HB1 :: 1.443 HB2 :: 1.443 HB3 :: 1.443 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 122.720 Ave N Shift Values>> N :: 123.23(3.7) 1.R75 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> R 0.46 C 0.33 K 0.14 G 0.04 HN Overlap>> 1.D90 1.D90 C Shift Assignments>> C :: 175.200 CA :: 54.871 CB :: 30.688 CG :: 27.020 CD :: 42.880 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 :: 8.266 HA :: 4.477 HB2 :: 1.990 HB3 :: 1.765 HG2 :: 1.457 HG3 :: 1.257 HD2 :: 3.238 HD3 :: 3.071 HH11 :: 6.670 HH12 :: 6.670 HH21 :: 6.520 HH22 :: 6.520 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 :: 117.249 NH1 :: 124.400(A) NH2 :: 124.400(A) 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.V76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.69 C 0.3 C Shift Assignments>> C :: 177.100 CA :: 61.748 CB :: 32.899 CG1 :: 21.690 CG2 :: 20.680 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 7.940 HA :: 3.983 HB :: 1.904 HG11 :: 0.860 HG12 :: 0.860 HG13 :: 0.860 HG21 :: 0.890 HG22 :: 0.890 HG23 :: 0.890 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 :: 115.352 Ave N Shift Values>> N :: 121.02(4.96) 1.L77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.54 C 0.26 R 0.11 A 0.04 G 0.02 C Shift Assignments>> C :: 178.000 CA :: 55.033 CB :: 42.559 CG :: 27.130 CD1 :: 25.560 CD2 :: 22.650 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 :: 8.385 HA :: 4.470 HB2 :: 1.663 HB3 :: 1.472 HG :: 1.590 HD11 :: 0.397 HD12 :: 0.397 HD13 :: 0.397 HD21 :: 0.238 HD22 :: 0.238 HD23 :: 0.238 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 :: 124.327 Ave N Shift Values>> N :: 121.98(4.07) 1.T78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.86 C 0.13 C Shift Assignments>> C :: 175.900 CA :: 60.656 CB :: 71.148 CG2 :: 21.810 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 :: 9.891 HA :: 4.287 HB :: 4.816 HG21 :: 1.324 HG22 :: 1.324 HG23 :: 1.324 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 112.913 Ave N Shift Values>> N :: 115.7(5.05) 1.A79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.59 A 0.32 I 0.04 C 0.03 C Shift Assignments>> C :: 180.700 CA :: 55.342 CB :: 17.953 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.963 HA :: 4.214 HB1 :: 1.446 HB2 :: 1.446 HB3 :: 1.446 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 124.352 Ave N Shift Values>> N :: 123.23(3.7) 1.S80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 177.500 CA :: 61.370 CB :: 62.490 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.451 HA :: 4.226 HB2 :: 3.897 HB3 :: 3.897 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 113.084 Ave N Shift Values>> N :: 116.3(3.95) 1.E81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.55 I 0.23 E 0.18 M 0.02 C Shift Assignments>> C :: 179.800 CA :: 59.277 CB :: 31.430 CG :: 38.510 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 :: 7.970 HA :: 4.122 HB2 :: 2.633 HB3 :: 1.864 HG2 :: 2.839 HG3 :: 2.521 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 :: 122.940 Ave N Shift Values>> N :: 120.68(3.68) 1.T82 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 :: 176.300 CA :: 67.516 CB :: 67.500 CG2 :: 22.500 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 :: 8.780 HA :: 3.728 HB :: 4.219 HG21 :: 1.070 HG22 :: 1.070 HG23 :: 1.070 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 :: 114.282 Ave N Shift Values>> N :: 115.7(5.05) 1.K83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.4 C 0.36 R 0.2 M 0.01 G 0.01 C Shift Assignments>> C :: 179.700 CA :: 59.637 CB :: 32.304 CG :: 24.970 CD :: 28.930 CE :: 42.200 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 :: 7.941 HA :: 3.996 HB2 :: 1.956 HB3 :: 1.956 HG2 :: 1.518 HG3 :: 1.518 HD2 :: 1.653 HD3 :: 1.653 HE2 :: 2.949 HE3 :: 2.949 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 :: 121.808 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.T84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.98 C 0.01 C Shift Assignments>> C :: 176.500 CA :: 66.285 CB :: 68.650 CG2 :: 21.800 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 :: 8.093 HA :: 3.948 HB :: 4.283 HG21 :: 1.250 HG22 :: 1.250 HG23 :: 1.250 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 116.355 Ave N Shift Values>> N :: 115.7(5.05) 1.F85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.27 F 0.25 C 0.2 I 0.18 E 0.03 L 0.01 D 0.01 C Shift Assignments>> C :: 177.500 CA :: 58.982 CB :: 39.009 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 :: 8.056 HA :: 4.274 HB2 :: 3.516 HB3 :: 3.243 HD1 :: 7.080 HD2 :: 7.080 HE1 :: 6.580 HE2 :: 6.580 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 124.340 Ave N Shift Values>> N :: 120.69(4.18) 1.L86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 C 0.35 R 0.06 G 0.01 C Shift Assignments>> C :: 178.400 CA :: 58.500 CB :: 42.010 CG :: 26.880 CD1 :: 24.340 CD2 :: 25.000 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 :: 8.324 HA :: 3.825 HB2 :: 1.727 HB3 :: 1.545 HG :: 1.430 HD11 :: 0.710 HD12 :: 0.710 HD13 :: 0.710 HD21 :: 0.700 HD22 :: 0.700 HD23 :: 0.700 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 :: 118.384 Ave N Shift Values>> N :: 121.98(4.07) 1.A87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.5 M 0.44 C 0.02 I 0.01 C Shift Assignments>> C :: 179.400 CA :: 54.332 CB :: 18.277 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.108 HA :: 4.179 HB1 :: 1.470 HB2 :: 1.470 HB3 :: 1.470 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 118.448 Ave N Shift Values>> N :: 123.23(3.7) 1.A88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.63 M 0.32 C 0.02 HN Overlap>> 1.D4 1.D4 C Shift Assignments>> C :: 177.800 CA :: 53.579 CB :: 18.712 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.587 HA :: 4.259 HB1 :: 1.544 HB2 :: 1.544 HB3 :: 1.544 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 118.568 Ave N Shift Values>> N :: 123.23(3.7) 1.A89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.36 A 0.28 M 0.16 C 0.12 K 0.03 C Shift Assignments>> C :: 177.100 CA :: 52.545 CB :: 22.306 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.667 HA :: 4.497 HB1 :: 1.481 HB2 :: 1.481 HB3 :: 1.481 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 119.138 Ave N Shift Values>> N :: 123.23(3.7) 1.D90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.3 N 0.2 L 0.12 C 0.12 F 0.09 Y 0.08 K 0.04 HN Overlap>> 1.R75 1.R75 C Shift Assignments>> C :: 176.500 CA :: 53.973 CB :: 40.303 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 :: 8.289 HA :: 4.622 HB2 :: 2.836 HB3 :: 2.457 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 :: 117.199 Ave N Shift Values>> N :: 120.73(4.2) 1.H91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.17 Q 0.16 K 0.14 E 0.14 R 0.13 C 0.13 M 0.05 I 0.02 L 0.01 C Shift Assignments>> C :: 175.600 CA :: 56.300 CB :: 29.509 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 :: 8.734 HA :: 4.662 HB2 :: 3.269 HB3 :: 3.269 HD2 :: 7.336 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 :: 122.737 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.D92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.26 L 0.16 C 0.12 F 0.1 N 0.1 K 0.09 Y 0.09 R 0.01 C Shift Assignments>> C :: 177.200 CA :: 54.742 CB :: 40.740 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 :: 8.805 HA :: 4.609 HB2 :: 2.677 HB3 :: 2.677 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 :: 119.209 Ave N Shift Values>> N :: 120.73(4.2) 1.G93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.78 C 0.14 L 0.04 C Shift Assignments>> C :: 175.000 CA :: 46.697 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.373 HA2 :: 3.882 HA3 :: 3.882 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.994 Ave N Shift Values>> N :: 109.91(4.29) 1.D94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.31 N 0.17 L 0.15 C 0.11 F 0.07 K 0.07 Y 0.06 R 0.01 C Shift Assignments>> C :: 177.400 CA :: 53.587 CB :: 40.743 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 :: 8.631 HA :: 4.543 HB2 :: 2.747 HB3 :: 2.505 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 :: 120.219 Ave N Shift Values>> N :: 120.73(4.2) 1.G95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.12 L 0.05 C Shift Assignments>> C :: 172.595 CA :: 46.386 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.620 HA2 :: 3.964 HA3 :: 3.549 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 111.378 Ave N Shift Values>> N :: 109.91(4.29) 1.K96 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.52 K 0.36 R 0.04 M 0.03 A 0.02 C Shift Assignments>> C :: 174.500 CA :: 54.486 CB :: 35.640 CG :: 23.530 CD :: 29.001 CE :: 41.490 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 :: 7.605 HA :: 4.759 HB2 :: 1.500 HB3 :: 1.440 HG2 :: 0.885 HG3 :: 0.885 HD2 :: 0.760(S) HD3 :: 0.760(S) HE2 :: 2.170(S) HE3 :: 1.980(S) Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 116.536 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.I97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.69 C 0.3 C Shift Assignments>> C :: 176.200 CA :: 60.785 CB :: 40.658 CG1 :: 26.880 CG2 :: 17.600 CD1 :: 14.800 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 :: 8.638 HA :: 4.547 HB :: 1.920 HG12 :: 1.550 HG13 :: 0.800 HG21 :: 1.120 HG22 :: 1.120 HG23 :: 1.120 HD11 :: 0.650 HD12 :: 0.650 HD13 :: 0.650 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 :: 119.107 Ave N Shift Values>> N :: 121.6(4.72) 1.G98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.37 L 0.23 R 0.21 C 0.1 F 0.02 D 0.02 Y 0.01 C Shift Assignments>> C :: 174.094 CA :: 44.310 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.088 HA2 :: 4.785 HA3 :: 3.937 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 114.979 Ave N Shift Values>> N :: 109.91(4.29) 1.A99 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> M 0.58 A 0.3 I 0.05 C 0.04 V 0.01 C Shift Assignments>> C :: 180.500 CA :: 55.685 CB :: 18.598 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.023 HA :: 2.410(S) HB1 :: 0.780 HB2 :: 0.780 HB3 :: 0.780 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 122.123 Ave N Shift Values>> N :: 123.23(3.7) 1.E100 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 I 0.31 E 0.26 K 0.05 Q 0.01 C Shift Assignments>> C :: 179.100 CA :: 59.795 CB :: 28.508 CG :: 36.570 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 :: 8.464 HA :: 3.937 HB2 :: 1.965 HB3 :: 1.965 HG2 :: 2.255 HG3 :: 2.255 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 117.535 Ave N Shift Values>> N :: 120.68(3.68) 1.E101 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 I 0.34 E 0.25 K 0.01 M 0.01 C Shift Assignments>> C :: 179.800 CA :: 59.546 CB :: 29.816 CG :: 37.820 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 :: 8.056 HA :: 4.019 HB2 :: 2.375 HB3 :: 2.199 HG2 :: 2.430 HG3 :: 2.430 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 :: 120.410 Ave N Shift Values>> N :: 120.68(3.68) 1.F102 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.43 F 0.21 Y 0.17 C 0.15 C Shift Assignments>> C :: 175.500 CA :: 61.923 CB :: 39.930 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 :: 8.639 HA :: 4.001 HB2 :: 3.120 HB3 :: 3.120 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 :: 120.792 Ave N Shift Values>> N :: 120.69(4.18) 1.Q103 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.31 K 0.24 Q 0.2 E 0.07 R 0.07 M 0.04 I 0.02 P 0.01 C Shift Assignments>> C :: 177.100 CA :: 59.807 CB :: 29.217 CG :: 33.240 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 7.966 HA :: 3.419 HB2 :: 2.100 HB3 :: 2.100 HG2 :: 2.230 HG3 :: 2.230 HE21 :: 7.259 HE22 :: 6.870 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 :: 117.630 NE2 :: 110.800 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.E104 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.33 C 0.32 I 0.13 K 0.1 Q 0.06 M 0.03 C Shift Assignments>> C :: 178.900 CA :: 58.980 CB :: 29.485 CG :: 35.890 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 :: 7.969 HA :: 3.913 HB2 :: 2.014 HB3 :: 2.014 HG2 :: 2.369 HG3 :: 2.216 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 :: 116.874 Ave N Shift Values>> N :: 120.68(3.68) 1.M105 Overall: Anomalous Typing: Suspicious SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.84 I 0.11 A 0.02 G 0.01 C Shift Assignments>> C :: 177.900 CA :: 58.415 CB :: 31.946 CG :: 41.840(A) CE :: 17.650 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 :: 7.862 HA :: 4.166 HB2 :: 2.175 HB3 :: 2.175 HG2 :: 2.600 HG3 :: 2.480 HE1 :: 1.968 HE2 :: 1.968 HE3 :: 1.968 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 :: 118.451 Ave N Shift Values>> N :: 120.1(3.88) 1.V106 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> V 0.85 C 0.14 C Shift Assignments>> C :: 177.100 CA :: 64.952 CB :: 31.325 CG1 :: 23.770 CG2 :: 21.320 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 7.536 HA :: 2.970 HB :: 1.380 HG11 :: 0.296 HG12 :: 0.296 HG13 :: 0.296 HG21 :: -0.670(S) HG22 :: -0.670(S) HG23 :: -0.670(S) 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 :: 119.091 Ave N Shift Values>> N :: 121.02(4.96) 1.Q107 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 Q 0.22 K 0.2 E 0.2 M 0.05 R 0.02 I 0.01 C Shift Assignments>> C :: 175.800 CA :: 56.730 CB :: 29.200 CG :: 34.660 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 7.497 HA :: 4.250 HB2 :: 2.091 HB3 :: 1.930 HG2 :: 2.376 HG3 :: 2.214 HE21 :: 7.237 HE22 :: 6.661 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 115.119 NE2 :: 110.600 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.S108 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.95 T 0.04 C Shift Assignments>> C :: 179.100 CA :: 60.947 CB :: 64.953 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.449 HA :: 4.200 HB2 :: 3.950 HB3 :: 3.950 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 :: 120.686 Ave N Shift Values>> N :: 116.3(3.95) ########################################################################### Overall Results: #Consistent: 95 #Clerical: 0 #Suspicious: 8 #Anomalous: 5 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 107 #Suspicious: 1 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 108 #Suspicious: 0 C Shift Results: #Consistent: 430 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 1 H Shift Results: #Consistent: 736 #Duplicate: 0 #Unknown: 0 #Suspicious: 13 #Anomalous: 0 N Shift Results: #Consistent: 112 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 8 Error Summary: 1.R16 NH1 = 124.000(A), Expected = 74.78, Std = 11.3800, ChiSquare = 1.5244e-05 1.R16 NH2 = 124.000(A), Expected = 75.84, Std = 11.4400, ChiSquare = 2.5561e-05 1.P26 HA = 2.683(S), Expected = 4.41, Std = 0.3600, ChiSquare = 1.6088e-06 1.S33 HB2 = 2.893(S), Expected = 3.88, Std = 0.2900, ChiSquare = 6.6541e-04 1.R48 NH1 = 124.300(A), Expected = 74.78, Std = 11.3800, ChiSquare = 1.3521e-05 1.R48 NH2 = 124.300(A), Expected = 75.84, Std = 11.4400, ChiSquare = 2.2752e-05 1.D51 HB3 = 1.401(S), Expected = 2.70, Std = 0.2900, ChiSquare = 7.4885e-06 1.G56 H = 10.818(S), Expected = 8.34, Std = 0.7400, ChiSquare = 8.1207e-04 1.K64 HG2 = 0.319(S), Expected = 1.38, Std = 0.2700, ChiSquare = 8.5077e-05 1.R69 NH1 = 124.300(A), Expected = 74.78, Std = 11.3800, ChiSquare = 1.3521e-05 1.R69 NH2 = 124.300(A), Expected = 75.84, Std = 11.4400, ChiSquare = 2.2752e-05 1.R75 NH1 = 124.400(A), Expected = 74.78, Std = 11.3800, ChiSquare = 1.2990e-05 1.R75 NH2 = 124.400(A), Expected = 75.84, Std = 11.4400, ChiSquare = 2.1883e-05 1.K96 HD2 = 0.760(S), Expected = 1.61, Std = 0.2500, ChiSquare = 6.7386e-04 1.K96 HD3 = 0.760(S), Expected = 1.61, Std = 0.2500, ChiSquare = 6.7386e-04 1.K96 HE2 = 2.170(S), Expected = 2.93, Std = 0.2000, ChiSquare = 1.4470e-04 1.K96 HE3 = 1.980(S), Expected = 2.93, Std = 0.2000, ChiSquare = 2.0342e-06 1.A99 HA = 2.410(S), Expected = 4.26, Std = 0.4200, ChiSquare = 1.0590e-05 1.M105 Typing: Suspicious 1.M105 CG = 41.840(A), Expected = 32.07, Std = 1.4500, ChiSquare = 1.6066e-11 1.V106 HG21 = -0.670(S), Expected = 0.83, Std = 0.2900, ChiSquare = 2.3109e-07 1.V106 HG22 = -0.670(S), Expected = 0.83, Std = 0.2900, ChiSquare = 2.3109e-07 1.V106 HG23 = -0.670(S), Expected = 0.83, Std = 0.2900, ChiSquare = 2.3109e-07