Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.T1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.89 C 0.1 HN Overlap>> 2.S14 2.S19 2.S14 2.S19 C Shift Assignments>> C :: 174.500 CA :: 61.889 CB :: 69.780 CG2 :: 21.736 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.180 HA :: 4.354 HB :: 4.259 HG21 :: 1.192 HG22 :: 1.192 HG23 :: 1.192 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 115.744 Ave N Shift Values>> N :: 115.42(4.75) 1.R2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.47 C 0.38 K 0.1 M 0.02 Q 0.02 C Shift Assignments>> C :: 176.172 CA :: 56.323 CB :: 30.921 CG :: 26.992 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.243 HA :: 4.343 HB2 :: 1.833 HB3 :: 1.731 HG2 :: 1.605 HG3 :: 1.605 HD2 :: 3.140 HD3 :: 3.140 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 123.283 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.K3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.11 M 0.1 R 0.1 K 0.1 L 0.08 E 0.08 W 0.07 C 0.07 F 0.06 Y 0.06 D 0.04 S 0.03 N 0.01 A 0.01 HN Overlap>> 1.R5 2.V11 1.R5 2.V11 C Shift Assignments>> C :: 176.332 CA :: 56.432 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.357 HA :: 4.300 HB2 :: 1.726 HB3 :: 1.726 HG2 :: 1.418 HG3 :: 1.418 HD2 :: 1.636 HD3 :: 1.636 HE2 :: 2.962 HE3 :: 2.962 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 122.807 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent HN Overlap>> 2.V11 2.V11 C Shift Assignments>> C :: 176.289 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.373 HA :: 4.301 HG2 :: 1.426 HG3 :: 1.426 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 122.942 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.R5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.18 C 0.15 M 0.15 W 0.14 E 0.13 K 0.11 Q 0.11 V 0.01 HN Overlap>> 1.K3 1.K3 C Shift Assignments>> C :: 175.654 CA :: 56.064 CB :: 31.102 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.453 HA :: 4.305 HB2 :: 1.742 HB3 :: 1.742 HG2 :: 1.576 HG3 :: 1.576 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 122.849 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.C6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.18 Q 0.17 C 0.13 K 0.13 L 0.12 W 0.11 E 0.09 I 0.03 M 0.01 C Shift Assignments>> CA :: 56.290 CB :: 27.907 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.585 HA :: 4.583 HB2 :: 2.860 HB3 :: 2.860 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 123.423 Ave N Shift Values>> N :: 120.17(4.64) 1.P7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.44 V 0.37 C 0.12 W 0.02 I 0.01 C Shift Assignments>> C :: 175.747 CA :: 63.521 CB :: 31.947 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.382 HB2 :: 2.040 HB3 :: 1.628 HD2 :: 3.682 HD3 :: 3.682 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.Y8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.68 C 0.31 C Shift Assignments>> C :: 176.886 CA :: 56.647 CB :: 39.956 CD1 :: 133.774 CE1 :: 118.206 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 7.563 HA :: 4.892 HB2 :: 3.045 HB3 :: 2.729 HD1 :: 7.018 HD2 :: 7.018 HE1 :: 6.755 HE2 :: 6.755 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 117.766 Ave N Shift Values>> N :: 120.52(4.2) 1.T9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.82 C 0.17 C Shift Assignments>> C :: 175.656 CA :: 60.913 CB :: 71.232 CG2 :: 21.910 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 9.299 HA :: 4.489 HB :: 4.845 HG21 :: 1.368 HG22 :: 1.368 HG23 :: 1.368 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 115.089 Ave N Shift Values>> N :: 115.42(4.75) 1.K10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 V 0.23 K 0.12 W 0.07 M 0.07 Q 0.06 R 0.06 E 0.03 P 0.02 C Shift Assignments>> C :: 178.425 CA :: 60.032 CB :: 32.894 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 9.029 HA :: 4.090 HB2 :: 1.898 HB3 :: 1.898 HE2 :: 2.995 HE3 :: 2.995 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 123.297 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Y11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.64 C 0.35 C Shift Assignments>> C :: 177.001 CA :: 61.525 CB :: 38.745 CD1 :: 133.434 CE1 :: 118.521 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.357 HA :: 4.166 HB2 :: 3.235 HB3 :: 2.788 HD1 :: 7.064 HD2 :: 7.064 HE1 :: 6.760 HE2 :: 6.760 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 118.419 Ave N Shift Values>> N :: 120.52(4.2) 1.Q12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.13 C 0.13 Y 0.11 F 0.11 W 0.09 I 0.07 E 0.05 V 0.05 T 0.05 K 0.04 R 0.04 Q 0.03 M 0.02 L 0.01 HN Overlap>> 1.R36 1.R36 C Shift Assignments>> C :: 177.481 CA :: 59.406 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 7.771 HA :: 3.529 HB2 :: 2.620 HB3 :: 1.595 HG2 :: 2.738 HG3 :: 2.738 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 116.194 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.T13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.96 C 0.03 C Shift Assignments>> C :: 175.604 CA :: 67.361 CB :: 68.509 CG2 :: 22.465 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.497 HA :: 3.404 HB :: 4.321 HG21 :: 1.325 HG22 :: 1.325 HG23 :: 1.325 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 113.053 Ave N Shift Values>> N :: 115.42(4.75) 1.L14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.39 C 0.34 K 0.22 R 0.03 C Shift Assignments>> C :: 180.426 CA :: 58.239 CB :: 41.896 CG :: 27.020 CD1 :: 25.405 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.063 HA :: 3.981 HB2 :: 1.890 HB3 :: 1.498 HG :: 1.768 HD11 :: 0.898 HD12 :: 0.898 HD13 :: 0.898 HD21 :: 0.898 HD22 :: 0.898 HD23 :: 0.898 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 121.679 Ave N Shift Values>> N :: 121.86(3.9) 1.E15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.19 W 0.18 E 0.16 R 0.15 Q 0.1 K 0.06 M 0.06 V 0.03 I 0.02 C Shift Assignments>> C :: 179.932 CA :: 58.447 CB :: 30.433 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 7.720 HA :: 3.833 HB2 :: 1.909 HB3 :: 1.679 HG2 :: 1.701 HG3 :: 1.701 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 118.531 Ave N Shift Values>> N :: 120.67(3.48) 1.L16 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> L 0.53 C 0.34 V 0.11 C Shift Assignments>> C :: 177.679 CA :: 58.335 CD1 :: 23.424 CD2 :: 23.437 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.358 HA :: 3.515 HB2 :: 0.440(S) HB3 :: -1.024(S) HG :: 1.096 HD11 :: -0.528(S) HD12 :: -0.528(S) HD13 :: -0.528(S) HD21 :: 0.466 HD22 :: 0.466 HD23 :: 0.466 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 124.369 Ave N Shift Values>> N :: 121.86(3.9) 1.E17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.19 W 0.17 K 0.13 I 0.13 E 0.12 Q 0.1 R 0.08 M 0.01 V 0.01 C Shift Assignments>> C :: 179.051 CA :: 59.290 CB :: 28.873 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 7.944 HA :: 4.264 HB2 :: 2.182 HB3 :: 1.974 HG2 :: 2.466 HG3 :: 2.357 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 119.298 Ave N Shift Values>> N :: 120.67(3.48) 1.K18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 V 0.21 K 0.12 W 0.09 M 0.07 R 0.07 Q 0.05 E 0.04 P 0.02 C Shift Assignments>> C :: 179.428 CA :: 59.900 CB :: 32.621 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.526 HA :: 3.926 HB2 :: 1.882 HB3 :: 1.882 HG2 :: 1.667 HG3 :: 1.667 HD2 :: 1.386 HD3 :: 1.386 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 118.657 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.18 W 0.17 K 0.14 E 0.13 Q 0.11 I 0.1 R 0.09 M 0.01 V 0.01 C Shift Assignments>> C :: 178.242 CA :: 59.073 CB :: 29.041 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 7.844 HA :: 4.156 HB2 :: 2.400 HG2 :: 2.422 HG3 :: 2.422 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 120.174 Ave N Shift Values>> N :: 120.67(3.48) 1.F20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.47 F 0.32 C 0.2 HN Overlap>> 1.R28 1.R28 C Shift Assignments>> C :: 176.132 CA :: 61.079 CB :: 39.333 CD1 :: 132.205 CD2 :: 132.561 CE1 :: 132.165 CE2 :: 131.425 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.923 HA :: 4.359 HB2 :: 3.223 HB3 :: 2.953 HD1 :: 7.565 HD2 :: 6.897 HE1 :: 7.788 HE2 :: 7.178 HZ :: 7.040 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 122.342 Ave N Shift Values>> N :: 120.45(4.18) 1.L21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.46 C 0.27 K 0.22 R 0.03 C Shift Assignments>> C :: 179.393 CA :: 56.726 CB :: 41.866 CG :: 26.989 CD1 :: 25.407 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 7.925 HA :: 3.967 HB2 :: 1.494 HB3 :: 1.820 HG :: 1.947 HD11 :: 0.942 HD12 :: 0.942 HD13 :: 0.942 HD21 :: 0.942 HD22 :: 0.942 HD23 :: 0.942 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 115.690 Ave N Shift Values>> N :: 121.86(3.9) 1.F22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.4 Y 0.39 C 0.2 HN Overlap>> 1.K55 1.K55 C Shift Assignments>> C :: 176.471 CA :: 60.046 CB :: 39.615 CD2 :: 131.954 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 7.583 HA :: 4.449 HB2 :: 3.296 HB3 :: 3.209 HD1 :: 7.338 HD2 :: 7.338 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 119.452 Ave N Shift Values>> N :: 120.45(4.18) 1.N23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.33 N 0.28 L 0.14 F 0.08 Y 0.06 C 0.06 K 0.01 C Shift Assignments>> C :: 173.506 CA :: 53.404 CB :: 40.270 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.377 HA :: 4.554 HB2 :: 2.832 HB3 :: 2.832 HD21 :: 7.377 HD22 :: 8.074 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 116.501 ND2 :: 115.725 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.M24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 M 0.34 Q 0.21 E 0.04 K 0.03 C Shift Assignments>> C :: 174.182 CA :: 57.448 CB :: 33.496 CG :: 31.599 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 8.212 HA :: 3.787 HB2 :: 1.656 HB3 :: 1.385 HG2 :: 1.978 HG3 :: 1.606 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 121.533 Ave N Shift Values>> N :: 120.09(3.57) 1.Y25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.69 C 0.3 C Shift Assignments>> C :: 175.097 CA :: 56.916 CB :: 40.291 CD1 :: 133.774 CE1 :: 117.892 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 7.757 HA :: 4.687 HB2 :: 2.920 HB3 :: 2.689 HD1 :: 7.147 HD2 :: 7.147 HE1 :: 6.794 HE2 :: 6.794 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 115.447 Ave N Shift Values>> N :: 120.52(4.2) 1.L26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.68 C 0.22 R 0.06 A 0.02 HN Overlap>> 2.E20 2.E20 C Shift Assignments>> C :: 178.271 CA :: 53.567 CB :: 43.864 CG :: 26.361 CD1 :: 23.984 CD2 :: 26.053 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.331 HA :: 4.585 HB2 :: 1.471 HB3 :: 1.230 HG :: 0.797 HD11 :: 0.492 HD12 :: 0.492 HD13 :: 0.492 HD21 :: 0.211 HD22 :: 0.211 HD23 :: 0.211 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 122.453 Ave N Shift Values>> N :: 121.86(3.9) 1.T27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.77 C 0.22 C Shift Assignments>> C :: 175.232 CA :: 60.657 CB :: 70.760 CG2 :: 22.490 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.721 HA :: 4.417 HB :: 4.692 HG21 :: 1.360 HG22 :: 1.360 HG23 :: 1.360 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 113.373 Ave N Shift Values>> N :: 115.42(4.75) 1.R28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 R 0.42 K 0.02 HN Overlap>> 1.F20 1.F20 C Shift Assignments>> C :: 178.623 CA :: 60.475 CB :: 29.760 CG :: 27.404 CD :: 43.252 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 9.006 HA :: 3.826 HB2 :: 1.811 HB3 :: 1.930 HG2 :: 1.748 HG3 :: 1.586 HD2 :: 3.175 HD3 :: 3.175 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 122.336 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.D29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.26 Y 0.23 D 0.12 L 0.12 C 0.11 I 0.05 K 0.04 N 0.02 C Shift Assignments>> C :: 178.537 CA :: 57.155 CB :: 40.343 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.476 HA :: 4.433 HB2 :: 2.685 HB3 :: 2.533 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 116.657 Ave N Shift Values>> N :: 120.65(3.86) 1.R30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.17 E 0.17 C 0.15 R 0.14 Q 0.14 K 0.11 M 0.05 I 0.02 V 0.01 C Shift Assignments>> C :: 177.767 CA :: 57.609 CB :: 29.858 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.777 HA :: 4.220 HB2 :: 1.923 HB3 :: 1.824 HG2 :: 1.610 HG3 :: 1.610 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 121.238 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.R31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.26 W 0.18 V 0.11 E 0.1 I 0.09 R 0.09 Q 0.05 K 0.04 P 0.02 M 0.02 C Shift Assignments>> C :: 177.332 CA :: 60.520 CB :: 30.359 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.670 HA :: 3.659 HB2 :: 2.049 HB3 :: 1.809 HG2 :: 1.561 HG3 :: 1.474 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 119.784 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.Y32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.6 C 0.39 C Shift Assignments>> C :: 177.539 CA :: 61.757 CB :: 38.180 CD1 :: 133.622 CE1 :: 118.277 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 7.869 HA :: 4.034 HB2 :: 3.190 HB3 :: 3.190 HD1 :: 7.247 HD2 :: 7.247 HE1 :: 6.801 HE2 :: 6.801 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 117.113 Ave N Shift Values>> N :: 120.52(4.2) 1.E33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 E 0.32 Q 0.09 K 0.09 I 0.06 M 0.05 C Shift Assignments>> C :: 178.327 CA :: 59.095 CB :: 30.045 CG :: 35.538 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 7.668 HA :: 4.118 HB2 :: 2.231 HB3 :: 2.088 HG2 :: 2.407 HG3 :: 2.407 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 120.240 Ave N Shift Values>> N :: 120.67(3.48) 1.V34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.87 C 0.12 C Shift Assignments>> C :: 177.282 CA :: 66.216 CB :: 32.063 CG1 :: 23.005 CG2 :: 22.624 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.684 HA :: 3.528 HB :: 1.939 HG11 :: 0.921 HG12 :: 0.921 HG13 :: 0.921 HG21 :: 0.804 HG22 :: 0.804 HG23 :: 0.804 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.152 Ave N Shift Values>> N :: 121.14(4.54) 1.A35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.7 A 0.18 I 0.08 C 0.02 HN Overlap>> 2.F4 2.F4 C Shift Assignments>> C :: 179.059 CA :: 56.057 CB :: 17.556 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.036 HA :: 3.569 HB1 :: 1.321 HB2 :: 1.321 HB3 :: 1.321 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.029 Ave N Shift Values>> N :: 123.23(3.54) 1.R36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 R 0.47 K 0.03 HN Overlap>> 1.Q12 1.Q12 C Shift Assignments>> C :: 180.265 CA :: 59.295 CB :: 30.230 CG :: 27.048 CD :: 43.200 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.762 HA :: 3.991 HB2 :: 1.720 HB3 :: 1.909 HG2 :: 1.577 HG3 :: 1.481 HD2 :: 3.216 HD3 :: 3.015 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 116.211 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.V37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.89 C 0.1 C Shift Assignments>> C :: 177.995 CA :: 65.657 CB :: 32.078 CG1 :: 22.624 CG2 :: 21.352 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.240 HA :: 3.815 HB :: 2.160 HG11 :: 1.095 HG12 :: 1.095 HG13 :: 1.095 HG21 :: 0.999 HG22 :: 0.999 HG23 :: 0.999 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 118.422 Ave N Shift Values>> N :: 121.14(4.54) 1.L38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.46 C 0.37 A 0.09 K 0.07 C Shift Assignments>> C :: 176.696 CA :: 54.488 CB :: 42.231 CD1 :: 22.936 CD2 :: 26.713 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 7.896 HA :: 4.483 HB2 :: 1.715 HB3 :: 1.420 HG :: 1.951 HD11 :: 0.752 HD12 :: 0.752 HD13 :: 0.752 HD21 :: 0.662 HD22 :: 0.662 HD23 :: 0.662 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 116.146 Ave N Shift Values>> N :: 121.86(3.9) 1.N39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.28 C 0.21 E 0.16 Y 0.1 M 0.08 F 0.07 D 0.03 K 0.01 I 0.01 C Shift Assignments>> C :: 173.811 CA :: 54.528 CB :: 37.000 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 7.991 HA :: 4.429 HB2 :: 3.244 HB3 :: 2.805 HD21 :: 7.462 HD22 :: 6.822 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 117.959 ND2 :: 111.674 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.86 A 0.11 L 0.01 C Shift Assignments>> C :: 176.529 CA :: 52.846 CB :: 47.969 CD1 :: 23.927 CD2 :: 27.892 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.503 HA :: 4.871 HB2 :: 1.717 HB3 :: 1.308 HG :: 1.530 HD11 :: 0.843 HD12 :: 0.843 HD13 :: 0.843 HD21 :: 0.700 HD22 :: 0.700 HD23 :: 0.700 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 119.283 Ave N Shift Values>> N :: 121.86(3.9) 1.T41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.82 C 0.17 C Shift Assignments>> C :: 176.670 CA :: 60.441 CB :: 70.759 CG2 :: 21.892 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.715 HA :: 4.651 HB :: 4.770 HG21 :: 1.284 HG22 :: 1.284 HG23 :: 1.284 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 109.367 Ave N Shift Values>> N :: 115.42(4.75) 1.E42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.49 C 0.4 E 0.08 C Shift Assignments>> C :: 178.601 CA :: 61.173 CB :: 29.470 CG :: 37.884 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 9.204 HA :: 3.655 HB2 :: 1.948 HB3 :: 1.948 HG2 :: 2.051 HG3 :: 2.318 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.238 Ave N Shift Values>> N :: 120.67(3.48) 1.R43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.13 S 0.13 Y 0.11 F 0.11 W 0.09 I 0.08 V 0.05 E 0.05 T 0.05 K 0.04 R 0.04 Q 0.03 M 0.02 L 0.01 C Shift Assignments>> C :: 177.948 CA :: 59.503 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.288 HA :: 3.985 HB2 :: 1.783 HB3 :: 1.783 HG2 :: 1.680 HG3 :: 1.680 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 119.442 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.Q44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.2 W 0.19 E 0.14 R 0.1 K 0.1 Q 0.09 I 0.08 V 0.03 M 0.02 C Shift Assignments>> C :: 180.699 CA :: 59.354 CB :: 29.692 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.039 HA :: 4.090 HB2 :: 2.011 HB3 :: 2.011 HG2 :: 2.576 HG3 :: 2.433 HE21 :: 7.427 HE22 :: 6.826 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 117.693 NE2 :: 111.515 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.V45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.8 C 0.18 C Shift Assignments>> C :: 176.654 CA :: 67.815 CB :: 32.174 CG1 :: 23.999 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.004 HA :: 3.753 HB :: 2.198 HG11 :: 0.983 HG12 :: 0.983 HG13 :: 0.983 HG21 :: 0.983 HG22 :: 0.983 HG23 :: 0.983 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 121.529 Ave N Shift Values>> N :: 121.14(4.54) 1.K46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.66 R 0.17 K 0.16 C Shift Assignments>> C :: 179.990 CA :: 60.301 CB :: 33.369 CE :: 43.080 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.557 HA :: 4.239 HB2 :: 2.189 HB3 :: 1.905 HE2 :: 3.415 HE3 :: 3.128 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 121.368 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.I47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.84 C 0.15 C Shift Assignments>> C :: 177.645 CA :: 64.493 CB :: 38.276 CG1 :: 29.311 CG2 :: 17.610 CD1 :: 13.325 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.798 HA :: 3.885 HB :: 1.975 HG12 :: 1.351 HG13 :: 1.735 HG21 :: 1.039 HG22 :: 1.039 HG23 :: 1.039 HD11 :: 0.869 HD12 :: 0.869 HD13 :: 0.869 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 119.417 Ave N Shift Values>> N :: 121.46(4.28) 1.W48 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.61 W 0.38 C Shift Assignments>> C :: 179.993 CA :: 63.329 CB :: 29.266 CD1 :: 127.025 CZ2 :: 114.569 CZ3 :: 123.814 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 8.088 HA :: 3.923 HB2 :: 3.274 HB3 :: 3.512 HD1 :: 5.905(S) HE1 :: 9.909 HZ2 :: 7.197 HZ3 :: 6.574 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 122.491 NE1 :: 128.878 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.F49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.23 S 0.22 V 0.18 T 0.16 I 0.12 C 0.03 C Shift Assignments>> C :: 177.866 CA :: 63.533 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.885 HA :: 3.887 HB2 :: 3.599 HB3 :: 3.290 HD1 :: 7.807 HZ :: 7.218 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 119.536 Ave N Shift Values>> N :: 120.45(4.18) 1.Q50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 K 0.23 Q 0.22 E 0.07 I 0.04 R 0.04 M 0.01 C Shift Assignments>> C :: 178.939 CA :: 59.610 CB :: 28.647 CG :: 34.025 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.259 HA :: 4.029 HB2 :: 2.308 HB3 :: 2.156 HG2 :: 2.556 HG3 :: 2.453 HE21 :: 7.584 HE22 :: 6.959 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 118.849 NE2 :: 111.332 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.N51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.22 F 0.18 C 0.18 N 0.15 D 0.08 E 0.06 I 0.03 L 0.03 M 0.02 C Shift Assignments>> C :: 177.308 CA :: 55.951 CB :: 38.238 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.355 HA :: 4.284 HB2 :: 2.612 HB3 :: 2.401 HD21 :: 7.369 HD22 :: 6.928 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 118.622 ND2 :: 112.749 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.R52 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> Q 0.19 K 0.17 C 0.14 W 0.13 E 0.12 R 0.09 L 0.06 I 0.03 M 0.02 C Shift Assignments>> C :: 179.398 CA :: 56.610 CB :: 28.369 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.192 HA :: 3.414 HB2 :: 0.792(S) HB3 :: -0.219(S) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 123.101 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.R53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.13 C 0.13 S 0.1 T 0.1 V 0.09 Y 0.09 F 0.09 W 0.07 E 0.03 K 0.03 R 0.03 Q 0.02 M 0.01 C Shift Assignments>> C :: 179.088 CA :: 60.200 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.059 HA :: 4.084 HB2 :: 1.854 HB3 :: 1.854 HG2 :: 1.558 HG3 :: 1.558 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 118.798 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.M54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.21 K 0.17 M 0.14 R 0.13 W 0.12 E 0.09 V 0.06 Q 0.05 C Shift Assignments>> C :: 178.274 CA :: 58.148 CG :: 32.120 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 7.661 HA :: 4.233 HB2 :: 2.171 HB3 :: 2.171 HG2 :: 2.733 HG3 :: 2.615 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 118.895 Ave N Shift Values>> N :: 120.09(3.57) 1.K55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 K 0.45 R 0.08 HN Overlap>> 1.F22 1.F22 C Shift Assignments>> C :: 177.884 CA :: 58.368 CB :: 32.609 CG :: 25.130 CD :: 29.381 CE :: 41.833 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.668 HA :: 3.986 HB2 :: 1.737 HB3 :: 1.737 HG2 :: 1.278 HG3 :: 1.278 HD2 :: 1.437 HD3 :: 1.437 HE2 :: 2.767 HE3 :: 2.767 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 119.455 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.M56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 M 0.45 A 0.02 V 0.01 I 0.01 C Shift Assignments>> C :: 177.247 CA :: 57.626 CB :: 33.054 CE :: 17.543 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 7.582 HA :: 4.237 HE1 :: 2.215 HE2 :: 2.215 HE3 :: 2.215 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 118.083 Ave N Shift Values>> N :: 120.09(3.57) 1.K57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 K 0.39 R 0.11 Q 0.05 V 0.01 C Shift Assignments>> C :: 177.706 CA :: 57.960 CB :: 32.777 CG :: 25.358 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.923 HA :: 4.173 HB2 :: 1.902 HB3 :: 1.902 HG2 :: 1.586 HG3 :: 1.482 HD2 :: 1.723 HD3 :: 1.723 HE2 :: 2.993 HE3 :: 2.993 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 119.884 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.46 C 0.45 R 0.08 C Shift Assignments>> C :: 177.417 CA :: 57.556 CB :: 32.786 CG :: 25.072 CD :: 29.276 CE :: 41.831 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.005 HA :: 4.205 HB2 :: 1.875 HB3 :: 1.875 HG2 :: 1.496 HG3 :: 1.427 HD2 :: 1.661 HD3 :: 1.661 HE2 :: 2.965 HE3 :: 2.965 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 120.321 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.M59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.43 C 0.37 Q 0.16 K 0.01 E 0.01 C Shift Assignments>> C :: 176.649 CA :: 56.382 CB :: 32.949 CG :: 32.145 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 8.147 HA :: 4.369 HB2 :: 2.065 HB3 :: 2.136 HG2 :: 2.659 HG3 :: 2.554 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 119.658 Ave N Shift Values>> N :: 120.09(3.57) 1.N60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.44 D 0.18 C 0.1 Y 0.09 F 0.09 L 0.05 C Shift Assignments>> C :: 175.492 CA :: 53.796 CB :: 38.841 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.269 HA :: 4.680 HB2 :: 2.867 HB3 :: 2.816 HD21 :: 7.644 HD22 :: 6.953 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 119.239 ND2 :: 112.631 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 2.N1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.5 D 0.16 C 0.1 Y 0.08 F 0.08 L 0.04 C Shift Assignments>> C :: 175.040 CA :: 53.439 CB :: 38.668 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.531 HA :: 4.665 HB2 :: 2.847 HB3 :: 2.763 HD21 :: 7.627 HD22 :: 6.941 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 119.697 ND2 :: 113.137 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 2.Q2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.18 K 0.15 W 0.15 E 0.14 R 0.14 C 0.13 M 0.05 I 0.01 C Shift Assignments>> C :: 175.710 CA :: 56.006 CB :: 29.464 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.345 HA :: 4.279 HB2 :: 2.046 HB3 :: 1.923 HG2 :: 2.271 HG3 :: 2.271 HE21 :: 7.516 HE22 :: 6.850 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 120.495 NE2 :: 112.446 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 2.E3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.17 E 0.16 W 0.16 Q 0.15 C 0.14 K 0.09 M 0.07 I 0.01 HN Overlap>> 2.D18 2.D18 C Shift Assignments>> C :: 176.096 CA :: 56.677 CB :: 30.197 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.393 HA :: 4.198 HB2 :: 1.907 HB3 :: 1.836 HG2 :: 2.157 HG3 :: 2.056 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.647 Ave N Shift Values>> N :: 120.67(3.48) 2.F4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.28 Y 0.27 C 0.13 D 0.1 L 0.09 I 0.06 N 0.03 K 0.01 HN Overlap>> 1.A35 1.A35 C Shift Assignments>> C :: 175.311 CA :: 57.282 CB :: 39.814 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.140 HA :: 4.658 HB2 :: 3.170 HB3 :: 2.969 HD1 :: 7.225 HD2 :: 7.225 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 119.996 Ave N Shift Values>> N :: 120.45(4.18) 2.D5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.31 L 0.23 K 0.12 N 0.09 F 0.08 Y 0.06 C 0.05 R 0.02 C Shift Assignments>> C :: 176.065 CA :: 54.227 CB :: 41.331 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.365 HA :: 4.630 HB2 :: 2.696 HB3 :: 2.603 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 122.057 Ave N Shift Values>> N :: 120.65(3.86) 2.S6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 2.T10 2.T10 C Shift Assignments>> C :: 174.606 CA :: 58.381 CB :: 63.972 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.238 HA :: 4.414 HB2 :: 3.913 HB3 :: 3.829 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 116.413 Ave N Shift Values>> N :: 116.28(3.52) 2.E7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.28 C 0.26 K 0.17 M 0.17 E 0.07 C Shift Assignments>> C :: 176.370 CA :: 56.608 CB :: 30.345 CG :: 33.769 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.521 HA :: 4.277 HB2 :: 2.056 HB3 :: 1.930 HG2 :: 2.281 HG3 :: 2.281 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.606 Ave N Shift Values>> N :: 120.67(3.48) 2.E8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.18 E 0.16 W 0.15 C 0.15 Q 0.13 M 0.1 K 0.08 V 0.01 C Shift Assignments>> C :: 176.491 CA :: 56.489 CB :: 30.611 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.428 HA :: 4.305 HB2 :: 2.075 HB3 :: 1.934 HG2 :: 2.261 HG3 :: 2.261 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.174 Ave N Shift Values>> N :: 120.67(3.48) 2.E9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.18 E 0.16 W 0.16 C 0.15 Q 0.13 M 0.1 K 0.08 V 0.01 C Shift Assignments>> C :: 176.478 CA :: 56.545 CB :: 30.577 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.321 HA :: 4.339 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.365 Ave N Shift Values>> N :: 120.67(3.48) 2.T10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.89 C 0.1 HN Overlap>> 2.S6 2.S6 C Shift Assignments>> C :: 174.365 CA :: 61.704 CB :: 69.938 CG2 :: 21.617 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.305 HA :: 4.395 HB :: 4.171 HG21 :: 1.181 HG22 :: 1.181 HG23 :: 1.181 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 116.377 Ave N Shift Values>> N :: 115.42(4.75) 2.V11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.65 C 0.33 HN Overlap>> 1.K3 1.K4 1.K3 1.K4 C Shift Assignments>> C :: 176.112 CA :: 62.223 CB :: 32.948 CG1 :: 20.929 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.291 HA :: 4.145 HB :: 2.067 HG11 :: 0.922 HG12 :: 0.922 HG13 :: 0.922 HG21 :: 0.922 HG22 :: 0.922 HG23 :: 0.922 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 122.870 Ave N Shift Values>> N :: 121.14(4.54) 2.E12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.18 E 0.16 W 0.16 C 0.15 Q 0.13 M 0.1 K 0.08 HN Overlap>> 2.E17 2.E17 C Shift Assignments>> C :: 176.192 CA :: 56.513 CB :: 30.552 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.540 HA :: 4.273 HB2 :: 2.035 HB3 :: 1.915 HG2 :: 2.247 HG3 :: 2.247 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 124.767 Ave N Shift Values>> N :: 120.67(3.48) 2.D13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.29 L 0.23 K 0.13 F 0.09 N 0.08 Y 0.07 C 0.05 R 0.02 HN Overlap>> 2.D18 2.D18 C Shift Assignments>> C :: 176.288 CA :: 54.531 CB :: 41.300 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.362 HA :: 4.594 HB2 :: 2.686 HB3 :: 2.623 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 121.808 Ave N Shift Values>> N :: 120.65(3.86) 2.S14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.T1 1.T1 C Shift Assignments>> C :: 174.371 CA :: 58.410 CB :: 63.816 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.224 HA :: 4.406 HB2 :: 3.853 HB3 :: 3.853 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 115.830 Ave N Shift Values>> N :: 116.28(3.52) 2.L15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.66 C 0.28 R 0.03 A 0.01 C Shift Assignments>> C :: 177.209 CA :: 55.185 CB :: 42.209 CG :: 27.004 CD1 :: 25.011 CD2 :: 23.565 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.242 HA :: 4.391 HB2 :: 1.670 HB3 :: 1.595 HG :: 1.603 HD11 :: 0.906 HD12 :: 0.906 HD13 :: 0.906 HD21 :: 0.840 HD22 :: 0.840 HD23 :: 0.840 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 123.717 Ave N Shift Values>> N :: 121.86(3.9) 2.V16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.67 C 0.32 C Shift Assignments>> C :: 176.104 CA :: 62.305 CB :: 32.903 CG1 :: 21.234 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.033 HA :: 4.097 HB :: 2.050 HG11 :: 0.916 HG12 :: 0.916 HG13 :: 0.916 HG21 :: 0.916 HG22 :: 0.916 HG23 :: 0.916 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.824 Ave N Shift Values>> N :: 121.14(4.54) 2.E17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.18 E 0.15 W 0.15 C 0.15 Q 0.13 M 0.1 K 0.08 HN Overlap>> 2.E12 2.E12 C Shift Assignments>> C :: 176.061 CA :: 56.419 CB :: 30.625 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.490 HA :: 4.284 HB2 :: 2.032 HB3 :: 1.911 HG2 :: 2.230 HG3 :: 2.230 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 124.701 Ave N Shift Values>> N :: 120.67(3.48) 2.D18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.31 L 0.23 K 0.12 F 0.09 N 0.09 Y 0.06 C 0.05 R 0.01 HN Overlap>> 2.D13 2.E3 2.D13 2.E3 C Shift Assignments>> C :: 176.128 CA :: 54.328 CB :: 41.293 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.339 HA :: 4.563 HB2 :: 2.620 HB3 :: 2.620 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 121.736 Ave N Shift Values>> N :: 120.65(3.86) 2.S19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.T1 1.T1 C Shift Assignments>> C :: 174.304 CA :: 58.275 CB :: 63.902 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.160 HA :: 4.372 HB2 :: 3.774 HB3 :: 3.731 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 115.684 Ave N Shift Values>> N :: 116.28(3.52) 2.E20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.41 C 0.34 M 0.11 K 0.05 Q 0.04 I 0.02 HN Overlap>> 1.L26 1.L26 C Shift Assignments>> C :: 175.207 CA :: 56.484 CB :: 30.381 CG :: 36.371 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.303 HA :: 4.239 HB2 :: 1.940 HB3 :: 1.789 HG2 :: 2.154 HG3 :: 2.064 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.546 Ave N Shift Values>> N :: 120.67(3.48) ########################################################################### Overall Results: #Consistent: 77 #Clerical: 0 #Suspicious: 3 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 79 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 80 #Suspicious: 0 C Shift Results: #Consistent: 300 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 542 #Duplicate: 0 #Unknown: 0 #Suspicious: 8 #Anomalous: 0 N Shift Results: #Consistent: 88 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.L16 HB2 = 0.440(S), Expected = 1.61, Std = 0.3400, ChiSquare = 5.7919e-04 1.L16 HB3 = -1.024(S), Expected = 1.52, Std = 0.3600, ChiSquare = 1.5870e-12 1.L16 HD11 = -0.528(S), Expected = 0.75, Std = 0.2800, ChiSquare = 5.0120e-06 1.L16 HD12 = -0.528(S), Expected = 0.75, Std = 0.2800, ChiSquare = 5.0120e-06 1.L16 HD13 = -0.528(S), Expected = 0.75, Std = 0.2800, ChiSquare = 5.0120e-06 1.W48 HD1 = 5.905(S), Expected = 7.14, Std = 0.3600, ChiSquare = 6.0235e-04 1.R52 HB2 = 0.792(S), Expected = 1.79, Std = 0.2700, ChiSquare = 2.1877e-04 1.R52 HB3 = -0.219(S), Expected = 1.76, Std = 0.2800, ChiSquare = 1.5734e-12